Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86470/Gau-20692.inp" -scrdir="/home/scan-user-1/run/86470/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20693. 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=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6345766.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- PMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.29489 0.76613 -1.20025 H -0.06336 1.77437 -1.20123 H 1.36488 0.76781 -1.19927 H -0.06019 0.2606 -2.0739 C 0.29489 0.76613 1.20025 H -0.06142 1.77506 1.20004 H -0.06213 0.26197 2.0739 H 1.36489 0.76575 1.20046 C -1.66512 0.07319 0. H -2.02179 -0.43096 -0.8738 H -2.02179 -0.43146 0.87351 H -2.02178 1.082 0.00029 C 0.29486 -1.31276 0. H 1.36486 -1.31278 -0.00023 H -0.06162 -1.8171 0.87377 H -0.062 -1.81723 -0.87354 P -0.19512 0.07317 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9761 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0239 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9761 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9761 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9761 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0239 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0239 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9761 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9761 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9834 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9834 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0166 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9834 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0166 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9834 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0166 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9834 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9834 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9869 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0132 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9869 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9869 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9869 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0131 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0131 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9869 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9869 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294887 0.766129 -1.200250 2 1 0 -0.063364 1.774373 -1.201229 3 1 0 1.364885 0.767810 -1.199272 4 1 0 -0.060188 0.260602 -2.073900 5 6 0 0.294887 0.766129 1.200250 6 1 0 -0.061424 1.775060 1.200040 7 1 0 -0.062130 0.261973 2.073901 8 1 0 1.364886 0.765752 1.200461 9 6 0 -1.665122 0.073189 0.000000 10 1 0 -2.021795 -0.430956 -0.873798 11 1 0 -2.021795 -0.431463 0.873505 12 1 0 -2.021776 1.081999 0.000292 13 6 0 0.294861 -1.312765 0.000000 14 1 0 1.364861 -1.312777 -0.000232 15 1 0 -0.061623 -1.817096 0.873767 16 1 0 -0.062000 -1.817230 -0.873536 17 15 0 -0.195122 0.073171 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.629068 2.627281 3.331921 0.000000 6 H 2.627983 2.401270 2.967425 3.607252 1.070000 7 H 3.331922 3.607469 3.606370 4.147802 1.070000 8 H 2.628367 2.970746 2.399734 3.606585 1.070000 9 C 2.400500 2.627281 3.331920 2.629068 2.400500 10 H 2.628040 2.967513 3.607294 2.401333 3.331921 11 H 3.331921 3.606339 4.147802 3.607500 2.628307 12 H 2.628308 2.399669 3.606542 2.970656 2.628041 13 C 2.400500 3.331920 2.629067 2.627281 2.400500 14 H 2.628068 3.607314 2.401363 2.967556 2.628279 15 H 3.331921 4.147802 3.607514 3.606324 2.628068 16 H 2.628280 3.606521 2.970612 2.399639 3.331921 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628366 2.627982 3.331921 0.000000 10 H 3.606988 3.606850 4.147803 1.070000 0.000000 11 H 2.969582 2.400435 3.606914 1.070000 1.747303 12 H 2.400564 2.968587 3.606924 1.070000 1.747303 13 C 3.331921 2.628366 2.627982 2.400500 2.628308 14 H 3.606894 2.969540 2.400405 3.331921 3.606960 15 H 3.606943 2.400594 2.968629 2.628280 2.969451 16 H 4.147802 3.607003 3.606835 2.628069 2.400531 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628041 3.331922 0.000000 14 H 3.606878 4.147803 1.070000 0.000000 15 H 2.400469 3.606925 1.070000 1.747303 0.000000 16 H 2.968720 3.606913 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836118 -0.162532 -1.198077 2 1 0 1.608587 0.577867 -1.197045 3 1 0 1.276680 -1.137622 -1.195953 4 1 0 0.231691 -0.046147 -2.073304 5 6 0 0.829869 -0.162532 1.202415 6 1 0 1.603758 0.576380 1.204219 7 1 0 0.221346 -0.043814 2.074484 8 1 0 1.268556 -1.138468 1.203767 9 6 0 -0.603140 1.340567 -0.001570 10 1 0 -1.206962 1.458976 -0.876943 11 1 0 -1.211973 1.458769 0.870353 12 1 0 0.170497 2.079743 0.000736 13 6 0 -1.062848 -1.015503 -0.002767 14 1 0 -0.623827 -1.991290 -0.001856 15 1 0 -1.671313 -0.897342 0.869419 16 1 0 -1.667041 -0.897053 -0.877879 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 311.5993987892 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 6.54D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467817157 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23740 -10.34297 -10.34297 -10.34297 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91051 -4.91051 -4.91051 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94588 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69726 -0.64885 -0.64885 -0.58632 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08330 -0.08330 -0.05337 Alpha virt. eigenvalues -- -0.05337 -0.02310 -0.02310 -0.02310 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06935 0.06935 0.06935 Alpha virt. eigenvalues -- 0.16273 0.21287 0.21287 0.21287 0.28375 Alpha virt. eigenvalues -- 0.28376 0.38775 0.41749 0.41749 0.41749 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52785 0.52785 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62586 0.62586 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67542 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79327 0.79328 0.81402 Alpha virt. eigenvalues -- 0.81402 1.16016 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28134 1.29809 1.29810 Alpha virt. eigenvalues -- 1.29811 1.45211 1.45211 1.70058 1.70058 Alpha virt. eigenvalues -- 1.70058 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88912 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93663 1.95605 1.95605 2.04698 2.19917 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38171 2.39856 2.39856 Alpha virt. eigenvalues -- 2.50881 2.50881 2.50881 2.56142 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70424 2.70424 2.78868 Alpha virt. eigenvalues -- 2.78868 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26749 Alpha virt. eigenvalues -- 3.26749 3.26749 3.40194 3.40195 3.50221 Alpha virt. eigenvalues -- 4.41911 4.41911 4.41911 4.46008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121464 0.380286 0.380284 0.380288 -0.090722 -0.010006 2 H 0.380286 0.475482 -0.009158 -0.009158 -0.010011 0.000696 3 H 0.380284 -0.009158 0.475485 -0.009158 -0.010014 -0.000553 4 H 0.380288 -0.009158 -0.009158 0.475487 0.006533 0.000172 5 C -0.090722 -0.010011 -0.010014 0.006533 5.121464 0.380266 6 H -0.010006 0.000696 -0.000553 0.000172 0.380266 0.475469 7 H 0.006533 0.000170 0.000173 -0.000198 0.380286 -0.009158 8 H -0.010019 -0.000545 0.000703 0.000171 0.380305 -0.009158 9 C -0.090721 -0.010015 0.006533 -0.010011 -0.090721 -0.010016 10 H -0.010005 -0.000553 0.000172 0.000696 0.006532 0.000171 11 H 0.006533 0.000173 -0.000198 0.000170 -0.010020 -0.000548 12 H -0.010020 0.000703 0.000171 -0.000545 -0.010009 0.000699 13 C -0.090717 0.006532 -0.010010 -0.010014 -0.090718 0.006532 14 H -0.010006 0.000172 0.000696 -0.000553 -0.010017 0.000171 15 H 0.006533 -0.000198 0.000170 0.000173 -0.010005 0.000172 16 H -0.010021 0.000171 -0.000545 0.000703 0.006533 -0.000198 17 P 0.446563 -0.025111 -0.025114 -0.025118 0.446564 -0.025084 7 8 9 10 11 12 1 C 0.006533 -0.010019 -0.090721 -0.010005 0.006533 -0.010020 2 H 0.000170 -0.000545 -0.010015 -0.000553 0.000173 0.000703 3 H 0.000173 0.000703 0.006533 0.000172 -0.000198 0.000171 4 H -0.000198 0.000171 -0.010011 0.000696 0.000170 -0.000545 5 C 0.380286 0.380305 -0.090721 0.006532 -0.010020 -0.010009 6 H -0.009158 -0.009158 -0.010016 0.000171 -0.000548 0.000699 7 H 0.475486 -0.009158 -0.010005 0.000172 0.000700 -0.000550 8 H -0.009158 0.475499 0.006533 -0.000198 0.000171 0.000172 9 C -0.010005 0.006533 5.121451 0.380268 0.380289 0.380303 10 H 0.000172 -0.000198 0.380268 0.475474 -0.009158 -0.009158 11 H 0.000700 0.000171 0.380289 -0.009158 0.475488 -0.009158 12 H -0.000550 0.000172 0.380303 -0.009158 -0.009158 0.475499 13 C -0.010019 -0.010009 -0.090721 -0.010017 -0.010005 0.006533 14 H -0.000548 0.000700 0.006532 0.000171 0.000172 -0.000198 15 H 0.000699 -0.000550 -0.010021 -0.000548 0.000700 0.000171 16 H 0.000171 0.000172 -0.010008 0.000699 -0.000550 0.000172 17 P -0.025116 -0.025144 0.446565 -0.025088 -0.025118 -0.025139 13 14 15 16 17 1 C -0.090717 -0.010006 0.006533 -0.010021 0.446563 2 H 0.006532 0.000172 -0.000198 0.000171 -0.025111 3 H -0.010010 0.000696 0.000170 -0.000545 -0.025114 4 H -0.010014 -0.000553 0.000173 0.000703 -0.025118 5 C -0.090718 -0.010017 -0.010005 0.006533 0.446564 6 H 0.006532 0.000171 0.000172 -0.000198 -0.025084 7 H -0.010019 -0.000548 0.000699 0.000171 -0.025116 8 H -0.010009 0.000700 -0.000550 0.000172 -0.025144 9 C -0.090721 0.006532 -0.010021 -0.010008 0.446565 10 H -0.010017 0.000171 -0.000548 0.000699 -0.025088 11 H -0.010005 0.000172 0.000700 -0.000550 -0.025118 12 H 0.006533 -0.000198 0.000171 0.000172 -0.025139 13 C 5.121417 0.380271 0.380287 0.380306 0.446563 14 H 0.380271 0.475479 -0.009159 -0.009159 -0.025088 15 H 0.380287 -0.009159 0.475495 -0.009160 -0.025114 16 H 0.380306 -0.009159 -0.009160 0.475508 -0.025142 17 P 0.446563 -0.025088 -0.025114 -0.025142 13.334513 Mulliken charges: 1 1 C -0.396247 2 H 0.200364 3 H 0.200364 4 H 0.200362 5 C -0.396246 6 H 0.200373 7 H 0.200363 8 H 0.200354 9 C -0.396235 10 H 0.200370 11 H 0.200360 12 H 0.200353 13 C -0.396211 14 H 0.200365 15 H 0.200355 16 H 0.200346 17 P 0.180609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204844 5 C 0.204844 9 C 0.204848 13 C 0.204855 17 P 0.180609 Electronic spatial extent (au): = 442.8988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8771 YY= -31.8771 ZZ= -31.8771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1942 YYY= -0.9980 ZZZ= -0.0140 XYY= 1.5819 XXY= 0.6529 XXZ= 0.0091 XZZ= -1.7758 YZZ= 0.3453 YYZ= 0.0050 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5107 YYYY= -175.1891 ZZZZ= -175.5837 XXXY= 2.0320 XXXZ= -0.0265 YYYX= -0.9574 YYYZ= -0.0097 ZZZX= 0.0149 ZZZY= -0.0011 XXYY= -57.2185 XXZZ= -56.8237 YYZZ= -62.1455 XXYZ= 0.0107 YYXZ= 0.0116 ZZXY= -1.0747 N-N= 3.115993987892D+02 E-N=-1.793978019429D+03 KE= 5.019524219038D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.104182394 0.147353620 -0.255203087 2 1 0.000030101 0.018002263 -0.010464361 3 1 0.016964030 0.006042752 -0.010450913 4 1 0.000041955 0.000046265 -0.020817619 5 6 0.104176519 0.147356177 0.255202042 6 1 0.000038416 0.018008428 0.010458852 7 1 0.000030298 0.000053776 0.020817477 8 1 0.016962056 0.006033653 0.010457461 9 6 -0.312561941 -0.000005075 -0.000003581 10 1 -0.017033259 -0.005984037 -0.010370626 11 1 -0.017032891 -0.005991845 0.010363372 12 1 -0.017028586 0.011973070 0.000004193 13 6 0.104200120 -0.294685725 0.000004077 14 1 0.016958334 -0.012065027 -0.000004149 15 1 0.000034964 -0.018034758 0.010367326 16 1 0.000027365 -0.018037191 -0.010360676 17 15 0.000010125 -0.000066349 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.312561941 RMS 0.088115620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363673273 RMS 0.080849819 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19162701D-01 EMin= 5.52951957D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07293493 RMS(Int)= 0.00005700 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00003383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R2 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R3 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R4 2.77790 0.36367 0.00000 0.14631 0.14631 2.92421 R5 2.02201 0.01697 0.00000 0.01116 0.01116 2.03317 R6 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R7 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R8 2.77790 0.36367 0.00000 0.14631 0.14631 2.92421 R9 2.02201 0.01697 0.00000 0.01116 0.01116 2.03317 R10 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R11 2.02201 0.01697 0.00000 0.01116 0.01116 2.03317 R12 2.77790 0.36366 0.00000 0.14630 0.14630 2.92420 R13 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R14 2.02201 0.01696 0.00000 0.01116 0.01116 2.03316 R15 2.02201 0.01695 0.00000 0.01116 0.01116 2.03316 R16 2.77790 0.36362 0.00000 0.14629 0.14629 2.92419 A1 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89960 A2 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A3 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A4 1.91063 -0.01220 0.00000 -0.01097 -0.01104 1.89960 A5 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A6 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A7 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A8 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A9 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A10 1.91063 -0.01220 0.00000 -0.01097 -0.01104 1.89960 A11 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A12 1.91063 0.01221 0.00000 0.01098 0.01091 1.92155 A13 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A14 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A15 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A16 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A17 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A18 1.91063 0.01219 0.00000 0.01096 0.01090 1.92153 A19 1.91063 -0.01219 0.00000 -0.01096 -0.01103 1.89961 A20 1.91063 -0.01219 0.00000 -0.01096 -0.01102 1.89961 A21 1.91063 0.01221 0.00000 0.01098 0.01091 1.92155 A22 1.91063 -0.01218 0.00000 -0.01096 -0.01102 1.89961 A23 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A24 1.91063 0.01218 0.00000 0.01095 0.01089 1.92152 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D2 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D3 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D4 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D5 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D6 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D7 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D8 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D9 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D10 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D11 -1.04761 0.00000 0.00000 0.00000 0.00000 -1.04761 D12 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D13 3.14118 0.00000 0.00000 0.00000 0.00000 3.14117 D14 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D15 -1.04761 0.00000 0.00000 0.00000 0.00000 -1.04761 D16 -1.04761 0.00000 0.00000 0.00000 0.00000 -1.04762 D17 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D18 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D19 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D20 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D21 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D22 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D23 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D25 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D26 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D29 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D30 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D31 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D32 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D33 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D34 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D35 3.14136 -0.00001 0.00000 -0.00001 -0.00001 3.14136 D36 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 Item Value Threshold Converged? Maximum Force 0.363673 0.000002 NO RMS Force 0.080850 0.000001 NO Maximum Displacement 0.170890 0.000006 NO RMS Displacement 0.072932 0.000004 NO Predicted change in Energy=-1.803159D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320693 0.802623 -1.263466 2 1 0 -0.033965 1.818333 -1.274615 3 1 0 1.396534 0.810169 -1.272661 4 1 0 -0.030802 0.302168 -2.148661 5 6 0 0.320692 0.802623 1.263466 6 1 0 -0.032033 1.819020 1.273429 7 1 0 -0.032740 0.303535 2.148661 8 1 0 1.396535 0.808119 1.273847 9 6 0 -1.742539 0.073183 0.000000 10 1 0 -2.112225 -0.431760 -0.875182 11 1 0 -2.112225 -0.432268 0.874887 12 1 0 -2.112199 1.083592 0.000293 13 6 0 0.320669 -1.385755 0.000000 14 1 0 1.396509 -1.397507 -0.000232 15 1 0 -0.032238 -1.902604 0.875154 16 1 0 -0.032618 -1.902740 -0.874918 17 15 0 -0.195119 0.073165 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075906 0.000000 3 H 1.075907 1.750065 0.000000 4 H 1.075906 1.750064 1.750066 0.000000 5 C 2.526932 2.756684 2.754892 3.466499 0.000000 6 H 2.755598 2.548045 3.088877 3.743200 1.075907 7 H 3.466499 3.743453 3.742319 4.297323 1.075906 8 H 2.755980 3.092171 2.546509 3.742572 1.075906 9 C 2.526926 2.754890 3.466496 2.756668 2.526926 10 H 2.755640 3.088952 3.743229 2.548081 3.466497 11 H 3.466497 3.742289 4.297325 3.743469 2.755910 12 H 2.755902 2.546427 3.742511 3.092061 2.755633 13 C 2.526924 3.466496 2.756671 2.754880 2.526924 14 H 2.755669 3.743252 2.548118 3.088990 2.755883 15 H 3.466483 4.297311 3.743479 3.742256 2.755649 16 H 2.755864 3.742478 3.092014 2.546378 3.466483 17 P 1.547423 2.167078 2.167072 2.167069 1.547423 6 7 8 9 10 6 H 0.000000 7 H 1.750065 0.000000 8 H 1.750065 1.750066 0.000000 9 C 2.755975 2.755580 3.466497 0.000000 10 H 3.742958 3.742798 4.297327 1.075908 0.000000 11 H 3.091009 2.547188 3.742877 1.075907 1.750068 12 H 2.547317 3.090004 3.742865 1.075907 1.750071 13 C 3.466497 2.755965 2.755586 2.526920 2.755907 14 H 3.742859 3.090961 2.547168 3.466490 3.742916 15 H 3.742874 2.547326 3.090043 2.755858 3.090857 16 H 4.297312 3.742951 3.742783 2.755645 2.547262 17 P 2.167078 2.167068 2.167073 1.547420 2.167068 11 12 13 14 15 11 H 0.000000 12 H 1.750070 0.000000 13 C 2.755637 3.466486 0.000000 14 H 3.742825 4.297312 1.075905 0.000000 15 H 2.547201 3.742858 1.075904 1.750070 0.000000 16 H 3.090125 3.742838 1.075903 1.750069 1.750072 17 P 2.167068 2.167063 1.547412 2.167062 2.167046 16 17 16 H 0.000000 17 P 2.167046 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271011 -0.816513 0.335188 2 1 0 1.279955 -1.074431 1.379684 3 1 0 1.293096 -1.721461 -0.246325 4 1 0 2.150930 -0.238847 0.112433 5 6 0 -1.255735 -0.844613 0.322913 6 1 0 -1.267877 -1.104759 1.366826 7 1 0 -2.146097 -0.285759 0.093761 8 1 0 -1.253229 -1.748659 -0.260413 9 6 0 -0.018519 1.295824 0.845576 10 1 0 0.851160 1.891065 0.628954 11 1 0 -0.898781 1.871882 0.620027 12 1 0 -0.021206 1.053239 1.893775 13 6 0 0.003242 0.365303 -1.503675 14 1 0 0.016327 -0.529199 -2.101393 15 1 0 -0.877108 0.933534 -1.747940 16 1 0 0.872830 0.953388 -1.739345 17 15 0 0.000000 0.000000 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142826 4.4142672 4.4142552 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 298.6623346384 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.621561 -0.343997 0.619187 0.334567 Ang=-103.14 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642652838 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.063655674 0.090022541 -0.155925219 2 1 -0.000600790 0.013427440 -0.006780607 3 1 0.012853714 0.003913314 -0.006768682 4 1 -0.000595438 -0.000848976 -0.015016903 5 6 0.063642804 0.090024133 0.155920299 6 1 -0.000597607 0.013428616 0.006773001 7 1 -0.000605095 -0.000842961 0.015015995 8 1 0.012854643 0.003904900 0.006776018 9 6 -0.190985429 -0.000014067 -0.000003348 10 1 -0.011668450 -0.004757058 -0.008241628 11 1 -0.011663078 -0.004761609 0.008236773 12 1 -0.011666946 0.009514518 0.000000139 13 6 0.063661152 -0.180048668 0.000002186 14 1 0.012865450 -0.007823908 -0.000002738 15 1 -0.000595958 -0.012585104 0.008244803 16 1 -0.000603362 -0.012586653 -0.008240781 17 15 0.000048715 0.000033543 0.000010693 ------------------------------------------------------------------- Cartesian Forces: Max 0.190985429 RMS 0.053978844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225983902 RMS 0.050325367 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-01 DEPred=-1.80D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10497580 RMS(Int)= 0.02048599 Iteration 2 RMS(Cart)= 0.04092276 RMS(Int)= 0.00019108 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R2 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R3 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R4 2.92421 0.22595 0.29262 0.00000 0.29262 3.21682 R5 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R6 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R7 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R8 2.92421 0.22594 0.29262 0.00000 0.29262 3.21682 R9 2.03317 0.01295 0.02233 0.00000 0.02233 2.05550 R10 2.03317 0.01294 0.02232 0.00000 0.02232 2.05549 R11 2.03317 0.01294 0.02233 0.00000 0.02233 2.05550 R12 2.92420 0.22598 0.29260 0.00000 0.29260 3.21680 R13 2.03317 0.01295 0.02232 0.00000 0.02232 2.05548 R14 2.03316 0.01295 0.02231 0.00000 0.02231 2.05548 R15 2.03316 0.01295 0.02231 0.00000 0.02231 2.05547 R16 2.92419 0.22597 0.29258 0.00000 0.29258 3.21676 A1 1.89960 -0.00781 -0.02208 0.00000 -0.02242 1.87718 A2 1.89959 -0.00781 -0.02208 0.00000 -0.02242 1.87717 A3 1.92155 0.00764 0.02184 0.00000 0.02147 1.94303 A4 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87718 A5 1.92154 0.00763 0.02182 0.00000 0.02146 1.94300 A6 1.92154 0.00763 0.02181 0.00000 0.02145 1.94299 A7 1.89959 -0.00781 -0.02208 0.00000 -0.02242 1.87717 A8 1.89959 -0.00780 -0.02208 0.00000 -0.02242 1.87717 A9 1.92155 0.00763 0.02184 0.00000 0.02147 1.94303 A10 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87719 A11 1.92154 0.00763 0.02181 0.00000 0.02145 1.94299 A12 1.92155 0.00763 0.02183 0.00000 0.02146 1.94301 A13 1.89960 -0.00781 -0.02207 0.00000 -0.02241 1.87719 A14 1.89960 -0.00781 -0.02206 0.00000 -0.02240 1.87720 A15 1.92154 0.00764 0.02182 0.00000 0.02145 1.94300 A16 1.89960 -0.00781 -0.02206 0.00000 -0.02240 1.87720 A17 1.92154 0.00763 0.02182 0.00000 0.02146 1.94300 A18 1.92153 0.00764 0.02180 0.00000 0.02144 1.94297 A19 1.89961 -0.00781 -0.02205 0.00000 -0.02239 1.87722 A20 1.89961 -0.00781 -0.02205 0.00000 -0.02239 1.87722 A21 1.92155 0.00764 0.02182 0.00000 0.02146 1.94301 A22 1.89961 -0.00781 -0.02204 0.00000 -0.02238 1.87724 A23 1.92152 0.00764 0.02178 0.00000 0.02142 1.94294 A24 1.92152 0.00764 0.02178 0.00000 0.02142 1.94294 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04912 0.00001 0.00002 0.00000 0.00002 -1.04910 D2 1.04527 0.00001 0.00002 0.00000 0.00002 1.04528 D3 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D4 1.04527 0.00001 0.00003 0.00000 0.00003 1.04530 D5 3.13966 0.00001 0.00002 0.00000 0.00002 3.13969 D6 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04910 D7 3.13967 0.00001 0.00003 0.00000 0.00003 3.13969 D8 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04911 D9 1.04527 0.00001 0.00002 0.00000 0.00002 1.04528 D10 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D11 -1.04761 0.00000 0.00001 0.00000 0.00001 -1.04760 D12 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 D13 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D14 1.04678 0.00000 0.00000 0.00000 0.00000 1.04679 D15 -1.04761 0.00000 0.00000 0.00000 0.00000 -1.04761 D16 -1.04762 0.00000 -0.00001 0.00000 -0.00001 -1.04763 D17 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D18 1.04678 0.00000 0.00000 0.00000 0.00000 1.04678 D19 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D20 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14130 D21 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D22 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D23 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D24 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D25 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D26 1.04691 0.00000 0.00000 0.00000 0.00000 1.04690 D27 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D29 -1.04743 0.00000 -0.00001 0.00000 -0.00001 -1.04744 D30 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D31 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D32 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 D33 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D34 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D35 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D36 1.04696 0.00000 -0.00001 0.00000 -0.00001 1.04696 Item Value Threshold Converged? Maximum Force 0.225984 0.000002 NO RMS Force 0.050325 0.000001 NO Maximum Displacement 0.341513 0.000006 NO RMS Displacement 0.145770 0.000004 NO Predicted change in Energy=-1.074107D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372306 0.875611 -1.389899 2 1 0 0.024952 1.905897 -1.421375 3 1 0 1.459456 0.894879 -1.419425 4 1 0 0.028086 0.385469 -2.297866 5 6 0 0.372304 0.875613 1.389898 6 1 0 0.026868 1.906581 1.420195 7 1 0 0.026157 0.386828 2.297865 8 1 0 1.459453 0.892847 1.420607 9 6 0 -1.897372 0.073171 -0.000001 10 1 0 -2.292944 -0.433191 -0.877646 11 1 0 -2.292946 -0.433702 0.877345 12 1 0 -2.292905 1.086429 0.000294 13 6 0 0.372285 -1.531736 0.000001 14 1 0 1.459429 -1.566951 -0.000234 15 1 0 0.026649 -2.073429 0.877624 16 1 0 0.026265 -2.073569 -0.877381 17 15 0 -0.195113 0.073154 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087719 0.000000 3 H 1.087721 1.754982 0.000000 4 H 1.087719 1.754978 1.754986 0.000000 5 C 2.779797 3.014198 3.012402 3.736085 0.000000 6 H 3.013114 2.841570 3.337558 4.017184 1.087722 7 H 3.736085 4.017501 4.016305 4.595732 1.087719 8 H 3.013491 3.340796 2.840033 4.016626 1.087719 9 C 2.779778 3.012394 3.736075 3.014151 2.779777 10 H 3.013125 3.337606 4.017188 2.841551 3.736077 11 H 3.736076 4.016278 4.595737 4.017487 3.013399 12 H 3.013375 2.839917 4.016529 3.340642 3.013101 13 C 2.779774 3.736076 3.014162 3.012365 2.779774 14 H 3.013157 4.017218 2.841604 3.337634 3.013375 15 H 3.736038 4.595697 4.017490 4.016207 3.013097 16 H 3.013318 4.016476 3.340589 2.839833 3.736037 17 P 1.702269 2.329738 2.329720 2.329710 1.702269 6 7 8 9 10 6 H 0.000000 7 H 1.754980 0.000000 8 H 1.754981 1.754985 0.000000 9 C 3.013478 3.013060 3.736076 0.000000 10 H 4.016981 4.016781 4.595740 1.087723 0.000000 11 H 3.339633 2.840666 4.016885 1.087720 1.754992 12 H 2.840794 3.338610 4.016833 1.087722 1.755000 13 C 3.736079 3.013448 3.013081 2.779760 3.013389 14 H 4.016874 3.339578 2.840668 3.736055 4.016910 15 H 4.016823 2.840766 3.338645 3.013299 3.339441 16 H 4.595700 4.016932 4.016765 3.013083 2.840699 17 P 2.329739 2.329707 2.329723 1.702259 2.329709 11 12 13 14 15 11 H 0.000000 12 H 1.754999 0.000000 13 C 3.013116 3.736044 0.000000 14 H 4.016804 4.595698 1.087714 0.000000 15 H 2.840639 4.016808 1.087712 1.754996 0.000000 16 H 3.338708 4.016772 1.087710 1.754995 1.755005 17 P 2.329709 2.329690 1.702237 2.329690 2.329640 16 17 16 H 0.000000 17 P 2.329641 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399514 -0.914267 0.321229 2 1 0 1.429183 -1.241028 1.358283 3 1 0 1.443552 -1.803116 -0.304189 4 1 0 2.301478 -0.336029 0.133527 5 6 0 -1.380027 -0.948613 0.305561 6 1 0 -1.412097 -1.278089 1.341687 7 1 0 -2.293851 -0.392056 0.109854 8 1 0 -1.396224 -1.837006 -0.321839 9 6 0 -0.022644 1.374528 1.003906 10 1 0 0.848273 2.003424 0.833220 11 1 0 -0.906558 1.982043 0.822915 12 1 0 -0.025430 1.096320 2.055444 13 6 0 0.003158 0.488354 -1.630690 14 1 0 0.017759 -0.368719 -2.300269 15 1 0 -0.880463 1.076077 -1.869254 16 1 0 0.874374 1.098154 -1.859247 17 15 0 0.000000 0.000001 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7028303 3.7027952 3.7027684 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0405538054 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.11D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.026323 0.000080 -0.000756 Ang= -3.02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803203012 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018453197 0.026111194 -0.045224862 2 1 -0.001514491 0.004431773 -0.000092917 3 1 0.004684190 0.000056821 -0.000095637 4 1 -0.001509060 -0.002135132 -0.003886513 5 6 0.018450672 0.026113759 0.045221683 6 1 -0.001511404 0.004431131 0.000091472 7 1 -0.001509819 -0.002133138 0.003887800 8 1 0.004686085 0.000055968 0.000100248 9 6 -0.055404556 -0.000010963 0.000003338 10 1 -0.001674683 -0.002188375 -0.003791857 11 1 -0.001669139 -0.002190442 0.003791119 12 1 -0.001678761 0.004377856 0.000001302 13 6 0.018468271 -0.052225279 0.000002536 14 1 0.004688649 -0.000116601 -0.000000792 15 1 -0.001505618 -0.002309508 0.003794545 16 1 -0.001508875 -0.002310276 -0.003794181 17 15 0.000055340 0.000041213 -0.000007285 ------------------------------------------------------------------- Cartesian Forces: Max 0.055404556 RMS 0.015678628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060427139 RMS 0.013460125 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08943 Eigenvalues --- 0.08943 0.08944 0.08944 0.08944 0.08944 Eigenvalues --- 0.08944 0.08944 0.09070 0.09070 0.09070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16327 0.16655 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37373 0.56266 0.87536 0.87536 0.87536 RFO step: Lambda=-5.49883574D-04 EMin= 5.52951957D-02 Quartic linear search produced a step of 0.73167. Iteration 1 RMS(Cart)= 0.09710679 RMS(Int)= 0.00327546 Iteration 2 RMS(Cart)= 0.00658113 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 0.00468 0.01633 0.00881 0.02514 2.08063 R2 2.05550 0.00469 0.01634 0.00884 0.02517 2.08067 R3 2.05549 0.00468 0.01633 0.00881 0.02514 2.08063 R4 3.21682 0.06038 0.21410 0.00069 0.21479 3.43161 R5 2.05550 0.00468 0.01634 0.00880 0.02514 2.08064 R6 2.05549 0.00468 0.01633 0.00881 0.02515 2.08064 R7 2.05549 0.00469 0.01633 0.00884 0.02517 2.08066 R8 3.21682 0.06038 0.21410 0.00070 0.21480 3.43162 R9 2.05550 0.00469 0.01634 0.00883 0.02516 2.08066 R10 2.05549 0.00468 0.01633 0.00882 0.02515 2.08064 R11 2.05550 0.00469 0.01634 0.00884 0.02518 2.08067 R12 3.21680 0.06043 0.21409 0.00076 0.21485 3.43165 R13 2.05548 0.00469 0.01633 0.00882 0.02515 2.08063 R14 2.05548 0.00469 0.01633 0.00883 0.02516 2.08064 R15 2.05547 0.00469 0.01632 0.00883 0.02516 2.08063 R16 3.21676 0.06042 0.21407 0.00075 0.21482 3.43158 A1 1.87718 0.00005 -0.01640 0.00754 -0.00905 1.86813 A2 1.87717 0.00004 -0.01640 0.00754 -0.00905 1.86812 A3 1.94303 -0.00005 0.01571 -0.00712 0.00839 1.95142 A4 1.87718 0.00004 -0.01640 0.00751 -0.00908 1.86811 A5 1.94300 -0.00004 0.01570 -0.00701 0.00849 1.95149 A6 1.94299 -0.00004 0.01569 -0.00706 0.00843 1.95142 A7 1.87717 0.00004 -0.01640 0.00752 -0.00907 1.86810 A8 1.87717 0.00004 -0.01640 0.00751 -0.00908 1.86809 A9 1.94303 -0.00005 0.01571 -0.00711 0.00840 1.95142 A10 1.87719 0.00004 -0.01640 0.00748 -0.00911 1.86808 A11 1.94299 -0.00004 0.01569 -0.00707 0.00842 1.95141 A12 1.94301 -0.00003 0.01570 -0.00694 0.00856 1.95157 A13 1.87719 0.00004 -0.01640 0.00748 -0.00911 1.86808 A14 1.87720 0.00003 -0.01639 0.00743 -0.00915 1.86805 A15 1.94300 -0.00003 0.01570 -0.00699 0.00851 1.95150 A16 1.87720 0.00003 -0.01639 0.00744 -0.00914 1.86806 A17 1.94300 -0.00004 0.01570 -0.00702 0.00848 1.95148 A18 1.94297 -0.00003 0.01569 -0.00696 0.00852 1.95149 A19 1.87722 0.00003 -0.01638 0.00747 -0.00910 1.86812 A20 1.87722 0.00004 -0.01638 0.00748 -0.00909 1.86813 A21 1.94301 -0.00003 0.01570 -0.00696 0.00854 1.95155 A22 1.87724 0.00003 -0.01637 0.00747 -0.00909 1.86814 A23 1.94294 -0.00003 0.01567 -0.00704 0.00842 1.95137 A24 1.94294 -0.00003 0.01567 -0.00703 0.00844 1.95138 A25 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A27 1.91064 0.00000 0.00000 0.00007 0.00007 1.91071 A28 1.91062 0.00000 0.00000 -0.00008 -0.00008 1.91054 A29 1.91064 0.00000 0.00000 0.00005 0.00005 1.91069 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 D1 -1.04910 0.00001 0.00002 0.00016 0.00017 -1.04893 D2 1.04528 0.00000 0.00001 0.00006 0.00007 1.04535 D3 3.13968 0.00000 0.00001 0.00004 0.00005 3.13973 D4 1.04530 0.00001 0.00002 0.00017 0.00019 1.04550 D5 3.13969 0.00000 0.00002 0.00007 0.00009 3.13977 D6 -1.04910 0.00000 0.00002 0.00006 0.00007 -1.04903 D7 3.13969 0.00001 0.00002 0.00018 0.00020 3.13989 D8 -1.04911 0.00000 0.00001 0.00008 0.00009 -1.04902 D9 1.04528 0.00000 0.00001 0.00007 0.00008 1.04536 D10 1.04678 0.00000 0.00000 -0.00002 -0.00002 1.04676 D11 -1.04760 0.00000 0.00001 0.00005 0.00005 -1.04755 D12 3.14119 0.00000 0.00001 0.00011 0.00011 3.14130 D13 3.14117 0.00000 0.00000 -0.00007 -0.00007 3.14110 D14 1.04679 0.00000 0.00000 0.00000 0.00000 1.04679 D15 -1.04761 0.00000 0.00000 0.00006 0.00006 -1.04755 D16 -1.04763 0.00000 -0.00001 -0.00005 -0.00005 -1.04768 D17 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D18 1.04678 0.00000 0.00000 0.00008 0.00008 1.04686 D19 1.04691 0.00000 0.00000 0.00001 0.00001 1.04692 D20 3.14130 0.00000 0.00000 -0.00003 -0.00003 3.14127 D21 -1.04749 0.00000 0.00000 -0.00003 -0.00004 -1.04753 D22 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D23 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D24 1.04691 0.00000 0.00000 -0.00002 -0.00002 1.04688 D25 -1.04749 0.00000 0.00000 0.00002 0.00002 -1.04747 D26 1.04690 0.00000 0.00000 -0.00002 -0.00002 1.04688 D27 3.14130 0.00000 0.00000 -0.00003 -0.00003 3.14127 D28 1.04697 0.00000 0.00000 0.00005 0.00005 1.04702 D29 -1.04744 0.00000 0.00000 -0.00005 -0.00005 -1.04749 D30 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D31 3.14137 0.00000 0.00000 0.00006 0.00007 3.14144 D32 1.04696 0.00000 0.00000 -0.00004 -0.00004 1.04693 D33 -1.04743 0.00000 0.00000 0.00005 0.00005 -1.04737 D34 -1.04743 0.00000 0.00000 0.00002 0.00002 -1.04742 D35 3.14135 0.00000 -0.00001 -0.00008 -0.00009 3.14126 D36 1.04696 0.00000 -0.00001 0.00001 0.00000 1.04696 Item Value Threshold Converged? Maximum Force 0.060427 0.000002 NO RMS Force 0.013460 0.000001 NO Maximum Displacement 0.240320 0.000006 NO RMS Displacement 0.103664 0.000004 NO Predicted change in Energy=-5.223062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410216 0.929221 -1.482734 2 1 0 0.063131 1.973347 -1.522506 3 1 0 1.510335 0.953320 -1.520806 4 1 0 0.066149 0.439507 -2.406881 5 6 0 0.410184 0.929223 1.482697 6 1 0 0.064909 1.973994 1.521361 7 1 0 0.064254 0.440797 2.406834 8 1 0 1.510297 0.951432 1.521983 9 6 0 -2.010968 0.073170 0.000006 10 1 0 -2.420116 -0.437652 -0.885399 11 1 0 -2.420050 -0.438183 0.885124 12 1 0 -2.420060 1.095395 0.000321 13 6 0 0.410201 -1.638951 -0.000002 14 1 0 1.510298 -1.684040 -0.000221 15 1 0 0.064767 -2.194821 0.885402 16 1 0 0.064398 -2.194996 -0.885149 17 15 0 -0.195017 0.073138 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101022 0.000000 3 H 1.101042 1.770553 0.000000 4 H 1.101022 1.770535 1.770538 0.000000 5 C 2.965431 3.200294 3.198740 3.935352 0.000000 6 H 3.199277 3.043867 3.519348 4.217314 1.101025 7 H 3.935351 4.217633 4.216655 4.813716 1.101026 8 H 3.199843 3.522430 3.042789 4.217061 1.101038 9 C 2.965378 3.198531 3.935365 3.200269 2.965329 10 H 3.199363 3.519280 4.217462 3.043982 3.935330 11 H 3.935346 4.216438 4.813803 4.217680 3.199550 12 H 3.199613 3.042373 4.216872 3.522221 3.199270 13 C 2.965468 3.935375 3.200470 3.198660 2.965453 14 H 3.199556 4.217597 3.044313 3.519521 3.199756 15 H 3.935358 4.813694 4.217854 4.216493 3.199332 16 H 3.199598 4.216789 3.522312 3.042413 3.935354 17 P 1.815929 2.448544 2.448613 2.448544 1.815936 6 7 8 9 10 6 H 0.000000 7 H 1.770525 0.000000 8 H 1.770531 1.770523 0.000000 9 C 3.199518 3.199143 3.935360 0.000000 10 H 4.217094 4.216938 4.813853 1.101038 0.000000 11 H 3.521139 3.043020 4.217137 1.101029 1.770524 12 H 3.043118 3.520173 4.217094 1.101045 1.770518 13 C 3.935371 3.199670 3.199489 2.965370 3.199647 14 H 4.217294 3.521347 3.043487 3.935365 4.217247 15 H 4.217045 3.043228 3.520469 3.199435 3.521083 16 H 4.813707 4.217174 4.217217 3.199253 3.043200 17 P 2.448559 2.448547 2.448676 1.815951 2.448643 11 12 13 14 15 11 H 0.000000 12 H 1.770520 0.000000 13 C 3.199314 3.935356 0.000000 14 H 4.217064 4.813831 1.101020 0.000000 15 H 3.043040 4.217020 1.101025 1.770532 0.000000 16 H 3.520332 4.217021 1.101023 1.770537 1.770551 17 P 2.448616 2.448638 1.815913 2.448627 2.448493 16 17 16 H 0.000000 17 P 2.448503 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092463 1.420031 -0.296190 2 1 0 2.125498 1.215322 0.025033 3 1 0 1.133709 1.688980 -1.363082 4 1 0 0.756449 2.315396 0.249396 5 6 0 0.609066 -1.436457 -0.929108 6 1 0 1.629969 -1.716435 -0.626410 7 1 0 -0.026988 -2.322077 -0.776237 8 1 0 0.635837 -1.241720 -2.012457 9 6 0 -0.018586 -0.389840 1.773449 10 1 0 -0.382406 0.457643 2.374857 11 1 0 -0.671545 -1.247731 1.996902 12 1 0 0.985672 -0.642938 2.147225 13 6 0 -1.682923 0.406242 -0.548113 14 1 0 -1.716106 0.649890 -1.621323 15 1 0 -2.379196 -0.431076 -0.385764 16 1 0 -2.090753 1.274373 -0.007489 17 15 0 -0.000018 0.000035 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2846574 3.2846286 3.2845047 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.6040605134 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.643515 -0.410857 -0.229692 -0.603595 Ang= -99.89 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.824902829 A.U. after 10 cycles NFock= 10 Conv=0.63D-09 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004547183 0.006407694 -0.011106890 2 1 -0.000647148 -0.004722055 0.003805699 3 1 -0.004244704 -0.002203239 0.003801172 4 1 -0.000664109 -0.000926645 0.005991375 5 6 0.004538335 0.006417110 0.011114691 6 1 -0.000658553 -0.004725625 -0.003802922 7 1 -0.000658079 -0.000932708 -0.005995184 8 1 -0.004242439 -0.002198044 -0.003812853 9 6 -0.013620043 0.000004509 -0.000006640 10 1 0.005559732 0.001263609 0.002195728 11 1 0.005556100 0.001264103 -0.002191116 12 1 0.005560963 -0.002538412 0.000001359 13 6 0.004531199 -0.012829113 0.000005818 14 1 -0.004233693 0.004398043 0.000001125 15 1 -0.000656613 0.005649751 -0.002193186 16 1 -0.000656149 0.005652649 0.002191109 17 15 -0.000011980 0.000018375 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.013620043 RMS 0.004826742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004422897 RMS 0.002914229 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.17D-02 DEPred=-5.22D-04 R= 4.15D+01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4853D-01 1.3214D+00 Trust test= 4.15D+01 RLast= 4.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08884 Eigenvalues --- 0.08884 0.08884 0.08884 0.08884 0.08885 Eigenvalues --- 0.08885 0.08885 0.09069 0.09070 0.09070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16212 0.16655 0.16656 0.29976 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 0.38160 0.87536 0.87536 0.87536 RFO step: Lambda=-2.58833240D-03 EMin= 5.52951865D-02 Quartic linear search produced a step of -0.10748. Iteration 1 RMS(Cart)= 0.02276340 RMS(Int)= 0.00025893 Iteration 2 RMS(Cart)= 0.00023450 RMS(Int)= 0.00013354 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00441 -0.00270 -0.00863 -0.01134 2.06929 R2 2.08067 -0.00442 -0.00271 -0.00866 -0.01136 2.06930 R3 2.08063 -0.00441 -0.00270 -0.00863 -0.01133 2.06930 R4 3.43161 -0.00305 -0.02309 0.01271 -0.01038 3.42123 R5 2.08064 -0.00441 -0.00270 -0.00864 -0.01134 2.06930 R6 2.08064 -0.00441 -0.00270 -0.00863 -0.01134 2.06930 R7 2.08066 -0.00442 -0.00271 -0.00865 -0.01136 2.06930 R8 3.43162 -0.00306 -0.02309 0.01270 -0.01038 3.42124 R9 2.08066 -0.00442 -0.00270 -0.00865 -0.01135 2.06931 R10 2.08064 -0.00441 -0.00270 -0.00864 -0.01134 2.06930 R11 2.08067 -0.00442 -0.00271 -0.00866 -0.01137 2.06931 R12 3.43165 -0.00306 -0.02309 0.01271 -0.01038 3.42127 R13 2.08063 -0.00441 -0.00270 -0.00863 -0.01133 2.06929 R14 2.08064 -0.00441 -0.00270 -0.00863 -0.01133 2.06930 R15 2.08063 -0.00441 -0.00270 -0.00863 -0.01133 2.06930 R16 3.43158 -0.00305 -0.02309 0.01272 -0.01037 3.42121 A1 1.86813 0.00437 0.00097 0.02375 0.02448 1.89261 A2 1.86812 0.00437 0.00097 0.02376 0.02449 1.89262 A3 1.95142 -0.00403 -0.00090 -0.02194 -0.02309 1.92833 A4 1.86811 0.00437 0.00098 0.02377 0.02450 1.89260 A5 1.95149 -0.00404 -0.00091 -0.02198 -0.02314 1.92835 A6 1.95142 -0.00404 -0.00091 -0.02194 -0.02310 1.92832 A7 1.86810 0.00437 0.00098 0.02378 0.02451 1.89261 A8 1.86809 0.00438 0.00098 0.02379 0.02452 1.89261 A9 1.95142 -0.00404 -0.00090 -0.02194 -0.02310 1.92833 A10 1.86808 0.00438 0.00098 0.02380 0.02453 1.89261 A11 1.95141 -0.00404 -0.00091 -0.02196 -0.02312 1.92829 A12 1.95157 -0.00405 -0.00092 -0.02203 -0.02320 1.92837 A13 1.86808 0.00437 0.00098 0.02378 0.02451 1.89259 A14 1.86805 0.00438 0.00098 0.02380 0.02454 1.89259 A15 1.95150 -0.00404 -0.00091 -0.02198 -0.02314 1.92836 A16 1.86806 0.00438 0.00098 0.02378 0.02452 1.89258 A17 1.95148 -0.00404 -0.00091 -0.02198 -0.02314 1.92833 A18 1.95149 -0.00404 -0.00092 -0.02197 -0.02314 1.92835 A19 1.86812 0.00437 0.00098 0.02376 0.02450 1.89261 A20 1.86813 0.00437 0.00098 0.02377 0.02450 1.89263 A21 1.95155 -0.00405 -0.00092 -0.02202 -0.02319 1.92836 A22 1.86814 0.00436 0.00098 0.02373 0.02447 1.89261 A23 1.95137 -0.00403 -0.00091 -0.02189 -0.02305 1.92832 A24 1.95138 -0.00403 -0.00091 -0.02193 -0.02309 1.92829 A25 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A26 1.91060 0.00001 0.00000 0.00005 0.00005 1.91065 A27 1.91071 0.00000 -0.00001 -0.00003 -0.00004 1.91067 A28 1.91054 0.00000 0.00001 0.00002 0.00003 1.91057 A29 1.91069 0.00000 -0.00001 -0.00002 -0.00002 1.91067 A30 1.91060 0.00000 0.00000 -0.00001 0.00000 1.91060 D1 -1.04893 0.00000 -0.00002 0.00002 0.00001 -1.04892 D2 1.04535 0.00001 -0.00001 0.00007 0.00006 1.04541 D3 3.13973 0.00001 -0.00001 0.00007 0.00006 3.13979 D4 1.04550 0.00000 -0.00002 0.00001 -0.00002 1.04548 D5 3.13977 0.00000 -0.00001 0.00005 0.00004 3.13981 D6 -1.04903 0.00000 -0.00001 0.00005 0.00004 -1.04899 D7 3.13989 0.00000 -0.00002 0.00000 -0.00002 3.13987 D8 -1.04902 0.00000 -0.00001 0.00005 0.00004 -1.04898 D9 1.04536 0.00000 -0.00001 0.00005 0.00004 1.04540 D10 1.04676 0.00000 0.00000 0.00003 0.00003 1.04679 D11 -1.04755 0.00000 -0.00001 -0.00003 -0.00004 -1.04759 D12 3.14130 0.00000 -0.00001 -0.00003 -0.00004 3.14126 D13 3.14110 0.00001 0.00001 0.00006 0.00006 3.14116 D14 1.04679 0.00000 0.00000 -0.00001 -0.00001 1.04678 D15 -1.04755 0.00000 -0.00001 0.00000 -0.00001 -1.04755 D16 -1.04768 0.00000 0.00001 0.00005 0.00005 -1.04763 D17 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 D18 1.04686 0.00000 -0.00001 -0.00001 -0.00002 1.04684 D19 1.04692 0.00000 0.00000 -0.00001 -0.00001 1.04691 D20 3.14127 0.00000 0.00000 0.00002 0.00003 3.14129 D21 -1.04753 0.00000 0.00000 0.00001 0.00001 -1.04751 D22 3.14133 0.00000 0.00000 -0.00002 -0.00003 3.14131 D23 -1.04751 0.00000 0.00000 0.00000 0.00001 -1.04750 D24 1.04688 0.00000 0.00000 -0.00001 0.00000 1.04688 D25 -1.04747 0.00000 0.00000 -0.00003 -0.00003 -1.04750 D26 1.04688 0.00000 0.00000 0.00000 0.00000 1.04688 D27 3.14127 0.00000 0.00000 -0.00001 -0.00001 3.14126 D28 1.04702 0.00000 -0.00001 -0.00003 -0.00003 1.04699 D29 -1.04749 0.00000 0.00001 0.00001 0.00002 -1.04747 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D31 3.14144 0.00000 -0.00001 -0.00003 -0.00004 3.14140 D32 1.04693 0.00000 0.00000 0.00001 0.00001 1.04694 D33 -1.04737 0.00000 -0.00001 0.00000 0.00000 -1.04738 D34 -1.04742 0.00000 0.00000 0.00000 -0.00001 -1.04742 D35 3.14126 0.00000 0.00001 0.00004 0.00005 3.14131 D36 1.04696 0.00000 0.00000 0.00003 0.00003 1.04699 Item Value Threshold Converged? Maximum Force 0.004423 0.000002 NO RMS Force 0.002914 0.000001 NO Maximum Displacement 0.059186 0.000006 NO RMS Displacement 0.022915 0.000004 NO Predicted change in Energy=-1.522245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408401 0.926621 -1.478240 2 1 0 0.051095 1.961559 -1.495920 3 1 0 1.503257 0.937892 -1.494137 4 1 0 0.054058 0.422366 -2.383363 5 6 0 0.408340 0.926642 1.478209 6 1 0 0.052815 1.962214 1.494769 7 1 0 0.052139 0.423654 2.383310 8 1 0 1.503195 0.936017 1.495274 9 6 0 -2.005523 0.073166 0.000017 10 1 0 -2.388798 -0.439456 -0.888469 11 1 0 -2.388730 -0.439985 0.888225 12 1 0 -2.388768 1.098942 0.000342 13 6 0 0.408347 -1.633744 0.000000 14 1 0 1.503197 -1.653190 -0.000224 15 1 0 0.052673 -2.165915 0.888467 16 1 0 0.052296 -2.166047 -0.888236 17 15 0 -0.195066 0.073163 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095023 0.000000 3 H 1.095029 1.776702 0.000000 4 H 1.095025 1.776705 1.776701 0.000000 5 C 2.956450 3.169246 3.167619 3.910441 0.000000 6 H 3.168229 2.990690 3.476575 4.172654 1.095026 7 H 3.910431 4.172958 4.171904 4.766674 1.095027 8 H 3.168667 3.479594 2.989412 4.172249 1.095028 9 C 2.956461 3.167575 3.910471 3.169277 2.956384 10 H 3.168331 3.476629 4.172771 2.990818 3.910419 11 H 3.910462 4.171847 4.766735 4.173027 3.168493 12 H 3.168604 2.989287 4.172201 3.479541 3.168215 13 C 2.956462 3.910449 3.169319 3.167574 2.956464 14 H 3.168365 4.172783 2.990900 3.476677 3.168597 15 H 3.910451 4.766691 4.173082 4.171819 3.168313 16 H 3.168519 4.172099 3.479489 2.989195 3.910442 17 P 1.810438 2.421639 2.421658 2.421633 1.810442 6 7 8 9 10 6 H 0.000000 7 H 1.776703 0.000000 8 H 1.776706 1.776706 0.000000 9 C 3.168523 3.168107 3.910423 0.000000 10 H 4.172448 4.172251 4.766736 1.095029 0.000000 11 H 3.478447 2.989815 4.172406 1.095028 1.776695 12 H 2.989962 3.477439 4.172378 1.095031 1.776698 13 C 3.910454 3.168587 3.168313 2.956402 3.168552 14 H 4.172500 3.478517 2.990067 3.910425 4.172500 15 H 4.172416 2.990055 3.477673 3.168438 3.478354 16 H 4.766682 4.172478 4.172413 3.168232 2.989993 17 P 2.421645 2.421619 2.421678 1.810457 2.421688 11 12 13 14 15 11 H 0.000000 12 H 1.776692 0.000000 13 C 3.168225 3.910425 0.000000 14 H 4.172326 4.766720 1.095023 0.000000 15 H 2.989864 4.172373 1.095027 1.776705 0.000000 16 H 3.477602 4.172352 1.095026 1.776712 1.776704 17 P 2.421667 2.421683 1.810426 2.421651 2.421624 16 17 16 H 0.000000 17 P 2.421605 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766406 -0.013883 0.396717 2 1 0 2.040763 -0.951647 0.891088 3 1 0 2.364765 0.084943 -0.515033 4 1 0 2.015368 0.816240 1.066041 5 6 0 -0.380390 -1.379845 -1.108610 6 1 0 -0.129672 -2.333823 -0.633060 7 1 0 -1.446322 -1.387372 -1.359237 8 1 0 0.193208 -1.294576 -2.037481 9 6 0 -0.962232 -0.167718 1.524338 10 1 0 -0.744377 0.659419 2.208059 11 1 0 -2.034686 -0.160977 1.303239 12 1 0 -0.718732 -1.108123 2.029747 13 6 0 -0.423808 1.561426 -0.812428 14 1 0 0.149770 1.680101 -1.737631 15 1 0 -1.490112 1.587373 -1.060232 16 1 0 -0.200249 2.408327 -0.155266 17 15 0 0.000028 0.000016 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3212283 3.3212087 3.3211081 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0424444696 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.32D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878625 -0.071316 0.177925 0.437349 Ang= -57.05 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826826182 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001842927 0.002599455 -0.004508948 2 1 -0.000210339 -0.001048020 0.000957290 3 1 -0.000921563 -0.000556089 0.000950142 4 1 -0.000216610 -0.000296562 0.001386225 5 6 0.001844714 0.002600960 0.004508556 6 1 -0.000210908 -0.001048218 -0.000954259 7 1 -0.000213629 -0.000299566 -0.001389669 8 1 -0.000921214 -0.000551418 -0.000953831 9 6 -0.005514000 -0.000001748 -0.000000882 10 1 0.001348800 0.000250574 0.000433776 11 1 0.001347769 0.000249232 -0.000434795 12 1 0.001347833 -0.000502980 0.000000479 13 6 0.001848051 -0.005209113 0.000000821 14 1 -0.000919696 0.001100720 -0.000001080 15 1 -0.000210677 0.001350082 -0.000433149 16 1 -0.000209738 0.001350280 0.000433100 17 15 -0.000031720 0.000012411 0.000006222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005514000 RMS 0.001695836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496817 RMS 0.000769733 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.92D-03 DEPred=-1.52D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7468D-01 Trust test= 1.26D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09046 Eigenvalues --- 0.09047 0.09047 0.09047 0.09047 0.09047 Eigenvalues --- 0.09047 0.09047 0.09069 0.09070 0.09070 Eigenvalues --- 0.12556 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16655 0.16656 0.29490 Eigenvalues --- 0.36493 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-1.23530967D-04 EMin= 5.52951391D-02 Quartic linear search produced a step of 0.27889. Iteration 1 RMS(Cart)= 0.00478949 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00003819 RMS(Int)= 0.00006133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06929 -0.00094 -0.00316 0.00004 -0.00312 2.06617 R2 2.06930 -0.00094 -0.00317 0.00004 -0.00313 2.06617 R3 2.06930 -0.00094 -0.00316 0.00003 -0.00313 2.06617 R4 3.42123 0.00149 -0.00289 0.01006 0.00716 3.42839 R5 2.06930 -0.00094 -0.00316 0.00004 -0.00312 2.06618 R6 2.06930 -0.00094 -0.00316 0.00003 -0.00314 2.06616 R7 2.06930 -0.00094 -0.00317 0.00003 -0.00313 2.06617 R8 3.42124 0.00149 -0.00290 0.01006 0.00716 3.42840 R9 2.06931 -0.00094 -0.00317 0.00003 -0.00314 2.06617 R10 2.06930 -0.00094 -0.00316 0.00003 -0.00314 2.06617 R11 2.06931 -0.00094 -0.00317 0.00003 -0.00314 2.06617 R12 3.42127 0.00147 -0.00290 0.01003 0.00714 3.42841 R13 2.06929 -0.00094 -0.00316 0.00003 -0.00313 2.06616 R14 2.06930 -0.00094 -0.00316 0.00003 -0.00313 2.06617 R15 2.06930 -0.00094 -0.00316 0.00003 -0.00313 2.06617 R16 3.42121 0.00150 -0.00289 0.01007 0.00718 3.42839 A1 1.89261 0.00112 0.00683 0.00252 0.00924 1.90185 A2 1.89262 0.00112 0.00683 0.00251 0.00923 1.90185 A3 1.92833 -0.00108 -0.00644 -0.00244 -0.00900 1.91933 A4 1.89260 0.00112 0.00683 0.00250 0.00922 1.90182 A5 1.92835 -0.00108 -0.00645 -0.00241 -0.00898 1.91936 A6 1.92832 -0.00108 -0.00644 -0.00241 -0.00896 1.91935 A7 1.89261 0.00112 0.00684 0.00251 0.00923 1.90184 A8 1.89261 0.00112 0.00684 0.00250 0.00922 1.90184 A9 1.92833 -0.00108 -0.00644 -0.00241 -0.00897 1.91936 A10 1.89261 0.00112 0.00684 0.00251 0.00924 1.90185 A11 1.92829 -0.00108 -0.00645 -0.00244 -0.00900 1.91929 A12 1.92837 -0.00108 -0.00647 -0.00240 -0.00898 1.91938 A13 1.89259 0.00112 0.00684 0.00253 0.00925 1.90184 A14 1.89259 0.00112 0.00684 0.00252 0.00925 1.90184 A15 1.92836 -0.00109 -0.00645 -0.00245 -0.00902 1.91934 A16 1.89258 0.00112 0.00684 0.00253 0.00925 1.90184 A17 1.92833 -0.00108 -0.00645 -0.00242 -0.00899 1.91934 A18 1.92835 -0.00108 -0.00645 -0.00243 -0.00900 1.91936 A19 1.89261 0.00112 0.00683 0.00250 0.00922 1.90183 A20 1.89263 0.00112 0.00683 0.00249 0.00921 1.90183 A21 1.92836 -0.00108 -0.00647 -0.00240 -0.00898 1.91937 A22 1.89261 0.00112 0.00682 0.00251 0.00922 1.90183 A23 1.92832 -0.00108 -0.00643 -0.00242 -0.00896 1.91935 A24 1.92829 -0.00108 -0.00644 -0.00241 -0.00896 1.91933 A25 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91065 0.00000 0.00001 -0.00002 0.00000 1.91064 A27 1.91067 0.00000 -0.00001 -0.00002 -0.00003 1.91064 A28 1.91057 0.00000 0.00001 0.00003 0.00004 1.91061 A29 1.91067 0.00000 -0.00001 -0.00002 -0.00003 1.91064 A30 1.91060 0.00000 0.00000 0.00003 0.00003 1.91062 D1 -1.04892 0.00000 0.00000 0.00003 0.00003 -1.04889 D2 1.04541 0.00000 0.00002 0.00006 0.00008 1.04549 D3 3.13979 0.00000 0.00002 0.00007 0.00009 3.13988 D4 1.04548 0.00000 0.00000 0.00004 0.00004 1.04552 D5 3.13981 0.00000 0.00001 0.00007 0.00008 3.13989 D6 -1.04899 0.00000 0.00001 0.00008 0.00009 -1.04890 D7 3.13987 0.00000 -0.00001 0.00004 0.00004 3.13991 D8 -1.04898 0.00000 0.00001 0.00007 0.00008 -1.04890 D9 1.04540 0.00000 0.00001 0.00008 0.00009 1.04549 D10 1.04679 0.00000 0.00001 -0.00002 -0.00001 1.04678 D11 -1.04759 0.00000 -0.00001 -0.00001 -0.00003 -1.04761 D12 3.14126 0.00000 -0.00001 -0.00005 -0.00006 3.14120 D13 3.14116 0.00000 0.00002 -0.00002 0.00000 3.14115 D14 1.04678 0.00000 0.00000 -0.00002 -0.00002 1.04676 D15 -1.04755 0.00000 0.00000 -0.00006 -0.00006 -1.04761 D16 -1.04763 0.00000 0.00001 -0.00002 -0.00001 -1.04764 D17 3.14118 0.00000 -0.00001 -0.00002 -0.00002 3.14115 D18 1.04684 0.00000 -0.00001 -0.00006 -0.00006 1.04678 D19 1.04691 0.00000 0.00000 -0.00002 -0.00003 1.04689 D20 3.14129 0.00000 0.00001 -0.00002 -0.00001 3.14128 D21 -1.04751 0.00000 0.00000 -0.00001 0.00000 -1.04752 D22 3.14131 0.00000 -0.00001 -0.00003 -0.00003 3.14127 D23 -1.04750 0.00000 0.00000 -0.00002 -0.00002 -1.04752 D24 1.04688 0.00000 0.00000 -0.00001 -0.00001 1.04687 D25 -1.04750 0.00000 -0.00001 -0.00001 -0.00002 -1.04751 D26 1.04688 0.00000 0.00000 0.00000 0.00000 1.04688 D27 3.14126 0.00000 0.00000 0.00001 0.00000 3.14127 D28 1.04699 0.00000 -0.00001 -0.00001 -0.00002 1.04697 D29 -1.04747 0.00000 0.00001 0.00002 0.00003 -1.04744 D30 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D31 3.14140 0.00000 -0.00001 -0.00001 -0.00002 3.14138 D32 1.04694 0.00000 0.00000 0.00002 0.00002 1.04696 D33 -1.04738 0.00000 0.00000 -0.00003 -0.00003 -1.04740 D34 -1.04742 0.00000 0.00000 0.00000 0.00000 -1.04742 D35 3.14131 0.00000 0.00001 0.00003 0.00004 3.14135 D36 1.04699 0.00000 0.00001 -0.00002 -0.00001 1.04698 Item Value Threshold Converged? Maximum Force 0.001497 0.000002 NO RMS Force 0.000770 0.000001 NO Maximum Displacement 0.011950 0.000006 NO RMS Displacement 0.004811 0.000004 NO Predicted change in Energy=-1.623609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409641 0.928397 -1.481327 2 1 0 0.048251 1.960275 -1.490444 3 1 0 1.502969 0.934677 -1.488721 4 1 0 0.051121 0.418336 -2.379524 5 6 0 0.409610 0.928426 1.481307 6 1 0 0.049998 1.960938 1.489344 7 1 0 0.049256 0.419599 2.379467 8 1 0 1.502937 0.932832 1.489831 9 6 0 -2.009339 0.073173 0.000002 10 1 0 -2.382764 -0.440369 -0.890102 11 1 0 -2.382754 -0.440916 0.889793 12 1 0 -2.382775 1.100792 0.000324 13 6 0 0.409621 -1.637300 0.000014 14 1 0 1.502946 -1.646866 -0.000215 15 1 0 0.049844 -2.160567 0.890078 16 1 0 0.049469 -2.160702 -0.889817 17 15 0 -0.195104 0.073173 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093370 0.000000 3 H 1.093371 1.779904 0.000000 4 H 1.093369 1.779901 1.779887 0.000000 5 C 2.962634 3.166480 3.164892 3.910847 0.000000 6 H 3.165497 2.979789 3.468892 4.165065 1.093374 7 H 3.910816 4.165320 4.164308 4.758991 1.093367 8 H 3.165928 3.471857 2.978553 4.164659 1.093370 9 C 2.962635 3.164848 3.910855 3.166509 2.962606 10 H 3.165531 3.468910 4.165094 2.979857 3.910823 11 H 3.910843 4.164257 4.759036 4.165393 3.165800 12 H 3.165848 2.978420 4.164595 3.471782 3.165507 13 C 2.962629 3.910831 3.166513 3.164864 2.962631 14 H 3.165594 4.165139 2.979935 3.469001 3.165821 15 H 3.910846 4.759016 4.165429 4.164258 3.165575 16 H 3.165776 4.164517 3.471702 2.978367 3.910836 17 P 1.814228 2.416975 2.417003 2.416993 1.814232 6 7 8 9 10 6 H 0.000000 7 H 1.779900 0.000000 8 H 1.779898 1.779901 0.000000 9 C 3.165860 3.165387 3.910842 0.000000 10 H 4.164898 4.164654 4.759038 1.093370 0.000000 11 H 3.470829 2.978974 4.164832 1.093368 1.779895 12 H 2.979164 3.469743 4.164805 1.093369 1.779897 13 C 3.910850 3.165831 3.165513 2.962614 3.165812 14 H 4.164864 3.470789 2.979107 3.910841 4.164886 15 H 4.164844 2.979183 3.469914 3.165764 3.470693 16 H 4.759025 4.164872 4.164762 3.165543 2.979145 17 P 2.417004 2.416946 2.417020 1.814234 2.416991 11 12 13 14 15 11 H 0.000000 12 H 1.779893 0.000000 13 C 3.165501 3.910833 0.000000 14 H 4.164744 4.759038 1.093367 0.000000 15 H 2.979049 4.164824 1.093372 1.779892 0.000000 16 H 3.469925 4.164793 1.093370 1.779891 1.779895 17 P 2.416991 2.417002 1.814225 2.417004 2.416993 16 17 16 H 0.000000 17 P 2.416975 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604571 -0.797552 0.284113 2 1 0 1.455646 -1.803301 0.686293 3 1 0 2.157734 -0.869159 -0.656282 4 1 0 2.191140 -0.212681 0.997779 5 6 0 -0.960320 -0.979389 -1.187439 6 1 0 -1.123194 -1.986929 -0.795264 7 1 0 -1.929822 -0.505874 -1.364362 8 1 0 -0.420983 -1.050106 -2.135897 9 6 0 -0.907036 0.109192 1.567408 10 1 0 -0.335006 0.697932 2.289644 11 1 0 -1.875944 0.589249 1.405492 12 1 0 -1.070254 -0.892167 1.974955 13 6 0 0.262775 1.667744 -0.664080 14 1 0 0.809367 1.611484 -1.609344 15 1 0 -0.699763 2.156107 -0.838676 16 1 0 0.840976 2.265491 0.045736 17 15 0 0.000011 -0.000001 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3155850 3.3155698 3.3155386 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9022979430 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974821 -0.044147 -0.022153 0.217451 Ang= -25.77 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008032 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306276 0.000439521 -0.000756784 2 1 -0.000001000 -0.000031323 0.000030132 3 1 -0.000025933 -0.000015588 0.000026591 4 1 -0.000014301 -0.000008708 0.000043927 5 6 0.000302592 0.000437983 0.000755103 6 1 -0.000006752 -0.000034023 -0.000030753 7 1 -0.000004696 -0.000009209 -0.000035983 8 1 -0.000026708 -0.000018352 -0.000031672 9 6 -0.000924628 -0.000004996 -0.000002198 10 1 0.000041927 0.000006372 0.000010978 11 1 0.000045473 0.000006561 -0.000012140 12 1 0.000035533 -0.000017444 0.000002219 13 6 0.000311539 -0.000872207 -0.000002027 14 1 -0.000027559 0.000038470 -0.000001065 15 1 -0.000001886 0.000038238 -0.000013569 16 1 -0.000007055 0.000039578 0.000011784 17 15 -0.000002823 0.000005127 0.000005457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924628 RMS 0.000260047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805052 RMS 0.000178693 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= -1.82D-04 DEPred=-1.62D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.4270D+00 1.4432D-01 Trust test= 1.12D+00 RLast= 4.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09069 Eigenvalues --- 0.09070 0.09070 0.09110 0.09110 0.09110 Eigenvalues --- 0.09110 0.09110 0.09110 0.09110 0.09110 Eigenvalues --- 0.11780 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16655 0.16656 0.29430 Eigenvalues --- 0.36646 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.34987274D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10966 -0.10966 Iteration 1 RMS(Cart)= 0.00099775 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06617 -0.00003 -0.00034 0.00015 -0.00019 2.06598 R2 2.06617 -0.00002 -0.00034 0.00017 -0.00017 2.06600 R3 2.06617 -0.00003 -0.00034 0.00016 -0.00018 2.06599 R4 3.42839 0.00081 0.00079 0.00254 0.00332 3.43172 R5 2.06618 -0.00003 -0.00034 0.00016 -0.00019 2.06599 R6 2.06616 -0.00002 -0.00034 0.00018 -0.00017 2.06599 R7 2.06617 -0.00003 -0.00034 0.00017 -0.00018 2.06599 R8 3.42840 0.00080 0.00079 0.00253 0.00332 3.43172 R9 2.06617 -0.00003 -0.00034 0.00017 -0.00018 2.06599 R10 2.06617 -0.00003 -0.00034 0.00016 -0.00019 2.06598 R11 2.06617 -0.00003 -0.00034 0.00017 -0.00018 2.06599 R12 3.42841 0.00080 0.00078 0.00253 0.00332 3.43172 R13 2.06616 -0.00003 -0.00034 0.00016 -0.00019 2.06598 R14 2.06617 -0.00003 -0.00034 0.00016 -0.00018 2.06600 R15 2.06617 -0.00003 -0.00034 0.00017 -0.00018 2.06599 R16 3.42839 0.00080 0.00079 0.00254 0.00332 3.43171 A1 1.90185 0.00003 0.00101 -0.00023 0.00078 1.90263 A2 1.90185 0.00004 0.00101 -0.00019 0.00081 1.90266 A3 1.91933 -0.00003 -0.00099 0.00024 -0.00076 1.91857 A4 1.90182 0.00004 0.00101 -0.00018 0.00082 1.90265 A5 1.91936 -0.00003 -0.00098 0.00021 -0.00078 1.91859 A6 1.91935 -0.00004 -0.00098 0.00015 -0.00084 1.91851 A7 1.90184 0.00003 0.00101 -0.00020 0.00081 1.90265 A8 1.90184 0.00004 0.00101 -0.00019 0.00082 1.90265 A9 1.91936 -0.00004 -0.00098 0.00018 -0.00081 1.91855 A10 1.90185 0.00003 0.00101 -0.00021 0.00080 1.90265 A11 1.91929 -0.00003 -0.00099 0.00026 -0.00073 1.91856 A12 1.91938 -0.00004 -0.00099 0.00016 -0.00083 1.91855 A13 1.90184 0.00004 0.00101 -0.00018 0.00083 1.90267 A14 1.90184 0.00003 0.00101 -0.00021 0.00080 1.90264 A15 1.91934 -0.00004 -0.00099 0.00018 -0.00081 1.91853 A16 1.90184 0.00003 0.00101 -0.00021 0.00080 1.90263 A17 1.91934 -0.00004 -0.00099 0.00016 -0.00083 1.91851 A18 1.91936 -0.00003 -0.00099 0.00025 -0.00074 1.91862 A19 1.90183 0.00003 0.00101 -0.00021 0.00080 1.90263 A20 1.90183 0.00004 0.00101 -0.00019 0.00082 1.90265 A21 1.91937 -0.00004 -0.00098 0.00015 -0.00084 1.91854 A22 1.90183 0.00003 0.00101 -0.00021 0.00079 1.90263 A23 1.91935 -0.00003 -0.00098 0.00023 -0.00075 1.91860 A24 1.91933 -0.00003 -0.00098 0.00021 -0.00078 1.91855 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91064 0.00000 0.00000 -0.00002 -0.00003 1.91061 A28 1.91061 0.00000 0.00000 0.00002 0.00003 1.91064 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 D1 -1.04889 0.00000 0.00000 0.00004 0.00004 -1.04884 D2 1.04549 0.00000 0.00001 0.00007 0.00008 1.04557 D3 3.13988 0.00000 0.00001 0.00005 0.00006 3.13994 D4 1.04552 0.00000 0.00000 0.00004 0.00004 1.04556 D5 3.13989 0.00000 0.00001 0.00007 0.00008 3.13998 D6 -1.04890 0.00000 0.00001 0.00005 0.00006 -1.04884 D7 3.13991 0.00000 0.00000 0.00004 0.00004 3.13995 D8 -1.04890 0.00000 0.00001 0.00007 0.00008 -1.04882 D9 1.04549 0.00000 0.00001 0.00005 0.00006 1.04555 D10 1.04678 0.00000 0.00000 0.00000 -0.00001 1.04678 D11 -1.04761 0.00000 0.00000 -0.00003 -0.00003 -1.04764 D12 3.14120 0.00000 -0.00001 -0.00003 -0.00004 3.14116 D13 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D14 1.04676 0.00000 0.00000 -0.00001 -0.00001 1.04675 D15 -1.04761 0.00000 -0.00001 -0.00001 -0.00001 -1.04763 D16 -1.04764 0.00000 0.00000 0.00002 0.00002 -1.04762 D17 3.14115 0.00000 0.00000 0.00000 -0.00001 3.14115 D18 1.04678 0.00000 -0.00001 -0.00001 -0.00001 1.04677 D19 1.04689 0.00000 0.00000 -0.00002 -0.00002 1.04687 D20 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D21 -1.04752 0.00000 0.00000 0.00002 0.00002 -1.04750 D22 3.14127 0.00000 0.00000 -0.00003 -0.00003 3.14125 D23 -1.04752 0.00000 0.00000 0.00000 -0.00001 -1.04752 D24 1.04687 0.00000 0.00000 0.00001 0.00001 1.04688 D25 -1.04751 0.00000 0.00000 -0.00003 -0.00003 -1.04755 D26 1.04688 0.00000 0.00000 -0.00001 -0.00001 1.04687 D27 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D28 1.04697 0.00000 0.00000 -0.00001 -0.00001 1.04696 D29 -1.04744 0.00000 0.00000 0.00000 0.00000 -1.04744 D30 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14135 D31 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D32 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04696 D33 -1.04740 0.00000 0.00000 -0.00003 -0.00004 -1.04744 D34 -1.04742 0.00000 0.00000 -0.00001 -0.00001 -1.04743 D35 3.14135 0.00000 0.00000 0.00000 0.00001 3.14135 D36 1.04698 0.00000 0.00000 -0.00002 -0.00002 1.04696 Item Value Threshold Converged? Maximum Force 0.000805 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.003350 0.000006 NO RMS Displacement 0.000998 0.000004 NO Predicted change in Energy=-5.694219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410238 0.929222 -1.482746 2 1 0 0.048551 1.960897 -1.491130 3 1 0 1.503482 0.935013 -1.489419 4 1 0 0.051271 0.418620 -2.380341 5 6 0 0.410191 0.929259 1.482759 6 1 0 0.050221 1.961547 1.490019 7 1 0 0.049485 0.419936 2.380387 8 1 0 1.503432 0.933199 1.490487 9 6 0 -2.011112 0.073168 -0.000009 10 1 0 -2.383652 -0.440482 -0.890307 11 1 0 -2.383646 -0.441045 0.889957 12 1 0 -2.383767 1.100970 0.000322 13 6 0 0.410192 -1.638940 0.000008 14 1 0 1.503427 -1.647589 -0.000230 15 1 0 0.050072 -2.161486 0.890241 16 1 0 0.049664 -2.161579 -0.890005 17 15 0 -0.195122 0.073189 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.093280 1.780243 0.000000 4 H 1.093275 1.780259 1.780259 0.000000 5 C 2.965505 3.168450 3.166885 3.913198 0.000000 6 H 3.167434 2.981149 3.470272 4.166571 1.093275 7 H 3.913222 4.166918 4.165910 4.760728 1.093277 8 H 3.167839 3.473166 2.979907 4.166158 1.093275 9 C 2.965513 3.166886 3.913245 3.168396 2.965502 10 H 3.167474 3.470333 4.166621 2.981124 3.913207 11 H 3.913200 4.165871 4.760749 4.166856 3.167755 12 H 3.167878 2.979945 4.166242 3.473120 3.167540 13 C 2.965471 3.913196 3.168424 3.166771 2.965502 14 H 3.167471 4.166608 2.981195 3.470289 3.167739 15 H 3.913217 4.760774 4.166952 4.165772 3.167565 16 H 3.167714 4.166072 3.473005 2.979686 3.913217 17 P 1.815987 2.417913 2.417930 2.417868 1.815988 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780259 1.780259 0.000000 9 C 3.167846 3.167427 3.913215 0.000000 10 H 4.166465 4.166283 4.760736 1.093276 0.000000 11 H 3.472209 2.980402 4.166360 1.093269 1.780264 12 H 2.980619 3.471201 4.166420 1.093274 1.780251 13 C 3.913211 3.167851 3.167429 2.965473 3.167732 14 H 4.166355 3.472167 2.980387 3.913181 4.166380 15 H 4.166429 2.980649 3.471257 3.167760 3.472063 16 H 4.760744 4.166495 4.166274 3.167489 2.980470 17 P 2.417897 2.417907 2.417899 1.815990 2.417888 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.167411 3.913223 0.000000 14 H 4.166235 4.760762 1.093269 0.000000 15 H 2.980420 4.166431 1.093277 1.780244 0.000000 16 H 3.471239 4.166353 1.093277 1.780256 1.780246 17 P 2.417868 2.417954 1.815983 2.417881 2.417935 16 17 16 H 0.000000 17 P 2.417898 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430563 -0.597423 0.945723 2 1 0 1.096846 -1.030240 1.892582 3 1 0 1.963155 -1.361355 0.372998 4 1 0 2.112217 0.231646 1.153671 5 6 0 -1.122119 -1.386542 -0.340871 6 1 0 -1.468572 -1.825127 0.598737 7 1 0 -1.986806 -1.034826 -0.909964 8 1 0 -0.601627 -2.153072 -0.921191 9 6 0 -0.876687 1.265522 0.963168 10 1 0 -0.207375 2.104137 1.172929 11 1 0 -1.739701 1.630776 0.400111 12 1 0 -1.222576 0.840609 1.909243 13 6 0 0.568243 0.718447 -1.568021 14 1 0 1.097619 -0.037574 -2.154050 15 1 0 -0.287665 1.080528 -2.143846 16 1 0 1.244557 1.554602 -1.371301 17 15 0 -0.000005 -0.000009 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103811 3.3103762 3.3103216 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7269716935 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.927186 0.362975 0.035096 0.085695 Ang= 44.00 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008705 A.U. after 7 cycles NFock= 7 Conv=0.77D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046427 0.000044352 -0.000089297 2 1 0.000005031 0.000021797 -0.000016434 3 1 0.000008196 0.000000398 -0.000013919 4 1 0.000000996 0.000005395 -0.000016684 5 6 0.000032250 0.000047606 0.000075394 6 1 0.000005518 0.000011688 0.000009725 7 1 0.000005413 0.000008393 0.000022646 8 1 0.000012820 0.000014183 0.000015538 9 6 -0.000089168 0.000001039 -0.000008670 10 1 -0.000020246 -0.000003143 -0.000003186 11 1 -0.000024582 -0.000003641 0.000007501 12 1 -0.000021126 0.000006657 -0.000001843 13 6 0.000035882 -0.000102317 0.000004319 14 1 0.000017553 -0.000020223 -0.000003212 15 1 0.000003518 -0.000014156 0.000004188 16 1 0.000006844 -0.000025882 -0.000004312 17 15 -0.000025326 0.000007854 0.000018248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102317 RMS 0.000030690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174545 RMS 0.000037845 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.73D-07 DEPred=-5.69D-06 R= 1.18D-01 Trust test= 1.18D-01 RLast= 7.74D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.05527 0.05530 0.05530 0.05530 0.09064 Eigenvalues --- 0.09070 0.09070 0.09115 0.09115 0.09115 Eigenvalues --- 0.09115 0.09116 0.09116 0.09116 0.09116 Eigenvalues --- 0.12255 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16656 0.16656 0.24220 Eigenvalues --- 0.36785 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.87536 0.87536 0.87538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.41002315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28643 -0.31661 0.03018 Iteration 1 RMS(Cart)= 0.00036649 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00002 0.00004 0.00002 0.00006 2.06604 R2 2.06600 0.00001 0.00005 -0.00003 0.00002 2.06602 R3 2.06599 0.00001 0.00004 -0.00002 0.00002 2.06601 R4 3.43172 0.00017 0.00074 0.00001 0.00074 3.43246 R5 2.06599 0.00001 0.00004 -0.00002 0.00002 2.06601 R6 2.06599 0.00001 0.00005 -0.00001 0.00004 2.06603 R7 2.06599 0.00001 0.00004 -0.00001 0.00004 2.06603 R8 3.43172 0.00016 0.00073 0.00000 0.00073 3.43245 R9 2.06599 0.00001 0.00004 -0.00002 0.00003 2.06602 R10 2.06598 0.00002 0.00004 0.00001 0.00005 2.06603 R11 2.06599 0.00001 0.00004 -0.00001 0.00004 2.06602 R12 3.43172 0.00016 0.00073 -0.00001 0.00073 3.43245 R13 2.06598 0.00002 0.00004 0.00001 0.00005 2.06603 R14 2.06600 0.00001 0.00004 -0.00003 0.00002 2.06601 R15 2.06599 0.00001 0.00004 0.00000 0.00004 2.06604 R16 3.43171 0.00017 0.00073 0.00002 0.00075 3.43246 A1 1.90263 -0.00002 -0.00006 0.00003 -0.00003 1.90260 A2 1.90266 -0.00002 -0.00005 0.00000 -0.00004 1.90262 A3 1.91857 0.00002 0.00006 0.00002 0.00008 1.91865 A4 1.90265 -0.00001 -0.00004 0.00002 -0.00003 1.90262 A5 1.91859 0.00001 0.00005 -0.00006 -0.00001 1.91858 A6 1.91851 0.00001 0.00003 -0.00001 0.00002 1.91853 A7 1.90265 -0.00002 -0.00005 0.00001 -0.00004 1.90261 A8 1.90265 -0.00002 -0.00004 -0.00003 -0.00007 1.90258 A9 1.91855 0.00001 0.00004 -0.00005 -0.00001 1.91854 A10 1.90265 -0.00002 -0.00005 -0.00001 -0.00006 1.90259 A11 1.91856 0.00002 0.00006 0.00003 0.00009 1.91865 A12 1.91855 0.00002 0.00003 0.00005 0.00008 1.91863 A13 1.90267 -0.00002 -0.00004 -0.00002 -0.00006 1.90260 A14 1.90264 -0.00002 -0.00005 0.00000 -0.00005 1.90259 A15 1.91853 0.00002 0.00004 0.00000 0.00004 1.91857 A16 1.90263 -0.00002 -0.00005 -0.00001 -0.00006 1.90258 A17 1.91851 0.00002 0.00003 0.00004 0.00008 1.91859 A18 1.91862 0.00002 0.00006 -0.00001 0.00005 1.91867 A19 1.90263 -0.00002 -0.00005 0.00002 -0.00003 1.90260 A20 1.90265 -0.00002 -0.00004 -0.00006 -0.00010 1.90255 A21 1.91854 0.00002 0.00003 0.00004 0.00007 1.91861 A22 1.90263 -0.00002 -0.00005 0.00000 -0.00005 1.90258 A23 1.91860 0.00001 0.00005 -0.00006 0.00000 1.91860 A24 1.91855 0.00002 0.00005 0.00005 0.00010 1.91865 A25 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A26 1.91065 0.00000 0.00000 0.00000 0.00001 1.91066 A27 1.91061 0.00000 -0.00001 -0.00004 -0.00005 1.91057 A28 1.91064 0.00000 0.00001 0.00003 0.00003 1.91067 A29 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A30 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 D1 -1.04884 0.00000 0.00001 0.00003 0.00004 -1.04880 D2 1.04557 0.00000 0.00002 0.00004 0.00006 1.04563 D3 3.13994 0.00000 0.00001 0.00006 0.00007 3.14001 D4 1.04556 0.00000 0.00001 0.00005 0.00006 1.04562 D5 3.13998 0.00000 0.00002 0.00006 0.00008 3.14005 D6 -1.04884 0.00000 0.00001 0.00007 0.00009 -1.04875 D7 3.13995 0.00000 0.00001 0.00002 0.00003 3.13998 D8 -1.04882 0.00000 0.00002 0.00003 0.00005 -1.04877 D9 1.04555 0.00000 0.00001 0.00005 0.00006 1.04561 D10 1.04678 0.00000 0.00000 0.00002 0.00002 1.04680 D11 -1.04764 0.00000 -0.00001 0.00003 0.00002 -1.04762 D12 3.14116 0.00000 -0.00001 -0.00004 -0.00005 3.14111 D13 3.14117 0.00000 0.00001 0.00002 0.00003 3.14120 D14 1.04675 0.00000 0.00000 0.00003 0.00002 1.04678 D15 -1.04763 0.00000 0.00000 -0.00004 -0.00004 -1.04767 D16 -1.04762 0.00000 0.00001 0.00006 0.00006 -1.04755 D17 3.14115 0.00000 0.00000 0.00006 0.00006 3.14121 D18 1.04677 0.00000 0.00000 0.00000 -0.00001 1.04676 D19 1.04687 0.00000 0.00000 0.00000 0.00000 1.04687 D20 3.14128 0.00000 0.00000 -0.00003 -0.00003 3.14126 D21 -1.04750 0.00000 0.00000 0.00003 0.00003 -1.04747 D22 3.14125 0.00000 -0.00001 0.00000 0.00000 3.14124 D23 -1.04752 0.00000 0.00000 -0.00003 -0.00003 -1.04755 D24 1.04688 0.00000 0.00000 0.00003 0.00003 1.04691 D25 -1.04755 0.00000 -0.00001 0.00001 0.00001 -1.04754 D26 1.04687 0.00000 0.00000 -0.00002 -0.00002 1.04685 D27 3.14127 0.00000 0.00000 0.00004 0.00004 3.14131 D28 1.04696 0.00000 0.00000 -0.00004 -0.00005 1.04691 D29 -1.04744 0.00000 0.00000 0.00002 0.00002 -1.04742 D30 3.14135 0.00000 -0.00001 -0.00004 -0.00005 3.14130 D31 3.14136 0.00000 -0.00001 -0.00003 -0.00004 3.14132 D32 1.04696 0.00000 0.00000 0.00003 0.00003 1.04699 D33 -1.04744 0.00000 -0.00001 -0.00003 -0.00004 -1.04748 D34 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D35 3.14135 0.00000 0.00000 0.00003 0.00003 3.14139 D36 1.04696 0.00000 -0.00001 -0.00003 -0.00004 1.04692 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.000980 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-2.484393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410370 0.929401 -1.483024 2 1 0 0.048773 1.961141 -1.491455 3 1 0 1.503624 0.935112 -1.489708 4 1 0 0.051380 0.418844 -2.380651 5 6 0 0.410327 0.929453 1.483072 6 1 0 0.050353 1.961750 1.490315 7 1 0 0.049686 0.420200 2.380790 8 1 0 1.503586 0.933470 1.490829 9 6 0 -2.011529 0.073165 -0.000009 10 1 0 -2.384107 -0.440478 -0.890313 11 1 0 -2.384165 -0.441053 0.889943 12 1 0 -2.384238 1.100967 0.000315 13 6 0 0.410334 -1.639311 -0.000024 14 1 0 1.503596 -1.648013 -0.000297 15 1 0 0.050244 -2.161891 0.890212 16 1 0 0.049846 -2.162037 -0.890029 17 15 0 -0.195155 0.073180 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.093289 1.780261 0.000000 4 H 1.093287 1.780269 1.780260 0.000000 5 C 2.966096 3.169055 3.167452 3.913811 0.000000 6 H 3.167981 2.981771 3.470810 4.167126 1.093284 7 H 3.913878 4.167587 4.166513 4.761442 1.093298 8 H 3.168428 3.473702 2.980537 4.166785 1.093294 9 C 2.966154 3.167603 3.913880 3.168996 2.966167 10 H 3.168119 3.471030 4.167250 2.981800 3.913890 11 H 3.913891 4.166626 4.761456 4.167503 3.168482 12 H 3.168528 2.980742 4.166911 3.473690 3.168215 13 C 2.966070 3.913866 3.168927 3.167370 2.966164 14 H 3.168073 4.167259 2.981758 3.470866 3.168430 15 H 3.913825 4.761484 4.167464 4.166381 3.168210 16 H 3.168377 4.166811 3.473531 2.980420 3.913933 17 P 1.816379 2.418353 2.418285 2.418247 1.816375 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780238 1.780254 0.000000 9 C 3.168466 3.168161 3.913918 0.000000 10 H 4.167096 4.167041 4.761484 1.093291 0.000000 11 H 3.472864 2.981277 4.167132 1.093294 1.780256 12 H 2.981323 3.471901 4.167118 1.093293 1.780245 13 C 3.913865 3.168585 3.168130 2.966141 3.168393 14 H 4.167040 3.472886 2.981193 3.913893 4.167073 15 H 4.167078 2.981446 3.471917 3.168419 3.472693 16 H 4.761476 4.167278 4.167014 3.168206 2.981257 17 P 2.418245 2.418341 2.418324 1.816374 2.418279 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168136 3.913919 0.000000 14 H 4.167009 4.761528 1.093297 0.000000 15 H 2.981213 4.167117 1.093286 1.780255 0.000000 16 H 3.471958 4.167094 1.093299 1.780234 1.780241 17 P 2.418293 2.418353 1.816382 2.418317 2.418301 16 17 16 H 0.000000 17 P 2.418353 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645544 0.540222 1.609527 2 1 0 0.776786 -0.323175 2.267274 3 1 0 1.610584 1.036462 1.476391 4 1 0 -0.053460 1.239917 2.075464 5 6 0 1.171342 -1.159127 -0.763966 6 1 0 1.307037 -2.031148 -0.118647 7 1 0 0.789721 -1.489636 -1.733724 8 1 0 2.138205 -0.670002 -0.909651 9 6 0 -1.601199 -0.824577 0.235652 10 1 0 -2.312233 -0.133140 0.695685 11 1 0 -1.996943 -1.152694 -0.729241 12 1 0 -1.479925 -1.695348 0.885529 13 6 0 -0.215663 1.443508 -1.081192 14 1 0 0.744213 1.945914 -1.227898 15 1 0 -0.603956 1.126630 -2.052835 16 1 0 -0.919962 2.146460 -0.628285 17 15 0 -0.000014 -0.000026 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090868 3.3090684 3.3089462 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809182252 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.764107 -0.131732 0.247851 -0.580824 Ang= -80.34 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009301 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008474 0.000000859 0.000004902 2 1 0.000002809 -0.000006918 0.000003940 3 1 0.000003549 -0.000007406 -0.000005018 4 1 -0.000001684 0.000003866 -0.000004984 5 6 -0.000003411 -0.000002925 0.000004944 6 1 -0.000002772 0.000006342 0.000005638 7 1 0.000000391 -0.000000255 -0.000005186 8 1 -0.000001151 0.000000559 -0.000004566 9 6 -0.000002383 -0.000006514 0.000003127 10 1 -0.000002045 -0.000001071 0.000001411 11 1 0.000007091 -0.000004942 -0.000001588 12 1 0.000002086 -0.000000033 -0.000000403 13 6 0.000008898 -0.000008397 -0.000000750 14 1 -0.000003218 0.000004680 0.000003442 15 1 -0.000003294 -0.000005114 0.000005623 16 1 -0.000001438 0.000005141 0.000001453 17 15 0.000005045 0.000022129 -0.000011984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022129 RMS 0.000005559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009589 RMS 0.000003896 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= -5.96D-07 DEPred=-2.48D-07 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.53D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.05473 0.05530 0.05530 0.05532 0.09047 Eigenvalues --- 0.09070 0.09101 0.09111 0.09115 0.09115 Eigenvalues --- 0.09115 0.09115 0.09115 0.09115 0.09138 Eigenvalues --- 0.12228 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16065 0.16642 0.16656 0.23666 Eigenvalues --- 0.36537 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37387 0.87514 0.87536 0.87545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51695 0.62162 -0.15275 0.01417 Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R2 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06602 R3 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R4 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06603 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 0.00000 0.00001 0.00000 0.00000 3.43245 R9 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 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 0.00001 -0.00001 0.00000 3.43245 R13 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R14 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R15 2.06604 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43246 0.00000 -0.00001 0.00001 0.00001 3.43247 A1 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A2 1.90262 0.00000 0.00000 -0.00001 0.00000 1.90261 A3 1.91865 -0.00001 -0.00002 0.00000 -0.00002 1.91864 A4 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A5 1.91858 0.00000 0.00002 -0.00003 0.00000 1.91857 A6 1.91853 0.00001 0.00000 0.00002 0.00002 1.91855 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00002 -0.00001 0.00000 1.90259 A9 1.91854 0.00001 0.00002 0.00001 0.00003 1.91857 A10 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A11 1.91865 -0.00001 -0.00002 0.00000 -0.00002 1.91863 A12 1.91863 -0.00001 -0.00003 0.00001 -0.00002 1.91861 A13 1.90260 0.00000 0.00001 -0.00002 0.00000 1.90260 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91857 0.00000 -0.00001 0.00002 0.00002 1.91859 A16 1.90258 0.00001 0.00001 0.00001 0.00002 1.90260 A17 1.91859 -0.00001 -0.00002 -0.00001 -0.00003 1.91856 A18 1.91867 0.00000 0.00000 -0.00001 -0.00001 1.91866 A19 1.90260 0.00000 -0.00001 0.00001 0.00001 1.90261 A20 1.90255 0.00001 0.00003 -0.00001 0.00002 1.90257 A21 1.91861 0.00000 -0.00002 0.00001 -0.00001 1.91859 A22 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A23 1.91860 0.00000 0.00002 -0.00002 0.00001 1.91861 A24 1.91865 -0.00001 -0.00003 0.00001 -0.00002 1.91863 A25 1.91060 0.00000 0.00002 0.00000 0.00002 1.91062 A26 1.91066 0.00000 0.00000 0.00002 0.00002 1.91067 A27 1.91057 0.00000 0.00002 -0.00002 0.00000 1.91057 A28 1.91067 0.00000 -0.00001 0.00001 -0.00001 1.91066 A29 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A30 1.91064 0.00000 -0.00002 -0.00001 -0.00002 1.91062 D1 -1.04880 0.00000 -0.00002 0.00004 0.00003 -1.04877 D2 1.04563 0.00001 -0.00002 0.00006 0.00004 1.04568 D3 3.14001 0.00000 -0.00003 0.00005 0.00003 3.14004 D4 1.04562 0.00000 -0.00002 0.00005 0.00003 1.04565 D5 3.14005 0.00001 -0.00003 0.00007 0.00004 3.14010 D6 -1.04875 0.00000 -0.00004 0.00006 0.00003 -1.04872 D7 3.13998 0.00000 -0.00001 0.00004 0.00003 3.14001 D8 -1.04877 0.00000 -0.00002 0.00005 0.00004 -1.04873 D9 1.04561 0.00000 -0.00002 0.00005 0.00002 1.04563 D10 1.04680 0.00000 -0.00001 0.00003 0.00002 1.04682 D11 -1.04762 0.00000 -0.00001 0.00001 -0.00001 -1.04763 D12 3.14111 0.00000 0.00002 0.00001 0.00003 3.14114 D13 3.14120 0.00000 -0.00001 0.00003 0.00002 3.14122 D14 1.04678 0.00000 -0.00001 0.00001 -0.00001 1.04677 D15 -1.04767 0.00000 0.00002 0.00001 0.00003 -1.04764 D16 -1.04755 0.00000 -0.00003 0.00004 0.00001 -1.04754 D17 3.14121 0.00000 -0.00003 0.00001 -0.00002 3.14119 D18 1.04676 0.00000 0.00000 0.00002 0.00002 1.04678 D19 1.04687 0.00000 0.00000 -0.00001 -0.00001 1.04686 D20 3.14126 0.00000 0.00001 0.00000 0.00002 3.14128 D21 -1.04747 0.00000 -0.00001 0.00000 -0.00001 -1.04748 D22 3.14124 0.00000 0.00000 -0.00002 -0.00002 3.14122 D23 -1.04755 0.00000 0.00001 -0.00001 0.00001 -1.04755 D24 1.04691 0.00000 -0.00001 -0.00001 -0.00002 1.04688 D25 -1.04754 0.00000 -0.00001 -0.00001 -0.00002 -1.04756 D26 1.04685 0.00000 0.00001 0.00000 0.00001 1.04686 D27 3.14131 0.00000 -0.00002 0.00000 -0.00002 3.14129 D28 1.04691 0.00000 0.00002 -0.00001 0.00001 1.04693 D29 -1.04742 0.00000 -0.00001 0.00000 -0.00001 -1.04742 D30 3.14130 0.00000 0.00002 0.00000 0.00002 3.14133 D31 3.14132 0.00000 0.00001 0.00000 0.00002 3.14134 D32 1.04699 0.00000 -0.00002 0.00001 0.00000 1.04699 D33 -1.04748 0.00000 0.00001 0.00001 0.00003 -1.04745 D34 -1.04746 0.00000 0.00002 -0.00001 0.00001 -1.04745 D35 3.14139 0.00000 -0.00002 0.00001 -0.00001 3.14138 D36 1.04692 0.00000 0.00001 0.00001 0.00002 1.04695 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.534257D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410382 0.929402 -1.483043 2 1 0 0.048807 1.961143 -1.491454 3 1 0 1.503638 0.935078 -1.489737 4 1 0 0.051381 0.418870 -2.380682 5 6 0 0.410318 0.929461 1.483073 6 1 0 0.050346 1.961763 1.490357 7 1 0 0.049672 0.420179 2.380770 8 1 0 1.503576 0.933471 1.490820 9 6 0 -2.011526 0.073154 -0.000006 10 1 0 -2.384119 -0.440496 -0.890300 11 1 0 -2.384112 -0.441081 0.889954 12 1 0 -2.384245 1.100952 0.000326 13 6 0 0.410325 -1.639302 -0.000016 14 1 0 1.503584 -1.647997 -0.000274 15 1 0 0.050219 -2.161885 0.890219 16 1 0 0.049833 -2.162011 -0.890027 17 15 0 -0.195151 0.073197 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093292 1.780266 0.000000 4 H 1.093289 1.780264 1.780254 0.000000 5 C 2.966116 3.169049 3.167488 3.913840 0.000000 6 H 3.168044 2.981812 3.470894 4.167189 1.093289 7 H 3.913881 4.167576 4.166529 4.761452 1.093295 8 H 3.168430 3.473676 2.980557 4.166799 1.093293 9 C 2.966175 3.167632 3.913897 3.169025 2.966161 10 H 3.168153 3.471079 4.167275 2.981846 3.913893 11 H 3.913890 4.166640 4.761444 4.167518 3.168441 12 H 3.168557 2.980785 4.166946 3.473717 3.168205 13 C 2.966076 3.913859 3.168917 3.167410 2.966159 14 H 3.168072 4.167240 2.981741 3.470905 3.168413 15 H 3.913839 4.761484 4.167469 4.166424 3.168212 16 H 3.168358 4.166787 3.473494 2.980437 3.913917 17 P 1.816380 2.418338 2.418286 2.418267 1.816376 6 7 8 9 10 6 H 0.000000 7 H 1.780258 0.000000 8 H 1.780242 1.780258 0.000000 9 C 3.168492 3.168131 3.913904 0.000000 10 H 4.167133 4.167013 4.761480 1.093291 0.000000 11 H 3.472856 2.981208 4.167080 1.093293 1.780255 12 H 2.981345 3.471874 4.167106 1.093293 1.780247 13 C 3.913881 3.168544 3.168115 2.966120 3.168385 14 H 4.167043 3.472835 2.981164 3.913867 4.167066 15 H 4.167090 2.981408 3.471915 3.168389 3.472669 16 H 4.761485 4.167231 4.166990 3.168169 2.981230 17 P 2.418275 2.418325 2.418311 1.816374 2.418291 11 12 13 14 15 11 H 0.000000 12 H 1.780254 0.000000 13 C 3.168069 3.913900 0.000000 14 H 4.166934 4.761506 1.093294 0.000000 15 H 2.981129 4.167088 1.093292 1.780261 0.000000 16 H 3.471890 4.167060 1.093297 1.780242 1.780246 17 P 2.418267 2.418349 1.816385 2.418308 2.418315 16 17 16 H 0.000000 17 P 2.418338 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900217 0.773265 1.375087 2 1 0 1.063768 0.042214 2.171400 3 1 0 1.868353 1.142212 1.025977 4 1 0 0.322551 1.611326 1.774130 5 6 0 0.971276 -1.388124 -0.654984 6 1 0 1.136881 -2.130408 0.130427 7 1 0 0.435769 -1.859576 -1.483391 8 1 0 1.938979 -1.028705 -1.015065 9 6 0 -1.604375 -0.610486 0.593780 10 1 0 -2.195332 0.219515 0.990206 11 1 0 -2.152934 -1.077359 -0.228657 12 1 0 -1.452305 -1.349301 1.385181 13 6 0 -0.267101 1.225373 -1.313885 14 1 0 0.694461 1.598207 -1.676767 15 1 0 -0.808538 0.767476 -2.146029 16 1 0 -0.851604 2.064641 -0.927512 17 15 0 -0.000010 -0.000027 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090860 3.3090628 3.3089465 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808496893 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.992055 0.098562 -0.066714 0.040752 Ang= 14.45 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009995 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003575 0.000005985 0.000016391 2 1 0.000005993 -0.000004436 0.000008209 3 1 -0.000002450 -0.000005267 0.000001777 4 1 -0.000001378 0.000006092 -0.000007461 5 6 -0.000001633 -0.000007856 0.000015273 6 1 -0.000004154 0.000001771 0.000007054 7 1 0.000000635 0.000000095 -0.000004103 8 1 0.000001308 -0.000002665 0.000002474 9 6 -0.000000736 -0.000004684 0.000000370 10 1 -0.000000196 -0.000001306 0.000000140 11 1 -0.000000554 -0.000002482 -0.000002996 12 1 0.000001543 0.000001084 -0.000000827 13 6 0.000001866 -0.000006850 -0.000004553 14 1 0.000003131 0.000004986 0.000002262 15 1 -0.000002125 0.000001352 0.000001101 16 1 -0.000000837 0.000004589 0.000000579 17 15 0.000003161 0.000009595 -0.000035689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035689 RMS 0.000007046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014796 RMS 0.000003948 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= -6.94D-07 DEPred=-3.53D-09 R= 1.96D+02 Trust test= 1.96D+02 RLast= 1.61D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01714 0.05529 0.05530 0.05803 0.07236 Eigenvalues --- 0.09058 0.09100 0.09111 0.09113 0.09115 Eigenvalues --- 0.09115 0.09115 0.09115 0.09115 0.10333 Eigenvalues --- 0.12134 0.13979 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16452 0.16653 0.23023 0.28346 Eigenvalues --- 0.35671 0.36478 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.51578 0.87027 0.87536 1.15613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.16141 0.17991 0.84770 -0.20833 0.01931 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R2 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R3 2.06602 0.00001 0.00001 0.00000 0.00000 2.06602 R4 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R6 2.06603 -0.00001 0.00001 -0.00001 -0.00001 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 0.00001 0.00000 0.00000 0.00000 3.43246 R9 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 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 -0.00001 0.00000 3.43245 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R15 2.06603 0.00000 0.00000 -0.00001 0.00000 2.06603 R16 3.43247 0.00000 -0.00001 0.00002 0.00000 3.43247 A1 1.90261 0.00000 -0.00002 0.00003 0.00001 1.90262 A2 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A3 1.91864 0.00000 -0.00001 0.00000 -0.00001 1.91863 A4 1.90261 0.00000 0.00001 -0.00002 -0.00001 1.90260 A5 1.91857 -0.00001 0.00003 -0.00004 -0.00001 1.91857 A6 1.91855 0.00001 -0.00002 0.00004 0.00002 1.91857 A7 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A8 1.90259 0.00000 0.00002 -0.00002 0.00000 1.90259 A9 1.91857 0.00000 0.00000 0.00002 0.00002 1.91858 A10 1.90260 0.00000 0.00000 0.00000 0.00000 1.90261 A11 1.91863 0.00000 -0.00001 0.00000 -0.00001 1.91862 A12 1.91861 0.00000 -0.00002 0.00001 -0.00001 1.91860 A13 1.90260 0.00000 0.00002 -0.00002 0.00000 1.90260 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91859 0.00000 -0.00002 0.00003 0.00001 1.91860 A16 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A17 1.91856 0.00000 -0.00001 -0.00001 -0.00001 1.91854 A18 1.91866 0.00000 0.00001 -0.00001 0.00000 1.91866 A19 1.90261 0.00000 -0.00001 0.00002 0.00000 1.90261 A20 1.90257 0.00001 0.00003 -0.00001 0.00001 1.90259 A21 1.91859 -0.00001 -0.00002 0.00001 -0.00001 1.91858 A22 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A23 1.91861 -0.00001 0.00002 -0.00003 0.00000 1.91860 A24 1.91863 0.00000 -0.00002 0.00001 -0.00001 1.91862 A25 1.91062 0.00000 0.00001 -0.00001 0.00001 1.91063 A26 1.91067 0.00000 -0.00002 0.00003 0.00001 1.91069 A27 1.91057 0.00000 0.00002 -0.00002 0.00001 1.91058 A28 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91066 A29 1.91065 -0.00001 0.00000 -0.00001 -0.00001 1.91064 A30 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 D1 -1.04877 0.00000 -0.00004 0.00006 0.00002 -1.04875 D2 1.04568 0.00000 -0.00006 0.00009 0.00003 1.04570 D3 3.14004 0.00001 -0.00006 0.00009 0.00003 3.14007 D4 1.04565 0.00000 -0.00006 0.00007 0.00002 1.04567 D5 3.14010 0.00000 -0.00007 0.00010 0.00003 3.14012 D6 -1.04872 0.00001 -0.00007 0.00010 0.00002 -1.04870 D7 3.14001 0.00000 -0.00004 0.00005 0.00002 3.14002 D8 -1.04873 0.00000 -0.00005 0.00008 0.00002 -1.04871 D9 1.04563 0.00001 -0.00005 0.00007 0.00002 1.04566 D10 1.04682 0.00000 -0.00003 0.00005 0.00001 1.04683 D11 -1.04763 0.00000 -0.00001 0.00001 0.00000 -1.04764 D12 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D13 3.14122 0.00000 -0.00003 0.00004 0.00001 3.14123 D14 1.04677 0.00000 -0.00001 0.00001 -0.00001 1.04676 D15 -1.04764 0.00000 0.00000 0.00002 0.00002 -1.04762 D16 -1.04754 0.00000 -0.00005 0.00005 0.00001 -1.04754 D17 3.14119 0.00000 -0.00003 0.00001 -0.00001 3.14118 D18 1.04678 0.00000 -0.00001 0.00002 0.00001 1.04679 D19 1.04686 0.00000 0.00001 0.00000 0.00000 1.04686 D20 3.14128 0.00000 0.00000 0.00001 0.00002 3.14129 D21 -1.04748 0.00000 -0.00001 0.00000 -0.00001 -1.04749 D22 3.14122 0.00000 0.00002 -0.00002 -0.00001 3.14122 D23 -1.04755 0.00000 0.00001 0.00000 0.00001 -1.04754 D24 1.04688 0.00000 0.00000 -0.00001 -0.00001 1.04687 D25 -1.04756 0.00000 0.00001 -0.00001 0.00000 -1.04756 D26 1.04686 0.00000 0.00000 0.00001 0.00001 1.04687 D27 3.14129 0.00000 -0.00001 0.00000 -0.00001 3.14128 D28 1.04693 0.00000 0.00002 -0.00001 0.00001 1.04693 D29 -1.04742 0.00000 -0.00001 0.00001 0.00000 -1.04743 D30 3.14133 0.00000 0.00001 0.00001 0.00002 3.14134 D31 3.14134 0.00000 0.00001 -0.00001 0.00000 3.14134 D32 1.04699 0.00000 -0.00002 0.00002 -0.00001 1.04698 D33 -1.04745 0.00000 0.00000 0.00002 0.00001 -1.04744 D34 -1.04745 0.00000 0.00001 -0.00001 0.00000 -1.04745 D35 3.14138 0.00000 -0.00002 0.00001 -0.00001 3.14137 D36 1.04695 0.00000 0.00000 0.00001 0.00001 1.04696 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.270010D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410385 0.929405 -1.483055 2 1 0 0.048827 1.961148 -1.491448 3 1 0 1.503642 0.935056 -1.489752 4 1 0 0.051378 0.418896 -2.380707 5 6 0 0.410315 0.929460 1.483071 6 1 0 0.050345 1.961765 1.490381 7 1 0 0.049668 0.420163 2.380756 8 1 0 1.503573 0.933465 1.490813 9 6 0 -2.011526 0.073148 -0.000007 10 1 0 -2.384129 -0.440508 -0.890294 11 1 0 -2.384091 -0.441094 0.889958 12 1 0 -2.384248 1.100945 0.000328 13 6 0 0.410322 -1.639297 -0.000009 14 1 0 1.503581 -1.647983 -0.000257 15 1 0 0.050206 -2.161869 0.890231 16 1 0 0.049829 -2.162004 -0.890018 17 15 0 -0.195151 0.073205 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780268 0.000000 4 H 1.093291 1.780261 1.780251 0.000000 5 C 2.966126 3.169041 3.167503 3.913859 0.000000 6 H 3.168078 2.981830 3.470936 4.167226 1.093291 7 H 3.913883 4.167566 4.166532 4.761464 1.093292 8 H 3.168433 3.473658 2.980566 4.166812 1.093293 9 C 2.966186 3.167649 3.913903 3.169045 2.966160 10 H 3.168175 3.471111 4.167288 2.981878 3.913897 11 H 3.913892 4.166648 4.761437 4.167534 3.168423 12 H 3.168569 2.980806 4.166959 3.473729 3.168204 13 C 2.966083 3.913856 3.168908 3.167447 2.966149 14 H 3.168074 4.167227 2.981725 3.470940 3.168391 15 H 3.913846 4.761478 4.167462 4.166459 3.168194 16 H 3.168360 4.166786 3.473476 2.980470 3.913905 17 P 1.816379 2.418326 2.418279 2.418282 1.816379 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780245 1.780258 0.000000 9 C 3.168508 3.168119 3.913901 0.000000 10 H 4.167156 4.167000 4.761481 1.093291 0.000000 11 H 3.472854 2.981178 4.167058 1.093292 1.780252 12 H 2.981361 3.471866 4.167104 1.093293 1.780248 13 C 3.913885 3.168515 3.168100 2.966111 3.168384 14 H 4.167034 3.472795 2.981135 3.913856 4.167067 15 H 4.167078 2.981368 3.471898 3.168370 3.472656 16 H 4.761489 4.167200 4.166973 3.168156 2.981225 17 P 2.418292 2.418320 2.418307 1.816375 2.418298 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168040 3.913892 0.000000 14 H 4.166900 4.761493 1.093293 0.000000 15 H 2.981086 4.167068 1.093295 1.780265 0.000000 16 H 3.471861 4.167048 1.093295 1.780249 1.780249 17 P 2.418257 2.418346 1.816387 2.418300 2.418316 16 17 16 H 0.000000 17 P 2.418331 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105459 0.755238 1.227518 2 1 0 1.198850 0.100218 2.097872 3 1 0 2.095708 0.911093 0.791166 4 1 0 0.702166 1.719259 1.548927 5 6 0 0.682624 -1.598584 -0.527085 6 1 0 0.775439 -2.266175 0.333724 7 1 0 0.022434 -2.060208 -1.266234 8 1 0 1.670149 -1.453213 -0.973126 9 6 0 -1.639869 -0.255646 0.738081 10 1 0 -2.057763 0.702479 1.058466 11 1 0 -2.311725 -0.709894 0.004899 12 1 0 -1.559402 -0.916828 1.605060 13 6 0 -0.148200 1.099015 -1.438529 14 1 0 0.835314 1.258239 -1.888682 15 1 0 -0.812236 0.651232 -2.182734 16 1 0 -0.558873 2.063982 -1.129533 17 15 0 -0.000010 -0.000021 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090890 3.3090537 3.3089477 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807992426 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.994275 0.058431 -0.028627 0.084761 Ang= 12.27 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010830 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005255 0.000001747 -0.000002929 2 1 0.000004416 0.000000068 0.000000768 3 1 -0.000000964 -0.000000080 -0.000001453 4 1 -0.000001755 0.000003583 -0.000002099 5 6 -0.000004009 -0.000000029 -0.000005856 6 1 -0.000002285 -0.000000543 -0.000000203 7 1 -0.000000530 -0.000001979 -0.000003090 8 1 0.000000376 -0.000005058 -0.000000001 9 6 -0.000000769 0.000000115 0.000000081 10 1 0.000004540 -0.000002824 0.000002602 11 1 -0.000002218 -0.000001725 0.000002221 12 1 -0.000000817 -0.000000440 -0.000000741 13 6 0.000001049 -0.000005257 -0.000002413 14 1 0.000000878 0.000000836 0.000003410 15 1 0.000002267 0.000002573 0.000000788 16 1 0.000000244 0.000001984 0.000000001 17 15 0.000004831 0.000007028 0.000008911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008911 RMS 0.000002952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013206 RMS 0.000002582 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= -8.36D-07 DEPred=-2.27D-09 R= 3.68D+02 Trust test= 3.68D+02 RLast= 1.01D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.03135 0.05529 0.05648 0.05885 0.07390 Eigenvalues --- 0.09058 0.09103 0.09112 0.09113 0.09115 Eigenvalues --- 0.09115 0.09115 0.09115 0.09661 0.10248 Eigenvalues --- 0.11339 0.14707 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16394 0.16653 0.21266 0.25360 0.26935 Eigenvalues --- 0.35964 0.36846 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.41921 0.44607 0.87409 0.88406 1.76744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.28184 -0.02688 -0.30023 0.05499 -0.00971 Iteration 1 RMS(Cart)= 0.00005595 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 -0.00001 -0.00001 -0.00002 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43246 0.00001 0.00000 0.00001 0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43246 -0.00001 0.00000 -0.00001 -0.00001 3.43245 R9 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06601 R10 2.06602 0.00000 -0.00001 0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R14 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R15 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R16 3.43247 0.00000 0.00000 0.00001 0.00001 3.43248 A1 1.90262 0.00000 0.00001 -0.00003 -0.00001 1.90261 A2 1.90261 0.00000 0.00001 -0.00002 -0.00002 1.90260 A3 1.91863 0.00000 -0.00002 0.00002 0.00000 1.91863 A4 1.90260 0.00000 0.00000 -0.00003 -0.00002 1.90257 A5 1.91857 0.00000 -0.00001 0.00000 -0.00001 1.91856 A6 1.91857 0.00000 0.00000 0.00005 0.00006 1.91863 A7 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A8 1.90259 0.00000 0.00001 0.00003 0.00004 1.90262 A9 1.91858 0.00000 0.00001 0.00003 0.00004 1.91862 A10 1.90261 0.00000 0.00001 -0.00001 0.00001 1.90261 A11 1.91862 0.00000 -0.00002 -0.00004 -0.00006 1.91856 A12 1.91860 0.00000 -0.00002 -0.00002 -0.00003 1.91857 A13 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A14 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A15 1.91860 -0.00001 0.00000 -0.00003 -0.00004 1.91856 A16 1.90261 0.00000 0.00002 0.00000 0.00002 1.90263 A17 1.91854 0.00000 -0.00002 0.00002 0.00000 1.91854 A18 1.91866 0.00000 -0.00001 0.00002 0.00001 1.91867 A19 1.90261 0.00000 0.00001 -0.00002 -0.00001 1.90260 A20 1.90259 0.00000 0.00002 0.00002 0.00004 1.90263 A21 1.91858 0.00000 -0.00002 0.00001 -0.00001 1.91857 A22 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A23 1.91860 0.00000 -0.00001 -0.00001 -0.00002 1.91859 A24 1.91862 0.00000 -0.00002 0.00000 -0.00002 1.91860 A25 1.91063 0.00000 0.00001 0.00003 0.00004 1.91066 A26 1.91069 0.00000 0.00001 0.00001 0.00001 1.91070 A27 1.91058 0.00000 0.00000 0.00002 0.00003 1.91060 A28 1.91066 0.00000 0.00000 0.00000 -0.00001 1.91065 A29 1.91064 0.00000 -0.00001 -0.00003 -0.00004 1.91060 A30 1.91061 0.00000 -0.00001 -0.00002 -0.00003 1.91058 D1 -1.04875 0.00000 0.00001 0.00006 0.00007 -1.04868 D2 1.04570 0.00000 0.00002 0.00008 0.00010 1.04580 D3 3.14007 0.00000 0.00001 0.00007 0.00008 3.14015 D4 1.04567 0.00000 0.00001 0.00004 0.00005 1.04572 D5 3.14012 0.00000 0.00002 0.00006 0.00008 3.14020 D6 -1.04870 0.00000 0.00001 0.00005 0.00006 -1.04864 D7 3.14002 0.00000 0.00001 0.00005 0.00006 3.14008 D8 -1.04871 0.00000 0.00002 0.00006 0.00008 -1.04863 D9 1.04566 0.00000 0.00001 0.00006 0.00007 1.04572 D10 1.04683 0.00000 0.00001 0.00001 0.00002 1.04685 D11 -1.04764 0.00000 0.00000 -0.00001 -0.00002 -1.04766 D12 3.14116 0.00000 0.00001 0.00003 0.00004 3.14121 D13 3.14123 0.00000 0.00001 0.00001 0.00001 3.14125 D14 1.04676 0.00000 0.00000 -0.00002 -0.00002 1.04674 D15 -1.04762 0.00000 0.00001 0.00003 0.00004 -1.04758 D16 -1.04754 0.00000 0.00000 -0.00003 -0.00003 -1.04757 D17 3.14118 0.00000 -0.00001 -0.00006 -0.00007 3.14111 D18 1.04679 0.00000 0.00001 -0.00001 0.00000 1.04679 D19 1.04686 0.00000 0.00000 0.00002 0.00002 1.04688 D20 3.14129 0.00000 0.00001 0.00006 0.00007 3.14136 D21 -1.04749 0.00000 -0.00001 0.00000 0.00000 -1.04749 D22 3.14122 0.00000 -0.00001 -0.00001 -0.00001 3.14120 D23 -1.04754 0.00000 0.00001 0.00003 0.00004 -1.04750 D24 1.04687 0.00000 -0.00001 -0.00002 -0.00004 1.04684 D25 -1.04756 0.00000 -0.00001 0.00002 0.00001 -1.04755 D26 1.04687 0.00000 0.00001 0.00005 0.00006 1.04693 D27 3.14128 0.00000 -0.00001 0.00000 -0.00001 3.14127 D28 1.04693 0.00000 0.00001 0.00003 0.00004 1.04697 D29 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04742 D30 3.14134 0.00000 0.00001 0.00004 0.00006 3.14140 D31 3.14134 0.00000 0.00001 0.00000 0.00001 3.14135 D32 1.04698 0.00000 0.00000 -0.00002 -0.00002 1.04696 D33 -1.04744 0.00000 0.00001 0.00001 0.00003 -1.04741 D34 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04744 D35 3.14137 0.00000 -0.00001 -0.00002 -0.00002 3.14135 D36 1.04696 0.00000 0.00001 0.00002 0.00003 1.04699 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.564056D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410379 0.929424 -1.483095 2 1 0 0.048890 1.961184 -1.491453 3 1 0 1.503638 0.935021 -1.489828 4 1 0 0.051339 0.418985 -2.380777 5 6 0 0.410313 0.929449 1.483068 6 1 0 0.050353 1.961762 1.490443 7 1 0 0.049641 0.420087 2.380700 8 1 0 1.503572 0.933402 1.490803 9 6 0 -2.011521 0.073138 -0.000002 10 1 0 -2.384087 -0.440560 -0.890274 11 1 0 -2.384060 -0.441113 0.889974 12 1 0 -2.384276 1.100924 0.000311 13 6 0 0.410317 -1.639278 0.000023 14 1 0 1.503574 -1.647961 -0.000183 15 1 0 0.050178 -2.161810 0.890283 16 1 0 0.049822 -2.161987 -0.889980 17 15 0 -0.195144 0.073234 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093294 1.780253 0.000000 4 H 1.093294 1.780247 1.780240 0.000000 5 C 2.966163 3.169050 3.167570 3.913916 0.000000 6 H 3.168164 2.981896 3.471058 4.167314 1.093296 7 H 3.913881 4.167559 4.166563 4.761478 1.093287 8 H 3.168463 3.473656 2.980631 4.166862 1.093294 9 C 2.966207 3.167718 3.913919 3.169083 2.966150 10 H 3.168175 3.471191 4.167264 2.981898 3.913867 11 H 3.913913 4.166709 4.761448 4.167583 3.168394 12 H 3.168596 2.980890 4.167003 3.473736 3.168233 13 C 2.966120 3.913880 3.168915 3.167573 2.966106 14 H 3.168126 4.167244 2.981751 3.471093 3.168327 15 H 3.913872 4.761485 4.167473 4.166574 3.168119 16 H 3.168376 4.166810 3.473450 2.980586 3.913859 17 P 1.816385 2.418327 2.418282 2.418334 1.816373 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780273 1.780260 0.000000 9 C 3.168541 3.168045 3.913877 0.000000 10 H 4.167189 4.166896 4.761428 1.093287 0.000000 11 H 3.472857 2.981079 4.167010 1.093296 1.780248 12 H 2.981435 3.471850 4.167133 1.093294 1.780257 13 C 3.913875 3.168390 3.168014 2.966086 3.168319 14 H 4.167004 3.472657 2.981019 3.913831 4.167012 15 H 4.167018 2.981197 3.471789 3.168312 3.472569 16 H 4.761484 4.167068 4.166888 3.168119 2.981145 17 P 2.418318 2.418267 2.418275 1.816376 2.418269 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.167989 3.913880 0.000000 14 H 4.166840 4.761486 1.093292 0.000000 15 H 2.980993 4.167019 1.093299 1.780260 0.000000 16 H 3.471805 4.167018 1.093292 1.780269 1.780263 17 P 2.418260 2.418356 1.816392 2.418296 2.418311 16 17 16 H 0.000000 17 P 2.418319 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628322 0.618163 0.515533 2 1 0 1.779352 0.426618 1.581259 3 1 0 2.415051 0.113872 -0.051952 4 1 0 1.692747 1.694438 0.334499 5 6 0 -0.092601 -1.788423 0.303657 6 1 0 0.050610 -1.993640 1.367928 7 1 0 -1.070510 -2.168408 -0.003884 8 1 0 0.685090 -2.303869 -0.266258 9 6 0 -1.296996 0.843646 0.951491 10 1 0 -1.247806 1.921348 0.774248 11 1 0 -2.280853 0.477120 0.646566 12 1 0 -1.160599 0.651708 2.019128 13 6 0 -0.238739 0.326615 -1.770720 14 1 0 0.538606 -0.177902 -2.350792 15 1 0 -1.217151 -0.042961 -2.089192 16 1 0 -0.184616 1.401691 -1.961956 17 15 0 0.000011 -0.000002 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091076 3.3090306 3.3089489 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807681145 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.938236 0.250753 -0.118388 0.206932 Ang= 40.49 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012946 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002516 -0.000006458 0.000001528 2 1 0.000000838 0.000004743 0.000004128 3 1 -0.000001783 0.000000747 0.000001455 4 1 -0.000004846 0.000004860 0.000001179 5 6 -0.000001410 0.000002289 -0.000004950 6 1 0.000003341 -0.000001700 0.000002481 7 1 0.000000031 -0.000001781 -0.000000442 8 1 -0.000001495 0.000004794 0.000006744 9 6 0.000002580 -0.000002848 -0.000000430 10 1 -0.000003110 -0.000002304 -0.000005262 11 1 -0.000001051 0.000002452 -0.000003222 12 1 0.000002831 -0.000003847 -0.000000765 13 6 -0.000002221 0.000005003 0.000008500 14 1 -0.000000456 0.000002008 -0.000002375 15 1 0.000003275 -0.000004648 -0.000005030 16 1 0.000000145 0.000001007 0.000002732 17 15 0.000000815 -0.000004316 -0.000006272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008500 RMS 0.000003448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009986 RMS 0.000003027 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= -2.12D-06 DEPred=-2.56D-09 R= 8.25D+02 TightC=F SS= 1.41D+00 RLast= 3.17D-04 DXNew= 1.4270D+00 9.4983D-04 Trust test= 8.25D+02 RLast= 3.17D-04 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01496 0.05542 0.05662 0.05916 0.08108 Eigenvalues --- 0.09068 0.09103 0.09113 0.09114 0.09115 Eigenvalues --- 0.09115 0.09115 0.09488 0.09872 0.10531 Eigenvalues --- 0.12391 0.14294 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16296 Eigenvalues --- 0.16612 0.22921 0.23611 0.26091 0.27183 Eigenvalues --- 0.36094 0.37070 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.40025 Eigenvalues --- 0.43377 0.47227 0.87527 0.88525 1.46669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.77760 0.91155 -0.43106 -0.26539 0.00730 Iteration 1 RMS(Cart)= 0.00003828 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 2.06601 0.00000 -0.00001 0.00000 0.00000 2.06600 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43247 -0.00001 -0.00001 0.00001 0.00000 3.43247 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06601 0.00000 0.00000 0.00000 -0.00001 2.06601 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 R9 2.06601 0.00001 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 -0.00001 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R15 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R16 3.43248 0.00000 0.00000 0.00001 0.00000 3.43249 A1 1.90261 0.00000 0.00001 -0.00002 -0.00001 1.90260 A2 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A3 1.91863 0.00000 -0.00001 0.00000 -0.00001 1.91861 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91856 0.00000 0.00000 0.00001 0.00000 1.91856 A6 1.91863 0.00000 0.00001 0.00003 0.00004 1.91867 A7 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A8 1.90262 -0.00001 -0.00001 0.00000 -0.00001 1.90262 A9 1.91862 0.00000 0.00001 0.00003 0.00004 1.91866 A10 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90261 A11 1.91856 0.00000 0.00000 -0.00004 -0.00004 1.91852 A12 1.91857 0.00001 0.00000 0.00002 0.00002 1.91858 A13 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90259 A14 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A15 1.91856 0.00000 0.00002 -0.00002 0.00000 1.91856 A16 1.90263 0.00000 0.00001 0.00000 0.00001 1.90263 A17 1.91854 0.00000 -0.00002 0.00002 0.00001 1.91855 A18 1.91867 0.00000 -0.00001 0.00000 -0.00001 1.91866 A19 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A20 1.90263 0.00000 0.00001 0.00001 0.00002 1.90264 A21 1.91857 0.00000 -0.00001 -0.00001 -0.00002 1.91856 A22 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A23 1.91859 0.00001 0.00000 0.00003 0.00003 1.91862 A24 1.91860 0.00000 -0.00001 -0.00001 -0.00002 1.91858 A25 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A26 1.91070 0.00000 0.00001 -0.00002 -0.00001 1.91069 A27 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A28 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A29 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91058 A30 1.91058 0.00000 -0.00001 -0.00001 -0.00002 1.91056 D1 -1.04868 0.00000 0.00000 0.00006 0.00007 -1.04861 D2 1.04580 0.00000 0.00001 0.00007 0.00008 1.04588 D3 3.14015 0.00000 0.00001 0.00006 0.00007 3.14022 D4 1.04572 0.00000 0.00001 0.00004 0.00005 1.04577 D5 3.14020 0.00000 0.00001 0.00005 0.00006 3.14026 D6 -1.04864 0.00000 0.00001 0.00004 0.00005 -1.04859 D7 3.14008 0.00000 0.00000 0.00006 0.00007 3.14015 D8 -1.04863 0.00000 0.00001 0.00007 0.00008 -1.04855 D9 1.04572 0.00000 0.00001 0.00006 0.00007 1.04579 D10 1.04685 0.00000 0.00001 -0.00001 0.00000 1.04685 D11 -1.04766 0.00000 0.00000 0.00000 0.00000 -1.04766 D12 3.14121 0.00000 0.00001 0.00002 0.00003 3.14124 D13 3.14125 0.00000 0.00001 -0.00001 0.00000 3.14125 D14 1.04674 0.00000 0.00000 0.00000 0.00000 1.04674 D15 -1.04758 0.00000 0.00001 0.00002 0.00003 -1.04755 D16 -1.04757 0.00000 0.00001 -0.00004 -0.00003 -1.04759 D17 3.14111 0.00000 0.00000 -0.00003 -0.00003 3.14108 D18 1.04679 0.00000 0.00001 -0.00001 0.00000 1.04679 D19 1.04688 0.00000 -0.00001 0.00002 0.00001 1.04689 D20 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D21 -1.04749 0.00000 -0.00001 0.00000 -0.00001 -1.04750 D22 3.14120 0.00000 -0.00001 0.00001 0.00001 3.14121 D23 -1.04750 0.00000 0.00000 0.00002 0.00002 -1.04748 D24 1.04684 0.00000 -0.00001 0.00000 -0.00001 1.04682 D25 -1.04755 0.00000 -0.00001 0.00002 0.00001 -1.04754 D26 1.04693 0.00000 0.00000 0.00003 0.00003 1.04696 D27 3.14127 0.00000 -0.00001 0.00001 -0.00001 3.14126 D28 1.04697 0.00000 0.00000 0.00001 0.00001 1.04698 D29 -1.04742 0.00000 0.00000 0.00000 -0.00001 -1.04743 D30 3.14140 0.00000 0.00001 0.00000 0.00001 3.14140 D31 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D32 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04695 D33 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04741 D34 -1.04744 0.00000 0.00000 0.00001 0.00001 -1.04743 D35 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14135 D36 1.04699 0.00000 0.00001 0.00000 0.00001 1.04699 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.980559D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410366 0.929434 -1.483113 2 1 0 0.048923 1.961207 -1.491422 3 1 0 1.503625 0.934993 -1.489884 4 1 0 0.051280 0.419057 -2.380814 5 6 0 0.410321 0.929449 1.483060 6 1 0 0.050375 1.961768 1.490483 7 1 0 0.049634 0.420047 2.380660 8 1 0 1.503580 0.933392 1.490819 9 6 0 -2.011512 0.073125 -0.000017 10 1 0 -2.384069 -0.440595 -0.890283 11 1 0 -2.384052 -0.441117 0.889963 12 1 0 -2.384268 1.100908 0.000276 13 6 0 0.410310 -1.639273 0.000057 14 1 0 1.503565 -1.647948 -0.000140 15 1 0 0.050177 -2.161814 0.890316 16 1 0 0.049808 -2.161979 -0.889941 17 15 0 -0.195137 0.073244 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093294 1.780246 0.000000 4 H 1.093295 1.780239 1.780240 0.000000 5 C 2.966173 3.169018 3.167608 3.913941 0.000000 6 H 3.168214 2.981906 3.471137 4.167361 1.093297 7 H 3.913865 4.167516 4.166577 4.761474 1.093284 8 H 3.168502 3.473642 2.980703 4.166924 1.093293 9 C 2.966198 3.167733 3.913912 3.169065 2.966156 10 H 3.168169 3.471235 4.167245 2.981881 3.913872 11 H 3.913907 4.166716 4.761448 4.167580 3.168397 12 H 3.168569 2.980889 4.166992 3.473674 3.168245 13 C 2.966151 3.913895 3.168929 3.167677 2.966081 14 H 3.168152 4.167242 2.981765 3.471203 3.168286 15 H 3.913913 4.761510 4.167502 4.166676 3.168115 16 H 3.168389 4.166827 3.473435 2.980680 3.913825 17 P 1.816385 2.418314 2.418283 2.418363 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780258 0.000000 8 H 1.780270 1.780252 0.000000 9 C 3.168587 3.168012 3.913888 0.000000 10 H 4.167243 4.166855 4.761439 1.093289 0.000000 11 H 3.472883 2.981042 4.167011 1.093295 1.780246 12 H 2.981491 3.471841 4.167150 1.093291 1.780261 13 C 3.913876 3.168306 3.167999 2.966063 3.168295 14 H 4.166985 3.472567 2.980985 3.913803 4.166984 15 H 4.167029 2.981129 3.471784 3.168313 3.472561 16 H 4.761482 4.166976 4.166868 3.168074 2.981094 17 P 2.418347 2.418229 2.418284 1.816375 2.418268 11 12 13 14 15 11 H 0.000000 12 H 1.780276 0.000000 13 C 3.167961 3.913855 0.000000 14 H 4.166808 4.761455 1.093289 0.000000 15 H 2.980985 4.167019 1.093300 1.780254 0.000000 16 H 3.471758 4.166971 1.093288 1.780276 1.780257 17 P 2.418262 2.418344 1.816393 2.418282 2.418340 16 17 16 H 0.000000 17 P 2.418300 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749888 0.483698 0.057434 2 1 0 2.101130 0.489524 1.092742 3 1 0 2.351321 -0.224564 -0.518704 4 1 0 1.874218 1.483781 -0.366441 5 6 0 -0.191895 -1.663147 0.704518 6 1 0 0.150148 -1.669807 1.742911 7 1 0 -1.243193 -1.961656 0.673920 8 1 0 0.399176 -2.381556 0.130224 9 6 0 -0.987057 1.182791 0.962275 10 1 0 -0.876671 2.187027 0.544418 11 1 0 -2.042351 0.898621 0.932328 12 1 0 -0.649691 1.190669 2.002183 13 6 0 -0.570972 -0.003342 -1.724264 14 1 0 0.018674 -0.713110 -2.310632 15 1 0 -1.624068 -0.293899 -1.767525 16 1 0 -0.458933 0.994902 -2.155814 17 15 0 0.000031 0.000005 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091201 3.3090456 3.3089282 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808711054 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.987683 0.106536 -0.099190 0.057387 Ang= 18.00 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007379 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004001 0.000003301 -0.000000190 2 1 0.000000278 0.000006245 0.000010800 3 1 0.000000148 0.000000424 -0.000002637 4 1 -0.000004205 0.000000385 0.000000924 5 6 -0.000000042 0.000009562 0.000002033 6 1 0.000000034 -0.000001389 0.000001034 7 1 -0.000001544 -0.000006455 0.000004592 8 1 -0.000001320 0.000001804 0.000000487 9 6 0.000001620 -0.000000292 -0.000001000 10 1 -0.000003257 0.000000396 -0.000001498 11 1 -0.000001571 0.000003616 -0.000001385 12 1 0.000000255 -0.000000957 0.000000777 13 6 0.000000310 0.000013768 0.000003702 14 1 0.000001404 -0.000004771 -0.000002762 15 1 0.000002915 0.000004120 -0.000001730 16 1 0.000002809 0.000002984 -0.000003318 17 15 -0.000001834 -0.000032740 -0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032740 RMS 0.000006067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012702 RMS 0.000003541 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= 5.57D-06 DEPred=-1.98D-09 R=-2.81D+03 Trust test=-2.81D+03 RLast= 2.42D-04 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00538 0.05559 0.05659 0.05939 0.08340 Eigenvalues --- 0.09096 0.09111 0.09114 0.09114 0.09115 Eigenvalues --- 0.09115 0.09277 0.09596 0.10522 0.11513 Eigenvalues --- 0.12694 0.14236 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16282 0.16579 Eigenvalues --- 0.22544 0.22786 0.24369 0.25821 0.33673 Eigenvalues --- 0.36554 0.37093 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.39246 0.42231 Eigenvalues --- 0.45151 0.58965 0.88011 1.07920 1.48102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.73408 0.16545 0.94153 -0.66164 -0.17943 Iteration 1 RMS(Cart)= 0.00004131 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 2.06600 0.00000 -0.00001 0.00000 0.00000 2.06600 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43247 0.00000 0.00000 0.00001 0.00000 3.43247 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06604 R6 2.06601 0.00001 0.00000 0.00000 0.00000 2.06601 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43244 0.00001 0.00001 -0.00001 -0.00001 3.43244 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 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R15 2.06601 0.00000 0.00000 -0.00001 -0.00001 2.06601 R16 3.43249 -0.00001 0.00000 0.00000 0.00000 3.43248 A1 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A2 1.90259 0.00001 0.00000 0.00000 0.00000 1.90259 A3 1.91861 -0.00001 -0.00001 -0.00002 -0.00003 1.91858 A4 1.90257 0.00000 -0.00001 0.00000 -0.00001 1.90256 A5 1.91856 0.00001 -0.00001 0.00003 0.00002 1.91858 A6 1.91867 0.00000 0.00000 0.00003 0.00003 1.91870 A7 1.90261 0.00000 -0.00001 0.00001 0.00001 1.90262 A8 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A9 1.91866 0.00000 0.00001 0.00003 0.00004 1.91870 A10 1.90261 0.00000 0.00001 0.00000 0.00000 1.90261 A11 1.91852 0.00000 0.00001 -0.00005 -0.00005 1.91847 A12 1.91858 0.00000 -0.00001 0.00001 0.00000 1.91858 A13 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A14 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A15 1.91856 0.00000 0.00001 -0.00001 0.00000 1.91856 A16 1.90263 0.00000 0.00001 -0.00001 0.00000 1.90263 A17 1.91855 0.00000 -0.00002 0.00002 0.00001 1.91855 A18 1.91866 0.00000 0.00000 -0.00001 -0.00001 1.91865 A19 1.90259 0.00000 0.00001 -0.00002 -0.00002 1.90258 A20 1.90264 0.00000 0.00001 0.00000 0.00001 1.90266 A21 1.91856 0.00001 -0.00001 0.00002 0.00001 1.91857 A22 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A23 1.91862 -0.00001 -0.00001 0.00002 0.00001 1.91863 A24 1.91858 0.00000 0.00000 -0.00002 -0.00003 1.91856 A25 1.91067 0.00000 0.00000 0.00001 0.00001 1.91068 A26 1.91069 0.00000 0.00001 -0.00002 -0.00001 1.91068 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A28 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91066 A29 1.91058 0.00000 0.00000 -0.00002 -0.00002 1.91056 A30 1.91056 0.00001 0.00000 0.00000 0.00000 1.91055 D1 -1.04861 0.00000 0.00000 0.00009 0.00009 -1.04852 D2 1.04588 0.00000 0.00000 0.00008 0.00008 1.04596 D3 3.14022 0.00001 0.00000 0.00009 0.00009 3.14031 D4 1.04577 0.00000 0.00000 0.00007 0.00007 1.04584 D5 3.14026 0.00000 0.00001 0.00006 0.00006 3.14032 D6 -1.04859 0.00000 0.00001 0.00006 0.00007 -1.04852 D7 3.14015 0.00000 -0.00001 0.00009 0.00009 3.14023 D8 -1.04855 0.00000 0.00000 0.00008 0.00008 -1.04847 D9 1.04579 0.00001 0.00000 0.00009 0.00009 1.04588 D10 1.04685 0.00000 0.00001 -0.00001 0.00000 1.04685 D11 -1.04766 0.00000 0.00000 0.00001 0.00001 -1.04765 D12 3.14124 0.00000 0.00001 0.00002 0.00003 3.14127 D13 3.14125 0.00000 0.00001 -0.00001 0.00000 3.14125 D14 1.04674 0.00000 0.00000 0.00001 0.00001 1.04675 D15 -1.04755 0.00000 0.00001 0.00003 0.00003 -1.04752 D16 -1.04759 0.00000 0.00002 -0.00004 -0.00003 -1.04762 D17 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14106 D18 1.04679 0.00000 0.00001 -0.00001 0.00000 1.04680 D19 1.04689 0.00000 -0.00001 0.00003 0.00002 1.04691 D20 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D21 -1.04750 0.00000 -0.00001 0.00000 -0.00001 -1.04751 D22 3.14121 0.00001 -0.00001 0.00003 0.00002 3.14123 D23 -1.04748 0.00000 0.00000 0.00002 0.00002 -1.04745 D24 1.04682 0.00000 -0.00001 0.00000 -0.00001 1.04682 D25 -1.04754 0.00000 -0.00001 0.00003 0.00002 -1.04752 D26 1.04696 0.00000 0.00000 0.00003 0.00002 1.04699 D27 3.14126 0.00000 -0.00001 0.00001 -0.00001 3.14125 D28 1.04698 0.00000 0.00000 0.00001 0.00001 1.04700 D29 -1.04743 0.00000 0.00000 0.00000 -0.00001 -1.04743 D30 3.14140 0.00000 0.00001 0.00001 0.00002 3.14142 D31 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D32 1.04695 0.00000 0.00000 -0.00001 -0.00001 1.04694 D33 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04739 D34 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04742 D35 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D36 1.04699 0.00000 0.00001 0.00001 0.00001 1.04701 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.100193D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410356 0.929442 -1.483132 2 1 0 0.048957 1.961231 -1.491367 3 1 0 1.503617 0.934966 -1.489962 4 1 0 0.051214 0.419133 -2.380851 5 6 0 0.410318 0.929447 1.483050 6 1 0 0.050378 1.961769 1.490517 7 1 0 0.049616 0.419997 2.380617 8 1 0 1.503576 0.933381 1.490822 9 6 0 -2.011501 0.073119 -0.000028 10 1 0 -2.384062 -0.440620 -0.890283 11 1 0 -2.384046 -0.441105 0.889959 12 1 0 -2.384252 1.100903 0.000244 13 6 0 0.410318 -1.639273 0.000090 14 1 0 1.503570 -1.647960 -0.000090 15 1 0 0.050181 -2.161803 0.890355 16 1 0 0.049814 -2.161973 -0.889906 17 15 0 -0.195127 0.073245 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093297 1.780241 0.000000 4 H 1.093297 1.780240 1.780237 0.000000 5 C 2.966183 3.168961 3.167670 3.913964 0.000000 6 H 3.168260 2.981884 3.471237 4.167399 1.093299 7 H 3.913851 4.167453 4.166617 4.761469 1.093285 8 H 3.168525 3.473592 2.980785 4.166973 1.093292 9 C 2.966189 3.167735 3.913916 3.169044 2.966147 10 H 3.168172 3.471278 4.167242 2.981868 3.913867 11 H 3.913904 4.166706 4.761462 4.167577 3.168382 12 H 3.168539 2.980868 4.166987 3.473604 3.168238 13 C 2.966184 3.913905 3.168953 3.167786 2.966057 14 H 3.168207 4.167261 2.981816 3.471345 3.168269 15 H 3.913945 4.761513 4.167537 4.166776 3.168092 16 H 3.168400 4.166841 3.473420 2.980776 3.913791 17 P 1.816386 2.418292 2.418300 2.418389 1.816366 6 7 8 9 10 6 H 0.000000 7 H 1.780264 0.000000 8 H 1.780272 1.780252 0.000000 9 C 3.168607 3.167965 3.913879 0.000000 10 H 4.167275 4.166802 4.761436 1.093290 0.000000 11 H 3.472880 2.980985 4.166996 1.093295 1.780242 12 H 2.981514 3.471818 4.167144 1.093290 1.780262 13 C 3.913877 3.168219 3.167971 2.966057 3.168295 14 H 4.166992 3.472492 2.980963 3.913801 4.166990 15 H 4.167018 2.981036 3.471754 3.168310 3.472561 16 H 4.761477 4.166881 4.166834 3.168050 2.981075 17 P 2.418376 2.418190 2.418280 1.816375 2.418272 11 12 13 14 15 11 H 0.000000 12 H 1.780276 0.000000 13 C 3.167956 3.913845 0.000000 14 H 4.166803 4.761450 1.093287 0.000000 15 H 2.980983 4.167014 1.093302 1.780244 0.000000 16 H 3.471740 4.166942 1.093285 1.780278 1.780262 17 P 2.418267 2.418336 1.816392 2.418288 2.418348 16 17 16 H 0.000000 17 P 2.418278 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807054 0.084816 -0.163626 2 1 0 2.269424 0.123827 0.826302 3 1 0 2.174982 -0.797577 -0.694012 4 1 0 2.088946 0.980328 -0.723888 5 6 0 -0.454348 -1.492529 0.930120 6 1 0 -0.003171 -1.463181 1.925551 7 1 0 -1.541201 -1.550677 1.033278 8 1 0 -0.098440 -2.382288 0.403862 9 6 0 -0.597550 1.469803 0.884213 10 1 0 -0.327674 2.373062 0.330521 11 1 0 -1.685181 1.426462 0.986560 12 1 0 -0.147633 1.514477 1.879633 13 6 0 -0.755206 -0.062086 -1.650734 14 1 0 -0.400271 -0.944457 -2.189915 15 1 0 -1.843596 -0.113540 -1.560901 16 1 0 -0.486555 0.833518 -2.217296 17 15 0 0.000045 0.000001 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091449 3.3090426 3.3089108 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809193896 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.990821 0.060196 -0.051961 0.109319 Ang= 15.54 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012087 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008007 -0.000005353 0.000001112 2 1 0.000000518 0.000007882 0.000001632 3 1 -0.000003155 -0.000002439 0.000000316 4 1 -0.000005146 -0.000002759 0.000008223 5 6 -0.000000408 0.000007332 -0.000001559 6 1 0.000001297 -0.000007296 -0.000002834 7 1 0.000001607 0.000000053 0.000009074 8 1 -0.000000366 0.000000921 -0.000001536 9 6 0.000005242 -0.000003134 0.000001124 10 1 -0.000005994 0.000002787 -0.000001617 11 1 -0.000000991 0.000003958 -0.000001939 12 1 -0.000002457 0.000000389 -0.000000194 13 6 -0.000002652 0.000007417 0.000006295 14 1 0.000004077 -0.000008300 -0.000005504 15 1 0.000003964 0.000008218 -0.000003202 16 1 0.000000275 -0.000003037 -0.000001930 17 15 -0.000003816 -0.000006638 -0.000007460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009074 RMS 0.000004503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012328 RMS 0.000003971 Search for a local minimum. Step number 13 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 13 DE= -4.71D-06 DEPred=-2.10D-09 R= 2.24D+03 TightC=F SS= 1.41D+00 RLast= 2.72D-04 DXNew= 7.1352D-01 8.1564D-04 Trust test= 2.24D+03 RLast= 2.72D-04 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01563 0.05576 0.05836 0.05934 0.08975 Eigenvalues --- 0.09095 0.09111 0.09114 0.09114 0.09115 Eigenvalues --- 0.09212 0.09359 0.09773 0.10088 0.10836 Eigenvalues --- 0.12363 0.15535 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16228 0.16557 0.18831 Eigenvalues --- 0.23069 0.24335 0.25784 0.26066 0.33087 Eigenvalues --- 0.36508 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37680 0.39018 0.44886 Eigenvalues --- 0.48132 0.59347 0.90447 0.95787 1.50369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.63130 -0.18444 0.15977 0.64786 -0.25449 Iteration 1 RMS(Cart)= 0.00003608 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 2.06600 0.00001 0.00001 0.00001 0.00001 2.06602 R2 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06603 R3 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R4 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43246 R5 2.06604 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R6 2.06601 0.00001 0.00001 0.00001 0.00001 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43244 0.00000 0.00001 -0.00001 0.00000 3.43243 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R14 2.06604 -0.00001 0.00000 -0.00001 -0.00001 2.06603 R15 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R16 3.43248 0.00000 0.00000 0.00000 0.00000 3.43248 A1 1.90259 0.00000 0.00002 -0.00001 0.00000 1.90259 A2 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A3 1.91858 0.00000 0.00002 0.00001 0.00003 1.91861 A4 1.90256 0.00001 0.00001 0.00001 0.00002 1.90258 A5 1.91858 0.00000 -0.00001 0.00000 0.00000 1.91858 A6 1.91870 -0.00001 -0.00005 -0.00001 -0.00006 1.91864 A7 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A8 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90261 A9 1.91870 -0.00001 -0.00005 0.00001 -0.00004 1.91866 A10 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A11 1.91847 0.00001 0.00006 -0.00001 0.00006 1.91853 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91859 A13 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A14 1.90262 -0.00001 -0.00001 -0.00001 -0.00002 1.90260 A15 1.91856 0.00001 0.00002 0.00000 0.00002 1.91858 A16 1.90263 0.00000 -0.00001 -0.00001 -0.00001 1.90262 A17 1.91855 0.00000 -0.00001 0.00002 0.00001 1.91856 A18 1.91865 0.00000 0.00000 0.00001 0.00001 1.91866 A19 1.90258 0.00000 0.00002 -0.00002 0.00000 1.90258 A20 1.90266 -0.00001 -0.00003 -0.00001 -0.00003 1.90262 A21 1.91857 0.00001 0.00001 0.00003 0.00003 1.91860 A22 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90260 A23 1.91863 -0.00001 -0.00002 0.00000 -0.00002 1.91862 A24 1.91856 0.00000 0.00003 -0.00001 0.00002 1.91858 A25 1.91068 0.00000 -0.00002 0.00001 -0.00002 1.91067 A26 1.91068 0.00000 0.00000 -0.00001 0.00000 1.91068 A27 1.91066 0.00000 -0.00004 0.00001 -0.00003 1.91064 A28 1.91066 0.00000 0.00000 0.00001 0.00001 1.91066 A29 1.91056 0.00000 0.00003 -0.00001 0.00002 1.91058 A30 1.91055 0.00000 0.00002 -0.00001 0.00002 1.91057 D1 -1.04852 0.00000 -0.00009 0.00006 -0.00003 -1.04856 D2 1.04596 0.00000 -0.00011 0.00007 -0.00004 1.04593 D3 3.14031 0.00000 -0.00010 0.00006 -0.00004 3.14027 D4 1.04584 0.00000 -0.00007 0.00005 -0.00002 1.04582 D5 3.14032 0.00000 -0.00008 0.00006 -0.00002 3.14030 D6 -1.04852 0.00000 -0.00007 0.00005 -0.00002 -1.04854 D7 3.14023 0.00000 -0.00009 0.00006 -0.00003 3.14020 D8 -1.04847 0.00000 -0.00010 0.00007 -0.00003 -1.04850 D9 1.04588 0.00000 -0.00009 0.00006 -0.00003 1.04585 D10 1.04685 0.00000 0.00000 0.00000 0.00000 1.04685 D11 -1.04765 0.00000 0.00000 0.00000 0.00001 -1.04765 D12 3.14127 0.00000 -0.00004 0.00001 -0.00003 3.14124 D13 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D14 1.04675 0.00000 0.00001 0.00000 0.00001 1.04676 D15 -1.04752 0.00000 -0.00004 0.00001 -0.00003 -1.04755 D16 -1.04762 0.00000 0.00004 -0.00001 0.00003 -1.04760 D17 3.14106 0.00000 0.00005 -0.00001 0.00003 3.14110 D18 1.04680 0.00000 0.00000 0.00000 0.00000 1.04679 D19 1.04691 0.00000 -0.00002 0.00000 -0.00002 1.04689 D20 3.14141 0.00000 -0.00005 0.00001 -0.00003 3.14138 D21 -1.04751 0.00000 0.00001 0.00000 0.00000 -1.04750 D22 3.14123 0.00000 -0.00001 0.00000 0.00000 3.14123 D23 -1.04745 0.00000 -0.00003 0.00001 -0.00002 -1.04747 D24 1.04682 0.00000 0.00002 0.00000 0.00002 1.04684 D25 -1.04752 0.00000 -0.00002 0.00001 -0.00001 -1.04753 D26 1.04699 0.00000 -0.00005 0.00002 -0.00003 1.04696 D27 3.14125 0.00000 0.00001 0.00001 0.00001 3.14127 D28 1.04700 0.00000 -0.00003 0.00000 -0.00003 1.04697 D29 -1.04743 0.00000 0.00000 -0.00001 -0.00001 -1.04744 D30 3.14142 0.00000 -0.00003 -0.00001 -0.00004 3.14138 D31 3.14137 0.00000 -0.00001 -0.00001 -0.00002 3.14135 D32 1.04694 0.00000 0.00002 -0.00002 0.00000 1.04694 D33 -1.04739 0.00000 -0.00001 -0.00001 -0.00003 -1.04742 D34 -1.04742 0.00000 -0.00001 -0.00001 -0.00002 -1.04744 D35 3.14134 0.00000 0.00001 -0.00002 0.00000 3.14134 D36 1.04701 0.00000 -0.00002 -0.00001 -0.00003 1.04697 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.367505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410363 0.929435 -1.483105 2 1 0 0.048951 1.961226 -1.491383 3 1 0 1.503622 0.934968 -1.489912 4 1 0 0.051224 0.419072 -2.380788 5 6 0 0.410316 0.929450 1.483057 6 1 0 0.050362 1.961761 1.490476 7 1 0 0.049639 0.420048 2.380668 8 1 0 1.503573 0.933406 1.490818 9 6 0 -2.011506 0.073124 -0.000028 10 1 0 -2.384084 -0.440589 -0.890294 11 1 0 -2.384069 -0.441103 0.889947 12 1 0 -2.384260 1.100907 0.000256 13 6 0 0.410326 -1.639272 0.000062 14 1 0 1.503582 -1.647987 -0.000147 15 1 0 0.050203 -2.161804 0.890325 16 1 0 0.049818 -2.161981 -0.889932 17 15 0 -0.195133 0.073238 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093294 1.780246 0.000000 4 H 1.093292 1.780249 1.780244 0.000000 5 C 2.966161 3.168981 3.167632 3.913915 0.000000 6 H 3.168198 2.981859 3.471164 4.167322 1.093292 7 H 3.913864 4.167495 4.166605 4.761456 1.093290 8 H 3.168492 3.473595 2.980730 4.166916 1.093292 9 C 2.966182 3.167736 3.913905 3.168998 2.966152 10 H 3.168174 3.471266 4.167248 2.981831 3.913882 11 H 3.913898 4.166714 4.761453 4.167524 3.168404 12 H 3.168546 2.980881 4.166985 3.473594 3.168241 13 C 2.966149 3.913898 3.168917 3.167678 2.966076 14 H 3.168185 4.167273 2.981788 3.471244 3.168329 15 H 3.913903 4.761503 4.167487 4.166665 3.168101 16 H 3.168391 4.166844 3.473416 2.980687 3.913819 17 P 1.816381 2.418314 2.418289 2.418336 1.816366 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780263 1.780251 0.000000 9 C 3.168573 3.168026 3.913884 0.000000 10 H 4.167239 4.166881 4.761453 1.093292 0.000000 11 H 3.472873 2.981068 4.167023 1.093293 1.780241 12 H 2.981478 3.471858 4.167143 1.093291 1.780250 13 C 3.913866 3.168308 3.167999 2.966070 3.168328 14 H 4.167024 3.472607 2.981035 3.913830 4.167028 15 H 4.167010 2.981121 3.471772 3.168324 3.472598 16 H 4.761469 4.166977 4.166869 3.168072 2.981119 17 P 2.418339 2.418236 2.418282 1.816373 2.418287 11 12 13 14 15 11 H 0.000000 12 H 1.780265 0.000000 13 C 3.167988 3.913860 0.000000 14 H 4.166854 4.761485 1.093291 0.000000 15 H 2.981022 4.167027 1.093295 1.780240 0.000000 16 H 3.471771 4.166967 1.093289 1.780263 1.780256 17 P 2.418270 2.418343 1.816390 2.418315 2.418329 16 17 16 H 0.000000 17 P 2.418295 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750379 0.482787 -0.049326 2 1 0 2.137749 0.584375 0.967977 3 1 0 2.331868 -0.277572 -0.577545 4 1 0 1.858815 1.438648 -0.568805 5 6 0 -0.165538 -1.589632 0.863063 6 1 0 0.212746 -1.500111 1.884912 7 1 0 -1.216992 -1.887211 0.897327 8 1 0 0.405667 -2.359930 0.338035 9 6 0 -0.953733 1.269819 0.881583 10 1 0 -0.859001 2.230401 0.368167 11 1 0 -2.009170 0.986619 0.915319 12 1 0 -0.580071 1.373962 1.903746 13 6 0 -0.631139 -0.162980 -1.695352 14 1 0 -0.061808 -0.925781 -2.233201 15 1 0 -1.684831 -0.453814 -1.674362 16 1 0 -0.535231 0.790343 -2.221905 17 15 0 0.000029 0.000007 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091124 3.3090549 3.3089466 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811007577 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.993351 -0.015699 0.029413 -0.110191 Ang= -13.22 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012884 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002482 -0.000006376 0.000002884 2 1 0.000001649 0.000002539 -0.000002800 3 1 0.000000519 -0.000001308 -0.000002565 4 1 -0.000003391 -0.000000981 0.000005278 5 6 -0.000004124 -0.000007151 -0.000004581 6 1 0.000001242 -0.000002226 0.000000697 7 1 0.000002120 0.000007064 0.000004477 8 1 -0.000002056 0.000000042 -0.000000422 9 6 -0.000000997 -0.000001102 -0.000001392 10 1 0.000001028 0.000001170 -0.000000872 11 1 -0.000000567 0.000002648 -0.000000357 12 1 0.000001822 0.000000175 -0.000000320 13 6 -0.000000860 -0.000001725 -0.000000365 14 1 0.000000777 0.000000088 -0.000000829 15 1 -0.000003040 -0.000000689 -0.000005520 16 1 0.000001245 -0.000006831 -0.000000500 17 15 0.000002151 0.000014664 0.000007187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014664 RMS 0.000003650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012335 RMS 0.000003118 Search for a local minimum. Step number 14 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 13 14 DE= -7.97D-07 DEPred=-3.37D-10 R= 2.37D+03 Trust test= 2.37D+03 RLast= 1.91D-04 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00876 0.03519 0.05576 0.05958 0.06529 Eigenvalues --- 0.09057 0.09108 0.09111 0.09114 0.09115 Eigenvalues --- 0.09193 0.09435 0.09499 0.10136 0.11347 Eigenvalues --- 0.11616 0.13410 0.15761 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16237 0.16485 0.21369 Eigenvalues --- 0.23204 0.24028 0.26463 0.26758 0.33912 Eigenvalues --- 0.36581 0.36888 0.37196 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37731 0.39807 0.45083 Eigenvalues --- 0.49491 0.64199 0.88322 1.10739 1.72105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.47779 0.04897 -0.08965 0.04253 0.52036 Iteration 1 RMS(Cart)= 0.00003997 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 0.00001 0.00001 2.06603 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R4 3.43246 0.00000 0.00000 -0.00001 -0.00001 3.43245 R5 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R6 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R8 3.43243 0.00000 0.00001 -0.00002 -0.00001 3.43243 R9 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 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 0.00000 -0.00001 0.00000 3.43244 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R14 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06601 R15 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R16 3.43248 0.00001 0.00000 0.00001 0.00000 3.43248 A1 1.90259 0.00000 0.00002 -0.00002 -0.00001 1.90258 A2 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A3 1.91861 0.00001 0.00001 0.00002 0.00003 1.91864 A4 1.90258 0.00000 0.00001 0.00001 0.00001 1.90260 A5 1.91858 0.00000 0.00000 0.00003 0.00003 1.91860 A6 1.91864 -0.00001 -0.00003 -0.00003 -0.00006 1.91857 A7 1.90261 -0.00001 0.00000 -0.00003 -0.00003 1.90258 A8 1.90261 0.00000 -0.00001 0.00001 -0.00001 1.90261 A9 1.91866 0.00000 -0.00004 0.00003 -0.00001 1.91865 A10 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A11 1.91853 0.00001 0.00005 0.00003 0.00008 1.91861 A12 1.91859 0.00000 0.00001 -0.00002 -0.00001 1.91858 A13 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A14 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90258 A15 1.91858 0.00000 0.00001 0.00001 0.00001 1.91860 A16 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A17 1.91856 0.00000 -0.00001 0.00003 0.00002 1.91858 A18 1.91866 0.00000 0.00000 0.00000 0.00000 1.91865 A19 1.90258 0.00000 0.00002 -0.00002 0.00000 1.90258 A20 1.90262 0.00000 -0.00002 -0.00002 -0.00003 1.90259 A21 1.91860 0.00000 -0.00001 0.00003 0.00002 1.91862 A22 1.90260 -0.00001 -0.00001 -0.00001 -0.00002 1.90258 A23 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91861 A24 1.91858 0.00001 0.00002 0.00002 0.00004 1.91862 A25 1.91067 0.00000 -0.00002 0.00003 0.00001 1.91068 A26 1.91068 0.00000 0.00000 -0.00002 -0.00001 1.91067 A27 1.91064 0.00000 -0.00003 0.00000 -0.00003 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91067 A29 1.91058 0.00000 0.00003 -0.00001 0.00002 1.91060 A30 1.91057 0.00000 0.00002 -0.00001 0.00001 1.91058 D1 -1.04856 0.00000 -0.00010 0.00014 0.00004 -1.04852 D2 1.04593 0.00000 -0.00012 0.00016 0.00004 1.04597 D3 3.14027 0.00000 -0.00011 0.00013 0.00003 3.14030 D4 1.04582 0.00000 -0.00008 0.00014 0.00006 1.04588 D5 3.14030 0.00000 -0.00009 0.00016 0.00006 3.14037 D6 -1.04854 0.00000 -0.00008 0.00014 0.00005 -1.04848 D7 3.14020 0.00000 -0.00009 0.00015 0.00006 3.14026 D8 -1.04850 0.00000 -0.00011 0.00017 0.00006 -1.04844 D9 1.04585 0.00000 -0.00010 0.00014 0.00005 1.04589 D10 1.04685 0.00000 -0.00001 0.00001 0.00000 1.04685 D11 -1.04765 0.00000 0.00000 0.00000 0.00001 -1.04764 D12 3.14124 0.00000 -0.00004 0.00002 -0.00002 3.14122 D13 3.14125 0.00000 -0.00001 0.00001 0.00000 3.14125 D14 1.04676 0.00000 0.00000 0.00001 0.00001 1.04677 D15 -1.04755 0.00000 -0.00004 0.00002 -0.00002 -1.04756 D16 -1.04760 0.00000 0.00003 -0.00001 0.00002 -1.04757 D17 3.14110 0.00000 0.00004 -0.00001 0.00003 3.14112 D18 1.04679 0.00000 0.00000 0.00001 0.00000 1.04680 D19 1.04689 0.00000 -0.00002 0.00000 -0.00002 1.04687 D20 3.14138 0.00000 -0.00004 0.00003 -0.00001 3.14136 D21 -1.04750 0.00000 0.00001 0.00001 0.00002 -1.04748 D22 3.14123 0.00000 0.00000 0.00000 0.00000 3.14122 D23 -1.04747 0.00000 -0.00003 0.00004 0.00000 -1.04747 D24 1.04684 0.00000 0.00002 0.00001 0.00003 1.04687 D25 -1.04753 0.00000 -0.00002 0.00001 -0.00001 -1.04754 D26 1.04696 0.00000 -0.00005 0.00004 0.00000 1.04696 D27 3.14127 0.00000 0.00000 0.00002 0.00003 3.14130 D28 1.04697 0.00000 -0.00002 0.00003 0.00001 1.04698 D29 -1.04744 0.00000 0.00001 -0.00001 0.00000 -1.04744 D30 3.14138 0.00000 -0.00002 0.00000 -0.00002 3.14137 D31 3.14135 0.00000 0.00000 0.00002 0.00002 3.14136 D32 1.04694 0.00000 0.00002 -0.00001 0.00001 1.04695 D33 -1.04742 0.00000 -0.00001 0.00000 -0.00001 -1.04743 D34 -1.04744 0.00000 -0.00001 0.00002 0.00001 -1.04743 D35 3.14134 0.00000 0.00002 -0.00002 0.00000 3.14134 D36 1.04697 0.00000 -0.00001 -0.00001 -0.00002 1.04696 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.424812D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410362 0.929423 -1.483088 2 1 0 0.048992 1.961236 -1.491383 3 1 0 1.503619 0.934918 -1.489952 4 1 0 0.051146 0.419041 -2.380725 5 6 0 0.410301 0.929451 1.483078 6 1 0 0.050341 1.961754 1.490484 7 1 0 0.049659 0.420101 2.380737 8 1 0 1.503555 0.933424 1.490829 9 6 0 -2.011503 0.073130 -0.000036 10 1 0 -2.384084 -0.440571 -0.890310 11 1 0 -2.384098 -0.441087 0.889928 12 1 0 -2.384249 1.100915 0.000244 13 6 0 0.410342 -1.639267 0.000039 14 1 0 1.503602 -1.647995 -0.000173 15 1 0 0.050220 -2.161813 0.890284 16 1 0 0.049857 -2.162001 -0.889955 17 15 0 -0.195132 0.073240 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093287 1.780253 1.780248 0.000000 5 C 2.966167 3.168998 3.167694 3.913883 0.000000 6 H 3.168195 2.981868 3.471227 4.167280 1.093287 7 H 3.913907 4.167543 4.166687 4.761462 1.093294 8 H 3.168481 3.473578 2.980782 4.166895 1.093289 9 C 2.966161 3.167759 3.913900 3.168888 2.966150 10 H 3.168153 3.471286 4.167226 2.981713 3.913887 11 H 3.913887 4.166741 4.761467 4.167421 3.168417 12 H 3.168522 2.980900 4.166984 3.473487 3.168234 13 C 2.966115 3.913891 3.168874 3.167600 2.966094 14 H 3.168169 4.167271 2.981758 3.471209 3.168369 15 H 3.913865 4.761499 4.167450 4.166570 3.168118 16 H 3.168386 4.166869 3.473374 2.980632 3.913857 17 P 1.816374 2.418335 2.418304 2.418278 1.816363 6 7 8 9 10 6 H 0.000000 7 H 1.780237 0.000000 8 H 1.780251 1.780239 0.000000 9 C 3.168557 3.168100 3.913875 0.000000 10 H 4.167226 4.166967 4.761452 1.093294 0.000000 11 H 3.472867 2.981163 4.167038 1.093290 1.780238 12 H 2.981458 3.471911 4.167123 1.093290 1.780243 13 C 3.913870 3.168408 3.168014 2.966081 3.168345 14 H 4.167051 3.472708 2.981075 3.913851 4.167051 15 H 4.167018 2.981230 3.471791 3.168334 3.472611 16 H 4.761496 4.167094 4.166896 3.168118 2.981173 17 P 2.418325 2.418297 2.418271 1.816371 2.418297 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.168033 3.913865 0.000000 14 H 4.166907 4.761501 1.093295 0.000000 15 H 2.981074 4.167038 1.093287 1.780236 0.000000 16 H 3.471839 4.167007 1.093293 1.780249 1.780239 17 P 2.418281 2.418337 1.816392 2.418335 2.418319 16 17 16 H 0.000000 17 P 2.418333 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762660 -0.313977 0.306162 2 1 0 1.940106 -0.427822 1.378938 3 1 0 2.072405 -1.229353 -0.205145 4 1 0 2.360323 0.522013 -0.066929 5 6 0 -0.980771 -1.396503 0.622180 6 1 0 -0.817330 -1.517459 1.696393 7 1 0 -2.043709 -1.214970 0.441906 8 1 0 -0.684943 -2.316591 0.111100 9 6 0 -0.501672 1.521328 0.856221 10 1 0 0.084623 2.367174 0.487310 11 1 0 -1.562067 1.717660 0.676500 12 1 0 -0.336352 1.415519 1.931747 13 6 0 -0.280227 0.189167 -1.784603 14 1 0 0.019650 -0.722856 -2.307653 15 1 0 -1.339612 0.378337 -1.977464 16 1 0 0.306791 1.028453 -2.167094 17 15 0 0.000011 -0.000013 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090817 3.3090629 3.3089713 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811365824 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.970516 -0.041354 0.096224 0.217093 Ang= -27.90 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011195 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000182 0.000008232 0.000000599 2 1 -0.000000094 -0.000002106 0.000000490 3 1 -0.000001230 -0.000004245 0.000000746 4 1 -0.000001667 0.000001096 -0.000005202 5 6 -0.000000808 -0.000000960 0.000005494 6 1 -0.000001912 0.000002425 -0.000000957 7 1 -0.000000245 -0.000001068 -0.000001747 8 1 0.000001473 0.000001559 -0.000000538 9 6 -0.000004299 -0.000000729 -0.000005045 10 1 0.000003856 -0.000000698 0.000000958 11 1 -0.000001317 0.000002481 0.000001741 12 1 0.000004282 0.000001797 0.000001264 13 6 0.000004774 -0.000000440 0.000000591 14 1 -0.000001852 0.000001605 -0.000001119 15 1 -0.000000002 0.000000667 0.000003064 16 1 -0.000000735 0.000003186 -0.000001473 17 15 -0.000000042 -0.000012803 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012803 RMS 0.000003095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006911 RMS 0.000002264 Search for a local minimum. Step number 15 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 13 14 15 DE= 1.69D-06 DEPred=-3.42D-09 R=-4.93D+02 Trust test=-4.93D+02 RLast= 2.26D-04 DXMaxT set to 2.12D-01 ITU= -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00699 0.05614 0.05939 0.06365 0.08676 Eigenvalues --- 0.09071 0.09109 0.09111 0.09114 0.09163 Eigenvalues --- 0.09245 0.09431 0.09561 0.09829 0.11133 Eigenvalues --- 0.12430 0.15465 0.15886 0.15993 0.16000 Eigenvalues --- 0.16000 0.16146 0.16365 0.19942 0.22444 Eigenvalues --- 0.23766 0.24713 0.27684 0.30876 0.33240 Eigenvalues --- 0.36464 0.37181 0.37224 0.37230 0.37230 Eigenvalues --- 0.37231 0.37583 0.38967 0.40881 0.46364 Eigenvalues --- 0.55706 0.62984 0.93286 1.05865 1.71678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18270 0.16852 0.14458 -0.52734 0.03154 Iteration 1 RMS(Cart)= 0.00006706 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 0.00001 0.00000 0.00001 2.06603 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06601 0.00000 0.00000 0.00000 -0.00001 2.06601 R6 2.06603 0.00000 0.00001 0.00000 0.00001 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43243 0.00000 0.00000 -0.00001 -0.00001 3.43242 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06601 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06601 0.00000 -0.00001 0.00000 -0.00001 2.06600 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43248 0.00000 0.00000 0.00001 0.00001 3.43249 A1 1.90258 0.00000 -0.00001 0.00001 0.00000 1.90259 A2 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A3 1.91864 0.00000 0.00000 0.00004 0.00004 1.91868 A4 1.90260 0.00000 0.00001 0.00001 0.00001 1.90261 A5 1.91860 0.00000 0.00001 -0.00003 -0.00001 1.91859 A6 1.91857 0.00000 -0.00002 -0.00001 -0.00002 1.91855 A7 1.90258 0.00000 0.00000 -0.00001 -0.00002 1.90256 A8 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A9 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A10 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A11 1.91861 0.00000 0.00001 0.00002 0.00004 1.91864 A12 1.91858 0.00000 0.00000 -0.00002 -0.00002 1.91856 A13 1.90258 0.00000 0.00000 0.00001 0.00000 1.90258 A14 1.90258 0.00000 -0.00001 0.00002 0.00001 1.90259 A15 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91860 A16 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A17 1.91858 0.00000 0.00001 0.00002 0.00003 1.91861 A18 1.91865 -0.00001 0.00000 -0.00004 -0.00005 1.91861 A19 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A20 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90257 A21 1.91862 0.00000 0.00002 0.00001 0.00003 1.91865 A22 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A23 1.91861 0.00000 0.00000 0.00000 -0.00001 1.91860 A24 1.91862 0.00000 0.00000 -0.00002 -0.00001 1.91861 A25 1.91068 0.00000 0.00000 0.00004 0.00004 1.91072 A26 1.91067 0.00000 -0.00001 -0.00002 -0.00003 1.91064 A27 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A28 1.91067 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A30 1.91058 0.00000 0.00001 0.00001 0.00001 1.91059 D1 -1.04852 0.00000 0.00004 0.00011 0.00015 -1.04837 D2 1.04597 0.00000 0.00003 0.00012 0.00015 1.04612 D3 3.14030 0.00000 0.00003 0.00010 0.00014 3.14044 D4 1.04588 0.00000 0.00004 0.00013 0.00017 1.04605 D5 3.14037 0.00000 0.00003 0.00014 0.00017 3.14054 D6 -1.04848 0.00000 0.00004 0.00012 0.00016 -1.04833 D7 3.14026 0.00000 0.00004 0.00012 0.00016 3.14042 D8 -1.04844 0.00000 0.00004 0.00012 0.00016 -1.04828 D9 1.04589 0.00000 0.00004 0.00011 0.00015 1.04604 D10 1.04685 0.00000 0.00000 0.00001 0.00001 1.04686 D11 -1.04764 0.00000 0.00001 0.00002 0.00003 -1.04761 D12 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D13 3.14125 0.00000 0.00000 0.00001 0.00001 3.14127 D14 1.04677 0.00000 0.00001 0.00002 0.00003 1.04680 D15 -1.04756 0.00000 0.00000 0.00002 0.00002 -1.04754 D16 -1.04757 0.00000 0.00000 0.00001 0.00001 -1.04756 D17 3.14112 0.00000 0.00001 0.00002 0.00003 3.14115 D18 1.04680 0.00000 0.00000 0.00002 0.00002 1.04682 D19 1.04687 0.00000 0.00000 -0.00001 -0.00002 1.04685 D20 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D21 -1.04748 0.00000 0.00000 0.00001 0.00001 -1.04747 D22 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D23 -1.04747 0.00000 0.00000 0.00003 0.00004 -1.04744 D24 1.04687 0.00000 0.00001 0.00003 0.00004 1.04691 D25 -1.04754 0.00000 0.00000 0.00000 0.00000 -1.04753 D26 1.04696 0.00000 0.00000 0.00003 0.00003 1.04699 D27 3.14130 0.00000 0.00001 0.00002 0.00003 3.14133 D28 1.04698 0.00000 0.00000 0.00001 0.00001 1.04698 D29 -1.04744 0.00000 0.00000 -0.00003 -0.00003 -1.04747 D30 3.14137 0.00000 -0.00001 -0.00003 -0.00003 3.14133 D31 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D32 1.04695 0.00000 0.00000 -0.00002 -0.00003 1.04692 D33 -1.04743 0.00000 -0.00001 -0.00002 -0.00003 -1.04746 D34 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04742 D35 3.14134 0.00000 0.00000 -0.00002 -0.00003 3.14131 D36 1.04696 0.00000 -0.00001 -0.00002 -0.00003 1.04693 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.142602D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410339 0.929413 -1.483094 2 1 0 0.049093 1.961273 -1.491361 3 1 0 1.503593 0.934770 -1.490045 4 1 0 0.050976 0.419085 -2.380701 5 6 0 0.410274 0.929446 1.483107 6 1 0 0.050285 1.961735 1.490531 7 1 0 0.049661 0.420094 2.380780 8 1 0 1.503525 0.933441 1.490848 9 6 0 -2.011492 0.073132 -0.000052 10 1 0 -2.384059 -0.440572 -0.890331 11 1 0 -2.384133 -0.441054 0.889907 12 1 0 -2.384194 1.100932 0.000200 13 6 0 0.410380 -1.639257 0.000046 14 1 0 1.503640 -1.648001 -0.000183 15 1 0 0.050274 -2.161801 0.890290 16 1 0 0.049889 -2.161984 -0.889952 17 15 0 -0.195122 0.073246 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093290 1.780248 0.000000 4 H 1.093286 1.780245 1.780252 0.000000 5 C 2.966201 3.169003 3.167808 3.913895 0.000000 6 H 3.168245 2.981893 3.471397 4.167278 1.093283 7 H 3.913952 4.167579 4.166785 4.761481 1.093297 8 H 3.168502 3.473526 2.980893 4.166936 1.093286 9 C 2.966125 3.167821 3.913863 3.168745 2.966140 10 H 3.168104 3.471358 4.167141 2.981544 3.913880 11 H 3.913871 4.166798 4.761458 4.167310 3.168417 12 H 3.168437 2.980911 4.166933 3.473278 3.168196 13 C 2.966104 3.913904 3.168770 3.167633 2.966092 14 H 3.168185 4.167275 2.981676 3.471303 3.168411 15 H 3.913849 4.761514 4.167360 4.166577 3.168097 16 H 3.168356 4.166887 3.473219 2.980646 3.913850 17 P 1.816372 2.418363 2.418290 2.418256 1.816358 6 7 8 9 10 6 H 0.000000 7 H 1.780225 0.000000 8 H 1.780251 1.780232 0.000000 9 C 3.168530 3.168137 3.913855 0.000000 10 H 4.167207 4.167002 4.761432 1.093295 0.000000 11 H 3.472828 2.981213 4.167044 1.093287 1.780238 12 H 2.981401 3.471937 4.167066 1.093288 1.780248 13 C 3.913867 3.168428 3.168001 2.966099 3.168360 14 H 4.167092 3.472759 2.981110 3.913880 4.167067 15 H 4.166994 2.981232 3.471763 3.168362 3.472639 16 H 4.761487 4.167111 4.166884 3.168116 2.981168 17 P 2.418319 2.418322 2.418250 1.816370 2.418297 11 12 13 14 15 11 H 0.000000 12 H 1.780252 0.000000 13 C 3.168099 3.913857 0.000000 14 H 4.166985 4.761500 1.093295 0.000000 15 H 2.981159 4.167052 1.093282 1.780227 0.000000 16 H 3.471882 4.166983 1.093295 1.780241 1.780243 17 P 2.418303 2.418300 1.816397 2.418364 2.418316 16 17 16 H 0.000000 17 P 2.418329 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390382 -0.809496 0.843105 2 1 0 1.497270 -0.408716 1.854664 3 1 0 1.213304 -1.886648 0.903684 4 1 0 2.316328 -0.631355 0.289784 5 6 0 -1.531407 -0.305197 0.927853 6 1 0 -1.440171 0.097032 1.940352 7 1 0 -2.373621 0.179404 0.426719 8 1 0 -1.723006 -1.379910 0.987493 9 6 0 0.305958 1.788042 -0.092160 10 1 0 1.226786 1.980274 -0.649311 11 1 0 -0.526810 2.282954 -0.598950 12 1 0 0.406235 2.201364 0.915009 13 6 0 -0.164925 -0.673345 -1.678850 14 1 0 -0.349143 -1.749996 -1.632154 15 1 0 -1.000392 -0.191102 -2.193340 16 1 0 0.753260 -0.493360 -2.244388 17 15 0 -0.000006 0.000003 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091208 3.3090252 3.3089754 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812329049 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.931575 0.263130 0.064888 0.242321 Ang= 42.64 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010678 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000747 0.000010609 0.000003580 2 1 0.000002443 -0.000003815 0.000005083 3 1 0.000000732 -0.000003423 -0.000001723 4 1 -0.000001975 -0.000000195 -0.000003987 5 6 0.000000591 -0.000001474 0.000008634 6 1 -0.000001269 0.000005640 -0.000003741 7 1 -0.000001098 -0.000005038 -0.000006110 8 1 0.000004746 0.000006041 0.000001332 9 6 0.000000843 -0.000006219 -0.000008880 10 1 0.000006359 0.000000443 0.000002119 11 1 -0.000000532 -0.000000283 0.000003076 12 1 -0.000002783 0.000003590 0.000002169 13 6 0.000008271 -0.000001155 -0.000009421 14 1 -0.000003313 0.000004924 -0.000002351 15 1 -0.000005597 -0.000000481 0.000005054 16 1 0.000002155 -0.000002779 0.000000472 17 15 -0.000010318 -0.000006385 0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010609 RMS 0.000004630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009504 RMS 0.000003232 Search for a local minimum. Step number 16 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 13 14 15 16 DE= 5.17D-07 DEPred=-1.14D-09 R=-4.53D+02 Trust test=-4.53D+02 RLast= 4.97D-04 DXMaxT set to 1.06D-01 ITU= -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.05619 0.06007 0.06285 0.08886 Eigenvalues --- 0.09097 0.09111 0.09114 0.09166 0.09211 Eigenvalues --- 0.09269 0.09454 0.09661 0.10624 0.11444 Eigenvalues --- 0.13252 0.15621 0.15938 0.15998 0.16000 Eigenvalues --- 0.16115 0.16328 0.20676 0.23511 0.24003 Eigenvalues --- 0.24080 0.27825 0.30121 0.33905 0.36112 Eigenvalues --- 0.36701 0.37194 0.37228 0.37230 0.37232 Eigenvalues --- 0.37551 0.39089 0.41509 0.46708 0.52425 Eigenvalues --- 0.61541 0.85826 0.95997 1.12975 1.70681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.15680601D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80016 0.91039 0.20234 0.08110 -0.99399 Iteration 1 RMS(Cart)= 0.00010540 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 0.00002 -0.00001 0.00001 2.06605 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R3 2.06601 0.00000 -0.00001 0.00000 -0.00001 2.06600 R4 3.43245 0.00000 -0.00001 0.00000 -0.00001 3.43243 R5 2.06601 0.00001 -0.00001 0.00000 -0.00002 2.06599 R6 2.06603 0.00000 0.00001 0.00000 0.00001 2.06604 R7 2.06601 0.00001 -0.00001 0.00000 -0.00001 2.06601 R8 3.43242 0.00000 -0.00001 0.00000 -0.00001 3.43240 R9 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R10 2.06601 0.00000 -0.00001 0.00000 -0.00001 2.06600 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R14 2.06600 0.00001 -0.00002 0.00000 -0.00002 2.06598 R15 2.06603 0.00000 0.00001 0.00000 0.00001 2.06604 R16 3.43249 0.00000 -0.00001 0.00003 0.00002 3.43251 A1 1.90259 0.00000 -0.00002 0.00002 0.00000 1.90259 A2 1.90259 0.00000 0.00002 -0.00002 0.00000 1.90258 A3 1.91868 0.00000 0.00001 0.00005 0.00006 1.91874 A4 1.90261 0.00000 0.00002 0.00001 0.00003 1.90263 A5 1.91859 0.00000 0.00004 -0.00004 0.00000 1.91859 A6 1.91855 0.00000 -0.00006 -0.00001 -0.00008 1.91847 A7 1.90256 0.00001 -0.00002 0.00000 -0.00002 1.90254 A8 1.90262 0.00000 -0.00001 0.00002 0.00001 1.90262 A9 1.91865 0.00000 -0.00001 -0.00001 -0.00002 1.91864 A10 1.90257 0.00000 -0.00002 0.00000 -0.00002 1.90255 A11 1.91864 -0.00001 0.00005 0.00001 0.00007 1.91871 A12 1.91856 0.00001 0.00000 -0.00002 -0.00002 1.91854 A13 1.90258 0.00000 -0.00001 0.00002 0.00000 1.90258 A14 1.90259 0.00000 -0.00003 0.00003 0.00000 1.90259 A15 1.91860 -0.00001 0.00003 -0.00003 0.00000 1.91860 A16 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90260 A17 1.91861 0.00000 0.00002 0.00003 0.00005 1.91866 A18 1.91861 0.00000 0.00001 -0.00005 -0.00004 1.91857 A19 1.90257 0.00001 -0.00002 0.00001 0.00000 1.90256 A20 1.90257 0.00000 -0.00004 0.00000 -0.00004 1.90253 A21 1.91865 -0.00001 0.00005 0.00000 0.00005 1.91871 A22 1.90259 0.00000 -0.00001 0.00002 0.00000 1.90260 A23 1.91860 -0.00001 -0.00001 -0.00002 -0.00003 1.91857 A24 1.91861 0.00001 0.00003 -0.00001 0.00002 1.91863 A25 1.91072 0.00000 0.00000 0.00005 0.00004 1.91076 A26 1.91064 0.00000 -0.00001 -0.00002 -0.00004 1.91060 A27 1.91060 0.00000 -0.00001 -0.00002 -0.00003 1.91056 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91067 A29 1.91060 0.00000 0.00001 0.00000 0.00001 1.91061 A30 1.91059 0.00000 0.00001 0.00000 0.00001 1.91060 D1 -1.04837 0.00000 0.00005 0.00019 0.00024 -1.04813 D2 1.04612 0.00000 0.00005 0.00020 0.00025 1.04636 D3 3.14044 0.00000 0.00005 0.00017 0.00022 3.14066 D4 1.04605 0.00000 0.00006 0.00021 0.00027 1.04633 D5 3.14054 0.00000 0.00005 0.00023 0.00028 3.14082 D6 -1.04833 0.00000 0.00006 0.00020 0.00025 -1.04807 D7 3.14042 0.00000 0.00007 0.00019 0.00026 3.14068 D8 -1.04828 0.00000 0.00006 0.00021 0.00027 -1.04802 D9 1.04604 0.00000 0.00006 0.00018 0.00024 1.04628 D10 1.04686 0.00000 -0.00001 0.00003 0.00002 1.04689 D11 -1.04761 0.00000 0.00001 0.00003 0.00004 -1.04757 D12 3.14124 0.00000 -0.00001 0.00003 0.00002 3.14126 D13 3.14127 0.00000 0.00000 0.00003 0.00003 3.14129 D14 1.04680 0.00000 0.00002 0.00003 0.00005 1.04684 D15 -1.04754 0.00000 -0.00001 0.00003 0.00002 -1.04752 D16 -1.04756 0.00000 0.00001 0.00003 0.00004 -1.04752 D17 3.14115 0.00000 0.00003 0.00003 0.00005 3.14121 D18 1.04682 0.00000 0.00000 0.00003 0.00003 1.04685 D19 1.04685 0.00000 -0.00001 -0.00002 -0.00003 1.04683 D20 3.14137 0.00000 -0.00002 0.00002 0.00000 3.14138 D21 -1.04747 0.00000 0.00001 0.00002 0.00003 -1.04744 D22 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D23 -1.04744 0.00000 0.00000 0.00004 0.00004 -1.04740 D24 1.04691 0.00000 0.00003 0.00004 0.00006 1.04697 D25 -1.04753 0.00000 0.00000 -0.00001 0.00000 -1.04753 D26 1.04699 0.00000 -0.00001 0.00004 0.00003 1.04702 D27 3.14133 0.00000 0.00002 0.00004 0.00005 3.14138 D28 1.04698 0.00000 -0.00001 0.00001 0.00000 1.04698 D29 -1.04747 0.00000 0.00000 -0.00003 -0.00004 -1.04751 D30 3.14133 0.00000 -0.00002 -0.00003 -0.00006 3.14128 D31 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D32 1.04692 0.00000 0.00000 -0.00003 -0.00003 1.04689 D33 -1.04746 0.00000 -0.00002 -0.00003 -0.00005 -1.04751 D34 -1.04742 0.00000 0.00000 0.00001 0.00001 -1.04741 D35 3.14131 0.00000 0.00000 -0.00003 -0.00003 3.14128 D36 1.04693 0.00000 -0.00002 -0.00003 -0.00005 1.04688 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.662855D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410317 0.929403 -1.483087 2 1 0 0.049278 1.961343 -1.491306 3 1 0 1.503568 0.934536 -1.490185 4 1 0 0.050704 0.419145 -2.380628 5 6 0 0.410239 0.929449 1.483149 6 1 0 0.050202 1.961712 1.490578 7 1 0 0.049678 0.420106 2.380855 8 1 0 1.503487 0.933492 1.490875 9 6 0 -2.011480 0.073129 -0.000077 10 1 0 -2.384019 -0.440577 -0.890369 11 1 0 -2.384188 -0.441021 0.889869 12 1 0 -2.384148 1.100941 0.000140 13 6 0 0.410430 -1.639241 0.000038 14 1 0 1.503691 -1.648020 -0.000218 15 1 0 0.050338 -2.161771 0.890284 16 1 0 0.049941 -2.161987 -0.889955 17 15 0 -0.195111 0.073259 0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093305 0.000000 3 H 1.093286 1.780250 0.000000 4 H 1.093281 1.780244 1.780261 0.000000 5 C 2.966236 3.168988 3.167982 3.913878 0.000000 6 H 3.168286 2.981885 3.471644 4.167223 1.093275 7 H 3.914013 4.167619 4.166940 4.761483 1.093303 8 H 3.168515 3.473414 2.981060 4.166973 1.093283 9 C 2.966079 3.167939 3.913822 3.168493 2.966137 10 H 3.168039 3.471495 4.167018 2.981253 3.913877 11 H 3.913852 4.166905 4.761455 4.167101 3.168437 12 H 3.168347 2.980984 4.166904 3.472953 3.168174 13 C 2.966074 3.913917 3.168603 3.167638 2.966106 14 H 3.168198 4.167273 2.981543 3.471411 3.168496 15 H 3.913801 4.761517 4.167209 4.166533 3.168069 16 H 3.168338 4.166950 3.473005 2.980662 3.913874 17 P 1.816366 2.418407 2.418279 2.418187 1.816350 6 7 8 9 10 6 H 0.000000 7 H 1.780209 0.000000 8 H 1.780245 1.780223 0.000000 9 C 3.168491 3.168218 3.913842 0.000000 10 H 4.167173 4.167081 4.761417 1.093297 0.000000 11 H 3.472785 2.981322 4.167075 1.093281 1.780237 12 H 2.981341 3.472009 4.167018 1.093288 1.780247 13 C 3.913865 3.168492 3.168016 2.966119 3.168370 14 H 4.167166 3.472868 2.981202 3.913921 4.167082 15 H 4.166950 2.981257 3.471744 3.168378 3.472655 16 H 4.761495 4.167182 4.166910 3.168135 2.981176 17 P 2.418294 2.418370 2.418229 1.816369 2.418298 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168189 3.913855 0.000000 14 H 4.167098 4.761520 1.093296 0.000000 15 H 2.981259 4.167058 1.093271 1.780216 0.000000 16 H 3.471956 4.166984 1.093299 1.780219 1.780239 17 P 2.418334 2.418266 1.816408 2.418415 2.418294 16 17 16 H 0.000000 17 P 2.418359 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260594 -0.216019 1.289752 2 1 0 1.270515 0.654664 1.950910 3 1 0 1.040115 -1.109206 1.880412 4 1 0 2.247078 -0.326535 0.831606 5 6 0 -1.633346 0.180819 0.773820 6 1 0 -1.638923 1.052955 1.433060 7 1 0 -2.398229 0.311714 0.003669 8 1 0 -1.868210 -0.710992 1.360999 9 6 0 0.377304 1.487102 -0.972284 10 1 0 1.359645 1.386213 -1.441459 11 1 0 -0.377144 1.624220 -1.751560 12 1 0 0.381702 2.366129 -0.322229 13 6 0 -0.004517 -1.451928 -1.091343 14 1 0 -0.230687 -2.351977 -0.513368 15 1 0 -0.761284 -1.329779 -1.870846 16 1 0 0.975671 -1.567690 -1.561593 17 15 0 -0.000031 0.000029 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091654 3.3090362 3.3089222 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813071633 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.961077 0.270245 0.057394 0.002276 Ang= 32.08 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009498 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008569 0.000015548 0.000003193 2 1 0.000002690 -0.000007884 0.000005427 3 1 0.000003634 -0.000002089 -0.000002265 4 1 0.000002608 -0.000003002 -0.000009303 5 6 0.000004617 -0.000003294 0.000011475 6 1 -0.000001242 0.000013537 -0.000003937 7 1 -0.000002869 -0.000005092 -0.000010880 8 1 0.000007308 0.000006117 -0.000000402 9 6 0.000005152 0.000004435 -0.000016972 10 1 0.000002980 0.000003770 0.000001369 11 1 -0.000000881 -0.000002333 0.000006718 12 1 -0.000003702 0.000001363 -0.000000136 13 6 0.000003353 0.000003451 -0.000010624 14 1 -0.000003638 0.000010074 0.000000853 15 1 -0.000004938 -0.000006201 0.000010228 16 1 -0.000002754 0.000003145 0.000004510 17 15 -0.000020889 -0.000031546 0.000010746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031546 RMS 0.000008386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015225 RMS 0.000005240 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= 1.18D-06 DEPred=-1.66D-09 R=-7.09D+02 Trust test=-7.09D+02 RLast= 8.04D-04 DXMaxT set to 5.30D-02 ITU= -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00707 0.03866 0.05653 0.06029 0.06764 Eigenvalues --- 0.09107 0.09113 0.09134 0.09167 0.09231 Eigenvalues --- 0.09284 0.09474 0.09836 0.10714 0.11860 Eigenvalues --- 0.12275 0.15280 0.15966 0.15999 0.16058 Eigenvalues --- 0.16312 0.18271 0.19478 0.20480 0.24273 Eigenvalues --- 0.24752 0.28528 0.29766 0.33624 0.36259 Eigenvalues --- 0.36748 0.37187 0.37228 0.37231 0.37448 Eigenvalues --- 0.37991 0.38560 0.41957 0.46256 0.51922 Eigenvalues --- 0.60906 0.82649 0.92485 1.14141 1.71520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.44516 -0.10692 0.28291 0.52705 -0.14820 Iteration 1 RMS(Cart)= 0.00009665 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 -0.00001 -0.00001 0.00000 -0.00002 2.06603 R2 2.06601 0.00000 0.00001 0.00000 0.00000 2.06601 R3 2.06600 0.00001 0.00001 0.00000 0.00001 2.06601 R4 3.43243 0.00001 0.00001 -0.00001 0.00001 3.43244 R5 2.06599 0.00001 0.00002 0.00000 0.00002 2.06601 R6 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R7 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R8 3.43240 0.00000 0.00002 -0.00001 0.00000 3.43241 R9 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R10 2.06600 0.00001 0.00001 0.00000 0.00002 2.06602 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43244 0.00000 0.00000 -0.00001 -0.00001 3.43243 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06598 0.00001 0.00002 0.00000 0.00002 2.06600 R15 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R16 3.43251 -0.00001 -0.00002 -0.00001 -0.00003 3.43248 A1 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A2 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A3 1.91874 -0.00001 -0.00006 0.00001 -0.00006 1.91868 A4 1.90263 0.00000 -0.00002 0.00000 -0.00002 1.90262 A5 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A6 1.91847 0.00001 0.00007 -0.00002 0.00005 1.91853 A7 1.90254 0.00001 0.00004 0.00001 0.00004 1.90258 A8 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90262 A9 1.91864 0.00000 0.00001 -0.00002 -0.00002 1.91862 A10 1.90255 0.00001 0.00002 0.00001 0.00003 1.90258 A11 1.91871 -0.00001 -0.00008 0.00001 -0.00007 1.91864 A12 1.91854 0.00001 0.00002 -0.00001 0.00002 1.91856 A13 1.90258 0.00000 0.00000 0.00002 0.00001 1.90260 A14 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A15 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91858 A16 1.90260 0.00000 0.00001 0.00000 0.00000 1.90260 A17 1.91866 0.00000 -0.00005 0.00001 -0.00005 1.91861 A18 1.91857 0.00001 0.00006 -0.00001 0.00004 1.91861 A19 1.90256 0.00001 0.00001 0.00001 0.00002 1.90259 A20 1.90253 0.00001 0.00004 0.00001 0.00005 1.90258 A21 1.91871 -0.00002 -0.00005 -0.00003 -0.00008 1.91862 A22 1.90260 0.00000 0.00000 0.00001 0.00001 1.90260 A23 1.91857 0.00000 0.00002 0.00000 0.00003 1.91860 A24 1.91863 0.00000 -0.00002 0.00000 -0.00002 1.91861 A25 1.91076 -0.00001 -0.00006 -0.00001 -0.00007 1.91070 A26 1.91060 0.00000 0.00005 -0.00002 0.00003 1.91063 A27 1.91056 0.00000 0.00003 -0.00002 0.00001 1.91057 A28 1.91067 0.00000 0.00000 0.00001 0.00001 1.91067 A29 1.91061 0.00000 -0.00001 0.00002 0.00001 1.91061 A30 1.91060 0.00000 -0.00002 0.00003 0.00001 1.91061 D1 -1.04813 0.00000 -0.00025 0.00003 -0.00022 -1.04835 D2 1.04636 0.00000 -0.00026 0.00002 -0.00023 1.04613 D3 3.14066 0.00000 -0.00023 0.00003 -0.00019 3.14046 D4 1.04633 0.00000 -0.00029 0.00005 -0.00024 1.04608 D5 3.14082 0.00000 -0.00030 0.00004 -0.00026 3.14056 D6 -1.04807 0.00000 -0.00027 0.00005 -0.00022 -1.04829 D7 3.14068 0.00000 -0.00027 0.00004 -0.00023 3.14044 D8 -1.04802 0.00000 -0.00028 0.00003 -0.00025 -1.04826 D9 1.04628 0.00000 -0.00025 0.00004 -0.00021 1.04607 D10 1.04689 0.00000 -0.00002 0.00000 -0.00002 1.04686 D11 -1.04757 0.00000 -0.00005 0.00002 -0.00002 -1.04759 D12 3.14126 0.00000 -0.00002 -0.00002 -0.00004 3.14121 D13 3.14129 0.00000 -0.00003 0.00000 -0.00002 3.14127 D14 1.04684 0.00000 -0.00005 0.00003 -0.00002 1.04682 D15 -1.04752 0.00000 -0.00002 -0.00002 -0.00004 -1.04756 D16 -1.04752 0.00000 -0.00003 0.00002 -0.00001 -1.04754 D17 3.14121 0.00000 -0.00006 0.00004 -0.00001 3.14120 D18 1.04685 0.00000 -0.00003 0.00000 -0.00004 1.04681 D19 1.04683 0.00000 0.00003 0.00000 0.00003 1.04685 D20 3.14138 0.00000 -0.00001 -0.00002 -0.00003 3.14135 D21 -1.04744 0.00000 -0.00003 0.00002 -0.00001 -1.04745 D22 3.14124 0.00000 -0.00001 0.00001 0.00000 3.14124 D23 -1.04740 0.00000 -0.00005 -0.00001 -0.00005 -1.04745 D24 1.04697 0.00000 -0.00007 0.00003 -0.00004 1.04693 D25 -1.04753 0.00000 0.00000 0.00000 0.00001 -1.04753 D26 1.04702 0.00000 -0.00004 -0.00001 -0.00005 1.04696 D27 3.14138 0.00000 -0.00006 0.00003 -0.00003 3.14135 D28 1.04698 -0.00001 -0.00001 -0.00002 -0.00003 1.04696 D29 -1.04751 0.00000 0.00004 0.00000 0.00004 -1.04747 D30 3.14128 0.00000 0.00005 -0.00003 0.00002 3.14130 D31 3.14138 -0.00001 -0.00002 -0.00001 -0.00003 3.14135 D32 1.04689 0.00000 0.00003 0.00000 0.00004 1.04692 D33 -1.04751 0.00000 0.00005 -0.00003 0.00002 -1.04750 D34 -1.04741 0.00000 -0.00002 0.00000 -0.00002 -1.04744 D35 3.14128 0.00000 0.00003 0.00001 0.00005 3.14133 D36 1.04688 0.00000 0.00005 -0.00002 0.00003 1.04691 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-2.254588D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410339 0.929400 -1.483065 2 1 0 0.049115 1.961266 -1.491322 3 1 0 1.503592 0.934725 -1.490020 4 1 0 0.050950 0.419073 -2.380663 5 6 0 0.410272 0.929447 1.483105 6 1 0 0.050265 1.961732 1.490487 7 1 0 0.049668 0.420104 2.380785 8 1 0 1.503527 0.933461 1.490828 9 6 0 -2.011498 0.073137 -0.000054 10 1 0 -2.384041 -0.440559 -0.890344 11 1 0 -2.384158 -0.441042 0.889905 12 1 0 -2.384188 1.100941 0.000196 13 6 0 0.410386 -1.639261 0.000034 14 1 0 1.503644 -1.647962 -0.000219 15 1 0 0.050301 -2.161814 0.890283 16 1 0 0.049890 -2.161981 -0.889966 17 15 0 -0.195134 0.073230 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093288 1.780251 0.000000 4 H 1.093287 1.780250 1.780256 0.000000 5 C 2.966171 3.168960 3.167783 3.913860 0.000000 6 H 3.168181 2.981810 3.471358 4.167205 1.093285 7 H 3.913924 4.167541 4.166757 4.761448 1.093295 8 H 3.168456 3.473459 2.980848 4.166895 1.093289 9 C 2.966109 3.167813 3.913846 3.168701 2.966143 10 H 3.168069 3.471337 4.167098 2.981476 3.913868 11 H 3.913861 4.166791 4.761447 4.167273 3.168433 12 H 3.168418 2.980898 4.166918 3.473230 3.168192 13 C 2.966075 3.913880 3.168716 3.167594 2.966102 14 H 3.168114 4.167202 2.981573 3.471235 3.168399 15 H 3.913823 4.761495 4.167307 4.166542 3.168108 16 H 3.168332 4.166869 3.473169 2.980607 3.913856 17 P 1.816369 2.418361 2.418283 2.418236 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780238 0.000000 8 H 1.780256 1.780243 0.000000 9 C 3.168497 3.168152 3.913858 0.000000 10 H 4.167157 4.167008 4.761416 1.093291 0.000000 11 H 3.472814 2.981242 4.167068 1.093290 1.780249 12 H 2.981358 3.471945 4.167057 1.093288 1.780247 13 C 3.913858 3.168450 3.168015 2.966113 3.168356 14 H 4.167062 3.472769 2.981101 3.913874 4.167042 15 H 4.166998 2.981257 3.471778 3.168394 3.472660 16 H 4.761466 4.167130 4.166893 3.168125 2.981160 17 P 2.418289 2.418313 2.418247 1.816365 2.418276 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168134 3.913866 0.000000 14 H 4.167011 4.761482 1.093293 0.000000 15 H 2.981215 4.167080 1.093282 1.780238 0.000000 16 H 3.471910 4.166987 1.093295 1.780243 1.780249 17 P 2.418301 2.418295 1.816392 2.418336 2.418307 16 17 16 H 0.000000 17 P 2.418325 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146798 -0.715224 1.213468 2 1 0 1.148105 -0.112333 2.125510 3 1 0 0.839246 -1.734755 1.460947 4 1 0 2.158896 -0.738809 0.800701 5 6 0 -1.676999 0.031564 0.697088 6 1 0 -1.690974 0.637366 1.607077 7 1 0 -2.373771 0.461316 -0.027561 8 1 0 -1.998384 -0.984615 0.940753 9 6 0 0.521102 1.693249 -0.400709 10 1 0 1.530375 1.682889 -0.820883 11 1 0 -0.164346 2.131039 -1.131314 12 1 0 0.518033 2.307914 0.503424 13 6 0 0.009122 -1.009609 -1.509881 14 1 0 -0.303314 -2.031105 -1.277029 15 1 0 -0.679315 -0.585645 -2.245800 16 1 0 1.015628 -1.033472 -1.936109 17 15 0 -0.000021 0.000022 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091238 3.3090670 3.3089973 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6819989473 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.984840 -0.167511 0.033584 0.030035 Ang= -19.98 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010830 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001343 0.000007349 -0.000000138 2 1 0.000002181 -0.000004365 0.000005727 3 1 0.000003162 -0.000001324 -0.000003380 4 1 0.000000191 0.000000679 -0.000003783 5 6 0.000002847 -0.000000822 0.000005139 6 1 0.000000928 0.000005436 -0.000000169 7 1 0.000000336 -0.000000054 -0.000003273 8 1 0.000002752 -0.000003218 -0.000001442 9 6 -0.000003916 0.000001997 0.000000425 10 1 -0.000002206 -0.000002405 -0.000000826 11 1 0.000000374 -0.000001633 0.000001594 12 1 -0.000001202 0.000003736 -0.000000519 13 6 -0.000001005 -0.000000160 -0.000007069 14 1 0.000001503 0.000005973 0.000003044 15 1 -0.000002695 -0.000004037 0.000003275 16 1 -0.000002609 0.000003261 0.000001075 17 15 0.000000702 -0.000010414 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010414 RMS 0.000003310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009291 RMS 0.000002869 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -1.33D-06 DEPred=-2.25D-09 R= 5.91D+02 TightC=F SS= 1.41D+00 RLast= 7.35D-04 DXNew= 8.9191D-02 2.2036D-03 Trust test= 5.91D+02 RLast= 7.35D-04 DXMaxT set to 5.30D-02 ITU= 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00409 0.04871 0.05094 0.05668 0.06438 Eigenvalues --- 0.07575 0.09107 0.09114 0.09145 0.09173 Eigenvalues --- 0.09280 0.09322 0.09476 0.10562 0.11294 Eigenvalues --- 0.12176 0.14053 0.15651 0.15978 0.16020 Eigenvalues --- 0.16095 0.16590 0.20111 0.23601 0.25037 Eigenvalues --- 0.25675 0.28061 0.30590 0.32890 0.35721 Eigenvalues --- 0.36820 0.37013 0.37220 0.37235 0.37435 Eigenvalues --- 0.37510 0.40514 0.44908 0.46526 0.51109 Eigenvalues --- 0.57217 0.68871 0.96943 1.15493 1.75448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.32044 0.26706 -0.63003 0.62397 0.41856 Iteration 1 RMS(Cart)= 0.00003838 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 -0.00001 -0.00001 -0.00001 2.06602 R2 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R5 2.06601 0.00001 0.00001 0.00001 0.00001 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00001 2.06602 R8 3.43241 0.00000 0.00002 -0.00002 -0.00001 3.43240 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43243 0.00001 0.00001 -0.00001 0.00000 3.43244 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R14 2.06600 0.00001 0.00001 0.00000 0.00001 2.06601 R15 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R16 3.43248 -0.00001 0.00000 -0.00001 -0.00001 3.43247 A1 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90259 A2 1.90259 0.00000 0.00001 0.00000 0.00001 1.90261 A3 1.91868 -0.00001 -0.00004 0.00000 -0.00003 1.91865 A4 1.90262 0.00000 -0.00002 0.00000 -0.00001 1.90260 A5 1.91859 0.00000 0.00000 0.00002 0.00002 1.91861 A6 1.91853 0.00000 0.00005 -0.00003 0.00001 1.91854 A7 1.90258 0.00000 0.00001 0.00001 0.00002 1.90260 A8 1.90262 0.00000 -0.00001 0.00002 0.00002 1.90264 A9 1.91862 0.00000 0.00002 -0.00002 0.00000 1.91862 A10 1.90258 0.00000 0.00000 0.00001 0.00002 1.90260 A11 1.91864 0.00000 -0.00005 0.00004 -0.00002 1.91862 A12 1.91856 0.00000 0.00002 -0.00006 -0.00004 1.91852 A13 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90259 A14 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A15 1.91858 0.00000 0.00001 0.00000 0.00000 1.91858 A16 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A17 1.91861 0.00000 -0.00003 0.00001 -0.00002 1.91859 A18 1.91861 0.00000 0.00004 -0.00002 0.00002 1.91863 A19 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A20 1.90258 0.00001 0.00001 0.00003 0.00005 1.90263 A21 1.91862 -0.00001 -0.00001 -0.00006 -0.00007 1.91856 A22 1.90260 0.00000 -0.00001 0.00002 0.00002 1.90262 A23 1.91860 0.00000 0.00000 0.00003 0.00003 1.91863 A24 1.91861 0.00000 0.00000 -0.00003 -0.00003 1.91858 A25 1.91070 0.00000 -0.00002 -0.00002 -0.00004 1.91066 A26 1.91063 0.00000 0.00003 -0.00003 0.00001 1.91064 A27 1.91057 0.00000 0.00003 -0.00004 0.00000 1.91057 A28 1.91067 0.00000 0.00000 0.00003 0.00003 1.91070 A29 1.91061 0.00000 -0.00001 0.00001 -0.00001 1.91060 A30 1.91061 0.00000 -0.00003 0.00004 0.00001 1.91063 D1 -1.04835 0.00000 -0.00012 0.00014 0.00002 -1.04833 D2 1.04613 0.00000 -0.00012 0.00015 0.00003 1.04616 D3 3.14046 0.00000 -0.00011 0.00017 0.00005 3.14051 D4 1.04608 0.00000 -0.00015 0.00016 0.00001 1.04609 D5 3.14056 0.00000 -0.00015 0.00017 0.00002 3.14058 D6 -1.04829 0.00000 -0.00014 0.00018 0.00004 -1.04825 D7 3.14044 0.00000 -0.00014 0.00015 0.00001 3.14046 D8 -1.04826 0.00000 -0.00013 0.00016 0.00003 -1.04823 D9 1.04607 0.00000 -0.00013 0.00018 0.00005 1.04612 D10 1.04686 0.00000 -0.00001 0.00001 0.00000 1.04686 D11 -1.04759 0.00000 -0.00004 0.00003 -0.00001 -1.04760 D12 3.14121 0.00000 0.00001 -0.00005 -0.00004 3.14118 D13 3.14127 0.00000 -0.00001 0.00002 0.00001 3.14128 D14 1.04682 0.00000 -0.00004 0.00005 0.00001 1.04683 D15 -1.04756 0.00000 0.00001 -0.00003 -0.00002 -1.04759 D16 -1.04754 0.00000 -0.00003 0.00002 0.00000 -1.04754 D17 3.14120 0.00000 -0.00006 0.00005 -0.00001 3.14119 D18 1.04681 0.00000 -0.00001 -0.00003 -0.00004 1.04678 D19 1.04685 0.00000 0.00002 0.00001 0.00002 1.04688 D20 3.14135 0.00000 0.00001 -0.00001 0.00000 3.14135 D21 -1.04745 0.00000 -0.00002 0.00004 0.00002 -1.04744 D22 3.14124 0.00000 -0.00001 0.00002 0.00001 3.14125 D23 -1.04745 0.00000 -0.00002 0.00000 -0.00001 -1.04746 D24 1.04693 0.00000 -0.00005 0.00006 0.00000 1.04693 D25 -1.04753 0.00000 0.00000 0.00002 0.00002 -1.04751 D26 1.04696 0.00000 -0.00001 0.00000 0.00000 1.04696 D27 3.14135 0.00000 -0.00004 0.00005 0.00001 3.14136 D28 1.04696 0.00000 0.00001 -0.00003 -0.00002 1.04693 D29 -1.04747 0.00000 0.00002 0.00001 0.00003 -1.04744 D30 3.14130 0.00000 0.00005 -0.00006 -0.00001 3.14129 D31 3.14135 0.00000 0.00000 -0.00004 -0.00004 3.14131 D32 1.04692 0.00000 0.00001 0.00000 0.00002 1.04694 D33 -1.04750 0.00000 0.00004 -0.00007 -0.00002 -1.04752 D34 -1.04744 0.00000 0.00000 -0.00002 -0.00002 -1.04746 D35 3.14133 0.00000 0.00001 0.00003 0.00003 3.14136 D36 1.04691 0.00000 0.00004 -0.00004 0.00000 1.04690 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.447968D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410349 0.929398 -1.483043 2 1 0 0.049145 1.961265 -1.491252 3 1 0 1.503604 0.934705 -1.490010 4 1 0 0.050953 0.419107 -2.380662 5 6 0 0.410284 0.929447 1.483089 6 1 0 0.050300 1.961747 1.490457 7 1 0 0.049682 0.420111 2.380769 8 1 0 1.503542 0.933414 1.490762 9 6 0 -2.011524 0.073130 -0.000065 10 1 0 -2.384060 -0.440580 -0.890351 11 1 0 -2.384176 -0.441053 0.889902 12 1 0 -2.384232 1.100928 0.000169 13 6 0 0.410379 -1.639261 0.000051 14 1 0 1.503641 -1.647880 -0.000198 15 1 0 0.050321 -2.161841 0.890301 16 1 0 0.049878 -2.161955 -0.889958 17 15 0 -0.195157 0.073218 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093290 1.780246 0.000000 4 H 1.093290 1.780254 1.780252 0.000000 5 C 2.966132 3.168876 3.167758 3.913840 0.000000 6 H 3.168135 2.981708 3.471323 4.167169 1.093292 7 H 3.913885 4.167457 4.166728 4.761431 1.093291 8 H 3.168375 3.473349 2.980772 4.166827 1.093292 9 C 2.966123 3.167814 3.913869 3.168715 2.966173 10 H 3.168097 3.471372 4.167125 2.981506 3.913892 11 H 3.913869 4.166782 4.761462 4.167292 3.168462 12 H 3.168441 2.980912 4.166957 3.473235 3.168245 13 C 2.966071 3.913855 3.168710 3.167627 2.966086 14 H 3.168040 4.167101 2.981491 3.471217 3.168309 15 H 3.913840 4.761491 4.167315 4.166593 3.168128 16 H 3.168304 4.166833 3.473138 2.980618 3.913822 17 P 1.816374 2.418337 2.418304 2.418253 1.816349 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780276 1.780253 0.000000 9 C 3.168540 3.168175 3.913865 0.000000 10 H 4.167196 4.167026 4.761408 1.093293 0.000000 11 H 3.472864 2.981267 4.167079 1.093296 1.780253 12 H 2.981427 3.471988 4.167099 1.093289 1.780245 13 C 3.913851 3.168428 3.167946 2.966125 3.168365 14 H 4.166973 3.472692 2.980946 3.913854 4.167033 15 H 4.167033 2.981270 3.471744 3.168446 3.472704 16 H 4.761437 4.167099 4.166806 3.168104 2.981138 17 P 2.418291 2.418295 2.418216 1.816367 2.418280 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168135 3.913884 0.000000 14 H 4.166993 4.761460 1.093296 0.000000 15 H 2.981257 4.167139 1.093287 1.780248 0.000000 16 H 3.471890 4.166967 1.093290 1.780273 1.780259 17 P 2.418292 2.418313 1.816386 2.418283 2.418329 16 17 16 H 0.000000 17 P 2.418291 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176989 -1.541141 0.944840 2 1 0 0.440984 -1.314644 1.981320 3 1 0 -0.764201 -2.097232 0.930434 4 1 0 0.963130 -2.160093 0.504200 5 6 0 -1.309583 1.017465 0.740933 6 1 0 -1.054470 1.256806 1.776752 7 1 0 -1.422251 1.947785 0.177821 8 1 0 -2.258044 0.473933 0.724184 9 6 0 1.569139 0.914305 0.033475 10 1 0 2.363128 0.308123 -0.410836 11 1 0 1.470991 1.843795 -0.533720 12 1 0 1.839046 1.153672 1.065529 13 6 0 -0.436552 -0.390663 -1.719281 14 1 0 -1.380411 -0.941661 -1.748041 15 1 0 -0.545299 0.532310 -2.295104 16 1 0 0.347356 -1.003115 -2.172795 17 15 0 0.000005 0.000035 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091352 3.3090681 3.3090054 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6821913152 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.921274 -0.128158 0.031493 0.365839 Ang= -45.77 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011269 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010857 -0.000005778 0.000005325 2 1 -0.000005339 -0.000004206 0.000005448 3 1 0.000001038 -0.000000711 -0.000002015 4 1 -0.000000526 0.000002769 -0.000004022 5 6 -0.000000419 0.000003819 -0.000001750 6 1 0.000002496 -0.000000142 -0.000000947 7 1 0.000000471 -0.000000956 0.000001430 8 1 0.000001443 0.000004933 0.000005227 9 6 -0.000013063 -0.000006921 0.000008343 10 1 -0.000001793 -0.000000826 0.000001021 11 1 0.000005054 0.000001635 -0.000002175 12 1 -0.000006295 0.000003949 0.000003596 13 6 0.000003930 0.000006647 -0.000001295 14 1 -0.000002580 -0.000002502 -0.000000618 15 1 -0.000003248 -0.000002463 0.000000760 16 1 0.000003479 -0.000002094 0.000000010 17 15 0.000026209 0.000002845 -0.000018338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026209 RMS 0.000006105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016096 RMS 0.000004095 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -4.40D-07 DEPred=-2.45D-09 R= 1.80D+02 Trust test= 1.80D+02 RLast= 1.95D-04 DXMaxT set to 5.30D-02 ITU= 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00602 0.05117 0.05548 0.06039 0.07218 Eigenvalues --- 0.08431 0.09112 0.09117 0.09175 0.09218 Eigenvalues --- 0.09308 0.09467 0.09606 0.10952 0.11527 Eigenvalues --- 0.11916 0.13653 0.15679 0.16020 0.16078 Eigenvalues --- 0.16565 0.18604 0.21680 0.23607 0.24595 Eigenvalues --- 0.26541 0.29090 0.31289 0.32349 0.35802 Eigenvalues --- 0.36686 0.37037 0.37228 0.37261 0.37453 Eigenvalues --- 0.38295 0.40363 0.44545 0.47408 0.54972 Eigenvalues --- 0.56248 0.68204 1.05406 1.15641 1.84718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.37672 -0.08419 0.16387 -0.20760 0.75120 Iteration 1 RMS(Cart)= 0.00004333 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 0.00001 -0.00001 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 3.43245 -0.00001 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43240 0.00001 0.00002 0.00000 0.00002 3.43242 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R11 2.06602 0.00001 0.00000 0.00000 0.00001 2.06602 R12 3.43244 0.00002 0.00001 0.00001 0.00002 3.43245 R13 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R14 2.06601 0.00000 0.00000 0.00001 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43247 0.00000 0.00001 0.00000 0.00001 3.43249 A1 1.90259 0.00000 -0.00001 0.00001 0.00001 1.90260 A2 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A3 1.91865 -0.00001 0.00000 -0.00003 -0.00003 1.91862 A4 1.90260 0.00000 0.00000 0.00000 -0.00001 1.90260 A5 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A6 1.91854 0.00001 0.00001 0.00003 0.00005 1.91859 A7 1.90260 0.00000 -0.00002 0.00001 -0.00001 1.90259 A8 1.90264 0.00000 -0.00002 0.00001 -0.00001 1.90262 A9 1.91862 0.00000 0.00002 -0.00001 0.00001 1.91863 A10 1.90260 0.00000 -0.00002 0.00000 -0.00002 1.90259 A11 1.91862 0.00000 0.00000 -0.00001 -0.00002 1.91861 A12 1.91852 0.00001 0.00004 0.00001 0.00004 1.91856 A13 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A14 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A15 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.91859 0.00000 -0.00001 -0.00001 -0.00002 1.91858 A18 1.91863 0.00001 0.00001 0.00000 0.00002 1.91864 A19 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A20 1.90263 0.00000 -0.00003 0.00002 -0.00001 1.90261 A21 1.91856 0.00000 0.00005 -0.00001 0.00003 1.91859 A22 1.90262 0.00000 -0.00002 0.00001 -0.00001 1.90260 A23 1.91863 0.00000 -0.00002 0.00001 -0.00001 1.91862 A24 1.91858 0.00000 0.00003 -0.00002 0.00001 1.91859 A25 1.91066 0.00000 0.00002 0.00001 0.00002 1.91068 A26 1.91064 0.00000 0.00002 -0.00001 0.00001 1.91064 A27 1.91057 0.00000 0.00002 0.00001 0.00003 1.91060 A28 1.91070 0.00000 -0.00002 -0.00001 -0.00003 1.91067 A29 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A30 1.91063 0.00000 -0.00003 0.00000 -0.00003 1.91060 D1 -1.04833 0.00000 -0.00010 0.00006 -0.00004 -1.04838 D2 1.04616 0.00000 -0.00010 0.00004 -0.00006 1.04610 D3 3.14051 0.00000 -0.00012 0.00005 -0.00007 3.14044 D4 1.04609 0.00000 -0.00011 0.00005 -0.00006 1.04603 D5 3.14058 0.00000 -0.00011 0.00004 -0.00008 3.14051 D6 -1.04825 0.00000 -0.00013 0.00004 -0.00009 -1.04834 D7 3.14046 0.00000 -0.00010 0.00006 -0.00004 3.14041 D8 -1.04823 0.00000 -0.00011 0.00005 -0.00006 -1.04829 D9 1.04612 0.00000 -0.00012 0.00005 -0.00007 1.04605 D10 1.04686 0.00000 -0.00001 -0.00001 -0.00001 1.04685 D11 -1.04760 0.00000 -0.00003 0.00000 -0.00002 -1.04762 D12 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D13 3.14128 0.00000 -0.00002 -0.00001 -0.00003 3.14125 D14 1.04683 0.00000 -0.00004 0.00000 -0.00004 1.04679 D15 -1.04759 0.00000 0.00002 0.00000 0.00002 -1.04757 D16 -1.04754 0.00000 -0.00002 -0.00002 -0.00003 -1.04757 D17 3.14119 0.00000 -0.00004 0.00000 -0.00004 3.14115 D18 1.04678 0.00000 0.00002 0.00000 0.00001 1.04679 D19 1.04688 0.00000 -0.00001 0.00001 0.00000 1.04688 D20 3.14135 0.00000 0.00001 0.00001 0.00002 3.14137 D21 -1.04744 0.00000 -0.00003 0.00001 -0.00002 -1.04746 D22 3.14125 0.00000 -0.00002 0.00001 -0.00001 3.14124 D23 -1.04746 0.00000 0.00000 0.00001 0.00000 -1.04746 D24 1.04693 0.00000 -0.00004 0.00000 -0.00003 1.04690 D25 -1.04751 0.00000 -0.00002 0.00001 -0.00001 -1.04752 D26 1.04696 0.00000 0.00000 0.00000 0.00001 1.04696 D27 3.14136 0.00000 -0.00004 0.00000 -0.00003 3.14132 D28 1.04693 0.00000 0.00003 0.00001 0.00004 1.04697 D29 -1.04744 0.00000 0.00000 0.00000 -0.00001 -1.04745 D30 3.14129 0.00000 0.00005 0.00000 0.00005 3.14134 D31 3.14131 0.00000 0.00003 0.00001 0.00004 3.14136 D32 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D33 -1.04752 0.00000 0.00005 0.00000 0.00005 -1.04746 D34 -1.04746 0.00000 0.00002 0.00001 0.00003 -1.04743 D35 3.14136 0.00000 -0.00002 0.00000 -0.00002 3.14134 D36 1.04690 0.00000 0.00003 0.00001 0.00004 1.04694 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.171154D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410352 0.929409 -1.483080 2 1 0 0.049083 1.961252 -1.491290 3 1 0 1.503609 0.934779 -1.490016 4 1 0 0.051018 0.419114 -2.380722 5 6 0 0.410288 0.929451 1.483086 6 1 0 0.050308 1.961750 1.490470 7 1 0 0.049652 0.420102 2.380746 8 1 0 1.503543 0.933427 1.490823 9 6 0 -2.011508 0.073131 -0.000050 10 1 0 -2.384064 -0.440582 -0.890326 11 1 0 -2.384117 -0.441064 0.889921 12 1 0 -2.384238 1.100925 0.000204 13 6 0 0.410367 -1.639270 0.000051 14 1 0 1.503626 -1.647949 -0.000172 15 1 0 0.050268 -2.161832 0.890297 16 1 0 0.049872 -2.161974 -0.889954 17 15 0 -0.195132 0.073230 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093292 1.780251 0.000000 4 H 1.093289 1.780248 1.780250 0.000000 5 C 2.966167 3.168911 3.167762 3.913890 0.000000 6 H 3.168180 2.981760 3.471318 4.167236 1.093289 7 H 3.913905 4.167470 4.166735 4.761468 1.093292 8 H 3.168468 3.473453 2.980839 4.166919 1.093290 9 C 2.966141 3.167781 3.913883 3.168804 2.966154 10 H 3.168122 3.471336 4.167163 2.981608 3.913883 11 H 3.913872 4.166744 4.761456 4.167361 3.168416 12 H 3.168483 2.980901 4.166979 3.473348 3.168236 13 C 2.966107 3.913871 3.168786 3.167673 2.966096 14 H 3.168129 4.167189 2.981631 3.471288 3.168350 15 H 3.913866 4.761489 4.167384 4.166635 3.168130 16 H 3.168342 4.166845 3.473227 2.980672 3.913838 17 P 1.816375 2.418317 2.418300 2.418290 1.816358 6 7 8 9 10 6 H 0.000000 7 H 1.780244 0.000000 8 H 1.780265 1.780243 0.000000 9 C 3.168535 3.168116 3.913872 0.000000 10 H 4.167200 4.166973 4.761435 1.093294 0.000000 11 H 3.472837 2.981174 4.167039 1.093290 1.780247 12 H 2.981430 3.471934 4.167115 1.093292 1.780249 13 C 3.913865 3.168413 3.167998 2.966108 3.168354 14 H 4.167023 3.472701 2.981036 3.913858 4.167042 15 H 4.167030 2.981245 3.471782 3.168390 3.472649 16 H 4.761461 4.167085 4.166866 3.168108 2.981146 17 P 2.418308 2.418291 2.418254 1.816376 2.418291 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168077 3.913884 0.000000 14 H 4.166940 4.761491 1.093293 0.000000 15 H 2.981153 4.167093 1.093289 1.780242 0.000000 16 H 3.471857 4.166987 1.093291 1.780262 1.780251 17 P 2.418283 2.418335 1.816393 2.418312 2.418331 16 17 16 H 0.000000 17 P 2.418305 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195926 -1.249985 0.553672 2 1 0 1.359875 -1.157629 1.630647 3 1 0 0.815742 -2.251649 0.335914 4 1 0 2.148206 -1.109991 0.035169 5 6 0 -1.577142 -0.244991 0.867089 6 1 0 -1.428213 -0.148632 1.945892 7 1 0 -2.302815 0.504229 0.539437 8 1 0 -1.971080 -1.241365 0.649524 9 6 0 0.642720 1.658267 0.369197 10 1 0 1.592698 1.813605 -0.149168 11 1 0 -0.071663 2.416915 0.038450 12 1 0 0.802701 1.764875 1.445454 13 6 0 -0.261496 -0.163287 -1.790000 14 1 0 -0.648342 -1.159483 -2.020726 15 1 0 -0.980792 0.585936 -2.131406 16 1 0 0.683714 -0.016823 -2.319539 17 15 0 -0.000005 -0.000001 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090886 3.3090558 3.3089877 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813258822 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.932828 -0.127461 -0.006658 -0.336959 Ang= -42.24 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011563 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002317 0.000000951 0.000001577 2 1 0.000002973 0.000000696 0.000001405 3 1 0.000000506 -0.000003805 -0.000001176 4 1 -0.000002806 0.000000543 -0.000001286 5 6 0.000010101 0.000004897 0.000009233 6 1 0.000004166 0.000005681 0.000003604 7 1 -0.000001585 -0.000000404 -0.000000830 8 1 0.000000027 0.000001045 -0.000000466 9 6 0.000008309 0.000003054 0.000002917 10 1 -0.000003361 0.000000065 0.000000565 11 1 -0.000001963 0.000000121 0.000000647 12 1 0.000007461 -0.000001574 0.000002951 13 6 0.000001504 0.000004169 -0.000001509 14 1 -0.000000921 0.000000778 -0.000001722 15 1 -0.000003294 0.000001049 0.000000332 16 1 0.000001391 0.000000199 -0.000000576 17 15 -0.000024825 -0.000017466 -0.000015669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024825 RMS 0.000005776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018949 RMS 0.000003461 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -2.93D-07 DEPred=-2.17D-10 R= 1.35D+03 Trust test= 1.35D+03 RLast= 2.69D-04 DXMaxT set to 5.30D-02 ITU= 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.05543 0.05655 0.06164 0.07121 Eigenvalues --- 0.08696 0.09115 0.09118 0.09181 0.09244 Eigenvalues --- 0.09324 0.09524 0.09656 0.11065 0.11490 Eigenvalues --- 0.13892 0.15451 0.15687 0.16037 0.16229 Eigenvalues --- 0.16712 0.20976 0.22087 0.23711 0.25262 Eigenvalues --- 0.27253 0.28531 0.32366 0.33704 0.36568 Eigenvalues --- 0.36763 0.37147 0.37251 0.37314 0.37449 Eigenvalues --- 0.39540 0.41429 0.43903 0.50235 0.56310 Eigenvalues --- 0.61139 0.81433 1.16347 1.44347 2.87379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.02126958D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.67821 0.34223 -0.72467 0.58107 -0.87684 Iteration 1 RMS(Cart)= 0.00010244 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 -0.00001 -0.00001 -0.00002 2.06600 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43242 0.00002 -0.00001 0.00000 -0.00001 3.43241 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 -0.00001 0.00001 0.00000 0.00000 2.06602 R12 3.43245 -0.00001 0.00001 0.00001 0.00002 3.43248 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R16 3.43249 -0.00001 0.00001 0.00000 0.00001 3.43249 A1 1.90260 0.00000 0.00001 0.00001 0.00002 1.90262 A2 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90258 A3 1.91862 0.00000 -0.00002 -0.00005 -0.00006 1.91856 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91860 A6 1.91859 0.00000 -0.00001 0.00006 0.00006 1.91865 A7 1.90259 0.00000 0.00001 0.00000 0.00000 1.90259 A8 1.90262 0.00000 0.00001 -0.00001 0.00001 1.90263 A9 1.91863 0.00001 -0.00001 0.00002 0.00001 1.91864 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91861 0.00000 0.00001 -0.00004 -0.00003 1.91858 A12 1.91856 0.00000 -0.00002 0.00003 0.00001 1.91857 A13 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A14 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A15 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.91858 0.00000 0.00000 -0.00002 -0.00002 1.91856 A18 1.91864 -0.00001 0.00001 -0.00001 0.00000 1.91864 A19 1.90258 0.00000 0.00000 0.00000 0.00001 1.90259 A20 1.90261 0.00000 0.00002 0.00002 0.00004 1.90265 A21 1.91859 0.00000 -0.00002 -0.00003 -0.00005 1.91855 A22 1.90260 0.00000 0.00001 0.00001 0.00002 1.90262 A23 1.91862 0.00000 0.00001 0.00003 0.00003 1.91866 A24 1.91859 0.00000 -0.00001 -0.00003 -0.00005 1.91854 A25 1.91068 0.00000 0.00000 0.00001 0.00001 1.91069 A26 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91060 0.00000 -0.00001 -0.00001 -0.00002 1.91058 A28 1.91067 0.00000 0.00001 -0.00003 -0.00002 1.91065 A29 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A30 1.91060 0.00000 0.00001 0.00002 0.00003 1.91063 D1 -1.04838 0.00000 0.00013 0.00014 0.00027 -1.04810 D2 1.04610 0.00000 0.00014 0.00011 0.00025 1.04635 D3 3.14044 0.00000 0.00014 0.00013 0.00027 3.14071 D4 1.04603 0.00000 0.00014 0.00012 0.00026 1.04629 D5 3.14051 0.00000 0.00014 0.00009 0.00024 3.14075 D6 -1.04834 0.00000 0.00014 0.00012 0.00026 -1.04808 D7 3.14041 0.00000 0.00014 0.00015 0.00029 3.14071 D8 -1.04829 0.00000 0.00015 0.00012 0.00027 -1.04802 D9 1.04605 0.00000 0.00015 0.00014 0.00029 1.04634 D10 1.04685 0.00000 0.00000 -0.00001 -0.00001 1.04684 D11 -1.04762 0.00000 0.00001 0.00000 0.00001 -1.04761 D12 3.14121 0.00000 -0.00001 -0.00001 -0.00002 3.14119 D13 3.14125 0.00000 0.00001 -0.00003 -0.00002 3.14124 D14 1.04679 0.00000 0.00001 -0.00001 0.00000 1.04679 D15 -1.04757 0.00000 0.00000 -0.00003 -0.00003 -1.04760 D16 -1.04757 0.00000 0.00000 -0.00004 -0.00003 -1.04761 D17 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D18 1.04679 0.00000 -0.00001 -0.00003 -0.00004 1.04675 D19 1.04688 0.00000 0.00001 0.00001 0.00001 1.04689 D20 3.14137 0.00000 0.00001 0.00000 0.00001 3.14137 D21 -1.04746 0.00000 0.00002 0.00000 0.00002 -1.04744 D22 3.14124 0.00000 0.00001 0.00001 0.00002 3.14126 D23 -1.04746 0.00000 0.00001 0.00000 0.00001 -1.04745 D24 1.04690 0.00000 0.00002 0.00001 0.00003 1.04693 D25 -1.04752 0.00000 0.00001 0.00000 0.00001 -1.04751 D26 1.04696 0.00000 0.00001 -0.00001 0.00000 1.04697 D27 3.14132 0.00000 0.00003 -0.00001 0.00002 3.14134 D28 1.04697 0.00000 0.00000 0.00001 0.00001 1.04698 D29 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04744 D30 3.14134 0.00000 -0.00002 0.00002 0.00000 3.14134 D31 3.14136 0.00000 -0.00001 0.00001 0.00000 3.14136 D32 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D33 -1.04746 0.00000 -0.00002 0.00002 0.00000 -1.04746 D34 -1.04743 0.00000 0.00000 0.00002 0.00002 -1.04741 D35 3.14134 0.00000 0.00001 0.00001 0.00002 3.14136 D36 1.04694 0.00000 -0.00002 0.00003 0.00002 1.04696 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-2.562014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410352 0.929375 -1.483089 2 1 0 0.049267 1.961274 -1.491122 3 1 0 1.503612 0.934533 -1.490151 4 1 0 0.050818 0.419272 -2.380762 5 6 0 0.410257 0.929466 1.483084 6 1 0 0.050272 1.961768 1.490454 7 1 0 0.049590 0.420114 2.380728 8 1 0 1.503512 0.933435 1.490857 9 6 0 -2.011518 0.073130 -0.000057 10 1 0 -2.384080 -0.440604 -0.890320 11 1 0 -2.384116 -0.441039 0.889933 12 1 0 -2.384239 1.100928 0.000172 13 6 0 0.410410 -1.639275 0.000065 14 1 0 1.503666 -1.647878 -0.000150 15 1 0 0.050334 -2.161875 0.890301 16 1 0 0.049923 -2.161939 -0.889959 17 15 0 -0.195129 0.073214 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093295 1.780258 0.000000 4 H 1.093291 1.780233 1.780251 0.000000 5 C 2.966173 3.168729 3.167897 3.913923 0.000000 6 H 3.168193 2.981576 3.471514 4.167206 1.093293 7 H 3.913895 4.167301 4.166834 4.761490 1.093291 8 H 3.168496 3.473252 2.981007 4.167027 1.093290 9 C 2.966141 3.167838 3.913890 3.168722 2.966144 10 H 3.168133 3.471478 4.167127 2.981532 3.913880 11 H 3.913862 4.166759 4.761451 4.167311 3.168379 12 H 3.168475 2.980957 4.167029 3.473183 3.168223 13 C 2.966093 3.913824 3.168646 3.167847 2.966104 14 H 3.168071 4.167043 2.981434 3.471482 3.168316 15 H 3.913875 4.761463 4.167290 4.166794 3.168173 16 H 3.168269 4.166807 3.472978 2.980796 3.913815 17 P 1.816377 2.418263 2.418304 2.418338 1.816355 6 7 8 9 10 6 H 0.000000 7 H 1.780248 0.000000 8 H 1.780274 1.780241 0.000000 9 C 3.168526 3.168075 3.913871 0.000000 10 H 4.167199 4.166934 4.761445 1.093295 0.000000 11 H 3.472801 2.981103 4.167006 1.093289 1.780254 12 H 2.981414 3.471898 4.167110 1.093293 1.780252 13 C 3.913881 3.168412 3.167992 2.966153 3.168402 14 H 4.166989 3.472680 2.980986 3.913871 4.167071 15 H 4.167086 2.981281 3.471791 3.168472 3.472716 16 H 4.761441 4.167059 4.166838 3.168122 2.981168 17 P 2.418317 2.418265 2.418256 1.816389 2.418309 11 12 13 14 15 11 H 0.000000 12 H 1.780263 0.000000 13 C 3.168124 3.913921 0.000000 14 H 4.166960 4.761485 1.093290 0.000000 15 H 2.981245 4.167176 1.093291 1.780244 0.000000 16 H 3.471895 4.166987 1.093284 1.780277 1.780260 17 P 2.418277 2.418346 1.816396 2.418277 2.418363 16 17 16 H 0.000000 17 P 2.418267 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389545 -0.577070 1.017541 2 1 0 1.444382 0.007905 1.939528 3 1 0 1.252236 -1.631365 1.272300 4 1 0 2.327209 -0.462903 0.467051 5 6 0 -1.550662 -0.196483 0.925241 6 1 0 -1.511238 0.389498 1.847392 7 1 0 -2.392457 0.149236 0.319317 8 1 0 -1.702673 -1.249145 1.178380 9 6 0 0.239815 1.752104 -0.414614 10 1 0 1.171857 1.878951 -0.971842 11 1 0 -0.592815 2.107240 -1.027710 12 1 0 0.288002 2.348417 0.500470 13 6 0 -0.078681 -0.978563 -1.528205 14 1 0 -0.222765 -2.035146 -1.287051 15 1 0 -0.913201 -0.637416 -2.146655 16 1 0 0.851536 -0.865390 -2.091374 17 15 0 -0.000012 0.000013 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090804 3.3090686 3.3089625 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811138863 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.967298 0.225918 0.013907 -0.114464 Ang= 29.39 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009782 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003675 0.000007209 -0.000000507 2 1 0.000001558 0.000007693 -0.000000117 3 1 -0.000001387 0.000001978 -0.000001540 4 1 -0.000002731 -0.000002359 0.000003706 5 6 -0.000000977 -0.000001724 -0.000001737 6 1 0.000003826 0.000000453 0.000002206 7 1 -0.000001527 -0.000000643 0.000000444 8 1 -0.000001164 -0.000001153 -0.000001743 9 6 0.000004559 0.000000340 -0.000002147 10 1 0.000000263 -0.000000972 0.000001664 11 1 -0.000002355 0.000000518 0.000002157 12 1 0.000001235 0.000000462 -0.000000564 13 6 -0.000003840 0.000013415 -0.000003360 14 1 0.000001746 -0.000005814 -0.000004591 15 1 -0.000002126 -0.000001387 -0.000001192 16 1 0.000001720 -0.000005926 -0.000001392 17 15 -0.000002475 -0.000012089 0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013415 RMS 0.000003909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009611 RMS 0.000002688 Search for a local minimum. Step number 21 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 13 14 15 16 17 18 19 20 21 DE= 1.78D-06 DEPred=-2.56D-09 R=-6.95D+02 Trust test=-6.95D+02 RLast= 8.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00329 0.04102 0.06053 0.06529 0.08015 Eigenvalues --- 0.09110 0.09122 0.09138 0.09200 0.09260 Eigenvalues --- 0.09411 0.09671 0.09913 0.11239 0.11741 Eigenvalues --- 0.12538 0.15858 0.15936 0.16100 0.16841 Eigenvalues --- 0.17131 0.20147 0.23668 0.23954 0.25304 Eigenvalues --- 0.27565 0.28889 0.31807 0.34292 0.36749 Eigenvalues --- 0.36895 0.37234 0.37347 0.37475 0.38134 Eigenvalues --- 0.39329 0.41165 0.45674 0.51295 0.55981 Eigenvalues --- 0.61585 0.83602 1.18417 1.44476 2.43335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.61052 0.01301 0.23760 -0.15590 0.29477 Iteration 1 RMS(Cart)= 0.00002937 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 2.06600 0.00001 0.00001 0.00000 0.00001 2.06602 R2 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R3 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R4 3.43245 0.00001 -0.00001 0.00000 -0.00001 3.43245 R5 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06602 R6 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43241 0.00000 0.00000 0.00000 -0.00001 3.43241 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 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 3.43248 0.00000 -0.00001 0.00001 -0.00001 3.43247 R13 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R14 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R15 2.06601 0.00000 0.00001 0.00000 0.00001 2.06601 R16 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 A1 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A3 1.91856 0.00001 0.00006 -0.00001 0.00005 1.91861 A4 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A5 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A6 1.91865 -0.00001 -0.00006 0.00000 -0.00006 1.91859 A7 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90257 A8 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A9 1.91864 0.00000 0.00000 0.00001 0.00001 1.91865 A10 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00004 0.00000 0.00004 1.91862 A12 1.91857 0.00000 -0.00002 0.00000 -0.00001 1.91856 A13 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90260 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A16 1.90262 0.00000 0.00000 0.00000 -0.00001 1.90261 A17 1.91856 0.00000 0.00003 -0.00001 0.00002 1.91858 A18 1.91864 0.00000 -0.00002 0.00000 -0.00002 1.91862 A19 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A20 1.90265 -0.00001 -0.00003 -0.00001 -0.00004 1.90261 A21 1.91855 0.00001 0.00004 0.00000 0.00004 1.91859 A22 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A23 1.91866 0.00000 -0.00002 0.00001 -0.00001 1.91864 A24 1.91854 0.00001 0.00003 0.00001 0.00004 1.91857 A25 1.91069 0.00000 0.00001 -0.00001 0.00000 1.91069 A26 1.91063 0.00000 -0.00001 -0.00001 -0.00002 1.91062 A27 1.91058 0.00000 -0.00001 0.00000 0.00000 1.91058 A28 1.91065 0.00000 0.00001 -0.00001 0.00001 1.91066 A29 1.91061 0.00000 0.00000 0.00002 0.00001 1.91062 A30 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 D1 -1.04810 0.00000 -0.00003 0.00006 0.00003 -1.04807 D2 1.04635 0.00000 -0.00001 0.00004 0.00003 1.04638 D3 3.14071 0.00000 -0.00003 0.00005 0.00002 3.14073 D4 1.04629 0.00000 -0.00001 0.00006 0.00006 1.04635 D5 3.14075 0.00000 0.00001 0.00004 0.00005 3.14080 D6 -1.04808 0.00000 -0.00001 0.00005 0.00004 -1.04804 D7 3.14071 0.00000 -0.00003 0.00007 0.00004 3.14074 D8 -1.04802 0.00000 -0.00001 0.00005 0.00003 -1.04799 D9 1.04634 0.00000 -0.00003 0.00005 0.00002 1.04636 D10 1.04684 0.00000 0.00002 -0.00003 -0.00001 1.04683 D11 -1.04761 0.00000 0.00001 -0.00001 0.00001 -1.04760 D12 3.14119 0.00000 0.00001 -0.00002 -0.00001 3.14118 D13 3.14124 0.00000 0.00002 -0.00003 -0.00001 3.14123 D14 1.04679 0.00000 0.00002 -0.00001 0.00001 1.04680 D15 -1.04760 0.00000 0.00002 -0.00002 0.00000 -1.04760 D16 -1.04761 0.00000 0.00003 -0.00002 0.00001 -1.04760 D17 3.14114 0.00000 0.00003 0.00000 0.00003 3.14116 D18 1.04675 0.00000 0.00003 -0.00001 0.00001 1.04676 D19 1.04689 0.00000 -0.00002 0.00002 0.00001 1.04690 D20 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D21 -1.04744 0.00000 0.00000 0.00002 0.00002 -1.04742 D22 3.14126 0.00000 -0.00001 0.00002 0.00002 3.14128 D23 -1.04745 0.00000 0.00001 0.00000 0.00001 -1.04744 D24 1.04693 0.00000 0.00001 0.00002 0.00003 1.04696 D25 -1.04751 0.00000 0.00000 0.00002 0.00002 -1.04750 D26 1.04697 0.00000 0.00001 -0.00001 0.00001 1.04697 D27 3.14134 0.00000 0.00001 0.00001 0.00003 3.14137 D28 1.04698 0.00000 -0.00001 -0.00001 -0.00001 1.04697 D29 -1.04744 0.00000 -0.00001 0.00000 -0.00002 -1.04746 D30 3.14134 0.00000 -0.00002 -0.00001 -0.00003 3.14131 D31 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D32 1.04694 0.00000 -0.00001 0.00001 -0.00001 1.04694 D33 -1.04746 0.00000 -0.00002 0.00000 -0.00002 -1.04748 D34 -1.04741 0.00000 -0.00001 0.00000 -0.00001 -1.04742 D35 3.14136 0.00000 -0.00002 0.00000 -0.00002 3.14134 D36 1.04696 0.00000 -0.00003 0.00000 -0.00003 1.04692 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.024708D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410344 0.929386 -1.483071 2 1 0 0.049293 1.961305 -1.491129 3 1 0 1.503601 0.934513 -1.490168 4 1 0 0.050758 0.419263 -2.380711 5 6 0 0.410249 0.929468 1.483095 6 1 0 0.050263 1.961768 1.490469 7 1 0 0.049604 0.420141 2.380765 8 1 0 1.503503 0.933454 1.490852 9 6 0 -2.011510 0.073125 -0.000068 10 1 0 -2.384067 -0.440609 -0.890334 11 1 0 -2.384142 -0.441028 0.889917 12 1 0 -2.384215 1.100929 0.000145 13 6 0 0.410418 -1.639273 0.000054 14 1 0 1.503677 -1.647920 -0.000179 15 1 0 0.050343 -2.161871 0.890291 16 1 0 0.049935 -2.161966 -0.889958 17 15 0 -0.195125 0.073214 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780257 0.000000 4 H 1.093291 1.780240 1.780254 0.000000 5 C 2.966167 3.168752 3.167923 3.913891 0.000000 6 H 3.168187 2.981598 3.471547 4.167176 1.093292 7 H 3.913911 4.167343 4.166870 4.761477 1.093293 8 H 3.168475 3.473242 2.981020 4.166997 1.093289 9 C 2.966118 3.167869 3.913871 3.168631 2.966144 10 H 3.168116 3.471511 4.167100 2.981439 3.913883 11 H 3.913856 4.166797 4.761456 4.167236 3.168397 12 H 3.168425 2.980958 4.166994 3.473074 3.168212 13 C 2.966087 3.913848 3.168626 3.167802 2.966116 14 H 3.168099 4.167094 2.981447 3.471476 3.168378 15 H 3.913863 4.761486 4.167270 4.166738 3.168174 16 H 3.168302 4.166866 3.472979 2.980786 3.913844 17 P 1.816374 2.418302 2.418304 2.418292 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780236 0.000000 8 H 1.780263 1.780241 0.000000 9 C 3.168529 3.168119 3.913863 0.000000 10 H 4.167205 4.166982 4.761438 1.093295 0.000000 11 H 3.472811 2.981168 4.167026 1.093290 1.780251 12 H 2.981408 3.471931 4.167086 1.093293 1.780251 13 C 3.913891 3.168463 3.168002 2.966149 3.168396 14 H 4.167048 3.472766 2.981051 3.913890 4.167076 15 H 4.167087 2.981325 3.471798 3.168467 3.472710 16 H 4.761472 4.167123 4.166863 3.168137 2.981180 17 P 2.418318 2.418295 2.418243 1.816384 2.418311 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168156 3.913909 0.000000 14 H 4.167014 4.761499 1.093294 0.000000 15 H 2.981278 4.167169 1.093290 1.780243 0.000000 16 H 3.471933 4.166996 1.093288 1.780258 1.780250 17 P 2.418293 2.418329 1.816396 2.418311 2.418351 16 17 16 H 0.000000 17 P 2.418297 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134435 -0.619849 1.275949 2 1 0 1.206858 0.102831 2.093120 3 1 0 0.766189 -1.569899 1.672289 4 1 0 2.128483 -0.773970 0.847696 5 6 0 -1.646999 0.250216 0.723899 6 1 0 -1.589433 0.976647 1.538927 7 1 0 -2.336148 0.623879 -0.038163 8 1 0 -2.029106 -0.695931 1.116429 9 6 0 0.622466 1.578347 -0.648546 10 1 0 1.614250 1.436221 -1.086108 11 1 0 -0.055094 1.958251 -1.417875 12 1 0 0.691362 2.311940 0.159158 13 6 0 -0.109875 -1.208732 -1.351328 14 1 0 -0.483772 -2.162262 -0.968872 15 1 0 -0.791493 -0.843033 -2.123950 16 1 0 0.878045 -1.364847 -1.792826 17 15 0 -0.000021 0.000019 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090853 3.3090630 3.3089704 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811641997 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.990010 0.085308 0.060904 0.094302 Ang= 16.21 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010490 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004052 -0.000005657 0.000004339 2 1 0.000002898 0.000003433 0.000000673 3 1 -0.000000264 -0.000000481 -0.000001920 4 1 0.000000068 0.000001171 -0.000000765 5 6 0.000002392 0.000003824 0.000006255 6 1 0.000001852 0.000000951 -0.000002452 7 1 -0.000001574 -0.000000922 0.000000520 8 1 0.000000076 -0.000002048 -0.000000108 9 6 -0.000002116 -0.000002557 0.000003153 10 1 0.000001616 -0.000000914 0.000000698 11 1 -0.000002026 0.000001220 0.000001753 12 1 0.000003250 0.000000185 0.000000836 13 6 -0.000002145 0.000001704 0.000007083 14 1 0.000002803 -0.000000693 0.000001476 15 1 -0.000001612 0.000000831 0.000000004 16 1 -0.000003379 0.000002123 -0.000002752 17 15 0.000002215 -0.000002170 -0.000018795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018795 RMS 0.000003636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005798 RMS 0.000001901 Search for a local minimum. Step number 22 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 13 14 15 16 17 18 19 20 21 22 DE= -7.08D-07 DEPred=-9.02D-10 R= 7.84D+02 Trust test= 7.84D+02 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00037 0.04272 0.05914 0.06057 0.06843 Eigenvalues --- 0.08729 0.09129 0.09139 0.09164 0.09298 Eigenvalues --- 0.09337 0.09554 0.09803 0.11101 0.11551 Eigenvalues --- 0.13100 0.14920 0.15971 0.16072 0.16859 Eigenvalues --- 0.20413 0.21305 0.24299 0.24731 0.27242 Eigenvalues --- 0.29291 0.31674 0.31947 0.34759 0.36729 Eigenvalues --- 0.36893 0.37190 0.37400 0.37949 0.38341 Eigenvalues --- 0.41240 0.43678 0.47926 0.54100 0.57898 Eigenvalues --- 0.68285 0.96324 1.29930 1.36301 2.39686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.36809606D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05524 0.87507 -1.16733 0.26277 0.97426 Iteration 1 RMS(Cart)= 0.00013243 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 0.00001 0.00001 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43245 0.00000 -0.00001 0.00000 -0.00001 3.43244 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R8 3.43241 0.00001 -0.00001 -0.00001 -0.00002 3.43239 R9 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06603 R12 3.43247 0.00000 -0.00002 0.00004 0.00002 3.43249 R13 2.06603 0.00000 0.00000 0.00001 0.00001 2.06603 R14 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43249 -0.00001 -0.00001 0.00001 0.00000 3.43249 A1 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A2 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90257 A3 1.91861 0.00000 0.00002 -0.00003 0.00000 1.91861 A4 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A5 1.91861 0.00000 -0.00001 0.00004 0.00002 1.91863 A6 1.91859 0.00000 -0.00002 0.00001 -0.00002 1.91857 A7 1.90257 0.00000 0.00001 -0.00004 -0.00003 1.90254 A8 1.90262 0.00000 0.00001 -0.00002 -0.00001 1.90260 A9 1.91865 0.00000 -0.00002 0.00005 0.00003 1.91868 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91862 0.00000 0.00000 0.00003 0.00003 1.91865 A12 1.91856 0.00000 0.00000 -0.00001 -0.00001 1.91854 A13 1.90260 0.00000 0.00001 0.00000 0.00001 1.90260 A14 1.90259 0.00000 0.00001 0.00000 0.00000 1.90259 A15 1.91860 0.00000 -0.00001 0.00002 0.00001 1.91861 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.91858 0.00000 0.00002 -0.00001 0.00001 1.91859 A18 1.91862 0.00000 -0.00002 0.00000 -0.00003 1.91860 A19 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A20 1.90261 0.00000 0.00000 -0.00003 -0.00002 1.90259 A21 1.91859 0.00000 -0.00001 0.00005 0.00003 1.91862 A22 1.90260 0.00000 0.00002 -0.00004 -0.00002 1.90258 A23 1.91864 0.00000 -0.00001 0.00003 0.00002 1.91866 A24 1.91857 -0.00001 -0.00001 0.00001 0.00000 1.91857 A25 1.91069 0.00000 0.00001 0.00000 0.00001 1.91070 A26 1.91062 0.00000 0.00000 -0.00003 -0.00004 1.91058 A27 1.91058 0.00000 -0.00003 0.00004 0.00001 1.91059 A28 1.91066 0.00000 0.00001 -0.00003 -0.00002 1.91064 A29 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A30 1.91063 0.00000 0.00002 -0.00002 0.00000 1.91063 D1 -1.04807 0.00000 -0.00001 0.00038 0.00037 -1.04770 D2 1.04638 0.00000 0.00000 0.00033 0.00033 1.04671 D3 3.14073 0.00000 0.00000 0.00032 0.00032 3.14105 D4 1.04635 0.00000 0.00000 0.00039 0.00039 1.04674 D5 3.14080 0.00000 0.00000 0.00035 0.00035 3.14115 D6 -1.04804 0.00000 0.00001 0.00033 0.00034 -1.04770 D7 3.14074 0.00000 -0.00001 0.00041 0.00040 3.14114 D8 -1.04799 0.00000 0.00000 0.00036 0.00036 -1.04764 D9 1.04636 0.00000 0.00000 0.00034 0.00035 1.04670 D10 1.04683 0.00000 0.00003 -0.00009 -0.00005 1.04677 D11 -1.04760 0.00000 0.00003 -0.00003 0.00000 -1.04761 D12 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14117 D13 3.14123 0.00000 0.00003 -0.00009 -0.00005 3.14117 D14 1.04680 0.00000 0.00003 -0.00003 0.00000 1.04680 D15 -1.04760 0.00000 0.00000 -0.00002 -0.00002 -1.04761 D16 -1.04760 0.00000 0.00004 -0.00008 -0.00005 -1.04764 D17 3.14116 0.00000 0.00003 -0.00003 0.00000 3.14117 D18 1.04676 0.00000 0.00001 -0.00001 -0.00001 1.04675 D19 1.04690 0.00000 -0.00003 0.00008 0.00005 1.04695 D20 3.14137 0.00000 -0.00002 0.00005 0.00003 3.14140 D21 -1.04742 0.00000 -0.00001 0.00006 0.00005 -1.04736 D22 3.14128 0.00000 -0.00001 0.00008 0.00007 3.14134 D23 -1.04744 0.00000 0.00000 0.00005 0.00005 -1.04739 D24 1.04696 0.00000 0.00001 0.00006 0.00007 1.04703 D25 -1.04750 0.00000 -0.00002 0.00007 0.00005 -1.04744 D26 1.04697 0.00000 -0.00001 0.00004 0.00003 1.04701 D27 3.14137 0.00000 0.00000 0.00006 0.00006 3.14143 D28 1.04697 0.00000 -0.00002 0.00002 0.00000 1.04697 D29 -1.04746 0.00000 -0.00001 -0.00003 -0.00003 -1.04749 D30 3.14131 0.00000 -0.00002 -0.00001 -0.00003 3.14128 D31 3.14136 0.00000 -0.00002 0.00005 0.00003 3.14139 D32 1.04694 0.00000 -0.00001 0.00000 -0.00001 1.04693 D33 -1.04748 0.00000 -0.00003 0.00002 -0.00001 -1.04749 D34 -1.04742 0.00000 -0.00001 0.00002 0.00001 -1.04740 D35 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14132 D36 1.04692 0.00000 -0.00002 -0.00001 -0.00002 1.04690 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.739649D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410332 0.929390 -1.483060 2 1 0 0.049533 1.961401 -1.490941 3 1 0 1.503587 0.934245 -1.490371 4 1 0 0.050441 0.419457 -2.380690 5 6 0 0.410204 0.929491 1.483107 6 1 0 0.050219 1.961795 1.490470 7 1 0 0.049546 0.420201 2.380792 8 1 0 1.503456 0.933492 1.490888 9 6 0 -2.011491 0.073101 -0.000094 10 1 0 -2.384034 -0.440676 -0.890342 11 1 0 -2.384149 -0.440995 0.889915 12 1 0 -2.384178 1.100914 0.000058 13 6 0 0.410463 -1.639281 0.000065 14 1 0 1.503726 -1.647955 -0.000180 15 1 0 0.050387 -2.161906 0.890291 16 1 0 0.049984 -2.161977 -0.889949 17 15 0 -0.195098 0.073202 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093289 1.780259 0.000000 4 H 1.093294 1.780238 1.780255 0.000000 5 C 2.966167 3.168578 3.168135 3.913884 0.000000 6 H 3.168190 2.981411 3.471822 4.167096 1.093295 7 H 3.913923 4.167207 4.167059 4.761482 1.093293 8 H 3.168486 3.473009 2.981259 4.167085 1.093286 9 C 2.966083 3.167984 3.913856 3.168401 2.966125 10 H 3.168103 3.471735 4.167017 2.981213 3.913870 11 H 3.913833 4.166868 4.761463 4.167069 3.168362 12 H 3.168335 2.981017 4.166997 3.472710 3.168184 13 C 2.966097 3.913858 3.168494 3.167967 2.966144 14 H 3.168146 4.167073 2.981346 3.471751 3.168463 15 H 3.913881 4.761505 4.167192 4.166863 3.168223 16 H 3.168308 4.166946 3.472759 2.980957 3.913863 17 P 1.816369 2.418300 2.418317 2.418278 1.816343 6 7 8 9 10 6 H 0.000000 7 H 1.780221 0.000000 8 H 1.780254 1.780239 0.000000 9 C 3.168532 3.168117 3.913841 0.000000 10 H 4.167219 4.166981 4.761425 1.093296 0.000000 11 H 3.472782 2.981148 4.166996 1.093290 1.780256 12 H 2.981397 3.471926 4.167049 1.093296 1.780256 13 C 3.913928 3.168531 3.168020 2.966162 3.168389 14 H 4.167135 3.472886 2.981132 3.913922 4.167084 15 H 4.167148 2.981420 3.471831 3.168498 3.472706 16 H 4.761501 4.167180 4.166880 3.168137 2.981161 17 P 2.418334 2.418311 2.418223 1.816393 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168214 3.913910 0.000000 14 H 4.167085 4.761520 1.093297 0.000000 15 H 2.981359 4.167207 1.093295 1.780247 0.000000 16 H 3.471987 4.166979 1.093289 1.780246 1.780240 17 P 2.418309 2.418318 1.816398 2.418343 2.418369 16 17 16 H 0.000000 17 P 2.418299 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060092 0.457356 1.402212 2 1 0 0.661805 1.348029 1.895523 3 1 0 1.097633 -0.362857 2.124100 4 1 0 2.073337 0.668427 1.049967 5 6 0 -1.679070 -0.348580 0.598717 6 1 0 -2.091522 0.537510 1.088638 7 1 0 -2.323985 -0.624447 -0.239897 8 1 0 -1.655139 -1.173402 1.315913 9 6 0 -0.054111 1.370833 -1.190424 10 1 0 0.953410 1.587150 -1.555670 11 1 0 -0.690457 1.103239 -2.038210 12 1 0 -0.458565 2.265787 -0.710039 13 6 0 0.673130 -1.479591 -0.810530 14 1 0 0.709321 -2.309809 -0.100088 15 1 0 0.040222 -1.761832 -1.656142 16 1 0 1.684207 -1.277767 -1.174221 17 15 0 -0.000034 -0.000009 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090887 3.3090677 3.3089486 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809600564 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.951505 0.182774 0.041216 -0.243993 Ang= 35.83 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827016010 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000256 -0.000001673 0.000000459 2 1 0.000003147 0.000000996 0.000002179 3 1 0.000000538 -0.000001393 0.000000007 4 1 -0.000003218 -0.000000291 0.000006026 5 6 0.000005768 0.000010333 0.000011783 6 1 -0.000000128 -0.000000789 -0.000006790 7 1 -0.000001516 -0.000005502 -0.000004993 8 1 0.000004793 0.000000920 0.000000730 9 6 0.000001462 -0.000000564 0.000002337 10 1 -0.000002744 0.000002410 0.000003171 11 1 0.000003300 0.000002483 -0.000000265 12 1 0.000001546 -0.000003317 -0.000000730 13 6 0.000003386 -0.000001543 0.000004825 14 1 -0.000001982 -0.000001633 0.000001287 15 1 -0.000001420 0.000004605 -0.000000752 16 1 0.000000882 -0.000001465 -0.000001460 17 15 -0.000014069 -0.000003577 -0.000017815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017815 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010716 RMS 0.000003079 Search for a local minimum. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 DE= -5.52D-06 DEPred=-2.74D-09 R= 2.01D+03 TightC=F SS= 1.41D+00 RLast= 1.09D-03 DXNew= 8.4090D-02 3.2774D-03 Trust test= 2.01D+03 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00131 0.02035 0.06065 0.07041 Eigenvalues --- 0.08687 0.09114 0.09142 0.09210 0.09332 Eigenvalues --- 0.09457 0.09790 0.09867 0.10162 0.11651 Eigenvalues --- 0.12956 0.14673 0.16097 0.16282 0.19121 Eigenvalues --- 0.19988 0.21835 0.23958 0.25563 0.28527 Eigenvalues --- 0.29149 0.30786 0.32197 0.36001 0.36437 Eigenvalues --- 0.36819 0.37202 0.37569 0.38341 0.40278 Eigenvalues --- 0.41395 0.43498 0.48865 0.55139 0.67119 Eigenvalues --- 0.89513 1.19827 1.39812 2.43594 7.11707 Eigenvalue 1 is 2.34D-06 Eigenvector: D7 D4 D1 D8 D5 1 -0.36144 -0.35710 -0.33843 -0.32512 -0.32079 D9 D6 D2 D3 D24 1 -0.31696 -0.31262 -0.30212 -0.29395 -0.07089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.74652326D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.22706 1.78635 0.47075 -3.85112 -0.63305 Iteration 1 RMS(Cart)= 0.00144267 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 -0.00001 0.00003 0.00002 2.06605 R2 2.06602 0.00000 -0.00001 -0.00004 -0.00005 2.06597 R3 2.06603 0.00000 0.00003 0.00003 0.00006 2.06608 R4 3.43244 -0.00001 -0.00003 -0.00007 -0.00010 3.43234 R5 2.06603 0.00000 0.00004 0.00003 0.00006 2.06609 R6 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R7 2.06601 0.00000 -0.00002 -0.00003 -0.00006 2.06596 R8 3.43239 0.00001 -0.00007 -0.00007 -0.00014 3.43225 R9 2.06603 0.00000 0.00002 -0.00002 0.00000 2.06603 R10 2.06602 0.00000 -0.00001 -0.00002 -0.00003 2.06599 R11 2.06603 0.00000 0.00002 0.00003 0.00005 2.06608 R12 3.43249 0.00000 0.00012 0.00011 0.00024 3.43272 R13 2.06603 0.00000 0.00001 0.00002 0.00004 2.06607 R14 2.06603 0.00000 0.00003 0.00007 0.00010 2.06613 R15 2.06602 0.00000 -0.00002 0.00001 -0.00001 2.06601 R16 3.43249 0.00000 0.00004 0.00001 0.00005 3.43255 A1 1.90261 0.00000 0.00007 0.00005 0.00012 1.90274 A2 1.90257 0.00000 -0.00009 -0.00007 -0.00016 1.90242 A3 1.91861 0.00000 -0.00011 -0.00006 -0.00017 1.91844 A4 1.90260 0.00000 0.00002 0.00002 0.00003 1.90263 A5 1.91863 0.00000 0.00008 0.00009 0.00017 1.91880 A6 1.91857 -0.00001 0.00003 -0.00004 -0.00001 1.91857 A7 1.90254 0.00001 -0.00014 -0.00014 -0.00028 1.90226 A8 1.90260 0.00000 -0.00006 -0.00012 -0.00018 1.90243 A9 1.91868 -0.00001 0.00015 0.00012 0.00027 1.91894 A10 1.90258 0.00000 -0.00002 0.00002 0.00000 1.90258 A11 1.91865 -0.00001 0.00009 0.00008 0.00018 1.91882 A12 1.91854 0.00001 -0.00002 0.00004 0.00001 1.91855 A13 1.90260 0.00000 0.00004 0.00008 0.00012 1.90272 A14 1.90259 0.00000 0.00001 0.00007 0.00007 1.90267 A15 1.91861 0.00001 0.00008 0.00002 0.00010 1.91870 A16 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A17 1.91859 0.00000 0.00001 -0.00004 -0.00003 1.91856 A18 1.91860 0.00000 -0.00013 -0.00013 -0.00026 1.91834 A19 1.90258 0.00000 -0.00001 -0.00001 -0.00003 1.90255 A20 1.90259 0.00000 -0.00006 -0.00020 -0.00026 1.90233 A21 1.91862 0.00000 0.00006 0.00028 0.00034 1.91896 A22 1.90258 0.00000 -0.00005 -0.00019 -0.00024 1.90234 A23 1.91866 -0.00001 0.00014 0.00006 0.00019 1.91885 A24 1.91857 0.00000 -0.00006 0.00005 -0.00002 1.91856 A25 1.91070 0.00000 0.00007 0.00006 0.00013 1.91083 A26 1.91058 0.00000 -0.00019 -0.00019 -0.00038 1.91020 A27 1.91059 0.00000 -0.00004 0.00017 0.00013 1.91072 A28 1.91064 0.00000 -0.00012 -0.00022 -0.00033 1.91031 A29 1.91065 0.00000 0.00016 0.00022 0.00038 1.91103 A30 1.91063 0.00000 0.00013 -0.00005 0.00008 1.91071 D1 -1.04770 0.00000 0.00216 0.00193 0.00409 -1.04361 D2 1.04671 0.00000 0.00194 0.00159 0.00353 1.05024 D3 3.14105 0.00000 0.00195 0.00152 0.00347 -3.13867 D4 1.04674 0.00000 0.00222 0.00202 0.00425 1.05098 D5 3.14115 0.00000 0.00200 0.00168 0.00369 -3.13835 D6 -1.04770 0.00000 0.00202 0.00161 0.00363 -1.04407 D7 3.14114 0.00000 0.00231 0.00208 0.00439 -3.13766 D8 -1.04764 0.00000 0.00209 0.00174 0.00383 -1.04381 D9 1.04670 0.00000 0.00211 0.00166 0.00377 1.05047 D10 1.04677 0.00000 -0.00022 -0.00044 -0.00066 1.04611 D11 -1.04761 0.00000 0.00004 -0.00011 -0.00007 -1.04768 D12 3.14117 0.00000 -0.00014 -0.00005 -0.00019 3.14098 D13 3.14117 0.00000 -0.00024 -0.00049 -0.00073 3.14045 D14 1.04680 0.00000 0.00002 -0.00016 -0.00014 1.04665 D15 -1.04761 0.00000 -0.00016 -0.00010 -0.00026 -1.04788 D16 -1.04764 0.00000 -0.00023 -0.00039 -0.00061 -1.04825 D17 3.14117 0.00000 0.00004 -0.00006 -0.00003 3.14114 D18 1.04675 0.00000 -0.00014 0.00000 -0.00015 1.04661 D19 1.04695 0.00000 0.00019 0.00035 0.00054 1.04749 D20 3.14140 0.00000 0.00009 0.00018 0.00027 -3.14152 D21 -1.04736 0.00000 0.00029 0.00029 0.00057 -1.04679 D22 3.14134 0.00000 0.00030 0.00043 0.00073 -3.14111 D23 -1.04739 0.00000 0.00019 0.00027 0.00046 -1.04694 D24 1.04703 0.00000 0.00039 0.00037 0.00076 1.04779 D25 -1.04744 0.00000 0.00022 0.00034 0.00056 -1.04689 D26 1.04701 0.00000 0.00011 0.00017 0.00028 1.04728 D27 3.14143 0.00000 0.00031 0.00027 0.00059 -3.14117 D28 1.04697 0.00000 0.00002 0.00009 0.00011 1.04708 D29 -1.04749 0.00000 -0.00013 -0.00022 -0.00035 -1.04785 D30 3.14128 0.00000 -0.00017 -0.00006 -0.00023 3.14105 D31 3.14139 0.00000 0.00012 0.00030 0.00042 -3.14138 D32 1.04693 0.00000 -0.00003 -0.00002 -0.00005 1.04688 D33 -1.04749 0.00000 -0.00006 0.00014 0.00008 -1.04741 D34 -1.04740 0.00000 0.00010 0.00013 0.00023 -1.04717 D35 3.14132 0.00000 -0.00005 -0.00019 -0.00024 3.14108 D36 1.04690 0.00000 -0.00008 -0.00003 -0.00011 1.04679 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006369 0.000006 NO RMS Displacement 0.001443 0.000004 NO Predicted change in Energy=-1.140137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410226 0.929373 -1.483009 2 1 0 0.052076 1.962335 -1.488830 3 1 0 1.503447 0.931278 -1.492560 4 1 0 0.047071 0.421649 -2.380613 5 6 0 0.409687 0.929769 1.483189 6 1 0 0.049684 1.962105 1.490352 7 1 0 0.048695 0.420844 2.380945 8 1 0 1.502905 0.933966 1.491486 9 6 0 -2.011277 0.072885 -0.000304 10 1 0 -2.383764 -0.441341 -0.890316 11 1 0 -2.384032 -0.440594 0.890002 12 1 0 -2.383732 1.100810 -0.000751 13 6 0 0.410987 -1.639413 0.000140 14 1 0 1.504267 -1.648348 -0.000161 15 1 0 0.050838 -2.162351 0.890217 16 1 0 0.050606 -2.162104 -0.889910 17 15 0 -0.194758 0.073034 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093305 0.000000 3 H 1.093265 1.780328 0.000000 4 H 1.093324 1.780172 1.780279 0.000000 5 C 2.966198 3.166540 3.170393 3.913903 0.000000 6 H 3.168186 2.979183 3.474736 4.166219 1.093330 7 H 3.914007 4.165498 4.169039 4.761558 1.093292 8 H 3.168847 3.470552 2.984047 4.168341 1.093257 9 C 2.965748 3.169095 3.913688 3.166118 2.965817 10 H 3.168046 3.474074 4.166196 2.979042 3.913673 11 H 3.913549 4.167438 4.761421 4.165410 3.167749 12 H 3.167441 2.981572 4.167061 3.468977 3.167732 13 C 2.966209 3.913877 3.167029 3.169920 2.966502 14 H 3.168661 4.166776 2.980222 3.474890 3.169403 15 H 3.914092 4.761607 4.166322 4.168380 3.168847 16 H 3.168332 4.167698 3.470295 2.982950 3.914105 17 P 1.816317 2.418134 2.418386 2.418248 1.816268 6 7 8 9 10 6 H 0.000000 7 H 1.780068 0.000000 8 H 1.780146 1.780213 0.000000 9 C 3.168401 3.167792 3.913613 0.000000 10 H 4.167229 4.166698 4.761370 1.093296 0.000000 11 H 3.472227 2.980461 4.166471 1.093275 1.780318 12 H 2.981063 3.471532 4.166600 1.093322 1.780324 13 C 3.914358 3.169250 3.168387 2.966366 3.168426 14 H 4.168070 3.474178 2.982173 3.914294 4.167257 15 H 4.167889 2.982478 3.472348 3.168852 3.472673 16 H 4.761801 4.167748 4.167238 3.168271 2.981138 17 P 2.418495 2.418378 2.418145 1.816519 2.418514 11 12 13 14 15 11 H 0.000000 12 H 1.780272 0.000000 13 C 3.168778 3.913985 0.000000 14 H 4.167725 4.761766 1.093317 0.000000 15 H 2.982120 4.167634 1.093347 1.780289 0.000000 16 H 3.472629 4.166920 1.093284 1.780093 1.780127 17 P 2.418391 2.418250 1.816425 2.418645 2.418579 16 17 16 H 0.000000 17 P 2.418307 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017922 1.449310 1.094565 2 1 0 -0.996260 1.840795 1.210712 3 1 0 0.406600 1.169669 2.077397 4 1 0 0.654194 2.229858 0.668820 5 6 0 -1.064949 -1.285969 0.715127 6 1 0 -2.083985 -0.906145 0.827687 7 1 0 -1.081988 -2.162075 0.061343 8 1 0 -0.684758 -1.581422 1.696643 9 6 0 -0.642350 0.480363 -1.629558 10 1 0 -0.006551 1.254544 -2.067394 11 1 0 -0.656911 -0.387047 -2.294869 12 1 0 -1.659217 0.869254 -1.529062 13 6 0 1.689213 -0.643468 -0.180370 14 1 0 2.083872 -0.934713 0.796749 15 1 0 1.687342 -1.516668 -0.838342 16 1 0 2.336600 0.125158 -0.610920 17 15 0 0.000137 -0.000175 0.000176 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095364 3.3089789 3.3083850 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6783485829 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.896706 0.185540 0.072398 -0.395287 Ang= 52.54 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010640 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006974 0.000007499 -0.000026253 2 1 0.000014072 -0.000003627 -0.000001691 3 1 0.000010882 0.000016056 0.000003981 4 1 0.000018607 -0.000007635 0.000017791 5 6 0.000043216 0.000042202 0.000057984 6 1 -0.000007526 -0.000027268 -0.000042754 7 1 0.000003633 -0.000031292 -0.000013608 8 1 0.000028962 -0.000000420 0.000012745 9 6 0.000055349 0.000012732 0.000003920 10 1 0.000005738 0.000004127 0.000007173 11 1 -0.000013903 -0.000005913 0.000001993 12 1 -0.000004710 -0.000022862 0.000000345 13 6 0.000006223 -0.000042011 0.000028580 14 1 -0.000015083 0.000026918 0.000014884 15 1 0.000006013 0.000042308 -0.000016718 16 1 -0.000016898 0.000011546 -0.000015141 17 15 -0.000127600 -0.000022358 -0.000033230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127600 RMS 0.000028865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061039 RMS 0.000018473 Search for a local minimum. Step number 24 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= 5.37D-06 DEPred=-1.14D-08 R=-4.71D+02 Trust test=-4.71D+02 RLast= 1.18D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00022 0.00101 0.00703 0.02298 0.06111 Eigenvalues --- 0.07155 0.08766 0.09129 0.09165 0.09220 Eigenvalues --- 0.09343 0.09514 0.09841 0.10248 0.10653 Eigenvalues --- 0.12079 0.12768 0.15005 0.16096 0.16417 Eigenvalues --- 0.20101 0.21561 0.22727 0.23687 0.28404 Eigenvalues --- 0.28678 0.30077 0.32031 0.34879 0.36176 Eigenvalues --- 0.36817 0.37213 0.37700 0.38012 0.39489 Eigenvalues --- 0.40295 0.43608 0.48183 0.56725 0.66508 Eigenvalues --- 0.82075 1.14773 1.29655 2.14085 2.48051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.38247280D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.07970 -0.23223 1.43622 -0.21208 -0.07161 Iteration 1 RMS(Cart)= 0.00142318 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 3 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 2.06605 -0.00001 -0.00003 0.00000 -0.00003 2.06602 R2 2.06597 0.00001 0.00005 -0.00001 0.00004 2.06601 R3 2.06608 -0.00002 -0.00006 0.00000 -0.00005 2.06603 R4 3.43234 0.00002 0.00010 -0.00005 0.00005 3.43239 R5 2.06609 -0.00002 -0.00007 0.00001 -0.00006 2.06604 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06596 0.00003 0.00006 0.00000 0.00006 2.06602 R8 3.43225 0.00003 0.00015 -0.00007 0.00008 3.43233 R9 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R10 2.06599 0.00001 0.00003 0.00002 0.00004 2.06603 R11 2.06608 -0.00002 -0.00005 -0.00001 -0.00006 2.06602 R12 3.43272 -0.00004 -0.00024 -0.00006 -0.00030 3.43242 R13 2.06607 -0.00001 -0.00004 0.00001 -0.00003 2.06603 R14 2.06613 -0.00004 -0.00010 0.00000 -0.00010 2.06603 R15 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R16 3.43255 -0.00004 -0.00005 -0.00008 -0.00013 3.43242 A1 1.90274 -0.00001 -0.00012 -0.00001 -0.00013 1.90261 A2 1.90242 0.00001 0.00016 0.00002 0.00018 1.90259 A3 1.91844 0.00001 0.00016 0.00002 0.00018 1.91862 A4 1.90263 0.00000 -0.00003 0.00000 -0.00003 1.90260 A5 1.91880 0.00000 -0.00018 0.00003 -0.00015 1.91865 A6 1.91857 -0.00001 0.00001 -0.00005 -0.00004 1.91853 A7 1.90226 0.00005 0.00029 0.00003 0.00032 1.90258 A8 1.90243 0.00002 0.00018 0.00001 0.00019 1.90262 A9 1.91894 -0.00006 -0.00027 -0.00003 -0.00031 1.91864 A10 1.90258 0.00000 0.00000 0.00004 0.00004 1.90262 A11 1.91882 -0.00003 -0.00019 0.00001 -0.00018 1.91864 A12 1.91855 0.00003 0.00000 -0.00005 -0.00005 1.91851 A13 1.90272 -0.00001 -0.00012 0.00002 -0.00010 1.90262 A14 1.90267 0.00000 -0.00007 0.00002 -0.00005 1.90261 A15 1.91870 -0.00001 -0.00010 -0.00003 -0.00012 1.91858 A16 1.90261 -0.00001 0.00000 0.00000 0.00000 1.90261 A17 1.91856 0.00001 0.00002 0.00002 0.00004 1.91860 A18 1.91834 0.00002 0.00026 -0.00003 0.00023 1.91857 A19 1.90255 0.00002 0.00003 0.00003 0.00006 1.90261 A20 1.90233 0.00003 0.00026 0.00003 0.00029 1.90262 A21 1.91896 -0.00003 -0.00035 -0.00004 -0.00039 1.91857 A22 1.90234 0.00003 0.00024 0.00002 0.00026 1.90260 A23 1.91885 -0.00003 -0.00020 0.00001 -0.00019 1.91866 A24 1.91856 -0.00002 0.00002 -0.00004 -0.00001 1.91854 A25 1.91083 -0.00002 -0.00013 -0.00004 -0.00017 1.91065 A26 1.91020 0.00001 0.00038 -0.00001 0.00037 1.91058 A27 1.91072 0.00001 -0.00013 0.00000 -0.00013 1.91059 A28 1.91031 0.00002 0.00033 0.00003 0.00036 1.91067 A29 1.91103 -0.00001 -0.00038 0.00002 -0.00036 1.91067 A30 1.91071 -0.00001 -0.00007 0.00001 -0.00006 1.91065 D1 -1.04361 -0.00002 -0.00416 0.00013 -0.00403 -1.04764 D2 1.05024 0.00001 -0.00360 0.00013 -0.00347 1.04677 D3 -3.13867 0.00001 -0.00354 0.00014 -0.00340 3.14112 D4 1.05098 -0.00002 -0.00432 0.00015 -0.00418 1.04681 D5 -3.13835 0.00000 -0.00376 0.00015 -0.00362 3.14122 D6 -1.04407 0.00000 -0.00370 0.00015 -0.00354 -1.04762 D7 -3.13766 -0.00003 -0.00446 0.00013 -0.00434 3.14119 D8 -1.04381 0.00000 -0.00391 0.00013 -0.00378 -1.04758 D9 1.05047 0.00000 -0.00384 0.00013 -0.00371 1.04676 D10 1.04611 0.00001 0.00066 -0.00003 0.00063 1.04674 D11 -1.04768 -0.00001 0.00007 -0.00001 0.00006 -1.04761 D12 3.14098 0.00001 0.00019 -0.00005 0.00014 3.14112 D13 3.14045 0.00001 0.00073 -0.00002 0.00072 3.14116 D14 1.04665 -0.00001 0.00014 0.00001 0.00015 1.04680 D15 -1.04788 0.00000 0.00026 -0.00003 0.00023 -1.04765 D16 -1.04825 0.00001 0.00062 0.00000 0.00062 -1.04764 D17 3.14114 -0.00001 0.00003 0.00003 0.00005 3.14119 D18 1.04661 0.00000 0.00014 -0.00001 0.00013 1.04674 D19 1.04749 0.00000 -0.00055 0.00004 -0.00051 1.04698 D20 -3.14152 0.00001 -0.00028 0.00000 -0.00028 3.14138 D21 -1.04679 -0.00001 -0.00058 0.00004 -0.00054 -1.04733 D22 -3.14111 0.00000 -0.00074 0.00006 -0.00069 3.14139 D23 -1.04694 0.00000 -0.00047 0.00001 -0.00046 -1.04739 D24 1.04779 -0.00001 -0.00078 0.00006 -0.00072 1.04708 D25 -1.04689 0.00000 -0.00057 0.00005 -0.00052 -1.04740 D26 1.04728 0.00001 -0.00029 0.00001 -0.00028 1.04700 D27 -3.14117 -0.00001 -0.00060 0.00005 -0.00055 3.14147 D28 1.04708 -0.00001 -0.00011 -0.00004 -0.00015 1.04693 D29 -1.04785 0.00002 0.00036 0.00000 0.00037 -1.04748 D30 3.14105 0.00001 0.00024 -0.00005 0.00019 3.14124 D31 -3.14138 -0.00002 -0.00042 -0.00003 -0.00045 3.14136 D32 1.04688 0.00001 0.00005 0.00002 0.00007 1.04695 D33 -1.04741 0.00000 -0.00007 -0.00004 -0.00011 -1.04752 D34 -1.04717 -0.00001 -0.00023 -0.00003 -0.00026 -1.04743 D35 3.14108 0.00001 0.00024 0.00001 0.00026 3.14134 D36 1.04679 0.00000 0.00012 -0.00004 0.00008 1.04687 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006247 0.000006 NO RMS Displacement 0.001423 0.000004 NO Predicted change in Energy=-1.901066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410325 0.929381 -1.482991 2 1 0 0.049579 1.961412 -1.490841 3 1 0 1.503577 0.934186 -1.490343 4 1 0 0.050376 0.419462 -2.380607 5 6 0 0.410198 0.929480 1.483078 6 1 0 0.050213 1.961788 1.490375 7 1 0 0.049541 0.420213 2.380772 8 1 0 1.503452 0.933467 1.490806 9 6 0 -2.011473 0.073082 -0.000102 10 1 0 -2.383972 -0.440708 -0.890354 11 1 0 -2.384162 -0.440991 0.889915 12 1 0 -2.384127 1.100901 0.000022 13 6 0 0.410452 -1.639260 0.000067 14 1 0 1.503717 -1.647870 -0.000198 15 1 0 0.050392 -2.161896 0.890294 16 1 0 0.049954 -2.161923 -0.889959 17 15 0 -0.195114 0.073178 0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093287 1.780253 0.000000 4 H 1.093295 1.780251 1.780253 0.000000 5 C 2.966070 3.168458 3.168080 3.913777 0.000000 6 H 3.168036 2.981217 3.471730 4.166926 1.093299 7 H 3.913832 4.167095 4.167003 4.761378 1.093289 8 H 3.168346 3.472843 2.981149 4.166949 1.093288 9 C 2.966027 3.167969 3.913808 3.168281 2.966097 10 H 3.168037 3.471734 4.166936 2.981073 3.913819 11 H 3.913791 4.166850 4.761434 4.166974 3.168356 12 H 3.168235 2.980953 4.166920 3.472544 3.168138 13 C 2.966038 3.913806 3.168417 3.167901 2.966099 14 H 3.168029 4.166947 2.981198 3.471657 3.168378 15 H 3.913826 4.761457 4.167121 4.166797 3.168195 16 H 3.168236 4.166887 3.472660 2.980869 3.913803 17 P 1.816342 2.418286 2.418305 2.418217 1.816311 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780266 1.780260 0.000000 9 C 3.168482 3.168096 3.913792 0.000000 10 H 4.167147 4.166945 4.761339 1.093291 0.000000 11 H 3.472762 2.981146 4.166983 1.093297 1.780269 12 H 2.981324 3.471894 4.166983 1.093290 1.780260 13 C 3.913865 3.168507 3.167945 2.966114 3.168309 14 H 4.167026 3.472838 2.981005 3.913851 4.166982 15 H 4.167118 2.981411 3.471782 3.168472 3.472654 16 H 4.761406 4.167146 4.166790 3.168055 2.981037 17 P 2.418276 2.418275 2.418167 1.816359 2.418269 11 12 13 14 15 11 H 0.000000 12 H 1.780264 0.000000 13 C 3.168209 3.913842 0.000000 14 H 4.167068 4.761415 1.093298 0.000000 15 H 2.981370 4.167171 1.093296 1.780267 0.000000 16 H 3.471956 4.166874 1.093290 1.780267 1.780253 17 P 2.418292 2.418263 1.816357 2.418270 2.418333 16 17 16 H 0.000000 17 P 2.418238 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022135 0.658070 1.692762 2 1 0 -0.990540 0.456361 2.158372 3 1 0 0.764181 0.184820 2.286914 4 1 0 0.146318 1.738161 1.674805 5 6 0 -0.280150 -1.794072 0.044127 6 1 0 -1.249514 -2.008735 0.501903 7 1 0 -0.268733 -2.198153 -0.971682 8 1 0 0.505418 -2.279501 0.629380 9 6 0 -1.310750 0.793673 -0.975271 10 1 0 -1.149337 1.874531 -1.006516 11 1 0 -1.304048 0.402898 -1.996323 12 1 0 -2.285550 0.592067 -0.523160 13 6 0 1.613034 0.342371 -0.761609 14 1 0 2.407955 -0.131990 -0.179902 15 1 0 1.634713 -0.051060 -1.781432 16 1 0 1.789182 1.420944 -0.792167 17 15 0 -0.000002 -0.000039 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091984 3.3091905 3.3090859 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6851911940 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.932393 -0.264328 -0.139983 -0.202924 Ang= -42.38 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007536 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000690 0.000000814 -0.000011640 2 1 -0.000000129 -0.000001406 0.000003792 3 1 0.000002391 -0.000001529 -0.000000209 4 1 0.000004275 0.000003189 -0.000006029 5 6 0.000007676 0.000010741 0.000014508 6 1 0.000003148 -0.000002465 -0.000000139 7 1 0.000000124 -0.000003589 0.000000662 8 1 0.000003534 0.000004839 0.000007574 9 6 -0.000002867 -0.000002517 0.000005606 10 1 -0.000004834 -0.000000409 0.000000356 11 1 0.000000001 0.000001925 -0.000003675 12 1 -0.000004049 -0.000000682 -0.000000926 13 6 0.000003210 -0.000005868 0.000003299 14 1 -0.000002386 -0.000002090 0.000001575 15 1 0.000001199 0.000000962 -0.000002726 16 1 0.000003186 0.000002517 -0.000002960 17 15 -0.000015169 -0.000004432 -0.000009067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015169 RMS 0.000004996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027774 RMS 0.000004815 Search for a local minimum. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 3.10D-06 DEPred=-1.90D-07 R=-1.63D+01 Trust test=-1.63D+01 RLast= 1.16D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00090 0.00223 0.01296 0.03477 0.05906 Eigenvalues --- 0.07291 0.08856 0.09130 0.09180 0.09240 Eigenvalues --- 0.09335 0.09520 0.09851 0.10493 0.11245 Eigenvalues --- 0.12599 0.14965 0.16069 0.16199 0.16749 Eigenvalues --- 0.18542 0.20042 0.23044 0.24572 0.25590 Eigenvalues --- 0.28906 0.30051 0.32060 0.33707 0.36031 Eigenvalues --- 0.36349 0.37196 0.37389 0.37853 0.39407 Eigenvalues --- 0.40229 0.42169 0.47788 0.54749 0.57482 Eigenvalues --- 0.78572 1.08433 1.28061 1.35873 2.15676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.19895281D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22335 0.05666 0.24415 0.10947 0.36637 Iteration 1 RMS(Cart)= 0.00004603 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 -0.00001 0.00000 0.00000 2.06602 R2 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43239 0.00001 0.00004 0.00002 0.00006 3.43245 R5 2.06604 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43233 0.00003 0.00005 0.00002 0.00006 3.43239 R9 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R10 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R11 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R12 3.43242 0.00001 0.00006 0.00001 0.00007 3.43249 R13 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R16 3.43242 0.00001 0.00006 0.00000 0.00006 3.43248 A1 1.90261 0.00000 0.00001 0.00000 0.00001 1.90262 A2 1.90259 0.00000 -0.00002 0.00001 -0.00001 1.90258 A3 1.91862 -0.00001 -0.00004 0.00000 -0.00004 1.91858 A4 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A5 1.91865 0.00000 -0.00002 0.00001 -0.00001 1.91864 A6 1.91853 0.00001 0.00006 -0.00001 0.00006 1.91858 A7 1.90258 0.00000 -0.00002 0.00001 -0.00001 1.90257 A8 1.90262 -0.00001 -0.00001 -0.00001 -0.00001 1.90260 A9 1.91864 0.00000 0.00003 -0.00001 0.00002 1.91865 A10 1.90262 0.00000 -0.00003 0.00001 -0.00002 1.90260 A11 1.91864 0.00000 -0.00002 -0.00001 -0.00002 1.91862 A12 1.91851 0.00001 0.00004 0.00001 0.00005 1.91855 A13 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A14 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A15 1.91858 0.00001 0.00002 -0.00001 0.00001 1.91859 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.91860 0.00000 -0.00002 0.00000 -0.00002 1.91858 A18 1.91857 0.00000 0.00002 -0.00001 0.00002 1.91859 A19 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90260 A20 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90260 A21 1.91857 0.00000 0.00002 0.00000 0.00002 1.91860 A22 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A23 1.91866 0.00000 0.00001 -0.00001 0.00000 1.91866 A24 1.91854 0.00000 0.00001 -0.00001 0.00000 1.91855 A25 1.91065 0.00000 0.00004 -0.00001 0.00003 1.91068 A26 1.91058 0.00000 0.00001 0.00000 0.00001 1.91058 A27 1.91059 0.00000 0.00000 0.00001 0.00001 1.91060 A28 1.91067 0.00000 -0.00003 0.00000 -0.00003 1.91064 A29 1.91067 0.00000 -0.00001 0.00001 0.00000 1.91067 A30 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 D1 -1.04764 0.00000 0.00000 0.00003 0.00003 -1.04761 D2 1.04677 0.00000 -0.00001 0.00003 0.00002 1.04679 D3 3.14112 0.00000 -0.00001 0.00003 0.00001 3.14113 D4 1.04681 0.00000 -0.00002 0.00004 0.00002 1.04682 D5 3.14122 0.00000 -0.00003 0.00004 0.00000 3.14122 D6 -1.04762 0.00000 -0.00003 0.00003 0.00000 -1.04762 D7 3.14119 0.00000 0.00001 0.00003 0.00003 3.14122 D8 -1.04758 0.00000 0.00000 0.00002 0.00002 -1.04756 D9 1.04676 0.00000 -0.00001 0.00002 0.00001 1.04678 D10 1.04674 0.00000 0.00001 -0.00002 -0.00001 1.04674 D11 -1.04761 0.00000 0.00000 -0.00002 -0.00001 -1.04763 D12 3.14112 0.00000 0.00004 -0.00002 0.00002 3.14114 D13 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D14 1.04680 0.00000 -0.00001 -0.00002 -0.00003 1.04677 D15 -1.04765 0.00000 0.00002 -0.00001 0.00001 -1.04764 D16 -1.04764 0.00000 -0.00002 -0.00001 -0.00003 -1.04766 D17 3.14119 0.00000 -0.00003 0.00000 -0.00004 3.14116 D18 1.04674 0.00000 0.00000 0.00000 0.00000 1.04674 D19 1.04698 0.00000 -0.00002 0.00003 0.00001 1.04699 D20 3.14138 0.00000 0.00001 0.00001 0.00003 3.14141 D21 -1.04733 0.00000 -0.00002 0.00002 0.00000 -1.04733 D22 3.14139 0.00000 -0.00003 0.00003 -0.00001 3.14138 D23 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D24 1.04708 0.00000 -0.00004 0.00002 -0.00002 1.04706 D25 -1.04740 0.00000 -0.00003 0.00003 -0.00001 -1.04741 D26 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D27 3.14147 0.00000 -0.00004 0.00002 -0.00002 3.14145 D28 1.04693 0.00000 0.00004 0.00000 0.00004 1.04697 D29 -1.04748 0.00000 -0.00001 0.00001 0.00000 -1.04748 D30 3.14124 0.00000 0.00004 0.00000 0.00004 3.14128 D31 3.14136 0.00000 0.00003 0.00001 0.00004 3.14140 D32 1.04695 0.00000 -0.00001 0.00001 0.00000 1.04695 D33 -1.04752 0.00000 0.00004 0.00001 0.00005 -1.04747 D34 -1.04743 0.00000 0.00003 0.00000 0.00003 -1.04740 D35 3.14134 0.00000 -0.00001 0.00001 0.00000 3.14134 D36 1.04687 0.00000 0.00004 0.00000 0.00004 1.04691 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.951520D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410337 0.929393 -1.483050 2 1 0 0.049589 1.961421 -1.490861 3 1 0 1.503592 0.934187 -1.490403 4 1 0 0.050391 0.419519 -2.380694 5 6 0 0.410203 0.929500 1.483099 6 1 0 0.050221 1.961808 1.490415 7 1 0 0.049511 0.420217 2.380772 8 1 0 1.503456 0.933499 1.490897 9 6 0 -2.011491 0.073084 -0.000090 10 1 0 -2.384017 -0.440721 -0.890325 11 1 0 -2.384140 -0.440990 0.889937 12 1 0 -2.384169 1.100898 0.000038 13 6 0 0.410463 -1.639289 0.000068 14 1 0 1.503724 -1.647937 -0.000171 15 1 0 0.050373 -2.161921 0.890287 16 1 0 0.049980 -2.161956 -0.889962 17 15 0 -0.195096 0.073187 0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093290 1.780262 0.000000 4 H 1.093297 1.780243 1.780251 0.000000 5 C 2.966149 3.168492 3.168160 3.913878 0.000000 6 H 3.168132 2.981276 3.471825 4.167030 1.093297 7 H 3.913895 4.167115 4.167074 4.761466 1.093290 8 H 3.168483 3.472928 2.981300 4.167108 1.093288 9 C 2.966090 3.168007 3.913865 3.168383 2.966126 10 H 3.168114 3.471796 4.167009 2.981200 3.913862 11 H 3.913837 4.166872 4.761470 4.167067 3.168350 12 H 3.168316 2.981016 4.167000 3.472642 3.168179 13 C 2.966103 3.913849 3.168472 3.168023 2.966153 14 H 3.168131 4.167029 2.981301 3.471807 3.168448 15 H 3.913889 4.761493 4.167183 4.166911 3.168247 16 H 3.168289 4.166932 3.472697 2.980990 3.913858 17 P 1.816372 2.418284 2.418325 2.418290 1.816345 6 7 8 9 10 6 H 0.000000 7 H 1.780235 0.000000 8 H 1.780256 1.780251 0.000000 9 C 3.168524 3.168081 3.913849 0.000000 10 H 4.167204 4.166935 4.761423 1.093293 0.000000 11 H 3.472770 2.981095 4.166987 1.093292 1.780262 12 H 2.981383 3.471890 4.167050 1.093294 1.780263 13 C 3.913925 3.168533 3.168035 2.966156 3.168357 14 H 4.167107 3.472879 2.981124 3.913905 4.167047 15 H 4.167169 2.981440 3.471860 3.168486 3.472660 16 H 4.761473 4.167171 4.166884 3.168113 2.981106 17 P 2.418320 2.418289 2.418234 1.816396 2.418313 11 12 13 14 15 11 H 0.000000 12 H 1.780265 0.000000 13 C 3.168217 3.913897 0.000000 14 H 4.167074 4.761492 1.093295 0.000000 15 H 2.981352 4.167197 1.093297 1.780259 0.000000 16 H 3.471989 4.166941 1.093289 1.780257 1.780248 17 P 2.418306 2.418311 1.816391 2.418317 2.418366 16 17 16 H 0.000000 17 P 2.418272 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762385 0.755397 1.465369 2 1 0 0.076751 1.482083 1.909346 3 1 0 0.992060 -0.015877 2.205415 4 1 0 1.687590 1.264965 1.183176 5 6 0 -1.534733 -0.843175 0.482588 6 1 0 -2.232090 -0.125060 0.922253 7 1 0 -2.000353 -1.300461 -0.394550 8 1 0 -1.316316 -1.622973 1.217086 9 6 0 -0.376755 1.291622 -1.220243 10 1 0 0.542452 1.804367 -1.515946 11 1 0 -0.836072 0.844795 -2.106055 12 1 0 -1.068493 2.020609 -0.789702 13 6 0 1.149131 -1.203812 -0.727732 14 1 0 1.381333 -1.984994 0.001056 15 1 0 0.697387 -1.663536 -1.610840 16 1 0 2.075974 -0.703742 -1.021285 17 15 0 -0.000026 -0.000025 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090881 3.3090607 3.3089776 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812059613 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.892900 0.128430 -0.029095 0.430568 Ang= 53.52 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010832 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002643 0.000002070 0.000000186 2 1 0.000003745 0.000004395 -0.000001803 3 1 0.000000003 -0.000001781 0.000003889 4 1 -0.000004636 0.000000969 0.000002297 5 6 0.000003376 0.000008465 0.000008401 6 1 0.000001175 -0.000007662 -0.000002590 7 1 -0.000004098 -0.000002358 -0.000004085 8 1 0.000003338 0.000004043 0.000006400 9 6 0.000012582 -0.000007667 -0.000000689 10 1 0.000004583 0.000002251 0.000000053 11 1 -0.000000559 -0.000000484 0.000002239 12 1 -0.000006253 -0.000003087 0.000000847 13 6 0.000008440 0.000002902 0.000000897 14 1 -0.000003085 0.000000754 0.000000934 15 1 -0.000000514 0.000003635 -0.000001919 16 1 0.000005986 -0.000006522 -0.000003664 17 15 -0.000021440 0.000000078 -0.000011394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021440 RMS 0.000005442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011637 RMS 0.000003949 Search for a local minimum. Step number 26 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.30D-06 DEPred=-3.95D-09 R= 8.34D+02 TightC=F SS= 1.41D+00 RLast= 2.21D-04 DXNew= 8.4090D-02 6.6155D-04 Trust test= 8.34D+02 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- -4.68700 0.00000 0.00083 0.00726 0.02278 Eigenvalues --- 0.04385 0.06079 0.07133 0.08251 0.09044 Eigenvalues --- 0.09153 0.09169 0.09382 0.09438 0.09704 Eigenvalues --- 0.09990 0.11405 0.12349 0.14216 0.15631 Eigenvalues --- 0.16987 0.17361 0.18316 0.22008 0.23372 Eigenvalues --- 0.27453 0.29756 0.31247 0.33551 0.34865 Eigenvalues --- 0.36660 0.37099 0.37273 0.37692 0.38122 Eigenvalues --- 0.39003 0.40506 0.47689 0.51369 0.65913 Eigenvalues --- 0.69338 0.82424 1.15075 1.48825 2.62748 Eigenvalue 2 is 4.78D-08 Eigenvector: D1 D3 D7 D9 D2 1 -0.31973 -0.31116 -0.30754 -0.29897 -0.29766 D4 D8 D6 D5 A24 1 -0.29197 -0.28547 -0.28340 -0.26989 0.12604 Use linear search instead of GDIIS. RFO step: Lambda=-4.68700471D+00 EMin=-4.68700471D+00 I= 1 Eig= -4.69D+00 Dot1= -3.13D-06 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.13D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.90D-07. Quartic linear search produced a step of 0.00005. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02059152 RMS(Int)= 0.00038688 Iteration 2 RMS(Cart)= 0.00036931 RMS(Int)= 0.00014817 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00603 -0.00603 2.05999 R2 2.06602 0.00000 0.00000 0.00272 0.00272 2.06874 R3 2.06603 0.00000 0.00000 -0.01370 -0.01370 2.05233 R4 3.43245 0.00000 0.00000 0.00737 0.00737 3.43982 R5 2.06603 -0.00001 0.00000 -0.01325 -0.01325 2.05278 R6 2.06602 0.00000 0.00000 -0.01052 -0.01052 2.05550 R7 2.06602 0.00000 0.00000 0.01949 0.01949 2.08550 R8 3.43239 0.00001 0.00000 0.01959 0.01959 3.45198 R9 2.06602 0.00000 0.00000 -0.01180 -0.01180 2.05422 R10 2.06602 0.00000 0.00000 -0.01300 -0.01300 2.05303 R11 2.06603 0.00000 0.00000 -0.01220 -0.01220 2.05383 R12 3.43249 -0.00001 0.00000 -0.01862 -0.01862 3.41388 R13 2.06603 0.00000 0.00000 -0.02471 -0.02471 2.04132 R14 2.06603 0.00000 0.00000 -0.01547 -0.01547 2.05056 R15 2.06602 0.00000 0.00000 0.00117 0.00117 2.06719 R16 3.43248 0.00000 0.00000 0.01368 0.01368 3.44617 A1 1.90262 0.00000 0.00000 0.00291 0.00292 1.90554 A2 1.90258 0.00000 0.00000 0.01455 0.01453 1.91711 A3 1.91858 0.00001 0.00000 0.00472 0.00472 1.92330 A4 1.90259 0.00001 0.00000 0.01876 0.01857 1.92117 A5 1.91864 -0.00001 0.00000 -0.00540 -0.00548 1.91316 A6 1.91858 -0.00001 0.00000 -0.03494 -0.03504 1.88354 A7 1.90257 0.00000 0.00000 0.02892 0.02823 1.93080 A8 1.90260 0.00000 0.00000 -0.00515 -0.00489 1.89772 A9 1.91865 0.00000 0.00000 -0.02641 -0.02659 1.89207 A10 1.90260 0.00000 0.00000 0.00387 0.00429 1.90689 A11 1.91862 -0.00001 0.00000 -0.03959 -0.03970 1.87893 A12 1.91855 0.00001 0.00000 0.03880 0.03914 1.95769 A13 1.90261 0.00000 0.00000 -0.00119 -0.00108 1.90153 A14 1.90261 0.00000 0.00000 -0.01815 -0.01836 1.88425 A15 1.91859 -0.00001 0.00000 0.02173 0.02167 1.94026 A16 1.90262 0.00000 0.00000 -0.00181 -0.00173 1.90089 A17 1.91858 0.00000 0.00000 -0.01798 -0.01788 1.90070 A18 1.91859 0.00001 0.00000 0.01705 0.01698 1.93557 A19 1.90260 0.00000 0.00000 0.00673 0.00664 1.90924 A20 1.90260 0.00000 0.00000 -0.02084 -0.02102 1.88158 A21 1.91860 0.00000 0.00000 0.00088 0.00074 1.91934 A22 1.90259 0.00000 0.00000 -0.00551 -0.00523 1.89736 A23 1.91866 -0.00001 0.00000 -0.02654 -0.02643 1.89223 A24 1.91855 0.00001 0.00000 0.04496 0.04500 1.96355 A25 1.91068 0.00000 0.00000 -0.01003 -0.01004 1.90064 A26 1.91058 0.00000 0.00000 0.00529 0.00530 1.91588 A27 1.91060 0.00000 0.00000 -0.00379 -0.00383 1.90676 A28 1.91064 0.00000 0.00000 0.00224 0.00225 1.91289 A29 1.91067 0.00000 0.00000 -0.00007 -0.00013 1.91054 A30 1.91063 0.00000 0.00000 0.00637 0.00637 1.91701 D1 -1.04761 0.00000 0.00000 -0.00225 -0.00222 -1.04983 D2 1.04679 0.00000 0.00000 -0.00241 -0.00240 1.04439 D3 3.14113 0.00000 0.00000 0.00631 0.00630 -3.13575 D4 1.04682 0.00000 0.00000 0.00092 0.00089 1.04771 D5 3.14122 0.00000 0.00000 0.00076 0.00070 -3.14126 D6 -1.04762 0.00000 0.00000 0.00948 0.00941 -1.03821 D7 3.14122 0.00000 0.00000 -0.00124 -0.00118 3.14004 D8 -1.04756 0.00000 0.00000 -0.00141 -0.00136 -1.04893 D9 1.04678 0.00000 0.00000 0.00732 0.00734 1.05412 D10 1.04674 0.00000 0.00000 0.00936 0.00910 1.05583 D11 -1.04763 0.00000 0.00000 0.00766 0.00740 -1.04023 D12 3.14114 0.00000 0.00000 -0.00147 -0.00173 3.13941 D13 3.14114 0.00000 0.00000 0.00365 0.00395 -3.13809 D14 1.04677 0.00000 0.00000 0.00194 0.00225 1.04902 D15 -1.04764 0.00000 0.00000 -0.00719 -0.00688 -1.05452 D16 -1.04766 0.00000 0.00000 0.00794 0.00789 -1.03977 D17 3.14116 0.00000 0.00000 0.00623 0.00619 -3.13584 D18 1.04674 0.00000 0.00000 -0.00290 -0.00294 1.04380 D19 1.04699 0.00000 0.00000 0.00538 0.00547 1.05246 D20 3.14141 0.00000 0.00000 -0.00230 -0.00222 3.13919 D21 -1.04733 0.00000 0.00000 0.00288 0.00296 -1.04438 D22 3.14138 0.00000 0.00000 0.00626 0.00626 -3.13554 D23 -1.04738 0.00000 0.00000 -0.00142 -0.00142 -1.04880 D24 1.04706 0.00000 0.00000 0.00377 0.00375 1.05081 D25 -1.04741 0.00000 0.00000 0.00344 0.00337 -1.04404 D26 1.04701 0.00000 0.00000 -0.00423 -0.00431 1.04270 D27 3.14145 0.00000 0.00000 0.00095 0.00086 -3.14087 D28 1.04697 0.00000 0.00000 -0.00187 -0.00185 1.04512 D29 -1.04748 0.00000 0.00000 0.01278 0.01281 -1.03467 D30 3.14128 0.00000 0.00000 0.00618 0.00620 -3.13571 D31 3.14140 0.00000 0.00000 -0.00967 -0.00957 3.13183 D32 1.04695 0.00000 0.00000 0.00498 0.00509 1.05204 D33 -1.04747 0.00000 0.00000 -0.00162 -0.00153 -1.04900 D34 -1.04740 0.00000 0.00000 -0.00491 -0.00503 -1.05243 D35 3.14134 0.00000 0.00000 0.00975 0.00963 -3.13222 D36 1.04691 0.00000 0.00000 0.00314 0.00302 1.04993 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.080242 0.000006 NO RMS Displacement 0.020616 0.000004 NO Predicted change in Energy=-3.660691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412984 0.936699 -1.483177 2 1 0 0.059757 1.967951 -1.491388 3 1 0 1.507702 0.931501 -1.482730 4 1 0 0.038061 0.411651 -2.356822 5 6 0 0.415299 0.934230 1.484012 6 1 0 0.042169 1.954323 1.469860 7 1 0 0.039182 0.400681 2.354069 8 1 0 1.517932 0.960684 1.521865 9 6 0 -2.009346 0.078848 -0.000550 10 1 0 -2.405027 -0.426126 -0.878111 11 1 0 -2.361297 -0.433927 0.890229 12 1 0 -2.393903 1.095372 0.003022 13 6 0 0.410671 -1.644087 -0.010986 14 1 0 1.490868 -1.649990 -0.006947 15 1 0 0.044329 -2.142736 0.880423 16 1 0 0.076360 -2.204418 -0.888997 17 15 0 -0.202813 0.073242 -0.003773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090099 0.000000 3 H 1.094731 1.780688 0.000000 4 H 1.086047 1.780875 1.787211 0.000000 5 C 2.967191 3.169858 3.161473 3.894535 0.000000 6 H 3.145392 2.961332 3.451339 4.125936 1.086285 7 H 3.892493 4.152626 4.142385 4.710904 1.087722 8 H 3.201837 3.495791 3.004754 4.187561 1.103599 9 C 2.966778 3.173720 3.910691 3.139212 2.968924 10 H 3.188194 3.490398 4.185471 2.976094 3.922300 11 H 3.899783 4.159643 4.739672 4.124957 3.151812 12 H 3.180029 3.002517 4.178138 3.456992 3.179767 13 C 2.971163 3.919382 3.162778 3.141313 2.980397 14 H 3.167341 4.164269 2.973603 3.447161 3.171435 15 H 3.899415 4.745891 4.144501 4.123675 3.157477 16 H 3.214496 4.215664 3.497892 2.999966 3.949325 17 P 1.820274 2.423193 2.418632 2.389431 1.826710 6 7 8 9 10 6 H 0.000000 7 H 1.787635 0.000000 8 H 1.779859 1.786860 0.000000 9 C 3.144555 3.137559 3.941710 0.000000 10 H 4.143462 4.135790 4.803409 1.087049 0.000000 11 H 3.437493 2.932865 4.170411 1.086415 1.768899 12 H 2.970498 3.453972 4.198509 1.086838 1.758259 13 C 3.908613 3.148423 3.218772 2.970707 3.188024 14 H 4.155810 3.447759 3.025495 3.903898 4.175496 15 H 4.139243 2.939494 3.494878 3.151053 3.469660 16 H 4.781266 4.159976 4.231815 3.217579 3.052823 17 P 2.402098 2.392739 2.464972 1.806545 2.421484 11 12 13 14 15 11 H 0.000000 12 H 1.768320 0.000000 13 C 3.156024 3.920520 0.000000 14 H 4.137984 4.756948 1.080220 0.000000 15 H 2.950790 4.147307 1.085112 1.767116 0.000000 16 H 3.498923 4.217407 1.093909 1.756768 1.770785 17 P 2.390715 2.417783 1.823633 2.416215 2.398634 16 17 16 H 0.000000 17 P 2.459532 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398127 -0.585273 1.675467 2 1 0 -1.423571 -0.320593 1.933783 3 1 0 -0.286250 -1.673484 1.716905 4 1 0 0.290569 -0.113012 2.369848 5 6 0 -1.141935 -0.774447 -1.190748 6 1 0 -2.157083 -0.488657 -0.930340 7 1 0 -0.883806 -0.410220 -2.182639 8 1 0 -1.069171 -1.875560 -1.177010 9 6 0 -0.181797 1.802538 -0.071912 10 1 0 0.486526 2.293993 0.630577 11 1 0 0.053477 2.139673 -1.077538 12 1 0 -1.199085 2.098875 0.170012 13 6 0 1.716340 -0.457830 -0.407943 14 1 0 1.826573 -1.531766 -0.370727 15 1 0 1.936447 -0.107617 -1.411124 16 1 0 2.444077 -0.022698 0.283213 17 15 0 0.000961 0.006743 0.001058 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3140428 3.3021743 3.2938281 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6377995328 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.43D-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= 0.000000 0.000000 0.000000 Rot= 0.867270 -0.377926 0.315027 -0.075974 Ang= -59.71 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.825752089 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732310 -0.002471313 0.005928973 2 1 -0.000929511 0.001593619 -0.000509899 3 1 -0.001266359 -0.000365203 -0.001040071 4 1 0.000131906 -0.000272044 -0.005868226 5 6 0.004516308 -0.006127065 -0.005383627 6 1 -0.002160964 0.004114090 0.002393805 7 1 -0.000567368 0.001342519 0.005277240 8 1 -0.006976661 -0.002075255 -0.002443812 9 6 -0.000613992 0.000006990 0.001309098 10 1 0.000406426 -0.003229646 -0.003587441 11 1 -0.002861033 -0.002210091 0.003708007 12 1 -0.000077314 0.004763706 0.000982333 13 6 -0.007225414 0.002747034 -0.002771835 14 1 0.008977218 0.001051369 0.001549869 15 1 -0.000814371 -0.003849424 0.004639256 16 1 -0.002522541 0.002999752 -0.000353945 17 15 0.011251360 0.001980963 -0.003829726 ------------------------------------------------------------------- Cartesian Forces: Max 0.011251360 RMS 0.003734387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008975979 RMS 0.002551134 Search for a local minimum. Step number 27 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 ITU= 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99896. Iteration 1 RMS(Cart)= 0.02056033 RMS(Int)= 0.00035516 Iteration 2 RMS(Cart)= 0.00036997 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00181 0.00603 0.00000 0.00603 2.06602 R2 2.06874 -0.00126 -0.00272 0.00000 -0.00272 2.06602 R3 2.05233 0.00481 0.01368 0.00000 0.01368 2.06601 R4 3.43982 0.00004 -0.00737 0.00000 -0.00737 3.43245 R5 2.05278 0.00457 0.01323 0.00000 0.01323 2.06602 R6 2.05550 0.00376 0.01052 0.00000 0.01052 2.06601 R7 2.08550 -0.00710 -0.01947 0.00000 -0.01947 2.06603 R8 3.45198 -0.00318 -0.01957 0.00000 -0.01957 3.43241 R9 2.05422 0.00425 0.01179 0.00000 0.01179 2.06602 R10 2.05303 0.00501 0.01298 0.00000 0.01298 2.06601 R11 2.05383 0.00449 0.01219 0.00000 0.01219 2.06602 R12 3.41388 0.00315 0.01859 0.00000 0.01859 3.43247 R13 2.04132 0.00898 0.02469 0.00000 0.02469 2.06601 R14 2.05056 0.00586 0.01545 0.00000 0.01545 2.06601 R15 2.06719 -0.00048 -0.00117 0.00000 -0.00117 2.06602 R16 3.44617 -0.00332 -0.01366 0.00000 -0.01366 3.43251 A1 1.90554 -0.00009 -0.00292 0.00000 -0.00292 1.90262 A2 1.91711 -0.00197 -0.01452 0.00000 -0.01452 1.90259 A3 1.92330 -0.00049 -0.00469 0.00000 -0.00469 1.91861 A4 1.92117 -0.00242 -0.01855 0.00000 -0.01855 1.90262 A5 1.91316 0.00026 0.00547 0.00000 0.00547 1.91862 A6 1.88354 0.00473 0.03500 0.00000 0.03500 1.91854 A7 1.93080 -0.00370 -0.02823 0.00000 -0.02823 1.90257 A8 1.89772 0.00118 0.00488 0.00000 0.00488 1.90260 A9 1.89207 0.00260 0.02658 0.00000 0.02658 1.91865 A10 1.90689 -0.00039 -0.00430 0.00000 -0.00431 1.90259 A11 1.87893 0.00580 0.03968 0.00000 0.03968 1.91861 A12 1.95769 -0.00557 -0.03911 0.00000 -0.03911 1.91858 A13 1.90153 0.00004 0.00107 0.00000 0.00107 1.90260 A14 1.88425 0.00255 0.01833 0.00000 0.01833 1.90258 A15 1.94026 -0.00295 -0.02163 0.00000 -0.02163 1.91863 A16 1.90089 -0.00017 0.00172 0.00000 0.00172 1.90261 A17 1.90070 0.00262 0.01787 0.00000 0.01787 1.91857 A18 1.93557 -0.00205 -0.01695 0.00000 -0.01695 1.91861 A19 1.90924 -0.00092 -0.00665 0.00000 -0.00665 1.90259 A20 1.88158 0.00331 0.02098 0.00000 0.02098 1.90256 A21 1.91934 -0.00091 -0.00072 0.00000 -0.00072 1.91862 A22 1.89736 0.00093 0.00521 0.00000 0.00521 1.90257 A23 1.89223 0.00324 0.02640 0.00000 0.02640 1.91863 A24 1.96355 -0.00561 -0.04493 0.00000 -0.04493 1.91862 A25 1.90064 0.00133 0.01005 0.00000 0.01005 1.91069 A26 1.91588 -0.00013 -0.00529 0.00000 -0.00529 1.91059 A27 1.90676 0.00000 0.00382 0.00000 0.00382 1.91059 A28 1.91289 -0.00093 -0.00224 0.00000 -0.00224 1.91064 A29 1.91054 -0.00040 0.00011 0.00000 0.00011 1.91065 A30 1.91701 0.00014 -0.00637 0.00000 -0.00637 1.91064 D1 -1.04983 0.00039 0.00213 0.00000 0.00213 -1.04770 D2 1.04439 -0.00001 0.00233 0.00000 0.00233 1.04671 D3 -3.13575 0.00008 -0.00638 0.00000 -0.00638 3.14106 D4 1.04771 0.00014 -0.00097 0.00000 -0.00097 1.04674 D5 -3.14126 -0.00026 -0.00078 0.00000 -0.00078 3.14115 D6 -1.03821 -0.00016 -0.00948 0.00000 -0.00948 -1.04769 D7 3.14004 0.00019 0.00109 0.00000 0.00109 3.14114 D8 -1.04893 -0.00022 0.00129 0.00000 0.00129 -1.04764 D9 1.05412 -0.00012 -0.00741 0.00000 -0.00741 1.04671 D10 1.05583 -0.00036 -0.00905 0.00000 -0.00905 1.04678 D11 -1.04023 -0.00045 -0.00737 0.00000 -0.00737 -1.04760 D12 3.13941 0.00020 0.00176 0.00000 0.00176 3.14116 D13 -3.13809 -0.00005 -0.00391 0.00000 -0.00391 3.14118 D14 1.04902 -0.00014 -0.00222 0.00000 -0.00222 1.04680 D15 -1.05452 0.00051 0.00690 0.00000 0.00690 -1.04762 D16 -1.03977 -0.00009 -0.00786 0.00000 -0.00786 -1.04763 D17 -3.13584 -0.00018 -0.00617 0.00000 -0.00617 3.14117 D18 1.04380 0.00047 0.00295 0.00000 0.00295 1.04675 D19 1.05246 -0.00034 -0.00550 0.00000 -0.00550 1.04695 D20 3.13919 0.00063 0.00220 0.00000 0.00220 3.14139 D21 -1.04438 -0.00035 -0.00298 0.00000 -0.00298 -1.04736 D22 -3.13554 -0.00042 -0.00630 0.00000 -0.00630 3.14135 D23 -1.04880 0.00055 0.00141 0.00000 0.00141 -1.04740 D24 1.05081 -0.00043 -0.00378 0.00000 -0.00378 1.04704 D25 -1.04404 -0.00022 -0.00340 0.00000 -0.00340 -1.04744 D26 1.04270 0.00075 0.00430 0.00000 0.00430 1.04700 D27 -3.14087 -0.00023 -0.00088 0.00000 -0.00088 3.14143 D28 1.04512 0.00033 0.00185 0.00000 0.00185 1.04697 D29 -1.03467 -0.00105 -0.01281 0.00000 -0.01281 -1.04748 D30 -3.13571 0.00026 -0.00620 0.00000 -0.00620 3.14128 D31 3.13183 0.00064 0.00956 0.00000 0.00956 3.14138 D32 1.05204 -0.00074 -0.00510 0.00000 -0.00510 1.04693 D33 -1.04900 0.00057 0.00151 0.00000 0.00151 -1.04749 D34 -1.05243 0.00047 0.00502 0.00000 0.00502 -1.04741 D35 -3.13222 -0.00091 -0.00964 0.00000 -0.00964 3.14133 D36 1.04993 0.00040 -0.00303 0.00000 -0.00303 1.04690 Item Value Threshold Converged? Maximum Force 0.008976 0.000002 NO RMS Force 0.002551 0.000001 NO Maximum Displacement 0.080119 0.000006 NO RMS Displacement 0.020596 0.000004 NO Predicted change in Energy=-1.478103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410335 0.929397 -1.483060 2 1 0 0.049543 1.961408 -1.490942 3 1 0 1.503591 0.934242 -1.490363 4 1 0 0.050428 0.419449 -2.380666 5 6 0 0.410209 0.929496 1.483108 6 1 0 0.050210 1.961788 1.490449 7 1 0 0.049534 0.420180 2.380765 8 1 0 1.503471 0.933520 1.490920 9 6 0 -2.011489 0.073107 -0.000094 10 1 0 -2.384056 -0.440661 -0.890329 11 1 0 -2.384125 -0.440988 0.889915 12 1 0 -2.384188 1.100909 0.000061 13 6 0 0.410464 -1.639286 0.000053 14 1 0 1.503713 -1.647957 -0.000187 15 1 0 0.050381 -2.161886 0.890281 16 1 0 0.050011 -2.162021 -0.889949 17 15 0 -0.195106 0.073202 0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093291 1.780260 0.000000 4 H 1.093287 1.780238 1.780262 0.000000 5 C 2.966168 3.168579 3.168128 3.913865 0.000000 6 H 3.168166 2.981391 3.471801 4.167054 1.093288 7 H 3.913902 4.167193 4.167034 4.761430 1.093287 8 H 3.168520 3.473033 2.981283 4.167106 1.093297 9 C 2.966084 3.167990 3.913853 3.168371 2.966128 10 H 3.168124 3.471754 4.167037 2.981208 3.913880 11 H 3.913819 4.166861 4.761441 4.167025 3.168345 12 H 3.168347 2.981039 4.167009 3.472694 3.168196 13 C 2.966102 3.913864 3.168488 3.167939 2.966158 14 H 3.168145 4.167070 2.981338 3.471726 3.168466 15 H 3.913866 4.761489 4.167168 4.166819 3.168211 16 H 3.168356 4.166997 3.472785 2.980977 3.913901 17 P 1.816373 2.418305 2.418317 2.418248 1.816354 6 7 8 9 10 6 H 0.000000 7 H 1.780230 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.168507 3.168086 3.913870 0.000000 10 H 4.167195 4.166949 4.761469 1.093290 0.000000 11 H 3.472745 2.981097 4.166999 1.093283 1.780245 12 H 2.981386 3.471908 4.167082 1.093289 1.780234 13 C 3.913923 3.168510 3.168072 2.966167 3.168410 14 H 4.167124 3.472860 2.981178 3.913912 4.167093 15 H 4.167119 2.981377 3.471855 3.168480 3.472703 16 H 4.761522 4.167173 4.166948 3.168189 2.981235 17 P 2.418318 2.418285 2.418272 1.816383 2.418328 11 12 13 14 15 11 H 0.000000 12 H 1.780249 0.000000 13 C 3.168202 3.913917 0.000000 14 H 4.167054 4.761516 1.093284 0.000000 15 H 2.981327 4.167186 1.093286 1.780233 0.000000 16 H 3.472016 4.167032 1.093289 1.780221 1.780230 17 P 2.418280 2.418318 1.816406 2.418341 2.418349 16 17 16 H 0.000000 17 P 2.418343 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750282 0.779794 1.458827 2 1 0 0.036936 1.466212 1.922773 3 1 0 1.032959 0.014426 2.186558 4 1 0 1.642752 1.338712 1.164916 5 6 0 -1.480223 -0.925327 0.501976 6 1 0 -2.204983 -0.248103 0.961725 7 1 0 -1.938283 -1.397701 -0.371135 8 1 0 -1.208411 -1.699728 1.224278 9 6 0 -0.465289 1.281944 -1.199723 10 1 0 0.420715 1.843979 -1.506962 11 1 0 -0.917761 0.820430 -2.081506 12 1 0 -1.185173 1.970403 -0.749088 13 6 0 1.195263 -1.136384 -0.761087 14 1 0 1.480836 -1.911403 -0.044801 15 1 0 0.751009 -1.610404 -1.640415 16 1 0 2.089642 -0.586745 -1.066479 17 15 0 -0.000029 -0.000015 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090842 3.3090598 3.3089431 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809004209 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 on. 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983459 -0.002269 0.029202 -0.178745 Ang= -20.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.867809 0.382296 -0.313673 0.048649 Ang= 59.59 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827007964 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000804 0.000006095 0.000002071 2 1 0.000001526 0.000003982 0.000001076 3 1 0.000001581 -0.000001264 -0.000002464 4 1 -0.000000074 -0.000002165 -0.000002368 5 6 0.000006391 0.000002372 0.000003743 6 1 -0.000000635 0.000004077 -0.000001997 7 1 -0.000004484 -0.000000964 0.000002295 8 1 -0.000003379 0.000000044 -0.000001590 9 6 0.000002680 0.000001159 -0.000002362 10 1 0.000004200 -0.000004906 -0.000001831 11 1 -0.000000201 0.000000026 0.000009154 12 1 -0.000000494 0.000001613 0.000002823 13 6 -0.000004797 0.000010107 -0.000002135 14 1 0.000004776 0.000003184 0.000001365 15 1 -0.000001786 -0.000001698 0.000002787 16 1 -0.000004234 -0.000001362 -0.000001368 17 15 -0.000000264 -0.000020301 -0.000009198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020301 RMS 0.000004547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011660 RMS 0.000003060 Search for a local minimum. Step number 28 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 23 ITU= 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 ITU= 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99994. Iteration 1 RMS(Cart)= 0.00002137 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 0.00001 0.00000 0.00001 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06601 0.00000 0.00001 0.00000 0.00001 2.06603 R4 3.43245 0.00001 -0.00001 0.00000 -0.00001 3.43244 R5 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R6 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R7 2.06603 0.00000 -0.00002 0.00000 -0.00002 2.06601 R8 3.43241 0.00000 -0.00002 0.00000 -0.00002 3.43239 R9 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R10 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R11 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R12 3.43247 -0.00001 0.00002 0.00000 0.00002 3.43249 R13 2.06601 0.00000 0.00003 0.00000 0.00003 2.06603 R14 2.06601 0.00000 0.00002 0.00000 0.00002 2.06603 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43251 -0.00001 -0.00001 0.00000 -0.00001 3.43249 A1 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A2 1.90259 0.00000 -0.00002 0.00000 -0.00002 1.90257 A3 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A4 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A5 1.91862 0.00000 0.00001 0.00000 0.00001 1.91863 A6 1.91854 0.00000 0.00004 0.00000 0.00004 1.91857 A7 1.90257 0.00000 -0.00003 0.00000 -0.00003 1.90254 A8 1.90260 0.00000 0.00001 0.00000 0.00001 1.90260 A9 1.91865 0.00000 0.00003 0.00000 0.00003 1.91868 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91861 0.00000 0.00004 0.00000 0.00004 1.91865 A12 1.91858 0.00000 -0.00004 0.00000 -0.00004 1.91854 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90258 0.00000 0.00002 0.00000 0.00002 1.90259 A15 1.91863 -0.00001 -0.00002 0.00000 -0.00002 1.91861 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.91857 0.00000 0.00002 0.00000 0.00002 1.91859 A18 1.91861 0.00000 -0.00002 0.00000 -0.00002 1.91860 A19 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A20 1.90256 0.00000 0.00002 0.00000 0.00002 1.90259 A21 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A22 1.90257 0.00000 0.00001 0.00000 0.00001 1.90258 A23 1.91863 0.00000 0.00003 0.00000 0.00003 1.91866 A24 1.91862 0.00000 -0.00005 0.00000 -0.00005 1.91857 A25 1.91069 0.00000 0.00001 0.00000 0.00001 1.91070 A26 1.91059 0.00001 -0.00001 0.00000 -0.00001 1.91058 A27 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 D1 -1.04770 0.00000 0.00000 0.00000 0.00000 -1.04770 D2 1.04671 0.00000 0.00000 0.00000 0.00000 1.04671 D3 3.14106 0.00000 -0.00001 0.00000 -0.00001 3.14105 D4 1.04674 0.00000 0.00000 0.00000 0.00000 1.04674 D5 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D6 -1.04769 0.00000 -0.00001 0.00000 -0.00001 -1.04770 D7 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D8 -1.04764 0.00000 0.00000 0.00000 0.00000 -1.04764 D9 1.04671 0.00000 -0.00001 0.00000 -0.00001 1.04670 D10 1.04678 0.00000 -0.00001 0.00000 -0.00001 1.04677 D11 -1.04760 0.00000 -0.00001 0.00000 -0.00001 -1.04761 D12 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D13 3.14118 0.00000 0.00000 0.00000 0.00000 3.14117 D14 1.04680 0.00000 0.00000 0.00000 0.00000 1.04680 D15 -1.04762 0.00000 0.00001 0.00000 0.00001 -1.04761 D16 -1.04763 0.00000 -0.00001 0.00000 -0.00001 -1.04764 D17 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14117 D18 1.04675 0.00000 0.00000 0.00000 0.00000 1.04675 D19 1.04695 0.00000 -0.00001 0.00000 -0.00001 1.04695 D20 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D21 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D22 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D23 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04739 D24 1.04704 0.00000 0.00000 0.00000 0.00000 1.04703 D25 -1.04744 0.00000 0.00000 0.00000 0.00000 -1.04744 D26 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D27 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D28 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D29 -1.04748 0.00000 -0.00001 0.00000 -0.00001 -1.04749 D30 3.14128 0.00000 -0.00001 0.00000 -0.00001 3.14128 D31 3.14138 0.00000 0.00001 0.00000 0.00001 3.14139 D32 1.04693 0.00000 -0.00001 0.00000 -0.00001 1.04693 D33 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D34 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04740 D35 3.14133 0.00000 -0.00001 0.00000 -0.00001 3.14132 D36 1.04690 0.00000 0.00000 0.00000 0.00000 1.04690 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.047412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410332 0.929390 -1.483060 2 1 0 0.049533 1.961401 -1.490941 3 1 0 1.503587 0.934245 -1.490371 4 1 0 0.050441 0.419457 -2.380690 5 6 0 0.410204 0.929491 1.483107 6 1 0 0.050218 1.961795 1.490470 7 1 0 0.049546 0.420200 2.380792 8 1 0 1.503455 0.933492 1.490888 9 6 0 -2.011491 0.073101 -0.000094 10 1 0 -2.384034 -0.440676 -0.890342 11 1 0 -2.384149 -0.440995 0.889915 12 1 0 -2.384177 1.100914 0.000058 13 6 0 0.410463 -1.639281 0.000065 14 1 0 1.503726 -1.647955 -0.000180 15 1 0 0.050387 -2.161906 0.890291 16 1 0 0.049984 -2.161977 -0.889949 17 15 0 -0.195098 0.073202 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093289 1.780259 0.000000 4 H 1.093294 1.780238 1.780255 0.000000 5 C 2.966167 3.168578 3.168135 3.913884 0.000000 6 H 3.168190 2.981411 3.471822 4.167096 1.093295 7 H 3.913923 4.167207 4.167059 4.761482 1.093293 8 H 3.168486 3.473009 2.981259 4.167085 1.093286 9 C 2.966083 3.167984 3.913856 3.168401 2.966125 10 H 3.168103 3.471735 4.167017 2.981213 3.913870 11 H 3.913833 4.166868 4.761463 4.167069 3.168362 12 H 3.168335 2.981017 4.166997 3.472710 3.168184 13 C 2.966097 3.913858 3.168494 3.167967 2.966144 14 H 3.168146 4.167073 2.981346 3.471751 3.168463 15 H 3.913881 4.761505 4.167192 4.166863 3.168223 16 H 3.168308 4.166946 3.472759 2.980957 3.913863 17 P 1.816369 2.418300 2.418317 2.418278 1.816343 6 7 8 9 10 6 H 0.000000 7 H 1.780221 0.000000 8 H 1.780254 1.780239 0.000000 9 C 3.168532 3.168117 3.913841 0.000000 10 H 4.167219 4.166981 4.761425 1.093296 0.000000 11 H 3.472782 2.981148 4.166996 1.093290 1.780256 12 H 2.981397 3.471926 4.167049 1.093296 1.780256 13 C 3.913928 3.168531 3.168020 2.966162 3.168389 14 H 4.167135 3.472886 2.981132 3.913922 4.167084 15 H 4.167148 2.981420 3.471831 3.168498 3.472706 16 H 4.761501 4.167180 4.166880 3.168137 2.981161 17 P 2.418334 2.418311 2.418223 1.816393 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168214 3.913910 0.000000 14 H 4.167085 4.761520 1.093297 0.000000 15 H 2.981359 4.167207 1.093295 1.780247 0.000000 16 H 3.471987 4.166979 1.093289 1.780246 1.780240 17 P 2.418309 2.418318 1.816398 2.418343 2.418369 16 17 16 H 0.000000 17 P 2.418299 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060079 0.457377 1.402215 2 1 0 0.661774 1.348043 1.895524 3 1 0 1.097633 -0.362835 2.124104 4 1 0 2.073321 0.668467 1.049974 5 6 0 -1.679065 -0.348611 0.598712 6 1 0 -2.091536 0.537471 1.088631 7 1 0 -2.323972 -0.624491 -0.239904 8 1 0 -1.655121 -1.173433 1.315909 9 6 0 -0.054133 1.370831 -1.190425 10 1 0 0.953385 1.587167 -1.555667 11 1 0 -0.690471 1.103225 -2.038213 12 1 0 -0.458606 2.265778 -0.710042 13 6 0 0.673161 -1.479579 -0.810527 14 1 0 0.709365 -2.309796 -0.100084 15 1 0 0.040260 -1.761832 -1.656141 16 1 0 1.684235 -1.277736 -1.174215 17 15 0 -0.000034 -0.000009 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090887 3.3090677 3.3089486 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809600530 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 on. 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000009 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983461 0.002269 -0.029200 0.178736 Ang= 20.87 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827016010 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000253 -0.000001685 0.000000461 2 1 0.000003150 0.000000991 0.000002177 3 1 0.000000534 -0.000001395 0.000000007 4 1 -0.000003213 -0.000000289 0.000006034 5 6 0.000005764 0.000010334 0.000011783 6 1 -0.000000123 -0.000000799 -0.000006790 7 1 -0.000001513 -0.000005498 -0.000004999 8 1 0.000004786 0.000000920 0.000000730 9 6 0.000001465 -0.000000562 0.000002331 10 1 -0.000002744 0.000002412 0.000003176 11 1 0.000003299 0.000002484 -0.000000266 12 1 0.000001548 -0.000003325 -0.000000732 13 6 0.000003387 -0.000001552 0.000004823 14 1 -0.000001985 -0.000001634 0.000001289 15 1 -0.000001421 0.000004605 -0.000000751 16 1 0.000000883 -0.000001466 -0.000001455 17 15 -0.000014067 -0.000003541 -0.000017818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017818 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010716 RMS 0.000003080 Search for a local minimum. Step number 29 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00004 0.00394 0.00870 0.04076 Eigenvalues --- 0.05852 0.07557 0.08402 0.08751 0.09118 Eigenvalues --- 0.09225 0.09393 0.09576 0.09743 0.10099 Eigenvalues --- 0.11261 0.12085 0.12451 0.14276 0.14848 Eigenvalues --- 0.15875 0.17496 0.19130 0.20562 0.23514 Eigenvalues --- 0.25836 0.27757 0.29889 0.34669 0.34948 Eigenvalues --- 0.36284 0.37019 0.37452 0.37523 0.38243 Eigenvalues --- 0.39818 0.42694 0.44852 0.54113 0.61656 Eigenvalues --- 0.75007 0.91357 1.23306 1.98009 2.64101 Eigenvalue 1 is 2.89D-08 Eigenvector: D5 D6 D2 D3 D8 1 -0.34156 -0.33983 -0.31497 -0.31325 -0.30632 D9 D4 D1 D7 D27 1 -0.30460 -0.29768 -0.27110 -0.26245 -0.10918 Eigenvalue 2 is 3.68D-05 Eigenvector: D13 A12 D14 D33 D10 1 -0.30301 0.28444 -0.25607 0.25237 -0.23990 A9 D31 D19 D11 D15 1 -0.19775 0.19599 0.19344 -0.19296 -0.18838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-3.16954896D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.23685 0.76315 Iteration 1 RMS(Cart)= 0.01573194 RMS(Int)= 0.00016074 Iteration 2 RMS(Cart)= 0.00016161 RMS(Int)= 0.00002750 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00097 0.00096 2.06699 R2 2.06602 0.00000 0.00000 0.00283 0.00283 2.06885 R3 2.06603 0.00000 -0.00001 0.00041 0.00040 2.06642 R4 3.43244 -0.00001 0.00001 -0.00151 -0.00150 3.43094 R5 2.06603 0.00000 -0.00001 -0.00261 -0.00262 2.06341 R6 2.06602 0.00000 -0.00001 -0.00030 -0.00031 2.06571 R7 2.06601 0.00000 0.00002 0.00455 0.00457 2.07058 R8 3.43239 0.00001 0.00002 0.00315 0.00317 3.43556 R9 2.06603 0.00000 -0.00001 -0.00278 -0.00278 2.06325 R10 2.06602 0.00000 -0.00001 -0.00056 -0.00057 2.06545 R11 2.06603 0.00000 -0.00001 -0.00202 -0.00203 2.06400 R12 3.43249 0.00000 -0.00001 -0.00376 -0.00378 3.42871 R13 2.06603 0.00000 -0.00002 -0.00412 -0.00414 2.06189 R14 2.06603 0.00000 -0.00001 -0.00103 -0.00104 2.06499 R15 2.06602 0.00000 0.00000 0.00503 0.00503 2.07105 R16 3.43249 0.00000 0.00001 -0.01047 -0.01046 3.42203 A1 1.90261 0.00000 0.00000 0.00022 0.00022 1.90284 A2 1.90257 0.00000 0.00001 0.00339 0.00340 1.90598 A3 1.91861 0.00000 0.00000 -0.00372 -0.00371 1.91489 A4 1.90260 0.00000 0.00001 -0.00601 -0.00599 1.89661 A5 1.91863 0.00000 0.00000 0.00510 0.00510 1.92373 A6 1.91857 -0.00001 -0.00003 0.00098 0.00095 1.91952 A7 1.90254 0.00001 0.00002 0.00917 0.00909 1.91163 A8 1.90260 0.00000 0.00000 -0.00916 -0.00905 1.89356 A9 1.91868 -0.00001 -0.00002 -0.01797 -0.01798 1.90069 A10 1.90258 0.00000 0.00000 0.00243 0.00241 1.90499 A11 1.91865 -0.00001 -0.00003 -0.00705 -0.00715 1.91150 A12 1.91854 0.00001 0.00003 0.02263 0.02270 1.94124 A13 1.90260 0.00000 0.00000 0.00116 0.00116 1.90376 A14 1.90259 0.00000 -0.00001 0.00496 0.00495 1.90754 A15 1.91861 0.00001 0.00002 -0.00291 -0.00289 1.91572 A16 1.90261 0.00000 0.00000 -0.00228 -0.00229 1.90032 A17 1.91859 0.00000 -0.00001 -0.00049 -0.00051 1.91808 A18 1.91860 0.00000 0.00001 -0.00038 -0.00036 1.91823 A19 1.90258 0.00000 0.00001 0.00834 0.00836 1.91094 A20 1.90259 0.00000 -0.00002 -0.00339 -0.00341 1.89917 A21 1.91862 0.00000 0.00000 0.00276 0.00277 1.92139 A22 1.90258 0.00000 0.00000 -0.00231 -0.00232 1.90025 A23 1.91866 -0.00001 -0.00002 -0.00670 -0.00672 1.91194 A24 1.91857 0.00000 0.00004 0.00134 0.00137 1.91994 A25 1.91070 0.00000 -0.00001 -0.00744 -0.00748 1.90322 A26 1.91058 0.00000 0.00000 0.00315 0.00313 1.91371 A27 1.91059 0.00000 0.00000 0.00590 0.00591 1.91650 A28 1.91064 0.00000 0.00000 -0.00624 -0.00623 1.90441 A29 1.91065 0.00000 0.00000 0.00980 0.00980 1.92046 A30 1.91063 0.00000 0.00001 -0.00517 -0.00515 1.90548 D1 -1.04770 0.00000 0.00000 0.01882 0.01881 -1.02889 D2 1.04671 0.00000 0.00000 0.00855 0.00854 1.05525 D3 3.14105 0.00000 0.00001 0.00776 0.00778 -3.13435 D4 1.04674 0.00000 0.00000 0.01996 0.01995 1.06669 D5 3.14115 0.00000 0.00000 0.00969 0.00968 -3.13236 D6 -1.04770 0.00000 0.00001 0.00890 0.00892 -1.03878 D7 3.14114 0.00000 0.00000 0.01636 0.01635 -3.12570 D8 -1.04764 0.00000 0.00000 0.00608 0.00607 -1.04156 D9 1.04670 0.00000 0.00001 0.00530 0.00532 1.05202 D10 1.04677 0.00000 0.00001 -0.02156 -0.02158 1.02519 D11 -1.04761 0.00000 0.00001 -0.01703 -0.01711 -1.06472 D12 3.14117 0.00000 0.00000 -0.01288 -0.01295 3.12822 D13 3.14117 0.00000 0.00000 -0.02595 -0.02590 3.11527 D14 1.04680 0.00000 0.00000 -0.02143 -0.02143 1.02537 D15 -1.04761 0.00000 -0.00001 -0.01728 -0.01726 -1.06488 D16 -1.04764 0.00000 0.00001 -0.01317 -0.01310 -1.06074 D17 3.14117 0.00000 0.00000 -0.00864 -0.00862 3.13254 D18 1.04675 0.00000 0.00000 -0.00449 -0.00446 1.04230 D19 1.04695 0.00000 0.00000 0.01916 0.01917 1.06612 D20 3.14140 0.00000 0.00000 0.00816 0.00814 -3.13365 D21 -1.04736 0.00000 0.00000 0.01318 0.01319 -1.03418 D22 3.14134 0.00000 0.00000 0.01847 0.01848 -3.12336 D23 -1.04739 0.00000 0.00000 0.00746 0.00744 -1.03995 D24 1.04703 0.00000 0.00000 0.01248 0.01249 1.05952 D25 -1.04744 0.00000 0.00000 0.01510 0.01511 -1.03234 D26 1.04701 0.00000 0.00000 0.00409 0.00407 1.05108 D27 3.14143 0.00000 0.00000 0.00911 0.00912 -3.13263 D28 1.04697 0.00000 0.00000 0.00752 0.00754 1.05452 D29 -1.04749 0.00000 0.00001 0.00701 0.00700 -1.04049 D30 3.14128 0.00000 0.00000 0.01182 0.01182 -3.13009 D31 3.14139 0.00000 -0.00001 0.01535 0.01537 -3.12643 D32 1.04693 0.00000 0.00000 0.01485 0.01482 1.06175 D33 -1.04749 0.00000 0.00000 0.01965 0.01965 -1.02784 D34 -1.04740 0.00000 0.00000 0.00913 0.00916 -1.03824 D35 3.14132 0.00000 0.00001 0.00863 0.00862 -3.13325 D36 1.04690 0.00000 0.00000 0.01344 0.01344 1.06034 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.063832 0.000006 NO RMS Displacement 0.015746 0.000004 NO Predicted change in Energy=-7.269365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412512 0.932904 -1.479259 2 1 0 0.057413 1.967432 -1.471512 3 1 0 1.507128 0.931455 -1.498515 4 1 0 0.045936 0.433520 -2.380363 5 6 0 0.410841 0.933193 1.479763 6 1 0 0.052301 1.964299 1.456692 7 1 0 0.030018 0.433843 2.374499 8 1 0 1.505916 0.946714 1.514309 9 6 0 -2.004670 0.065408 0.006747 10 1 0 -2.377290 -0.459551 -0.875097 11 1 0 -2.372046 -0.438599 0.904318 12 1 0 -2.377696 1.091932 0.000100 13 6 0 0.406343 -1.642389 -0.005647 14 1 0 1.497309 -1.658606 0.001167 15 1 0 0.028474 -2.163610 0.877322 16 1 0 0.050735 -2.161402 -0.903019 17 15 0 -0.190296 0.067355 -0.001503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093802 0.000000 3 H 1.094786 1.782035 0.000000 4 H 1.093504 1.782983 1.777829 0.000000 5 C 2.959022 3.147155 3.173639 3.909399 0.000000 6 H 3.132624 2.928210 3.452033 4.131139 1.091908 7 H 3.904716 4.140584 4.174890 4.754888 1.093128 8 H 3.187031 3.472052 3.012863 4.190868 1.095703 9 C 2.967075 3.170983 3.917726 3.168405 2.959311 10 H 3.175994 3.489088 4.172799 2.989218 3.906249 11 H 3.913595 4.163631 4.764309 4.170894 3.155536 12 H 3.162128 2.976894 4.166948 3.460362 3.160781 13 C 2.967104 3.911690 3.172547 3.174676 2.973229 14 H 3.175589 4.170159 2.992917 3.486425 3.175544 15 H 3.910161 4.752196 4.172582 4.166282 3.177944 16 H 3.168227 4.167792 3.470080 2.985998 3.922225 17 P 1.815575 2.415073 2.422594 2.418441 1.818018 6 7 8 9 10 6 H 0.000000 7 H 1.784702 0.000000 8 H 1.775329 1.783602 0.000000 9 C 3.152659 3.143557 3.920926 0.000000 10 H 4.149121 4.141637 4.771387 1.091823 0.000000 11 H 3.457816 2.948304 4.162903 1.092988 1.779547 12 H 2.964384 3.444987 4.170894 1.092219 1.781311 13 C 3.907938 3.180795 3.197308 2.954609 3.147009 14 H 4.163177 3.487691 3.012866 3.903347 4.149469 15 H 4.168437 2.998050 3.501814 3.140080 3.429650 16 H 4.752856 4.180652 4.197786 3.164024 2.965195 17 P 2.404908 2.414174 2.438871 1.814394 2.413243 11 12 13 14 15 11 H 0.000000 12 H 1.777686 0.000000 13 C 3.161739 3.902233 0.000000 14 H 4.156442 4.751960 1.091108 0.000000 15 H 2.956161 4.142189 1.092745 1.783299 0.000000 16 H 3.479135 4.158976 1.095951 1.778464 1.780482 17 P 2.415892 2.415467 1.810862 2.413909 2.407779 16 17 16 H 0.000000 17 P 2.416233 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951617 -1.390371 0.676899 2 1 0 -1.769106 -1.008139 1.294972 3 1 0 -1.370051 -1.995266 -0.134009 4 1 0 -0.304403 -2.024818 1.288734 5 6 0 -1.102280 1.048424 -0.992050 6 1 0 -1.913718 1.406505 -0.355177 7 1 0 -0.541286 1.901182 -1.383226 8 1 0 -1.537435 0.490283 -1.828521 9 6 0 0.701283 0.979053 1.353130 10 1 0 1.373411 0.359155 1.949827 11 1 0 1.261255 1.826082 0.948661 12 1 0 -0.101202 1.357637 1.990025 13 6 0 1.349341 -0.633142 -1.036548 14 1 0 0.944591 -1.217234 -1.864515 15 1 0 1.929959 0.204426 -1.430825 16 1 0 2.010242 -1.273920 -0.441803 17 15 0 0.002492 -0.003312 -0.002849 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3305296 3.3157125 3.2985303 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8825017737 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.628878 -0.546384 0.499301 0.238069 Ang=-102.07 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826886727 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666438 -0.000207745 -0.000979065 2 1 0.000124231 -0.000344388 -0.000373895 3 1 -0.000934750 0.000034749 0.000657366 4 1 -0.000324379 0.000357690 0.000034147 5 6 0.001013699 -0.000836528 -0.000537444 6 1 -0.000806725 0.000909805 0.001232853 7 1 0.000150320 0.000795023 0.000538877 8 1 -0.001693344 -0.001262774 -0.001076763 9 6 0.000261764 0.000301929 0.000630457 10 1 -0.000681543 -0.000187662 -0.000743634 11 1 -0.000049268 -0.000292293 0.000108023 12 1 -0.000476606 0.000546208 -0.000340603 13 6 -0.001240092 -0.002028363 -0.001842852 14 1 0.001335211 -0.000249121 0.000579216 15 1 0.000624125 -0.000614049 0.000373089 16 1 0.000309785 0.000886066 0.001316778 17 15 0.001721133 0.002191454 0.000423450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191454 RMS 0.000884358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611958 RMS 0.000674178 Search for a local minimum. Step number 30 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 DE= 1.29D-04 DEPred=-7.27D-07 R=-1.78D+02 Trust test=-1.78D+02 RLast= 9.35D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00043 0.00404 0.00799 0.01828 Eigenvalues --- 0.04413 0.06368 0.08148 0.08782 0.09142 Eigenvalues --- 0.09229 0.09316 0.09416 0.09851 0.10607 Eigenvalues --- 0.11606 0.11788 0.13706 0.14629 0.15789 Eigenvalues --- 0.16504 0.17031 0.19004 0.22229 0.23770 Eigenvalues --- 0.26125 0.28343 0.29141 0.33109 0.34227 Eigenvalues --- 0.35987 0.36939 0.37249 0.37670 0.38193 Eigenvalues --- 0.39264 0.42450 0.44661 0.49865 0.55157 Eigenvalues --- 0.72310 0.91347 1.17658 1.69076 2.08967 Eigenvalue 1 is 3.06D-07 Eigenvector: D5 D6 D2 D3 D8 1 0.34398 0.34268 0.31693 0.31562 0.30837 D9 D4 D1 D7 D27 1 0.30707 0.29859 0.27154 0.26299 0.10915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-8.35267053D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00309 0.59170 0.40521 Iteration 1 RMS(Cart)= 0.01549392 RMS(Int)= 0.00016854 Iteration 2 RMS(Cart)= 0.00016917 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 -0.00037 -0.00096 -0.00053 -0.00149 2.06549 R2 2.06885 -0.00095 -0.00282 -0.00091 -0.00373 2.06512 R3 2.06642 -0.00008 -0.00040 -0.00027 -0.00067 2.06576 R4 3.43094 0.00031 0.00150 0.00189 0.00339 3.43433 R5 2.06341 0.00110 0.00261 -0.00020 0.00241 2.06582 R6 2.06571 0.00003 0.00031 -0.00103 -0.00072 2.06499 R7 2.07058 -0.00174 -0.00454 -0.00058 -0.00512 2.06546 R8 3.43556 -0.00050 -0.00315 0.00089 -0.00226 3.43330 R9 2.06325 0.00092 0.00277 -0.00093 0.00184 2.06508 R10 2.06545 0.00024 0.00056 0.00012 0.00068 2.06613 R11 2.06400 0.00068 0.00202 -0.00088 0.00114 2.06514 R12 3.42871 0.00094 0.00376 0.00116 0.00492 3.43363 R13 2.06189 0.00134 0.00412 -0.00020 0.00392 2.06581 R14 2.06499 0.00038 0.00103 -0.00044 0.00059 2.06558 R15 2.07105 -0.00160 -0.00501 -0.00064 -0.00565 2.06539 R16 3.42203 0.00223 0.01044 0.00081 0.01124 3.43328 A1 1.90284 0.00006 -0.00022 0.00114 0.00091 1.90375 A2 1.90598 -0.00040 -0.00339 0.00248 -0.00090 1.90507 A3 1.91489 0.00050 0.00370 -0.00091 0.00279 1.91768 A4 1.89661 0.00048 0.00598 0.00109 0.00706 1.90367 A5 1.92373 -0.00083 -0.00509 -0.00028 -0.00537 1.91836 A6 1.91952 0.00018 -0.00096 -0.00343 -0.00440 1.91513 A7 1.91163 -0.00133 -0.00905 0.00243 -0.00660 1.90503 A8 1.89356 0.00077 0.00902 0.00205 0.01107 1.90463 A9 1.90069 0.00152 0.01792 -0.00191 0.01602 1.91671 A10 1.90499 0.00027 -0.00240 0.00309 0.00066 1.90565 A11 1.91150 0.00137 0.00711 -0.00120 0.00591 1.91741 A12 1.94124 -0.00261 -0.02261 -0.00434 -0.02697 1.91427 A13 1.90376 -0.00018 -0.00116 0.00198 0.00082 1.90459 A14 1.90754 -0.00050 -0.00494 0.00225 -0.00270 1.90484 A15 1.91572 0.00046 0.00289 -0.00267 0.00022 1.91594 A16 1.90032 0.00004 0.00228 0.00183 0.00411 1.90443 A17 1.91808 -0.00014 0.00050 -0.00062 -0.00011 1.91797 A18 1.91823 0.00030 0.00037 -0.00268 -0.00231 1.91592 A19 1.91094 -0.00079 -0.00833 0.00242 -0.00591 1.90502 A20 1.89917 0.00020 0.00339 0.00304 0.00641 1.90559 A21 1.92139 0.00017 -0.00276 -0.00325 -0.00602 1.91537 A22 1.90025 -0.00015 0.00231 0.00239 0.00471 1.90497 A23 1.91194 0.00096 0.00669 -0.00101 0.00568 1.91763 A24 1.91994 -0.00040 -0.00135 -0.00347 -0.00481 1.91513 A25 1.90322 0.00066 0.00745 -0.00152 0.00593 1.90915 A26 1.91371 -0.00045 -0.00311 -0.00057 -0.00368 1.91003 A27 1.91650 -0.00018 -0.00589 -0.00017 -0.00607 1.91043 A28 1.90441 -0.00006 0.00621 0.00190 0.00812 1.91253 A29 1.92046 -0.00051 -0.00977 0.00023 -0.00955 1.91090 A30 1.90548 0.00054 0.00514 0.00014 0.00528 1.91076 D1 -1.02889 -0.00012 -0.01876 0.00823 -0.01052 -1.03941 D2 1.05525 -0.00006 -0.00851 0.00929 0.00077 1.05603 D3 -3.13435 0.00021 -0.00776 0.00900 0.00124 -3.13310 D4 1.06669 -0.00024 -0.01989 0.00889 -0.01100 1.05568 D5 -3.13236 -0.00019 -0.00965 0.00995 0.00029 -3.13207 D6 -1.03878 0.00008 -0.00889 0.00966 0.00076 -1.03801 D7 -3.12570 -0.00006 -0.01630 0.00789 -0.00841 -3.13411 D8 -1.04156 0.00000 -0.00606 0.00895 0.00289 -1.03867 D9 1.05202 0.00027 -0.00530 0.00866 0.00336 1.05538 D10 1.02519 0.00007 0.02152 -0.00077 0.02075 1.04594 D11 -1.06472 0.00027 0.01706 -0.00031 0.01675 -1.04796 D12 3.12822 -0.00005 0.01291 -0.00179 0.01112 3.13934 D13 3.11527 0.00019 0.02582 0.00031 0.02612 3.14140 D14 1.02537 0.00039 0.02136 0.00078 0.02213 1.04749 D15 -1.06488 0.00007 0.01721 -0.00071 0.01649 -1.04839 D16 -1.06074 -0.00024 0.01306 0.00059 0.01366 -1.04708 D17 3.13254 -0.00005 0.00860 0.00105 0.00966 -3.14098 D18 1.04230 -0.00036 0.00444 -0.00043 0.00403 1.04632 D19 1.06612 -0.00028 -0.01911 0.00203 -0.01708 1.04904 D20 -3.13365 0.00022 -0.00811 0.00099 -0.00712 -3.14077 D21 -1.03418 -0.00011 -0.01315 0.00251 -0.01063 -1.04481 D22 -3.12336 -0.00029 -0.01842 0.00242 -0.01600 -3.13936 D23 -1.03995 0.00020 -0.00742 0.00138 -0.00604 -1.04599 D24 1.05952 -0.00013 -0.01245 0.00290 -0.00955 1.04998 D25 -1.03234 -0.00015 -0.01506 0.00262 -0.01245 -1.04478 D26 1.05108 0.00035 -0.00406 0.00158 -0.00249 1.04859 D27 -3.13263 0.00002 -0.00909 0.00309 -0.00600 -3.13863 D28 1.05452 0.00034 -0.00752 -0.00168 -0.00920 1.04532 D29 -1.04049 -0.00004 -0.00697 0.00016 -0.00681 -1.04730 D30 -3.13009 0.00001 -0.01178 -0.00240 -0.01418 3.13892 D31 -3.12643 0.00007 -0.01533 -0.00137 -0.01669 3.14007 D32 1.06175 -0.00031 -0.01478 0.00047 -0.01430 1.04745 D33 -1.02784 -0.00026 -0.01959 -0.00208 -0.02167 -1.04951 D34 -1.03824 0.00024 -0.00913 -0.00119 -0.01033 -1.04858 D35 -3.13325 -0.00014 -0.00858 0.00065 -0.00795 -3.14120 D36 1.06034 -0.00009 -0.01339 -0.00191 -0.01531 1.04503 Item Value Threshold Converged? Maximum Force 0.002612 0.000002 NO RMS Force 0.000674 0.000001 NO Maximum Displacement 0.060134 0.000006 NO RMS Displacement 0.015495 0.000004 NO Predicted change in Energy=-1.282753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410505 0.930246 -1.481813 2 1 0 0.056290 1.964268 -1.484077 3 1 0 1.503258 0.927008 -1.493037 4 1 0 0.042580 0.423141 -2.377611 5 6 0 0.410336 0.930162 1.483937 6 1 0 0.050068 1.962265 1.488513 7 1 0 0.049842 0.420670 2.380907 8 1 0 1.503324 0.932334 1.486850 9 6 0 -2.012850 0.071559 -0.001284 10 1 0 -2.380975 -0.444309 -0.891546 11 1 0 -2.385818 -0.440919 0.889599 12 1 0 -2.383197 1.099711 -0.004098 13 6 0 0.411023 -1.639778 0.000934 14 1 0 1.504195 -1.644144 -0.000242 15 1 0 0.051327 -2.161649 0.891461 16 1 0 0.048871 -2.159345 -0.889827 17 15 0 -0.195853 0.072678 0.001336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093012 0.000000 3 H 1.092815 1.780367 0.000000 4 H 1.093150 1.781478 1.780430 0.000000 5 C 2.965750 3.162883 3.171255 3.912016 0.000000 6 H 3.165094 2.972597 3.474645 4.161235 1.093184 7 H 3.912844 4.161831 4.168481 4.758524 1.092746 8 H 3.163418 3.461964 2.979891 4.162584 1.092993 9 C 2.966809 3.172122 3.914093 3.161539 2.968991 10 H 3.167045 3.477441 4.162879 2.972285 3.914525 11 H 3.914475 4.169311 4.761627 4.161536 3.170423 12 H 3.164986 2.981424 4.165488 3.460593 3.169672 13 C 2.967079 3.914107 3.164382 3.169994 2.967135 14 H 3.165232 4.161590 2.973089 3.473020 3.166443 15 H 3.914238 4.760924 4.163380 4.167500 3.168472 16 H 3.166512 4.166218 3.464776 2.980399 3.912859 17 P 1.817367 2.418293 2.418678 2.416415 1.816824 6 7 8 9 10 6 H 0.000000 7 H 1.781259 0.000000 8 H 1.781211 1.781501 0.000000 9 C 3.170157 3.170396 3.913943 0.000000 10 H 4.167283 4.167254 4.758118 1.092796 0.000000 11 H 3.473836 2.983082 4.167488 1.093349 1.781155 12 H 2.982057 3.474050 4.166051 1.092823 1.780890 13 C 3.913809 3.168623 3.164937 2.967126 3.165583 14 H 4.163780 3.471090 2.974841 3.913213 4.162760 15 H 4.166911 2.981078 3.469224 3.169391 3.470514 16 H 4.758590 4.165835 4.162031 3.164985 2.974138 17 P 2.417171 2.417400 2.415152 1.816999 2.416458 11 12 13 14 15 11 H 0.000000 12 H 1.781079 0.000000 13 C 3.170065 3.913118 0.000000 14 H 4.167945 4.758211 1.093181 0.000000 15 H 2.983386 4.167182 1.093056 1.781508 0.000000 16 H 3.470886 4.161840 1.092959 1.781787 1.781292 17 P 2.418417 2.416465 1.816811 2.416121 2.417776 16 17 16 H 0.000000 17 P 2.415778 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495488 1.063642 1.386546 2 1 0 -0.685689 2.078226 1.027216 3 1 0 -1.404848 0.672277 1.849300 4 1 0 0.302027 1.091381 2.133659 5 6 0 -1.325882 -0.029708 -1.242276 6 1 0 -1.512032 0.982884 -1.609774 7 1 0 -1.035534 -0.667600 -2.080658 8 1 0 -2.241947 -0.421731 -0.793078 9 6 0 1.521407 0.652636 -0.750079 10 1 0 2.321668 0.670893 -0.006135 11 1 0 1.825302 0.018911 -1.587608 12 1 0 1.347619 1.668188 -1.114377 13 6 0 0.299539 -1.686399 0.606310 14 1 0 -0.612454 -2.082586 1.060566 15 1 0 0.596857 -2.332815 -0.223460 16 1 0 1.096686 -1.673275 1.353936 17 15 0 0.000326 -0.000385 -0.000840 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3106216 3.3085083 3.3065557 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6740787610 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.695179 0.633849 -0.196301 0.276455 Ang= 91.92 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827003535 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499607 -0.000621846 0.000531758 2 1 -0.000059399 0.000120697 -0.000173445 3 1 0.000279807 0.000045363 -0.000052884 4 1 0.000079720 0.000212521 -0.000253705 5 6 -0.000326657 -0.000281452 -0.000886983 6 1 0.000096983 0.000062677 0.000225430 7 1 0.000065221 0.000026407 0.000400793 8 1 0.000172334 0.000155118 0.000353467 9 6 0.000896757 -0.000044677 0.000307909 10 1 -0.000354979 -0.000082069 -0.000165554 11 1 -0.000113220 0.000056708 -0.000116997 12 1 -0.000368793 0.000163960 -0.000015015 13 6 -0.000189593 0.000922449 -0.000020223 14 1 0.000028135 -0.000359903 -0.000028053 15 1 0.000064190 -0.000218401 0.000017067 16 1 0.000150085 -0.000387707 -0.000057801 17 15 0.000079019 0.000230157 -0.000065763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922449 RMS 0.000316586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452180 RMS 0.000177720 Search for a local minimum. Step number 31 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 DE= -1.17D-04 DEPred=-1.28D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 8.4090D-02 2.6286D-01 Trust test= 9.11D-01 RLast= 8.76D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 ITU= 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00389 0.00626 0.01720 0.04200 Eigenvalues --- 0.06250 0.07658 0.08746 0.09137 0.09158 Eigenvalues --- 0.09237 0.09338 0.09426 0.10107 0.10724 Eigenvalues --- 0.11650 0.11785 0.12921 0.13831 0.16453 Eigenvalues --- 0.16520 0.17013 0.18955 0.21964 0.23912 Eigenvalues --- 0.26088 0.27568 0.28945 0.33424 0.34198 Eigenvalues --- 0.35898 0.36950 0.37250 0.37836 0.38119 Eigenvalues --- 0.39411 0.42464 0.44503 0.49713 0.54986 Eigenvalues --- 0.69991 0.91195 1.17624 1.58712 2.04359 Eigenvalue 1 is 4.41D-07 Eigenvector: D6 D5 D3 D2 D9 1 0.34127 0.33851 0.31265 0.30988 0.30511 D8 D4 D1 D7 D27 1 0.30234 0.28565 0.25702 0.24948 0.10886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-7.05220390D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.00987 0.00365 0.67151 0.31497 Iteration 1 RMS(Cart)= 0.00192581 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06549 0.00013 0.00052 0.00028 0.00080 2.06630 R2 2.06512 0.00028 0.00090 0.00014 0.00104 2.06616 R3 2.06576 0.00008 0.00027 0.00034 0.00060 2.06636 R4 3.43433 -0.00022 -0.00187 -0.00018 -0.00205 3.43228 R5 2.06582 0.00003 0.00019 0.00048 0.00068 2.06649 R6 2.06499 0.00030 0.00102 -0.00011 0.00091 2.06590 R7 2.06546 0.00017 0.00057 0.00064 0.00122 2.06667 R8 3.43330 0.00006 -0.00088 -0.00078 -0.00166 3.43164 R9 2.06508 0.00029 0.00092 -0.00002 0.00090 2.06599 R10 2.06613 -0.00009 -0.00012 0.00067 0.00055 2.06668 R11 2.06514 0.00028 0.00087 -0.00002 0.00085 2.06599 R12 3.43363 -0.00006 -0.00115 -0.00109 -0.00224 3.43139 R13 2.06581 0.00003 0.00019 0.00031 0.00050 2.06632 R14 2.06558 0.00010 0.00044 0.00020 0.00064 2.06621 R15 2.06539 0.00018 0.00064 0.00025 0.00088 2.06627 R16 3.43328 0.00006 -0.00081 -0.00066 -0.00146 3.43181 A1 1.90375 -0.00008 -0.00112 -0.00120 -0.00233 1.90142 A2 1.90507 -0.00029 -0.00246 -0.00013 -0.00258 1.90249 A3 1.91768 0.00011 0.00090 0.00154 0.00244 1.92012 A4 1.90367 -0.00018 -0.00108 -0.00081 -0.00188 1.90179 A5 1.91836 0.00000 0.00028 0.00162 0.00190 1.92027 A6 1.91513 0.00044 0.00340 -0.00106 0.00235 1.91748 A7 1.90503 -0.00027 -0.00241 0.00004 -0.00237 1.90265 A8 1.90463 -0.00031 -0.00204 -0.00045 -0.00249 1.90214 A9 1.91671 0.00023 0.00187 0.00046 0.00234 1.91905 A10 1.90565 -0.00036 -0.00303 0.00015 -0.00288 1.90277 A11 1.91741 0.00025 0.00119 0.00065 0.00184 1.91924 A12 1.91427 0.00045 0.00432 -0.00086 0.00346 1.91773 A13 1.90459 -0.00022 -0.00196 -0.00069 -0.00265 1.90193 A14 1.90484 -0.00030 -0.00221 -0.00092 -0.00314 1.90171 A15 1.91594 0.00030 0.00264 0.00062 0.00325 1.91919 A16 1.90443 -0.00022 -0.00181 -0.00076 -0.00257 1.90186 A17 1.91797 0.00009 0.00061 0.00131 0.00191 1.91988 A18 1.91592 0.00034 0.00265 0.00042 0.00307 1.91899 A19 1.90502 -0.00028 -0.00239 -0.00039 -0.00278 1.90225 A20 1.90559 -0.00040 -0.00299 -0.00014 -0.00313 1.90246 A21 1.91537 0.00040 0.00323 -0.00043 0.00280 1.91817 A22 1.90497 -0.00029 -0.00238 -0.00032 -0.00270 1.90227 A23 1.91763 0.00014 0.00099 0.00102 0.00200 1.91963 A24 1.91513 0.00043 0.00343 0.00026 0.00369 1.91882 A25 1.90915 0.00011 0.00150 -0.00113 0.00037 1.90952 A26 1.91003 -0.00001 0.00056 -0.00037 0.00019 1.91021 A27 1.91043 -0.00006 0.00018 -0.00042 -0.00024 1.91019 A28 1.91253 -0.00009 -0.00189 0.00153 -0.00036 1.91217 A29 1.91090 -0.00001 -0.00021 -0.00005 -0.00026 1.91064 A30 1.91076 0.00006 -0.00014 0.00044 0.00030 1.91106 D1 -1.03941 0.00001 -0.00814 0.00514 -0.00300 -1.04241 D2 1.05603 -0.00003 -0.00919 0.00610 -0.00310 1.05293 D3 -3.13310 0.00000 -0.00891 0.00615 -0.00276 -3.13586 D4 1.05568 -0.00002 -0.00879 0.00564 -0.00315 1.05254 D5 -3.13207 -0.00006 -0.00984 0.00659 -0.00324 -3.13531 D6 -1.03801 -0.00003 -0.00956 0.00665 -0.00291 -1.04092 D7 -3.13411 0.00003 -0.00780 0.00500 -0.00281 -3.13691 D8 -1.03867 -0.00002 -0.00886 0.00595 -0.00290 -1.04157 D9 1.05538 0.00001 -0.00857 0.00601 -0.00257 1.05282 D10 1.04594 0.00003 0.00075 0.00014 0.00088 1.04682 D11 -1.04796 0.00003 0.00029 0.00035 0.00065 -1.04732 D12 3.13934 0.00002 0.00176 -0.00110 0.00066 3.14000 D13 3.14140 0.00000 -0.00031 0.00089 0.00058 -3.14121 D14 1.04749 0.00000 -0.00077 0.00110 0.00034 1.04783 D15 -1.04839 -0.00001 0.00070 -0.00035 0.00035 -1.04804 D16 -1.04708 -0.00001 -0.00060 0.00094 0.00034 -1.04674 D17 -3.14098 -0.00001 -0.00106 0.00115 0.00010 -3.14088 D18 1.04632 -0.00002 0.00041 -0.00030 0.00011 1.04643 D19 1.04904 -0.00002 -0.00200 0.00105 -0.00096 1.04808 D20 -3.14077 0.00005 -0.00098 0.00037 -0.00061 -3.14138 D21 -1.04481 0.00002 -0.00248 0.00152 -0.00097 -1.04577 D22 -3.13936 -0.00005 -0.00239 0.00140 -0.00099 -3.14035 D23 -1.04599 0.00003 -0.00136 0.00072 -0.00064 -1.04663 D24 1.04998 -0.00001 -0.00287 0.00187 -0.00100 1.04898 D25 -1.04478 -0.00005 -0.00258 0.00154 -0.00104 -1.04582 D26 1.04859 0.00003 -0.00155 0.00086 -0.00069 1.04790 D27 -3.13863 -0.00001 -0.00306 0.00201 -0.00105 -3.13968 D28 1.04532 0.00005 0.00166 -0.00143 0.00023 1.04555 D29 -1.04730 -0.00004 -0.00016 0.00024 0.00008 -1.04722 D30 3.13892 0.00004 0.00238 -0.00188 0.00050 3.13942 D31 3.14007 0.00004 0.00136 -0.00154 -0.00019 3.13989 D32 1.04745 -0.00006 -0.00046 0.00013 -0.00034 1.04712 D33 -1.04951 0.00002 0.00207 -0.00199 0.00008 -1.04943 D34 -1.04858 0.00003 0.00119 -0.00115 0.00004 -1.04853 D35 -3.14120 -0.00006 -0.00063 0.00052 -0.00011 -3.14130 D36 1.04503 0.00002 0.00191 -0.00160 0.00031 1.04534 Item Value Threshold Converged? Maximum Force 0.000452 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.006820 0.000006 NO RMS Displacement 0.001926 0.000004 NO Predicted change in Energy=-1.034539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410179 0.929553 -1.481468 2 1 0 0.054886 1.963638 -1.487686 3 1 0 1.503482 0.929811 -1.492990 4 1 0 0.045461 0.422329 -2.378897 5 6 0 0.410079 0.929527 1.483072 6 1 0 0.050484 1.962227 1.490450 7 1 0 0.050606 0.420780 2.381457 8 1 0 1.503691 0.933550 1.489206 9 6 0 -2.011737 0.072316 -0.001065 10 1 0 -2.383805 -0.442303 -0.890997 11 1 0 -2.386641 -0.440620 0.889099 12 1 0 -2.385086 1.099864 -0.002802 13 6 0 0.410699 -1.638831 0.000577 14 1 0 1.504121 -1.646252 -0.000430 15 1 0 0.052148 -2.162607 0.890863 16 1 0 0.050284 -2.161973 -0.889368 17 15 0 -0.195925 0.072892 0.000979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093436 0.000000 3 H 1.093364 1.779679 0.000000 4 H 1.093469 1.780444 1.779942 0.000000 5 C 2.964540 3.165588 3.170564 3.912160 0.000000 6 H 3.166717 2.978140 3.475342 4.164512 1.093542 7 H 3.912843 4.165417 4.169089 4.760358 1.093225 8 H 3.165548 3.467276 2.982199 4.165334 1.093637 9 C 2.965153 3.171446 3.913810 3.163647 2.966929 10 H 3.168122 3.477327 4.166064 2.977040 3.914576 11 H 3.913971 4.170206 4.762929 4.164085 3.170450 12 H 3.166854 2.984032 4.167798 3.465897 3.170139 13 C 2.965309 3.913989 3.165887 3.169176 2.965511 14 H 3.166221 4.164555 2.977219 3.473301 3.167387 15 H 3.913770 4.762709 4.165594 4.168125 3.168614 16 H 3.168224 4.168773 3.469189 2.982840 3.913476 17 P 1.816282 2.419493 2.419553 2.417475 1.815947 6 7 8 9 10 6 H 0.000000 7 H 1.780436 0.000000 8 H 1.780447 1.780590 0.000000 9 C 3.170037 3.170347 3.914188 0.000000 10 H 4.168791 4.168960 4.761404 1.093273 0.000000 11 H 3.474893 2.984849 4.169312 1.093640 1.780099 12 H 2.984204 3.475406 4.168493 1.093273 1.779655 13 C 3.913707 3.168637 3.166669 2.965843 3.167939 14 H 4.166162 3.472566 2.978992 3.913405 4.166362 15 H 4.168184 2.982576 3.471481 3.170179 3.473950 16 H 4.761572 4.167603 4.165606 3.167501 2.980278 17 P 2.418435 2.418363 2.417488 1.815813 2.418236 11 12 13 14 15 11 H 0.000000 12 H 1.780051 0.000000 13 C 3.170220 3.913678 0.000000 14 H 4.169274 4.760997 1.093448 0.000000 15 H 2.985454 4.169228 1.093393 1.780239 0.000000 16 H 3.473415 4.166126 1.093425 1.780399 1.780232 17 P 2.419027 2.418080 1.816037 2.417771 2.418861 16 17 16 H 0.000000 17 P 2.418255 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258629 0.932755 1.535963 2 1 0 -0.198230 2.006202 1.336795 3 1 0 -1.243687 0.703724 1.951473 4 1 0 0.507392 0.662780 2.268083 5 6 0 -1.272880 0.463208 -1.209819 6 1 0 -1.212889 1.534075 -1.423074 7 1 0 -1.125672 -0.093777 -2.138926 8 1 0 -2.265217 0.234947 -0.810814 9 6 0 1.643662 0.383436 -0.671223 10 1 0 2.415647 0.106695 0.051757 11 1 0 1.808707 -0.173025 -1.598131 12 1 0 1.720523 1.453685 -0.880762 13 6 0 -0.112715 -1.779259 0.345692 14 1 0 -1.099525 -2.017386 0.752053 15 1 0 0.040254 -2.349650 -0.574506 16 1 0 0.650902 -2.066681 1.073603 17 15 0 0.000344 -0.000162 -0.000748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3113546 3.3098369 3.3083312 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7042247278 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.990255 -0.074466 0.000266 0.117687 Ang= -16.01 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009694 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010546 0.000024270 -0.000361623 2 1 -0.000091938 -0.000130087 0.000072444 3 1 -0.000040721 -0.000095944 0.000137264 4 1 0.000036818 0.000094838 0.000035501 5 6 0.000172821 0.000206558 0.000137351 6 1 0.000021618 -0.000166138 -0.000017490 7 1 0.000003783 -0.000012521 0.000041154 8 1 -0.000215881 -0.000012129 0.000031106 9 6 -0.000415649 -0.000041125 0.000219799 10 1 0.000074872 -0.000040615 -0.000041311 11 1 0.000166822 0.000080016 -0.000147846 12 1 0.000051570 0.000052552 0.000012424 13 6 0.000114751 -0.000228034 -0.000028566 14 1 -0.000092000 -0.000008919 -0.000008493 15 1 -0.000018042 0.000083514 -0.000036876 16 1 0.000030030 0.000057769 0.000054856 17 15 0.000190601 0.000135995 -0.000099694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415649 RMS 0.000126911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220672 RMS 0.000074384 Search for a local minimum. Step number 32 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 DE= -6.16D-06 DEPred=-1.03D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.4142D-01 5.0187D-02 Trust test= 5.95D-01 RLast= 1.67D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 ITU= -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00255 0.00789 0.02289 0.02533 Eigenvalues --- 0.05157 0.06633 0.08209 0.08933 0.09129 Eigenvalues --- 0.09206 0.09308 0.09421 0.10019 0.10709 Eigenvalues --- 0.10846 0.11973 0.12991 0.13951 0.14071 Eigenvalues --- 0.16528 0.16664 0.18232 0.18938 0.23092 Eigenvalues --- 0.23968 0.26555 0.28572 0.33017 0.34199 Eigenvalues --- 0.35882 0.36958 0.37251 0.38047 0.38355 Eigenvalues --- 0.40700 0.42710 0.44797 0.49789 0.54804 Eigenvalues --- 0.68633 0.90632 1.17352 1.56662 2.02895 Eigenvalue 1 is 2.69D-06 Eigenvector: D1 D7 D4 D2 D8 1 0.31526 0.31201 0.30960 0.26925 0.26599 D5 D3 D9 D6 R8 1 0.26358 0.25411 0.25085 0.24844 0.21498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.93803408D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.04017 -0.00289 0.00344 0.43207 0.60755 Iteration 1 RMS(Cart)= 0.00221426 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06630 -0.00009 -0.00028 0.00000 -0.00028 2.06601 R2 2.06616 -0.00004 -0.00013 0.00005 -0.00008 2.06607 R3 2.06636 -0.00008 -0.00035 0.00009 -0.00026 2.06609 R4 3.43228 0.00002 0.00016 0.00059 0.00075 3.43303 R5 2.06649 -0.00016 -0.00050 0.00007 -0.00043 2.06607 R6 2.06590 0.00004 0.00013 -0.00003 0.00010 2.06599 R7 2.06667 -0.00022 -0.00066 0.00007 -0.00059 2.06608 R8 3.43164 0.00016 0.00080 0.00056 0.00136 3.43300 R9 2.06599 0.00003 0.00003 0.00000 0.00003 2.06601 R10 2.06668 -0.00021 -0.00070 0.00005 -0.00064 2.06604 R11 2.06599 0.00003 0.00003 0.00004 0.00007 2.06606 R12 3.43139 0.00012 0.00111 0.00052 0.00163 3.43302 R13 2.06632 -0.00009 -0.00032 -0.00003 -0.00035 2.06596 R14 2.06621 -0.00006 -0.00021 0.00012 -0.00009 2.06612 R15 2.06627 -0.00008 -0.00025 0.00002 -0.00023 2.06605 R16 3.43181 0.00010 0.00068 0.00050 0.00118 3.43299 A1 1.90142 0.00018 0.00124 -0.00004 0.00120 1.90262 A2 1.90249 0.00000 0.00010 -0.00001 0.00009 1.90258 A3 1.92012 -0.00017 -0.00158 -0.00008 -0.00167 1.91846 A4 1.90179 0.00006 0.00083 -0.00014 0.00069 1.90248 A5 1.92027 -0.00022 -0.00169 0.00011 -0.00158 1.91869 A6 1.91748 0.00015 0.00113 0.00016 0.00130 1.91877 A7 1.90265 0.00001 -0.00007 0.00002 -0.00005 1.90260 A8 1.90214 0.00002 0.00044 -0.00017 0.00027 1.90242 A9 1.91905 -0.00005 -0.00046 0.00021 -0.00025 1.91880 A10 1.90277 -0.00003 -0.00020 0.00008 -0.00012 1.90266 A11 1.91924 0.00002 -0.00067 -0.00028 -0.00095 1.91829 A12 1.91773 0.00004 0.00096 0.00014 0.00109 1.91883 A13 1.90193 0.00009 0.00069 -0.00001 0.00069 1.90262 A14 1.90171 0.00009 0.00092 0.00002 0.00094 1.90265 A15 1.91919 -0.00009 -0.00060 -0.00002 -0.00061 1.91858 A16 1.90186 0.00008 0.00077 -0.00003 0.00073 1.90259 A17 1.91988 -0.00012 -0.00135 -0.00006 -0.00141 1.91847 A18 1.91899 -0.00005 -0.00039 0.00009 -0.00030 1.91869 A19 1.90225 0.00003 0.00037 -0.00001 0.00036 1.90261 A20 1.90246 0.00000 0.00010 -0.00003 0.00006 1.90252 A21 1.91817 0.00003 0.00049 0.00007 0.00056 1.91873 A22 1.90227 0.00005 0.00031 -0.00014 0.00016 1.90243 A23 1.91963 -0.00010 -0.00105 0.00008 -0.00096 1.91866 A24 1.91882 -0.00001 -0.00021 0.00004 -0.00017 1.91864 A25 1.90952 0.00008 0.00119 -0.00008 0.00112 1.91064 A26 1.91021 0.00000 0.00040 -0.00003 0.00037 1.91059 A27 1.91019 -0.00004 0.00044 0.00025 0.00069 1.91088 A28 1.91217 -0.00008 -0.00161 -0.00005 -0.00167 1.91050 A29 1.91064 0.00000 0.00005 0.00007 0.00011 1.91075 A30 1.91106 0.00003 -0.00046 -0.00016 -0.00063 1.91044 D1 -1.04241 0.00002 -0.00546 0.00171 -0.00375 -1.04616 D2 1.05293 -0.00002 -0.00647 0.00159 -0.00488 1.04806 D3 -3.13586 -0.00001 -0.00652 0.00153 -0.00499 -3.14086 D4 1.05254 0.00000 -0.00599 0.00169 -0.00430 1.04823 D5 -3.13531 -0.00004 -0.00699 0.00156 -0.00543 -3.14074 D6 -1.04092 -0.00003 -0.00704 0.00150 -0.00555 -1.04647 D7 -3.13691 0.00003 -0.00531 0.00168 -0.00363 -3.14054 D8 -1.04157 -0.00002 -0.00631 0.00155 -0.00476 -1.04633 D9 1.05282 0.00000 -0.00636 0.00149 -0.00487 1.04794 D10 1.04682 0.00001 -0.00012 -0.00033 -0.00045 1.04637 D11 -1.04732 0.00001 -0.00035 -0.00022 -0.00058 -1.04789 D12 3.14000 0.00002 0.00117 -0.00003 0.00114 3.14114 D13 -3.14121 0.00000 -0.00092 -0.00035 -0.00127 3.14070 D14 1.04783 -0.00001 -0.00115 -0.00024 -0.00139 1.04644 D15 -1.04804 0.00000 0.00038 -0.00005 0.00033 -1.04771 D16 -1.04674 0.00000 -0.00098 -0.00035 -0.00132 -1.04807 D17 -3.14088 -0.00001 -0.00121 -0.00024 -0.00144 3.14086 D18 1.04643 0.00000 0.00032 -0.00004 0.00027 1.04671 D19 1.04808 -0.00002 -0.00112 0.00051 -0.00061 1.04748 D20 -3.14138 0.00004 -0.00040 0.00037 -0.00003 -3.14141 D21 -1.04577 0.00001 -0.00162 0.00032 -0.00130 -1.04707 D22 -3.14035 -0.00003 -0.00149 0.00046 -0.00103 -3.14138 D23 -1.04663 0.00002 -0.00077 0.00032 -0.00045 -1.04709 D24 1.04898 -0.00001 -0.00199 0.00027 -0.00172 1.04726 D25 -1.04582 -0.00003 -0.00164 0.00044 -0.00120 -1.04702 D26 1.04790 0.00002 -0.00092 0.00030 -0.00062 1.04728 D27 -3.13968 -0.00001 -0.00214 0.00025 -0.00189 -3.14157 D28 1.04555 0.00003 0.00151 0.00007 0.00158 1.04713 D29 -1.04722 -0.00005 -0.00025 -0.00003 -0.00028 -1.04750 D30 3.13942 0.00003 0.00198 0.00010 0.00208 3.14150 D31 3.13989 0.00004 0.00162 0.00016 0.00177 -3.14153 D32 1.04712 -0.00004 -0.00014 0.00006 -0.00009 1.04703 D33 -1.04943 0.00003 0.00209 0.00018 0.00227 -1.04716 D34 -1.04853 0.00002 0.00121 0.00005 0.00126 -1.04728 D35 -3.14130 -0.00006 -0.00055 -0.00005 -0.00060 3.14128 D36 1.04534 0.00002 0.00168 0.00007 0.00175 1.04709 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.008132 0.000006 NO RMS Displacement 0.002214 0.000004 NO Predicted change in Energy=-2.100023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410438 0.929712 -1.483366 2 1 0 0.050582 1.962055 -1.490294 3 1 0 1.503721 0.933558 -1.491449 4 1 0 0.049552 0.420738 -2.381182 5 6 0 0.410221 0.929784 1.483258 6 1 0 0.050354 1.962152 1.490514 7 1 0 0.049111 0.420436 2.380708 8 1 0 1.503505 0.933854 1.491542 9 6 0 -2.011615 0.072875 -0.000111 10 1 0 -2.384117 -0.441322 -0.890123 11 1 0 -2.384056 -0.440966 0.890146 12 1 0 -2.384507 1.100630 -0.000270 13 6 0 0.410552 -1.639622 0.000149 14 1 0 1.503776 -1.648509 0.000077 15 1 0 0.050184 -2.162224 0.890334 16 1 0 0.050168 -2.162415 -0.889866 17 15 0 -0.194940 0.073165 -0.000068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093320 1.780286 0.000000 4 H 1.093329 1.780264 1.780229 0.000000 5 C 2.966624 3.168112 3.169328 3.914474 0.000000 6 H 3.168525 2.980808 3.473094 4.167252 1.093315 7 H 3.914203 4.166683 4.168068 4.761891 1.093277 8 H 3.169367 3.472683 2.982991 4.168364 1.093324 9 C 2.966572 3.168959 3.914390 3.168425 2.966474 10 H 3.168787 3.473354 4.167394 2.981468 3.914230 11 H 3.914270 4.167549 4.761945 4.167321 3.168394 12 H 3.168675 2.981926 4.167715 3.472124 3.168682 13 C 2.966866 3.914470 3.168776 3.169565 2.966726 14 H 3.169103 4.167631 2.981899 3.473751 3.169114 15 H 3.914626 4.762044 4.167676 4.168274 3.168864 16 H 3.169114 4.167945 3.472718 2.982734 3.914467 17 P 1.816680 2.418462 2.418665 2.418737 1.816665 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780181 1.780303 0.000000 9 C 3.169077 3.167916 3.914382 0.000000 10 H 4.167826 4.166721 4.762042 1.093287 0.000000 11 H 3.473006 2.980619 4.167126 1.093299 1.780269 12 H 2.982148 3.471919 4.167728 1.093311 1.780297 13 C 3.914550 3.168839 3.168845 2.966402 3.168388 14 H 4.167818 3.473325 2.982124 3.914222 4.167190 15 H 4.167816 2.981836 3.472649 3.168529 3.472370 16 H 4.762170 4.167466 4.167754 3.168460 2.981259 17 P 2.418734 2.418316 2.418760 1.816676 2.418552 11 12 13 14 15 11 H 0.000000 12 H 1.780270 0.000000 13 C 3.168391 3.914248 0.000000 14 H 4.167207 4.761986 1.093260 0.000000 15 H 2.981317 4.167387 1.093346 1.780277 0.000000 16 H 3.472358 4.167312 1.093305 1.780189 1.780200 17 P 2.418479 2.418655 1.816662 2.418635 2.418649 16 17 16 H 0.000000 17 P 2.418602 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326697 1.208146 0.284325 2 1 0 -2.215863 0.925951 -0.285786 3 1 0 -1.580421 1.239947 1.347321 4 1 0 -1.000330 2.201987 -0.033689 5 6 0 -0.556014 -1.645994 0.530877 6 1 0 -1.441515 -1.941843 -0.038069 7 1 0 0.237149 -2.379238 0.362064 8 1 0 -0.805696 -1.630001 1.595189 9 6 0 0.412347 -0.041489 -1.768646 10 1 0 0.748280 0.945997 -2.096212 11 1 0 1.210430 -0.766851 -1.948135 12 1 0 -0.467796 -0.329249 -2.349912 13 6 0 1.470363 0.479288 0.953290 14 1 0 1.230686 0.506840 2.019599 15 1 0 2.273910 -0.243346 0.787409 16 1 0 1.811614 1.469391 0.639348 17 15 0 -0.000029 0.000047 0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3083699 3.3080369 3.3077302 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6466363821 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.620270 0.541132 -0.240738 -0.514283 Ang= 103.33 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010105 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007752 -0.000064676 0.000048496 2 1 -0.000002196 0.000000545 0.000003624 3 1 -0.000018632 0.000001785 0.000019819 4 1 -0.000004252 -0.000001601 0.000033479 5 6 -0.000004680 -0.000030828 -0.000069276 6 1 -0.000018556 -0.000024503 -0.000018209 7 1 0.000005949 -0.000001539 0.000013339 8 1 -0.000020505 -0.000017746 -0.000014302 9 6 0.000093011 0.000011762 0.000010810 10 1 0.000004142 0.000000922 -0.000000636 11 1 -0.000001092 0.000001577 -0.000005506 12 1 0.000014962 -0.000012228 -0.000002382 13 6 -0.000047812 0.000060633 0.000014995 14 1 0.000017428 0.000014955 0.000008399 15 1 0.000007079 0.000036427 -0.000019085 16 1 -0.000003595 0.000019461 -0.000003231 17 15 -0.000013501 0.000005054 -0.000020335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093011 RMS 0.000026416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132924 RMS 0.000029950 Search for a local minimum. Step number 33 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 DE= -4.11D-07 DEPred=-2.10D-06 R= 1.96D-01 Trust test= 1.96D-01 RLast= 1.65D-02 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 ITU= 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00287 0.01420 0.02111 0.04468 Eigenvalues --- 0.05149 0.06257 0.08346 0.08952 0.09136 Eigenvalues --- 0.09246 0.09325 0.09410 0.10049 0.10592 Eigenvalues --- 0.10821 0.11774 0.13266 0.13582 0.15753 Eigenvalues --- 0.16504 0.17724 0.18215 0.20690 0.21800 Eigenvalues --- 0.24247 0.26442 0.28213 0.31876 0.33810 Eigenvalues --- 0.35647 0.36950 0.37276 0.37811 0.38388 Eigenvalues --- 0.40726 0.42620 0.44532 0.49818 0.54236 Eigenvalues --- 0.61995 0.89363 1.16243 1.35693 2.00871 Eigenvalue 1 is 1.63D-05 Eigenvector: D1 D2 D7 D4 D8 1 -0.33548 -0.32871 -0.31629 -0.31129 -0.30951 D5 D3 D9 D6 A6 1 -0.30452 -0.29718 -0.27799 -0.27299 -0.11879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.85326693D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.15408 -0.01787 0.00476 0.00378 1.16341 Iteration 1 RMS(Cart)= 0.00090313 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00001 -0.00038 -0.00037 2.06564 R2 2.06607 -0.00002 -0.00006 -0.00029 -0.00035 2.06572 R3 2.06609 -0.00003 -0.00008 -0.00011 -0.00019 2.06590 R4 3.43303 -0.00013 -0.00067 -0.00037 -0.00104 3.43199 R5 2.06607 -0.00002 -0.00006 -0.00016 -0.00022 2.06585 R6 2.06599 0.00001 0.00003 -0.00031 -0.00028 2.06572 R7 2.06608 -0.00002 -0.00008 -0.00048 -0.00056 2.06552 R8 3.43300 -0.00012 -0.00067 -0.00056 -0.00123 3.43177 R9 2.06601 0.00000 0.00000 -0.00024 -0.00024 2.06577 R10 2.06604 0.00000 -0.00003 -0.00017 -0.00020 2.06583 R11 2.06606 -0.00002 -0.00004 -0.00016 -0.00021 2.06585 R12 3.43302 -0.00011 -0.00060 -0.00020 -0.00080 3.43222 R13 2.06596 0.00002 0.00006 -0.00021 -0.00015 2.06581 R14 2.06612 -0.00004 -0.00012 -0.00004 -0.00016 2.06597 R15 2.06605 0.00000 -0.00002 -0.00039 -0.00041 2.06564 R16 3.43299 -0.00013 -0.00060 -0.00049 -0.00109 3.43190 A1 1.90262 0.00001 0.00002 -0.00006 -0.00005 1.90258 A2 1.90258 0.00001 0.00002 -0.00033 -0.00031 1.90226 A3 1.91846 0.00000 0.00013 -0.00027 -0.00014 1.91832 A4 1.90248 0.00002 0.00014 -0.00049 -0.00035 1.90213 A5 1.91869 -0.00002 -0.00008 0.00005 -0.00003 1.91866 A6 1.91877 -0.00003 -0.00022 0.00109 0.00087 1.91964 A7 1.90260 0.00001 -0.00003 -0.00026 -0.00029 1.90232 A8 1.90242 0.00003 0.00020 -0.00022 -0.00002 1.90239 A9 1.91880 -0.00004 -0.00023 0.00067 0.00044 1.91924 A10 1.90266 0.00000 -0.00006 -0.00006 -0.00012 1.90254 A11 1.91829 0.00002 0.00037 -0.00028 0.00009 1.91838 A12 1.91883 -0.00003 -0.00025 0.00014 -0.00011 1.91872 A13 1.90262 0.00000 0.00000 -0.00007 -0.00007 1.90255 A14 1.90265 0.00001 -0.00002 0.00015 0.00014 1.90279 A15 1.91858 0.00000 0.00000 -0.00020 -0.00020 1.91838 A16 1.90259 0.00000 0.00003 -0.00007 -0.00004 1.90256 A17 1.91847 0.00001 0.00011 0.00000 0.00011 1.91858 A18 1.91869 -0.00002 -0.00013 0.00018 0.00006 1.91875 A19 1.90261 0.00001 0.00001 -0.00015 -0.00014 1.90247 A20 1.90252 0.00002 0.00008 0.00023 0.00030 1.90283 A21 1.91873 -0.00001 -0.00012 0.00004 -0.00008 1.91865 A22 1.90243 0.00002 0.00018 -0.00014 0.00004 1.90247 A23 1.91866 -0.00002 -0.00005 0.00043 0.00038 1.91904 A24 1.91864 -0.00002 -0.00009 -0.00041 -0.00050 1.91814 A25 1.91064 0.00001 0.00005 0.00014 0.00019 1.91084 A26 1.91059 0.00000 0.00001 0.00004 0.00005 1.91063 A27 1.91088 -0.00001 -0.00030 0.00043 0.00013 1.91101 A28 1.91050 0.00000 0.00012 -0.00019 -0.00008 1.91042 A29 1.91075 -0.00001 -0.00008 -0.00005 -0.00012 1.91063 A30 1.91044 0.00001 0.00020 -0.00037 -0.00017 1.91027 D1 -1.04616 -0.00001 -0.00176 0.00382 0.00206 -1.04410 D2 1.04806 0.00000 -0.00158 0.00369 0.00211 1.05017 D3 -3.14086 0.00001 -0.00152 0.00353 0.00201 -3.13884 D4 1.04823 -0.00001 -0.00171 0.00361 0.00189 1.05013 D5 -3.14074 -0.00001 -0.00153 0.00348 0.00195 -3.13879 D6 -1.04647 0.00000 -0.00147 0.00331 0.00185 -1.04462 D7 -3.14054 -0.00001 -0.00173 0.00372 0.00199 -3.13856 D8 -1.04633 0.00000 -0.00155 0.00359 0.00204 -1.04429 D9 1.04794 0.00001 -0.00148 0.00342 0.00194 1.04988 D10 1.04637 0.00001 0.00038 -0.00049 -0.00011 1.04626 D11 -1.04789 0.00000 0.00026 -0.00050 -0.00024 -1.04813 D12 3.14114 -0.00001 -0.00001 0.00010 0.00009 3.14123 D13 3.14070 0.00001 0.00043 -0.00057 -0.00013 3.14057 D14 1.04644 0.00001 0.00032 -0.00058 -0.00026 1.04618 D15 -1.04771 0.00000 0.00005 0.00002 0.00007 -1.04764 D16 -1.04807 0.00001 0.00043 -0.00072 -0.00030 -1.04836 D17 3.14086 0.00001 0.00031 -0.00073 -0.00042 3.14043 D18 1.04671 0.00000 0.00004 -0.00013 -0.00009 1.04662 D19 1.04748 -0.00001 -0.00055 0.00079 0.00024 1.04772 D20 -3.14141 0.00000 -0.00041 0.00086 0.00046 -3.14095 D21 -1.04707 0.00000 -0.00031 0.00046 0.00016 -1.04691 D22 -3.14138 0.00000 -0.00048 0.00058 0.00010 -3.14128 D23 -1.04709 0.00000 -0.00034 0.00065 0.00032 -1.04677 D24 1.04726 0.00000 -0.00024 0.00025 0.00002 1.04728 D25 -1.04702 0.00000 -0.00045 0.00061 0.00016 -1.04686 D26 1.04728 0.00000 -0.00031 0.00068 0.00038 1.04766 D27 -3.14157 0.00000 -0.00020 0.00028 0.00008 -3.14149 D28 1.04713 0.00000 -0.00014 0.00039 0.00025 1.04738 D29 -1.04750 0.00001 0.00003 -0.00002 0.00001 -1.04749 D30 3.14150 0.00000 -0.00019 0.00047 0.00028 -3.14141 D31 -3.14153 0.00000 -0.00023 0.00050 0.00027 -3.14126 D32 1.04703 0.00000 -0.00006 0.00009 0.00003 1.04706 D33 -1.04716 0.00000 -0.00028 0.00058 0.00030 -1.04686 D34 -1.04728 0.00000 -0.00010 0.00034 0.00024 -1.04704 D35 3.14128 0.00000 0.00007 -0.00007 0.00000 3.14128 D36 1.04709 0.00000 -0.00015 0.00042 0.00027 1.04736 Item Value Threshold Converged? Maximum Force 0.000133 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.003539 0.000006 NO RMS Displacement 0.000903 0.000004 NO Predicted change in Energy=-2.782049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410229 0.929422 -1.483116 2 1 0 0.051983 1.962124 -1.488971 3 1 0 1.503322 0.931685 -1.492169 4 1 0 0.048199 0.422166 -2.381320 5 6 0 0.409883 0.929570 1.482732 6 1 0 0.050264 1.961896 1.490356 7 1 0 0.048733 0.420360 2.380066 8 1 0 1.502872 0.933437 1.491160 9 6 0 -2.011085 0.072636 -0.000119 10 1 0 -2.383282 -0.441940 -0.889884 11 1 0 -2.383479 -0.440989 0.890152 12 1 0 -2.384182 1.100201 -0.000570 13 6 0 0.410474 -1.638993 0.000423 14 1 0 1.503619 -1.647786 0.000599 15 1 0 0.050114 -2.161791 0.890393 16 1 0 0.050097 -2.161346 -0.889585 17 15 0 -0.194834 0.073246 -0.000148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093091 0.000000 3 H 1.093132 1.779943 0.000000 4 H 1.093227 1.779824 1.779770 0.000000 5 C 2.965847 3.166272 3.169486 3.913971 0.000000 6 H 3.168140 2.979327 3.473926 4.166611 1.093198 7 H 3.913310 4.164912 4.167911 4.761387 1.093130 8 H 3.168627 3.470512 2.983329 4.168162 1.093028 9 C 2.965827 3.169084 3.913468 3.167482 2.965514 10 H 3.168006 3.474039 4.165967 2.980464 3.913070 11 H 3.913468 4.167332 4.760977 4.166609 3.167405 12 H 3.167939 2.982138 4.167247 3.470473 3.167980 13 C 2.966082 3.913419 3.167101 3.170540 2.965594 14 H 3.168425 4.166235 2.980273 3.475125 3.167923 15 H 3.913928 4.761098 4.166294 4.169047 3.168093 16 H 3.167779 4.166806 3.470131 2.983256 3.912939 17 P 1.816131 2.417720 2.418011 2.418841 1.816014 6 7 8 9 10 6 H 0.000000 7 H 1.779866 0.000000 8 H 1.779831 1.779866 0.000000 9 C 3.168593 3.166866 3.913156 0.000000 10 H 4.167267 4.165432 4.760591 1.093161 0.000000 11 H 3.472349 2.979500 4.165812 1.093193 1.780036 12 H 2.981930 3.471122 4.166804 1.093202 1.780191 13 C 3.913573 3.167726 3.167495 2.965404 3.167120 14 H 4.166704 3.472144 2.980685 3.913183 4.165936 15 H 4.167104 2.981045 3.471580 3.167684 3.471122 16 H 4.760803 4.166033 4.166076 3.167065 2.979545 17 P 2.418404 2.417691 2.417878 1.816251 2.417922 11 12 13 14 15 11 H 0.000000 12 H 1.780071 0.000000 13 C 3.167492 3.913219 0.000000 14 H 4.166197 4.760928 1.093181 0.000000 15 H 2.980527 4.166558 1.093263 1.780059 0.000000 16 H 3.471223 4.165784 1.093087 1.780141 1.779978 17 P 2.418107 2.418239 1.816083 2.417994 2.418358 16 17 16 H 0.000000 17 P 2.417538 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775059 0.302239 0.238326 2 1 0 -2.351903 -0.275543 -0.488494 3 1 0 -2.071908 0.003335 1.247026 4 1 0 -1.994641 1.364618 0.103121 5 6 0 0.348295 -1.768357 0.222640 6 1 0 -0.218293 -2.354921 -0.505374 7 1 0 1.415236 -1.958482 0.079727 8 1 0 0.062952 -2.080496 1.230538 9 6 0 0.480287 0.505026 -1.676985 10 1 0 0.274165 1.569168 -1.818816 11 1 0 1.547995 0.325870 -1.828552 12 1 0 -0.085444 -0.069013 -2.415578 13 6 0 0.946716 0.961175 1.215763 14 1 0 0.663606 0.663108 2.228703 15 1 0 2.016956 0.784939 1.078829 16 1 0 0.742322 2.027335 1.087831 17 15 0 -0.000165 -0.000028 0.000172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104161 3.3097736 3.3094894 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7148000557 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.958823 -0.083174 0.054684 -0.265988 Ang= -33.00 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012587 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037920 -0.000023829 -0.000072940 2 1 -0.000038637 0.000136339 0.000001687 3 1 0.000115098 0.000021075 0.000021644 4 1 -0.000049425 -0.000077925 0.000011643 5 6 -0.000024437 0.000066817 0.000034377 6 1 -0.000043129 0.000050970 -0.000042214 7 1 -0.000020702 -0.000061068 0.000098841 8 1 0.000176683 -0.000005168 -0.000000500 9 6 0.000037565 0.000015360 0.000005720 10 1 -0.000055709 -0.000025414 -0.000066207 11 1 -0.000019547 -0.000029442 0.000052213 12 1 -0.000026207 0.000050576 -0.000012998 13 6 0.000026427 -0.000016097 0.000054992 14 1 0.000076947 -0.000014439 -0.000018621 15 1 -0.000019639 0.000020992 0.000024453 16 1 -0.000011169 -0.000089425 -0.000110666 17 15 -0.000162041 -0.000019323 0.000018577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176683 RMS 0.000060115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176084 RMS 0.000050180 Search for a local minimum. Step number 34 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 DE= -2.48D-06 DEPred=-2.78D-07 R= 8.92D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 1.4142D-01 1.9985D-02 Trust test= 8.92D+00 RLast= 6.66D-03 DXMaxT set to 8.41D-02 ITU= 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 ITU= 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00596 0.01604 0.02688 0.04551 Eigenvalues --- 0.05523 0.07813 0.08343 0.09008 0.09135 Eigenvalues --- 0.09254 0.09328 0.09451 0.10241 0.10626 Eigenvalues --- 0.11461 0.11950 0.13074 0.14057 0.14959 Eigenvalues --- 0.16473 0.16687 0.18376 0.19070 0.23709 Eigenvalues --- 0.24420 0.27390 0.28655 0.33431 0.35206 Eigenvalues --- 0.36565 0.36939 0.37252 0.37865 0.38331 Eigenvalues --- 0.40833 0.42689 0.44798 0.49880 0.54356 Eigenvalues --- 0.60409 0.88683 1.15964 1.33850 2.00400 Eigenvalue 1 is 5.83D-05 Eigenvector: D9 D7 D3 D6 D1 1 -0.34328 -0.34211 -0.32924 -0.32839 -0.32807 D4 D8 D2 D5 D24 1 -0.32722 -0.32513 -0.31109 -0.31024 -0.05101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.78086220D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10417 0.33804 0.49843 0.05207 0.00729 Iteration 1 RMS(Cart)= 0.00896743 RMS(Int)= 0.00009392 Iteration 2 RMS(Cart)= 0.00009683 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06564 0.00014 0.00045 0.00080 0.00126 2.06690 R2 2.06572 0.00012 0.00033 0.00026 0.00059 2.06631 R3 2.06590 0.00004 0.00029 0.00027 0.00056 2.06646 R4 3.43199 0.00008 0.00061 -0.00212 -0.00152 3.43047 R5 2.06585 0.00006 0.00038 0.00025 0.00063 2.06648 R6 2.06572 0.00012 0.00015 0.00060 0.00074 2.06646 R7 2.06552 0.00018 0.00080 0.00016 0.00095 2.06648 R8 3.43177 0.00013 0.00046 -0.00123 -0.00076 3.43100 R9 2.06577 0.00009 0.00013 0.00062 0.00075 2.06653 R10 2.06583 0.00006 0.00050 0.00003 0.00053 2.06637 R11 2.06585 0.00006 0.00009 0.00059 0.00068 2.06653 R12 3.43222 0.00006 -0.00009 -0.00249 -0.00258 3.42964 R13 2.06581 0.00008 0.00027 0.00049 0.00076 2.06657 R14 2.06597 0.00002 0.00015 0.00047 0.00062 2.06659 R15 2.06564 0.00014 0.00048 0.00044 0.00093 2.06656 R16 3.43190 0.00012 0.00033 -0.00187 -0.00155 3.43035 A1 1.90258 -0.00001 -0.00050 0.00058 0.00008 1.90266 A2 1.90226 0.00005 0.00039 0.00168 0.00207 1.90434 A3 1.91832 0.00002 0.00089 -0.00010 0.00079 1.91910 A4 1.90213 0.00006 -0.00001 0.00150 0.00149 1.90362 A5 1.91866 0.00000 0.00084 -0.00121 -0.00037 1.91828 A6 1.91964 -0.00012 -0.00161 -0.00239 -0.00400 1.91565 A7 1.90232 0.00003 0.00047 -0.00012 0.00036 1.90267 A8 1.90239 0.00003 -0.00007 0.00060 0.00053 1.90292 A9 1.91924 -0.00007 -0.00051 0.00052 0.00001 1.91925 A10 1.90254 -0.00001 0.00034 0.00051 0.00085 1.90338 A11 1.91838 0.00002 0.00030 0.00035 0.00065 1.91903 A12 1.91872 0.00000 -0.00052 -0.00184 -0.00236 1.91636 A13 1.90255 -0.00001 -0.00017 0.00049 0.00032 1.90288 A14 1.90279 -0.00003 -0.00044 0.00067 0.00023 1.90301 A15 1.91838 0.00004 0.00033 -0.00084 -0.00051 1.91787 A16 1.90256 0.00000 -0.00025 0.00101 0.00075 1.90331 A17 1.91858 -0.00001 0.00057 -0.00094 -0.00037 1.91822 A18 1.91875 0.00000 -0.00005 -0.00035 -0.00040 1.91834 A19 1.90247 0.00002 0.00013 0.00019 0.00032 1.90279 A20 1.90283 -0.00004 -0.00017 -0.00069 -0.00086 1.90197 A21 1.91865 0.00002 -0.00036 0.00109 0.00072 1.91937 A22 1.90247 0.00001 0.00000 -0.00023 -0.00023 1.90223 A23 1.91904 -0.00006 0.00004 -0.00181 -0.00177 1.91727 A24 1.91814 0.00006 0.00036 0.00145 0.00181 1.91996 A25 1.91084 -0.00001 -0.00086 0.00006 -0.00080 1.91003 A26 1.91063 0.00000 -0.00023 0.00046 0.00023 1.91086 A27 1.91101 -0.00002 -0.00044 0.00081 0.00037 1.91138 A28 1.91042 0.00001 0.00096 0.00021 0.00118 1.91160 A29 1.91063 0.00000 0.00013 -0.00040 -0.00027 1.91037 A30 1.91027 0.00002 0.00045 -0.00115 -0.00070 1.90956 D1 -1.04410 -0.00002 0.00050 -0.02495 -0.02445 -1.06855 D2 1.05017 -0.00001 0.00101 -0.02437 -0.02337 1.02680 D3 -3.13884 0.00000 0.00114 -0.02500 -0.02386 3.12048 D4 1.05013 -0.00001 0.00097 -0.02507 -0.02410 1.02603 D5 -3.13879 0.00000 0.00148 -0.02448 -0.02301 3.12138 D6 -1.04462 0.00001 0.00161 -0.02511 -0.02350 -1.06813 D7 -3.13856 -0.00001 0.00047 -0.02547 -0.02499 3.11963 D8 -1.04429 -0.00001 0.00098 -0.02489 -0.02391 -1.06820 D9 1.04988 0.00000 0.00111 -0.02551 -0.02440 1.02548 D10 1.04626 0.00001 0.00015 0.00127 0.00142 1.04767 D11 -1.04813 0.00001 0.00038 0.00053 0.00091 -1.04723 D12 3.14123 -0.00002 -0.00084 0.00205 0.00122 -3.14074 D13 3.14057 0.00001 0.00060 0.00166 0.00227 -3.14035 D14 1.04618 0.00001 0.00083 0.00093 0.00176 1.04794 D15 -1.04764 -0.00002 -0.00039 0.00245 0.00207 -1.04557 D16 -1.04836 0.00002 0.00088 0.00136 0.00224 -1.04612 D17 3.14043 0.00001 0.00111 0.00062 0.00173 -3.14102 D18 1.04662 -0.00001 -0.00011 0.00214 0.00204 1.04865 D19 1.04772 0.00000 0.00031 -0.00309 -0.00278 1.04493 D20 -3.14095 -0.00001 -0.00031 -0.00260 -0.00290 3.13933 D21 -1.04691 0.00001 0.00072 -0.00366 -0.00294 -1.04986 D22 -3.14128 0.00000 0.00066 -0.00360 -0.00293 3.13897 D23 -1.04677 -0.00001 0.00005 -0.00311 -0.00306 -1.04983 D24 1.04728 0.00001 0.00107 -0.00417 -0.00310 1.04418 D25 -1.04686 0.00000 0.00068 -0.00317 -0.00249 -1.04935 D26 1.04766 -0.00001 0.00007 -0.00268 -0.00261 1.04504 D27 -3.14149 0.00001 0.00109 -0.00374 -0.00265 3.13905 D28 1.04738 -0.00001 -0.00105 -0.00065 -0.00170 1.04568 D29 -1.04749 0.00002 0.00019 -0.00097 -0.00078 -1.04827 D30 -3.14141 0.00000 -0.00134 -0.00029 -0.00162 3.14016 D31 -3.14126 -0.00001 -0.00110 -0.00087 -0.00197 3.13996 D32 1.04706 0.00001 0.00015 -0.00120 -0.00105 1.04601 D33 -1.04686 -0.00001 -0.00138 -0.00051 -0.00189 -1.04875 D34 -1.04704 -0.00001 -0.00084 -0.00139 -0.00223 -1.04927 D35 3.14128 0.00002 0.00040 -0.00171 -0.00131 3.13997 D36 1.04736 0.00000 -0.00113 -0.00103 -0.00215 1.04521 Item Value Threshold Converged? Maximum Force 0.000176 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.038174 0.000006 NO RMS Displacement 0.008971 0.000004 NO Predicted change in Energy=-1.857920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410124 0.930059 -1.481860 2 1 0 0.033260 1.956680 -1.499871 3 1 0 1.503347 0.951886 -1.478689 4 1 0 0.065836 0.406531 -2.378060 5 6 0 0.411868 0.928289 1.482159 6 1 0 0.052586 1.961074 1.491235 7 1 0 0.052826 0.418247 2.380345 8 1 0 1.505390 0.931141 1.486232 9 6 0 -2.010268 0.074102 0.000059 10 1 0 -2.382470 -0.437463 -0.891925 11 1 0 -2.382573 -0.442722 0.888860 12 1 0 -2.382485 1.102363 0.002903 13 6 0 0.407469 -1.638561 -0.000551 14 1 0 1.500997 -1.649544 -0.002172 15 1 0 0.047109 -2.159343 0.891003 16 1 0 0.045294 -2.162515 -0.889491 17 15 0 -0.195383 0.073676 -0.000176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093756 0.000000 3 H 1.093445 1.780791 0.000000 4 H 1.093522 1.781920 1.781212 0.000000 5 C 2.964020 3.177017 3.155710 3.910660 0.000000 6 H 3.167037 2.991173 3.455954 4.169920 1.093532 7 H 3.912320 4.174116 4.157034 4.758438 1.093523 8 H 3.163728 3.483635 2.964994 4.156956 1.093533 9 C 2.964295 3.157514 3.911865 3.174298 2.965299 10 H 3.164921 3.455035 4.168232 2.985821 3.912784 11 H 3.912032 4.159256 4.759263 4.169977 3.168686 12 H 3.167471 2.970523 4.161423 3.485318 3.166530 13 C 2.965146 3.913279 3.177460 3.154626 2.964316 14 H 3.167622 4.171595 2.991244 3.454269 3.167753 15 H 3.912373 4.760055 4.173226 4.155819 3.164804 16 H 3.169861 4.164190 3.488920 2.969218 3.913076 17 P 1.815329 2.418071 2.417217 2.415235 1.815609 6 7 8 9 10 6 H 0.000000 7 H 1.780684 0.000000 8 H 1.780850 1.781136 0.000000 9 C 3.168539 3.168683 3.911915 0.000000 10 H 4.166765 4.167812 4.758588 1.093558 0.000000 11 H 3.474348 2.982777 4.166606 1.093474 1.780793 12 H 2.980284 3.471453 4.164751 1.093560 1.780949 13 C 3.912639 3.166212 3.165332 2.962882 3.165587 14 H 4.167100 3.471217 2.979144 3.911514 4.164386 15 H 4.163911 2.976935 3.468714 3.164626 3.470815 16 H 4.761502 4.165599 4.164931 3.165295 2.978229 17 P 2.418279 2.418103 2.416048 1.814885 2.416573 11 12 13 14 15 11 H 0.000000 12 H 1.781069 0.000000 13 C 3.163134 3.911076 0.000000 14 H 4.163228 4.759669 1.093584 0.000000 15 H 2.974920 4.162977 1.093592 1.780856 0.000000 16 H 3.466231 4.165322 1.093577 1.780321 1.780498 17 P 2.416785 2.416944 1.815265 2.418097 2.416480 16 17 16 H 0.000000 17 P 2.418544 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937276 1.285796 0.874194 2 1 0 -1.565889 1.835252 0.167621 3 1 0 -1.573948 0.828835 1.636728 4 1 0 -0.246744 1.983245 1.356399 5 6 0 -1.154351 -1.173464 -0.766029 6 1 0 -1.799963 -0.651653 -1.477866 7 1 0 -0.598245 -1.952820 -1.294369 8 1 0 -1.775675 -1.638233 0.004530 9 6 0 1.026333 0.767697 -1.285170 10 1 0 1.722524 1.477826 -0.830302 11 1 0 1.596202 -0.000746 -1.814726 12 1 0 0.392213 1.298493 -2.000726 13 6 0 1.065089 -0.880067 1.176950 14 1 0 0.455543 -1.345173 1.956730 15 1 0 1.631248 -1.657291 0.656058 16 1 0 1.765558 -0.181231 1.642658 17 15 0 -0.000106 0.000248 -0.000160 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3146362 3.3128604 3.3107834 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8001260595 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.38D-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= 0.000000 0.000000 0.000000 Rot= 0.852701 -0.294676 -0.027548 0.430474 Ang= -62.99 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827003950 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001516 0.000125295 -0.000265717 2 1 0.000110828 -0.000317134 -0.000063992 3 1 -0.000108970 -0.000048402 -0.000135057 4 1 0.000122680 0.000329465 -0.000055988 5 6 0.000105568 0.000092380 0.000242786 6 1 0.000074798 -0.000146981 -0.000008922 7 1 0.000105741 0.000094848 -0.000106054 8 1 -0.000151620 0.000060991 0.000172669 9 6 -0.000511798 0.000046433 -0.000079698 10 1 -0.000046697 0.000100953 0.000164460 11 1 -0.000054640 0.000087539 -0.000121492 12 1 -0.000039880 -0.000211160 0.000011667 13 6 0.000277629 -0.000540408 0.000034212 14 1 -0.000183135 -0.000009578 0.000045179 15 1 0.000126299 0.000016320 -0.000152739 16 1 0.000010645 0.000152914 0.000132593 17 15 0.000161034 0.000166526 0.000186092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540408 RMS 0.000172227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653017 RMS 0.000153631 Search for a local minimum. Step number 35 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 DE= 8.64D-06 DEPred=-1.86D-06 R=-4.65D+00 Trust test=-4.65D+00 RLast= 7.32D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 ITU= -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00722 0.01583 0.02669 0.04382 Eigenvalues --- 0.04674 0.05702 0.08254 0.08406 0.09111 Eigenvalues --- 0.09144 0.09281 0.09331 0.09524 0.10306 Eigenvalues --- 0.10773 0.11986 0.12974 0.14907 0.16387 Eigenvalues --- 0.16585 0.17408 0.18818 0.22917 0.23923 Eigenvalues --- 0.25153 0.27093 0.28832 0.33342 0.35356 Eigenvalues --- 0.36899 0.36940 0.37560 0.37879 0.38327 Eigenvalues --- 0.41121 0.42844 0.45431 0.50004 0.54422 Eigenvalues --- 0.60326 0.88672 1.15858 1.34034 2.00070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.59200573D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.06153 -0.02806 0.82990 0.10128 0.03535 Iteration 1 RMS(Cart)= 0.00761431 RMS(Int)= 0.00006197 Iteration 2 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06690 -0.00034 -0.00081 -0.00001 -0.00082 2.06608 R2 2.06631 -0.00011 -0.00024 0.00004 -0.00019 2.06612 R3 2.06646 -0.00015 -0.00032 -0.00033 -0.00065 2.06581 R4 3.43047 0.00051 0.00240 -0.00042 0.00198 3.43245 R5 2.06648 -0.00016 -0.00034 -0.00018 -0.00052 2.06596 R6 2.06646 -0.00017 -0.00048 0.00035 -0.00013 2.06633 R7 2.06648 -0.00015 -0.00032 -0.00002 -0.00034 2.06614 R8 3.43100 0.00034 0.00178 -0.00027 0.00151 3.43251 R9 2.06653 -0.00017 -0.00051 0.00009 -0.00042 2.06611 R10 2.06637 -0.00012 -0.00024 -0.00010 -0.00033 2.06603 R11 2.06653 -0.00019 -0.00048 -0.00016 -0.00064 2.06589 R12 3.42964 0.00065 0.00305 0.00021 0.00327 3.43290 R13 2.06657 -0.00018 -0.00054 0.00016 -0.00038 2.06620 R14 2.06659 -0.00017 -0.00044 -0.00054 -0.00098 2.06561 R15 2.06656 -0.00019 -0.00047 0.00012 -0.00035 2.06621 R16 3.43035 0.00044 0.00240 -0.00021 0.00219 3.43254 A1 1.90266 -0.00003 -0.00011 0.00008 -0.00003 1.90263 A2 1.90434 -0.00023 -0.00156 -0.00056 -0.00213 1.90221 A3 1.91910 -0.00001 -0.00046 0.00026 -0.00020 1.91890 A4 1.90362 -0.00022 -0.00109 0.00031 -0.00078 1.90284 A5 1.91828 0.00007 0.00053 -0.00028 0.00025 1.91853 A6 1.91565 0.00041 0.00265 0.00019 0.00284 1.91849 A7 1.90267 -0.00001 0.00003 0.00001 0.00004 1.90272 A8 1.90292 -0.00009 -0.00042 0.00056 0.00014 1.90306 A9 1.91925 -0.00005 -0.00048 -0.00187 -0.00236 1.91689 A10 1.90338 -0.00014 -0.00056 -0.00062 -0.00118 1.90220 A11 1.91903 0.00004 -0.00063 0.00134 0.00071 1.91974 A12 1.91636 0.00025 0.00205 0.00058 0.00262 1.91898 A13 1.90288 -0.00010 -0.00024 0.00007 -0.00017 1.90271 A14 1.90301 -0.00011 -0.00036 -0.00027 -0.00063 1.90238 A15 1.91787 0.00012 0.00064 0.00047 0.00111 1.91897 A16 1.90331 -0.00012 -0.00068 -0.00030 -0.00098 1.90233 A17 1.91822 0.00010 0.00036 0.00020 0.00056 1.91878 A18 1.91834 0.00011 0.00025 -0.00018 0.00008 1.91842 A19 1.90279 -0.00008 -0.00012 0.00009 -0.00003 1.90276 A20 1.90197 0.00006 0.00062 0.00027 0.00089 1.90285 A21 1.91937 0.00001 -0.00078 -0.00069 -0.00146 1.91791 A22 1.90223 0.00000 0.00025 0.00068 0.00093 1.90317 A23 1.91727 0.00015 0.00136 0.00019 0.00155 1.91882 A24 1.91996 -0.00014 -0.00132 -0.00052 -0.00185 1.91811 A25 1.91003 0.00008 0.00040 0.00018 0.00058 1.91061 A26 1.91086 -0.00003 -0.00032 0.00020 -0.00012 1.91074 A27 1.91138 -0.00006 -0.00056 -0.00165 -0.00221 1.90917 A28 1.91160 -0.00005 -0.00079 -0.00041 -0.00120 1.91040 A29 1.91037 -0.00003 0.00036 0.00028 0.00064 1.91101 A30 1.90956 0.00008 0.00090 0.00140 0.00231 1.91187 D1 -1.06855 0.00003 0.02158 -0.00218 0.01940 -1.04915 D2 1.02680 0.00000 0.02066 -0.00245 0.01821 1.04501 D3 3.12048 0.00005 0.02123 -0.00162 0.01961 3.14009 D4 1.02603 0.00002 0.02148 -0.00209 0.01939 1.04542 D5 3.12138 0.00000 0.02057 -0.00236 0.01821 3.13959 D6 -1.06813 0.00004 0.02114 -0.00153 0.01961 -1.04852 D7 3.11963 0.00005 0.02213 -0.00177 0.02036 3.14000 D8 -1.06820 0.00003 0.02122 -0.00204 0.01918 -1.04902 D9 1.02548 0.00007 0.02179 -0.00121 0.02058 1.04606 D10 1.04767 0.00002 -0.00119 0.00078 -0.00041 1.04727 D11 -1.04723 0.00003 -0.00056 0.00068 0.00012 -1.04711 D12 -3.14074 -0.00002 -0.00141 -0.00096 -0.00237 3.14008 D13 -3.14035 0.00000 -0.00184 0.00046 -0.00139 3.14145 D14 1.04794 0.00001 -0.00122 0.00036 -0.00086 1.04707 D15 -1.04557 -0.00005 -0.00206 -0.00128 -0.00334 -1.04892 D16 -1.04612 0.00000 -0.00165 0.00089 -0.00075 -1.04687 D17 -3.14102 0.00001 -0.00102 0.00079 -0.00023 -3.14125 D18 1.04865 -0.00004 -0.00187 -0.00085 -0.00271 1.04594 D19 1.04493 -0.00004 0.00250 -0.00149 0.00101 1.04594 D20 3.13933 0.00002 0.00231 -0.00140 0.00091 3.14023 D21 -1.04986 0.00001 0.00282 -0.00045 0.00237 -1.04749 D22 3.13897 -0.00003 0.00283 -0.00099 0.00185 3.14081 D23 -1.04983 0.00003 0.00265 -0.00090 0.00175 -1.04808 D24 1.04418 0.00002 0.00316 0.00005 0.00321 1.04739 D25 -1.04935 -0.00004 0.00238 -0.00134 0.00104 -1.04831 D26 1.04504 0.00002 0.00219 -0.00126 0.00094 1.04598 D27 3.13905 0.00000 0.00271 -0.00031 0.00240 3.14145 D28 1.04568 0.00002 0.00113 -0.00005 0.00107 1.04676 D29 -1.04827 -0.00003 0.00076 0.00057 0.00133 -1.04694 D30 3.14016 -0.00001 0.00095 0.00004 0.00099 3.14115 D31 3.13996 0.00002 0.00135 -0.00026 0.00109 3.14106 D32 1.04601 -0.00003 0.00098 0.00037 0.00135 1.04735 D33 -1.04875 0.00000 0.00117 -0.00016 0.00101 -1.04774 D34 -1.04927 0.00003 0.00169 0.00037 0.00206 -1.04720 D35 3.13997 -0.00002 0.00132 0.00099 0.00231 -3.14091 D36 1.04521 0.00001 0.00151 0.00047 0.00198 1.04718 Item Value Threshold Converged? Maximum Force 0.000653 0.000002 NO RMS Force 0.000154 0.000001 NO Maximum Displacement 0.034395 0.000006 NO RMS Displacement 0.007615 0.000004 NO Predicted change in Energy=-8.184964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410598 0.928248 -1.482727 2 1 0 0.049227 1.960080 -1.492000 3 1 0 1.503910 0.933685 -1.489041 4 1 0 0.051595 0.417557 -2.380139 5 6 0 0.409944 0.929302 1.483405 6 1 0 0.049132 1.961288 1.488918 7 1 0 0.049642 0.421060 2.382025 8 1 0 1.503258 0.933702 1.491383 9 6 0 -2.012173 0.073760 0.000444 10 1 0 -2.385461 -0.439017 -0.890119 11 1 0 -2.385295 -0.440377 0.890242 12 1 0 -2.384033 1.101796 0.001308 13 6 0 0.411087 -1.639365 -0.000699 14 1 0 1.504448 -1.646568 -0.001134 15 1 0 0.051752 -2.162799 0.889078 16 1 0 0.050855 -2.161212 -0.891437 17 15 0 -0.195559 0.072761 0.000492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093343 1.780337 0.000000 4 H 1.093178 1.779936 1.780354 0.000000 5 C 2.966132 3.169488 3.167367 3.913728 0.000000 6 H 3.166781 2.980918 3.469955 4.165658 1.093257 7 H 3.914567 4.168531 4.166872 4.762165 1.093455 8 H 3.168479 3.473936 2.980424 4.166822 1.093352 9 C 2.966440 3.167800 3.914188 3.169307 2.966105 10 H 3.168366 3.470681 4.167760 2.982133 3.914103 11 H 3.914222 4.167033 4.761822 4.167718 3.168789 12 H 3.168981 2.981170 4.167193 3.474443 3.167440 13 C 2.964632 3.912917 3.167018 3.165737 2.966583 14 H 3.165644 4.165124 2.978518 3.468581 3.168107 15 H 3.912646 4.761057 4.165624 4.164854 3.169008 16 H 3.166040 4.164820 3.470862 2.977631 3.914090 17 P 1.816376 2.418558 2.418283 2.418133 1.816406 6 7 8 9 10 6 H 0.000000 7 H 1.780433 0.000000 8 H 1.780569 1.780181 0.000000 9 C 3.166590 3.169167 3.914161 0.000000 10 H 4.165155 4.168498 4.762147 1.093337 0.000000 11 H 3.471720 2.982684 4.167770 1.093297 1.780362 12 H 2.978591 3.471885 4.166487 1.093224 1.780097 13 C 3.913396 3.170704 3.168567 2.967657 3.170581 14 H 4.165912 3.474334 2.980839 3.914863 4.168917 15 H 4.167482 2.984161 3.472457 3.170434 3.475194 16 H 4.760368 4.169374 4.167229 3.169643 2.983554 17 P 2.416986 2.419325 2.418668 1.816614 2.418837 11 12 13 14 15 11 H 0.000000 12 H 1.780029 0.000000 13 C 3.170347 3.914928 0.000000 14 H 4.168879 4.761701 1.093385 0.000000 15 H 2.984281 4.168784 1.093073 1.780253 0.000000 16 H 3.474260 4.168081 1.093392 1.780571 1.780516 17 P 2.418659 2.418333 1.816423 2.417875 2.418362 16 17 16 H 0.000000 17 P 2.418035 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748657 0.569329 1.553352 2 1 0 0.007501 0.541880 2.356648 3 1 0 1.588358 -0.077629 1.821207 4 1 0 1.110990 1.594305 1.438559 5 6 0 -0.595329 -1.704070 0.203056 6 1 0 -1.342821 -1.743222 0.999883 7 1 0 -1.048312 -2.055567 -0.728019 8 1 0 0.238374 -2.361733 0.463513 9 6 0 -1.395280 1.080616 -0.432066 10 1 0 -1.046069 2.109345 -0.555168 11 1 0 -1.851437 0.744932 -1.367232 12 1 0 -2.147357 1.052555 0.360860 13 6 0 1.242421 0.054075 -1.324105 14 1 0 2.085231 -0.594361 -1.069757 15 1 0 0.801074 -0.287546 -2.263953 16 1 0 1.605848 1.077365 -1.451799 17 15 0 -0.000280 -0.000002 -0.000411 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3109065 3.3086055 3.3069310 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6731008295 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.673769 -0.178515 -0.667487 -0.261973 Ang= -95.28 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827012746 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019624 0.000142104 0.000064166 2 1 0.000025815 -0.000007675 0.000017440 3 1 -0.000039674 -0.000010154 -0.000009901 4 1 -0.000009678 -0.000056171 -0.000055562 5 6 -0.000026453 -0.000021611 0.000038195 6 1 0.000059093 0.000057848 0.000098138 7 1 -0.000022692 0.000021576 -0.000139168 8 1 -0.000045548 0.000029200 -0.000043574 9 6 0.000055930 -0.000084239 -0.000011746 10 1 0.000036112 -0.000008871 0.000031046 11 1 0.000019853 -0.000017437 -0.000005912 12 1 0.000008945 0.000057565 -0.000004934 13 6 -0.000017249 0.000090530 -0.000109939 14 1 -0.000063221 -0.000024565 -0.000009986 15 1 -0.000042825 -0.000098852 0.000086415 16 1 0.000039845 -0.000015909 0.000078465 17 15 0.000041370 -0.000053339 -0.000023143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142104 RMS 0.000054666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201757 RMS 0.000048503 Search for a local minimum. Step number 36 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 DE= -8.80D-06 DEPred=-8.18D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 8.4090D-02 1.7872D-01 Trust test= 1.07D+00 RLast= 5.96D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 ITU= -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.01569 0.02414 0.03650 0.05222 Eigenvalues --- 0.05604 0.07987 0.08594 0.09070 0.09145 Eigenvalues --- 0.09248 0.09326 0.09491 0.10203 0.10915 Eigenvalues --- 0.11413 0.12594 0.13142 0.14537 0.16317 Eigenvalues --- 0.16718 0.17628 0.18491 0.19179 0.23542 Eigenvalues --- 0.24389 0.27733 0.28733 0.33237 0.35434 Eigenvalues --- 0.36934 0.37379 0.37659 0.37919 0.38415 Eigenvalues --- 0.40916 0.42735 0.45444 0.49963 0.54643 Eigenvalues --- 0.59439 0.88948 1.15810 1.34118 1.98045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.24664501D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.18588 0.07038 0.23109 0.46969 0.04297 Iteration 1 RMS(Cart)= 0.00136196 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 -0.00002 -0.00006 0.00000 -0.00006 2.06601 R2 2.06612 -0.00004 -0.00010 0.00001 -0.00009 2.06603 R3 2.06581 0.00007 0.00023 -0.00002 0.00021 2.06601 R4 3.43245 0.00000 0.00002 0.00000 0.00002 3.43247 R5 2.06596 0.00004 0.00009 -0.00003 0.00006 2.06602 R6 2.06633 -0.00012 -0.00031 0.00000 -0.00031 2.06602 R7 2.06614 -0.00005 -0.00012 0.00001 -0.00011 2.06602 R8 3.43251 -0.00001 -0.00008 -0.00002 -0.00010 3.43241 R9 2.06611 -0.00003 -0.00010 0.00001 -0.00009 2.06602 R10 2.06603 0.00000 0.00001 -0.00002 -0.00002 2.06602 R11 2.06589 0.00005 0.00012 0.00000 0.00012 2.06602 R12 3.43290 -0.00012 -0.00040 -0.00004 -0.00044 3.43247 R13 2.06620 -0.00006 -0.00017 -0.00002 -0.00019 2.06601 R14 2.06561 0.00013 0.00042 -0.00002 0.00040 2.06601 R15 2.06621 -0.00007 -0.00018 -0.00001 -0.00019 2.06602 R16 3.43254 0.00002 -0.00012 0.00004 -0.00008 3.43246 A1 1.90263 0.00000 -0.00006 0.00003 -0.00004 1.90259 A2 1.90221 0.00002 0.00035 0.00003 0.00037 1.90258 A3 1.91890 0.00000 -0.00028 -0.00001 -0.00030 1.91861 A4 1.90284 -0.00001 -0.00032 0.00008 -0.00024 1.90260 A5 1.91853 0.00000 0.00016 -0.00005 0.00011 1.91864 A6 1.91849 -0.00001 0.00016 -0.00007 0.00009 1.91858 A7 1.90272 -0.00003 -0.00015 0.00004 -0.00011 1.90260 A8 1.90306 -0.00007 -0.00051 0.00004 -0.00047 1.90260 A9 1.91689 0.00020 0.00170 0.00001 0.00170 1.91860 A10 1.90220 0.00008 0.00040 -0.00001 0.00039 1.90259 A11 1.91974 -0.00013 -0.00107 -0.00006 -0.00113 1.91861 A12 1.91898 -0.00004 -0.00037 -0.00002 -0.00039 1.91859 A13 1.90271 0.00001 -0.00010 -0.00001 -0.00011 1.90260 A14 1.90238 0.00003 0.00023 -0.00003 0.00021 1.90259 A15 1.91897 -0.00003 -0.00039 0.00004 -0.00036 1.91862 A16 1.90233 0.00003 0.00023 0.00003 0.00025 1.90258 A17 1.91878 -0.00002 -0.00018 0.00000 -0.00018 1.91860 A18 1.91842 -0.00003 0.00022 -0.00003 0.00019 1.91861 A19 1.90276 -0.00002 -0.00016 -0.00001 -0.00016 1.90260 A20 1.90285 -0.00004 -0.00024 -0.00001 -0.00025 1.90261 A21 1.91791 0.00002 0.00067 -0.00001 0.00066 1.91857 A22 1.90317 -0.00006 -0.00061 0.00002 -0.00059 1.90258 A23 1.91882 0.00003 -0.00010 -0.00005 -0.00015 1.91868 A24 1.91811 0.00006 0.00042 0.00004 0.00046 1.91857 A25 1.91061 -0.00004 -0.00002 0.00005 0.00003 1.91064 A26 1.91074 0.00000 -0.00011 -0.00003 -0.00015 1.91059 A27 1.90917 0.00008 0.00143 -0.00001 0.00141 1.91058 A28 1.91040 0.00004 0.00021 0.00004 0.00025 1.91065 A29 1.91101 0.00000 -0.00026 -0.00005 -0.00032 1.91069 A30 1.91187 -0.00008 -0.00124 0.00002 -0.00122 1.91064 D1 -1.04915 0.00002 0.00150 0.00021 0.00171 -1.04744 D2 1.04501 0.00003 0.00168 0.00027 0.00195 1.04696 D3 3.14009 -0.00001 0.00097 0.00026 0.00122 3.14131 D4 1.04542 0.00001 0.00135 0.00021 0.00155 1.04698 D5 3.13959 0.00003 0.00153 0.00026 0.00179 3.14138 D6 -1.04852 -0.00002 0.00081 0.00025 0.00106 -1.04746 D7 3.14000 0.00000 0.00115 0.00023 0.00138 3.14138 D8 -1.04902 0.00001 0.00133 0.00029 0.00161 -1.04741 D9 1.04606 -0.00003 0.00061 0.00028 0.00089 1.04695 D10 1.04727 -0.00003 -0.00064 0.00012 -0.00053 1.04674 D11 -1.04711 -0.00002 -0.00062 0.00011 -0.00051 -1.04762 D12 3.14008 0.00005 0.00093 0.00010 0.00103 3.14111 D13 3.14145 -0.00002 -0.00043 0.00013 -0.00031 3.14114 D14 1.04707 -0.00001 -0.00041 0.00012 -0.00029 1.04678 D15 -1.04892 0.00006 0.00114 0.00011 0.00125 -1.04767 D16 -1.04687 -0.00004 -0.00085 0.00007 -0.00078 -1.04765 D17 -3.14125 -0.00003 -0.00082 0.00006 -0.00076 3.14117 D18 1.04594 0.00004 0.00073 0.00005 0.00078 1.04672 D19 1.04594 0.00004 0.00115 -0.00004 0.00111 1.04705 D20 3.14023 0.00000 0.00119 0.00002 0.00121 3.14144 D21 -1.04749 -0.00002 0.00024 -0.00002 0.00022 -1.04727 D22 3.14081 0.00002 0.00067 -0.00003 0.00064 3.14145 D23 -1.04808 -0.00001 0.00071 0.00003 0.00074 -1.04734 D24 1.04739 -0.00003 -0.00024 -0.00001 -0.00025 1.04714 D25 -1.04831 0.00003 0.00098 -0.00001 0.00096 -1.04735 D26 1.04598 0.00000 0.00101 0.00005 0.00106 1.04704 D27 3.14145 -0.00002 0.00006 0.00001 0.00007 3.14152 D28 1.04676 0.00000 0.00019 0.00001 0.00020 1.04696 D29 -1.04694 0.00000 -0.00049 0.00000 -0.00050 -1.04744 D30 3.14115 0.00000 0.00017 -0.00003 0.00014 3.14129 D31 3.14106 0.00001 0.00036 -0.00003 0.00033 3.14138 D32 1.04735 0.00000 -0.00033 -0.00005 -0.00037 1.04698 D33 -1.04774 0.00000 0.00033 -0.00007 0.00026 -1.04748 D34 -1.04720 0.00000 -0.00020 0.00000 -0.00020 -1.04740 D35 -3.14091 0.00000 -0.00088 -0.00002 -0.00090 3.14138 D36 1.04718 0.00000 -0.00022 -0.00004 -0.00026 1.04692 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.003891 0.000006 NO RMS Displacement 0.001362 0.000004 NO Predicted change in Energy=-8.416110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410353 0.929390 -1.483027 2 1 0 0.049766 1.961473 -1.490774 3 1 0 1.503614 0.934046 -1.490445 4 1 0 0.050290 0.419616 -2.380669 5 6 0 0.410196 0.929519 1.483094 6 1 0 0.050190 1.961809 1.490332 7 1 0 0.049507 0.420250 2.380776 8 1 0 1.503454 0.933550 1.490920 9 6 0 -2.011498 0.073062 -0.000092 10 1 0 -2.384041 -0.440787 -0.890291 11 1 0 -2.384169 -0.440950 0.889957 12 1 0 -2.384200 1.100861 -0.000018 13 6 0 0.410464 -1.639292 0.000062 14 1 0 1.503713 -1.647892 -0.000164 15 1 0 0.050391 -2.161949 0.890259 16 1 0 0.050013 -2.161972 -0.889977 17 15 0 -0.195115 0.073167 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093295 1.780247 0.000000 4 H 1.093287 1.780235 1.780249 0.000000 5 C 2.966121 3.168395 3.168204 3.913846 0.000000 6 H 3.168039 2.981105 3.471854 4.166894 1.093288 7 H 3.913874 4.167045 4.167105 4.761445 1.093291 8 H 3.168477 3.472798 2.981365 4.167135 1.093293 9 C 2.966102 3.168128 3.913880 3.168314 2.966136 10 H 3.168180 3.472009 4.167039 2.981189 3.913880 11 H 3.913853 4.166960 4.761490 4.167032 3.168356 12 H 3.168320 2.981140 4.167049 3.472511 3.168222 13 C 2.966089 3.913848 3.168384 3.168076 2.966172 14 H 3.168075 4.166941 2.981164 3.471863 3.168419 15 H 3.913878 4.761504 4.167109 4.166947 3.168294 16 H 3.168292 4.166984 3.472585 2.981067 3.913887 17 P 1.816384 2.418314 2.418345 2.418287 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780251 0.000000 8 H 1.780250 1.780248 0.000000 9 C 3.168483 3.168093 3.913878 0.000000 10 H 4.167170 4.166944 4.761468 1.093290 0.000000 11 H 3.472723 2.981105 4.167016 1.093288 1.780248 12 H 2.981380 3.471936 4.167102 1.093288 1.780243 13 C 3.913902 3.168565 3.168091 2.966152 3.168344 14 H 4.167043 3.472866 2.981136 3.913872 4.167021 15 H 4.167190 2.981509 3.471931 3.168499 3.472639 16 H 4.761453 4.167217 4.166944 3.168138 2.981124 17 P 2.418275 2.418289 2.418277 1.816383 2.418320 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168267 3.913897 0.000000 14 H 4.167092 4.761461 1.093283 0.000000 15 H 2.981430 4.167225 1.093286 1.780240 0.000000 16 H 3.472077 4.166954 1.093292 1.780250 1.780235 17 P 2.418305 2.418316 1.816382 2.418276 2.418362 16 17 16 H 0.000000 17 P 2.418284 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432826 0.011106 1.763995 2 1 0 -0.434453 0.310322 2.358617 3 1 0 0.751191 -0.987216 2.075911 4 1 0 1.248150 0.717099 1.943146 5 6 0 -1.354531 -1.176446 -0.283674 6 1 0 -2.230824 -0.883769 0.300903 7 1 0 -1.621524 -1.188777 -1.343791 8 1 0 -1.044888 -2.180848 0.017299 9 6 0 -0.527120 1.663372 -0.504546 10 1 0 0.283126 2.377949 -0.336720 11 1 0 -0.789466 1.665227 -1.565890 12 1 0 -1.399443 1.970692 0.078451 13 6 0 1.448848 -0.498010 -0.975746 14 1 0 1.772731 -1.498765 -0.677654 15 1 0 1.196497 -0.507467 -2.039467 16 1 0 2.269073 0.205720 -0.810573 17 15 0 -0.000020 -0.000020 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090942 3.3090465 3.3089857 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813245284 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.954741 -0.069717 0.135389 0.255498 Ang= -34.61 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010408 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002310 0.000000842 0.000003706 2 1 -0.000000814 0.000001777 0.000000971 3 1 -0.000003782 -0.000001441 -0.000000688 4 1 0.000000648 0.000000301 -0.000005976 5 6 0.000003273 0.000000671 0.000008501 6 1 0.000000745 0.000002026 0.000002212 7 1 -0.000001408 -0.000000703 -0.000000150 8 1 -0.000001802 0.000000283 0.000000829 9 6 0.000002143 0.000001898 0.000000971 10 1 0.000003591 -0.000001826 -0.000000199 11 1 -0.000002731 -0.000000100 0.000005220 12 1 0.000000840 0.000003172 -0.000000825 13 6 -0.000008078 0.000007219 0.000000843 14 1 0.000007734 -0.000004796 -0.000000479 15 1 -0.000005599 0.000003354 0.000002611 16 1 0.000002136 0.000001626 -0.000002142 17 15 0.000000793 -0.000014302 -0.000015406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015406 RMS 0.000004324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010645 RMS 0.000003077 Search for a local minimum. Step number 37 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 DE= 2.34D-06 DEPred=-8.42D-07 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.59D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 ITU= -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.01614 0.02301 0.03872 0.05021 Eigenvalues --- 0.06981 0.08223 0.08795 0.09057 0.09140 Eigenvalues --- 0.09211 0.09409 0.09504 0.10263 0.11383 Eigenvalues --- 0.12009 0.13333 0.14536 0.15300 0.16396 Eigenvalues --- 0.17396 0.18564 0.19017 0.22555 0.24151 Eigenvalues --- 0.26591 0.27864 0.29145 0.33882 0.34968 Eigenvalues --- 0.37086 0.37686 0.37983 0.38204 0.39067 Eigenvalues --- 0.41104 0.43854 0.45488 0.50435 0.54160 Eigenvalues --- 0.56621 0.87413 1.02623 1.25140 2.01747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.61906771D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.69752 0.03609 0.02183 0.08051 0.16405 Iteration 1 RMS(Cart)= 0.00007074 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 2.06601 0.00000 -0.00001 0.00002 0.00001 2.06602 R2 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R3 2.06601 0.00000 0.00001 0.00001 0.00001 2.06602 R4 3.43247 0.00000 0.00001 -0.00001 0.00000 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00001 2.06602 R6 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R7 2.06602 0.00000 -0.00002 0.00001 0.00000 2.06602 R8 3.43241 0.00001 0.00002 0.00000 0.00002 3.43242 R9 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R10 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00001 2.06602 R12 3.43247 0.00000 0.00002 -0.00001 0.00001 3.43248 R13 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R14 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R15 2.06602 0.00000 -0.00001 0.00001 0.00001 2.06603 R16 3.43246 -0.00001 0.00000 -0.00002 -0.00002 3.43244 A1 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A3 1.91861 0.00000 -0.00003 0.00000 -0.00003 1.91858 A4 1.90260 0.00000 -0.00003 0.00000 -0.00002 1.90257 A5 1.91864 0.00000 0.00000 0.00001 0.00001 1.91865 A6 1.91858 0.00001 0.00005 -0.00001 0.00004 1.91861 A7 1.90260 0.00000 -0.00002 0.00001 0.00000 1.90260 A8 1.90260 0.00000 -0.00002 -0.00001 -0.00003 1.90257 A9 1.91860 0.00000 0.00004 -0.00003 0.00001 1.91861 A10 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A11 1.91861 0.00000 -0.00002 -0.00001 -0.00003 1.91858 A12 1.91859 0.00000 0.00001 0.00003 0.00004 1.91864 A13 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A14 1.90259 0.00000 0.00003 0.00000 0.00003 1.90262 A15 1.91862 -0.00001 -0.00003 -0.00001 -0.00004 1.91858 A16 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A17 1.91860 0.00000 -0.00002 0.00001 -0.00001 1.91859 A18 1.91861 0.00000 0.00001 -0.00001 0.00000 1.91861 A19 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A20 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90259 A21 1.91857 0.00001 0.00003 0.00002 0.00005 1.91862 A22 1.90258 0.00000 -0.00002 0.00001 -0.00001 1.90257 A23 1.91868 -0.00001 0.00000 -0.00003 -0.00003 1.91865 A24 1.91857 0.00000 -0.00001 -0.00001 -0.00002 1.91855 A25 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91059 0.00000 0.00001 -0.00002 0.00000 1.91059 A27 1.91058 0.00000 0.00005 0.00001 0.00006 1.91064 A28 1.91065 0.00000 -0.00003 0.00000 -0.00003 1.91062 A29 1.91069 0.00000 0.00001 0.00001 0.00002 1.91071 A30 1.91064 0.00000 -0.00004 -0.00001 -0.00005 1.91059 D1 -1.04744 0.00000 -0.00004 0.00016 0.00012 -1.04732 D2 1.04696 0.00000 -0.00007 0.00015 0.00008 1.04704 D3 3.14131 0.00000 -0.00009 0.00014 0.00005 3.14136 D4 1.04698 0.00000 -0.00005 0.00017 0.00011 1.04709 D5 3.14138 0.00000 -0.00008 0.00016 0.00008 3.14145 D6 -1.04746 0.00000 -0.00010 0.00014 0.00005 -1.04741 D7 3.14138 0.00000 -0.00006 0.00017 0.00011 3.14149 D8 -1.04741 0.00000 -0.00008 0.00016 0.00008 -1.04733 D9 1.04695 0.00000 -0.00010 0.00015 0.00005 1.04699 D10 1.04674 0.00000 -0.00006 -0.00003 -0.00009 1.04665 D11 -1.04762 0.00000 -0.00006 -0.00001 -0.00007 -1.04769 D12 3.14111 0.00000 0.00001 0.00000 0.00001 3.14111 D13 3.14114 0.00000 -0.00007 -0.00003 -0.00010 3.14104 D14 1.04678 0.00000 -0.00007 -0.00001 -0.00008 1.04670 D15 -1.04767 0.00000 0.00000 -0.00001 -0.00001 -1.04768 D16 -1.04765 0.00000 -0.00006 -0.00002 -0.00008 -1.04773 D17 3.14117 0.00000 -0.00006 0.00000 -0.00006 3.14111 D18 1.04672 0.00000 0.00000 0.00001 0.00001 1.04673 D19 1.04705 0.00000 0.00004 0.00004 0.00007 1.04713 D20 3.14144 0.00000 0.00003 0.00004 0.00007 3.14151 D21 -1.04727 0.00000 0.00000 0.00004 0.00004 -1.04723 D22 3.14145 0.00000 0.00002 0.00005 0.00006 3.14152 D23 -1.04734 0.00000 0.00001 0.00005 0.00006 -1.04729 D24 1.04714 0.00000 -0.00002 0.00005 0.00002 1.04716 D25 -1.04735 0.00000 0.00002 0.00005 0.00006 -1.04729 D26 1.04704 0.00000 0.00001 0.00005 0.00006 1.04709 D27 3.14152 0.00000 -0.00003 0.00005 0.00002 3.14154 D28 1.04696 0.00000 0.00003 0.00003 0.00006 1.04702 D29 -1.04744 0.00000 -0.00001 0.00001 0.00000 -1.04744 D30 3.14129 0.00000 0.00004 0.00002 0.00006 3.14135 D31 3.14138 0.00000 0.00005 0.00005 0.00010 3.14148 D32 1.04698 0.00000 0.00001 0.00003 0.00004 1.04702 D33 -1.04748 0.00000 0.00006 0.00004 0.00010 -1.04738 D34 -1.04740 0.00000 0.00002 0.00004 0.00006 -1.04735 D35 3.14138 0.00000 -0.00002 0.00002 -0.00001 3.14137 D36 1.04692 0.00000 0.00004 0.00002 0.00006 1.04698 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.965147D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410349 0.929423 -1.483052 2 1 0 0.049790 1.961520 -1.490707 3 1 0 1.503608 0.934039 -1.490540 4 1 0 0.050230 0.419726 -2.380723 5 6 0 0.410197 0.929535 1.483090 6 1 0 0.050216 1.961837 1.490307 7 1 0 0.049430 0.420274 2.380745 8 1 0 1.503452 0.933571 1.491001 9 6 0 -2.011458 0.073026 -0.000080 10 1 0 -2.383972 -0.440890 -0.890254 11 1 0 -2.384095 -0.440954 0.890008 12 1 0 -2.384179 1.100822 -0.000050 13 6 0 0.410449 -1.639304 0.000070 14 1 0 1.503703 -1.647994 -0.000114 15 1 0 0.050274 -2.161933 0.890250 16 1 0 0.050001 -2.161963 -0.889986 17 15 0 -0.195069 0.073166 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093294 1.780254 0.000000 4 H 1.093293 1.780241 1.780240 0.000000 5 C 2.966142 3.168336 3.168287 3.913889 0.000000 6 H 3.168034 2.981014 3.471910 4.166890 1.093291 7 H 3.913876 4.166963 4.167185 4.761468 1.093291 8 H 3.168577 3.472808 2.981540 4.167269 1.093291 9 C 2.966104 3.168141 3.913886 3.168314 2.966111 10 H 3.168186 3.472077 4.167020 2.981190 3.913848 11 H 3.913856 4.166951 4.761496 4.167059 3.168289 12 H 3.168290 2.981118 4.167045 3.472440 3.168214 13 C 2.966143 3.913875 3.168439 3.168206 2.966189 14 H 3.168218 4.167052 2.981319 3.472081 3.168486 15 H 3.913911 4.761493 4.167179 4.167040 3.168308 16 H 3.168319 4.167010 3.472588 2.981176 3.913896 17 P 1.816385 2.418295 2.418350 2.418323 1.816360 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780232 1.780253 0.000000 9 C 3.168495 3.167992 3.913880 0.000000 10 H 4.167186 4.166831 4.761469 1.093291 0.000000 11 H 3.472698 2.980949 4.166957 1.093294 1.780262 12 H 2.981407 3.471856 4.167119 1.093291 1.780264 13 C 3.913922 3.168566 3.168156 2.966093 3.168227 14 H 4.167116 3.472915 2.981258 3.913856 4.166950 15 H 4.167198 2.981504 3.471998 3.168354 3.472425 16 H 4.761461 4.167208 4.167006 3.168078 2.980992 17 P 2.418295 2.418273 2.418315 1.816389 2.418298 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168203 3.913851 0.000000 14 H 4.167042 4.761472 1.093289 0.000000 15 H 2.981261 4.167105 1.093293 1.780264 0.000000 16 H 3.472041 4.166891 1.093295 1.780248 1.780236 17 P 2.418306 2.418322 1.816371 2.418309 2.418335 16 17 16 H 0.000000 17 P 2.418263 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087332 1.806474 0.168083 2 1 0 -0.945380 2.191509 -0.389400 3 1 0 -0.196171 2.077944 1.221529 4 1 0 0.825812 2.261819 -0.224498 5 6 0 -1.522079 -0.743375 0.655698 6 1 0 -2.387556 -0.370894 0.101178 7 1 0 -1.477615 -1.831352 0.557647 8 1 0 -1.637862 -0.485405 1.711790 9 6 0 0.180344 -0.436858 -1.753787 10 1 0 1.094760 0.007160 -2.156251 11 1 0 0.233749 -1.523312 -1.863592 12 1 0 -0.676475 -0.063294 -2.320882 13 6 0 1.429079 -0.626229 0.929961 14 1 0 1.328279 -0.367036 1.987287 15 1 0 1.488725 -1.713664 0.833948 16 1 0 2.349843 -0.183352 0.540930 17 15 0 -0.000012 -0.000012 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091021 3.3090385 3.3089700 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810489430 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.713829 0.667092 0.212103 0.021190 Ang= 88.91 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010495 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000438 -0.000001187 -0.000001118 2 1 -0.000001450 -0.000002026 0.000001740 3 1 -0.000000186 -0.000000734 0.000003056 4 1 0.000000509 -0.000000345 0.000000802 5 6 0.000005023 -0.000000436 0.000002674 6 1 -0.000004298 -0.000000268 -0.000001622 7 1 0.000004163 0.000000283 -0.000000673 8 1 0.000000478 -0.000000502 0.000000454 9 6 0.000006248 0.000000008 0.000003253 10 1 -0.000000754 0.000000179 0.000000096 11 1 -0.000005316 -0.000001632 -0.000004251 12 1 -0.000004239 -0.000000612 0.000001739 13 6 0.000001389 -0.000001964 -0.000003818 14 1 0.000002027 -0.000000089 0.000001095 15 1 0.000004192 0.000004569 0.000002030 16 1 0.000002811 0.000000613 0.000002423 17 15 -0.000011035 0.000004143 -0.000007880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011035 RMS 0.000003129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008673 RMS 0.000002595 Search for a local minimum. Step number 38 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 DE= -8.73D-08 DEPred=-2.97D-09 R= 2.94D+01 Trust test= 2.94D+01 RLast= 4.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 ITU= 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.01805 0.02720 0.04086 0.06080 Eigenvalues --- 0.07175 0.08587 0.08918 0.09035 0.09145 Eigenvalues --- 0.09244 0.09513 0.09535 0.10316 0.11399 Eigenvalues --- 0.12074 0.13020 0.14490 0.16252 0.16427 Eigenvalues --- 0.16778 0.18923 0.20336 0.22144 0.24627 Eigenvalues --- 0.25688 0.27367 0.29092 0.34445 0.34991 Eigenvalues --- 0.36994 0.37672 0.38057 0.38344 0.40208 Eigenvalues --- 0.41025 0.42390 0.47339 0.48837 0.54028 Eigenvalues --- 0.58491 0.83994 1.00929 1.22549 2.02447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.03056490D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.54412 0.45492 -0.00271 0.00175 0.00191 Iteration 1 RMS(Cart)= 0.00005964 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 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 R4 3.43247 -0.00001 -0.00001 0.00001 0.00001 3.43248 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R8 3.43242 0.00000 -0.00001 0.00001 0.00000 3.43242 R9 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R10 2.06603 0.00000 0.00000 0.00001 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43248 0.00000 -0.00001 0.00000 -0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R16 3.43244 0.00000 0.00000 0.00000 0.00001 3.43245 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A3 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A4 1.90257 0.00000 0.00001 0.00000 0.00001 1.90258 A5 1.91865 0.00000 0.00000 -0.00001 -0.00002 1.91863 A6 1.91861 0.00000 -0.00002 0.00003 0.00001 1.91862 A7 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A8 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A9 1.91861 0.00000 0.00000 0.00000 0.00001 1.91862 A10 1.90260 0.00000 0.00000 -0.00001 -0.00002 1.90259 A11 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A12 1.91864 0.00000 -0.00002 0.00001 -0.00001 1.91862 A13 1.90261 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A14 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A15 1.91858 0.00000 0.00001 -0.00002 -0.00001 1.91857 A16 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A17 1.91859 0.00001 0.00000 0.00002 0.00003 1.91862 A18 1.91861 0.00000 0.00000 0.00002 0.00002 1.91863 A19 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A20 1.90259 0.00000 0.00001 0.00000 0.00000 1.90260 A21 1.91862 0.00000 -0.00002 0.00001 0.00000 1.91861 A22 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A23 1.91865 0.00000 0.00001 -0.00001 0.00000 1.91865 A24 1.91855 0.00000 0.00001 0.00000 0.00001 1.91856 A25 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A26 1.91059 0.00000 0.00000 0.00000 0.00001 1.91060 A27 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91063 A28 1.91062 0.00000 0.00002 0.00001 0.00003 1.91065 A29 1.91071 -0.00001 -0.00001 -0.00002 -0.00003 1.91067 A30 1.91059 0.00000 0.00002 -0.00001 0.00001 1.91060 D1 -1.04732 0.00000 -0.00008 -0.00008 -0.00016 -1.04748 D2 1.04704 0.00000 -0.00006 -0.00006 -0.00012 1.04692 D3 3.14136 0.00000 -0.00005 -0.00006 -0.00011 3.14125 D4 1.04709 0.00000 -0.00008 -0.00009 -0.00017 1.04692 D5 3.14145 0.00000 -0.00006 -0.00007 -0.00013 3.14132 D6 -1.04741 0.00000 -0.00005 -0.00008 -0.00013 -1.04754 D7 3.14149 0.00000 -0.00008 -0.00008 -0.00016 3.14133 D8 -1.04733 0.00000 -0.00006 -0.00006 -0.00012 -1.04745 D9 1.04699 0.00000 -0.00005 -0.00007 -0.00012 1.04688 D10 1.04665 0.00000 0.00004 0.00003 0.00007 1.04672 D11 -1.04769 0.00000 0.00003 0.00001 0.00004 -1.04765 D12 3.14111 0.00000 0.00000 0.00004 0.00004 3.14115 D13 3.14104 0.00000 0.00005 0.00003 0.00008 3.14112 D14 1.04670 0.00000 0.00004 0.00001 0.00005 1.04675 D15 -1.04768 0.00000 0.00001 0.00004 0.00005 -1.04763 D16 -1.04773 0.00000 0.00004 0.00001 0.00005 -1.04769 D17 3.14111 0.00000 0.00003 -0.00001 0.00002 3.14113 D18 1.04673 0.00000 0.00000 0.00002 0.00002 1.04675 D19 1.04713 0.00000 -0.00003 -0.00001 -0.00004 1.04709 D20 3.14151 0.00000 -0.00003 0.00001 -0.00002 3.14149 D21 -1.04723 0.00000 -0.00002 -0.00002 -0.00004 -1.04727 D22 3.14152 0.00000 -0.00003 -0.00002 -0.00005 3.14147 D23 -1.04729 0.00000 -0.00003 0.00000 -0.00002 -1.04731 D24 1.04716 0.00000 -0.00002 -0.00003 -0.00005 1.04712 D25 -1.04729 0.00000 -0.00003 0.00000 -0.00003 -1.04732 D26 1.04709 0.00000 -0.00002 0.00002 -0.00001 1.04709 D27 3.14154 0.00000 -0.00001 -0.00002 -0.00003 3.14151 D28 1.04702 0.00000 -0.00003 0.00002 -0.00001 1.04702 D29 -1.04744 0.00000 0.00000 0.00002 0.00002 -1.04743 D30 3.14135 0.00000 -0.00003 0.00003 0.00000 3.14135 D31 3.14148 0.00000 -0.00005 0.00002 -0.00003 3.14145 D32 1.04702 0.00000 -0.00002 0.00001 -0.00001 1.04701 D33 -1.04738 0.00000 -0.00005 0.00002 -0.00002 -1.04740 D34 -1.04735 0.00000 -0.00003 0.00001 -0.00001 -1.04736 D35 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D36 1.04698 0.00000 -0.00003 0.00002 -0.00001 1.04697 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.485046D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410345 0.929420 -1.483061 2 1 0 0.049692 1.961484 -1.490790 3 1 0 1.503606 0.934139 -1.490459 4 1 0 0.050339 0.419650 -2.380731 5 6 0 0.410224 0.929517 1.483087 6 1 0 0.050228 1.961813 1.490353 7 1 0 0.049511 0.420216 2.380741 8 1 0 1.503476 0.933547 1.490949 9 6 0 -2.011473 0.073044 -0.000084 10 1 0 -2.383980 -0.440847 -0.890279 11 1 0 -2.384140 -0.440965 0.889975 12 1 0 -2.384210 1.100835 -0.000031 13 6 0 0.410436 -1.639290 0.000081 14 1 0 1.503693 -1.647972 -0.000101 15 1 0 0.050281 -2.161905 0.890277 16 1 0 0.049989 -2.161965 -0.889961 17 15 0 -0.195089 0.073180 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093295 1.780254 0.000000 4 H 1.093289 1.780238 1.780244 0.000000 5 C 2.966148 3.168420 3.168198 3.913894 0.000000 6 H 3.168077 2.981144 3.471838 4.166961 1.093291 7 H 3.913880 4.167045 4.167097 4.761472 1.093291 8 H 3.168547 3.472883 2.981408 4.167206 1.093288 9 C 2.966109 3.168092 3.913882 3.168388 2.966135 10 H 3.168166 3.471969 4.167028 2.981243 3.913865 11 H 3.913873 4.166935 4.761506 4.167117 3.168355 12 H 3.168328 2.981100 4.167046 3.472574 3.168257 13 C 2.966140 3.913874 3.168480 3.168150 2.966155 14 H 3.168206 4.167067 2.981352 3.471987 3.168433 15 H 3.913907 4.761494 4.167198 4.167004 3.168260 16 H 3.168325 4.166993 3.472673 2.981129 3.913871 17 P 1.816389 2.418298 2.418342 2.418329 1.816360 6 7 8 9 10 6 H 0.000000 7 H 1.780256 0.000000 8 H 1.780242 1.780240 0.000000 9 C 3.168511 3.168045 3.913887 0.000000 10 H 4.167200 4.166879 4.761463 1.093295 0.000000 11 H 3.472743 2.981052 4.167015 1.093294 1.780255 12 H 2.981445 3.471933 4.167147 1.093292 1.780260 13 C 3.913899 3.168497 3.168110 2.966097 3.168244 14 H 4.167081 3.472817 2.981187 3.913858 4.166962 15 H 4.167151 2.981415 3.471946 3.168370 3.472470 16 H 4.761454 4.167152 4.166960 3.168086 2.981016 17 P 2.418299 2.418270 2.418302 1.816384 2.418290 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168209 3.913864 0.000000 14 H 4.167055 4.761484 1.093292 0.000000 15 H 2.981282 4.167118 1.093291 1.780255 0.000000 16 H 3.472031 4.166914 1.093291 1.780251 1.780238 17 P 2.418323 2.418331 1.816374 2.418310 2.418335 16 17 16 H 0.000000 17 P 2.418270 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154090 1.726702 0.542214 2 1 0 -0.458200 2.372677 -0.092692 3 1 0 -0.182016 1.823462 1.578054 4 1 0 1.197329 2.046716 0.474953 5 6 0 -1.736810 -0.518695 0.117098 6 1 0 -2.359027 0.116131 -0.519399 7 1 0 -1.838173 -1.557539 -0.208190 8 1 0 -2.082156 -0.433934 1.150940 9 6 0 0.560866 -0.146384 -1.721386 10 1 0 1.606109 0.164293 -1.800391 11 1 0 0.471359 -1.183495 -2.055574 12 1 0 -0.049638 0.489955 -2.367641 13 6 0 1.021880 -1.061611 1.062057 14 1 0 0.690635 -0.979001 2.100680 15 1 0 0.934499 -2.103397 0.742161 16 1 0 2.069502 -0.755773 0.996965 17 15 0 -0.000025 -0.000011 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090696 3.3090445 3.3089919 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809998332 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.982884 -0.101753 0.123046 0.091895 Ang= -21.23 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827017151 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001007 0.000000402 0.000002521 2 1 0.000001299 0.000000479 0.000002886 3 1 -0.000002527 -0.000002702 -0.000004716 4 1 -0.000002582 -0.000002285 0.000004768 5 6 0.000006331 0.000002090 0.000006573 6 1 -0.000002549 -0.000001034 -0.000000443 7 1 0.000006396 0.000000929 0.000005068 8 1 0.000000075 -0.000000595 -0.000004400 9 6 0.000001552 0.000000061 0.000007407 10 1 -0.000006462 -0.000001643 0.000005456 11 1 0.000006630 0.000001708 -0.000002386 12 1 0.000002612 0.000000078 -0.000002481 13 6 0.000001181 -0.000000656 -0.000001969 14 1 -0.000000473 0.000000382 0.000000533 15 1 -0.000000467 0.000003146 0.000000721 16 1 0.000000536 -0.000000262 -0.000001352 17 15 -0.000012559 -0.000000098 -0.000018187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018187 RMS 0.000004374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009623 RMS 0.000003080 Search for a local minimum. Step number 39 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 DE= -6.66D-06 DEPred=-1.49D-09 R= 4.48D+03 TightC=F SS= 1.41D+00 RLast= 4.60D-04 DXNew= 8.4090D-02 1.3803D-03 Trust test= 4.48D+03 RLast= 4.60D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 ITU= 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00673 0.01375 0.02466 0.02719 Eigenvalues --- 0.04332 0.05678 0.07949 0.08918 0.09003 Eigenvalues --- 0.09185 0.09269 0.09524 0.09882 0.10397 Eigenvalues --- 0.11313 0.12327 0.14037 0.15054 0.16278 Eigenvalues --- 0.17228 0.17820 0.19421 0.20890 0.23974 Eigenvalues --- 0.26561 0.27021 0.28299 0.31019 0.34959 Eigenvalues --- 0.36773 0.37140 0.37713 0.38039 0.39021 Eigenvalues --- 0.40374 0.42036 0.43197 0.49590 0.52357 Eigenvalues --- 0.67720 0.77684 0.86442 1.11505 2.07604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.11629112D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80496 0.63031 -0.52551 0.07719 0.01305 Iteration 1 RMS(Cart)= 0.00045737 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00002 0.00023 0.00025 2.06627 R2 2.06603 0.00000 0.00001 -0.00005 -0.00004 2.06599 R3 2.06602 0.00000 0.00000 -0.00008 -0.00009 2.06593 R4 3.43248 -0.00001 -0.00003 0.00017 0.00014 3.43262 R5 2.06602 0.00000 0.00000 -0.00004 -0.00003 2.06599 R6 2.06602 0.00000 0.00003 0.00017 0.00020 2.06622 R7 2.06601 0.00000 0.00001 -0.00027 -0.00025 2.06576 R8 3.43242 0.00001 0.00000 -0.00005 -0.00006 3.43236 R9 2.06603 0.00000 0.00001 0.00019 0.00021 2.06623 R10 2.06603 -0.00001 0.00001 0.00006 0.00007 2.06609 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43247 0.00000 0.00000 0.00003 0.00003 3.43250 R13 2.06602 0.00000 0.00003 0.00021 0.00024 2.06626 R14 2.06602 0.00000 -0.00002 -0.00006 -0.00007 2.06595 R15 2.06602 0.00000 0.00003 0.00002 0.00005 2.06607 R16 3.43245 0.00000 -0.00003 -0.00009 -0.00012 3.43233 A1 1.90260 0.00000 0.00001 -0.00010 -0.00009 1.90251 A2 1.90258 0.00000 -0.00001 -0.00011 -0.00012 1.90246 A3 1.91858 0.00000 0.00002 0.00064 0.00065 1.91923 A4 1.90258 0.00000 0.00002 0.00016 0.00018 1.90277 A5 1.91863 0.00000 -0.00001 -0.00045 -0.00046 1.91818 A6 1.91862 -0.00001 -0.00003 -0.00014 -0.00017 1.91845 A7 1.90261 0.00000 0.00001 0.00003 0.00004 1.90264 A8 1.90259 0.00000 0.00002 0.00013 0.00015 1.90274 A9 1.91862 0.00000 -0.00012 0.00014 0.00002 1.91864 A10 1.90259 0.00000 -0.00001 -0.00012 -0.00013 1.90245 A11 1.91858 0.00001 0.00008 0.00002 0.00010 1.91867 A12 1.91862 0.00000 0.00002 -0.00020 -0.00018 1.91845 A13 1.90260 0.00000 0.00002 -0.00035 -0.00033 1.90227 A14 1.90261 0.00000 0.00000 0.00014 0.00015 1.90276 A15 1.91857 0.00001 0.00000 -0.00004 -0.00004 1.91853 A16 1.90258 0.00000 -0.00001 -0.00008 -0.00008 1.90249 A17 1.91862 -0.00001 0.00000 0.00088 0.00088 1.91950 A18 1.91863 0.00000 -0.00002 -0.00056 -0.00058 1.91805 A19 1.90260 0.00000 0.00003 -0.00020 -0.00017 1.90243 A20 1.90260 0.00000 0.00000 -0.00032 -0.00032 1.90228 A21 1.91861 0.00000 -0.00002 0.00075 0.00073 1.91934 A22 1.90258 0.00000 0.00003 0.00024 0.00027 1.90285 A23 1.91865 0.00000 -0.00002 -0.00032 -0.00034 1.91831 A24 1.91856 0.00000 -0.00003 -0.00015 -0.00017 1.91839 A25 1.91065 0.00000 0.00000 0.00003 0.00003 1.91068 A26 1.91060 0.00000 0.00001 -0.00003 -0.00002 1.91058 A27 1.91063 0.00000 -0.00007 0.00001 -0.00006 1.91058 A28 1.91065 0.00000 -0.00003 0.00029 0.00026 1.91091 A29 1.91067 0.00000 0.00004 -0.00023 -0.00019 1.91048 A30 1.91060 0.00000 0.00006 -0.00008 -0.00002 1.91058 D1 -1.04748 0.00000 -0.00033 0.00071 0.00038 -1.04710 D2 1.04692 0.00000 -0.00036 0.00107 0.00071 1.04763 D3 3.14125 0.00000 -0.00032 0.00096 0.00064 -3.14130 D4 1.04692 0.00000 -0.00031 0.00071 0.00039 1.04731 D5 3.14132 0.00000 -0.00034 0.00106 0.00072 -3.14114 D6 -1.04754 0.00000 -0.00031 0.00096 0.00065 -1.04689 D7 3.14133 0.00000 -0.00031 0.00053 0.00023 3.14156 D8 -1.04745 0.00000 -0.00034 0.00089 0.00056 -1.04690 D9 1.04688 0.00000 -0.00030 0.00079 0.00048 1.04736 D10 1.04672 0.00000 0.00000 0.00045 0.00045 1.04717 D11 -1.04765 0.00000 0.00001 0.00028 0.00029 -1.04736 D12 3.14115 0.00000 -0.00007 0.00034 0.00027 3.14143 D13 3.14112 0.00000 -0.00001 0.00058 0.00057 -3.14150 D14 1.04675 0.00000 -0.00001 0.00042 0.00041 1.04716 D15 -1.04763 0.00000 -0.00008 0.00048 0.00039 -1.04724 D16 -1.04769 0.00000 0.00003 0.00032 0.00035 -1.04733 D17 3.14113 0.00000 0.00004 0.00016 0.00020 3.14133 D18 1.04675 0.00000 -0.00003 0.00022 0.00018 1.04693 D19 1.04709 0.00000 -0.00007 0.00009 0.00001 1.04710 D20 3.14149 0.00000 -0.00009 0.00029 0.00020 -3.14149 D21 -1.04727 0.00000 -0.00003 0.00014 0.00011 -1.04716 D22 3.14147 0.00000 -0.00004 0.00018 0.00014 -3.14158 D23 -1.04731 0.00000 -0.00006 0.00039 0.00033 -1.04699 D24 1.04712 0.00000 0.00000 0.00023 0.00023 1.04735 D25 -1.04732 0.00000 -0.00007 0.00029 0.00022 -1.04710 D26 1.04709 0.00000 -0.00008 0.00049 0.00041 1.04749 D27 3.14151 0.00000 -0.00002 0.00034 0.00032 -3.14135 D28 1.04702 0.00000 -0.00001 -0.00014 -0.00014 1.04687 D29 -1.04743 0.00000 0.00002 -0.00005 -0.00002 -1.04745 D30 3.14135 0.00000 0.00000 -0.00021 -0.00021 3.14113 D31 3.14145 0.00000 0.00001 -0.00011 -0.00011 3.14135 D32 1.04701 0.00000 0.00003 -0.00002 0.00001 1.04702 D33 -1.04740 0.00000 0.00001 -0.00019 -0.00018 -1.04758 D34 -1.04736 0.00000 0.00002 -0.00011 -0.00009 -1.04746 D35 3.14138 0.00000 0.00005 -0.00002 0.00002 3.14140 D36 1.04697 0.00000 0.00002 -0.00019 -0.00017 1.04680 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001895 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-6.964635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410204 0.929547 -1.483064 2 1 0 0.050255 1.961996 -1.491151 3 1 0 1.503447 0.933568 -1.490341 4 1 0 0.049800 0.419866 -2.380569 5 6 0 0.410321 0.929471 1.483151 6 1 0 0.050058 1.961652 1.490754 7 1 0 0.050130 0.419838 2.380954 8 1 0 1.503442 0.933623 1.490573 9 6 0 -2.011581 0.072833 -0.000117 10 1 0 -2.383932 -0.441264 -0.890392 11 1 0 -2.385143 -0.440897 0.889772 12 1 0 -2.383896 1.100779 -0.000401 13 6 0 0.410580 -1.639039 0.000191 14 1 0 1.503959 -1.648355 -0.000134 15 1 0 0.050428 -2.161343 0.890522 16 1 0 0.050036 -2.161658 -0.889877 17 15 0 -0.195181 0.073282 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 H 1.093275 1.780290 0.000000 4 H 1.093243 1.780233 1.780305 0.000000 5 C 2.966216 3.168947 3.168059 3.913822 0.000000 6 H 3.168366 2.981905 3.472207 4.167043 1.093273 7 H 3.914090 4.167907 4.166890 4.761523 1.093395 8 H 3.168234 3.472748 2.980914 4.166865 1.093154 9 C 2.966165 3.169114 3.913701 3.168008 2.966399 10 H 3.168215 3.473016 4.166752 2.980810 3.914138 11 H 3.914388 4.168195 4.761851 4.167132 3.169326 12 H 3.167744 2.981463 4.166451 3.471558 3.168268 13 C 2.966089 3.914254 3.167704 3.168165 2.965875 14 H 3.168748 4.167855 2.981114 3.472548 3.168811 15 H 3.913688 4.761752 4.166323 4.166854 3.167627 16 H 3.168145 4.167260 3.471799 2.981012 3.913586 17 P 1.816464 2.418965 2.418042 2.418234 1.816329 6 7 8 9 10 6 H 0.000000 7 H 1.780350 0.000000 8 H 1.780217 1.780132 0.000000 9 C 3.168705 3.168685 3.913886 0.000000 10 H 4.167514 4.167477 4.761407 1.093403 0.000000 11 H 3.473273 2.982456 4.167897 1.093329 1.780164 12 H 2.981405 3.472609 4.166815 1.093293 1.780443 13 C 3.913660 3.168112 3.167677 2.966036 3.168138 14 H 4.167581 3.472841 2.981412 3.914270 4.167173 15 H 4.166457 2.980584 3.471329 3.168069 3.472238 16 H 4.761207 4.166829 4.166498 3.167790 2.980597 17 P 2.418274 2.418390 2.418044 1.816400 2.418350 11 12 13 14 15 11 H 0.000000 12 H 1.780217 0.000000 13 C 3.169064 3.913527 0.000000 14 H 4.168333 4.761633 1.093419 0.000000 15 H 2.981935 4.166667 1.093252 1.780219 0.000000 16 H 3.472502 4.166376 1.093318 1.780173 1.780400 17 P 2.419045 2.417896 1.816312 2.418907 2.417990 16 17 16 H 0.000000 17 P 2.418098 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495176 1.743704 0.116935 2 1 0 0.806893 2.109988 -0.865025 3 1 0 -0.345354 2.346321 0.471352 4 1 0 1.328534 1.848068 0.816794 5 6 0 -1.384371 -0.159495 -1.165084 6 1 0 -1.082359 0.196408 -2.153704 7 1 0 -1.688719 -1.206916 -1.241203 8 1 0 -2.234116 0.433696 -0.817170 9 6 0 1.404495 -0.989995 -0.588873 10 1 0 2.242389 -0.899164 0.107701 11 1 0 1.115387 -2.041836 -0.662462 12 1 0 1.720706 -0.637886 -1.574429 13 6 0 -0.515330 -0.594170 1.637101 14 1 0 -1.360736 -0.003137 1.999779 15 1 0 -0.815322 -1.643615 1.574885 16 1 0 0.313069 -0.501636 2.344586 17 15 0 -0.000013 -0.000037 -0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093125 3.3090224 3.3086607 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6789847597 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.882048 0.183323 0.402232 0.163076 Ang= 56.22 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009061 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030553 0.000071719 0.000040219 2 1 0.000012386 -0.000091480 0.000043852 3 1 0.000014716 0.000000454 -0.000025151 4 1 0.000004634 -0.000020663 -0.000028186 5 6 -0.000109966 -0.000027015 0.000063154 6 1 0.000005446 0.000014610 0.000007172 7 1 0.000008219 0.000030142 -0.000058839 8 1 0.000091727 0.000017900 -0.000001337 9 6 -0.000047076 -0.000014786 -0.000047233 10 1 0.000025825 0.000058330 0.000040855 11 1 0.000074991 0.000012264 0.000000730 12 1 -0.000034595 -0.000006768 -0.000015399 13 6 0.000082541 -0.000035152 -0.000052543 14 1 -0.000083969 0.000057258 0.000009190 15 1 -0.000017756 -0.000037822 0.000003408 16 1 -0.000012457 -0.000016696 0.000030479 17 15 0.000015886 -0.000012296 -0.000010371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109966 RMS 0.000042708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106773 RMS 0.000031960 Search for a local minimum. Step number 40 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 8.09D-06 DEPred=-6.96D-09 R=-1.16D+03 Trust test=-1.16D+03 RLast= 2.83D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 ITU= 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00774 0.01804 0.02619 0.03526 Eigenvalues --- 0.04205 0.06469 0.07795 0.08695 0.08937 Eigenvalues --- 0.09157 0.09353 0.09449 0.09830 0.10615 Eigenvalues --- 0.11530 0.13054 0.13264 0.13895 0.14771 Eigenvalues --- 0.16018 0.16816 0.17083 0.17973 0.21197 Eigenvalues --- 0.24095 0.26898 0.27615 0.29492 0.35048 Eigenvalues --- 0.36847 0.37244 0.37477 0.37932 0.39012 Eigenvalues --- 0.40035 0.42354 0.45575 0.48671 0.51147 Eigenvalues --- 0.62086 0.69912 0.84901 1.09027 2.01155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.90313649D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02764 0.23660 0.33365 0.40529 -0.00317 Iteration 1 RMS(Cart)= 0.00042101 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06627 -0.00009 -0.00025 0.00000 -0.00025 2.06602 R2 2.06599 0.00001 0.00004 0.00000 0.00004 2.06603 R3 2.06593 0.00003 0.00009 -0.00002 0.00007 2.06600 R4 3.43262 -0.00004 -0.00014 0.00005 -0.00010 3.43252 R5 2.06599 0.00001 0.00003 0.00000 0.00003 2.06601 R6 2.06622 -0.00006 -0.00019 -0.00001 -0.00021 2.06601 R7 2.06576 0.00009 0.00025 -0.00001 0.00024 2.06601 R8 3.43236 0.00002 0.00005 0.00004 0.00009 3.43245 R9 2.06623 -0.00007 -0.00021 0.00000 -0.00021 2.06603 R10 2.06609 -0.00003 -0.00007 0.00001 -0.00006 2.06603 R11 2.06602 0.00001 -0.00001 0.00000 0.00000 2.06602 R12 3.43250 -0.00002 -0.00003 -0.00001 -0.00004 3.43246 R13 2.06626 -0.00008 -0.00024 0.00001 -0.00024 2.06603 R14 2.06595 0.00003 0.00007 -0.00001 0.00006 2.06601 R15 2.06607 -0.00001 -0.00005 -0.00001 -0.00006 2.06601 R16 3.43233 0.00002 0.00012 0.00000 0.00012 3.43245 A1 1.90251 0.00001 0.00008 -0.00001 0.00008 1.90258 A2 1.90246 0.00003 0.00012 0.00002 0.00014 1.90260 A3 1.91923 -0.00007 -0.00062 -0.00006 -0.00068 1.91855 A4 1.90277 -0.00002 -0.00018 0.00000 -0.00018 1.90259 A5 1.91818 0.00004 0.00045 0.00003 0.00048 1.91866 A6 1.91845 0.00001 0.00014 0.00002 0.00016 1.91862 A7 1.90264 0.00000 -0.00004 0.00003 -0.00002 1.90263 A8 1.90274 -0.00002 -0.00015 0.00002 -0.00014 1.90261 A9 1.91864 0.00001 -0.00002 -0.00002 -0.00005 1.91859 A10 1.90245 0.00001 0.00014 -0.00003 0.00010 1.90256 A11 1.91867 -0.00002 -0.00008 0.00001 -0.00007 1.91861 A12 1.91845 0.00001 0.00016 0.00000 0.00017 1.91861 A13 1.90227 0.00005 0.00032 -0.00001 0.00031 1.90258 A14 1.90276 -0.00003 -0.00015 -0.00001 -0.00016 1.90259 A15 1.91853 0.00000 0.00006 -0.00006 0.00000 1.91853 A16 1.90249 0.00002 0.00009 -0.00003 0.00006 1.90255 A17 1.91950 -0.00011 -0.00088 0.00004 -0.00084 1.91866 A18 1.91805 0.00007 0.00056 0.00007 0.00062 1.91867 A19 1.90243 0.00002 0.00017 0.00001 0.00018 1.90261 A20 1.90228 0.00003 0.00031 0.00001 0.00032 1.90260 A21 1.91934 -0.00009 -0.00072 -0.00002 -0.00074 1.91860 A22 1.90285 -0.00004 -0.00027 -0.00001 -0.00027 1.90257 A23 1.91831 0.00004 0.00034 -0.00001 0.00033 1.91864 A24 1.91839 0.00003 0.00017 0.00002 0.00019 1.91858 A25 1.91068 0.00000 -0.00004 -0.00001 -0.00005 1.91064 A26 1.91058 0.00000 0.00001 -0.00001 0.00000 1.91058 A27 1.91058 -0.00001 0.00004 0.00003 0.00007 1.91065 A28 1.91091 -0.00002 -0.00026 0.00005 -0.00021 1.91070 A29 1.91048 0.00002 0.00021 -0.00003 0.00018 1.91065 A30 1.91058 0.00000 0.00003 -0.00003 0.00001 1.91058 D1 -1.04710 0.00001 -0.00029 0.00002 -0.00028 -1.04738 D2 1.04763 -0.00001 -0.00063 0.00007 -0.00056 1.04706 D3 -3.14130 0.00000 -0.00055 0.00004 -0.00051 3.14138 D4 1.04731 0.00001 -0.00030 -0.00001 -0.00031 1.04700 D5 -3.14114 -0.00001 -0.00063 0.00004 -0.00059 3.14145 D6 -1.04689 -0.00001 -0.00055 0.00002 -0.00054 -1.04742 D7 3.14156 0.00001 -0.00014 0.00002 -0.00012 3.14143 D8 -1.04690 0.00000 -0.00047 0.00007 -0.00041 -1.04731 D9 1.04736 0.00000 -0.00040 0.00004 -0.00035 1.04700 D10 1.04717 0.00000 -0.00045 0.00005 -0.00040 1.04677 D11 -1.04736 0.00000 -0.00029 0.00004 -0.00024 -1.04761 D12 3.14143 0.00000 -0.00029 0.00006 -0.00023 3.14119 D13 -3.14150 -0.00001 -0.00057 0.00008 -0.00049 3.14120 D14 1.04716 0.00000 -0.00040 0.00007 -0.00034 1.04682 D15 -1.04724 0.00000 -0.00041 0.00009 -0.00033 -1.04756 D16 -1.04733 0.00000 -0.00035 0.00005 -0.00030 -1.04763 D17 3.14133 0.00001 -0.00018 0.00003 -0.00015 3.14118 D18 1.04693 0.00000 -0.00019 0.00005 -0.00014 1.04679 D19 1.04710 0.00000 -0.00001 0.00005 0.00004 1.04714 D20 -3.14149 -0.00001 -0.00021 0.00006 -0.00014 3.14155 D21 -1.04716 0.00001 -0.00009 0.00004 -0.00005 -1.04721 D22 -3.14158 0.00000 -0.00012 0.00003 -0.00009 3.14151 D23 -1.04699 -0.00001 -0.00032 0.00004 -0.00028 -1.04726 D24 1.04735 0.00000 -0.00020 0.00002 -0.00019 1.04716 D25 -1.04710 0.00000 -0.00021 0.00006 -0.00015 -1.04725 D26 1.04749 -0.00001 -0.00041 0.00008 -0.00034 1.04716 D27 -3.14135 0.00000 -0.00030 0.00005 -0.00024 3.14159 D28 1.04687 0.00000 0.00012 0.00005 0.00016 1.04704 D29 -1.04745 0.00000 0.00001 0.00006 0.00007 -1.04738 D30 3.14113 0.00001 0.00018 0.00003 0.00021 3.14135 D31 3.14135 0.00000 0.00009 0.00003 0.00012 3.14147 D32 1.04702 0.00000 -0.00002 0.00005 0.00003 1.04705 D33 -1.04758 0.00000 0.00015 0.00002 0.00017 -1.04741 D34 -1.04746 0.00000 0.00008 0.00003 0.00011 -1.04735 D35 3.14140 0.00000 -0.00003 0.00004 0.00001 3.14142 D36 1.04680 0.00000 0.00014 0.00002 0.00016 1.04696 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.001753 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-2.415687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410339 0.929442 -1.483061 2 1 0 0.049774 1.961539 -1.490695 3 1 0 1.503599 0.934080 -1.490539 4 1 0 0.050229 0.419749 -2.380723 5 6 0 0.410259 0.929516 1.483103 6 1 0 0.050228 1.961797 1.490378 7 1 0 0.049635 0.420198 2.380777 8 1 0 1.503508 0.933567 1.490908 9 6 0 -2.011481 0.073024 -0.000114 10 1 0 -2.383919 -0.440930 -0.890303 11 1 0 -2.384215 -0.440939 0.889945 12 1 0 -2.384272 1.100795 -0.000146 13 6 0 0.410421 -1.639291 0.000107 14 1 0 1.503680 -1.647959 -0.000046 15 1 0 0.050246 -2.161892 0.890294 16 1 0 0.050002 -2.161981 -0.889932 17 15 0 -0.195103 0.073182 0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093295 1.780247 0.000000 4 H 1.093280 1.780244 1.780238 0.000000 5 C 2.966164 3.168358 3.168274 3.913902 0.000000 6 H 3.168088 2.981073 3.471939 4.166933 1.093288 7 H 3.913909 4.167017 4.167154 4.761499 1.093286 8 H 3.168522 3.472755 2.981447 4.167199 1.093284 9 C 2.966108 3.168137 3.913895 3.168306 2.966199 10 H 3.168148 3.472058 4.166981 2.981140 3.913899 11 H 3.913903 4.166971 4.761563 4.167081 3.168449 12 H 3.168320 2.981140 4.167086 3.472430 3.168401 13 C 2.966172 3.913890 3.168486 3.168238 2.966150 14 H 3.168237 4.167056 2.981358 3.472111 3.168387 15 H 3.913928 4.761491 4.167211 4.167063 3.168255 16 H 3.168366 4.167053 3.472646 2.981238 3.913877 17 P 1.816413 2.418300 2.418385 2.418339 1.816376 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780247 1.780214 0.000000 9 C 3.168545 3.168181 3.913928 0.000000 10 H 4.167230 4.166975 4.761459 1.093295 0.000000 11 H 3.472776 2.981235 4.167111 1.093295 1.780247 12 H 2.981572 3.472161 4.167257 1.093291 1.780252 13 C 3.913883 3.168477 3.168111 2.966080 3.168159 14 H 4.167040 3.472727 2.981144 3.913840 4.166881 15 H 4.167123 2.981397 3.471970 3.168343 3.472376 16 H 4.761451 4.167155 4.166953 3.168081 2.980937 17 P 2.418292 2.418302 2.418306 1.816378 2.418253 11 12 13 14 15 11 H 0.000000 12 H 1.780227 0.000000 13 C 3.168256 3.913870 0.000000 14 H 4.167098 4.761493 1.093294 0.000000 15 H 2.981322 4.167120 1.093284 1.780253 0.000000 16 H 3.472082 4.166907 1.093287 1.780251 1.780226 17 P 2.418356 2.418356 1.816376 2.418303 2.418324 16 17 16 H 0.000000 17 P 2.418283 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113129 1.620689 0.812315 2 1 0 -0.122762 2.413217 0.097092 3 1 0 -0.593691 1.670425 1.644918 4 1 0 1.125477 1.775925 1.194829 5 6 0 -1.685869 -0.245023 -0.630202 6 1 0 -1.931233 0.538289 -1.352349 7 1 0 -1.762252 -1.218810 -1.121299 8 1 0 -2.401681 -0.205357 0.195213 9 6 0 1.178469 -0.068868 -1.380456 10 1 0 2.196239 0.077892 -1.009110 11 1 0 1.116694 -1.041931 -1.875052 12 1 0 0.947886 0.715055 -2.106804 13 6 0 0.394297 -1.306784 1.198356 14 1 0 -0.310849 -1.271987 2.033132 15 1 0 0.328267 -2.286158 0.716967 16 1 0 1.408196 -1.166444 1.582530 17 15 0 -0.000030 -0.000014 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090749 3.3090336 3.3089061 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6800388464 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.940212 -0.229407 -0.194065 -0.160350 Ang= -39.83 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010592 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003344 0.000000375 0.000015508 2 1 0.000001746 -0.000000671 -0.000001504 3 1 -0.000003757 -0.000001673 0.000005361 4 1 -0.000003837 -0.000004638 -0.000004962 5 6 -0.000002577 0.000000607 -0.000001819 6 1 -0.000002533 0.000002187 0.000003205 7 1 -0.000003831 0.000000061 0.000003794 8 1 0.000006154 0.000001112 -0.000004096 9 6 0.000000665 -0.000008886 0.000006500 10 1 0.000001765 0.000000724 0.000002347 11 1 0.000005368 -0.000002797 -0.000002333 12 1 0.000002833 0.000002588 -0.000000796 13 6 0.000015000 -0.000000871 -0.000000806 14 1 -0.000001952 0.000000066 -0.000000167 15 1 0.000000170 -0.000001491 0.000006817 16 1 0.000001565 -0.000000785 -0.000005243 17 15 -0.000013434 0.000014093 -0.000021807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021807 RMS 0.000005995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017940 RMS 0.000003911 Search for a local minimum. Step number 41 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.53D-06 DEPred=-2.42D-07 R= 6.34D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-03 DXNew= 8.4090D-02 7.6095D-03 Trust test= 6.34D+00 RLast= 2.54D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 ITU= -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00273 0.01699 0.02039 0.03024 0.03801 Eigenvalues --- 0.06120 0.06924 0.08178 0.08743 0.09046 Eigenvalues --- 0.09261 0.09365 0.09479 0.09794 0.11190 Eigenvalues --- 0.11324 0.12467 0.14012 0.15311 0.15823 Eigenvalues --- 0.17027 0.18345 0.18956 0.20702 0.24765 Eigenvalues --- 0.24971 0.26846 0.27699 0.29194 0.34281 Eigenvalues --- 0.36721 0.37174 0.37247 0.38031 0.39107 Eigenvalues --- 0.40486 0.42299 0.45257 0.49638 0.51755 Eigenvalues --- 0.61351 0.68437 0.91072 1.09306 1.85817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.30750 0.02411 0.13277 0.29312 0.24250 Iteration 1 RMS(Cart)= 0.00004449 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 -0.00001 0.00000 2.06602 R2 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R3 2.06600 0.00001 0.00001 0.00000 0.00001 2.06602 R4 3.43252 -0.00002 -0.00003 0.00000 -0.00003 3.43249 R5 2.06601 0.00000 0.00000 0.00000 0.00001 2.06602 R6 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R7 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R8 3.43245 0.00000 -0.00003 0.00000 -0.00002 3.43243 R9 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 -0.00001 0.00001 -0.00001 0.00000 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06601 0.00001 0.00001 0.00001 0.00002 2.06602 R15 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R16 3.43245 0.00001 0.00000 0.00001 0.00000 3.43246 A1 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A2 1.90260 0.00000 -0.00001 0.00000 -0.00002 1.90258 A3 1.91855 0.00001 0.00004 -0.00001 0.00003 1.91858 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91866 -0.00001 -0.00002 -0.00002 -0.00004 1.91862 A6 1.91862 0.00000 -0.00001 0.00002 0.00001 1.91862 A7 1.90263 0.00000 -0.00002 0.00001 -0.00001 1.90262 A8 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90260 A9 1.91859 0.00000 0.00001 0.00001 0.00002 1.91861 A10 1.90256 0.00000 0.00002 0.00000 0.00002 1.90258 A11 1.91861 0.00000 -0.00001 -0.00003 -0.00004 1.91856 A12 1.91861 -0.00001 0.00000 0.00001 0.00001 1.91862 A13 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A14 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90260 A15 1.91853 0.00000 0.00004 -0.00002 0.00002 1.91855 A16 1.90255 0.00001 0.00002 0.00001 0.00003 1.90258 A17 1.91866 0.00000 -0.00002 0.00000 -0.00002 1.91864 A18 1.91867 -0.00001 -0.00005 0.00002 -0.00003 1.91864 A19 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A20 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A21 1.91860 0.00000 0.00002 0.00001 0.00002 1.91862 A22 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A23 1.91864 0.00000 0.00001 -0.00001 0.00000 1.91863 A24 1.91858 0.00000 -0.00002 0.00000 -0.00002 1.91856 A25 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A26 1.91058 0.00000 0.00001 0.00001 0.00002 1.91060 A27 1.91065 0.00000 -0.00002 0.00000 -0.00002 1.91063 A28 1.91070 0.00000 -0.00004 0.00001 -0.00003 1.91067 A29 1.91065 0.00000 0.00002 -0.00004 -0.00001 1.91064 A30 1.91058 0.00000 0.00002 0.00001 0.00003 1.91061 D1 -1.04738 0.00000 0.00000 0.00006 0.00006 -1.04732 D2 1.04706 0.00000 -0.00004 0.00008 0.00004 1.04711 D3 3.14138 0.00000 -0.00002 0.00010 0.00008 3.14146 D4 1.04700 0.00000 0.00001 0.00005 0.00007 1.04707 D5 3.14145 0.00000 -0.00002 0.00007 0.00005 3.14150 D6 -1.04742 0.00000 -0.00001 0.00009 0.00009 -1.04734 D7 3.14143 0.00000 0.00000 0.00006 0.00005 3.14148 D8 -1.04731 0.00000 -0.00004 0.00008 0.00004 -1.04727 D9 1.04700 0.00000 -0.00002 0.00010 0.00007 1.04708 D10 1.04677 0.00000 -0.00004 0.00003 -0.00001 1.04676 D11 -1.04761 0.00000 -0.00003 0.00001 -0.00002 -1.04762 D12 3.14119 0.00000 -0.00004 0.00002 -0.00003 3.14117 D13 3.14120 0.00000 -0.00006 0.00003 -0.00003 3.14117 D14 1.04682 0.00000 -0.00005 0.00001 -0.00004 1.04678 D15 -1.04756 0.00000 -0.00006 0.00001 -0.00005 -1.04761 D16 -1.04763 0.00000 -0.00003 0.00001 -0.00002 -1.04766 D17 3.14118 0.00000 -0.00002 -0.00001 -0.00003 3.14114 D18 1.04679 0.00000 -0.00004 -0.00001 -0.00004 1.04675 D19 1.04714 0.00000 -0.00003 0.00000 -0.00003 1.04711 D20 3.14155 0.00000 -0.00004 0.00002 -0.00002 3.14153 D21 -1.04721 0.00000 -0.00003 -0.00001 -0.00004 -1.04725 D22 3.14151 0.00000 -0.00002 -0.00001 -0.00002 3.14149 D23 -1.04726 0.00000 -0.00003 0.00001 -0.00002 -1.04728 D24 1.04716 0.00000 -0.00001 -0.00002 -0.00003 1.04713 D25 -1.04725 0.00000 -0.00004 0.00002 -0.00002 -1.04727 D26 1.04716 0.00000 -0.00005 0.00003 -0.00002 1.04714 D27 3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14155 D28 1.04704 0.00000 -0.00003 0.00001 -0.00002 1.04702 D29 -1.04738 0.00000 -0.00004 0.00003 -0.00001 -1.04740 D30 3.14135 0.00000 -0.00002 0.00003 0.00001 3.14136 D31 3.14147 0.00000 -0.00002 0.00000 -0.00002 3.14145 D32 1.04705 0.00000 -0.00003 0.00001 -0.00002 1.04703 D33 -1.04741 0.00000 -0.00001 0.00002 0.00001 -1.04740 D34 -1.04735 0.00000 -0.00002 0.00001 -0.00001 -1.04736 D35 3.14142 0.00000 -0.00003 0.00003 0.00000 3.14142 D36 1.04696 0.00000 -0.00001 0.00003 0.00002 1.04698 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.754244D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410335 0.929426 -1.483064 2 1 0 0.049836 1.961545 -1.490709 3 1 0 1.503591 0.933984 -1.490533 4 1 0 0.050188 0.419759 -2.380735 5 6 0 0.410229 0.929512 1.483087 6 1 0 0.050213 1.961802 1.490376 7 1 0 0.049547 0.420179 2.380732 8 1 0 1.503482 0.933548 1.490926 9 6 0 -2.011492 0.073035 -0.000098 10 1 0 -2.383961 -0.440888 -0.890287 11 1 0 -2.384189 -0.440950 0.889964 12 1 0 -2.384248 1.100819 -0.000101 13 6 0 0.410455 -1.639275 0.000103 14 1 0 1.503715 -1.647942 -0.000058 15 1 0 0.050297 -2.161879 0.890304 16 1 0 0.050041 -2.161960 -0.889943 17 15 0 -0.195111 0.073186 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093291 1.780248 0.000000 4 H 1.093288 1.780239 1.780244 0.000000 5 C 2.966152 3.168349 3.168261 3.913899 0.000000 6 H 3.168097 2.981085 3.471964 4.166941 1.093291 7 H 3.913875 4.166996 4.167125 4.761467 1.093287 8 H 3.168534 3.472752 2.981459 4.167229 1.093289 9 C 2.966115 3.168195 3.913877 3.168307 2.966163 10 H 3.168159 3.472111 4.166969 2.981145 3.913873 11 H 3.913893 4.167021 4.761517 4.167072 3.168396 12 H 3.168320 2.981196 4.167075 3.472426 3.168327 13 C 2.966144 3.913881 3.168375 3.168249 2.966127 14 H 3.168219 4.167037 2.981251 3.472139 3.168391 15 H 3.913908 4.761497 4.167112 4.167080 3.168224 16 H 3.168323 4.167039 3.472519 2.981230 3.913849 17 P 1.816396 2.418308 2.418337 2.418336 1.816364 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780252 1.780233 0.000000 9 C 3.168530 3.168081 3.913908 0.000000 10 H 4.167215 4.166888 4.761456 1.093292 0.000000 11 H 3.472755 2.981108 4.167060 1.093296 1.780251 12 H 2.981512 3.472030 4.167203 1.093291 1.780250 13 C 3.913878 3.168437 3.168071 2.966114 3.168231 14 H 4.167051 3.472735 2.981128 3.913878 4.166955 15 H 4.167113 2.981342 3.471910 3.168380 3.472453 16 H 4.761442 4.167104 4.166917 3.168114 2.981015 17 P 2.418300 2.418260 2.418305 1.816381 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168260 3.913883 0.000000 14 H 4.167106 4.761506 1.093295 0.000000 15 H 2.981329 4.167137 1.093292 1.780253 0.000000 16 H 3.472092 4.166930 1.093289 1.780247 1.780248 17 P 2.418341 2.418336 1.816378 2.418324 2.418330 16 17 16 H 0.000000 17 P 2.418271 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929748 1.331358 0.813823 2 1 0 1.192461 2.102167 0.084357 3 1 0 0.322389 1.780960 1.603924 4 1 0 1.846635 0.930356 1.254044 5 6 0 -1.519878 0.679386 -0.726411 6 1 0 -1.269760 1.447260 -1.463361 7 1 0 -2.085390 -0.116174 -1.218913 8 1 0 -2.139904 1.125158 0.055979 9 6 0 1.019814 -0.737641 -1.309611 10 1 0 1.937218 -1.149065 -0.880208 11 1 0 0.467067 -1.540539 -1.804706 12 1 0 1.282872 0.022666 -2.049895 13 6 0 -0.429666 -1.273105 1.222210 14 1 0 -1.043753 -0.836839 2.014587 15 1 0 -0.990019 -2.078588 0.740039 16 1 0 0.480394 -1.687438 1.664251 17 15 0 -0.000021 0.000006 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090662 3.3090293 3.3089840 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807238816 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.959395 0.009241 0.027538 0.280565 Ang= 32.77 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827014521 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012941 -0.000001379 0.000011385 2 1 -0.000003942 -0.000003666 0.000003765 3 1 0.000001961 0.000001914 0.000000624 4 1 -0.000005398 0.000000409 0.000000643 5 6 -0.000002082 0.000003667 -0.000001361 6 1 -0.000000204 -0.000003054 -0.000000502 7 1 0.000001485 0.000004333 0.000003480 8 1 0.000001322 0.000003272 -0.000001999 9 6 -0.000014134 -0.000001652 0.000010006 10 1 -0.000007449 0.000003168 -0.000000087 11 1 0.000006128 -0.000000697 -0.000002983 12 1 -0.000004684 0.000001695 0.000002382 13 6 -0.000004525 0.000009319 -0.000002134 14 1 -0.000002666 0.000000834 0.000000412 15 1 -0.000000509 0.000000830 -0.000004065 16 1 0.000006593 -0.000005424 0.000004224 17 15 0.000041046 -0.000013569 -0.000023790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041046 RMS 0.000008363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021460 RMS 0.000004966 Search for a local minimum. Step number 42 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -3.93D-06 DEPred=-1.75D-09 R= 2.24D+03 TightC=F SS= 1.41D+00 RLast= 2.62D-04 DXNew= 8.4090D-02 7.8479D-04 Trust test= 2.24D+03 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 ITU= 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00224 0.01281 0.01460 0.02648 0.04148 Eigenvalues --- 0.06804 0.07574 0.08615 0.08990 0.09196 Eigenvalues --- 0.09251 0.09408 0.09699 0.10419 0.10775 Eigenvalues --- 0.11754 0.14020 0.14539 0.16082 0.17296 Eigenvalues --- 0.17803 0.18473 0.20663 0.22457 0.26229 Eigenvalues --- 0.26725 0.27926 0.28626 0.29973 0.32929 Eigenvalues --- 0.37017 0.37056 0.37198 0.38165 0.39084 Eigenvalues --- 0.42239 0.44235 0.45947 0.48695 0.53005 Eigenvalues --- 0.59870 0.64318 0.92252 1.72650 1.90066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.59826893D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22414 -0.00696 0.00851 0.39627 0.37805 Iteration 1 RMS(Cart)= 0.00005683 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 -0.00001 -0.00001 2.06602 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R3 2.06602 0.00000 0.00000 0.00001 0.00002 2.06603 R4 3.43249 -0.00002 -0.00001 -0.00001 -0.00003 3.43246 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43243 0.00000 -0.00001 0.00000 -0.00001 3.43242 R9 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R10 2.06603 -0.00001 0.00000 0.00001 0.00001 2.06604 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06604 R12 3.43246 0.00002 0.00001 0.00000 0.00001 3.43247 R13 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R14 2.06602 0.00000 0.00000 0.00003 0.00003 2.06605 R15 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06601 R16 3.43246 -0.00001 -0.00001 0.00000 -0.00001 3.43245 A1 1.90259 0.00000 0.00000 0.00003 0.00003 1.90262 A2 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90257 A3 1.91858 -0.00001 0.00000 -0.00003 -0.00002 1.91856 A4 1.90259 0.00000 -0.00001 0.00003 0.00002 1.90261 A5 1.91862 0.00000 0.00001 -0.00006 -0.00005 1.91857 A6 1.91862 0.00000 -0.00001 0.00004 0.00004 1.91866 A7 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A8 1.90260 0.00000 -0.00002 0.00001 0.00000 1.90260 A9 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A10 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A11 1.91856 0.00001 0.00001 -0.00005 -0.00004 1.91852 A12 1.91862 0.00000 0.00001 0.00005 0.00005 1.91867 A13 1.90259 0.00000 0.00001 0.00001 0.00001 1.90261 A14 1.90260 -0.00001 0.00001 -0.00003 -0.00001 1.90258 A15 1.91855 0.00001 0.00002 -0.00004 -0.00002 1.91853 A16 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A17 1.91864 -0.00001 -0.00002 0.00001 -0.00001 1.91863 A18 1.91864 0.00000 -0.00002 0.00004 0.00002 1.91866 A19 1.90260 0.00000 0.00001 -0.00002 0.00000 1.90259 A20 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A21 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A22 1.90259 -0.00001 -0.00001 0.00002 0.00001 1.90260 A23 1.91863 0.00000 0.00001 -0.00002 -0.00002 1.91862 A24 1.91856 0.00001 0.00000 0.00003 0.00003 1.91859 A25 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91065 A26 1.91060 0.00000 0.00000 0.00001 0.00000 1.91060 A27 1.91063 0.00001 0.00001 0.00001 0.00001 1.91064 A28 1.91067 0.00000 -0.00003 -0.00001 -0.00004 1.91063 A29 1.91064 0.00000 0.00004 -0.00005 -0.00001 1.91063 A30 1.91061 0.00000 -0.00001 0.00006 0.00004 1.91065 D1 -1.04732 0.00000 -0.00006 0.00017 0.00011 -1.04721 D2 1.04711 0.00000 -0.00010 0.00016 0.00006 1.04717 D3 3.14146 0.00000 -0.00011 0.00023 0.00012 3.14157 D4 1.04707 0.00000 -0.00005 0.00015 0.00010 1.04717 D5 3.14150 -0.00001 -0.00009 0.00013 0.00005 3.14155 D6 -1.04734 0.00000 -0.00010 0.00021 0.00011 -1.04723 D7 3.14148 0.00001 -0.00006 0.00017 0.00012 -3.14158 D8 -1.04727 0.00000 -0.00009 0.00016 0.00007 -1.04720 D9 1.04708 0.00000 -0.00011 0.00023 0.00013 1.04720 D10 1.04676 0.00000 -0.00006 0.00005 0.00000 1.04676 D11 -1.04762 0.00000 -0.00003 0.00005 0.00002 -1.04760 D12 3.14117 0.00000 -0.00002 0.00002 0.00000 3.14117 D13 3.14117 -0.00001 -0.00006 0.00002 -0.00004 3.14113 D14 1.04678 0.00000 -0.00004 0.00002 -0.00002 1.04676 D15 -1.04761 0.00000 -0.00003 -0.00001 -0.00004 -1.04765 D16 -1.04766 0.00000 -0.00004 0.00001 -0.00003 -1.04769 D17 3.14114 0.00000 -0.00002 0.00001 -0.00001 3.14113 D18 1.04675 0.00000 0.00000 -0.00002 -0.00003 1.04672 D19 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D20 3.14153 0.00000 -0.00002 -0.00001 -0.00003 3.14150 D21 -1.04725 0.00000 0.00000 -0.00004 -0.00004 -1.04729 D22 3.14149 0.00000 0.00000 -0.00001 0.00000 3.14149 D23 -1.04728 0.00000 -0.00001 -0.00002 -0.00003 -1.04731 D24 1.04713 0.00000 0.00001 -0.00005 -0.00004 1.04709 D25 -1.04727 0.00000 -0.00002 0.00004 0.00001 -1.04726 D26 1.04714 0.00000 -0.00004 0.00003 -0.00001 1.04713 D27 3.14155 0.00000 -0.00002 -0.00001 -0.00003 3.14153 D28 1.04702 0.00000 0.00000 0.00005 0.00005 1.04707 D29 -1.04740 0.00000 -0.00003 0.00008 0.00005 -1.04734 D30 3.14136 0.00000 -0.00001 0.00009 0.00008 3.14144 D31 3.14145 0.00000 0.00002 0.00002 0.00004 3.14149 D32 1.04703 0.00000 -0.00001 0.00006 0.00004 1.04708 D33 -1.04740 0.00000 0.00001 0.00007 0.00008 -1.04732 D34 -1.04736 0.00000 0.00000 0.00006 0.00006 -1.04730 D35 3.14142 0.00000 -0.00003 0.00009 0.00006 3.14148 D36 1.04698 0.00000 -0.00001 0.00010 0.00009 1.04708 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.078134D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410321 0.929413 -1.483078 2 1 0 0.049885 1.961551 -1.490643 3 1 0 1.503573 0.933874 -1.490549 4 1 0 0.050101 0.419834 -2.380779 5 6 0 0.410219 0.929504 1.483055 6 1 0 0.050187 1.961793 1.490338 7 1 0 0.049490 0.420163 2.380675 8 1 0 1.503470 0.933559 1.490958 9 6 0 -2.011494 0.073060 -0.000080 10 1 0 -2.383977 -0.440843 -0.890273 11 1 0 -2.384168 -0.440940 0.889988 12 1 0 -2.384252 1.100851 -0.000070 13 6 0 0.410488 -1.639277 0.000103 14 1 0 1.503753 -1.647942 0.000000 15 1 0 0.050285 -2.161882 0.890302 16 1 0 0.050155 -2.161988 -0.889955 17 15 0 -0.195107 0.073168 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093287 1.780261 0.000000 4 H 1.093296 1.780234 1.780261 0.000000 5 C 2.966133 3.168256 3.168243 3.913907 0.000000 6 H 3.168076 2.980981 3.471978 4.166915 1.093296 7 H 3.913837 4.166891 4.167088 4.761454 1.093286 8 H 3.168577 3.472697 2.981507 4.167318 1.093287 9 C 2.966110 3.168195 3.913846 3.168304 2.966122 10 H 3.168141 3.472121 4.166920 2.981125 3.913830 11 H 3.913883 4.167011 4.761470 4.167075 3.168350 12 H 3.168334 2.981214 4.167084 3.472410 3.168294 13 C 2.966141 3.913863 3.168278 3.168346 2.966107 14 H 3.168260 4.167036 2.981192 3.472306 3.168359 15 H 3.913906 4.761470 4.167037 4.167161 3.168213 16 H 3.168323 4.167061 3.472391 2.981335 3.913841 17 P 1.816382 2.418275 2.418282 2.418357 1.816359 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780252 1.780233 0.000000 9 C 3.168467 3.167985 3.913901 0.000000 10 H 4.167148 4.166796 4.761458 1.093290 0.000000 11 H 3.472698 2.980996 4.167030 1.093300 1.780261 12 H 2.981448 3.471942 4.167198 1.093299 1.780247 13 C 3.913863 3.168397 3.168082 2.966158 3.168288 14 H 4.167031 3.472687 2.981124 3.913925 4.167028 15 H 4.167102 2.981303 3.471928 3.168387 3.472471 16 H 4.761446 4.167076 4.166927 3.168235 2.981164 17 P 2.418296 2.418224 2.418340 1.816387 2.418255 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 C 3.168282 3.913934 0.000000 14 H 4.167117 4.761559 1.093299 0.000000 15 H 2.981309 4.167152 1.093305 1.780265 0.000000 16 H 3.472194 4.167055 1.093284 1.780228 1.780258 17 P 2.418338 2.418365 1.816374 2.418336 2.418324 16 17 16 H 0.000000 17 P 2.418287 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878514 1.349690 -0.840107 2 1 0 1.727851 0.949582 -1.400304 3 1 0 0.203416 1.859477 -1.532665 4 1 0 1.244984 2.070637 -0.104423 5 6 0 -0.603097 -1.189695 -1.232916 6 1 0 0.238661 -1.602363 -1.795449 7 1 0 -1.133018 -2.006019 -0.734845 8 1 0 -1.286119 -0.692975 -1.927198 9 6 0 1.132270 -0.837985 1.146723 10 1 0 1.500034 -0.128118 1.892458 11 1 0 0.610766 -1.652272 1.656895 12 1 0 1.982890 -1.249252 0.596624 13 6 0 -1.407673 0.677994 0.926293 14 1 0 -2.094355 1.184535 0.242782 15 1 0 -1.942193 -0.128647 1.435150 16 1 0 -1.052849 1.395402 1.671072 17 15 0 -0.000010 0.000000 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090901 3.3090295 3.3090004 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811190143 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.694119 0.644367 0.320501 -0.016408 Ang= 92.09 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010783 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008400 -0.000008691 0.000004209 2 1 0.000004647 0.000008464 -0.000003788 3 1 0.000002942 0.000003085 -0.000006283 4 1 -0.000001483 -0.000006092 0.000014037 5 6 0.000009190 0.000009001 0.000009096 6 1 0.000002031 -0.000000050 0.000000067 7 1 0.000000796 0.000006229 0.000012079 8 1 -0.000000736 -0.000003034 -0.000005885 9 6 0.000002011 -0.000000262 0.000009715 10 1 -0.000014633 -0.000002539 -0.000000320 11 1 0.000009157 0.000000633 -0.000003853 12 1 0.000016744 -0.000004196 0.000001031 13 6 -0.000002053 -0.000008696 0.000009671 14 1 -0.000003674 0.000004676 0.000002902 15 1 -0.000001855 0.000008653 -0.000007688 16 1 -0.000004755 -0.000008267 -0.000002715 17 15 -0.000009931 0.000001087 -0.000032275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032275 RMS 0.000008116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022025 RMS 0.000007003 Search for a local minimum. Step number 43 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 3.74D-06 DEPred=-2.08D-09 R=-1.80D+03 Trust test=-1.80D+03 RLast= 3.94D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 ITU= 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00256 0.01811 0.02097 0.02854 0.04299 Eigenvalues --- 0.07018 0.07361 0.08055 0.08988 0.09162 Eigenvalues --- 0.09285 0.09544 0.09748 0.10109 0.10754 Eigenvalues --- 0.11781 0.13336 0.15069 0.15609 0.16231 Eigenvalues --- 0.17865 0.18069 0.21746 0.22246 0.24995 Eigenvalues --- 0.26017 0.27460 0.29183 0.30515 0.32521 Eigenvalues --- 0.37121 0.37178 0.38095 0.38872 0.40505 Eigenvalues --- 0.41409 0.43038 0.45011 0.49328 0.54046 Eigenvalues --- 0.61713 0.82151 0.87899 1.34133 1.85007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.37204 0.20810 0.20937 -0.00675 0.21724 Iteration 1 RMS(Cart)= 0.00002589 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 0.00001 0.00000 0.00000 0.00000 2.06602 R2 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R3 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R4 3.43246 -0.00001 0.00002 -0.00003 -0.00001 3.43246 R5 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R7 2.06601 0.00000 0.00000 0.00001 0.00002 2.06603 R8 3.43242 0.00002 0.00001 -0.00001 0.00000 3.43242 R9 2.06602 0.00001 0.00000 -0.00001 0.00000 2.06602 R10 2.06604 -0.00001 -0.00001 -0.00001 -0.00001 2.06603 R11 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R12 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43247 R13 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06602 R14 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06603 R15 2.06601 0.00001 0.00001 0.00001 0.00001 2.06602 R16 3.43245 0.00000 0.00000 0.00001 0.00001 3.43246 A1 1.90262 -0.00001 -0.00002 0.00000 -0.00002 1.90260 A2 1.90257 0.00001 0.00001 0.00000 0.00001 1.90258 A3 1.91856 0.00001 0.00000 0.00002 0.00002 1.91858 A4 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90261 A5 1.91857 0.00001 0.00005 -0.00001 0.00003 1.91860 A6 1.91866 -0.00002 -0.00002 -0.00001 -0.00003 1.91863 A7 1.90261 -0.00001 0.00000 -0.00001 0.00000 1.90261 A8 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A9 1.91861 0.00000 0.00000 -0.00001 -0.00002 1.91859 A10 1.90258 0.00000 0.00000 0.00001 0.00000 1.90259 A11 1.91852 0.00001 0.00004 0.00000 0.00003 1.91856 A12 1.91867 -0.00001 -0.00003 0.00001 -0.00002 1.91865 A13 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90260 A14 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A15 1.91853 0.00002 0.00001 0.00003 0.00004 1.91857 A16 1.90259 0.00001 -0.00001 0.00003 0.00001 1.90260 A17 1.91863 -0.00001 0.00000 -0.00003 -0.00002 1.91860 A18 1.91866 -0.00002 -0.00001 -0.00002 -0.00003 1.91863 A19 1.90259 0.00001 0.00001 0.00000 0.00001 1.90260 A20 1.90256 0.00000 0.00002 -0.00001 0.00001 1.90257 A21 1.91864 -0.00001 -0.00002 0.00002 -0.00001 1.91863 A22 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90260 A23 1.91862 -0.00001 0.00002 -0.00002 0.00000 1.91862 A24 1.91859 0.00001 -0.00001 0.00001 0.00000 1.91858 A25 1.91065 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91060 0.00000 -0.00001 0.00001 0.00001 1.91061 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00002 -0.00003 -0.00001 1.91062 A29 1.91063 0.00000 0.00002 0.00000 0.00002 1.91065 A30 1.91065 0.00000 -0.00003 0.00001 -0.00002 1.91063 D1 -1.04721 0.00000 -0.00012 0.00015 0.00003 -1.04718 D2 1.04717 0.00000 -0.00009 0.00012 0.00003 1.04719 D3 3.14157 0.00000 -0.00014 0.00014 0.00000 3.14158 D4 1.04717 0.00000 -0.00011 0.00015 0.00004 1.04720 D5 3.14155 0.00000 -0.00008 0.00012 0.00003 3.14158 D6 -1.04723 0.00000 -0.00013 0.00014 0.00001 -1.04722 D7 -3.14158 0.00000 -0.00012 0.00015 0.00003 -3.14156 D8 -1.04720 0.00000 -0.00009 0.00012 0.00002 -1.04718 D9 1.04720 0.00000 -0.00014 0.00014 0.00000 1.04720 D10 1.04676 0.00000 -0.00001 -0.00002 -0.00002 1.04673 D11 -1.04760 0.00000 -0.00002 -0.00001 -0.00003 -1.04763 D12 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14115 D13 3.14113 0.00000 0.00002 -0.00004 -0.00002 3.14111 D14 1.04676 0.00000 0.00001 -0.00003 -0.00002 1.04674 D15 -1.04765 0.00000 0.00003 -0.00003 0.00000 -1.04765 D16 -1.04769 0.00000 0.00002 -0.00002 0.00000 -1.04769 D17 3.14113 0.00000 0.00001 -0.00002 -0.00001 3.14113 D18 1.04672 0.00000 0.00002 -0.00002 0.00001 1.04673 D19 1.04711 0.00000 0.00000 -0.00001 -0.00001 1.04710 D20 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14150 D21 -1.04729 0.00000 0.00003 -0.00002 0.00001 -1.04728 D22 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D23 -1.04731 0.00000 0.00001 -0.00001 0.00001 -1.04730 D24 1.04709 0.00000 0.00003 -0.00001 0.00002 1.04710 D25 -1.04726 0.00000 -0.00002 0.00000 -0.00001 -1.04727 D26 1.04713 0.00000 0.00000 0.00000 -0.00001 1.04712 D27 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D28 1.04707 0.00000 -0.00003 0.00002 -0.00001 1.04706 D29 -1.04734 0.00000 -0.00004 0.00001 -0.00003 -1.04737 D30 3.14144 0.00001 -0.00005 0.00004 -0.00002 3.14142 D31 3.14149 0.00000 -0.00002 0.00001 -0.00001 3.14148 D32 1.04708 0.00000 -0.00003 0.00000 -0.00002 1.04705 D33 -1.04732 0.00000 -0.00005 0.00003 -0.00001 -1.04734 D34 -1.04730 0.00000 -0.00003 0.00002 -0.00001 -1.04731 D35 3.14148 0.00000 -0.00004 0.00001 -0.00003 3.14144 D36 1.04708 0.00000 -0.00006 0.00004 -0.00002 1.04705 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.418816D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410332 0.929416 -1.483069 2 1 0 0.049920 1.961564 -1.490646 3 1 0 1.503588 0.933875 -1.490577 4 1 0 0.050088 0.419825 -2.380749 5 6 0 0.410198 0.929514 1.483069 6 1 0 0.050168 1.961800 1.490321 7 1 0 0.049466 0.420202 2.380708 8 1 0 1.503458 0.933564 1.490965 9 6 0 -2.011482 0.073043 -0.000082 10 1 0 -2.383999 -0.440852 -0.890264 11 1 0 -2.384127 -0.440957 0.889991 12 1 0 -2.384220 1.100837 -0.000062 13 6 0 0.410483 -1.639283 0.000092 14 1 0 1.503741 -1.647951 -0.000025 15 1 0 0.050286 -2.161883 0.890285 16 1 0 0.050125 -2.161987 -0.889969 17 15 0 -0.195099 0.073172 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093291 1.780251 0.000000 4 H 1.093293 1.780237 1.780257 0.000000 5 C 2.966138 3.168266 3.168295 3.913893 0.000000 6 H 3.168057 2.980967 3.472004 4.166878 1.093292 7 H 3.913860 4.166915 4.167155 4.761457 1.093290 8 H 3.168568 3.472688 2.981543 4.167300 1.093295 9 C 2.966110 3.168228 3.913863 3.168265 2.966111 10 H 3.168176 3.472178 4.166963 2.981122 3.913841 11 H 3.913865 4.167028 4.761470 4.167024 3.168310 12 H 3.168314 2.981229 4.167080 3.472362 3.168249 13 C 2.966140 3.913873 3.168299 3.168314 2.966133 14 H 3.168247 4.167031 2.981204 3.472269 3.168395 15 H 3.913895 4.761475 4.167051 4.167119 3.168227 16 H 3.168326 4.167072 3.472413 2.981305 3.913865 17 P 1.816378 2.418288 2.418306 2.418328 1.816360 6 7 8 9 10 6 H 0.000000 7 H 1.780257 0.000000 8 H 1.780258 1.780245 0.000000 9 C 3.168454 3.167994 3.913888 0.000000 10 H 4.167144 4.166824 4.761469 1.093289 0.000000 11 H 3.472669 2.980975 4.166989 1.093293 1.780255 12 H 2.981400 3.471910 4.167155 1.093295 1.780242 13 C 3.913874 3.168462 3.168097 2.966138 3.168296 14 H 4.167050 3.472760 2.981152 3.913900 4.167030 15 H 4.167109 2.981363 3.471932 3.168365 3.472470 16 H 4.761449 4.167137 4.166948 3.168198 2.981152 17 P 2.418283 2.418255 2.418328 1.816383 2.418284 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168241 3.913901 0.000000 14 H 4.167071 4.761520 1.093292 0.000000 15 H 2.981267 4.167119 1.093296 1.780255 0.000000 16 H 3.472144 4.167012 1.093291 1.780235 1.780254 17 P 2.418313 2.418335 1.816379 2.418330 2.418320 16 17 16 H 0.000000 17 P 2.418292 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041936 1.142371 -0.953197 2 1 0 2.019910 0.689508 -1.136945 3 1 0 0.567694 1.367158 -1.912285 4 1 0 1.179506 2.073507 -0.397005 5 6 0 -0.220327 -1.541717 -0.934757 6 1 0 0.751278 -2.007973 -1.118815 7 1 0 -0.846414 -2.235348 -0.367155 8 1 0 -0.701450 -1.330715 -1.893555 9 6 0 0.799022 -0.364834 1.589859 10 1 0 0.935398 0.558665 2.158921 11 1 0 0.177689 -1.052253 2.170109 12 1 0 1.775744 -0.825414 1.419051 13 6 0 -1.620620 0.764183 0.298105 14 1 0 -2.108389 0.987207 -0.654591 15 1 0 -2.254281 0.082382 0.871619 16 1 0 -1.496611 1.693321 0.860785 17 15 0 -0.000010 -0.000004 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090653 3.3090494 3.3090102 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812032091 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.979610 0.147078 0.133171 -0.031589 Ang= 23.18 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012110 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002709 0.000000434 0.000001364 2 1 0.000001119 0.000002317 0.000000487 3 1 0.000001329 0.000000343 -0.000001368 4 1 0.000001650 -0.000003568 0.000002091 5 6 -0.000002957 0.000002100 -0.000000201 6 1 -0.000005661 -0.000004550 -0.000002599 7 1 -0.000000623 0.000003275 0.000004401 8 1 -0.000001303 0.000006534 0.000001679 9 6 -0.000002108 -0.000008521 -0.000002318 10 1 0.000006445 -0.000002898 0.000000981 11 1 0.000001274 0.000000317 -0.000001401 12 1 -0.000003326 -0.000000443 -0.000001414 13 6 0.000000142 -0.000004711 0.000003233 14 1 -0.000003828 0.000008656 0.000004617 15 1 0.000000723 0.000001915 -0.000003029 16 1 0.000003007 -0.000006940 -0.000001681 17 15 0.000006826 0.000005738 -0.000004841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008656 RMS 0.000003598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010580 RMS 0.000003043 Search for a local minimum. Step number 44 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.33D-06 DEPred=-2.42D-09 R= 5.49D+02 TightC=F SS= 1.41D+00 RLast= 1.52D-04 DXNew= 8.4090D-02 4.5700D-04 Trust test= 5.49D+02 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 ITU= -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00052 0.00343 0.01916 0.03726 0.05225 Eigenvalues --- 0.06577 0.07580 0.08381 0.08829 0.09005 Eigenvalues --- 0.09113 0.09428 0.09580 0.10208 0.10798 Eigenvalues --- 0.11644 0.12439 0.13468 0.15446 0.16079 Eigenvalues --- 0.16704 0.18575 0.20492 0.20942 0.24139 Eigenvalues --- 0.25910 0.27426 0.29117 0.29883 0.35619 Eigenvalues --- 0.36826 0.37374 0.37922 0.38056 0.39551 Eigenvalues --- 0.41876 0.43741 0.45670 0.53619 0.57464 Eigenvalues --- 0.60775 0.87802 1.03683 1.39753 2.03924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.41104980D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.07509 -0.06906 -0.35337 1.38581 -0.03846 Iteration 1 RMS(Cart)= 0.00036205 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 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 0.00000 -0.00005 -0.00005 2.06597 R2 2.06602 0.00000 0.00001 -0.00027 -0.00026 2.06576 R3 2.06602 0.00000 -0.00003 0.00004 0.00001 2.06604 R4 3.43246 0.00000 0.00007 -0.00015 -0.00007 3.43238 R5 2.06602 0.00000 -0.00001 -0.00016 -0.00017 2.06585 R6 2.06602 0.00000 -0.00002 -0.00009 -0.00011 2.06591 R7 2.06603 0.00000 -0.00001 -0.00010 -0.00012 2.06591 R8 3.43242 0.00000 0.00004 0.00005 0.00009 3.43252 R9 2.06602 0.00000 0.00001 -0.00027 -0.00026 2.06576 R10 2.06603 0.00000 0.00000 -0.00004 -0.00004 2.06598 R11 2.06603 0.00000 -0.00001 0.00002 0.00001 2.06604 R12 3.43247 0.00000 -0.00001 -0.00011 -0.00012 3.43235 R13 2.06602 -0.00001 -0.00001 -0.00001 -0.00001 2.06601 R14 2.06603 0.00000 -0.00003 0.00001 -0.00002 2.06601 R15 2.06602 0.00001 -0.00001 -0.00002 -0.00003 2.06599 R16 3.43246 0.00000 0.00000 0.00002 0.00002 3.43248 A1 1.90260 0.00000 -0.00002 -0.00013 -0.00015 1.90245 A2 1.90258 0.00000 0.00003 0.00011 0.00014 1.90271 A3 1.91858 0.00000 -0.00006 0.00042 0.00036 1.91894 A4 1.90261 0.00000 -0.00003 0.00012 0.00009 1.90269 A5 1.91860 0.00000 0.00009 -0.00032 -0.00023 1.91838 A6 1.91863 0.00000 -0.00001 -0.00020 -0.00021 1.91842 A7 1.90261 0.00000 0.00002 -0.00025 -0.00023 1.90238 A8 1.90260 0.00000 0.00000 0.00008 0.00008 1.90268 A9 1.91859 -0.00001 -0.00001 -0.00030 -0.00031 1.91828 A10 1.90259 0.00000 -0.00003 0.00007 0.00003 1.90262 A11 1.91856 0.00001 0.00006 0.00049 0.00055 1.91911 A12 1.91865 0.00000 -0.00003 -0.00009 -0.00012 1.91853 A13 1.90260 0.00000 -0.00001 0.00023 0.00022 1.90282 A14 1.90258 0.00000 0.00001 -0.00010 -0.00009 1.90249 A15 1.91857 -0.00001 -0.00004 -0.00039 -0.00044 1.91814 A16 1.90260 0.00000 -0.00006 0.00018 0.00013 1.90273 A17 1.91860 0.00000 0.00003 -0.00017 -0.00013 1.91847 A18 1.91863 0.00000 0.00007 0.00026 0.00032 1.91896 A19 1.90260 0.00000 0.00002 -0.00006 -0.00004 1.90256 A20 1.90257 0.00000 0.00005 -0.00017 -0.00012 1.90245 A21 1.91863 -0.00001 -0.00007 -0.00002 -0.00009 1.91854 A22 1.90260 0.00000 -0.00004 -0.00005 -0.00009 1.90250 A23 1.91862 0.00000 0.00003 -0.00019 -0.00016 1.91846 A24 1.91858 0.00001 0.00001 0.00049 0.00050 1.91908 A25 1.91065 0.00000 -0.00002 -0.00008 -0.00010 1.91055 A26 1.91061 0.00000 -0.00003 0.00027 0.00024 1.91084 A27 1.91064 0.00000 0.00001 0.00004 0.00005 1.91069 A28 1.91062 0.00000 0.00008 -0.00012 -0.00004 1.91058 A29 1.91065 0.00000 0.00002 -0.00016 -0.00014 1.91051 A30 1.91063 0.00000 -0.00006 0.00006 0.00000 1.91063 D1 -1.04718 0.00000 -0.00023 -0.00019 -0.00041 -1.04760 D2 1.04719 0.00000 -0.00016 -0.00022 -0.00038 1.04681 D3 3.14158 0.00000 -0.00025 0.00004 -0.00021 3.14137 D4 1.04720 0.00000 -0.00023 -0.00028 -0.00051 1.04669 D5 3.14158 0.00000 -0.00017 -0.00031 -0.00048 3.14110 D6 -1.04722 0.00000 -0.00025 -0.00005 -0.00031 -1.04753 D7 -3.14156 0.00000 -0.00022 -0.00046 -0.00068 3.14095 D8 -1.04718 0.00000 -0.00016 -0.00049 -0.00065 -1.04783 D9 1.04720 0.00000 -0.00024 -0.00023 -0.00047 1.04673 D10 1.04673 0.00000 0.00002 0.00014 0.00016 1.04690 D11 -1.04763 0.00000 0.00002 -0.00006 -0.00004 -1.04767 D12 3.14115 0.00000 0.00004 0.00004 0.00008 3.14123 D13 3.14111 0.00000 0.00008 -0.00005 0.00003 3.14114 D14 1.04674 0.00000 0.00008 -0.00025 -0.00017 1.04657 D15 -1.04765 0.00000 0.00010 -0.00015 -0.00006 -1.04771 D16 -1.04769 0.00000 0.00005 0.00029 0.00034 -1.04735 D17 3.14113 0.00000 0.00006 0.00008 0.00014 3.14127 D18 1.04673 0.00000 0.00007 0.00018 0.00026 1.04698 D19 1.04710 0.00000 0.00005 0.00002 0.00007 1.04717 D20 3.14150 0.00000 0.00005 0.00001 0.00006 3.14156 D21 -1.04728 0.00000 0.00009 -0.00023 -0.00014 -1.04742 D22 3.14149 0.00000 0.00003 -0.00005 -0.00002 3.14146 D23 -1.04730 0.00000 0.00003 -0.00007 -0.00003 -1.04733 D24 1.04710 0.00000 0.00007 -0.00030 -0.00023 1.04687 D25 -1.04727 0.00000 0.00003 0.00023 0.00025 -1.04702 D26 1.04712 0.00000 0.00003 0.00022 0.00024 1.04737 D27 3.14153 0.00000 0.00006 -0.00002 0.00005 3.14157 D28 1.04706 0.00000 -0.00001 0.00050 0.00050 1.04755 D29 -1.04737 0.00000 0.00000 0.00068 0.00068 -1.04670 D30 3.14142 0.00000 -0.00007 0.00089 0.00082 -3.14095 D31 3.14148 0.00000 0.00000 0.00030 0.00029 -3.14141 D32 1.04705 0.00000 0.00000 0.00047 0.00048 1.04753 D33 -1.04734 0.00000 -0.00007 0.00068 0.00061 -1.04672 D34 -1.04731 0.00000 -0.00003 0.00042 0.00039 -1.04692 D35 3.14144 0.00000 -0.00002 0.00060 0.00057 -3.14117 D36 1.04705 0.00000 -0.00009 0.00080 0.00071 1.04776 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001171 0.000006 NO RMS Displacement 0.000362 0.000004 NO Predicted change in Energy=-1.168553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410323 0.929556 -1.483048 2 1 0 0.049926 1.961678 -1.491024 3 1 0 1.503444 0.934171 -1.490066 4 1 0 0.050465 0.419601 -2.380684 5 6 0 0.410273 0.929368 1.482990 6 1 0 0.050137 1.961523 1.490116 7 1 0 0.049832 0.420464 2.380907 8 1 0 1.503474 0.933480 1.490543 9 6 0 -2.011567 0.073103 0.000095 10 1 0 -2.383758 -0.440733 -0.890088 11 1 0 -2.383916 -0.441055 0.890174 12 1 0 -2.384623 1.100789 0.000069 13 6 0 0.410306 -1.639276 -0.000059 14 1 0 1.503556 -1.647861 0.000467 15 1 0 0.049667 -2.161848 0.889958 16 1 0 0.050636 -2.162261 -0.890215 17 15 0 -0.195248 0.073201 -0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093263 0.000000 3 H 1.093154 1.780025 0.000000 4 H 1.093299 1.780308 1.780206 0.000000 5 C 2.966038 3.168639 3.167666 3.913732 0.000000 6 H 3.167711 2.981140 3.471173 4.166608 1.093203 7 H 3.913985 4.167396 4.166692 4.761591 1.093232 8 H 3.168160 3.472713 2.980609 4.166738 1.093234 9 C 2.966274 3.168581 3.913735 3.168619 2.966054 10 H 3.167994 3.472106 4.166615 2.981190 3.913475 11 H 3.913890 4.167351 4.761130 4.167188 3.168120 12 H 3.168703 2.981864 4.167173 3.472989 3.168577 13 C 2.966169 3.914041 3.168233 3.167939 2.966035 14 H 3.168447 4.167296 2.981372 3.472140 3.167846 15 H 3.913823 4.761569 4.166931 4.166650 3.168176 16 H 3.168621 4.167475 3.472516 2.981193 3.914027 17 P 1.816339 2.418512 2.417998 2.418134 1.816409 6 7 8 9 10 6 H 0.000000 7 H 1.779992 0.000000 8 H 1.780185 1.780171 0.000000 9 C 3.168109 3.168326 3.913719 0.000000 10 H 4.166539 4.166945 4.760928 1.093151 0.000000 11 H 3.472308 2.981212 4.166724 1.093272 1.780262 12 H 2.981469 3.472434 4.167349 1.093302 1.780076 13 C 3.913578 3.168827 3.167962 2.966093 3.167877 14 H 4.166429 3.472431 2.980545 3.913797 4.166708 15 H 4.166818 2.981822 3.472077 3.167892 3.471650 16 H 4.761467 4.167818 4.166817 3.168941 2.981599 17 P 2.418022 2.418683 2.418236 1.816319 2.417792 11 12 13 14 15 11 H 0.000000 12 H 1.780329 0.000000 13 C 3.167952 3.914023 0.000000 14 H 4.166581 4.761619 1.093285 0.000000 15 H 2.980512 4.166829 1.093284 1.780217 0.000000 16 H 3.472661 4.167804 1.093276 1.780140 1.780173 17 P 2.418136 2.418532 1.816390 2.418262 2.418201 16 17 16 H 0.000000 17 P 2.418675 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615879 0.027770 0.829142 2 1 0 2.049261 -0.975907 0.835251 3 1 0 2.293229 0.704752 0.302002 4 1 0 1.499555 0.371877 1.860337 5 6 0 0.207494 -0.572081 -1.711333 6 1 0 0.633888 -1.578675 -1.718293 7 1 0 -0.761030 -0.592333 -2.217998 8 1 0 0.877658 0.102383 -2.250907 9 6 0 -1.115268 -1.128323 0.884505 10 1 0 -1.245149 -0.790447 1.915984 11 1 0 -2.090694 -1.150409 0.391250 12 1 0 -0.696228 -2.138113 0.890726 13 6 0 -0.708145 1.672619 -0.002447 14 1 0 -0.042621 2.358149 -0.533859 15 1 0 -1.681658 1.664190 -0.499914 16 1 0 -0.836121 2.025194 1.024473 17 15 0 0.000010 -0.000038 0.000117 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092639 3.3090893 3.3089565 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6848177833 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.794682 -0.289481 0.405506 0.346764 Ang= -74.75 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012332 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061479 -0.000023246 -0.000004908 2 1 -0.000026976 0.000003824 0.000017250 3 1 0.000092572 -0.000009633 -0.000015889 4 1 0.000007906 0.000023276 -0.000012836 5 6 -0.000004835 -0.000009643 -0.000038448 6 1 -0.000003086 0.000068576 0.000007038 7 1 -0.000019703 -0.000051001 0.000003443 8 1 0.000036705 0.000007352 0.000008190 9 6 0.000033746 0.000035551 0.000016141 10 1 -0.000066456 -0.000054788 -0.000060882 11 1 -0.000017618 -0.000005006 0.000000431 12 1 0.000021951 -0.000003322 0.000014429 13 6 0.000009211 -0.000006277 0.000002046 14 1 0.000008714 0.000005075 0.000004457 15 1 0.000003612 -0.000007832 0.000008075 16 1 -0.000020667 0.000026781 -0.000013792 17 15 0.000006403 0.000000314 0.000065254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092572 RMS 0.000030274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097708 RMS 0.000024409 Search for a local minimum. Step number 45 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -2.22D-07 DEPred=-1.17D-08 R= 1.90D+01 Trust test= 1.90D+01 RLast= 2.70D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 ITU= -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00125 0.01218 0.01775 0.02367 0.03927 Eigenvalues --- 0.06284 0.07415 0.08049 0.08335 0.09037 Eigenvalues --- 0.09120 0.09427 0.09703 0.09875 0.10956 Eigenvalues --- 0.11632 0.12876 0.13125 0.14022 0.16113 Eigenvalues --- 0.16992 0.17689 0.17991 0.20941 0.23407 Eigenvalues --- 0.24933 0.27446 0.27536 0.28758 0.32479 Eigenvalues --- 0.36329 0.37150 0.37673 0.38010 0.38927 Eigenvalues --- 0.40769 0.44041 0.45301 0.50154 0.55293 Eigenvalues --- 0.58003 0.73720 0.91978 1.18846 1.65246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-9.81671213D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05953 0.29841 0.10178 0.16531 0.37496 Iteration 1 RMS(Cart)= 0.00039785 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00001 0.00005 0.00001 0.00006 2.06603 R2 2.06576 0.00009 0.00025 0.00003 0.00027 2.06603 R3 2.06604 0.00000 -0.00002 0.00003 0.00000 2.06604 R4 3.43238 0.00001 0.00010 -0.00005 0.00005 3.43244 R5 2.06585 0.00007 0.00016 0.00002 0.00017 2.06603 R6 2.06591 0.00003 0.00010 0.00005 0.00015 2.06606 R7 2.06591 0.00004 0.00010 0.00007 0.00017 2.06608 R8 3.43252 -0.00001 -0.00007 0.00001 -0.00006 3.43245 R9 2.06576 0.00010 0.00025 0.00001 0.00026 2.06602 R10 2.06598 0.00001 0.00004 0.00000 0.00004 2.06602 R11 2.06604 -0.00001 -0.00002 0.00003 0.00002 2.06606 R12 3.43235 0.00003 0.00011 -0.00001 0.00010 3.43244 R13 2.06601 0.00001 0.00002 0.00000 0.00001 2.06602 R14 2.06601 0.00001 0.00001 0.00000 0.00002 2.06603 R15 2.06599 0.00000 0.00002 0.00004 0.00007 2.06606 R16 3.43248 -0.00002 -0.00002 0.00002 0.00000 3.43247 A1 1.90245 0.00002 0.00013 -0.00005 0.00008 1.90254 A2 1.90271 0.00000 -0.00012 0.00000 -0.00012 1.90259 A3 1.91894 -0.00005 -0.00035 0.00001 -0.00034 1.91860 A4 1.90269 -0.00002 -0.00009 0.00003 -0.00006 1.90263 A5 1.91838 0.00002 0.00023 -0.00003 0.00020 1.91858 A6 1.91842 0.00004 0.00019 0.00004 0.00024 1.91866 A7 1.90238 0.00002 0.00023 -0.00002 0.00021 1.90259 A8 1.90268 -0.00002 -0.00007 0.00006 -0.00001 1.90267 A9 1.91828 0.00003 0.00030 -0.00008 0.00022 1.91850 A10 1.90262 0.00001 -0.00005 0.00000 -0.00005 1.90257 A11 1.91911 -0.00006 -0.00050 0.00003 -0.00047 1.91863 A12 1.91853 0.00002 0.00010 0.00000 0.00010 1.91863 A13 1.90282 -0.00003 -0.00021 0.00001 -0.00020 1.90262 A14 1.90249 0.00000 0.00010 -0.00004 0.00005 1.90254 A15 1.91814 0.00006 0.00039 0.00003 0.00042 1.91855 A16 1.90273 0.00000 -0.00014 0.00006 -0.00009 1.90265 A17 1.91847 0.00002 0.00016 -0.00003 0.00013 1.91860 A18 1.91896 -0.00004 -0.00029 -0.00003 -0.00032 1.91864 A19 1.90256 0.00000 0.00004 -0.00002 0.00002 1.90258 A20 1.90245 0.00002 0.00013 0.00002 0.00014 1.90259 A21 1.91854 0.00000 0.00007 -0.00002 0.00005 1.91859 A22 1.90250 0.00002 0.00008 0.00006 0.00014 1.90264 A23 1.91846 0.00002 0.00016 -0.00005 0.00011 1.91857 A24 1.91908 -0.00005 -0.00047 0.00001 -0.00046 1.91862 A25 1.91055 0.00000 0.00009 0.00001 0.00010 1.91064 A26 1.91084 0.00000 -0.00023 0.00005 -0.00019 1.91066 A27 1.91069 0.00000 -0.00005 0.00003 -0.00002 1.91067 A28 1.91058 0.00001 0.00008 -0.00007 0.00000 1.91058 A29 1.91051 0.00000 0.00013 -0.00002 0.00011 1.91062 A30 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91063 D1 -1.04760 0.00000 0.00029 0.00056 0.00085 -1.04675 D2 1.04681 0.00000 0.00029 0.00050 0.00080 1.04761 D3 3.14137 -0.00001 0.00010 0.00056 0.00066 -3.14115 D4 1.04669 0.00000 0.00038 0.00048 0.00086 1.04755 D5 3.14110 0.00000 0.00039 0.00043 0.00081 -3.14127 D6 -1.04753 0.00000 0.00019 0.00049 0.00068 -1.04685 D7 3.14095 0.00001 0.00054 0.00053 0.00106 -3.14117 D8 -1.04783 0.00001 0.00054 0.00047 0.00101 -1.04681 D9 1.04673 0.00001 0.00035 0.00053 0.00088 1.04761 D10 1.04690 0.00000 -0.00013 0.00003 -0.00011 1.04679 D11 -1.04767 0.00000 0.00005 0.00001 0.00006 -1.04761 D12 3.14123 0.00000 -0.00006 0.00005 0.00000 3.14123 D13 3.14114 0.00001 0.00002 -0.00002 0.00000 3.14114 D14 1.04657 0.00001 0.00020 -0.00004 0.00016 1.04673 D15 -1.04771 0.00000 0.00010 0.00000 0.00010 -1.04761 D16 -1.04735 -0.00001 -0.00029 0.00000 -0.00030 -1.04765 D17 3.14127 0.00000 -0.00011 -0.00002 -0.00013 3.14113 D18 1.04698 -0.00001 -0.00021 0.00002 -0.00020 1.04679 D19 1.04717 0.00000 -0.00005 0.00003 -0.00002 1.04715 D20 3.14156 0.00000 -0.00003 0.00002 -0.00001 3.14154 D21 -1.04742 0.00001 0.00016 -0.00004 0.00012 -1.04730 D22 3.14146 0.00001 0.00003 0.00004 0.00007 3.14154 D23 -1.04733 0.00000 0.00005 0.00003 0.00008 -1.04725 D24 1.04687 0.00001 0.00024 -0.00003 0.00021 1.04709 D25 -1.04702 -0.00001 -0.00023 0.00008 -0.00015 -1.04717 D26 1.04737 -0.00001 -0.00021 0.00007 -0.00014 1.04722 D27 3.14157 0.00000 -0.00002 0.00001 -0.00001 3.14157 D28 1.04755 0.00000 -0.00048 0.00014 -0.00034 1.04722 D29 -1.04670 0.00000 -0.00064 0.00013 -0.00051 -1.04721 D30 -3.14095 -0.00001 -0.00080 0.00022 -0.00058 -3.14153 D31 -3.14141 0.00000 -0.00029 0.00008 -0.00021 3.14157 D32 1.04753 0.00001 -0.00045 0.00007 -0.00038 1.04715 D33 -1.04672 0.00000 -0.00061 0.00016 -0.00045 -1.04718 D34 -1.04692 0.00000 -0.00039 0.00013 -0.00026 -1.04718 D35 -3.14117 0.00000 -0.00055 0.00012 -0.00043 3.14158 D36 1.04776 -0.00001 -0.00071 0.00021 -0.00050 1.04726 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.001278 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-1.337153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410329 0.929429 -1.483089 2 1 0 0.050278 1.961712 -1.490450 3 1 0 1.503592 0.933572 -1.490739 4 1 0 0.049789 0.420088 -2.380803 5 6 0 0.410171 0.929513 1.483045 6 1 0 0.050033 1.961765 1.490244 7 1 0 0.049489 0.420222 2.380743 8 1 0 1.503458 0.933602 1.490912 9 6 0 -2.011480 0.073003 -0.000057 10 1 0 -2.384005 -0.440927 -0.890214 11 1 0 -2.384077 -0.440978 0.890047 12 1 0 -2.384251 1.100802 -0.000109 13 6 0 0.410493 -1.639290 0.000099 14 1 0 1.503751 -1.647903 0.000181 15 1 0 0.050176 -2.161858 0.890260 16 1 0 0.050292 -2.162019 -0.890035 17 15 0 -0.195110 0.073166 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093298 1.780223 0.000000 4 H 1.093301 1.780261 1.780288 0.000000 5 C 2.966134 3.168064 3.168435 3.913913 0.000000 6 H 3.168002 2.980694 3.472214 4.166746 1.093295 7 H 3.913911 4.166813 4.167292 4.761546 1.093312 8 H 3.168537 3.472357 2.981651 4.167377 1.093323 9 C 2.966144 3.168492 3.913879 3.168162 2.966074 10 H 3.168230 3.472562 4.166928 2.981033 3.913807 11 H 3.913885 4.167226 4.761460 4.166966 3.168235 12 H 3.168324 2.981478 4.167166 3.472121 3.168261 13 C 2.966170 3.913912 3.168136 3.168571 2.966122 14 H 3.168328 4.166999 2.981083 3.472705 3.168261 15 H 3.913892 4.761471 4.166925 4.167289 3.168212 16 H 3.168342 4.167212 3.472119 2.981555 3.913898 17 P 1.816367 2.418296 2.418281 2.418344 1.816376 6 7 8 9 10 6 H 0.000000 7 H 1.780265 0.000000 8 H 1.780327 1.780277 0.000000 9 C 3.168320 3.168022 3.913874 0.000000 10 H 4.167019 4.166849 4.761456 1.093288 0.000000 11 H 3.472506 2.980953 4.166946 1.093293 1.780262 12 H 2.981299 3.471993 4.167179 1.093311 1.780229 13 C 3.913829 3.168498 3.168102 2.966126 3.168273 14 H 4.166927 3.472621 2.981014 3.913869 4.167043 15 H 4.167043 2.981389 3.471986 3.168233 3.472309 16 H 4.761441 4.167249 4.166950 3.168327 2.981269 17 P 2.418228 2.418343 2.418348 1.816371 2.418259 11 12 13 14 15 11 H 0.000000 12 H 1.780299 0.000000 13 C 3.168215 3.913911 0.000000 14 H 4.166982 4.761506 1.093292 0.000000 15 H 2.981111 4.167031 1.093294 1.780244 0.000000 16 H 3.472295 4.167130 1.093311 1.780265 1.780295 17 P 2.418299 2.418341 1.816387 2.418307 2.418290 16 17 16 H 0.000000 17 P 2.418342 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716725 0.590349 0.060160 2 1 0 2.404364 -0.249428 -0.071086 3 1 0 1.888332 1.318975 -0.736681 4 1 0 1.914091 1.064789 1.025179 5 6 0 -0.313983 -0.786072 -1.607066 6 1 0 0.363653 -1.632644 -1.746421 7 1 0 -1.345820 -1.144814 -1.651192 8 1 0 -0.153034 -0.064598 -2.412627 9 6 0 -0.271582 -1.208558 1.328458 10 1 0 -0.084455 -0.742916 2.299766 11 1 0 -1.303346 -1.568964 1.299126 12 1 0 0.405954 -2.057569 1.204137 13 6 0 -1.131197 1.404262 0.218442 14 1 0 -0.973984 2.136755 -0.577816 15 1 0 -2.167290 1.057023 0.183414 16 1 0 -0.948521 1.883240 1.184122 17 15 0 0.000018 0.000018 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090905 3.3090461 3.3089846 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808630503 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.964391 0.057417 -0.211910 -0.147470 Ang= 30.67 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012912 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006774 0.000006070 -0.000004552 2 1 -0.000002939 -0.000005919 -0.000000362 3 1 -0.000004419 -0.000002610 -0.000001379 4 1 0.000003532 0.000000141 0.000008693 5 6 0.000013254 0.000006152 0.000009891 6 1 0.000006045 -0.000000339 0.000005126 7 1 0.000002959 0.000004840 -0.000012120 8 1 -0.000021067 0.000005772 -0.000002146 9 6 -0.000001246 0.000006280 -0.000008977 10 1 -0.000001187 -0.000006553 0.000000523 11 1 -0.000004134 0.000003142 -0.000002578 12 1 0.000006960 -0.000011054 0.000004254 13 6 0.000004204 0.000000295 -0.000001487 14 1 -0.000001264 0.000001466 0.000000683 15 1 -0.000001822 0.000000736 -0.000003320 16 1 0.000005140 0.000002888 0.000011138 17 15 -0.000010791 -0.000011308 -0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021067 RMS 0.000006479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019896 RMS 0.000004558 Search for a local minimum. Step number 46 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -5.80D-07 DEPred=-1.34D-07 R= 4.34D+00 Trust test= 4.34D+00 RLast= 3.16D-03 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 ITU= 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.01390 0.02257 0.03013 0.04953 Eigenvalues --- 0.06931 0.07889 0.08177 0.08816 0.09133 Eigenvalues --- 0.09342 0.09653 0.10002 0.10193 0.11473 Eigenvalues --- 0.11716 0.13624 0.14116 0.15030 0.16930 Eigenvalues --- 0.17534 0.18101 0.20570 0.20954 0.23826 Eigenvalues --- 0.25377 0.28080 0.28534 0.30569 0.33608 Eigenvalues --- 0.37063 0.37543 0.37855 0.38039 0.39273 Eigenvalues --- 0.41176 0.44111 0.46460 0.50973 0.55381 Eigenvalues --- 0.57582 0.77811 0.94532 1.20946 1.66527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.63466743D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.43717 0.02971 0.20551 0.14257 0.18504 Iteration 1 RMS(Cart)= 0.00008377 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 -0.00001 0.00000 -0.00001 2.06602 R2 2.06603 0.00000 -0.00002 0.00000 -0.00001 2.06602 R3 2.06604 -0.00001 -0.00001 -0.00001 -0.00002 2.06602 R4 3.43244 0.00000 0.00002 0.00000 0.00002 3.43245 R5 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06606 -0.00001 -0.00003 0.00000 -0.00003 2.06603 R7 2.06608 -0.00002 -0.00004 -0.00001 -0.00005 2.06603 R8 3.43245 0.00001 -0.00001 0.00001 -0.00001 3.43245 R9 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06606 -0.00001 -0.00002 0.00000 -0.00002 2.06604 R12 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R14 2.06603 0.00000 0.00000 -0.00001 0.00000 2.06602 R15 2.06606 -0.00001 -0.00002 0.00000 -0.00003 2.06603 R16 3.43247 0.00000 -0.00001 0.00000 -0.00001 3.43246 A1 1.90254 0.00000 0.00003 0.00001 0.00004 1.90258 A2 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90260 A3 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A4 1.90263 0.00000 -0.00001 0.00001 -0.00001 1.90263 A5 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A6 1.91866 0.00000 -0.00002 -0.00001 -0.00003 1.91863 A7 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A8 1.90267 -0.00001 -0.00004 -0.00001 -0.00004 1.90263 A9 1.91850 0.00001 0.00005 0.00001 0.00006 1.91856 A10 1.90257 0.00000 0.00001 0.00000 0.00001 1.90258 A11 1.91863 -0.00001 -0.00003 0.00000 -0.00003 1.91860 A12 1.91863 0.00000 0.00001 0.00000 0.00000 1.91864 A13 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90254 0.00000 0.00002 0.00001 0.00003 1.90257 A15 1.91855 0.00000 -0.00001 0.00001 -0.00001 1.91855 A16 1.90265 0.00000 -0.00003 -0.00002 -0.00004 1.90260 A17 1.91860 0.00001 0.00001 0.00000 0.00001 1.91861 A18 1.91864 -0.00001 0.00001 0.00000 0.00001 1.91865 A19 1.90258 0.00000 0.00001 0.00001 0.00001 1.90260 A20 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A21 1.91859 0.00000 0.00002 -0.00001 0.00001 1.91860 A22 1.90264 0.00000 -0.00003 -0.00002 -0.00004 1.90260 A23 1.91857 0.00000 0.00003 -0.00001 0.00001 1.91858 A24 1.91862 0.00000 -0.00001 0.00002 0.00001 1.91863 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91066 0.00000 -0.00002 0.00000 -0.00002 1.91063 A27 1.91067 0.00000 -0.00002 0.00001 0.00000 1.91067 A28 1.91058 0.00000 0.00003 0.00000 0.00003 1.91061 A29 1.91062 0.00000 0.00001 0.00001 0.00002 1.91063 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 -1.04675 0.00000 -0.00029 0.00006 -0.00023 -1.04698 D2 1.04761 0.00000 -0.00026 0.00005 -0.00022 1.04739 D3 -3.14115 0.00000 -0.00029 0.00004 -0.00024 -3.14140 D4 1.04755 0.00000 -0.00024 0.00005 -0.00019 1.04737 D5 -3.14127 0.00000 -0.00022 0.00005 -0.00017 -3.14145 D6 -1.04685 0.00000 -0.00024 0.00004 -0.00020 -1.04705 D7 -3.14117 0.00000 -0.00027 0.00006 -0.00021 -3.14138 D8 -1.04681 0.00000 -0.00025 0.00005 -0.00020 -1.04701 D9 1.04761 0.00000 -0.00027 0.00005 -0.00022 1.04739 D10 1.04679 0.00000 -0.00002 0.00000 -0.00002 1.04677 D11 -1.04761 0.00000 -0.00001 0.00001 0.00000 -1.04761 D12 3.14123 0.00000 -0.00004 0.00001 -0.00002 3.14121 D13 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D14 1.04673 0.00000 0.00001 0.00001 0.00002 1.04676 D15 -1.04761 0.00000 -0.00002 0.00002 0.00000 -1.04761 D16 -1.04765 0.00000 -0.00001 0.00000 -0.00001 -1.04765 D17 3.14113 0.00000 0.00000 0.00001 0.00001 3.14115 D18 1.04679 0.00000 -0.00002 0.00001 -0.00001 1.04678 D19 1.04715 0.00000 -0.00002 0.00003 0.00001 1.04716 D20 3.14154 0.00000 -0.00002 0.00001 0.00000 3.14154 D21 -1.04730 0.00000 0.00001 0.00002 0.00003 -1.04727 D22 3.14154 0.00000 -0.00003 0.00003 0.00001 3.14154 D23 -1.04725 0.00000 -0.00002 0.00002 -0.00001 -1.04726 D24 1.04709 0.00000 0.00000 0.00002 0.00003 1.04712 D25 -1.04717 0.00000 -0.00005 0.00002 -0.00003 -1.04720 D26 1.04722 0.00000 -0.00004 0.00000 -0.00005 1.04718 D27 3.14157 0.00000 -0.00002 0.00001 -0.00001 3.14156 D28 1.04722 0.00000 -0.00008 0.00002 -0.00006 1.04716 D29 -1.04721 0.00000 -0.00007 0.00003 -0.00005 -1.04725 D30 -3.14153 0.00000 -0.00012 0.00003 -0.00009 3.14157 D31 3.14157 0.00000 -0.00005 0.00002 -0.00002 3.14154 D32 1.04715 0.00000 -0.00004 0.00003 -0.00001 1.04713 D33 -1.04718 0.00000 -0.00008 0.00003 -0.00006 -1.04723 D34 -1.04718 0.00000 -0.00007 0.00001 -0.00006 -1.04724 D35 3.14158 0.00000 -0.00006 0.00001 -0.00005 3.14153 D36 1.04726 0.00000 -0.00011 0.00001 -0.00009 1.04717 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-2.441394D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410332 0.929438 -1.483074 2 1 0 0.050088 1.961646 -1.490535 3 1 0 1.503589 0.933745 -1.490639 4 1 0 0.049949 0.419964 -2.380763 5 6 0 0.410199 0.929518 1.483049 6 1 0 0.050116 1.961781 1.490289 7 1 0 0.049517 0.420214 2.380721 8 1 0 1.503461 0.933597 1.490908 9 6 0 -2.011480 0.073016 -0.000075 10 1 0 -2.383984 -0.440919 -0.890238 11 1 0 -2.384110 -0.440955 0.890020 12 1 0 -2.384252 1.100804 -0.000101 13 6 0 0.410474 -1.639291 0.000092 14 1 0 1.503729 -1.647929 0.000103 15 1 0 0.050189 -2.161871 0.890257 16 1 0 0.050219 -2.162026 -0.889999 17 15 0 -0.195106 0.073167 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780237 0.000000 4 H 1.093291 1.780250 1.780269 0.000000 5 C 2.966123 3.168149 3.168334 3.913882 0.000000 6 H 3.168024 2.980824 3.472085 4.166803 1.093289 7 H 3.913873 4.166849 4.167189 4.761484 1.093296 8 H 3.168520 3.472488 2.981547 4.167295 1.093298 9 C 2.966128 3.168352 3.913866 3.168208 2.966105 10 H 3.168207 3.472374 4.166942 2.981076 3.913827 11 H 3.913879 4.167115 4.761463 4.166994 3.168287 12 H 3.168324 2.981351 4.167124 3.472237 3.168285 13 C 2.966167 3.913897 3.168231 3.168434 2.966132 14 H 3.168304 4.167026 2.981166 3.472489 3.168307 15 H 3.913897 4.761466 4.166998 4.167186 3.168232 16 H 3.168370 4.167171 3.472297 2.981450 3.913896 17 P 1.816376 2.418289 2.418289 2.418323 1.816372 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780274 1.780248 0.000000 9 C 3.168406 3.168034 3.913878 0.000000 10 H 4.167099 4.166851 4.761447 1.093288 0.000000 11 H 3.472595 2.980996 4.166973 1.093292 1.780257 12 H 2.981391 3.471995 4.167179 1.093301 1.780239 13 C 3.913855 3.168476 3.168107 2.966118 3.168245 14 H 4.166972 3.472649 2.981070 3.913866 4.167000 15 H 4.167079 2.981383 3.471989 3.168263 3.472324 16 H 4.761466 4.167202 4.166955 3.168277 2.981200 17 P 2.418264 2.418301 2.418330 1.816374 2.418257 11 12 13 14 15 11 H 0.000000 12 H 1.780263 0.000000 13 C 3.168229 3.913900 0.000000 14 H 4.167017 4.761505 1.093289 0.000000 15 H 2.981168 4.167048 1.093293 1.780249 0.000000 16 H 3.472248 4.167088 1.093297 1.780244 1.780256 17 P 2.418309 2.418346 1.816381 2.418308 2.418294 16 17 16 H 0.000000 17 P 2.418335 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441754 1.101860 -0.080657 2 1 0 2.352723 0.540544 0.143719 3 1 0 1.526233 1.532265 -1.082107 4 1 0 1.333663 1.910862 0.646748 5 6 0 0.192530 -1.338728 -1.212406 6 1 0 1.097368 -1.912100 -0.993792 7 1 0 -0.671607 -2.007123 -1.169846 8 1 0 0.270308 -0.920918 -2.219722 9 6 0 -0.128701 -0.707583 1.667915 10 1 0 -0.244853 0.092349 2.404051 11 1 0 -0.994712 -1.372467 1.724831 12 1 0 0.774253 -1.278068 1.901427 13 6 0 -1.505586 0.944436 -0.374847 14 1 0 -1.436004 1.373962 -1.377816 15 1 0 -2.378538 0.287866 -0.328383 16 1 0 -1.628859 1.752722 0.350945 17 15 0 0.000003 0.000013 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090836 3.3090252 3.3090165 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811866251 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.968751 0.183083 0.054900 -0.158079 Ang= 28.72 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011550 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000074 0.000001835 0.000017818 2 1 -0.000001398 0.000000079 0.000001336 3 1 -0.000001970 0.000000543 0.000002844 4 1 0.000003447 0.000000903 -0.000002525 5 6 0.000001633 0.000001830 0.000021960 6 1 -0.000000255 0.000002387 0.000004718 7 1 -0.000001022 -0.000000283 -0.000005441 8 1 -0.000002381 0.000005867 0.000002348 9 6 -0.000003530 0.000004758 -0.000003590 10 1 -0.000004321 -0.000004365 -0.000001155 11 1 0.000000439 0.000000293 -0.000000397 12 1 0.000007503 -0.000003760 0.000000283 13 6 0.000000333 0.000004069 0.000003804 14 1 0.000000256 0.000003011 0.000002846 15 1 -0.000000064 -0.000001022 -0.000002002 16 1 -0.000000270 0.000002774 0.000001765 17 15 0.000001674 -0.000018918 -0.000044611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044611 RMS 0.000008310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023203 RMS 0.000004360 Search for a local minimum. Step number 47 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 1.36D-06 DEPred=-2.44D-09 R=-5.58D+02 Trust test=-5.58D+02 RLast= 6.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 ITU= 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00855 0.02385 0.03729 0.04369 Eigenvalues --- 0.06487 0.07694 0.08463 0.08775 0.09132 Eigenvalues --- 0.09288 0.09628 0.10351 0.10795 0.11268 Eigenvalues --- 0.12299 0.14093 0.15185 0.16332 0.17441 Eigenvalues --- 0.18553 0.19241 0.21589 0.23361 0.25244 Eigenvalues --- 0.26097 0.28324 0.29469 0.32151 0.36045 Eigenvalues --- 0.37055 0.37647 0.37938 0.38109 0.40885 Eigenvalues --- 0.43365 0.46813 0.49124 0.54423 0.57493 Eigenvalues --- 0.58665 0.79227 0.95628 1.28891 1.75053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.57372179D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.07894 0.35368 0.04257 0.51057 0.17212 Iteration 1 RMS(Cart)= 0.00003086 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 -0.00001 -0.00001 2.06602 R2 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06601 R4 3.43245 -0.00001 0.00000 -0.00001 -0.00001 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 -0.00001 0.00000 0.00000 0.00000 2.06603 R7 2.06603 0.00000 0.00001 -0.00002 -0.00001 2.06602 R8 3.43245 0.00002 -0.00001 0.00002 0.00001 3.43245 R9 2.06602 0.00000 -0.00001 0.00001 0.00001 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06604 R12 3.43245 0.00000 0.00001 -0.00002 -0.00001 3.43244 R13 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06601 R14 2.06602 0.00000 0.00001 0.00000 0.00000 2.06603 R15 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06603 R16 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 A1 1.90258 0.00000 0.00000 0.00001 0.00001 1.90258 A2 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A3 1.91859 0.00000 0.00001 -0.00002 -0.00001 1.91858 A4 1.90263 0.00000 -0.00001 0.00002 0.00002 1.90264 A5 1.91858 0.00000 0.00000 -0.00003 -0.00003 1.91855 A6 1.91863 0.00000 0.00001 0.00000 0.00001 1.91863 A7 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A8 1.90263 -0.00001 0.00000 0.00001 0.00001 1.90264 A9 1.91856 0.00001 -0.00001 0.00003 0.00002 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91857 A12 1.91864 0.00000 0.00001 -0.00001 0.00000 1.91863 A13 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A14 1.90257 0.00000 -0.00001 0.00001 0.00000 1.90258 A15 1.91855 0.00001 -0.00001 0.00001 0.00000 1.91855 A16 1.90260 0.00000 0.00002 -0.00002 -0.00001 1.90260 A17 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91861 A18 1.91865 -0.00001 0.00000 0.00001 0.00001 1.91866 A19 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90259 A20 1.90258 0.00000 -0.00001 0.00002 0.00001 1.90259 A21 1.91860 0.00000 0.00001 -0.00002 -0.00001 1.91860 A22 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A23 1.91858 0.00000 0.00001 -0.00003 -0.00002 1.91856 A24 1.91863 0.00000 -0.00002 0.00004 0.00003 1.91866 A25 1.91063 0.00000 0.00002 -0.00003 -0.00001 1.91062 A26 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A27 1.91067 0.00000 -0.00002 0.00004 0.00002 1.91069 A28 1.91061 0.00000 -0.00001 0.00000 -0.00001 1.91061 A29 1.91063 0.00000 -0.00001 -0.00001 -0.00002 1.91061 A30 1.91062 0.00000 0.00001 -0.00002 0.00000 1.91062 D1 -1.04698 0.00000 -0.00009 0.00009 0.00000 -1.04698 D2 1.04739 0.00000 -0.00009 0.00009 0.00000 1.04739 D3 -3.14140 0.00000 -0.00008 0.00010 0.00003 -3.14137 D4 1.04737 0.00000 -0.00008 0.00007 -0.00001 1.04736 D5 -3.14145 0.00000 -0.00008 0.00007 -0.00001 -3.14146 D6 -1.04705 0.00000 -0.00007 0.00008 0.00001 -1.04704 D7 -3.14138 0.00000 -0.00009 0.00008 -0.00001 -3.14139 D8 -1.04701 0.00000 -0.00008 0.00007 -0.00001 -1.04702 D9 1.04739 0.00000 -0.00008 0.00009 0.00001 1.04740 D10 1.04677 0.00000 -0.00001 0.00005 0.00004 1.04681 D11 -1.04761 0.00000 -0.00001 0.00004 0.00002 -1.04759 D12 3.14121 0.00000 -0.00002 0.00006 0.00004 3.14125 D13 3.14114 0.00000 -0.00002 0.00005 0.00004 3.14117 D14 1.04676 0.00000 -0.00002 0.00004 0.00002 1.04678 D15 -1.04761 0.00000 -0.00003 0.00007 0.00004 -1.04757 D16 -1.04765 0.00000 -0.00001 0.00003 0.00002 -1.04764 D17 3.14115 0.00000 -0.00001 0.00002 0.00000 3.14115 D18 1.04678 0.00000 -0.00002 0.00004 0.00002 1.04680 D19 1.04716 0.00000 -0.00004 0.00006 0.00002 1.04718 D20 3.14154 0.00000 -0.00003 0.00004 0.00001 3.14155 D21 -1.04727 0.00000 -0.00003 0.00001 -0.00002 -1.04728 D22 3.14154 0.00001 -0.00004 0.00006 0.00002 3.14156 D23 -1.04726 0.00000 -0.00003 0.00004 0.00001 -1.04725 D24 1.04712 0.00000 -0.00003 0.00001 -0.00002 1.04710 D25 -1.04720 0.00000 -0.00003 0.00004 0.00001 -1.04719 D26 1.04718 0.00000 -0.00001 0.00002 0.00000 1.04718 D27 3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14153 D28 1.04716 0.00000 -0.00003 0.00007 0.00004 1.04720 D29 -1.04725 0.00000 -0.00004 0.00009 0.00006 -1.04720 D30 3.14157 0.00000 -0.00003 0.00011 0.00008 -3.14154 D31 3.14154 0.00000 -0.00002 0.00004 0.00002 3.14156 D32 1.04713 0.00000 -0.00003 0.00006 0.00003 1.04717 D33 -1.04723 0.00000 -0.00003 0.00008 0.00006 -1.04718 D34 -1.04724 0.00000 -0.00001 0.00003 0.00002 -1.04722 D35 3.14153 0.00000 -0.00002 0.00005 0.00003 3.14157 D36 1.04717 0.00000 -0.00002 0.00007 0.00005 1.04722 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.563006D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410332 0.929450 -1.483085 2 1 0 0.050096 1.961659 -1.490525 3 1 0 1.503590 0.933743 -1.490612 4 1 0 0.049959 0.419991 -2.380782 5 6 0 0.410206 0.929515 1.483023 6 1 0 0.050111 1.961774 1.490307 7 1 0 0.049540 0.420171 2.380675 8 1 0 1.503463 0.933601 1.490864 9 6 0 -2.011482 0.073015 -0.000072 10 1 0 -2.384002 -0.440929 -0.890226 11 1 0 -2.384092 -0.440955 0.890031 12 1 0 -2.384264 1.100800 -0.000090 13 6 0 0.410467 -1.639288 0.000096 14 1 0 1.503720 -1.647918 0.000168 15 1 0 0.050140 -2.161847 0.890259 16 1 0 0.050258 -2.162052 -0.889992 17 15 0 -0.195114 0.073169 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780240 0.000000 4 H 1.093287 1.780252 1.780276 0.000000 5 C 2.966108 3.168120 3.168282 3.913870 0.000000 6 H 3.168045 2.980831 3.472078 4.166824 1.093289 7 H 3.913844 4.166818 4.167119 4.761457 1.093294 8 H 3.168490 3.472443 2.981477 4.167267 1.093293 9 C 2.966141 3.168363 3.913859 3.168235 2.966098 10 H 3.168236 3.472408 4.166960 2.981125 3.913825 11 H 3.913885 4.167118 4.761442 4.167020 3.168269 12 H 3.168344 2.981373 4.167130 3.472268 3.168285 13 C 2.966183 3.913903 3.168220 3.168466 2.966112 14 H 3.168338 4.167041 2.981175 3.472549 3.168248 15 H 3.913901 4.761452 4.166982 4.167205 3.168207 16 H 3.168406 4.167209 3.472300 2.981510 3.913892 17 P 1.816370 2.418276 2.418260 2.418321 1.816375 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780274 1.780243 0.000000 9 C 3.168407 3.168010 3.913865 0.000000 10 H 4.167112 4.166823 4.761440 1.093291 0.000000 11 H 3.472575 2.980960 4.166952 1.093292 1.780258 12 H 2.981399 3.471988 4.167173 1.093302 1.780245 13 C 3.913851 3.168406 3.168089 2.966112 3.168248 14 H 4.166938 3.472527 2.981009 3.913855 4.167014 15 H 4.167050 2.981301 3.471984 3.168214 3.472280 16 H 4.761488 4.167151 4.166936 3.168320 2.981255 17 P 2.418284 2.418279 2.418327 1.816368 2.418255 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168209 3.913899 0.000000 14 H 4.166977 4.761499 1.093287 0.000000 15 H 2.981099 4.167002 1.093295 1.780247 0.000000 16 H 3.472279 4.167137 1.093294 1.780245 1.780252 17 P 2.418301 2.418348 1.816381 2.418301 2.418280 16 17 16 H 0.000000 17 P 2.418354 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537407 0.376448 0.891037 2 1 0 2.371520 -0.169340 0.441983 3 1 0 1.744697 1.448690 0.839884 4 1 0 1.442203 0.081699 1.939529 5 6 0 0.171870 0.493999 -1.739416 6 1 0 0.999274 -0.051076 -2.201558 7 1 0 -0.749851 0.270175 -2.283130 8 1 0 0.371904 1.566889 -1.804103 9 6 0 -0.332552 -1.783242 0.092923 10 1 0 -0.437348 -2.088783 1.137407 11 1 0 -1.257002 -2.018232 -0.441360 12 1 0 0.492006 -2.340231 -0.360040 13 6 0 -1.376729 0.912792 0.755433 14 1 0 -1.184165 1.987731 0.703477 15 1 0 -2.306419 0.691458 0.224414 16 1 0 -1.486963 0.620977 1.803281 17 15 0 0.000011 0.000004 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091151 3.3090319 3.3090056 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815328331 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.844543 -0.531881 0.011534 0.060962 Ang= -64.75 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010788 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006136 0.000001048 0.000006213 2 1 0.000000158 0.000002433 0.000002274 3 1 0.000002538 -0.000001587 -0.000001907 4 1 0.000000726 -0.000001179 -0.000002717 5 6 -0.000002914 -0.000006728 0.000006380 6 1 0.000001734 0.000002503 0.000003249 7 1 -0.000002100 -0.000002245 -0.000005271 8 1 0.000000554 0.000005865 -0.000004273 9 6 -0.000008661 0.000006113 -0.000007207 10 1 -0.000000133 -0.000002725 0.000002058 11 1 -0.000006390 -0.000001694 -0.000001778 12 1 0.000006322 -0.000005760 0.000000491 13 6 -0.000003981 -0.000002340 -0.000000987 14 1 0.000003433 0.000000126 -0.000000529 15 1 0.000001154 0.000000641 -0.000001242 16 1 -0.000002424 0.000004487 0.000000998 17 15 0.000003850 0.000001041 0.000004249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008661 RMS 0.000003731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008862 RMS 0.000002837 Search for a local minimum. Step number 48 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 7.62D-07 DEPred=-1.56D-09 R=-4.87D+02 Trust test=-4.87D+02 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 ITU= 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.01343 0.02426 0.03602 0.05097 Eigenvalues --- 0.05363 0.07710 0.08392 0.08564 0.09152 Eigenvalues --- 0.09346 0.09709 0.10224 0.10676 0.11268 Eigenvalues --- 0.12694 0.14737 0.15956 0.16891 0.17071 Eigenvalues --- 0.18335 0.18607 0.21363 0.22821 0.23867 Eigenvalues --- 0.26708 0.28575 0.31359 0.33933 0.35640 Eigenvalues --- 0.36984 0.37550 0.38081 0.39655 0.41195 Eigenvalues --- 0.43652 0.45450 0.49485 0.52672 0.56553 Eigenvalues --- 0.59408 0.74483 0.96359 1.22702 2.03603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.33016386D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89964 0.32208 -0.22636 -0.06521 0.06985 Iteration 1 RMS(Cart)= 0.00007465 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 0.00001 0.00000 0.00001 2.06604 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43244 0.00000 0.00001 -0.00001 0.00000 3.43244 R5 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R8 3.43245 0.00000 -0.00001 0.00001 0.00000 3.43245 R9 2.06602 0.00000 0.00002 0.00000 0.00002 2.06604 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R11 2.06604 -0.00001 -0.00001 -0.00001 -0.00001 2.06603 R12 3.43244 0.00001 0.00001 0.00000 0.00001 3.43245 R13 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06601 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90258 0.00000 0.00002 0.00000 0.00002 1.90261 A2 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A3 1.91858 0.00000 -0.00003 -0.00001 -0.00003 1.91855 A4 1.90264 0.00000 -0.00001 0.00002 0.00002 1.90266 A5 1.91855 0.00000 0.00002 -0.00004 -0.00002 1.91853 A6 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A7 1.90260 0.00000 0.00002 0.00000 0.00002 1.90262 A8 1.90264 0.00000 -0.00002 0.00000 -0.00001 1.90262 A9 1.91858 0.00001 0.00003 0.00003 0.00006 1.91864 A10 1.90258 0.00001 0.00000 0.00003 0.00003 1.90261 A11 1.91857 -0.00001 -0.00004 -0.00004 -0.00008 1.91849 A12 1.91863 0.00000 0.00001 -0.00003 -0.00002 1.91862 A13 1.90261 -0.00001 -0.00001 -0.00002 -0.00004 1.90257 A14 1.90258 0.00000 0.00001 0.00001 0.00002 1.90260 A15 1.91855 0.00000 0.00003 -0.00001 0.00002 1.91857 A16 1.90260 0.00000 -0.00002 0.00000 -0.00002 1.90258 A17 1.91861 0.00001 0.00001 0.00003 0.00004 1.91865 A18 1.91866 -0.00001 -0.00002 -0.00001 -0.00003 1.91863 A19 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A20 1.90259 0.00000 0.00000 0.00002 0.00002 1.90261 A21 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91860 A22 1.90259 0.00000 0.00000 0.00000 -0.00001 1.90259 A23 1.91856 0.00000 0.00002 -0.00003 -0.00002 1.91855 A24 1.91866 -0.00001 -0.00003 0.00003 0.00000 1.91866 A25 1.91062 0.00000 0.00000 -0.00003 -0.00002 1.91059 A26 1.91065 0.00000 -0.00002 0.00003 0.00001 1.91066 A27 1.91069 0.00000 -0.00001 0.00003 0.00002 1.91071 A28 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A29 1.91061 0.00000 0.00002 -0.00003 -0.00002 1.91060 A30 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 D1 -1.04698 0.00000 -0.00003 0.00019 0.00016 -1.04681 D2 1.04739 0.00000 -0.00003 0.00019 0.00016 1.04756 D3 -3.14137 0.00000 -0.00004 0.00023 0.00018 -3.14119 D4 1.04736 0.00000 -0.00001 0.00017 0.00016 1.04751 D5 -3.14146 0.00000 -0.00001 0.00017 0.00016 -3.14130 D6 -1.04704 0.00000 -0.00003 0.00021 0.00018 -1.04686 D7 -3.14139 0.00000 0.00000 0.00017 0.00017 -3.14122 D8 -1.04702 0.00000 0.00000 0.00017 0.00017 -1.04685 D9 1.04740 0.00000 -0.00002 0.00021 0.00019 1.04759 D10 1.04681 0.00000 -0.00002 0.00007 0.00005 1.04686 D11 -1.04759 0.00000 0.00000 0.00005 0.00005 -1.04754 D12 3.14125 0.00000 -0.00001 0.00006 0.00005 3.14130 D13 3.14117 0.00000 0.00000 0.00007 0.00006 3.14124 D14 1.04678 0.00000 0.00001 0.00005 0.00006 1.04684 D15 -1.04757 0.00000 0.00000 0.00007 0.00007 -1.04751 D16 -1.04764 0.00000 -0.00003 0.00006 0.00004 -1.04760 D17 3.14115 0.00000 -0.00001 0.00004 0.00003 3.14119 D18 1.04680 0.00000 -0.00002 0.00006 0.00004 1.04684 D19 1.04718 0.00000 0.00000 0.00007 0.00006 1.04724 D20 3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14159 D21 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04726 D22 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D23 -1.04725 0.00000 0.00000 0.00003 0.00003 -1.04722 D24 1.04710 0.00000 0.00002 0.00000 0.00002 1.04712 D25 -1.04719 0.00000 -0.00003 0.00006 0.00004 -1.04716 D26 1.04718 0.00000 -0.00003 0.00005 0.00002 1.04720 D27 3.14153 0.00000 0.00000 0.00001 0.00000 3.14153 D28 1.04720 0.00000 -0.00005 0.00006 0.00001 1.04721 D29 -1.04720 0.00000 -0.00006 0.00010 0.00004 -1.04716 D30 -3.14154 0.00000 -0.00008 0.00012 0.00003 -3.14151 D31 3.14156 0.00000 -0.00003 0.00002 0.00000 3.14156 D32 1.04717 0.00000 -0.00004 0.00006 0.00002 1.04719 D33 -1.04718 0.00000 -0.00006 0.00008 0.00002 -1.04716 D34 -1.04722 0.00000 -0.00004 0.00002 -0.00002 -1.04724 D35 3.14157 0.00000 -0.00005 0.00006 0.00001 3.14157 D36 1.04722 0.00000 -0.00007 0.00008 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.741390D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410335 0.929466 -1.483086 2 1 0 0.050215 1.961717 -1.490405 3 1 0 1.503600 0.933613 -1.490666 4 1 0 0.049835 0.420121 -2.380794 5 6 0 0.410208 0.929528 1.482996 6 1 0 0.050100 1.961785 1.490356 7 1 0 0.049565 0.420098 2.380602 8 1 0 1.503461 0.933640 1.490796 9 6 0 -2.011492 0.072994 -0.000092 10 1 0 -2.384025 -0.441000 -0.890223 11 1 0 -2.384142 -0.440938 0.890024 12 1 0 -2.384254 1.100779 -0.000139 13 6 0 0.410482 -1.639283 0.000121 14 1 0 1.503739 -1.647905 0.000231 15 1 0 0.050132 -2.161817 0.890289 16 1 0 0.050285 -2.162067 -0.889954 17 15 0 -0.195118 0.073167 -0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093299 1.780260 0.000000 4 H 1.093285 1.780256 1.780290 0.000000 5 C 2.966082 3.167984 3.168311 3.913852 0.000000 6 H 3.168092 2.980761 3.472218 4.166837 1.093292 7 H 3.913782 4.166687 4.167089 4.761395 1.093288 8 H 3.168424 3.472236 2.981462 4.167245 1.093289 9 C 2.966153 3.168429 3.913866 3.168171 2.966114 10 H 3.168298 3.472577 4.166980 2.981108 3.913854 11 H 3.913919 4.167167 4.761472 4.167003 3.168309 12 H 3.168313 2.981399 4.167136 3.472118 3.168285 13 C 2.966205 3.913906 3.168146 3.168590 2.966094 14 H 3.168375 4.167025 2.981109 3.472729 3.168211 15 H 3.913909 4.761432 4.166918 4.167300 3.168182 16 H 3.168442 4.167270 3.472207 2.981661 3.913873 17 P 1.816369 2.418253 2.418249 2.418323 1.816376 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780265 1.780251 0.000000 9 C 3.168458 3.167986 3.913867 0.000000 10 H 4.167193 4.166790 4.761453 1.093300 0.000000 11 H 3.472608 2.980961 4.166995 1.093298 1.780247 12 H 2.981440 3.471991 4.167151 1.093295 1.780263 13 C 3.913869 3.168281 3.168067 2.966117 3.168258 14 H 4.166942 3.472380 2.980966 3.913865 4.167041 15 H 4.167035 2.981161 3.471978 3.168194 3.472255 16 H 4.761517 4.167027 4.166905 3.168324 2.981264 17 P 2.418335 2.418215 2.418311 1.816373 2.418279 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168261 3.913884 0.000000 14 H 4.167027 4.761486 1.093291 0.000000 15 H 2.981127 4.166969 1.093295 1.780248 0.000000 16 H 3.472326 4.167124 1.093288 1.780259 1.780243 17 P 2.418340 2.418326 1.816380 2.418306 2.418267 16 17 16 H 0.000000 17 P 2.418349 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517100 0.016054 0.998721 2 1 0 2.309247 -0.532218 0.481824 3 1 0 1.844945 1.046222 1.161733 4 1 0 1.330794 -0.455918 1.967124 5 6 0 0.323585 0.785961 -1.605200 6 1 0 1.109834 0.241511 -2.134985 7 1 0 -0.585260 0.779962 -2.212854 8 1 0 0.645207 1.820119 -1.455676 9 6 0 -0.533773 -1.716172 -0.262777 10 1 0 -0.730694 -2.196618 0.699355 11 1 0 -1.447034 -1.734561 -0.863540 12 1 0 0.247862 -2.273608 -0.785850 13 6 0 -1.306903 0.914168 0.869226 14 1 0 -0.993226 1.948876 1.031314 15 1 0 -2.224031 0.909132 0.274125 16 1 0 -1.507844 0.447148 1.837107 17 15 0 0.000010 -0.000008 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091396 3.3090529 3.3089594 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815078109 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.993478 -0.095348 0.022777 0.058229 Ang= -13.09 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011339 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005239 -0.000002633 0.000009527 2 1 0.000000895 0.000000107 -0.000004522 3 1 -0.000003184 0.000000367 -0.000011452 4 1 0.000001460 -0.000001551 -0.000002565 5 6 -0.000003548 -0.000008273 0.000002306 6 1 0.000000606 -0.000000786 -0.000000714 7 1 0.000007694 0.000003623 0.000012257 8 1 -0.000000763 0.000002382 -0.000000448 9 6 -0.000004806 -0.000003450 -0.000000632 10 1 -0.000002584 0.000003307 0.000001791 11 1 0.000009435 0.000004107 -0.000001648 12 1 0.000001997 -0.000003960 -0.000001487 13 6 0.000001362 0.000003326 0.000003790 14 1 -0.000001008 0.000003536 -0.000000555 15 1 -0.000001089 -0.000000486 -0.000001849 16 1 -0.000001579 0.000000872 -0.000003041 17 15 -0.000010127 -0.000000488 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012257 RMS 0.000004348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019009 RMS 0.000004452 Search for a local minimum. Step number 49 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -5.50D-07 DEPred=-1.74D-09 R= 3.16D+02 Trust test= 3.16D+02 RLast= 5.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 ITU= 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00926 0.02605 0.03614 0.05156 Eigenvalues --- 0.06456 0.07696 0.08423 0.08968 0.09334 Eigenvalues --- 0.09351 0.09712 0.10162 0.10655 0.12344 Eigenvalues --- 0.13516 0.14347 0.15083 0.16179 0.17397 Eigenvalues --- 0.18590 0.19508 0.21690 0.23717 0.26077 Eigenvalues --- 0.26889 0.28395 0.29981 0.33042 0.35512 Eigenvalues --- 0.37197 0.37685 0.39076 0.39738 0.40766 Eigenvalues --- 0.43630 0.44016 0.48748 0.52515 0.57963 Eigenvalues --- 0.58715 0.75809 1.04350 1.26651 1.65733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.12782366D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.44063 0.36307 0.23722 -0.01623 -0.02469 Iteration 1 RMS(Cart)= 0.00003228 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 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43244 0.00001 0.00001 -0.00001 -0.00001 3.43243 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R7 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R8 3.43245 0.00001 0.00000 0.00001 0.00001 3.43246 R9 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R10 2.06603 -0.00001 -0.00001 0.00000 0.00000 2.06603 R11 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06603 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R15 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 R16 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 A1 1.90261 -0.00001 -0.00001 -0.00001 -0.00002 1.90259 A2 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A3 1.91855 0.00000 0.00001 0.00000 0.00001 1.91855 A4 1.90266 -0.00001 -0.00001 0.00000 -0.00001 1.90264 A5 1.91853 0.00001 0.00002 0.00000 0.00003 1.91856 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90262 -0.00001 -0.00001 0.00000 -0.00001 1.90261 A8 1.90262 0.00000 0.00000 -0.00001 0.00000 1.90262 A9 1.91864 0.00000 -0.00003 0.00001 -0.00002 1.91863 A10 1.90261 -0.00001 -0.00002 0.00001 -0.00001 1.90260 A11 1.91849 0.00002 0.00004 0.00002 0.00005 1.91854 A12 1.91862 0.00000 0.00001 -0.00003 -0.00001 1.91860 A13 1.90257 0.00000 0.00002 -0.00001 0.00001 1.90258 A14 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90260 A15 1.91857 0.00001 0.00000 0.00001 0.00001 1.91857 A16 1.90258 0.00000 0.00001 -0.00001 -0.00001 1.90257 A17 1.91865 -0.00001 -0.00002 0.00001 -0.00001 1.91864 A18 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90261 0.00000 -0.00001 0.00003 0.00002 1.90263 A21 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91857 A22 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90258 A23 1.91855 0.00000 0.00002 -0.00001 0.00001 1.91856 A24 1.91866 0.00000 -0.00002 0.00002 0.00000 1.91866 A25 1.91059 0.00001 0.00002 -0.00002 0.00000 1.91059 A26 1.91066 0.00000 -0.00001 0.00002 0.00001 1.91067 A27 1.91071 -0.00001 -0.00002 0.00001 -0.00001 1.91070 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91060 0.00000 0.00002 -0.00002 0.00000 1.91059 A30 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 D1 -1.04681 0.00000 -0.00008 0.00013 0.00006 -1.04676 D2 1.04756 0.00000 -0.00008 0.00014 0.00006 1.04762 D3 -3.14119 0.00000 -0.00010 0.00017 0.00007 -3.14112 D4 1.04751 0.00000 -0.00007 0.00013 0.00006 1.04757 D5 -3.14130 0.00000 -0.00007 0.00013 0.00006 -3.14124 D6 -1.04686 0.00000 -0.00009 0.00016 0.00007 -1.04679 D7 -3.14122 0.00000 -0.00007 0.00013 0.00006 -3.14116 D8 -1.04685 0.00000 -0.00008 0.00014 0.00006 -1.04679 D9 1.04759 0.00000 -0.00010 0.00016 0.00007 1.04766 D10 1.04686 0.00000 -0.00004 0.00005 0.00002 1.04687 D11 -1.04754 0.00000 -0.00003 0.00004 0.00001 -1.04753 D12 3.14130 0.00000 -0.00004 0.00004 0.00000 3.14130 D13 3.14124 0.00000 -0.00004 0.00007 0.00003 3.14127 D14 1.04684 0.00000 -0.00003 0.00005 0.00002 1.04686 D15 -1.04751 0.00000 -0.00004 0.00005 0.00001 -1.04750 D16 -1.04760 0.00001 -0.00003 0.00007 0.00004 -1.04756 D17 3.14119 0.00000 -0.00002 0.00005 0.00003 3.14122 D18 1.04684 0.00000 -0.00003 0.00005 0.00002 1.04686 D19 1.04724 0.00000 -0.00004 0.00004 0.00000 1.04724 D20 -3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14158 D21 -1.04726 0.00000 -0.00001 0.00002 0.00001 -1.04725 D22 -3.14157 0.00000 -0.00003 0.00004 0.00001 -3.14156 D23 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04720 D24 1.04712 0.00000 0.00000 0.00002 0.00002 1.04713 D25 -1.04716 0.00000 -0.00003 0.00003 0.00000 -1.04715 D26 1.04720 0.00000 -0.00002 0.00002 0.00001 1.04721 D27 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D28 1.04721 0.00000 -0.00002 0.00006 0.00003 1.04724 D29 -1.04716 0.00000 -0.00005 0.00009 0.00004 -1.04712 D30 -3.14151 0.00000 -0.00005 0.00009 0.00004 -3.14146 D31 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D32 1.04719 0.00000 -0.00003 0.00006 0.00003 1.04722 D33 -1.04716 0.00000 -0.00004 0.00007 0.00003 -1.04712 D34 -1.04724 0.00000 0.00000 0.00003 0.00003 -1.04721 D35 3.14157 0.00000 -0.00002 0.00006 0.00004 -3.14158 D36 1.04723 0.00000 -0.00003 0.00006 0.00004 1.04726 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.647049D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410341 0.929454 -1.483079 2 1 0 0.050278 1.961725 -1.490381 3 1 0 1.503607 0.933557 -1.490706 4 1 0 0.049796 0.420146 -2.380791 5 6 0 0.410197 0.929522 1.483002 6 1 0 0.050074 1.961772 1.490350 7 1 0 0.049594 0.420116 2.380641 8 1 0 1.503452 0.933655 1.490775 9 6 0 -2.011502 0.072992 -0.000092 10 1 0 -2.384043 -0.441007 -0.890218 11 1 0 -2.384141 -0.440927 0.890032 12 1 0 -2.384267 1.100775 -0.000144 13 6 0 0.410485 -1.639283 0.000116 14 1 0 1.503743 -1.647865 0.000270 15 1 0 0.050118 -2.161838 0.890261 16 1 0 0.050321 -2.162058 -0.889979 17 15 0 -0.195127 0.073163 -0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093300 1.780251 0.000000 4 H 1.093287 1.780252 1.780284 0.000000 5 C 2.966081 3.167963 3.168359 3.913854 0.000000 6 H 3.168084 2.980731 3.472273 4.166815 1.093290 7 H 3.913808 4.166697 4.167145 4.761432 1.093291 8 H 3.168394 3.472166 2.981481 4.167234 1.093291 9 C 2.966159 3.168471 3.913884 3.168152 2.966115 10 H 3.168317 3.472641 4.166993 2.981101 3.913859 11 H 3.913915 4.167193 4.761481 4.166987 3.168291 12 H 3.168325 2.981452 4.167170 3.472089 3.168293 13 C 2.966189 3.913897 3.168118 3.168606 2.966093 14 H 3.168348 4.166982 2.981066 3.472764 3.168164 15 H 3.913897 4.761431 4.166906 4.167304 3.168203 16 H 3.168411 4.167261 3.472138 2.981660 3.913875 17 P 1.816365 2.418255 2.418266 2.418322 1.816379 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780262 1.780249 0.000000 9 C 3.168439 3.168044 3.913864 0.000000 10 H 4.167178 4.166849 4.761453 1.093300 0.000000 11 H 3.472571 2.981002 4.166983 1.093295 1.780250 12 H 2.981427 3.472047 4.167149 1.093294 1.780259 13 C 3.913859 3.168321 3.168067 2.966126 3.168272 14 H 4.166890 3.472356 2.980915 3.913859 4.167056 15 H 4.167046 2.981228 3.472013 3.168196 3.472247 16 H 4.761506 4.167082 4.166896 3.168353 2.981299 17 P 2.418322 2.418261 2.418305 1.816375 2.418286 11 12 13 14 15 11 H 0.000000 12 H 1.780241 0.000000 13 C 3.168271 3.913892 0.000000 14 H 4.167015 4.761475 1.093291 0.000000 15 H 2.981132 4.166976 1.093291 1.780246 0.000000 16 H 3.472368 4.167146 1.093290 1.780273 1.780240 17 P 2.418332 2.418331 1.816379 2.418283 2.418272 16 17 16 H 0.000000 17 P 2.418350 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538942 -0.108402 0.958738 2 1 0 2.242564 -0.779759 0.459261 3 1 0 1.993377 0.882040 1.047160 4 1 0 1.328047 -0.494175 1.959727 5 6 0 0.364680 0.641148 -1.659833 6 1 0 1.062460 -0.026554 -2.172239 7 1 0 -0.557092 0.709146 -2.243784 8 1 0 0.813038 1.635463 -1.585022 9 6 0 -0.744509 -1.650967 -0.138733 10 1 0 -0.967178 -2.044171 0.856813 11 1 0 -1.671947 -1.594312 -0.714880 12 1 0 -0.052651 -2.330550 -0.643503 13 6 0 -1.159111 1.118236 0.839798 14 1 0 -0.718184 2.114843 0.927229 15 1 0 -2.088624 1.188913 0.268575 16 1 0 -1.383932 0.739199 1.840332 17 15 0 0.000008 -0.000011 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091236 3.3090582 3.3089648 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814453686 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.997559 0.031435 -0.014002 0.060763 Ang= 8.01 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011444 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001815 0.000001039 0.000008586 2 1 -0.000001222 0.000000272 -0.000002788 3 1 -0.000005871 0.000000803 -0.000007890 4 1 -0.000000241 -0.000002773 0.000002066 5 6 0.000002191 -0.000008797 0.000002625 6 1 0.000000558 0.000000443 0.000001913 7 1 0.000002725 0.000004052 0.000006201 8 1 -0.000001935 0.000000236 0.000000796 9 6 -0.000008463 -0.000002339 -0.000005286 10 1 -0.000007570 -0.000001922 0.000005533 11 1 0.000009743 0.000001805 -0.000000796 12 1 0.000003766 0.000000235 -0.000002103 13 6 -0.000002059 0.000003750 0.000001867 14 1 0.000000329 -0.000002649 -0.000002749 15 1 0.000001457 -0.000000883 0.000002146 16 1 0.000001132 0.000003238 -0.000002300 17 15 0.000003645 0.000003488 -0.000007822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009743 RMS 0.000004006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014060 RMS 0.000003805 Search for a local minimum. Step number 50 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.06D-07 DEPred=-1.65D-09 R= 6.43D+01 Trust test= 6.43D+01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 ITU= -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.01257 0.02554 0.03416 0.05069 Eigenvalues --- 0.06209 0.07706 0.08436 0.08909 0.09429 Eigenvalues --- 0.09553 0.09905 0.10220 0.11022 0.12229 Eigenvalues --- 0.13583 0.14939 0.15430 0.16138 0.17141 Eigenvalues --- 0.18265 0.19644 0.20688 0.22774 0.23542 Eigenvalues --- 0.26406 0.28402 0.31504 0.32888 0.36936 Eigenvalues --- 0.37392 0.37828 0.38696 0.39688 0.40944 Eigenvalues --- 0.43050 0.44052 0.48131 0.55675 0.58379 Eigenvalues --- 0.63666 0.86488 1.00572 1.32031 1.57608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.06889459D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68634 -0.20841 0.31926 0.11905 0.08376 Iteration 1 RMS(Cart)= 0.00003184 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 2.06604 0.00000 -0.00001 0.00001 0.00000 2.06604 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43243 0.00000 0.00000 -0.00002 -0.00001 3.43242 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43246 0.00001 0.00000 0.00001 0.00000 3.43246 R9 2.06604 0.00000 -0.00001 0.00001 0.00000 2.06604 R10 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06602 R11 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00003 0.00002 3.43247 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 -0.00001 1.90260 A3 1.91855 0.00000 0.00002 -0.00002 0.00000 1.91855 A4 1.90264 0.00000 -0.00001 -0.00002 -0.00003 1.90262 A5 1.91856 0.00001 0.00001 0.00005 0.00005 1.91861 A6 1.91864 -0.00001 0.00000 -0.00002 -0.00002 1.91862 A7 1.90261 -0.00001 -0.00001 -0.00001 -0.00002 1.90260 A8 1.90262 0.00000 0.00001 -0.00004 -0.00003 1.90259 A9 1.91863 0.00000 -0.00004 0.00003 -0.00001 1.91862 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91854 0.00001 0.00003 0.00001 0.00004 1.91858 A12 1.91860 0.00000 0.00001 0.00000 0.00002 1.91862 A13 1.90258 0.00000 0.00002 -0.00002 0.00000 1.90258 A14 1.90260 0.00000 -0.00001 0.00003 0.00002 1.90261 A15 1.91857 0.00001 -0.00001 0.00005 0.00004 1.91861 A16 1.90257 0.00001 0.00002 -0.00003 -0.00001 1.90256 A17 1.91864 -0.00001 -0.00002 -0.00001 -0.00003 1.91861 A18 1.91864 -0.00001 0.00001 -0.00002 -0.00001 1.91862 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90263 0.00000 -0.00002 0.00003 0.00001 1.90264 A21 1.91857 0.00000 0.00001 -0.00002 -0.00001 1.91856 A22 1.90258 0.00000 0.00001 -0.00001 -0.00001 1.90258 A23 1.91856 0.00000 0.00001 0.00001 0.00002 1.91858 A24 1.91866 0.00000 -0.00001 -0.00001 -0.00002 1.91864 A25 1.91059 0.00001 0.00002 0.00001 0.00003 1.91062 A26 1.91067 0.00000 -0.00001 0.00000 -0.00001 1.91066 A27 1.91070 0.00000 -0.00001 0.00000 -0.00001 1.91068 A28 1.91062 0.00000 -0.00001 -0.00001 -0.00002 1.91060 A29 1.91059 0.00000 0.00001 0.00000 0.00001 1.91061 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04676 0.00000 -0.00008 0.00008 0.00000 -1.04676 D2 1.04762 0.00000 -0.00009 0.00007 -0.00001 1.04760 D3 -3.14112 0.00000 -0.00010 0.00007 -0.00003 -3.14115 D4 1.04757 0.00000 -0.00008 0.00011 0.00003 1.04760 D5 -3.14124 0.00000 -0.00008 0.00011 0.00002 -3.14122 D6 -1.04679 0.00000 -0.00010 0.00011 0.00001 -1.04679 D7 -3.14116 0.00000 -0.00009 0.00011 0.00002 -3.14114 D8 -1.04679 0.00000 -0.00009 0.00010 0.00001 -1.04678 D9 1.04766 0.00000 -0.00010 0.00010 -0.00001 1.04765 D10 1.04687 0.00000 -0.00004 0.00001 -0.00002 1.04685 D11 -1.04753 0.00000 -0.00003 0.00002 -0.00001 -1.04755 D12 3.14130 0.00000 -0.00003 0.00002 -0.00001 3.14129 D13 3.14127 0.00000 -0.00005 0.00003 -0.00002 3.14125 D14 1.04686 0.00000 -0.00004 0.00003 -0.00001 1.04685 D15 -1.04750 0.00000 -0.00005 0.00004 -0.00001 -1.04751 D16 -1.04756 0.00000 -0.00003 0.00004 0.00001 -1.04755 D17 3.14122 0.00000 -0.00003 0.00004 0.00001 3.14123 D18 1.04686 0.00000 -0.00003 0.00005 0.00002 1.04688 D19 1.04724 0.00000 -0.00004 0.00004 0.00001 1.04725 D20 -3.14158 0.00001 -0.00003 0.00005 0.00002 -3.14156 D21 -1.04725 0.00000 -0.00002 0.00005 0.00003 -1.04722 D22 -3.14156 0.00000 -0.00004 0.00004 0.00001 -3.14155 D23 -1.04720 0.00001 -0.00002 0.00005 0.00003 -1.04718 D24 1.04713 0.00000 -0.00001 0.00005 0.00003 1.04716 D25 -1.04715 0.00000 -0.00002 -0.00001 -0.00003 -1.04718 D26 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D27 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14154 D28 1.04724 0.00000 -0.00002 0.00003 0.00001 1.04725 D29 -1.04712 0.00000 -0.00004 0.00002 -0.00003 -1.04714 D30 -3.14146 0.00000 -0.00004 0.00003 -0.00001 -3.14148 D31 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D32 1.04722 0.00000 -0.00003 0.00002 -0.00001 1.04721 D33 -1.04712 0.00000 -0.00003 0.00003 0.00000 -1.04712 D34 -1.04721 0.00000 0.00000 0.00001 0.00002 -1.04720 D35 -3.14158 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D36 1.04726 0.00000 -0.00002 0.00001 -0.00001 1.04726 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.061231D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410351 0.929438 -1.483079 2 1 0 0.050276 1.961704 -1.490397 3 1 0 1.503618 0.933551 -1.490772 4 1 0 0.049784 0.420108 -2.380773 5 6 0 0.410179 0.929518 1.483027 6 1 0 0.050060 1.961768 1.490360 7 1 0 0.049568 0.420141 2.380681 8 1 0 1.503434 0.933677 1.490833 9 6 0 -2.011496 0.073000 -0.000101 10 1 0 -2.384069 -0.441006 -0.890208 11 1 0 -2.384112 -0.440905 0.890037 12 1 0 -2.384245 1.100787 -0.000136 13 6 0 0.410493 -1.639284 0.000104 14 1 0 1.503749 -1.647862 0.000252 15 1 0 0.050129 -2.161869 0.890230 16 1 0 0.050319 -2.162031 -0.890006 17 15 0 -0.195110 0.073165 -0.000052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093303 1.780254 0.000000 4 H 1.093289 1.780250 1.780270 0.000000 5 C 2.966106 3.167995 3.168455 3.913864 0.000000 6 H 3.168100 2.980758 3.472350 4.166820 1.093289 7 H 3.913846 4.166734 4.167254 4.761455 1.093292 8 H 3.168438 3.472210 2.981605 4.167276 1.093291 9 C 2.966151 3.168453 3.913909 3.168116 2.966108 10 H 3.168343 3.472648 4.167038 2.981098 3.913873 11 H 3.913891 4.167163 4.761495 4.166941 3.168242 12 H 3.168319 2.981434 4.167187 3.472068 3.168266 13 C 2.966170 3.913882 3.168141 3.168562 2.966109 14 H 3.168322 4.166965 2.981082 3.472722 3.168187 15 H 3.913890 4.761433 4.166945 4.167262 3.168236 16 H 3.168365 4.167213 3.472121 2.981582 3.913880 17 P 1.816358 2.418249 2.418303 2.418301 1.816380 6 7 8 9 10 6 H 0.000000 7 H 1.780249 0.000000 8 H 1.780243 1.780246 0.000000 9 C 3.168428 3.168061 3.913870 0.000000 10 H 4.167183 4.166879 4.761490 1.093300 0.000000 11 H 3.472524 2.980976 4.166947 1.093292 1.780245 12 H 2.981394 3.472033 4.167128 1.093293 1.780268 13 C 3.913867 3.168382 3.168111 2.966133 3.168297 14 H 4.166902 3.472423 2.980969 3.913862 4.167080 15 H 4.167078 2.981311 3.472064 3.168221 3.472269 16 H 4.761498 4.167134 4.166935 3.168339 2.981304 17 P 2.418318 2.418294 2.418319 1.816386 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780231 0.000000 13 C 3.168267 3.913893 0.000000 14 H 4.167005 4.761468 1.093289 0.000000 15 H 2.981148 4.166996 1.093290 1.780246 0.000000 16 H 3.472360 4.167128 1.093291 1.780278 1.780237 17 P 2.418317 2.418330 1.816380 2.418275 2.418289 16 17 16 H 0.000000 17 P 2.418337 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602944 0.104578 0.847873 2 1 0 2.302916 -0.612796 0.411185 3 1 0 2.014457 1.112131 0.743933 4 1 0 1.478017 -0.121268 1.910261 5 6 0 0.221931 0.376445 -1.763003 6 1 0 0.915052 -0.339619 -2.212576 7 1 0 -0.738963 0.315251 -2.280909 8 1 0 0.626259 1.385392 -1.880606 9 6 0 -0.672347 -1.677632 0.180918 10 1 0 -0.809011 -1.912131 1.239992 11 1 0 -1.637825 -1.748921 -0.327076 12 1 0 0.015942 -2.404377 -0.258841 13 6 0 -1.152543 1.196608 0.734188 14 1 0 -0.754889 2.209592 0.629235 15 1 0 -2.120458 1.139864 0.229012 16 1 0 -1.291642 0.976814 1.796086 17 15 0 0.000015 0.000005 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090850 3.3090421 3.3089926 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811417785 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.995896 0.080636 -0.035243 -0.021141 Ang= 10.39 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009913 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002286 -0.000001136 0.000007248 2 1 0.000000592 0.000002301 -0.000002891 3 1 -0.000005995 0.000001204 -0.000002843 4 1 -0.000003817 -0.000003081 0.000003650 5 6 0.000003208 -0.000003996 0.000004896 6 1 -0.000001375 0.000001970 0.000000023 7 1 -0.000000046 0.000000582 0.000001426 8 1 0.000001153 -0.000000181 0.000000039 9 6 -0.000006775 -0.000001528 0.000000027 10 1 -0.000003370 0.000002103 0.000001703 11 1 0.000006251 -0.000002000 0.000000807 12 1 0.000001635 -0.000001077 -0.000002753 13 6 -0.000002049 0.000003078 0.000001518 14 1 -0.000000091 -0.000002498 -0.000003819 15 1 0.000000438 -0.000001524 0.000000948 16 1 0.000001447 0.000002203 -0.000001370 17 15 0.000006506 0.000003580 -0.000008608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008608 RMS 0.000003181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010320 RMS 0.000002667 Search for a local minimum. Step number 51 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 1.53D-06 DEPred=-2.06D-09 R=-7.43D+02 Trust test=-7.43D+02 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 ITU= 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 ITU= 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.01220 0.02605 0.04043 0.04509 Eigenvalues --- 0.06301 0.07401 0.07721 0.09307 0.09408 Eigenvalues --- 0.09653 0.09959 0.10005 0.10719 0.12299 Eigenvalues --- 0.13284 0.14598 0.15261 0.16223 0.17847 Eigenvalues --- 0.18062 0.19785 0.21556 0.22914 0.24267 Eigenvalues --- 0.27218 0.28929 0.31638 0.34108 0.36406 Eigenvalues --- 0.37561 0.37772 0.38625 0.40147 0.41752 Eigenvalues --- 0.43816 0.44903 0.48761 0.58343 0.58882 Eigenvalues --- 0.65685 0.83700 1.03328 1.33154 1.60892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.36076494D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34439 -0.65740 -0.07335 0.18761 0.19875 Iteration 1 RMS(Cart)= 0.00007303 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 2.06604 -0.00001 0.00000 0.00000 -0.00001 2.06604 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43242 -0.00001 0.00000 -0.00004 -0.00004 3.43238 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R6 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43246 0.00001 0.00000 0.00001 0.00001 3.43247 R9 2.06604 0.00000 -0.00001 0.00001 0.00000 2.06604 R10 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R12 3.43247 0.00000 0.00000 0.00002 0.00003 3.43250 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 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00001 3.43247 A1 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A2 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A3 1.91855 0.00001 0.00001 0.00002 0.00003 1.91858 A4 1.90262 0.00000 -0.00001 0.00000 -0.00002 1.90260 A5 1.91861 0.00000 0.00002 0.00002 0.00005 1.91866 A6 1.91862 -0.00001 -0.00001 -0.00005 -0.00006 1.91856 A7 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90258 A8 1.90259 0.00000 0.00000 -0.00002 -0.00003 1.90256 A9 1.91862 0.00000 -0.00003 0.00001 -0.00001 1.91860 A10 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A11 1.91858 0.00000 0.00003 -0.00001 0.00002 1.91860 A12 1.91862 0.00000 0.00002 0.00001 0.00003 1.91865 A13 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A14 1.90261 0.00000 0.00000 0.00001 0.00000 1.90262 A15 1.91861 0.00001 0.00000 0.00004 0.00004 1.91865 A16 1.90256 0.00001 0.00001 0.00001 0.00001 1.90258 A17 1.91861 -0.00001 -0.00002 -0.00002 -0.00004 1.91856 A18 1.91862 0.00000 0.00000 -0.00002 -0.00002 1.91860 A19 1.90259 0.00000 0.00000 0.00000 0.00001 1.90260 A20 1.90264 0.00000 -0.00001 0.00001 0.00000 1.90264 A21 1.91856 0.00000 0.00001 -0.00001 0.00000 1.91856 A22 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A23 1.91858 0.00000 0.00001 -0.00001 0.00001 1.91859 A24 1.91864 0.00000 -0.00001 0.00000 -0.00001 1.91863 A25 1.91062 0.00000 0.00002 0.00002 0.00004 1.91066 A26 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A27 1.91068 0.00000 -0.00001 0.00000 -0.00002 1.91067 A28 1.91060 0.00000 -0.00001 -0.00003 -0.00003 1.91057 A29 1.91061 0.00000 0.00002 -0.00001 0.00001 1.91061 A30 1.91063 0.00000 0.00000 0.00002 0.00001 1.91064 D1 -1.04676 0.00000 -0.00008 0.00022 0.00014 -1.04662 D2 1.04760 0.00000 -0.00009 0.00020 0.00012 1.04772 D3 -3.14115 0.00000 -0.00011 0.00023 0.00012 -3.14103 D4 1.04760 0.00000 -0.00006 0.00026 0.00020 1.04780 D5 -3.14122 0.00000 -0.00007 0.00024 0.00017 -3.14104 D6 -1.04679 0.00000 -0.00009 0.00027 0.00018 -1.04661 D7 -3.14114 0.00000 -0.00007 0.00024 0.00017 -3.14098 D8 -1.04678 0.00000 -0.00008 0.00022 0.00015 -1.04663 D9 1.04765 0.00000 -0.00010 0.00025 0.00015 1.04780 D10 1.04685 0.00000 -0.00004 0.00002 -0.00002 1.04684 D11 -1.04755 0.00000 -0.00003 0.00002 -0.00001 -1.04756 D12 3.14129 0.00000 -0.00003 0.00002 -0.00001 3.14128 D13 3.14125 0.00000 -0.00005 0.00002 -0.00003 3.14122 D14 1.04685 0.00000 -0.00004 0.00002 -0.00002 1.04682 D15 -1.04751 0.00000 -0.00004 0.00002 -0.00002 -1.04753 D16 -1.04755 0.00000 -0.00003 0.00004 0.00001 -1.04754 D17 3.14123 0.00000 -0.00002 0.00004 0.00002 3.14125 D18 1.04688 0.00000 -0.00002 0.00004 0.00002 1.04690 D19 1.04725 0.00000 -0.00003 0.00003 0.00000 1.04725 D20 -3.14156 0.00000 -0.00001 0.00004 0.00002 -3.14153 D21 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D22 -3.14155 0.00000 -0.00002 0.00003 0.00001 -3.14155 D23 -1.04718 0.00000 -0.00001 0.00004 0.00003 -1.04715 D24 1.04716 0.00000 0.00000 0.00002 0.00002 1.04719 D25 -1.04718 0.00000 -0.00003 0.00001 -0.00002 -1.04720 D26 1.04720 0.00000 -0.00001 0.00002 0.00000 1.04720 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D28 1.04725 0.00000 -0.00002 0.00006 0.00004 1.04729 D29 -1.04714 0.00000 -0.00005 0.00004 -0.00001 -1.04715 D30 -3.14148 0.00000 -0.00005 0.00007 0.00002 -3.14145 D31 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14153 D32 1.04721 0.00000 -0.00003 0.00003 0.00000 1.04721 D33 -1.04712 0.00000 -0.00003 0.00006 0.00003 -1.04709 D34 -1.04720 0.00000 0.00000 0.00004 0.00004 -1.04715 D35 -3.14159 0.00000 -0.00003 0.00003 0.00000 -3.14159 D36 1.04726 0.00000 -0.00002 0.00006 0.00003 1.04729 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.968423D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410354 0.929418 -1.483081 2 1 0 0.050391 1.961724 -1.490372 3 1 0 1.503618 0.933403 -1.490917 4 1 0 0.049626 0.420118 -2.380733 5 6 0 0.410143 0.929513 1.483056 6 1 0 0.050009 1.961762 1.490374 7 1 0 0.049503 0.420148 2.380702 8 1 0 1.503400 0.933720 1.490917 9 6 0 -2.011489 0.073012 -0.000108 10 1 0 -2.384104 -0.440993 -0.890199 11 1 0 -2.384063 -0.440884 0.890050 12 1 0 -2.384212 1.100805 -0.000135 13 6 0 0.410530 -1.639278 0.000088 14 1 0 1.503784 -1.647843 0.000262 15 1 0 0.050144 -2.161888 0.890194 16 1 0 0.050384 -2.162004 -0.890043 17 15 0 -0.195089 0.073169 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093300 1.780257 0.000000 4 H 1.093294 1.780251 1.780261 0.000000 5 C 2.966137 3.167989 3.168631 3.913863 0.000000 6 H 3.168125 2.980746 3.472550 4.166790 1.093293 7 H 3.913871 4.166734 4.167412 4.761436 1.093290 8 H 3.168506 3.472191 2.981835 4.167364 1.093293 9 C 2.966136 3.168512 3.913919 3.167973 2.966087 10 H 3.168364 3.472755 4.167039 2.980981 3.913878 11 H 3.913853 4.167193 4.761485 4.166796 3.168159 12 H 3.168296 2.981489 4.167215 3.471908 3.168219 13 C 2.966140 3.913871 3.168063 3.168544 2.966122 14 H 3.168307 4.166931 2.981014 3.472777 3.168201 15 H 3.913867 4.761436 4.166906 4.167220 3.168256 16 H 3.168306 4.167197 3.471957 2.981529 3.913886 17 P 1.816338 2.418252 2.418321 2.418239 1.816385 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780229 1.780250 0.000000 9 C 3.168389 3.168035 3.913875 0.000000 10 H 4.167165 4.166869 4.761537 1.093299 0.000000 11 H 3.472435 2.980883 4.166886 1.093289 1.780248 12 H 2.981324 3.471980 4.167094 1.093289 1.780268 13 C 3.913875 3.168422 3.168162 2.966161 3.168355 14 H 4.166911 3.472465 2.981027 3.913883 4.167142 15 H 4.167099 2.981363 3.472119 3.168240 3.472296 16 H 4.761495 4.167167 4.166982 3.168375 2.981377 17 P 2.418314 2.418312 2.418349 1.816400 2.418367 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168269 3.913902 0.000000 14 H 4.166992 4.761468 1.093288 0.000000 15 H 2.981144 4.167006 1.093292 1.780250 0.000000 16 H 3.472393 4.167147 1.093290 1.780274 1.780237 17 P 2.418294 2.418325 1.816383 2.418274 2.418298 16 17 16 H 0.000000 17 P 2.418332 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893699 -1.548409 -0.320862 2 1 0 0.195769 -2.317565 -0.662293 3 1 0 1.652104 -1.388114 -1.091856 4 1 0 1.383222 -1.892555 0.594137 5 6 0 -0.808911 0.559796 -1.526913 6 1 0 -1.515319 -0.198963 -1.874131 7 1 0 -1.349714 1.491791 -1.341977 8 1 0 -0.059618 0.731095 -2.304414 9 6 0 -1.255349 -0.280071 1.282533 10 1 0 -0.776316 -0.617446 2.205576 11 1 0 -1.798114 0.647869 1.481567 12 1 0 -1.964286 -1.042934 0.949773 13 6 0 1.170529 1.268711 0.565248 14 1 0 1.929841 1.443311 -0.201720 15 1 0 0.640047 2.204475 0.760751 16 1 0 1.662034 0.939215 1.484561 17 15 0 0.000036 -0.000023 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090730 3.3090503 3.3089881 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810498547 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.763261 0.049487 -0.385927 0.515794 Ang= 80.49 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012675 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010109 0.000004568 -0.000013128 2 1 -0.000002366 -0.000000135 -0.000001650 3 1 -0.000004708 0.000000133 0.000001779 4 1 0.000005705 -0.000000720 -0.000001603 5 6 0.000006848 -0.000000844 -0.000002457 6 1 -0.000003140 -0.000001198 -0.000001081 7 1 -0.000001344 -0.000000723 0.000000487 8 1 -0.000001829 -0.000003854 -0.000003229 9 6 -0.000003847 0.000005344 -0.000004998 10 1 0.000000837 0.000003331 0.000005881 11 1 -0.000005768 0.000001417 0.000002905 12 1 0.000004268 0.000001851 -0.000002283 13 6 -0.000016931 0.000005388 -0.000000061 14 1 0.000004183 -0.000007004 -0.000002967 15 1 -0.000002514 0.000007660 0.000000136 16 1 0.000000800 0.000004006 -0.000002223 17 15 0.000009696 -0.000019220 0.000024491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024491 RMS 0.000006550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016649 RMS 0.000003938 Search for a local minimum. Step number 52 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -2.76D-06 DEPred=-1.97D-09 R= 1.40D+03 TightC=F SS= 1.41D+00 RLast= 5.03D-04 DXNew= 8.4090D-02 1.5080D-03 Trust test= 1.40D+03 RLast= 5.03D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 ITU= 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 ITU= -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00638 0.00756 0.02318 0.03166 0.04513 Eigenvalues --- 0.04736 0.07341 0.09028 0.09327 0.09453 Eigenvalues --- 0.09518 0.09903 0.10527 0.11011 0.11847 Eigenvalues --- 0.12114 0.13255 0.14837 0.14931 0.16858 Eigenvalues --- 0.17839 0.20596 0.22154 0.22474 0.24211 Eigenvalues --- 0.25946 0.27679 0.31092 0.33647 0.35182 Eigenvalues --- 0.37576 0.38051 0.38361 0.39673 0.41632 Eigenvalues --- 0.42021 0.44836 0.48450 0.56258 0.59715 Eigenvalues --- 0.62364 0.81467 1.03407 1.25867 1.53623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.29331 0.70002 -0.44321 0.18458 0.26530 Iteration 1 RMS(Cart)= 0.00008503 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 2.06604 -0.00001 0.00000 0.00000 -0.00001 2.06603 R3 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R4 3.43238 0.00002 0.00003 0.00000 0.00003 3.43241 R5 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43246 R9 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 3.43250 0.00000 -0.00002 0.00001 -0.00002 3.43248 R13 2.06601 0.00001 0.00000 0.00000 0.00000 2.06602 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 3.43247 -0.00001 0.00000 -0.00001 -0.00001 3.43245 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 1.91858 0.00000 -0.00001 0.00003 0.00001 1.91859 A4 1.90260 0.00000 0.00001 -0.00001 0.00001 1.90261 A5 1.91866 0.00000 -0.00004 0.00002 -0.00002 1.91864 A6 1.91856 0.00000 0.00004 -0.00004 0.00000 1.91856 A7 1.90258 0.00000 0.00001 0.00001 0.00001 1.90260 A8 1.90256 0.00000 0.00003 0.00000 0.00002 1.90258 A9 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91860 A10 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90260 A11 1.91860 0.00000 -0.00002 0.00001 -0.00001 1.91860 A12 1.91865 0.00000 -0.00001 -0.00001 -0.00002 1.91863 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A15 1.91865 0.00000 -0.00004 0.00000 -0.00003 1.91862 A16 1.90258 0.00000 0.00000 0.00001 0.00001 1.90258 A17 1.91856 0.00001 0.00003 0.00001 0.00003 1.91860 A18 1.91860 0.00000 0.00002 -0.00002 0.00000 1.91860 A19 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A20 1.90264 0.00000 -0.00001 0.00000 -0.00002 1.90262 A21 1.91856 0.00001 0.00001 0.00000 0.00002 1.91858 A22 1.90258 0.00001 0.00000 0.00001 0.00001 1.90259 A23 1.91859 -0.00001 -0.00001 0.00001 0.00000 1.91859 A24 1.91863 0.00000 0.00001 -0.00002 -0.00002 1.91862 A25 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A26 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A27 1.91067 0.00000 0.00001 -0.00002 -0.00001 1.91065 A28 1.91057 0.00000 0.00002 0.00001 0.00004 1.91060 A29 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A30 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 D1 -1.04662 0.00000 -0.00017 -0.00004 -0.00020 -1.04682 D2 1.04772 0.00000 -0.00015 -0.00003 -0.00018 1.04754 D3 -3.14103 0.00000 -0.00016 -0.00005 -0.00021 -3.14124 D4 1.04780 0.00000 -0.00021 -0.00001 -0.00021 1.04759 D5 -3.14104 0.00000 -0.00019 0.00000 -0.00019 -3.14123 D6 -1.04661 0.00000 -0.00020 -0.00002 -0.00022 -1.04683 D7 -3.14098 0.00000 -0.00019 -0.00002 -0.00021 -3.14119 D8 -1.04663 0.00000 -0.00017 -0.00001 -0.00019 -1.04682 D9 1.04780 0.00000 -0.00018 -0.00004 -0.00022 1.04758 D10 1.04684 0.00000 -0.00001 0.00000 -0.00001 1.04682 D11 -1.04756 0.00000 -0.00001 0.00000 -0.00001 -1.04756 D12 3.14128 0.00000 -0.00001 -0.00002 -0.00002 3.14125 D13 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D14 1.04682 0.00000 -0.00001 0.00001 0.00000 1.04683 D15 -1.04753 0.00000 -0.00001 -0.00001 -0.00002 -1.04754 D16 -1.04754 0.00000 -0.00003 0.00001 -0.00002 -1.04756 D17 3.14125 0.00000 -0.00004 0.00002 -0.00001 3.14123 D18 1.04690 0.00000 -0.00004 0.00000 -0.00003 1.04687 D19 1.04725 0.00000 -0.00002 -0.00002 -0.00004 1.04721 D20 -3.14153 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D21 -1.04720 0.00000 -0.00002 0.00002 -0.00001 -1.04721 D22 -3.14155 0.00000 -0.00002 -0.00001 -0.00004 -3.14158 D23 -1.04715 0.00000 -0.00004 0.00000 -0.00004 -1.04719 D24 1.04719 0.00000 -0.00003 0.00003 0.00000 1.04718 D25 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D26 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D27 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D28 1.04729 0.00000 -0.00004 -0.00004 -0.00008 1.04721 D29 -1.04715 0.00000 -0.00002 -0.00005 -0.00007 -1.04722 D30 -3.14145 0.00000 -0.00004 -0.00007 -0.00012 -3.14157 D31 -3.14153 0.00000 -0.00004 -0.00002 -0.00006 3.14159 D32 1.04721 0.00000 -0.00002 -0.00003 -0.00005 1.04716 D33 -1.04709 0.00000 -0.00004 -0.00005 -0.00010 -1.04719 D34 -1.04715 0.00000 -0.00004 -0.00002 -0.00006 -1.04721 D35 -3.14159 0.00000 -0.00002 -0.00003 -0.00005 3.14155 D36 1.04729 0.00000 -0.00004 -0.00006 -0.00009 1.04719 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.925040D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410349 0.929423 -1.483066 2 1 0 0.050232 1.961677 -1.490466 3 1 0 1.503610 0.933573 -1.490784 4 1 0 0.049786 0.420003 -2.380715 5 6 0 0.410171 0.929517 1.483066 6 1 0 0.050056 1.961773 1.490367 7 1 0 0.049532 0.420161 2.380719 8 1 0 1.503426 0.933680 1.490895 9 6 0 -2.011486 0.073012 -0.000104 10 1 0 -2.384051 -0.440970 -0.890226 11 1 0 -2.384111 -0.440904 0.890023 12 1 0 -2.384209 1.100805 -0.000136 13 6 0 0.410503 -1.639277 0.000088 14 1 0 1.503758 -1.647875 0.000160 15 1 0 0.050181 -2.161881 0.890221 16 1 0 0.050277 -2.161988 -0.890020 17 15 0 -0.195095 0.073170 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780254 0.000000 4 H 1.093292 1.780253 1.780263 0.000000 5 C 2.966131 3.168091 3.168502 3.913858 0.000000 6 H 3.168100 2.980833 3.472359 4.166813 1.093292 7 H 3.913869 4.166815 4.167309 4.761434 1.093291 8 H 3.168482 3.472329 2.981679 4.167289 1.093292 9 C 2.966125 3.168425 3.913898 3.168052 2.966111 10 H 3.168297 3.472569 4.167007 2.981006 3.913876 11 H 3.913866 4.167151 4.761492 4.166862 3.168243 12 H 3.168281 2.981390 4.167150 3.472028 3.168247 13 C 2.966136 3.913874 3.168144 3.168434 2.966130 14 H 3.168275 4.166961 2.981071 3.472567 3.168264 15 H 3.913869 4.761449 4.166950 4.167151 3.168249 16 H 3.168308 4.167151 3.472117 2.981418 3.913881 17 P 1.816356 2.418277 2.418318 2.418255 1.816377 6 7 8 9 10 6 H 0.000000 7 H 1.780251 0.000000 8 H 1.780242 1.780252 0.000000 9 C 3.168419 3.168064 3.913878 0.000000 10 H 4.167166 4.166888 4.761500 1.093298 0.000000 11 H 3.472526 2.980977 4.166950 1.093291 1.780249 12 H 2.981361 3.472009 4.167111 1.093289 1.780262 13 C 3.913875 3.168437 3.168137 2.966136 3.168300 14 H 4.166957 3.472551 2.981060 3.913873 4.167069 15 H 4.167098 2.981364 3.472064 3.168264 3.472320 16 H 4.761476 4.167161 4.166961 3.168287 2.981250 17 P 2.418301 2.418300 2.418323 1.816391 2.418332 11 12 13 14 15 11 H 0.000000 12 H 1.780239 0.000000 13 C 3.168272 3.913881 0.000000 14 H 4.167033 4.761464 1.093290 0.000000 15 H 2.981198 4.167027 1.093290 1.780252 0.000000 16 H 3.472309 4.167066 1.093289 1.780264 1.780241 17 P 2.418314 2.418316 1.816377 2.418285 2.418295 16 17 16 H 0.000000 17 P 2.418313 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089442 -1.779045 -0.355265 2 1 0 -1.129603 -2.075210 -0.515385 3 1 0 0.488767 -2.009107 -1.254177 4 1 0 0.317438 -2.347740 0.485164 5 6 0 -0.679269 0.932485 -1.402950 6 1 0 -1.722353 0.649760 -1.568266 7 1 0 -0.629380 2.004982 -1.196680 8 1 0 -0.104164 0.716633 -2.307355 9 6 0 -0.963636 0.368056 1.495044 10 1 0 -0.560860 -0.189724 2.344722 11 1 0 -0.914853 1.437702 1.715867 12 1 0 -2.008275 0.082747 1.344681 13 6 0 1.732338 0.478521 0.263181 14 1 0 2.319500 0.260057 -0.632808 15 1 0 1.794807 1.548729 0.477740 16 1 0 2.148850 -0.078682 1.106581 17 15 0 0.000012 -0.000017 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090545 3.3090497 3.3090273 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812931408 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.959784 0.012412 -0.092408 0.264803 Ang= 32.61 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009895 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003954 0.000002934 -0.000009353 2 1 -0.000004422 -0.000002035 0.000002305 3 1 -0.000002750 0.000001931 -0.000000793 4 1 0.000002649 0.000001283 -0.000001675 5 6 0.000003585 -0.000000380 0.000000968 6 1 -0.000000874 -0.000001297 -0.000000131 7 1 0.000000363 -0.000000316 0.000002309 8 1 -0.000000261 -0.000001295 -0.000002671 9 6 0.000000470 -0.000000896 -0.000003059 10 1 0.000000502 0.000004378 0.000002945 11 1 0.000002758 -0.000003771 0.000002330 12 1 0.000000453 0.000004638 -0.000003242 13 6 -0.000002448 0.000002642 -0.000000933 14 1 0.000000554 -0.000000895 -0.000001436 15 1 0.000000060 0.000001081 0.000002098 16 1 -0.000000333 0.000000372 -0.000000968 17 15 -0.000004261 -0.000008374 0.000011306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011306 RMS 0.000003232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009519 RMS 0.000002383 Search for a local minimum. Step number 53 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 2.78D-06 DEPred=-1.93D-09 R=-1.44D+03 Trust test=-1.44D+03 RLast= 6.71D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 ITU= 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 ITU= 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00828 0.01788 0.02377 0.03989 Eigenvalues --- 0.05634 0.06420 0.08498 0.09085 0.09512 Eigenvalues --- 0.09732 0.09892 0.10461 0.11124 0.11587 Eigenvalues --- 0.12950 0.13448 0.14094 0.16742 0.17561 Eigenvalues --- 0.17768 0.21027 0.21678 0.22531 0.25493 Eigenvalues --- 0.26348 0.27797 0.30612 0.34378 0.36213 Eigenvalues --- 0.37772 0.38049 0.38181 0.40013 0.41354 Eigenvalues --- 0.44116 0.45048 0.48205 0.59632 0.62046 Eigenvalues --- 0.64640 0.82897 1.00948 1.24244 1.61653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.38765845D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.64131 -0.27943 1.00599 -0.61679 0.24891 Iteration 1 RMS(Cart)= 0.00008638 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 2.06603 0.00000 0.00001 -0.00002 -0.00001 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43241 0.00001 0.00001 0.00000 0.00001 3.43243 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R8 3.43246 0.00000 0.00000 -0.00001 -0.00001 3.43245 R9 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 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 3.43248 0.00000 0.00000 -0.00001 -0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 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 0.00000 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 1.91859 -0.00001 -0.00002 0.00002 0.00000 1.91859 A4 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A5 1.91864 0.00000 -0.00001 0.00006 0.00005 1.91869 A6 1.91856 0.00001 0.00003 -0.00007 -0.00004 1.91852 A7 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A9 1.91860 0.00000 0.00001 -0.00003 -0.00001 1.91858 A10 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A11 1.91860 0.00000 -0.00001 0.00003 0.00002 1.91862 A12 1.91863 0.00000 0.00000 -0.00003 -0.00003 1.91860 A13 1.90259 0.00000 -0.00001 0.00003 0.00002 1.90261 A14 1.90261 0.00000 0.00001 -0.00003 -0.00002 1.90259 A15 1.91862 0.00000 0.00000 -0.00001 -0.00002 1.91860 A16 1.90258 0.00000 -0.00001 0.00005 0.00004 1.90262 A17 1.91860 0.00000 0.00001 -0.00003 -0.00002 1.91858 A18 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91860 A19 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A20 1.90262 0.00000 0.00001 -0.00001 -0.00001 1.90262 A21 1.91858 0.00000 0.00000 0.00000 -0.00001 1.91857 A22 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A23 1.91859 0.00000 0.00000 0.00003 0.00003 1.91862 A24 1.91862 0.00000 0.00000 -0.00003 -0.00003 1.91859 A25 1.91065 0.00000 -0.00001 0.00004 0.00003 1.91068 A26 1.91063 0.00000 0.00001 -0.00005 -0.00005 1.91059 A27 1.91065 0.00000 0.00001 -0.00003 -0.00002 1.91064 A28 1.91060 0.00000 0.00000 0.00004 0.00004 1.91064 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 D1 -1.04682 0.00000 -0.00003 -0.00017 -0.00021 -1.04703 D2 1.04754 0.00000 -0.00003 -0.00014 -0.00017 1.04737 D3 -3.14124 0.00000 -0.00003 -0.00019 -0.00022 -3.14146 D4 1.04759 0.00000 -0.00005 -0.00012 -0.00017 1.04741 D5 -3.14123 0.00000 -0.00005 -0.00009 -0.00014 -3.14137 D6 -1.04683 0.00000 -0.00005 -0.00014 -0.00018 -1.04701 D7 -3.14119 0.00000 -0.00004 -0.00015 -0.00018 -3.14137 D8 -1.04682 0.00000 -0.00004 -0.00011 -0.00015 -1.04697 D9 1.04758 0.00000 -0.00003 -0.00016 -0.00020 1.04738 D10 1.04682 0.00000 0.00000 -0.00002 -0.00002 1.04680 D11 -1.04756 0.00000 0.00000 0.00000 0.00000 -1.04756 D12 3.14125 0.00000 0.00001 -0.00003 -0.00002 3.14123 D13 3.14121 0.00000 0.00001 -0.00001 -0.00001 3.14120 D14 1.04683 0.00000 0.00000 0.00001 0.00001 1.04684 D15 -1.04754 0.00000 0.00001 -0.00002 -0.00001 -1.04755 D16 -1.04756 0.00000 -0.00001 0.00001 0.00000 -1.04756 D17 3.14123 0.00000 -0.00001 0.00003 0.00002 3.14125 D18 1.04687 0.00000 0.00000 0.00000 0.00000 1.04687 D19 1.04721 0.00000 0.00002 -0.00010 -0.00008 1.04713 D20 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14156 D21 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D22 -3.14158 0.00000 0.00001 -0.00008 -0.00008 3.14153 D23 -1.04719 0.00000 0.00000 -0.00005 -0.00005 -1.04724 D24 1.04718 0.00000 -0.00001 -0.00001 -0.00002 1.04716 D25 -1.04721 0.00000 0.00000 -0.00005 -0.00004 -1.04725 D26 1.04719 0.00000 0.00000 -0.00001 -0.00002 1.04717 D27 3.14156 0.00000 -0.00001 0.00003 0.00001 3.14157 D28 1.04721 0.00000 0.00000 -0.00008 -0.00008 1.04713 D29 -1.04722 0.00000 0.00001 -0.00011 -0.00010 -1.04732 D30 -3.14157 0.00000 0.00001 -0.00016 -0.00015 3.14146 D31 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D32 1.04716 0.00000 0.00000 -0.00008 -0.00008 1.04709 D33 -1.04719 0.00000 0.00001 -0.00013 -0.00013 -1.04732 D34 -1.04721 0.00000 -0.00001 -0.00004 -0.00005 -1.04726 D35 3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14147 D36 1.04719 0.00000 0.00000 -0.00013 -0.00012 1.04707 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.687304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410335 0.929413 -1.483049 2 1 0 0.050058 1.961611 -1.490561 3 1 0 1.503590 0.933731 -1.490749 4 1 0 0.049879 0.419845 -2.380660 5 6 0 0.410190 0.929505 1.483110 6 1 0 0.050096 1.961772 1.490402 7 1 0 0.049555 0.420166 2.380775 8 1 0 1.503448 0.933642 1.490906 9 6 0 -2.011477 0.073035 -0.000130 10 1 0 -2.383993 -0.440896 -0.890297 11 1 0 -2.384116 -0.440931 0.889964 12 1 0 -2.384190 1.100833 -0.000157 13 6 0 0.410486 -1.639274 0.000097 14 1 0 1.503741 -1.647879 0.000057 15 1 0 0.050245 -2.161890 0.890257 16 1 0 0.050172 -2.161963 -0.889987 17 15 0 -0.195091 0.073182 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093291 1.780251 0.000000 4 H 1.093295 1.780258 1.780252 0.000000 5 C 2.966159 3.168226 3.168498 3.913860 0.000000 6 H 3.168114 2.980963 3.472286 4.166852 1.093295 7 H 3.913902 4.166929 4.167333 4.761435 1.093291 8 H 3.168489 3.472493 2.981655 4.167238 1.093294 9 C 2.966076 3.168285 3.913878 3.168026 2.966145 10 H 3.168181 3.472313 4.166947 2.980904 3.913888 11 H 3.913821 4.167051 4.761486 4.166803 3.168290 12 H 3.168236 2.981242 4.167088 3.472064 3.168279 13 C 2.966122 3.913866 3.168258 3.168282 2.966135 14 H 3.168213 4.166960 2.981143 3.472320 3.168314 15 H 3.913873 4.761466 4.167046 4.167044 3.168243 16 H 3.168287 4.167079 3.472270 2.981247 3.913870 17 P 1.816361 2.418283 2.418358 2.418228 1.816372 6 7 8 9 10 6 H 0.000000 7 H 1.780256 0.000000 8 H 1.780249 1.780261 0.000000 9 C 3.168454 3.168133 3.913890 0.000000 10 H 4.167173 4.166953 4.761479 1.093293 0.000000 11 H 3.472592 2.981067 4.166982 1.093293 1.780261 12 H 2.981397 3.472069 4.167128 1.093290 1.780246 13 C 3.913875 3.168468 3.168118 2.966127 3.168285 14 H 4.166989 3.472648 2.981087 3.913861 4.167015 15 H 4.167104 2.981385 3.472016 3.168340 3.472421 16 H 4.761453 4.167166 4.166945 3.168195 2.981146 17 P 2.418289 2.418313 2.418298 1.816386 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780267 0.000000 13 C 3.168232 3.913873 0.000000 14 H 4.167025 4.761452 1.093289 0.000000 15 H 2.981243 4.167094 1.093291 1.780257 0.000000 16 H 3.472166 4.166983 1.093289 1.780259 1.780244 17 P 2.418293 2.418309 1.816379 2.418281 2.418317 16 17 16 H 0.000000 17 P 2.418293 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060026 -0.332489 -1.436999 2 1 0 1.242500 -1.406865 -1.524804 3 1 0 0.572917 0.021754 -2.349425 4 1 0 2.017167 0.183015 -1.321108 5 6 0 -1.585676 -0.861933 -0.204908 6 1 0 -1.416489 -1.938953 -0.286742 7 1 0 -2.229811 -0.667065 0.656720 8 1 0 -2.086611 -0.510284 -1.110833 9 6 0 0.820921 -0.592774 1.507944 10 1 0 1.776816 -0.078485 1.638560 11 1 0 0.188905 -0.396179 2.378113 12 1 0 1.002282 -1.668460 1.435208 13 6 0 -0.295256 1.787204 0.133984 14 1 0 -0.789360 2.152076 -0.770455 15 1 0 -0.933041 1.995863 0.997105 16 1 0 0.654942 2.313590 0.257761 17 15 0 -0.000020 -0.000004 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091055 3.3090483 3.3089936 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814688582 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.656830 -0.179367 -0.341848 -0.647720 Ang= -97.88 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011075 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001849 -0.000000546 -0.000007070 2 1 -0.000000601 -0.000002977 0.000000092 3 1 -0.000000850 -0.000001622 0.000002007 4 1 0.000001751 0.000004561 -0.000004470 5 6 0.000013936 0.000011814 -0.000001818 6 1 0.000001920 0.000000295 0.000004439 7 1 0.000002469 -0.000000442 0.000002012 8 1 -0.000002941 -0.000000568 -0.000002546 9 6 0.000013661 0.000004048 0.000008485 10 1 -0.000001306 -0.000000646 0.000001633 11 1 0.000000379 0.000003530 -0.000000373 12 1 -0.000000385 -0.000000021 0.000003340 13 6 -0.000001186 0.000004563 0.000000397 14 1 0.000000740 -0.000004127 -0.000001641 15 1 0.000000408 0.000002035 0.000000348 16 1 0.000001292 -0.000001921 0.000000815 17 15 -0.000027438 -0.000017974 -0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027438 RMS 0.000006208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013676 RMS 0.000003479 Search for a local minimum. Step number 54 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.18D-06 DEPred=-2.69D-09 R= 4.39D+02 TightC=F SS= 1.41D+00 RLast= 6.48D-04 DXNew= 8.4090D-02 1.9444D-03 Trust test= 4.39D+02 RLast= 6.48D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 ITU= 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 ITU= 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00403 0.00645 0.01422 0.04169 0.05035 Eigenvalues --- 0.05595 0.08058 0.08937 0.09091 0.09254 Eigenvalues --- 0.09813 0.10191 0.10397 0.11124 0.11713 Eigenvalues --- 0.12576 0.13218 0.14822 0.15394 0.17547 Eigenvalues --- 0.18552 0.20634 0.22176 0.22861 0.26045 Eigenvalues --- 0.27212 0.29209 0.30791 0.34359 0.36157 Eigenvalues --- 0.37554 0.37902 0.38699 0.40545 0.41773 Eigenvalues --- 0.43945 0.46701 0.49489 0.58355 0.61716 Eigenvalues --- 0.62402 0.85156 1.00529 1.30565 1.75744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.43730 0.06232 -0.00255 0.56156 -0.05863 Iteration 1 RMS(Cart)= 0.00006462 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 0.00001 -0.00001 0.00001 2.06603 R3 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R4 3.43243 0.00001 0.00000 0.00000 -0.00001 3.43242 R5 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R6 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R7 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R8 3.43245 0.00001 0.00001 0.00001 0.00002 3.43247 R9 2.06602 0.00000 0.00001 0.00000 0.00001 2.06604 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 3.43247 -0.00001 0.00000 -0.00001 0.00000 3.43247 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91859 0.00000 -0.00002 0.00002 0.00000 1.91859 A4 1.90260 0.00000 0.00001 0.00001 0.00002 1.90261 A5 1.91869 -0.00001 -0.00004 -0.00001 -0.00004 1.91865 A6 1.91852 0.00001 0.00005 -0.00001 0.00004 1.91856 A7 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A8 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A9 1.91858 0.00001 0.00002 0.00001 0.00003 1.91861 A10 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A11 1.91862 0.00000 -0.00002 -0.00001 -0.00002 1.91860 A12 1.91860 0.00000 0.00001 -0.00001 0.00001 1.91861 A13 1.90261 0.00000 -0.00002 0.00000 -0.00002 1.90259 A14 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A15 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A16 1.90262 0.00000 -0.00003 0.00002 -0.00001 1.90261 A17 1.91858 0.00000 0.00002 -0.00001 0.00000 1.91858 A18 1.91860 0.00000 0.00001 0.00001 0.00002 1.91862 A19 1.90261 0.00000 -0.00001 -0.00001 -0.00002 1.90259 A20 1.90262 0.00000 0.00001 -0.00001 0.00000 1.90262 A21 1.91857 0.00000 -0.00001 0.00001 0.00001 1.91858 A22 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A23 1.91862 0.00000 -0.00002 -0.00001 -0.00003 1.91859 A24 1.91859 0.00000 0.00003 0.00001 0.00004 1.91863 A25 1.91068 0.00000 -0.00003 0.00001 -0.00002 1.91066 A26 1.91059 0.00000 0.00004 0.00000 0.00004 1.91063 A27 1.91064 0.00000 0.00002 0.00000 0.00003 1.91066 A28 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91063 A29 1.91064 0.00000 -0.00002 -0.00002 -0.00003 1.91060 A30 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91062 D1 -1.04703 0.00000 0.00015 -0.00005 0.00010 -1.04693 D2 1.04737 0.00000 0.00012 -0.00003 0.00010 1.04747 D3 -3.14146 0.00000 0.00017 -0.00003 0.00014 -3.14132 D4 1.04741 0.00000 0.00011 -0.00005 0.00006 1.04747 D5 -3.14137 0.00000 0.00008 -0.00003 0.00006 -3.14131 D6 -1.04701 0.00000 0.00013 -0.00003 0.00010 -1.04692 D7 -3.14137 0.00000 0.00013 -0.00005 0.00008 -3.14129 D8 -1.04697 0.00000 0.00011 -0.00003 0.00008 -1.04689 D9 1.04738 0.00000 0.00015 -0.00003 0.00011 1.04750 D10 1.04680 0.00000 0.00002 0.00005 0.00008 1.04688 D11 -1.04756 0.00000 0.00001 0.00004 0.00005 -1.04752 D12 3.14123 0.00000 0.00003 0.00005 0.00008 3.14131 D13 3.14120 0.00000 0.00002 0.00004 0.00006 3.14127 D14 1.04684 0.00000 0.00000 0.00003 0.00003 1.04687 D15 -1.04755 0.00000 0.00002 0.00004 0.00007 -1.04749 D16 -1.04756 0.00000 0.00000 0.00004 0.00004 -1.04752 D17 3.14125 0.00000 -0.00001 0.00002 0.00001 3.14127 D18 1.04687 0.00000 0.00001 0.00004 0.00005 1.04691 D19 1.04713 0.00000 0.00007 -0.00001 0.00005 1.04718 D20 3.14156 0.00000 0.00004 0.00001 0.00005 -3.14158 D21 -1.04723 0.00000 0.00001 -0.00002 -0.00001 -1.04723 D22 3.14153 0.00000 0.00006 -0.00002 0.00004 3.14156 D23 -1.04724 0.00000 0.00003 0.00000 0.00003 -1.04720 D24 1.04716 0.00000 0.00000 -0.00002 -0.00002 1.04714 D25 -1.04725 0.00000 0.00004 0.00000 0.00004 -1.04722 D26 1.04717 0.00000 0.00001 0.00002 0.00003 1.04720 D27 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14155 D28 1.04713 0.00000 0.00007 0.00001 0.00008 1.04721 D29 -1.04732 0.00000 0.00009 0.00001 0.00010 -1.04721 D30 3.14146 0.00000 0.00013 0.00001 0.00014 -3.14158 D31 3.14154 0.00000 0.00004 0.00001 0.00005 3.14158 D32 1.04709 0.00000 0.00007 0.00000 0.00007 1.04716 D33 -1.04732 0.00000 0.00010 0.00000 0.00011 -1.04721 D34 -1.04726 0.00000 0.00004 0.00001 0.00005 -1.04721 D35 3.14147 0.00000 0.00006 0.00001 0.00007 3.14155 D36 1.04707 0.00000 0.00010 0.00001 0.00011 1.04718 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.685359D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410339 0.929429 -1.483073 2 1 0 0.050155 1.961659 -1.490516 3 1 0 1.503598 0.933658 -1.490755 4 1 0 0.049839 0.419958 -2.380718 5 6 0 0.410196 0.929506 1.483073 6 1 0 0.050063 1.961758 1.490432 7 1 0 0.049600 0.420113 2.380728 8 1 0 1.503451 0.933673 1.490850 9 6 0 -2.011487 0.073023 -0.000121 10 1 0 -2.384037 -0.440944 -0.890261 11 1 0 -2.384099 -0.440926 0.889993 12 1 0 -2.384227 1.100813 -0.000158 13 6 0 0.410481 -1.639270 0.000106 14 1 0 1.503738 -1.647879 0.000181 15 1 0 0.050161 -2.161856 0.890252 16 1 0 0.050259 -2.161998 -0.889990 17 15 0 -0.195104 0.073184 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093295 1.780247 0.000000 4 H 1.093292 1.780254 1.780264 0.000000 5 C 2.966146 3.168154 3.168469 3.913870 0.000000 6 H 3.168159 2.980948 3.472352 4.166888 1.093296 7 H 3.913884 4.166881 4.167279 4.761446 1.093295 8 H 3.168459 3.472372 2.981605 4.167245 1.093291 9 C 2.966112 3.168374 3.913887 3.168071 2.966139 10 H 3.168262 3.472477 4.166993 2.981001 3.913896 11 H 3.913847 4.167113 4.761474 4.166860 3.168267 12 H 3.168282 2.981349 4.167134 3.472076 3.168299 13 C 2.966148 3.913883 3.168206 3.168407 2.966108 14 H 3.168293 4.166995 2.981145 3.472528 3.168235 15 H 3.913879 4.761453 4.167000 4.167135 3.168214 16 H 3.168332 4.167155 3.472204 2.981403 3.913870 17 P 1.816357 2.418276 2.418322 2.418255 1.816383 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780255 0.000000 9 C 3.168448 3.168122 3.913887 0.000000 10 H 4.167195 4.166938 4.761494 1.093299 0.000000 11 H 3.472545 2.981036 4.166965 1.093291 1.780253 12 H 2.981418 3.472100 4.167143 1.093292 1.780252 13 C 3.913869 3.168383 3.168112 2.966122 3.168291 14 H 4.166953 3.472479 2.981024 3.913862 4.167058 15 H 4.167063 2.981289 3.472041 3.168256 3.472331 16 H 4.761489 4.167121 4.166935 3.168278 2.981245 17 P 2.418321 2.418309 2.418312 1.816384 2.418321 11 12 13 14 15 11 H 0.000000 12 H 1.780260 0.000000 13 C 3.168218 3.913879 0.000000 14 H 4.166987 4.761468 1.093291 0.000000 15 H 2.981145 4.167023 1.093292 1.780249 0.000000 16 H 3.472251 4.167068 1.093287 1.780260 1.780243 17 P 2.418293 2.418322 1.816379 2.418289 2.418295 16 17 16 H 0.000000 17 P 2.418323 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299562 -0.977495 -0.809239 2 1 0 1.862355 -1.541463 -0.060580 3 1 0 0.851605 -1.677345 -1.519759 4 1 0 1.984580 -0.315249 -1.345401 5 6 0 -1.130079 -1.111558 0.886900 6 1 0 -0.579424 -1.676245 1.644002 7 1 0 -1.915618 -0.530474 1.377374 8 1 0 -1.590722 -1.812056 0.185192 9 6 0 0.757503 1.158045 1.176574 10 1 0 1.439627 1.831091 0.650249 11 1 0 -0.018642 1.750635 1.668227 12 1 0 1.317716 0.605162 1.935369 13 6 0 -0.927000 0.931023 -1.254225 14 1 0 -1.386366 0.240698 -1.966770 15 1 0 -1.711699 1.522419 -0.774865 16 1 0 -0.253502 1.602948 -1.792923 17 15 0 0.000012 -0.000014 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090859 3.3090333 3.3090074 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812092124 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.869790 0.453322 -0.020264 -0.193791 Ang= 59.13 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013637 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007365 0.000002954 -0.000013407 2 1 0.000004654 0.000005413 -0.000003473 3 1 -0.000005030 -0.000004962 0.000000181 4 1 0.000004102 -0.000004419 0.000000398 5 6 0.000000927 0.000008417 0.000000637 6 1 -0.000001100 -0.000005421 -0.000009356 7 1 0.000009200 0.000002181 0.000004895 8 1 0.000002684 0.000003737 -0.000000274 9 6 0.000011714 -0.000000451 -0.000002874 10 1 0.000000468 0.000002891 0.000004629 11 1 -0.000004561 0.000004123 -0.000004668 12 1 0.000001870 -0.000002638 0.000000917 13 6 -0.000000158 0.000008013 0.000005936 14 1 -0.000000795 0.000000257 0.000003329 15 1 0.000003317 0.000001666 -0.000000510 16 1 0.000002081 0.000001929 -0.000006276 17 15 -0.000036737 -0.000023689 0.000019915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036737 RMS 0.000008217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016528 RMS 0.000005162 Search for a local minimum. Step number 55 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -2.56D-06 DEPred=-7.69D-10 R= 3.33D+03 TightC=F SS= 1.41D+00 RLast= 4.58D-04 DXNew= 8.4090D-02 1.3735D-03 Trust test= 3.33D+03 RLast= 4.58D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 ITU= -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 ITU= -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00288 0.00646 0.02326 0.03980 Eigenvalues --- 0.06455 0.07050 0.08525 0.08977 0.09499 Eigenvalues --- 0.09631 0.10366 0.10439 0.10901 0.11902 Eigenvalues --- 0.12679 0.13539 0.14766 0.15846 0.18056 Eigenvalues --- 0.19153 0.21269 0.22038 0.24825 0.25303 Eigenvalues --- 0.26499 0.30463 0.32771 0.36105 0.36646 Eigenvalues --- 0.37066 0.38060 0.38371 0.41090 0.42749 Eigenvalues --- 0.45198 0.47073 0.52857 0.59561 0.61122 Eigenvalues --- 0.82263 1.00889 1.14251 1.53809 1.82756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.25940264D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.45223 0.51262 0.03157 0.11275 0.79529 Iteration 1 RMS(Cart)= 0.00015738 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R2 2.06603 -0.00001 0.00001 -0.00002 -0.00001 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43242 0.00002 0.00000 -0.00004 -0.00003 3.43238 R5 2.06603 -0.00001 -0.00001 0.00005 0.00003 2.06606 R6 2.06603 0.00000 -0.00001 0.00004 0.00003 2.06606 R7 2.06602 0.00000 0.00000 -0.00004 -0.00004 2.06598 R8 3.43247 0.00000 -0.00002 0.00008 0.00006 3.43253 R9 2.06604 -0.00001 0.00000 0.00004 0.00004 2.06608 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R12 3.43247 -0.00001 0.00001 -0.00003 -0.00002 3.43244 R13 2.06602 0.00000 0.00000 0.00002 0.00002 2.06604 R14 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R15 2.06601 0.00000 0.00001 -0.00004 -0.00003 2.06598 R16 3.43246 -0.00001 0.00000 -0.00002 -0.00001 3.43244 A1 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90257 A2 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A3 1.91859 0.00001 -0.00003 0.00009 0.00007 1.91866 A4 1.90261 0.00000 -0.00001 0.00005 0.00004 1.90265 A5 1.91865 -0.00001 0.00000 0.00000 0.00000 1.91864 A6 1.91856 0.00000 0.00003 -0.00013 -0.00010 1.91846 A7 1.90259 0.00000 0.00001 -0.00005 -0.00004 1.90255 A8 1.90259 0.00000 -0.00001 0.00004 0.00003 1.90263 A9 1.91861 -0.00001 -0.00001 0.00009 0.00008 1.91869 A10 1.90260 -0.00001 -0.00001 0.00004 0.00003 1.90264 A11 1.91860 0.00001 0.00000 -0.00002 -0.00001 1.91858 A12 1.91861 0.00000 0.00001 -0.00011 -0.00010 1.91851 A13 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A14 1.90259 0.00000 0.00002 -0.00006 -0.00004 1.90255 A15 1.91861 0.00000 0.00000 0.00004 0.00004 1.91865 A16 1.90261 0.00000 -0.00004 0.00011 0.00008 1.90269 A17 1.91858 0.00001 0.00002 -0.00004 -0.00002 1.91856 A18 1.91862 0.00000 -0.00001 -0.00002 -0.00002 1.91860 A19 1.90259 0.00000 0.00001 -0.00005 -0.00004 1.90255 A20 1.90262 0.00000 0.00002 -0.00004 -0.00001 1.90260 A21 1.91858 0.00000 -0.00002 0.00004 0.00002 1.91860 A22 1.90259 0.00000 -0.00001 0.00004 0.00003 1.90261 A23 1.91859 0.00000 0.00001 -0.00006 -0.00005 1.91854 A24 1.91863 -0.00001 -0.00001 0.00007 0.00006 1.91869 A25 1.91066 0.00000 -0.00002 0.00004 0.00002 1.91068 A26 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91062 A27 1.91066 -0.00001 0.00000 0.00000 0.00001 1.91067 A28 1.91063 0.00000 -0.00002 0.00012 0.00010 1.91073 A29 1.91060 0.00000 0.00002 -0.00013 -0.00011 1.91049 A30 1.91062 0.00001 0.00001 -0.00002 -0.00001 1.91061 D1 -1.04693 0.00000 0.00012 -0.00030 -0.00018 -1.04711 D2 1.04747 0.00000 0.00008 -0.00013 -0.00005 1.04743 D3 -3.14132 0.00000 0.00010 -0.00016 -0.00006 -3.14138 D4 1.04747 0.00000 0.00011 -0.00026 -0.00015 1.04732 D5 -3.14131 0.00000 0.00007 -0.00010 -0.00002 -3.14133 D6 -1.04692 0.00000 0.00009 -0.00013 -0.00003 -1.04695 D7 -3.14129 0.00000 0.00012 -0.00029 -0.00017 -3.14146 D8 -1.04689 0.00000 0.00008 -0.00012 -0.00004 -1.04693 D9 1.04750 0.00000 0.00010 -0.00015 -0.00005 1.04745 D10 1.04688 0.00000 -0.00007 0.00043 0.00036 1.04724 D11 -1.04752 0.00000 -0.00005 0.00035 0.00029 -1.04722 D12 3.14131 -0.00001 -0.00007 0.00038 0.00031 -3.14156 D13 3.14127 0.00001 -0.00006 0.00042 0.00036 -3.14156 D14 1.04687 0.00001 -0.00004 0.00033 0.00029 1.04716 D15 -1.04749 0.00000 -0.00005 0.00037 0.00031 -1.04718 D16 -1.04752 0.00001 -0.00005 0.00039 0.00033 -1.04718 D17 3.14127 0.00001 -0.00004 0.00030 0.00027 3.14153 D18 1.04691 0.00000 -0.00005 0.00034 0.00028 1.04720 D19 1.04718 0.00000 0.00004 -0.00006 -0.00003 1.04715 D20 -3.14158 -0.00001 0.00000 0.00005 0.00005 -3.14153 D21 -1.04723 0.00000 0.00002 -0.00005 -0.00003 -1.04726 D22 3.14156 0.00000 0.00005 -0.00010 -0.00006 3.14150 D23 -1.04720 0.00000 0.00001 0.00001 0.00002 -1.04718 D24 1.04714 0.00000 0.00003 -0.00009 -0.00006 1.04709 D25 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04721 D26 1.04720 0.00000 -0.00002 0.00011 0.00009 1.04729 D27 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D28 1.04721 0.00000 0.00000 0.00008 0.00009 1.04730 D29 -1.04721 0.00001 0.00001 0.00012 0.00013 -1.04709 D30 -3.14158 0.00000 0.00002 0.00006 0.00008 -3.14150 D31 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D32 1.04716 0.00001 0.00002 0.00004 0.00006 1.04721 D33 -1.04721 0.00000 0.00002 -0.00002 0.00001 -1.04720 D34 -1.04721 0.00000 -0.00001 0.00006 0.00005 -1.04716 D35 3.14155 0.00001 0.00000 0.00009 0.00010 -3.14154 D36 1.04718 0.00000 0.00001 0.00004 0.00005 1.04723 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000642 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-3.027931D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410320 0.929441 -1.483079 2 1 0 0.050116 1.961668 -1.490647 3 1 0 1.503574 0.933705 -1.490713 4 1 0 0.049834 0.419842 -2.380655 5 6 0 0.410273 0.929467 1.483098 6 1 0 0.049967 1.961676 1.490763 7 1 0 0.049940 0.419847 2.380750 8 1 0 1.503510 0.933777 1.490588 9 6 0 -2.011520 0.073047 -0.000198 10 1 0 -2.384085 -0.440925 -0.890353 11 1 0 -2.384130 -0.440939 0.889894 12 1 0 -2.384250 1.100834 -0.000281 13 6 0 0.410439 -1.639211 0.000151 14 1 0 1.503706 -1.647834 0.000344 15 1 0 0.050057 -2.161735 0.890311 16 1 0 0.050326 -2.161996 -0.889934 17 15 0 -0.195149 0.073234 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093289 1.780237 0.000000 4 H 1.093291 1.780264 1.780284 0.000000 5 C 2.966177 3.168329 3.168419 3.913850 0.000000 6 H 3.168454 2.981410 3.472592 4.167149 1.093313 7 H 3.913915 4.167125 4.167173 4.761406 1.093312 8 H 3.168245 3.472272 2.981300 4.166992 1.093272 9 C 2.966084 3.168386 3.913854 3.167969 2.966260 10 H 3.168268 3.472483 4.167004 2.980919 3.914036 11 H 3.913808 4.167139 4.761426 4.166728 3.168373 12 H 3.168231 2.981336 4.167073 3.471988 3.168460 13 C 2.966133 3.913903 3.168204 3.168276 2.966013 14 H 3.168341 4.167071 2.981207 3.472490 3.168065 15 H 3.913839 4.761450 4.166981 4.166984 3.168072 16 H 3.168343 4.167188 3.472208 2.981298 3.913819 17 P 1.816339 2.418315 2.418300 2.418157 1.816416 6 7 8 9 10 6 H 0.000000 7 H 1.780256 0.000000 8 H 1.780270 1.780276 0.000000 9 C 3.168535 3.168406 3.913915 0.000000 10 H 4.167351 4.167196 4.761521 1.093320 0.000000 11 H 3.472525 2.981325 4.167064 1.093290 1.780248 12 H 2.981556 3.472511 4.167167 1.093286 1.780238 13 C 3.913853 3.168111 3.168039 2.966093 3.168319 14 H 4.166925 3.472042 2.980863 3.913852 4.167119 15 H 4.166900 2.980936 3.472039 3.168179 3.472319 16 H 4.761553 4.166928 4.166826 3.168320 2.981349 17 P 2.418426 2.418340 2.418253 1.816371 2.418358 11 12 13 14 15 11 H 0.000000 12 H 1.780302 0.000000 13 C 3.168140 3.913838 0.000000 14 H 4.166913 4.761447 1.093301 0.000000 15 H 2.981007 4.166937 1.093293 1.780233 0.000000 16 H 3.472232 4.167097 1.093269 1.780244 1.780244 17 P 2.418263 2.418290 1.816371 2.418302 2.418251 16 17 16 H 0.000000 17 P 2.418351 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805105 -1.544801 -0.514400 2 1 0 1.186955 -2.075758 0.361711 3 1 0 0.086442 -2.184704 -1.033369 4 1 0 1.637466 -1.324603 -1.188175 5 6 0 -1.379923 -0.379661 1.118483 6 1 0 -1.009229 -0.904562 2.003016 7 1 0 -1.870139 0.545639 1.432872 8 1 0 -2.109709 -1.013647 0.607879 9 6 0 1.204427 1.053163 0.859929 10 1 0 2.038747 1.286400 0.192952 11 1 0 0.727339 1.985728 1.172967 12 1 0 1.588478 0.535579 1.743040 13 6 0 -0.629652 0.871315 -1.464033 14 1 0 -1.355804 0.243678 -1.987560 15 1 0 -1.116034 1.802911 -1.162618 16 1 0 0.195187 1.103652 -2.142927 17 15 0 0.000038 -0.000028 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092382 3.3090262 3.3088798 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813552645 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.974791 0.126367 -0.014887 0.183284 Ang= 25.78 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010660 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001749 0.000009662 -0.000007249 2 1 -0.000004651 -0.000004516 0.000004592 3 1 -0.000001868 -0.000002742 -0.000002896 4 1 0.000007844 0.000010118 -0.000014499 5 6 -0.000030425 0.000001921 0.000001226 6 1 0.000005698 -0.000011977 -0.000001908 7 1 0.000004942 -0.000000929 -0.000015651 8 1 0.000014146 -0.000001019 0.000005809 9 6 -0.000004920 -0.000005677 -0.000009710 10 1 0.000018912 0.000005371 0.000013510 11 1 -0.000004201 0.000005981 0.000002817 12 1 -0.000003154 0.000002267 0.000006052 13 6 0.000015944 0.000001077 0.000011866 14 1 -0.000007250 0.000002406 -0.000001815 15 1 -0.000000843 -0.000006731 -0.000001047 16 1 -0.000005191 -0.000001047 -0.000013627 17 15 -0.000003235 -0.000004164 0.000022529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030425 RMS 0.000009191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026672 RMS 0.000007229 Search for a local minimum. Step number 56 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 2.98D-06 DEPred=-3.03D-09 R=-9.83D+02 Trust test=-9.83D+02 RLast= 1.07D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 ITU= 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 ITU= -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00446 0.00568 0.02844 0.04197 Eigenvalues --- 0.05066 0.05950 0.06757 0.08848 0.09199 Eigenvalues --- 0.09684 0.10105 0.10248 0.10784 0.11016 Eigenvalues --- 0.12596 0.12746 0.13028 0.14303 0.16512 Eigenvalues --- 0.17468 0.18196 0.20606 0.22250 0.23925 Eigenvalues --- 0.24517 0.27934 0.31513 0.32208 0.36031 Eigenvalues --- 0.37025 0.37808 0.39464 0.40139 0.42290 Eigenvalues --- 0.42741 0.45974 0.49430 0.55341 0.62374 Eigenvalues --- 0.65118 0.81107 0.98001 1.22089 1.52165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-7.52052559D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.12843 0.13831 0.21998 0.65162 -0.13835 Iteration 1 RMS(Cart)= 0.00015934 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 -0.00001 0.00000 -0.00001 2.06602 R2 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R3 2.06602 0.00001 0.00000 0.00000 0.00001 2.06603 R4 3.43238 0.00002 0.00003 0.00002 0.00006 3.43244 R5 2.06606 -0.00001 -0.00003 0.00000 -0.00003 2.06603 R6 2.06606 -0.00002 -0.00003 0.00001 -0.00002 2.06604 R7 2.06598 0.00001 0.00003 0.00000 0.00004 2.06602 R8 3.43253 -0.00002 -0.00007 0.00002 -0.00005 3.43248 R9 2.06608 -0.00002 -0.00004 0.00000 -0.00004 2.06604 R10 2.06602 0.00000 0.00000 0.00001 0.00002 2.06603 R11 2.06601 0.00000 0.00001 0.00001 0.00002 2.06603 R12 3.43244 -0.00001 0.00003 -0.00001 0.00002 3.43246 R13 2.06604 -0.00001 -0.00002 0.00001 -0.00001 2.06603 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06598 0.00001 0.00003 0.00001 0.00004 2.06602 R16 3.43244 0.00000 0.00001 -0.00001 0.00000 3.43244 A1 1.90257 0.00001 0.00002 -0.00001 0.00001 1.90258 A2 1.90261 -0.00001 -0.00001 -0.00001 -0.00002 1.90260 A3 1.91866 -0.00001 -0.00005 -0.00002 -0.00007 1.91858 A4 1.90265 -0.00001 -0.00004 -0.00001 -0.00005 1.90260 A5 1.91864 0.00000 0.00001 -0.00002 -0.00001 1.91863 A6 1.91846 0.00003 0.00008 0.00007 0.00015 1.91860 A7 1.90255 0.00001 0.00004 0.00001 0.00005 1.90260 A8 1.90263 0.00000 -0.00003 0.00002 -0.00002 1.90261 A9 1.91869 0.00000 -0.00009 -0.00003 -0.00012 1.91858 A10 1.90264 0.00000 -0.00003 0.00000 -0.00003 1.90260 A11 1.91858 -0.00001 0.00001 0.00000 0.00002 1.91860 A12 1.91851 0.00001 0.00009 0.00001 0.00010 1.91861 A13 1.90256 0.00001 0.00003 0.00002 0.00005 1.90261 A14 1.90255 0.00001 0.00004 -0.00003 0.00001 1.90256 A15 1.91865 -0.00002 -0.00004 -0.00002 -0.00006 1.91859 A16 1.90269 -0.00001 -0.00008 0.00003 -0.00005 1.90264 A17 1.91856 0.00001 0.00003 -0.00003 0.00001 1.91856 A18 1.91860 0.00000 0.00001 0.00003 0.00004 1.91864 A19 1.90255 0.00000 0.00004 0.00000 0.00005 1.90260 A20 1.90260 0.00000 0.00001 0.00001 0.00002 1.90263 A21 1.91860 0.00000 -0.00001 -0.00003 -0.00004 1.91856 A22 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90260 A23 1.91854 0.00001 0.00005 0.00001 0.00006 1.91860 A24 1.91869 -0.00001 -0.00007 -0.00001 -0.00008 1.91861 A25 1.91068 0.00000 -0.00002 -0.00003 -0.00005 1.91063 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91067 0.00000 -0.00002 0.00000 -0.00002 1.91065 A28 1.91073 -0.00001 -0.00009 0.00002 -0.00007 1.91066 A29 1.91049 0.00000 0.00012 -0.00001 0.00011 1.91060 A30 1.91061 0.00000 0.00001 0.00001 0.00003 1.91063 D1 -1.04711 0.00000 0.00016 -0.00011 0.00005 -1.04706 D2 1.04743 0.00000 0.00003 -0.00010 -0.00007 1.04736 D3 -3.14138 0.00000 0.00003 -0.00008 -0.00005 -3.14143 D4 1.04732 0.00000 0.00015 -0.00015 0.00000 1.04732 D5 -3.14133 0.00000 0.00002 -0.00014 -0.00012 -3.14145 D6 -1.04695 0.00000 0.00002 -0.00012 -0.00009 -1.04705 D7 -3.14146 0.00000 0.00015 -0.00013 0.00002 -3.14144 D8 -1.04693 0.00000 0.00003 -0.00012 -0.00009 -1.04703 D9 1.04745 0.00000 0.00003 -0.00010 -0.00007 1.04738 D10 1.04724 0.00000 -0.00036 0.00001 -0.00035 1.04689 D11 -1.04722 0.00000 -0.00029 0.00001 -0.00028 -1.04751 D12 -3.14156 0.00000 -0.00032 -0.00002 -0.00034 3.14128 D13 -3.14156 0.00000 -0.00036 0.00001 -0.00035 3.14128 D14 1.04716 0.00000 -0.00028 0.00000 -0.00028 1.04688 D15 -1.04718 0.00000 -0.00032 -0.00002 -0.00034 -1.04751 D16 -1.04718 0.00000 -0.00033 0.00001 -0.00032 -1.04750 D17 3.14153 0.00000 -0.00025 0.00000 -0.00025 3.14128 D18 1.04720 0.00000 -0.00029 -0.00002 -0.00031 1.04689 D19 1.04715 0.00000 0.00002 -0.00001 0.00001 1.04717 D20 -3.14153 0.00000 -0.00006 -0.00003 -0.00009 3.14157 D21 -1.04726 0.00000 0.00004 -0.00002 0.00002 -1.04725 D22 3.14150 0.00000 0.00006 -0.00002 0.00004 3.14154 D23 -1.04718 0.00000 -0.00002 -0.00004 -0.00006 -1.04724 D24 1.04709 0.00000 0.00007 -0.00003 0.00004 1.04713 D25 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D26 1.04729 0.00000 -0.00009 0.00000 -0.00010 1.04720 D27 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D28 1.04730 0.00000 -0.00011 0.00002 -0.00009 1.04721 D29 -1.04709 0.00000 -0.00015 0.00006 -0.00009 -1.04717 D30 -3.14150 0.00000 -0.00011 0.00003 -0.00008 -3.14158 D31 -3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14158 D32 1.04721 0.00000 -0.00007 0.00005 -0.00001 1.04720 D33 -1.04720 0.00000 -0.00004 0.00003 -0.00001 -1.04721 D34 -1.04716 0.00000 -0.00007 0.00003 -0.00004 -1.04720 D35 -3.14154 0.00000 -0.00011 0.00007 -0.00004 -3.14158 D36 1.04723 0.00000 -0.00008 0.00004 -0.00003 1.04720 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000706 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-8.660803D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410337 0.929418 -1.483061 2 1 0 0.050066 1.961616 -1.490556 3 1 0 1.503594 0.933748 -1.490651 4 1 0 0.049968 0.419907 -2.380739 5 6 0 0.410225 0.929501 1.483069 6 1 0 0.050090 1.961756 1.490390 7 1 0 0.049643 0.420129 2.380748 8 1 0 1.503481 0.933655 1.490816 9 6 0 -2.011509 0.073028 -0.000109 10 1 0 -2.384046 -0.440918 -0.890266 11 1 0 -2.384114 -0.440942 0.890003 12 1 0 -2.384258 1.100820 -0.000155 13 6 0 0.410461 -1.639274 0.000105 14 1 0 1.503723 -1.647851 0.000183 15 1 0 0.050146 -2.161887 0.890244 16 1 0 0.050248 -2.161975 -0.890014 17 15 0 -0.195129 0.073169 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780240 0.000000 4 H 1.093294 1.780251 1.780258 0.000000 5 C 2.966131 3.168189 3.168357 3.913884 0.000000 6 H 3.168108 2.980946 3.472186 4.166886 1.093298 7 H 3.913885 4.166915 4.167194 4.761487 1.093301 8 H 3.168427 3.472420 2.981467 4.167203 1.093291 9 C 2.966122 3.168325 3.913885 3.168187 2.966169 10 H 3.168249 3.472380 4.167003 2.981100 3.913914 11 H 3.913857 4.167083 4.761466 4.166962 3.168308 12 H 3.168304 2.981308 4.167119 3.472215 3.168350 13 C 2.966135 3.913868 3.168238 3.168375 2.966106 14 H 3.168252 4.166974 2.981148 3.472437 3.168191 15 H 3.913883 4.761458 4.167029 4.167132 3.168246 16 H 3.168292 4.167092 3.472244 2.981338 3.913864 17 P 1.816370 2.418282 2.418320 2.418301 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780267 0.000000 8 H 1.780263 1.780262 0.000000 9 C 3.168449 3.168171 3.913910 0.000000 10 H 4.167179 4.166987 4.761499 1.093299 0.000000 11 H 3.472574 2.981097 4.167000 1.093298 1.780269 12 H 2.981441 3.472164 4.167188 1.093297 1.780240 13 C 3.913851 3.168404 3.168102 2.966128 3.168294 14 H 4.166896 3.472460 2.980966 3.913858 4.167054 15 H 4.167086 2.981344 3.472067 3.168280 3.472354 16 H 4.761457 4.167150 4.166913 3.168282 2.981246 17 P 2.418301 2.418324 2.418319 1.816380 2.418306 11 12 13 14 15 11 H 0.000000 12 H 1.780285 0.000000 13 C 3.168212 3.913895 0.000000 14 H 4.166976 4.761470 1.093295 0.000000 15 H 2.981153 4.167061 1.093297 1.780260 0.000000 16 H 3.472252 4.167074 1.093290 1.780271 1.780257 17 P 2.418282 2.418338 1.816369 2.418265 2.418301 16 17 16 H 0.000000 17 P 2.418303 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587637 -1.569681 -0.699996 2 1 0 0.954922 -2.219565 0.098776 3 1 0 -0.229863 -2.074173 -1.221982 4 1 0 1.399534 -1.381395 -1.407573 5 6 0 -1.347573 -0.327051 1.173174 6 1 0 -0.990051 -0.970834 1.981271 7 1 0 -1.706913 0.613379 1.599524 8 1 0 -2.175094 -0.824978 0.660765 9 6 0 1.367151 0.827316 0.863540 10 1 0 2.182907 1.027780 0.163783 11 1 0 1.021390 1.773664 1.288013 12 1 0 1.738579 0.189697 1.670251 13 6 0 -0.607229 1.069418 -1.336717 14 1 0 -1.430875 0.578276 -1.861769 15 1 0 -0.963020 2.016968 -0.923365 16 1 0 0.198454 1.271161 -2.047673 17 15 0 0.000008 0.000000 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090834 3.3090388 3.3089897 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809547615 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.996832 -0.045229 -0.031692 0.057239 Ang= -9.12 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827006403 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001747 0.000000327 -0.000002283 2 1 -0.000002629 0.000003959 -0.000002190 3 1 0.000001638 -0.000000124 0.000003689 4 1 -0.000000020 -0.000003501 0.000004503 5 6 -0.000006727 0.000006743 0.000002112 6 1 0.000001460 -0.000003356 0.000000388 7 1 0.000004156 -0.000001226 -0.000004620 8 1 0.000002264 0.000002765 -0.000001460 9 6 -0.000012884 0.000009140 -0.000000132 10 1 -0.000005488 0.000000587 0.000004101 11 1 -0.000004616 0.000003331 -0.000005411 12 1 0.000007379 -0.000002960 0.000004415 13 6 -0.000009215 0.000009149 0.000009215 14 1 -0.000001643 -0.000006966 -0.000001790 15 1 0.000002481 0.000008002 -0.000000716 16 1 -0.000001682 -0.000000278 0.000000834 17 15 0.000027272 -0.000025591 -0.000010655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027272 RMS 0.000007118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015607 RMS 0.000004215 Search for a local minimum. Step number 57 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 4.26D-06 DEPred=-8.66D-09 R=-4.92D+02 Trust test=-4.92D+02 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 ITU= -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 ITU= -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00607 0.00751 0.02306 0.02776 Eigenvalues --- 0.04565 0.05517 0.07275 0.08344 0.09196 Eigenvalues --- 0.09336 0.09815 0.10284 0.10903 0.11859 Eigenvalues --- 0.13039 0.14096 0.15097 0.16020 0.16920 Eigenvalues --- 0.18214 0.18757 0.21396 0.23138 0.26401 Eigenvalues --- 0.28036 0.28960 0.31358 0.35130 0.35925 Eigenvalues --- 0.37534 0.38116 0.38918 0.39870 0.42505 Eigenvalues --- 0.45189 0.49549 0.52380 0.57756 0.65367 Eigenvalues --- 0.68087 0.76910 1.00667 1.45575 1.96939 Eigenvalue 1 is 5.06D-06 Eigenvector: D4 D7 D6 D5 D1 1 -0.39221 -0.33679 -0.33087 -0.32675 -0.29927 D9 D8 D3 D2 D13 1 -0.27545 -0.27133 -0.23793 -0.23381 0.11903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.21966691D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99510 0.25443 0.85484 -0.97865 -0.12572 Iteration 1 RMS(Cart)= 0.00034646 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R2 2.06602 0.00000 0.00000 0.00003 0.00004 2.06606 R3 2.06603 0.00000 -0.00001 -0.00006 -0.00007 2.06596 R4 3.43244 0.00000 -0.00002 0.00017 0.00015 3.43259 R5 2.06603 0.00000 0.00001 -0.00006 -0.00005 2.06598 R6 2.06604 0.00000 0.00002 -0.00001 0.00001 2.06605 R7 2.06602 0.00000 -0.00002 -0.00002 -0.00004 2.06598 R8 3.43248 0.00000 0.00004 -0.00008 -0.00004 3.43244 R9 2.06604 0.00000 0.00002 -0.00001 0.00002 2.06605 R10 2.06603 0.00000 0.00000 0.00002 0.00001 2.06605 R11 2.06603 -0.00001 0.00000 0.00000 0.00000 2.06603 R12 3.43246 0.00002 -0.00001 -0.00009 -0.00010 3.43236 R13 2.06603 0.00000 0.00001 0.00002 0.00002 2.06605 R14 2.06603 -0.00001 0.00000 -0.00004 -0.00004 2.06599 R15 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R16 3.43244 -0.00001 0.00000 -0.00004 -0.00005 3.43239 A1 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A2 1.90260 0.00000 0.00000 0.00003 0.00003 1.90262 A3 1.91858 0.00000 0.00001 -0.00012 -0.00010 1.91848 A4 1.90260 0.00000 0.00003 0.00006 0.00009 1.90269 A5 1.91863 0.00000 -0.00004 -0.00015 -0.00020 1.91843 A6 1.91860 -0.00001 0.00001 0.00019 0.00020 1.91881 A7 1.90260 0.00000 -0.00002 0.00011 0.00009 1.90269 A8 1.90261 0.00000 0.00002 0.00009 0.00011 1.90272 A9 1.91858 0.00000 0.00005 0.00002 0.00007 1.91865 A10 1.90260 0.00000 0.00000 -0.00003 -0.00003 1.90257 A11 1.91860 0.00000 -0.00003 -0.00002 -0.00005 1.91855 A12 1.91861 0.00000 -0.00002 -0.00016 -0.00018 1.91843 A13 1.90261 -0.00001 -0.00003 -0.00006 -0.00009 1.90252 A14 1.90256 0.00000 -0.00001 0.00005 0.00003 1.90259 A15 1.91859 0.00001 0.00002 -0.00014 -0.00012 1.91848 A16 1.90264 0.00000 0.00001 -0.00011 -0.00010 1.90254 A17 1.91856 0.00001 0.00000 0.00027 0.00026 1.91882 A18 1.91864 -0.00001 0.00001 0.00000 0.00001 1.91865 A19 1.90260 0.00000 -0.00003 0.00000 -0.00003 1.90257 A20 1.90263 0.00000 0.00000 0.00006 0.00005 1.90268 A21 1.91856 0.00001 0.00001 -0.00005 -0.00003 1.91852 A22 1.90260 0.00000 0.00001 0.00000 0.00000 1.90261 A23 1.91860 -0.00001 -0.00004 0.00003 -0.00002 1.91859 A24 1.91861 0.00000 0.00006 -0.00003 0.00003 1.91864 A25 1.91063 0.00000 -0.00001 -0.00021 -0.00022 1.91041 A26 1.91063 0.00000 0.00004 -0.00001 0.00003 1.91065 A27 1.91065 0.00001 0.00003 -0.00001 0.00002 1.91067 A28 1.91066 0.00000 0.00002 0.00019 0.00021 1.91086 A29 1.91060 0.00000 -0.00007 0.00003 -0.00004 1.91057 A30 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 D1 -1.04706 0.00000 0.00004 -0.00075 -0.00071 -1.04777 D2 1.04736 0.00000 0.00008 -0.00066 -0.00058 1.04678 D3 -3.14143 0.00000 0.00011 -0.00065 -0.00054 3.14122 D4 1.04732 0.00000 0.00001 -0.00092 -0.00092 1.04640 D5 -3.14145 0.00000 0.00004 -0.00083 -0.00078 3.14095 D6 -1.04705 0.00000 0.00007 -0.00082 -0.00075 -1.04779 D7 -3.14144 0.00000 0.00002 -0.00083 -0.00081 3.14093 D8 -1.04703 0.00000 0.00006 -0.00073 -0.00068 -1.04770 D9 1.04738 0.00000 0.00009 -0.00073 -0.00064 1.04674 D10 1.04689 0.00000 0.00017 0.00007 0.00024 1.04714 D11 -1.04751 0.00000 0.00013 0.00010 0.00022 -1.04729 D12 3.14128 0.00000 0.00016 -0.00006 0.00011 3.14139 D13 3.14128 0.00000 0.00016 0.00021 0.00037 -3.14154 D14 1.04688 0.00000 0.00011 0.00023 0.00035 1.04722 D15 -1.04751 0.00000 0.00015 0.00008 0.00023 -1.04728 D16 -1.04750 0.00000 0.00013 0.00005 0.00018 -1.04732 D17 3.14128 0.00000 0.00008 0.00007 0.00016 3.14144 D18 1.04689 0.00000 0.00012 -0.00008 0.00005 1.04694 D19 1.04717 0.00000 0.00004 -0.00001 0.00003 1.04720 D20 3.14157 0.00000 0.00006 -0.00016 -0.00010 3.14147 D21 -1.04725 0.00000 -0.00002 0.00000 -0.00001 -1.04726 D22 3.14154 0.00000 0.00002 0.00000 0.00001 3.14156 D23 -1.04724 0.00000 0.00003 -0.00015 -0.00012 -1.04736 D24 1.04713 0.00000 -0.00004 0.00001 -0.00003 1.04710 D25 -1.04720 0.00000 0.00004 0.00002 0.00006 -1.04714 D26 1.04720 0.00000 0.00005 -0.00012 -0.00007 1.04713 D27 3.14157 0.00000 -0.00002 0.00004 0.00002 3.14159 D28 1.04721 0.00000 0.00010 -0.00026 -0.00016 1.04705 D29 -1.04717 0.00000 0.00013 -0.00002 0.00012 -1.04705 D30 -3.14158 0.00000 0.00016 -0.00027 -0.00011 3.14149 D31 3.14158 0.00000 0.00005 -0.00028 -0.00023 3.14135 D32 1.04720 0.00000 0.00008 -0.00003 0.00005 1.04725 D33 -1.04721 0.00000 0.00011 -0.00029 -0.00018 -1.04739 D34 -1.04720 0.00000 0.00006 -0.00028 -0.00022 -1.04742 D35 -3.14158 0.00000 0.00010 -0.00004 0.00006 -3.14152 D36 1.04720 0.00000 0.00012 -0.00029 -0.00017 1.04703 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001348 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-7.945699D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410327 0.929470 -1.483006 2 1 0 0.049535 1.961492 -1.490673 3 1 0 1.503607 0.934370 -1.489947 4 1 0 0.050681 0.419771 -2.380822 5 6 0 0.410394 0.929505 1.482944 6 1 0 0.050234 1.961720 1.490412 7 1 0 0.050149 0.420001 2.380690 8 1 0 1.503632 0.933581 1.490280 9 6 0 -2.011591 0.073000 -0.000119 10 1 0 -2.383985 -0.440956 -0.890341 11 1 0 -2.384500 -0.440953 0.889885 12 1 0 -2.384342 1.100791 -0.000191 13 6 0 0.410320 -1.639291 0.000171 14 1 0 1.503595 -1.647832 0.000166 15 1 0 0.050129 -2.161828 0.890378 16 1 0 0.050004 -2.162069 -0.889867 17 15 0 -0.195263 0.073127 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093312 1.780254 0.000000 4 H 1.093257 1.780244 1.780298 0.000000 5 C 2.965950 3.168219 3.167526 3.913809 0.000000 6 H 3.168031 2.981085 3.471351 4.167020 1.093270 7 H 3.913749 4.166971 4.166407 4.761512 1.093306 8 H 3.167927 3.472330 2.980227 4.166592 1.093270 9 C 2.966173 3.168026 3.913842 3.168747 2.966326 10 H 3.168201 3.471912 4.167063 2.981607 3.913974 11 H 3.914043 4.166932 4.761564 4.167550 3.168802 12 H 3.168323 2.980956 4.166919 3.472827 3.168529 13 C 2.966201 3.913875 3.168511 3.168312 2.966029 14 H 3.168204 4.167026 2.981309 3.472038 3.168025 15 H 3.913926 4.761425 4.167132 4.167181 3.168164 16 H 3.168479 4.167099 3.472894 2.981416 3.913814 17 P 1.816451 2.418280 2.418257 2.418504 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780306 0.000000 8 H 1.780291 1.780227 0.000000 9 C 3.168606 3.168506 3.913908 0.000000 10 H 4.167283 4.167240 4.761330 1.093307 0.000000 11 H 3.472952 2.981821 4.167420 1.093305 1.780225 12 H 2.981653 3.472580 4.167230 1.093297 1.780267 13 C 3.913791 3.168167 3.167874 2.966074 3.168147 14 H 4.166768 3.472079 2.980626 3.913795 4.166873 15 H 4.166976 2.981086 3.471903 3.168301 3.472358 16 H 4.761445 4.166969 4.166675 3.168178 2.981028 17 P 2.418316 2.418271 2.418147 1.816327 2.418174 11 12 13 14 15 11 H 0.000000 12 H 1.780227 0.000000 13 C 3.168379 3.913846 0.000000 14 H 4.167186 4.761406 1.093308 0.000000 15 H 2.981414 4.167067 1.093275 1.780234 0.000000 16 H 3.472257 4.166992 1.093294 1.780317 1.780245 17 P 2.418441 2.418297 1.816345 2.418226 2.418251 16 17 16 H 0.000000 17 P 2.418304 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779137 -1.238002 -1.076813 2 1 0 -0.994867 -2.145212 -0.506086 3 1 0 -1.713731 -0.842468 -1.483531 4 1 0 -0.108634 -1.488172 -1.903283 5 6 0 -1.124670 0.406664 1.367065 6 1 0 -1.342800 -0.492065 1.950113 7 1 0 -0.662892 1.151795 2.020410 8 1 0 -2.060473 0.810713 0.971773 9 6 0 1.550079 -0.669580 0.669563 10 1 0 2.232738 -0.917062 -0.147780 11 1 0 2.025826 0.069909 1.319284 12 1 0 1.345819 -1.573831 1.249138 13 6 0 0.353609 1.500896 -0.959881 14 1 0 -0.574959 1.910302 -1.366663 15 1 0 0.822842 2.251590 -0.318375 16 1 0 1.030425 1.264549 -1.785322 17 15 0 0.000095 0.000005 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093425 3.3091008 3.3087359 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6818415757 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.905946 -0.126179 -0.067051 0.398555 Ang= -50.10 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010617 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006128 0.000005543 0.000056093 2 1 0.000002964 -0.000002499 -0.000002127 3 1 -0.000014009 -0.000003776 -0.000006359 4 1 -0.000006447 -0.000012826 -0.000012538 5 6 -0.000025699 -0.000039119 0.000018119 6 1 -0.000002669 0.000010028 0.000002482 7 1 0.000002548 0.000012567 -0.000005549 8 1 0.000016711 0.000018455 0.000012322 9 6 -0.000034923 -0.000004382 -0.000002916 10 1 0.000001555 0.000008500 0.000005671 11 1 0.000017231 0.000001633 -0.000003791 12 1 0.000001209 -0.000003149 -0.000004633 13 6 0.000018436 0.000001330 -0.000005531 14 1 -0.000011553 -0.000004714 -0.000009268 15 1 -0.000005189 -0.000007533 0.000010495 16 1 0.000006257 -0.000001738 -0.000000305 17 15 0.000027452 0.000021681 -0.000052164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056093 RMS 0.000016535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038813 RMS 0.000009575 Search for a local minimum. Step number 58 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -4.21D-06 DEPred=-7.95D-09 R= 5.30D+02 TightC=F SS= 1.41D+00 RLast= 2.41D-03 DXNew= 8.4090D-02 7.2426D-03 Trust test= 5.30D+02 RLast= 2.41D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 ITU= 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 ITU= 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00339 0.01578 0.02082 0.02912 Eigenvalues --- 0.03861 0.04536 0.06021 0.08188 0.08902 Eigenvalues --- 0.09143 0.09681 0.09784 0.10251 0.11304 Eigenvalues --- 0.11664 0.12369 0.12802 0.14432 0.14780 Eigenvalues --- 0.16939 0.18157 0.19344 0.20338 0.22819 Eigenvalues --- 0.24290 0.26263 0.27909 0.32204 0.35283 Eigenvalues --- 0.36906 0.37236 0.38185 0.40931 0.41698 Eigenvalues --- 0.43806 0.44494 0.48866 0.54956 0.61679 Eigenvalues --- 0.62582 0.75985 0.98615 1.18027 1.54931 Eigenvalue 1 is 2.38D-05 Eigenvector: D3 D30 D9 D29 D6 1 -0.24557 -0.23872 -0.23745 -0.21900 -0.21282 D13 D36 D1 D15 D10 1 -0.19748 -0.19548 -0.18916 -0.18914 -0.18854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.58021784D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.18446 0.27950 0.22637 0.10220 0.20747 Iteration 1 RMS(Cart)= 0.00029222 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 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 -0.00001 0.00001 0.00000 2.06603 R2 2.06606 -0.00001 -0.00003 0.00001 -0.00002 2.06604 R3 2.06596 0.00002 0.00006 0.00000 0.00005 2.06601 R4 3.43259 -0.00004 -0.00014 -0.00001 -0.00016 3.43244 R5 2.06598 0.00001 0.00005 0.00000 0.00004 2.06602 R6 2.06605 -0.00001 -0.00001 -0.00001 -0.00001 2.06604 R7 2.06598 0.00002 0.00003 0.00001 0.00003 2.06601 R8 3.43244 0.00002 0.00003 0.00002 0.00005 3.43250 R9 2.06605 -0.00001 -0.00001 0.00000 0.00000 2.06605 R10 2.06605 -0.00001 -0.00002 -0.00001 -0.00003 2.06602 R11 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R12 3.43236 0.00001 0.00008 0.00001 0.00009 3.43245 R13 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06603 R14 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R15 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R16 3.43239 0.00001 0.00004 -0.00002 0.00003 3.43242 A1 1.90257 0.00000 0.00001 0.00001 0.00003 1.90259 A2 1.90262 0.00000 -0.00002 -0.00001 -0.00002 1.90260 A3 1.91848 0.00001 0.00010 -0.00002 0.00008 1.91856 A4 1.90269 0.00000 -0.00006 0.00000 -0.00006 1.90263 A5 1.91843 0.00001 0.00018 -0.00002 0.00015 1.91859 A6 1.91881 -0.00001 -0.00022 0.00004 -0.00018 1.91862 A7 1.90269 -0.00001 -0.00009 0.00000 -0.00009 1.90261 A8 1.90272 -0.00001 -0.00009 -0.00001 -0.00010 1.90262 A9 1.91865 0.00000 -0.00002 -0.00003 -0.00005 1.91859 A10 1.90257 -0.00001 0.00004 -0.00002 0.00002 1.90259 A11 1.91855 0.00001 0.00004 0.00000 0.00004 1.91859 A12 1.91843 0.00003 0.00012 0.00006 0.00018 1.91861 A13 1.90252 0.00001 0.00006 -0.00001 0.00005 1.90257 A14 1.90259 0.00000 -0.00002 0.00002 0.00000 1.90260 A15 1.91848 0.00001 0.00011 0.00001 0.00012 1.91860 A16 1.90254 0.00001 0.00009 -0.00001 0.00008 1.90262 A17 1.91882 -0.00002 -0.00021 0.00000 -0.00021 1.91861 A18 1.91865 0.00000 -0.00003 -0.00001 -0.00003 1.91861 A19 1.90257 0.00000 0.00002 0.00000 0.00001 1.90258 A20 1.90268 -0.00001 -0.00005 0.00000 -0.00005 1.90262 A21 1.91852 0.00001 0.00004 0.00000 0.00004 1.91856 A22 1.90261 0.00000 0.00000 0.00000 -0.00001 1.90260 A23 1.91859 0.00000 0.00000 -0.00001 -0.00001 1.91857 A24 1.91864 0.00000 -0.00001 0.00002 0.00002 1.91865 A25 1.91041 0.00001 0.00020 -0.00001 0.00019 1.91060 A26 1.91065 0.00000 -0.00003 0.00002 -0.00001 1.91064 A27 1.91067 -0.00001 -0.00001 0.00000 -0.00001 1.91066 A28 1.91086 -0.00001 -0.00016 -0.00004 -0.00020 1.91067 A29 1.91057 0.00001 0.00001 0.00000 0.00002 1.91058 A30 1.91064 0.00000 -0.00002 0.00002 0.00001 1.91065 D1 -1.04777 0.00001 0.00059 -0.00001 0.00058 -1.04719 D2 1.04678 -0.00001 0.00050 -0.00006 0.00045 1.04723 D3 3.14122 0.00000 0.00046 -0.00001 0.00045 -3.14152 D4 1.04640 0.00001 0.00078 -0.00002 0.00076 1.04716 D5 3.14095 0.00000 0.00070 -0.00007 0.00063 3.14158 D6 -1.04779 0.00000 0.00065 -0.00002 0.00063 -1.04717 D7 3.14093 0.00001 0.00068 -0.00001 0.00067 -3.14158 D8 -1.04770 0.00000 0.00060 -0.00006 0.00054 -1.04716 D9 1.04674 0.00000 0.00055 -0.00001 0.00054 1.04728 D10 1.04714 0.00000 -0.00014 0.00006 -0.00008 1.04706 D11 -1.04729 0.00000 -0.00013 0.00007 -0.00006 -1.04735 D12 3.14139 0.00000 -0.00002 0.00006 0.00004 3.14144 D13 -3.14154 0.00000 -0.00024 0.00004 -0.00019 3.14145 D14 1.04722 0.00000 -0.00023 0.00005 -0.00018 1.04705 D15 -1.04728 0.00000 -0.00012 0.00004 -0.00007 -1.04736 D16 -1.04732 0.00001 -0.00009 0.00006 -0.00003 -1.04736 D17 3.14144 0.00001 -0.00008 0.00006 -0.00002 3.14142 D18 1.04694 0.00001 0.00003 0.00006 0.00008 1.04702 D19 1.04720 0.00000 -0.00003 0.00004 0.00001 1.04720 D20 3.14147 0.00000 0.00010 0.00001 0.00012 3.14158 D21 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 D22 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14157 D23 -1.04736 0.00000 0.00011 0.00000 0.00012 -1.04724 D24 1.04710 0.00000 0.00002 0.00000 0.00002 1.04712 D25 -1.04714 0.00000 -0.00006 0.00001 -0.00005 -1.04719 D26 1.04713 0.00000 0.00007 -0.00001 0.00006 1.04719 D27 3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14155 D28 1.04705 0.00000 0.00014 0.00007 0.00021 1.04726 D29 -1.04705 -0.00001 -0.00011 0.00008 -0.00003 -1.04708 D30 3.14149 0.00000 0.00008 0.00012 0.00020 -3.14149 D31 3.14135 0.00000 0.00018 0.00006 0.00025 -3.14159 D32 1.04725 -0.00001 -0.00007 0.00007 0.00001 1.04726 D33 -1.04739 0.00000 0.00013 0.00010 0.00023 -1.04716 D34 -1.04742 0.00000 0.00018 0.00006 0.00024 -1.04718 D35 -3.14152 -0.00001 -0.00007 0.00008 0.00000 -3.14152 D36 1.04703 0.00000 0.00012 0.00011 0.00023 1.04725 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.001126 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-2.717363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410338 0.929417 -1.483065 2 1 0 0.049967 1.961586 -1.490592 3 1 0 1.503604 0.933838 -1.490534 4 1 0 0.050085 0.419865 -2.380755 5 6 0 0.410253 0.929491 1.483040 6 1 0 0.050013 1.961703 1.490461 7 1 0 0.049813 0.420022 2.380719 8 1 0 1.503506 0.933749 1.490694 9 6 0 -2.011522 0.073047 -0.000111 10 1 0 -2.384082 -0.440918 -0.890257 11 1 0 -2.384173 -0.440900 0.889987 12 1 0 -2.384228 1.100847 -0.000150 13 6 0 0.410438 -1.639274 0.000108 14 1 0 1.503703 -1.647860 0.000260 15 1 0 0.050079 -2.161857 0.890238 16 1 0 0.050282 -2.162014 -0.890013 17 15 0 -0.195148 0.073159 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093300 1.780260 0.000000 4 H 1.093285 1.780252 1.780274 0.000000 5 C 2.966105 3.168203 3.168213 3.913866 0.000000 6 H 3.168171 2.981053 3.472141 4.166963 1.093293 7 H 3.913858 4.166949 4.167026 4.761474 1.093299 8 H 3.168325 3.472361 2.981228 4.167089 1.093288 9 C 2.966130 3.168257 3.913877 3.168276 2.966181 10 H 3.168283 3.472323 4.167059 2.981225 3.913932 11 H 3.913877 4.167030 4.761469 4.167047 3.168360 12 H 3.168284 2.981207 4.167058 3.472305 3.168334 13 C 2.966138 3.913863 3.168269 3.168346 2.966082 14 H 3.168289 4.167024 2.981213 3.472424 3.168124 15 H 3.913863 4.761421 4.167029 4.167095 3.168213 16 H 3.168327 4.167106 3.472329 2.981344 3.913868 17 P 1.816368 2.418268 2.418292 2.418307 1.816399 6 7 8 9 10 6 H 0.000000 7 H 1.780264 0.000000 8 H 1.780262 1.780247 0.000000 9 C 3.168399 3.168256 3.913915 0.000000 10 H 4.167159 4.167054 4.761510 1.093306 0.000000 11 H 3.472511 2.981235 4.167080 1.093291 1.780243 12 H 2.981363 3.472264 4.167135 1.093290 1.780260 13 C 3.913834 3.168290 3.168137 2.966132 3.168304 14 H 4.166877 3.472249 2.980957 3.913864 4.167086 15 H 4.167015 2.981213 3.472143 3.168235 3.472309 16 H 4.761481 4.167085 4.166939 3.168353 2.981326 17 P 2.418317 2.418320 2.418324 1.816374 2.418308 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168255 3.913876 0.000000 14 H 4.167007 4.761450 1.093298 0.000000 15 H 2.981153 4.166999 1.093290 1.780246 0.000000 16 H 3.472349 4.167129 1.093291 1.780273 1.780251 17 P 2.418308 2.418308 1.816360 2.418265 2.418265 16 17 16 H 0.000000 17 P 2.418328 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101269 -1.594013 -0.864912 2 1 0 0.413311 -2.376738 -0.168298 3 1 0 -0.875810 -1.855474 -1.279954 4 1 0 0.828598 -1.530885 -1.678717 5 6 0 -1.210967 -0.118793 1.348578 6 1 0 -0.905656 -0.894148 2.056320 7 1 0 -1.277807 0.837280 1.874659 8 1 0 -2.194723 -0.372592 0.944737 9 6 0 1.628789 0.422141 0.684196 10 1 0 2.363878 0.495569 -0.121764 11 1 0 1.576316 1.381023 1.206763 12 1 0 1.948641 -0.350341 1.388647 13 6 0 -0.519120 1.290656 -1.167857 14 1 0 -1.499388 1.043857 -1.584350 15 1 0 -0.582509 2.253916 -0.654637 16 1 0 0.204958 1.368549 -1.983289 17 15 0 0.000024 0.000003 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091126 3.3090565 3.3089673 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812788060 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.952291 0.070997 -0.001158 -0.296817 Ang= 35.54 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009942 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002828 0.000005867 0.000007012 2 1 0.000002114 -0.000001229 -0.000002681 3 1 -0.000008925 0.000000274 0.000002024 4 1 0.000002117 -0.000001574 -0.000006688 5 6 -0.000014542 0.000006900 0.000008653 6 1 0.000000500 -0.000002555 -0.000000492 7 1 -0.000001232 0.000002667 -0.000006027 8 1 0.000005853 0.000005088 0.000001383 9 6 -0.000003868 -0.000005949 -0.000009414 10 1 0.000004580 0.000004063 0.000005747 11 1 0.000000598 0.000001588 0.000004298 12 1 0.000000342 0.000000779 -0.000000039 13 6 0.000008582 0.000006437 0.000008161 14 1 -0.000004368 -0.000001947 -0.000000777 15 1 -0.000000108 -0.000000201 0.000000966 16 1 0.000001477 0.000000470 -0.000001254 17 15 0.000004052 -0.000020679 -0.000010872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020679 RMS 0.000005760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009442 RMS 0.000003194 Search for a local minimum. Step number 59 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 6.75D-07 DEPred=-2.72D-08 R=-2.48D+01 Trust test=-2.48D+01 RLast= 1.97D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 ITU= 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 ITU= 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00229 0.00324 0.01660 0.02468 Eigenvalues --- 0.03856 0.04254 0.06164 0.07187 0.08300 Eigenvalues --- 0.08929 0.09367 0.09930 0.10626 0.10765 Eigenvalues --- 0.10968 0.12049 0.13366 0.14165 0.15574 Eigenvalues --- 0.17459 0.19713 0.20150 0.22636 0.23795 Eigenvalues --- 0.24121 0.27631 0.31709 0.32523 0.36023 Eigenvalues --- 0.37103 0.37572 0.38303 0.40749 0.41197 Eigenvalues --- 0.43486 0.44973 0.47178 0.58164 0.62656 Eigenvalues --- 0.67066 0.76970 1.02639 1.26725 1.61690 Eigenvalue 1 is 1.77D-05 Eigenvector: D2 D8 D5 D3 D9 1 0.35260 0.33071 0.32406 0.25010 0.22821 D6 D1 D7 D4 D17 1 0.22156 0.21939 0.19749 0.19085 -0.18856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.36203944D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.72790 -0.61389 -0.84499 -1.22094 -0.04808 Iteration 1 RMS(Cart)= 0.00093961 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00001 0.00022 0.00023 2.06626 R2 2.06604 -0.00001 0.00002 0.00008 0.00011 2.06615 R3 2.06601 0.00001 0.00000 -0.00002 -0.00001 2.06600 R4 3.43244 0.00000 -0.00003 -0.00007 -0.00010 3.43234 R5 2.06602 0.00000 -0.00003 -0.00024 -0.00027 2.06575 R6 2.06604 -0.00001 -0.00004 -0.00013 -0.00017 2.06586 R7 2.06601 0.00001 0.00005 0.00003 0.00008 2.06609 R8 3.43250 0.00001 0.00001 0.00011 0.00012 3.43261 R9 2.06605 -0.00001 -0.00002 0.00012 0.00009 2.06614 R10 2.06602 0.00000 -0.00003 0.00001 -0.00001 2.06601 R11 2.06602 0.00000 -0.00001 0.00018 0.00017 2.06619 R12 3.43245 0.00000 0.00005 0.00040 0.00045 3.43290 R13 2.06603 -0.00001 -0.00001 0.00019 0.00018 2.06621 R14 2.06602 0.00000 0.00000 0.00020 0.00020 2.06622 R15 2.06602 0.00000 0.00005 0.00031 0.00036 2.06638 R16 3.43242 0.00000 -0.00002 -0.00051 -0.00053 3.43189 A1 1.90259 0.00000 0.00005 0.00041 0.00046 1.90305 A2 1.90260 0.00000 -0.00003 0.00000 -0.00003 1.90257 A3 1.91856 0.00000 -0.00008 -0.00008 -0.00016 1.91840 A4 1.90263 0.00000 -0.00004 0.00011 0.00007 1.90270 A5 1.91859 0.00000 -0.00001 -0.00052 -0.00054 1.91805 A6 1.91862 0.00001 0.00011 0.00009 0.00020 1.91882 A7 1.90261 0.00000 0.00002 0.00018 0.00020 1.90281 A8 1.90262 0.00000 -0.00006 -0.00024 -0.00030 1.90232 A9 1.91859 0.00000 -0.00014 -0.00044 -0.00059 1.91800 A10 1.90259 0.00000 -0.00006 -0.00034 -0.00040 1.90219 A11 1.91859 0.00000 0.00002 0.00020 0.00022 1.91881 A12 1.91861 0.00000 0.00023 0.00063 0.00086 1.91947 A13 1.90257 0.00000 0.00001 0.00006 0.00007 1.90264 A14 1.90260 0.00000 0.00009 0.00060 0.00068 1.90328 A15 1.91860 0.00000 0.00001 0.00010 0.00010 1.91870 A16 1.90262 0.00000 -0.00005 -0.00006 -0.00012 1.90250 A17 1.91861 0.00000 -0.00002 -0.00021 -0.00023 1.91838 A18 1.91861 0.00000 -0.00002 -0.00047 -0.00049 1.91812 A19 1.90258 0.00000 0.00003 0.00005 0.00008 1.90267 A20 1.90262 0.00000 -0.00001 0.00008 0.00007 1.90270 A21 1.91856 0.00000 -0.00001 0.00000 0.00000 1.91856 A22 1.90260 0.00000 -0.00002 -0.00024 -0.00026 1.90234 A23 1.91857 0.00000 0.00001 0.00029 0.00030 1.91887 A24 1.91865 0.00000 0.00000 -0.00019 -0.00019 1.91847 A25 1.91060 0.00000 0.00000 -0.00007 -0.00008 1.91052 A26 1.91064 0.00000 0.00003 -0.00023 -0.00020 1.91044 A27 1.91066 0.00000 0.00000 -0.00014 -0.00015 1.91051 A28 1.91067 -0.00001 -0.00019 -0.00073 -0.00092 1.90975 A29 1.91058 0.00000 0.00010 0.00052 0.00061 1.91120 A30 1.91065 0.00000 0.00007 0.00066 0.00073 1.91138 D1 -1.04719 0.00000 0.00012 -0.00027 -0.00015 -1.04734 D2 1.04723 0.00000 -0.00009 -0.00135 -0.00144 1.04578 D3 -3.14152 0.00000 0.00001 -0.00077 -0.00076 3.14090 D4 1.04716 0.00000 0.00013 -0.00015 -0.00002 1.04714 D5 3.14158 0.00000 -0.00009 -0.00123 -0.00131 3.14027 D6 -1.04717 0.00000 0.00001 -0.00064 -0.00063 -1.04780 D7 -3.14158 0.00000 0.00014 -0.00028 -0.00014 3.14147 D8 -1.04716 -0.00001 -0.00008 -0.00136 -0.00144 -1.04860 D9 1.04728 0.00000 0.00003 -0.00078 -0.00075 1.04652 D10 1.04706 0.00000 -0.00012 -0.00022 -0.00034 1.04672 D11 -1.04735 0.00000 -0.00004 0.00056 0.00052 -1.04682 D12 3.14144 0.00000 -0.00007 -0.00012 -0.00019 3.14124 D13 3.14145 0.00000 -0.00018 -0.00015 -0.00033 3.14113 D14 1.04705 0.00000 -0.00010 0.00063 0.00053 1.04758 D15 -1.04736 0.00000 -0.00013 -0.00005 -0.00018 -1.04754 D16 -1.04736 0.00000 -0.00010 -0.00004 -0.00014 -1.04750 D17 3.14142 0.00000 -0.00002 0.00073 0.00072 -3.14104 D18 1.04702 0.00000 -0.00005 0.00005 0.00000 1.04702 D19 1.04720 0.00000 0.00010 0.00050 0.00060 1.04780 D20 3.14158 0.00000 0.00000 -0.00018 -0.00019 3.14140 D21 -1.04724 0.00000 0.00005 0.00041 0.00045 -1.04679 D22 3.14157 0.00000 0.00010 0.00050 0.00060 -3.14102 D23 -1.04724 0.00000 0.00000 -0.00018 -0.00018 -1.04743 D24 1.04712 0.00000 0.00004 0.00041 0.00045 1.04758 D25 -1.04719 0.00000 0.00000 -0.00001 0.00000 -1.04719 D26 1.04719 0.00000 -0.00010 -0.00069 -0.00078 1.04640 D27 3.14155 0.00000 -0.00005 -0.00009 -0.00014 3.14141 D28 1.04726 0.00000 0.00012 0.00089 0.00101 1.04827 D29 -1.04708 0.00000 0.00007 0.00075 0.00082 -1.04626 D30 -3.14149 0.00000 0.00020 0.00092 0.00112 -3.14038 D31 -3.14159 0.00000 0.00016 0.00114 0.00130 -3.14029 D32 1.04726 0.00000 0.00011 0.00100 0.00111 1.04836 D33 -1.04716 0.00000 0.00023 0.00117 0.00141 -1.04575 D34 -1.04718 0.00000 0.00014 0.00090 0.00104 -1.04614 D35 -3.14152 0.00000 0.00009 0.00077 0.00085 -3.14066 D36 1.04725 0.00000 0.00021 0.00094 0.00115 1.04840 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002455 0.000006 NO RMS Displacement 0.000940 0.000004 NO Predicted change in Energy=-2.055654D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410302 0.928933 -1.483102 2 1 0 0.049099 1.960939 -1.490740 3 1 0 1.503628 0.933696 -1.489884 4 1 0 0.050703 0.419131 -2.380903 5 6 0 0.409858 0.929537 1.482927 6 1 0 0.049059 1.961407 1.489377 7 1 0 0.049474 0.420431 2.380724 8 1 0 1.503140 0.934761 1.491593 9 6 0 -2.011526 0.073514 0.000327 10 1 0 -2.384761 -0.440492 -0.889573 11 1 0 -2.383994 -0.439989 0.890748 12 1 0 -2.383143 1.101805 0.000704 13 6 0 0.410816 -1.639536 -0.000400 14 1 0 1.504175 -1.647966 0.000598 15 1 0 0.049718 -2.163050 0.889011 16 1 0 0.051292 -2.161764 -0.891313 17 15 0 -0.194914 0.072547 -0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093418 0.000000 3 H 1.093357 1.780697 0.000000 4 H 1.093278 1.780328 1.780360 0.000000 5 C 2.966029 3.168064 3.167642 3.913910 0.000000 6 H 3.167354 2.980117 3.471016 4.166256 1.093148 7 H 3.913812 4.166700 4.166486 4.761627 1.093208 8 H 3.169091 3.472979 2.981477 4.167934 1.093329 9 C 2.966067 3.167306 3.913687 3.168990 2.965464 10 H 3.168593 3.471591 4.167533 2.982365 3.913518 11 H 3.913720 4.166039 4.761095 4.167678 3.167316 12 H 3.167792 2.979651 4.166185 3.472997 3.166625 13 C 2.965710 3.913486 3.167700 3.167741 2.966546 14 H 3.168333 4.167196 2.981026 3.472321 3.168336 15 H 3.913732 4.761354 4.166873 4.166533 3.169627 16 H 3.167256 4.166053 3.471230 2.979916 3.914298 17 P 1.816315 2.418180 2.417871 2.418410 1.816461 6 7 8 9 10 6 H 0.000000 7 H 1.780198 0.000000 8 H 1.779988 1.779953 0.000000 9 C 3.166610 3.167706 3.913885 0.000000 10 H 4.165573 4.166716 4.762042 1.093356 0.000000 11 H 3.470563 2.980289 4.166625 1.093283 1.780320 12 H 2.978367 3.470791 4.165795 1.093381 1.780807 13 C 3.913706 3.169193 3.169577 2.966864 3.169162 14 H 4.166701 3.472668 2.982205 3.914543 4.168239 15 H 4.167923 2.983217 3.474475 3.168707 3.472355 16 H 4.761116 4.168208 4.168281 3.169654 2.982807 17 P 2.417816 2.418478 2.419076 1.816611 2.418638 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 C 3.169231 3.914225 0.000000 14 H 4.167666 4.761563 1.093392 0.000000 15 H 2.981928 4.167395 1.093394 1.780459 0.000000 16 H 3.474316 4.168099 1.093483 1.780551 1.780324 17 P 2.418338 2.418205 1.816078 2.418072 2.418315 16 17 16 H 0.000000 17 P 2.418065 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537536 -1.467918 0.924583 2 1 0 0.333508 -2.003284 1.312174 3 1 0 -1.173545 -1.168157 1.761880 4 1 0 -1.102998 -2.135373 0.268829 5 6 0 0.936983 1.099582 1.100835 6 1 0 1.814705 0.576582 1.489483 7 1 0 1.264690 1.986179 0.551600 8 1 0 0.308973 1.412514 1.939312 9 6 0 1.056700 -0.510949 -1.386299 10 1 0 0.500384 -1.173659 -2.054697 11 1 0 1.384935 0.367682 -1.948026 12 1 0 1.935389 -1.040769 -1.008572 13 6 0 -1.455668 0.878943 -0.638975 14 1 0 -2.096329 1.190909 0.190323 15 1 0 -1.140994 1.764042 -1.198521 16 1 0 -2.025755 0.222617 -1.302255 17 15 0 -0.000389 0.000185 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103282 3.3085546 3.3083521 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810431546 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.726887 0.343378 -0.572034 0.162800 Ang= 86.75 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008257 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028234 0.000061790 0.000029540 2 1 0.000060566 -0.000072621 -0.000007912 3 1 -0.000043184 0.000043447 -0.000039298 4 1 -0.000003467 -0.000008417 -0.000000242 5 6 0.000117790 -0.000058539 -0.000039638 6 1 -0.000042416 0.000091651 0.000033504 7 1 -0.000053924 -0.000023475 0.000031917 8 1 -0.000022504 -0.000029490 -0.000059377 9 6 0.000090024 -0.000034929 0.000004793 10 1 -0.000003547 0.000058025 0.000031971 11 1 -0.000016939 -0.000010551 0.000000810 12 1 0.000002066 -0.000067673 -0.000043117 13 6 -0.000017534 -0.000194500 -0.000029092 14 1 -0.000064010 -0.000007494 -0.000008124 15 1 0.000028478 0.000043907 -0.000042628 16 1 0.000054906 0.000054071 0.000092111 17 15 -0.000114539 0.000154799 0.000044783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194500 RMS 0.000059624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119645 RMS 0.000037464 Search for a local minimum. Step number 60 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 1.68D-06 DEPred=-2.06D-08 R=-8.20D+01 Trust test=-8.20D+01 RLast= 5.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 ITU= -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 ITU= 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00168 0.00521 0.02678 0.03169 Eigenvalues --- 0.03785 0.04289 0.05177 0.05876 0.08361 Eigenvalues --- 0.08769 0.09340 0.09628 0.10279 0.10806 Eigenvalues --- 0.11121 0.11485 0.12716 0.13239 0.13820 Eigenvalues --- 0.16244 0.17210 0.18616 0.20012 0.21663 Eigenvalues --- 0.22051 0.25355 0.27241 0.31725 0.35219 Eigenvalues --- 0.36978 0.37204 0.38175 0.40068 0.40950 Eigenvalues --- 0.41743 0.45636 0.46407 0.53882 0.60171 Eigenvalues --- 0.62496 0.72842 0.98404 1.18423 1.59530 Eigenvalue 1 is 8.09D-05 Eigenvector: D2 D3 D1 D5 D6 1 -0.30958 -0.30797 -0.30658 -0.26934 -0.26774 D4 D8 D9 D7 D17 1 -0.26634 -0.25495 -0.25335 -0.25195 0.15502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.46627034D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05702 0.99958 0.04785 -0.08218 -0.02226 Iteration 1 RMS(Cart)= 0.00086178 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06626 -0.00009 -0.00021 0.00000 -0.00022 2.06604 R2 2.06615 -0.00004 -0.00010 -0.00004 -0.00014 2.06601 R3 2.06600 0.00001 0.00001 0.00005 0.00005 2.06605 R4 3.43234 0.00004 0.00010 -0.00004 0.00006 3.43240 R5 2.06575 0.00010 0.00025 0.00006 0.00032 2.06607 R6 2.06586 0.00006 0.00016 0.00000 0.00016 2.06602 R7 2.06609 -0.00002 -0.00007 0.00002 -0.00006 2.06604 R8 3.43261 -0.00004 -0.00011 0.00006 -0.00006 3.43256 R9 2.06614 -0.00005 -0.00009 -0.00003 -0.00012 2.06603 R10 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R11 2.06619 -0.00007 -0.00016 -0.00005 -0.00021 2.06598 R12 3.43290 -0.00007 -0.00043 0.00000 -0.00043 3.43247 R13 2.06621 -0.00006 -0.00017 0.00001 -0.00015 2.06606 R14 2.06622 -0.00007 -0.00019 -0.00001 -0.00020 2.06601 R15 2.06638 -0.00012 -0.00034 -0.00003 -0.00037 2.06601 R16 3.43189 0.00010 0.00050 -0.00004 0.00046 3.43235 A1 1.90305 -0.00005 -0.00043 -0.00002 -0.00045 1.90261 A2 1.90257 0.00000 0.00003 -0.00007 -0.00004 1.90253 A3 1.91840 0.00002 0.00015 -0.00009 0.00005 1.91845 A4 1.90270 -0.00002 -0.00006 -0.00009 -0.00015 1.90255 A5 1.91805 0.00008 0.00049 0.00005 0.00054 1.91860 A6 1.91882 -0.00003 -0.00018 0.00021 0.00004 1.91886 A7 1.90281 -0.00002 -0.00018 -0.00007 -0.00025 1.90255 A8 1.90232 0.00003 0.00029 -0.00004 0.00024 1.90256 A9 1.91800 0.00005 0.00056 -0.00002 0.00053 1.91854 A10 1.90219 0.00006 0.00037 0.00007 0.00045 1.90264 A11 1.91881 -0.00003 -0.00021 -0.00001 -0.00022 1.91859 A12 1.91947 -0.00009 -0.00082 0.00007 -0.00075 1.91872 A13 1.90264 -0.00001 -0.00007 0.00000 -0.00007 1.90256 A14 1.90328 -0.00004 -0.00064 0.00002 -0.00062 1.90266 A15 1.91870 0.00002 -0.00010 -0.00002 -0.00013 1.91857 A16 1.90250 0.00000 0.00010 0.00008 0.00018 1.90268 A17 1.91838 0.00002 0.00023 -0.00002 0.00022 1.91860 A18 1.91812 0.00002 0.00047 -0.00006 0.00040 1.91852 A19 1.90267 0.00000 -0.00008 0.00001 -0.00007 1.90260 A20 1.90270 -0.00002 -0.00007 -0.00004 -0.00011 1.90259 A21 1.91856 0.00001 0.00000 0.00004 0.00004 1.91860 A22 1.90234 0.00001 0.00025 0.00004 0.00029 1.90263 A23 1.91887 -0.00002 -0.00028 -0.00006 -0.00034 1.91853 A24 1.91847 0.00002 0.00018 0.00002 0.00019 1.91866 A25 1.91052 -0.00002 0.00006 -0.00007 -0.00001 1.91051 A26 1.91044 0.00000 0.00019 0.00009 0.00028 1.91072 A27 1.91051 0.00003 0.00014 0.00008 0.00022 1.91073 A28 1.90975 0.00004 0.00087 -0.00005 0.00082 1.91057 A29 1.91120 -0.00002 -0.00058 -0.00002 -0.00060 1.91060 A30 1.91138 -0.00004 -0.00069 -0.00002 -0.00071 1.91067 D1 -1.04734 -0.00002 0.00010 -0.00008 0.00001 -1.04733 D2 1.04578 0.00003 0.00133 -0.00014 0.00119 1.04697 D3 3.14090 -0.00001 0.00069 -0.00007 0.00062 3.14152 D4 1.04714 -0.00002 -0.00004 -0.00013 -0.00017 1.04698 D5 3.14027 0.00002 0.00119 -0.00018 0.00101 3.14128 D6 -1.04780 -0.00001 0.00055 -0.00011 0.00044 -1.04736 D7 3.14147 -0.00002 0.00009 -0.00008 0.00001 3.14147 D8 -1.04860 0.00003 0.00131 -0.00013 0.00118 -1.04741 D9 1.04652 0.00000 0.00067 -0.00006 0.00061 1.04714 D10 1.04672 0.00001 0.00033 0.00030 0.00063 1.04735 D11 -1.04682 -0.00001 -0.00048 0.00027 -0.00021 -1.04704 D12 3.14124 0.00002 0.00019 0.00034 0.00053 -3.14142 D13 3.14113 0.00000 0.00033 0.00019 0.00052 -3.14154 D14 1.04758 -0.00002 -0.00048 0.00016 -0.00033 1.04725 D15 -1.04754 0.00002 0.00018 0.00023 0.00041 -1.04713 D16 -1.04750 0.00000 0.00014 0.00032 0.00046 -1.04703 D17 -3.14104 -0.00002 -0.00067 0.00029 -0.00038 -3.14142 D18 1.04702 0.00001 0.00000 0.00036 0.00036 1.04738 D19 1.04780 -0.00001 -0.00056 0.00013 -0.00042 1.04738 D20 3.14140 0.00000 0.00017 0.00007 0.00024 -3.14155 D21 -1.04679 -0.00002 -0.00043 0.00000 -0.00043 -1.04721 D22 -3.14102 0.00000 -0.00056 0.00011 -0.00045 -3.14148 D23 -1.04743 0.00000 0.00017 0.00004 0.00021 -1.04722 D24 1.04758 -0.00001 -0.00043 -0.00003 -0.00046 1.04712 D25 -1.04719 0.00002 0.00000 0.00016 0.00016 -1.04703 D26 1.04640 0.00003 0.00073 0.00009 0.00083 1.04723 D27 3.14141 0.00001 0.00014 0.00002 0.00016 3.14157 D28 1.04827 0.00000 -0.00096 0.00009 -0.00087 1.04740 D29 -1.04626 0.00001 -0.00077 0.00014 -0.00062 -1.04688 D30 -3.14038 -0.00001 -0.00106 0.00023 -0.00083 -3.14120 D31 -3.14029 -0.00001 -0.00123 0.00009 -0.00114 -3.14144 D32 1.04836 0.00000 -0.00104 0.00014 -0.00090 1.04746 D33 -1.04575 -0.00001 -0.00133 0.00023 -0.00110 -1.04686 D34 -1.04614 0.00000 -0.00099 0.00011 -0.00088 -1.04701 D35 -3.14066 0.00001 -0.00080 0.00016 -0.00063 -3.14130 D36 1.04840 0.00000 -0.00109 0.00025 -0.00084 1.04757 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.002256 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-3.905093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410379 0.929390 -1.483064 2 1 0 0.049828 1.961504 -1.490527 3 1 0 1.503629 0.933990 -1.490401 4 1 0 0.050395 0.419959 -2.380956 5 6 0 0.410273 0.929476 1.482958 6 1 0 0.049741 1.961609 1.490447 7 1 0 0.050009 0.419921 2.380651 8 1 0 1.503535 0.934096 1.490545 9 6 0 -2.011533 0.073057 -0.000033 10 1 0 -2.384166 -0.440966 -0.890099 11 1 0 -2.384121 -0.440818 0.890133 12 1 0 -2.384085 1.100891 -0.000123 13 6 0 0.410369 -1.639342 0.000093 14 1 0 1.503645 -1.648001 0.000454 15 1 0 0.049791 -2.161904 0.890144 16 1 0 0.050388 -2.162040 -0.890119 17 15 0 -0.195150 0.073076 -0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.093284 1.780259 0.000000 4 H 1.093306 1.780231 1.780227 0.000000 5 C 2.966022 3.168062 3.168014 3.913943 0.000000 6 H 3.168171 2.980975 3.472067 4.167067 1.093315 7 H 3.913786 4.166833 4.166812 4.761606 1.093292 8 H 3.168180 3.472121 2.980946 4.167070 1.093299 9 C 2.966200 3.168124 3.913919 3.168702 2.966118 10 H 3.168433 3.472277 4.167232 2.981767 3.913873 11 H 3.913919 4.166869 4.761474 4.167472 3.168245 12 H 3.168211 2.980921 4.166906 3.472568 3.168178 13 C 2.966166 3.913825 3.168411 3.168548 2.966094 14 H 3.168438 4.167149 2.981497 3.472680 3.168070 15 H 3.913852 4.761311 4.167157 4.167266 3.168281 16 H 3.168299 4.167026 3.472413 2.981495 3.913883 17 P 1.816347 2.418169 2.418266 2.418488 1.816432 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780253 1.780282 0.000000 9 C 3.168124 3.168268 3.913938 0.000000 10 H 4.166926 4.167030 4.761563 1.093294 0.000000 11 H 3.472134 2.981191 4.167103 1.093291 1.780232 12 H 2.980964 3.472264 4.166954 1.093270 1.780276 13 C 3.913829 3.168198 3.168445 2.966128 3.168276 14 H 4.166917 3.471987 2.981207 3.913887 4.167145 15 H 4.166980 2.981179 3.472616 3.168047 3.472037 16 H 4.761468 4.167068 4.167164 3.168506 2.981468 17 P 2.418319 2.418344 2.418453 1.816383 2.418290 11 12 13 14 15 11 H 0.000000 12 H 1.780287 0.000000 13 C 3.168249 3.913803 0.000000 14 H 4.166958 4.761392 1.093310 0.000000 15 H 2.980950 4.166793 1.093288 1.780263 0.000000 16 H 3.472569 4.167190 1.093287 1.780256 1.780263 17 P 2.418305 2.418232 1.816323 2.418266 2.418195 16 17 16 H 0.000000 17 P 2.418298 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424258 -0.063445 -1.125462 2 1 0 -1.968697 -1.001042 -0.984716 3 1 0 -2.097643 0.773428 -0.921826 4 1 0 -1.083234 -0.001919 -2.162398 5 6 0 -0.580912 -0.102860 1.717864 6 1 0 -1.121127 -1.040652 1.872952 7 1 0 0.270920 -0.065248 2.402156 8 1 0 -1.250077 0.733812 1.935813 9 6 0 1.109753 -1.395119 -0.348431 10 1 0 1.464122 -1.340473 -1.381256 11 1 0 1.970166 -1.364107 0.325373 12 1 0 0.577904 -2.339292 -0.203819 13 6 0 0.895400 1.561406 -0.243879 14 1 0 0.233984 2.406685 -0.035646 15 1 0 1.754861 1.607205 0.430292 16 1 0 1.248407 1.631327 -1.276242 17 15 0 0.000034 0.000025 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091727 3.3090500 3.3089417 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815649461 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.676164 -0.230373 0.526873 0.460581 Ang= -94.91 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008974 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020097 0.000026475 -0.000024270 2 1 0.000005912 -0.000005271 0.000001073 3 1 0.000007170 0.000005439 -0.000000111 4 1 -0.000006609 -0.000003938 0.000016042 5 6 -0.000014828 0.000015118 -0.000011533 6 1 0.000004258 -0.000012499 -0.000000453 7 1 0.000002616 -0.000001937 0.000000415 8 1 -0.000006778 -0.000008175 -0.000006136 9 6 0.000009964 -0.000020775 -0.000002575 10 1 -0.000002857 0.000005557 -0.000000208 11 1 0.000001198 0.000005998 0.000002530 12 1 -0.000017017 0.000009663 0.000002625 13 6 0.000019350 -0.000000800 -0.000006507 14 1 -0.000011155 0.000000139 -0.000000029 15 1 0.000003275 -0.000009422 0.000000214 16 1 -0.000000877 0.000002797 -0.000002160 17 15 0.000026475 -0.000008370 0.000031082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031082 RMS 0.000011267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022900 RMS 0.000006702 Search for a local minimum. Step number 61 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -7.17D-07 DEPred=-3.91D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 4.51D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 ITU= 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 ITU= -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00018 0.00481 0.00576 0.02613 0.03437 Eigenvalues --- 0.03786 0.04959 0.05989 0.06579 0.07854 Eigenvalues --- 0.09203 0.09401 0.10002 0.10192 0.11219 Eigenvalues --- 0.11851 0.12566 0.13165 0.13620 0.15015 Eigenvalues --- 0.16127 0.17069 0.19957 0.20684 0.22395 Eigenvalues --- 0.23828 0.25447 0.27820 0.32601 0.34268 Eigenvalues --- 0.36883 0.37888 0.38920 0.39861 0.40308 Eigenvalues --- 0.41568 0.46163 0.46912 0.54511 0.58100 Eigenvalues --- 0.63157 0.72748 0.97502 1.16343 1.65232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-6.00846998D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22613 0.04237 0.74662 -0.05123 0.03612 Iteration 1 RMS(Cart)= 0.00014895 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00001 0.00000 -0.00001 -0.00001 2.06604 R2 2.06601 0.00001 0.00003 -0.00001 0.00001 2.06602 R3 2.06605 -0.00001 -0.00003 0.00000 -0.00002 2.06603 R4 3.43240 0.00001 0.00002 0.00002 0.00004 3.43243 R5 2.06607 -0.00001 -0.00004 0.00000 -0.00004 2.06602 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06604 -0.00001 -0.00001 0.00001 0.00000 2.06604 R8 3.43256 -0.00002 -0.00004 -0.00002 -0.00006 3.43250 R9 2.06603 0.00000 0.00002 -0.00003 -0.00001 2.06602 R10 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R11 2.06598 0.00002 0.00004 -0.00001 0.00003 2.06601 R12 3.43247 0.00001 0.00001 0.00000 0.00001 3.43248 R13 2.06606 -0.00001 -0.00001 -0.00002 -0.00003 2.06603 R14 2.06601 0.00001 0.00001 -0.00001 0.00001 2.06602 R15 2.06601 0.00000 0.00002 0.00000 0.00002 2.06603 R16 3.43235 0.00001 0.00003 0.00002 0.00005 3.43240 A1 1.90261 0.00000 0.00001 0.00000 0.00001 1.90262 A2 1.90253 0.00001 0.00005 0.00000 0.00005 1.90258 A3 1.91845 0.00001 0.00008 0.00001 0.00009 1.91854 A4 1.90255 0.00001 0.00006 -0.00001 0.00005 1.90260 A5 1.91860 0.00000 -0.00002 0.00001 -0.00001 1.91859 A6 1.91886 -0.00002 -0.00019 0.00000 -0.00019 1.91867 A7 1.90255 0.00000 0.00005 -0.00001 0.00004 1.90259 A8 1.90256 0.00001 0.00003 -0.00001 0.00001 1.90258 A9 1.91854 0.00000 0.00002 0.00000 0.00001 1.91855 A10 1.90264 0.00000 -0.00005 0.00001 -0.00004 1.90259 A11 1.91859 0.00000 0.00001 0.00001 0.00003 1.91862 A12 1.91872 -0.00001 -0.00005 0.00000 -0.00005 1.91867 A13 1.90256 0.00000 0.00001 0.00001 0.00002 1.90259 A14 1.90266 -0.00001 -0.00002 0.00001 -0.00001 1.90265 A15 1.91857 0.00000 0.00003 -0.00001 0.00002 1.91859 A16 1.90268 -0.00001 -0.00005 -0.00001 -0.00006 1.90262 A17 1.91860 0.00000 -0.00001 0.00002 0.00001 1.91860 A18 1.91852 0.00001 0.00005 -0.00002 0.00003 1.91855 A19 1.90260 -0.00001 -0.00001 0.00001 0.00000 1.90260 A20 1.90259 0.00000 0.00003 -0.00003 0.00000 1.90259 A21 1.91860 0.00000 -0.00002 0.00002 -0.00001 1.91859 A22 1.90263 0.00000 -0.00003 -0.00001 -0.00004 1.90259 A23 1.91853 0.00001 0.00005 0.00002 0.00007 1.91859 A24 1.91866 -0.00001 -0.00001 -0.00001 -0.00002 1.91864 A25 1.91051 0.00000 0.00008 -0.00001 0.00006 1.91057 A26 1.91072 -0.00001 -0.00007 -0.00001 -0.00008 1.91064 A27 1.91073 0.00000 -0.00006 0.00000 -0.00007 1.91067 A28 1.91057 0.00000 0.00002 -0.00001 0.00001 1.91058 A29 1.91060 0.00000 0.00002 0.00004 0.00005 1.91065 A30 1.91067 0.00000 0.00002 0.00001 0.00002 1.91069 D1 -1.04733 0.00000 0.00013 -0.00003 0.00010 -1.04723 D2 1.04697 0.00000 0.00016 -0.00006 0.00010 1.04707 D3 3.14152 0.00000 0.00010 -0.00006 0.00004 3.14156 D4 1.04698 0.00000 0.00019 -0.00002 0.00017 1.04714 D5 3.14128 0.00000 0.00022 -0.00005 0.00017 3.14144 D6 -1.04736 0.00000 0.00016 -0.00005 0.00010 -1.04725 D7 3.14147 0.00000 0.00014 -0.00003 0.00011 3.14158 D8 -1.04741 0.00000 0.00017 -0.00006 0.00011 -1.04731 D9 1.04714 0.00000 0.00011 -0.00007 0.00004 1.04718 D10 1.04735 -0.00001 -0.00025 -0.00005 -0.00030 1.04705 D11 -1.04704 0.00000 -0.00023 -0.00002 -0.00024 -1.04728 D12 -3.14142 0.00000 -0.00027 -0.00004 -0.00031 3.14146 D13 -3.14154 0.00000 -0.00018 -0.00005 -0.00022 3.14142 D14 1.04725 0.00000 -0.00015 -0.00002 -0.00017 1.04709 D15 -1.04713 0.00000 -0.00020 -0.00004 -0.00023 -1.04736 D16 -1.04703 -0.00001 -0.00026 -0.00003 -0.00029 -1.04733 D17 -3.14142 0.00000 -0.00024 0.00000 -0.00024 3.14153 D18 1.04738 0.00000 -0.00028 -0.00002 -0.00030 1.04708 D19 1.04738 0.00000 -0.00011 -0.00001 -0.00011 1.04726 D20 -3.14155 0.00000 -0.00004 -0.00004 -0.00008 3.14155 D21 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D22 -3.14148 0.00000 -0.00009 0.00002 -0.00007 -3.14155 D23 -1.04722 0.00000 -0.00002 -0.00002 -0.00004 -1.04726 D24 1.04712 0.00000 0.00002 0.00002 0.00005 1.04717 D25 -1.04703 0.00000 -0.00013 0.00000 -0.00013 -1.04716 D26 1.04723 0.00000 -0.00006 -0.00003 -0.00009 1.04714 D27 3.14157 0.00000 -0.00002 0.00001 -0.00001 3.14156 D28 1.04740 0.00000 -0.00006 -0.00008 -0.00014 1.04726 D29 -1.04688 0.00000 -0.00012 -0.00009 -0.00021 -1.04709 D30 -3.14120 0.00000 -0.00017 -0.00010 -0.00027 -3.14147 D31 -3.14144 0.00000 -0.00005 -0.00005 -0.00010 -3.14154 D32 1.04746 0.00000 -0.00012 -0.00006 -0.00017 1.04729 D33 -1.04686 0.00000 -0.00016 -0.00007 -0.00023 -1.04709 D34 -1.04701 0.00000 -0.00007 -0.00005 -0.00012 -1.04714 D35 -3.14130 0.00000 -0.00014 -0.00006 -0.00019 -3.14149 D36 1.04757 0.00000 -0.00018 -0.00007 -0.00025 1.04732 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-9.553846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410350 0.929391 -1.483051 2 1 0 0.049885 1.961530 -1.490587 3 1 0 1.503607 0.933888 -1.490480 4 1 0 0.050194 0.419835 -2.380788 5 6 0 0.410213 0.929500 1.483027 6 1 0 0.049898 1.961685 1.490376 7 1 0 0.049781 0.420076 2.380718 8 1 0 1.503477 0.933883 1.490742 9 6 0 -2.011514 0.073071 -0.000068 10 1 0 -2.384113 -0.440884 -0.890184 11 1 0 -2.384154 -0.440829 0.890055 12 1 0 -2.384107 1.100907 -0.000091 13 6 0 0.410451 -1.639326 0.000071 14 1 0 1.503712 -1.647947 0.000218 15 1 0 0.050062 -2.161958 0.890162 16 1 0 0.050310 -2.162024 -0.890089 17 15 0 -0.195125 0.073101 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093292 1.780269 0.000000 4 H 1.093293 1.780248 1.780255 0.000000 5 C 2.966078 3.168170 3.168165 3.913877 0.000000 6 H 3.168095 2.980964 3.472052 4.166919 1.093292 7 H 3.913837 4.166903 4.166988 4.761506 1.093286 8 H 3.168342 3.472364 2.981222 4.167136 1.093299 9 C 2.966134 3.168169 3.913875 3.168394 2.966109 10 H 3.168307 3.472237 4.167100 2.981374 3.913865 11 H 3.913872 4.166934 4.761458 4.167159 3.168266 12 H 3.168214 2.981035 4.166951 3.472377 3.168161 13 C 2.966135 3.913851 3.168306 3.168346 2.966146 14 H 3.168312 4.167066 2.981284 3.472409 3.168232 15 H 3.913871 4.761420 4.167075 4.167106 3.168329 16 H 3.168293 4.167049 3.472350 2.981305 3.913915 17 P 1.816366 2.418255 2.418282 2.418349 1.816401 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780243 1.780249 0.000000 9 C 3.168234 3.168200 3.913908 0.000000 10 H 4.166991 4.167000 4.761528 1.093291 0.000000 11 H 3.472329 2.981153 4.167053 1.093285 1.780239 12 H 2.981075 3.472116 4.166987 1.093285 1.780277 13 C 3.913858 3.168390 3.168314 2.966179 3.168343 14 H 4.166964 3.472379 2.981193 3.913914 4.167133 15 H 4.167096 2.981384 3.472368 3.168274 3.472309 16 H 4.761470 4.167184 4.167097 3.168424 2.981398 17 P 2.418284 2.418333 2.418387 1.816389 2.418310 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.168325 3.913876 0.000000 14 H 4.167068 4.761443 1.093296 0.000000 15 H 2.981223 4.167015 1.093292 1.780255 0.000000 16 H 3.472469 4.167158 1.093298 1.780253 1.780252 17 P 2.418310 2.418269 1.816350 2.418275 2.418274 16 17 16 H 0.000000 17 P 2.418311 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204965 1.213762 -1.335640 2 1 0 -1.263378 1.459714 -1.456348 3 1 0 0.347897 2.126479 -1.097778 4 1 0 0.174348 0.802149 -2.274782 5 6 0 -0.633722 0.696285 1.553305 6 1 0 -1.694250 0.939789 1.447127 7 1 0 -0.514101 -0.028693 2.362855 8 1 0 -0.082950 1.606306 1.805922 9 6 0 -0.923037 -1.510369 -0.407506 10 1 0 -0.547415 -1.935978 -1.341878 11 1 0 -0.804726 -2.246538 0.392075 12 1 0 -1.985047 -1.278081 -0.523481 13 6 0 1.761678 -0.399660 0.189859 14 1 0 2.324585 0.504821 0.435514 15 1 0 1.893634 -1.130242 0.992432 16 1 0 2.151061 -0.819513 -0.741487 17 15 0 0.000041 -0.000022 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090971 3.3090407 3.3089824 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811455285 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.798313 -0.023923 0.119866 0.589708 Ang= -74.06 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011213 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000576 0.000006550 -0.000000928 2 1 0.000005793 -0.000005180 -0.000003415 3 1 -0.000000783 0.000000722 -0.000001855 4 1 -0.000000116 0.000000402 0.000002307 5 6 0.000015924 0.000003908 0.000001118 6 1 0.000003767 0.000004355 0.000003427 7 1 0.000000255 -0.000002248 0.000006202 8 1 -0.000007583 -0.000004990 -0.000007702 9 6 0.000026329 -0.000002734 0.000003964 10 1 -0.000002690 0.000005009 -0.000001995 11 1 0.000002766 0.000001097 0.000004645 12 1 -0.000002600 0.000001817 0.000003807 13 6 0.000002822 -0.000012208 -0.000000733 14 1 -0.000003534 0.000001004 -0.000000332 15 1 0.000002767 -0.000001558 0.000000391 16 1 0.000000669 0.000000681 0.000002395 17 15 -0.000043211 0.000003374 -0.000011295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043211 RMS 0.000008435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023806 RMS 0.000004608 Search for a local minimum. Step number 62 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.24D-06 DEPred=-9.55D-09 R= 2.34D+02 TightC=F SS= 1.41D+00 RLast= 1.11D-03 DXNew= 8.4090D-02 3.3155D-03 Trust test= 2.34D+02 RLast= 1.11D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 ITU= 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 ITU= 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00043 0.00469 0.00593 0.01946 0.03036 Eigenvalues --- 0.03253 0.04394 0.05917 0.07074 0.07933 Eigenvalues --- 0.08652 0.09345 0.09832 0.10421 0.11047 Eigenvalues --- 0.11627 0.12552 0.13637 0.14543 0.17177 Eigenvalues --- 0.18310 0.19397 0.19632 0.23105 0.24028 Eigenvalues --- 0.24601 0.25856 0.28205 0.33298 0.33810 Eigenvalues --- 0.37023 0.37997 0.39779 0.40211 0.41122 Eigenvalues --- 0.42750 0.45697 0.47367 0.55084 0.59039 Eigenvalues --- 0.64923 0.71626 0.95731 1.16949 1.86106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-3.12819153D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.44709 0.05457 -0.00310 0.48857 0.01287 Iteration 1 RMS(Cart)= 0.00004797 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 2.06604 -0.00001 0.00000 0.00000 -0.00001 2.06603 R2 2.06602 0.00000 0.00001 -0.00001 -0.00001 2.06602 R3 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R4 3.43243 0.00001 0.00000 0.00001 0.00002 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06601 0.00001 0.00001 -0.00002 -0.00001 2.06600 R7 2.06604 -0.00001 -0.00001 0.00001 0.00000 2.06603 R8 3.43250 0.00001 0.00000 -0.00002 -0.00002 3.43248 R9 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06601 R10 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43248 -0.00002 -0.00002 -0.00001 -0.00002 3.43246 R13 2.06603 0.00000 0.00000 -0.00001 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R16 3.43240 0.00001 0.00001 0.00002 0.00003 3.43243 A1 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90260 A2 1.90258 0.00000 0.00001 0.00000 0.00000 1.90259 A3 1.91854 0.00001 0.00000 0.00003 0.00004 1.91858 A4 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A5 1.91859 0.00000 0.00000 -0.00001 -0.00001 1.91858 A6 1.91867 0.00000 -0.00001 -0.00001 -0.00002 1.91865 A7 1.90259 0.00000 0.00000 -0.00001 0.00000 1.90259 A8 1.90258 0.00000 0.00002 0.00000 0.00002 1.90259 A9 1.91855 0.00001 0.00002 0.00001 0.00003 1.91858 A10 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A11 1.91862 0.00000 -0.00002 0.00001 0.00000 1.91861 A12 1.91867 -0.00001 -0.00004 -0.00001 -0.00005 1.91862 A13 1.90259 0.00000 -0.00001 0.00002 0.00000 1.90259 A14 1.90265 0.00000 -0.00003 0.00001 -0.00002 1.90263 A15 1.91859 0.00000 0.00000 -0.00002 -0.00002 1.91858 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A18 1.91855 0.00000 0.00003 0.00000 0.00003 1.91858 A19 1.90260 0.00000 -0.00001 -0.00001 -0.00002 1.90258 A20 1.90259 0.00000 0.00002 -0.00003 -0.00001 1.90258 A21 1.91859 0.00000 -0.00001 0.00000 -0.00001 1.91858 A22 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A23 1.91859 0.00000 -0.00001 0.00003 0.00001 1.91861 A24 1.91864 0.00000 0.00001 0.00000 0.00001 1.91865 A25 1.91057 0.00000 0.00001 0.00000 0.00000 1.91058 A26 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A27 1.91067 0.00000 0.00000 -0.00001 0.00000 1.91066 A28 1.91058 0.00000 0.00005 -0.00001 0.00004 1.91062 A29 1.91065 0.00000 -0.00004 0.00000 -0.00003 1.91062 A30 1.91069 0.00000 -0.00002 0.00002 0.00000 1.91069 D1 -1.04723 0.00000 0.00000 -0.00008 -0.00008 -1.04730 D2 1.04707 0.00000 0.00007 -0.00010 -0.00003 1.04704 D3 3.14156 0.00000 0.00005 -0.00008 -0.00003 3.14153 D4 1.04714 0.00000 -0.00001 -0.00006 -0.00007 1.04707 D5 3.14144 0.00000 0.00006 -0.00008 -0.00003 3.14142 D6 -1.04725 0.00000 0.00003 -0.00006 -0.00003 -1.04728 D7 3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14149 D8 -1.04731 0.00000 0.00007 -0.00011 -0.00004 -1.04735 D9 1.04718 0.00000 0.00004 -0.00009 -0.00005 1.04713 D10 1.04705 0.00000 0.00002 -0.00001 0.00001 1.04706 D11 -1.04728 0.00000 -0.00002 0.00001 -0.00002 -1.04729 D12 3.14146 0.00000 0.00000 -0.00002 -0.00001 3.14145 D13 3.14142 0.00000 0.00003 -0.00001 0.00003 3.14144 D14 1.04709 0.00000 -0.00001 0.00001 0.00000 1.04708 D15 -1.04736 0.00000 0.00002 -0.00001 0.00000 -1.04736 D16 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D17 3.14153 0.00000 -0.00004 0.00001 -0.00003 3.14150 D18 1.04708 0.00000 -0.00002 -0.00001 -0.00003 1.04706 D19 1.04726 0.00000 -0.00002 -0.00002 -0.00005 1.04721 D20 3.14155 0.00000 0.00002 -0.00004 -0.00002 3.14153 D21 -1.04721 0.00000 -0.00002 -0.00003 -0.00004 -1.04725 D22 -3.14155 0.00000 -0.00003 -0.00002 -0.00005 3.14159 D23 -1.04726 0.00000 0.00001 -0.00003 -0.00002 -1.04728 D24 1.04717 0.00000 -0.00003 -0.00002 -0.00004 1.04712 D25 -1.04716 0.00000 -0.00001 -0.00002 -0.00003 -1.04718 D26 1.04714 0.00000 0.00003 -0.00003 0.00000 1.04714 D27 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D28 1.04726 0.00000 0.00000 -0.00007 -0.00007 1.04719 D29 -1.04709 0.00000 0.00002 -0.00006 -0.00005 -1.04714 D30 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14154 D31 -3.14154 -0.00001 -0.00003 -0.00006 -0.00009 3.14156 D32 1.04729 0.00000 -0.00001 -0.00006 -0.00007 1.04722 D33 -1.04709 0.00000 -0.00003 -0.00006 -0.00009 -1.04718 D34 -1.04714 0.00000 -0.00002 -0.00004 -0.00006 -1.04719 D35 -3.14149 0.00000 -0.00001 -0.00003 -0.00004 -3.14153 D36 1.04732 0.00000 -0.00002 -0.00003 -0.00006 1.04726 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.891916D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410343 0.929408 -1.483051 2 1 0 0.049867 1.961539 -1.490651 3 1 0 1.503597 0.933932 -1.490446 4 1 0 0.050226 0.419798 -2.380772 5 6 0 0.410222 0.929487 1.483031 6 1 0 0.049946 1.961687 1.490428 7 1 0 0.049800 0.420050 2.380712 8 1 0 1.503484 0.933809 1.490693 9 6 0 -2.011527 0.073079 -0.000082 10 1 0 -2.384089 -0.440848 -0.890223 11 1 0 -2.384178 -0.440858 0.890013 12 1 0 -2.384159 1.100903 -0.000092 13 6 0 0.410442 -1.639314 0.000091 14 1 0 1.503703 -1.647916 0.000181 15 1 0 0.050129 -2.161933 0.890226 16 1 0 0.050275 -2.162047 -0.890034 17 15 0 -0.195150 0.073124 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093295 0.000000 3 H 1.093289 1.780255 0.000000 4 H 1.093294 1.780248 1.780254 0.000000 5 C 2.966081 3.168244 3.168131 3.913867 0.000000 6 H 3.168132 2.981079 3.472030 4.166967 1.093293 7 H 3.913835 4.166970 4.166949 4.761485 1.093281 8 H 3.168301 3.472412 2.981139 4.167063 1.093298 9 C 2.966133 3.168189 3.913866 3.168395 2.966130 10 H 3.168264 3.472192 4.167060 2.981332 3.913864 11 H 3.913874 4.166971 4.761453 4.167144 3.168310 12 H 3.168251 2.981098 4.166975 3.472430 3.168218 13 C 2.966150 3.913882 3.168325 3.168314 2.966117 14 H 3.168283 4.167060 2.981260 3.472316 3.168210 15 H 3.913897 4.761470 4.167079 4.167105 3.168275 16 H 3.168345 4.167097 3.472423 2.981312 3.913896 17 P 1.816374 2.418287 2.418282 2.418338 1.816393 6 7 8 9 10 6 H 0.000000 7 H 1.780240 0.000000 8 H 1.780255 1.780248 0.000000 9 C 3.168301 3.168223 3.913894 0.000000 10 H 4.167038 4.167011 4.761478 1.093286 0.000000 11 H 3.472418 2.981207 4.167067 1.093284 1.780237 12 H 2.981186 3.472167 4.167029 1.093287 1.780261 13 C 3.913857 3.168343 3.168217 2.966180 3.168341 14 H 4.166951 3.472355 2.981095 3.913906 4.167105 15 H 4.167072 2.981306 3.472236 3.168336 3.472398 16 H 4.761490 4.167134 4.167013 3.168411 2.981385 17 P 2.418303 2.418318 2.418340 1.816377 2.418281 11 12 13 14 15 11 H 0.000000 12 H 1.780257 0.000000 13 C 3.168306 3.913896 0.000000 14 H 4.167062 4.761457 1.093295 0.000000 15 H 2.981267 4.167076 1.093295 1.780244 0.000000 16 H 3.472409 4.167170 1.093295 1.780243 1.780260 17 P 2.418303 2.418283 1.816366 2.418280 2.418302 16 17 16 H 0.000000 17 P 2.418334 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467498 1.228259 -1.253799 2 1 0 -1.456430 1.635121 -1.026267 3 1 0 0.259563 2.044678 -1.264889 4 1 0 -0.493375 0.760963 -2.241856 5 6 0 0.039283 0.789165 1.635493 6 1 0 -0.947002 1.194001 1.877648 7 1 0 0.319921 0.055989 2.396387 8 1 0 0.769069 1.603229 1.639024 9 6 0 -1.215472 -1.349760 0.008066 10 1 0 -1.245261 -1.830242 -0.973527 11 1 0 -0.941061 -2.093836 0.760608 12 1 0 -2.208127 -0.955865 0.242072 13 6 0 1.643669 -0.667634 -0.389732 14 1 0 2.381505 0.139115 -0.396498 15 1 0 1.932622 -1.408214 0.360830 16 1 0 1.628545 -1.144655 -1.373356 17 15 0 0.000009 -0.000031 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090896 3.3090410 3.3089795 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810746251 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.982082 0.014355 -0.171655 0.076440 Ang= 21.73 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010196 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002259 0.000004593 -0.000004395 2 1 0.000000671 -0.000001125 -0.000000328 3 1 0.000002056 0.000000248 -0.000000620 4 1 0.000004289 -0.000001729 -0.000000591 5 6 0.000005387 0.000000917 -0.000007631 6 1 0.000002950 0.000000487 0.000002351 7 1 -0.000002161 -0.000003420 0.000005316 8 1 -0.000005101 -0.000000032 -0.000000594 9 6 0.000020320 -0.000001347 -0.000006626 10 1 -0.000001849 0.000001683 -0.000004311 11 1 -0.000004938 -0.000002167 0.000003984 12 1 -0.000001570 -0.000000825 0.000000919 13 6 0.000006157 -0.000007116 -0.000001646 14 1 -0.000002063 0.000000836 -0.000001082 15 1 -0.000000604 0.000001214 -0.000001575 16 1 -0.000002726 0.000002571 0.000002354 17 15 -0.000023077 0.000005212 0.000014475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023077 RMS 0.000005723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011962 RMS 0.000002672 Search for a local minimum. Step number 63 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 1.02D-06 DEPred=-2.89D-09 R=-3.52D+02 Trust test=-3.52D+02 RLast= 3.05D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 ITU= -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 ITU= 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00014 0.00202 0.00383 0.00660 0.01234 Eigenvalues --- 0.03216 0.03291 0.05244 0.06026 0.07928 Eigenvalues --- 0.08366 0.09283 0.09656 0.09829 0.10966 Eigenvalues --- 0.11175 0.12140 0.13414 0.16320 0.17137 Eigenvalues --- 0.18999 0.19213 0.20835 0.21822 0.23324 Eigenvalues --- 0.24221 0.26857 0.31033 0.33234 0.35801 Eigenvalues --- 0.36958 0.38151 0.38578 0.39880 0.43081 Eigenvalues --- 0.45255 0.46290 0.48184 0.53646 0.60787 Eigenvalues --- 0.67356 0.92626 0.97400 1.10823 2.00733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.77355553D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05597 0.29019 0.08201 -0.01831 0.59015 Iteration 1 RMS(Cart)= 0.00028858 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 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 0.00001 0.00001 2.06604 R2 2.06602 0.00000 0.00001 -0.00008 -0.00007 2.06595 R3 2.06603 0.00000 -0.00001 0.00005 0.00004 2.06607 R4 3.43245 0.00001 -0.00001 0.00011 0.00010 3.43255 R5 2.06603 0.00000 0.00001 0.00003 0.00004 2.06606 R6 2.06600 0.00001 0.00003 -0.00021 -0.00018 2.06582 R7 2.06603 0.00000 -0.00001 0.00008 0.00007 2.06610 R8 3.43248 0.00000 0.00002 -0.00015 -0.00014 3.43235 R9 2.06601 0.00000 0.00002 -0.00018 -0.00016 2.06585 R10 2.06601 0.00001 0.00001 -0.00015 -0.00014 2.06587 R11 2.06601 0.00000 0.00000 -0.00003 -0.00003 2.06598 R12 3.43246 -0.00001 0.00000 -0.00010 -0.00010 3.43235 R13 2.06603 0.00000 0.00000 -0.00003 -0.00003 2.06600 R14 2.06603 0.00000 -0.00001 0.00010 0.00009 2.06611 R15 2.06603 0.00000 -0.00001 0.00005 0.00004 2.06607 R16 3.43243 0.00000 -0.00001 0.00020 0.00018 3.43262 A1 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A2 1.90259 0.00000 0.00000 0.00000 0.00001 1.90259 A3 1.91858 0.00000 -0.00003 0.00020 0.00017 1.91875 A4 1.90260 0.00000 0.00001 -0.00007 -0.00006 1.90254 A5 1.91858 0.00000 0.00002 -0.00006 -0.00005 1.91853 A6 1.91865 0.00000 0.00001 -0.00009 -0.00008 1.91857 A7 1.90259 0.00000 0.00000 -0.00009 -0.00008 1.90251 A8 1.90259 0.00000 0.00001 0.00008 0.00009 1.90268 A9 1.91858 0.00001 0.00000 -0.00001 0.00000 1.91858 A10 1.90260 0.00000 0.00000 -0.00009 -0.00008 1.90251 A11 1.91861 0.00000 -0.00002 0.00015 0.00013 1.91874 A12 1.91862 0.00000 0.00000 -0.00005 -0.00005 1.91857 A13 1.90259 0.00000 -0.00002 0.00011 0.00009 1.90268 A14 1.90263 0.00000 -0.00002 0.00008 0.00006 1.90269 A15 1.91858 0.00000 0.00002 -0.00027 -0.00025 1.91832 A16 1.90262 0.00000 0.00000 0.00001 0.00001 1.90264 A17 1.91861 0.00000 0.00000 0.00009 0.00009 1.91870 A18 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A19 1.90258 0.00000 0.00001 -0.00012 -0.00011 1.90246 A20 1.90258 0.00000 0.00003 -0.00028 -0.00025 1.90233 A21 1.91858 0.00000 0.00000 0.00006 0.00006 1.91864 A22 1.90260 0.00000 0.00000 0.00009 0.00009 1.90269 A23 1.91861 0.00000 -0.00004 0.00017 0.00013 1.91874 A24 1.91865 0.00000 0.00000 0.00009 0.00009 1.91874 A25 1.91058 0.00000 0.00001 -0.00001 -0.00001 1.91057 A26 1.91064 0.00000 0.00001 -0.00010 -0.00009 1.91055 A27 1.91066 0.00000 0.00001 -0.00001 0.00000 1.91066 A28 1.91062 0.00000 0.00003 -0.00004 -0.00001 1.91061 A29 1.91062 0.00000 -0.00002 0.00002 0.00000 1.91062 A30 1.91069 0.00000 -0.00004 0.00015 0.00011 1.91080 D1 -1.04730 0.00000 0.00008 -0.00057 -0.00048 -1.04778 D2 1.04704 0.00000 0.00013 -0.00069 -0.00056 1.04649 D3 3.14153 0.00000 0.00010 -0.00058 -0.00048 3.14105 D4 1.04707 0.00000 0.00006 -0.00046 -0.00039 1.04668 D5 3.14142 0.00000 0.00011 -0.00058 -0.00047 3.14095 D6 -1.04728 0.00000 0.00008 -0.00047 -0.00039 -1.04767 D7 3.14149 0.00000 0.00009 -0.00064 -0.00055 3.14094 D8 -1.04735 0.00000 0.00014 -0.00076 -0.00062 -1.04797 D9 1.04713 0.00000 0.00011 -0.00065 -0.00054 1.04659 D10 1.04706 0.00000 0.00002 0.00001 0.00004 1.04710 D11 -1.04729 0.00000 -0.00001 0.00017 0.00016 -1.04714 D12 3.14145 0.00000 0.00003 0.00000 0.00003 3.14148 D13 3.14144 0.00000 0.00002 -0.00001 0.00001 3.14145 D14 1.04708 0.00000 -0.00002 0.00015 0.00013 1.04722 D15 -1.04736 0.00000 0.00002 -0.00002 0.00000 -1.04735 D16 -1.04733 0.00000 0.00001 -0.00005 -0.00004 -1.04737 D17 3.14150 0.00000 -0.00003 0.00011 0.00008 3.14158 D18 1.04706 0.00000 0.00001 -0.00006 -0.00005 1.04701 D19 1.04721 0.00000 0.00001 -0.00020 -0.00019 1.04703 D20 3.14153 0.00000 0.00005 -0.00030 -0.00026 3.14128 D21 -1.04725 0.00000 0.00001 -0.00021 -0.00020 -1.04745 D22 3.14159 0.00000 0.00000 -0.00018 -0.00018 3.14141 D23 -1.04728 0.00000 0.00004 -0.00029 -0.00025 -1.04753 D24 1.04712 0.00000 0.00000 -0.00020 -0.00019 1.04693 D25 -1.04718 0.00000 0.00002 -0.00012 -0.00011 -1.04729 D26 1.04714 0.00000 0.00005 -0.00023 -0.00018 1.04696 D27 3.14154 0.00000 0.00002 -0.00014 -0.00012 3.14142 D28 1.04719 0.00000 0.00006 -0.00054 -0.00048 1.04671 D29 -1.04714 0.00000 0.00005 -0.00052 -0.00047 -1.04761 D30 -3.14154 0.00000 0.00005 -0.00057 -0.00052 3.14112 D31 3.14156 0.00000 0.00004 -0.00055 -0.00050 3.14105 D32 1.04722 0.00000 0.00004 -0.00053 -0.00049 1.04673 D33 -1.04718 0.00000 0.00004 -0.00058 -0.00055 -1.04772 D34 -1.04719 0.00000 0.00002 -0.00028 -0.00026 -1.04745 D35 -3.14153 0.00000 0.00002 -0.00027 -0.00025 3.14141 D36 1.04726 0.00000 0.00002 -0.00032 -0.00030 1.04696 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000922 0.000006 NO RMS Displacement 0.000289 0.000004 NO Predicted change in Energy=-4.513605D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410273 0.929454 -1.483013 2 1 0 0.049468 1.961473 -1.490996 3 1 0 1.503492 0.934313 -1.490174 4 1 0 0.050563 0.419466 -2.380710 5 6 0 0.410149 0.929422 1.483046 6 1 0 0.049825 1.961627 1.490478 7 1 0 0.049854 0.420101 2.380730 8 1 0 1.503447 0.933689 1.490664 9 6 0 -2.011535 0.073239 -0.000067 10 1 0 -2.383831 -0.440453 -0.890352 11 1 0 -2.384332 -0.440812 0.889812 12 1 0 -2.384066 1.101081 0.000067 13 6 0 0.410439 -1.639411 0.000122 14 1 0 1.503684 -1.648057 -0.000291 15 1 0 0.050617 -2.162043 0.890503 16 1 0 0.050094 -2.162297 -0.889867 17 15 0 -0.195213 0.073109 0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093253 1.780236 0.000000 4 H 1.093316 1.780274 1.780203 0.000000 5 C 2.966059 3.168619 3.167879 3.913818 0.000000 6 H 3.168115 2.981474 3.471715 4.167057 1.093314 7 H 3.913804 4.167264 4.166698 4.761441 1.093187 8 H 3.168249 3.472850 2.980838 4.166874 1.093333 9 C 2.966040 3.167970 3.913730 3.168531 2.966012 10 H 3.167793 3.471450 4.166659 2.981091 3.913553 11 H 3.913790 4.166846 4.761352 4.167147 3.168373 12 H 3.168172 2.980878 4.166742 3.472768 3.168017 13 C 2.966270 3.914090 3.168565 3.168099 2.966136 14 H 3.168213 4.167211 2.981339 3.471686 3.168517 15 H 3.914114 4.761819 4.167240 4.167137 3.168205 16 H 3.168671 4.167353 3.473000 2.981294 3.913960 17 P 1.816428 2.418470 2.418270 2.418341 1.816320 6 7 8 9 10 6 H 0.000000 7 H 1.780127 0.000000 8 H 1.780357 1.780147 0.000000 9 C 3.168113 3.168254 3.913790 0.000000 10 H 4.166656 4.166936 4.761138 1.093202 0.000000 11 H 3.472410 2.981487 4.167145 1.093211 1.780165 12 H 2.980888 3.472069 4.166852 1.093270 1.780217 13 C 3.913908 3.168423 3.168159 2.966333 3.168341 14 H 4.167243 3.472774 2.981335 3.914030 4.166928 15 H 4.167088 2.981315 3.471954 3.168923 3.473017 16 H 4.761596 4.167204 4.167049 3.168546 2.981399 17 P 2.418249 2.418287 2.418260 1.816323 2.417975 11 12 13 14 15 11 H 0.000000 12 H 1.780192 0.000000 13 C 3.168427 3.914020 0.000000 14 H 4.167300 4.761550 1.093280 0.000000 15 H 2.981880 4.167557 1.093341 1.780197 0.000000 16 H 3.472348 4.167344 1.093315 1.780088 1.780370 17 P 2.418272 2.418224 1.816463 2.418401 2.418522 16 17 16 H 0.000000 17 P 2.418504 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626771 1.546768 0.716843 2 1 0 -1.678437 1.430744 0.992240 3 1 0 -0.050986 1.803627 1.609982 4 1 0 -0.536507 2.358018 -0.010526 5 6 0 -0.154679 -1.338230 1.218266 6 1 0 -1.203791 -1.469144 1.496766 7 1 0 0.220503 -2.273438 0.794378 8 1 0 0.423992 -1.095704 2.113641 9 6 0 -0.965354 -0.415437 -1.481453 10 1 0 -0.877517 0.385873 -2.219883 11 1 0 -0.594122 -1.345725 -1.919475 12 1 0 -2.018485 -0.541870 -1.216559 13 6 0 1.746730 0.206891 -0.453622 14 1 0 2.334839 0.457734 0.433208 15 1 0 2.132075 -0.720573 -0.885724 16 1 0 1.848614 1.011014 -1.187341 17 15 0 0.000018 -0.000034 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092933 3.3089298 3.3088153 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807219346 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.799770 -0.593825 0.065631 -0.058584 Ang= -73.78 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012233 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011853 -0.000023265 -0.000014693 2 1 0.000001146 -0.000006740 0.000010856 3 1 0.000024486 0.000001345 0.000001087 4 1 0.000003544 0.000008619 0.000009107 5 6 0.000057611 0.000052423 -0.000031638 6 1 0.000014119 -0.000011573 -0.000005465 7 1 -0.000027910 -0.000038803 0.000051190 8 1 -0.000025636 0.000011427 -0.000000679 9 6 0.000051238 0.000020878 -0.000012665 10 1 -0.000037771 -0.000022355 -0.000042786 11 1 -0.000018001 -0.000024224 0.000040656 12 1 -0.000004956 0.000011922 -0.000007566 13 6 -0.000007649 -0.000012490 -0.000001655 14 1 0.000010415 0.000018995 0.000008082 15 1 -0.000005464 0.000020562 -0.000030452 16 1 -0.000015732 0.000011002 0.000017618 17 15 -0.000007589 -0.000017722 0.000009002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057611 RMS 0.000023427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068835 RMS 0.000016012 Search for a local minimum. Step number 64 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -2.04D-06 DEPred=-4.51D-09 R= 4.51D+02 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4090D-02 6.6204D-03 Trust test= 4.51D+02 RLast= 2.21D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 ITU= 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 ITU= -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00023 0.00219 0.00899 0.01173 0.02412 Eigenvalues --- 0.02833 0.03980 0.05072 0.05540 0.06274 Eigenvalues --- 0.07608 0.08335 0.09477 0.09623 0.10011 Eigenvalues --- 0.11676 0.11825 0.12953 0.13628 0.15455 Eigenvalues --- 0.15777 0.17292 0.18762 0.19899 0.21959 Eigenvalues --- 0.22094 0.23867 0.25463 0.30718 0.31716 Eigenvalues --- 0.35441 0.37028 0.37971 0.38993 0.40952 Eigenvalues --- 0.41639 0.44615 0.47356 0.51695 0.54944 Eigenvalues --- 0.63378 0.71489 0.91471 1.03290 1.78409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.90453542D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05818 -0.23321 1.02663 0.19882 -0.05043 Iteration 1 RMS(Cart)= 0.00028408 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00001 -0.00001 -0.00011 -0.00012 2.06591 R2 2.06595 0.00002 0.00006 0.00006 0.00012 2.06607 R3 2.06607 -0.00001 -0.00003 -0.00007 -0.00010 2.06597 R4 3.43255 -0.00001 -0.00012 0.00012 0.00000 3.43256 R5 2.06606 -0.00002 -0.00002 -0.00018 -0.00020 2.06586 R6 2.06582 0.00007 0.00019 0.00007 0.00026 2.06609 R7 2.06610 -0.00002 -0.00006 -0.00005 -0.00011 2.06599 R8 3.43235 0.00002 0.00015 -0.00003 0.00012 3.43247 R9 2.06585 0.00006 0.00016 -0.00005 0.00011 2.06596 R10 2.06587 0.00005 0.00013 0.00001 0.00014 2.06601 R11 2.06598 0.00001 0.00001 0.00009 0.00010 2.06608 R12 3.43235 0.00001 0.00010 -0.00004 0.00006 3.43242 R13 2.06600 0.00001 0.00003 -0.00015 -0.00012 2.06588 R14 2.06611 -0.00003 -0.00010 -0.00006 -0.00016 2.06596 R15 2.06607 -0.00001 -0.00005 0.00002 -0.00004 2.06603 R16 3.43262 -0.00004 -0.00019 0.00005 -0.00014 3.43247 A1 1.90261 0.00000 -0.00002 -0.00005 -0.00007 1.90254 A2 1.90259 0.00000 -0.00002 -0.00003 -0.00005 1.90254 A3 1.91875 -0.00002 -0.00021 0.00025 0.00004 1.91879 A4 1.90254 0.00000 0.00004 -0.00012 -0.00008 1.90246 A5 1.91853 0.00000 0.00008 0.00004 0.00011 1.91865 A6 1.91857 0.00001 0.00013 -0.00010 0.00004 1.91861 A7 1.90251 0.00001 0.00006 0.00018 0.00025 1.90275 A8 1.90268 -0.00001 -0.00009 -0.00019 -0.00028 1.90240 A9 1.91858 0.00000 -0.00001 -0.00001 -0.00001 1.91856 A10 1.90251 0.00001 0.00010 0.00003 0.00013 1.90264 A11 1.91874 -0.00001 -0.00013 -0.00001 -0.00015 1.91860 A12 1.91857 0.00001 0.00008 0.00000 0.00007 1.91864 A13 1.90268 -0.00001 -0.00009 0.00001 -0.00008 1.90259 A14 1.90269 -0.00001 -0.00006 -0.00004 -0.00010 1.90259 A15 1.91832 0.00003 0.00025 0.00028 0.00053 1.91885 A16 1.90264 0.00000 0.00001 -0.00019 -0.00018 1.90245 A17 1.91870 -0.00001 -0.00008 -0.00014 -0.00022 1.91848 A18 1.91858 0.00000 -0.00002 0.00008 0.00005 1.91864 A19 1.90246 0.00002 0.00013 -0.00002 0.00011 1.90257 A20 1.90233 0.00002 0.00024 0.00004 0.00028 1.90261 A21 1.91864 -0.00002 -0.00004 -0.00014 -0.00018 1.91846 A22 1.90269 0.00000 -0.00008 0.00008 0.00000 1.90269 A23 1.91874 -0.00001 -0.00017 0.00021 0.00005 1.91879 A24 1.91874 -0.00001 -0.00009 -0.00017 -0.00025 1.91849 A25 1.91057 -0.00001 -0.00001 0.00008 0.00007 1.91064 A26 1.91055 0.00001 0.00011 0.00005 0.00016 1.91071 A27 1.91066 0.00000 0.00003 -0.00017 -0.00014 1.91052 A28 1.91061 0.00001 0.00001 0.00007 0.00008 1.91069 A29 1.91062 0.00000 0.00000 -0.00009 -0.00008 1.91053 A30 1.91080 -0.00001 -0.00014 0.00005 -0.00009 1.91071 D1 -1.04778 0.00000 0.00053 -0.00068 -0.00015 -1.04793 D2 1.04649 0.00001 0.00060 -0.00051 0.00009 1.04658 D3 3.14105 0.00000 0.00051 -0.00051 0.00000 3.14105 D4 1.04668 -0.00001 0.00042 -0.00055 -0.00013 1.04655 D5 3.14095 0.00000 0.00050 -0.00039 0.00011 3.14106 D6 -1.04767 0.00000 0.00041 -0.00039 0.00001 -1.04766 D7 3.14094 0.00000 0.00061 -0.00074 -0.00014 3.14081 D8 -1.04797 0.00001 0.00068 -0.00058 0.00011 -1.04787 D9 1.04659 0.00000 0.00059 -0.00058 0.00001 1.04660 D10 1.04710 0.00000 0.00003 -0.00023 -0.00020 1.04690 D11 -1.04714 -0.00001 -0.00010 -0.00038 -0.00048 -1.04762 D12 3.14148 0.00000 0.00006 -0.00044 -0.00038 3.14110 D13 3.14145 0.00001 0.00002 -0.00001 0.00001 3.14146 D14 1.04722 0.00000 -0.00012 -0.00017 -0.00028 1.04694 D15 -1.04735 0.00000 0.00005 -0.00022 -0.00017 -1.04753 D16 -1.04737 0.00001 0.00011 0.00001 0.00012 -1.04725 D17 3.14158 0.00000 -0.00003 -0.00014 -0.00017 3.14141 D18 1.04701 0.00000 0.00014 -0.00020 -0.00006 1.04695 D19 1.04703 0.00000 0.00023 -0.00012 0.00010 1.04713 D20 3.14128 0.00000 0.00029 0.00004 0.00033 -3.14158 D21 -1.04745 0.00000 0.00021 0.00002 0.00023 -1.04722 D22 3.14141 0.00000 0.00022 -0.00003 0.00019 -3.14159 D23 -1.04753 0.00000 0.00028 0.00014 0.00042 -1.04711 D24 1.04693 0.00001 0.00020 0.00011 0.00032 1.04725 D25 -1.04729 0.00000 0.00016 -0.00030 -0.00014 -1.04743 D26 1.04696 0.00000 0.00022 -0.00013 0.00009 1.04705 D27 3.14142 0.00000 0.00014 -0.00016 -0.00001 3.14140 D28 1.04671 0.00000 0.00051 -0.00028 0.00023 1.04694 D29 -1.04761 0.00001 0.00050 -0.00022 0.00028 -1.04733 D30 3.14112 0.00000 0.00057 -0.00028 0.00029 3.14141 D31 3.14105 0.00000 0.00054 -0.00026 0.00028 3.14133 D32 1.04673 0.00001 0.00053 -0.00020 0.00033 1.04706 D33 -1.04772 0.00000 0.00060 -0.00026 0.00034 -1.04739 D34 -1.04745 -0.00001 0.00028 -0.00013 0.00015 -1.04730 D35 3.14141 0.00000 0.00027 -0.00007 0.00020 -3.14157 D36 1.04696 -0.00001 0.00034 -0.00014 0.00020 1.04716 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.001084 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-5.301480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410403 0.929376 -1.483069 2 1 0 0.049680 1.961352 -1.491214 3 1 0 1.503684 0.934244 -1.490251 4 1 0 0.050780 0.419378 -2.380732 5 6 0 0.410187 0.929411 1.483117 6 1 0 0.050217 1.961628 1.490428 7 1 0 0.049644 0.419957 2.380795 8 1 0 1.503428 0.933652 1.490805 9 6 0 -2.011601 0.073098 -0.000085 10 1 0 -2.384404 -0.440766 -0.890130 11 1 0 -2.384129 -0.440798 0.890090 12 1 0 -2.384328 1.100925 0.000072 13 6 0 0.410435 -1.639245 0.000080 14 1 0 1.503619 -1.647662 -0.000047 15 1 0 0.050406 -2.161996 0.890204 16 1 0 0.050150 -2.161840 -0.890081 17 15 0 -0.195244 0.073185 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093235 0.000000 3 H 1.093315 1.780191 0.000000 4 H 1.093263 1.780147 1.780161 0.000000 5 C 2.966185 3.168834 3.168071 3.913902 0.000000 6 H 3.168116 2.981642 3.471675 4.167062 1.093208 7 H 3.913962 4.167536 4.166980 4.761527 1.093326 8 H 3.168382 3.473037 2.981055 4.166948 1.093276 9 C 2.966236 3.168256 3.914000 3.168723 2.966179 10 H 3.168566 3.472209 4.167497 2.981923 3.914004 11 H 3.913907 4.167057 4.761497 4.167369 3.168178 12 H 3.168542 2.981386 4.167191 3.473108 3.168304 13 C 2.966065 3.913872 3.168458 3.167893 2.966040 14 H 3.167901 4.166833 2.981098 3.471463 3.168070 15 H 3.913898 4.761633 4.167168 4.166835 3.168247 16 H 3.168127 4.166782 3.472564 2.980726 3.913761 17 P 1.816430 2.418458 2.418405 2.418336 1.816384 6 7 8 9 10 6 H 0.000000 7 H 1.780310 0.000000 8 H 1.780043 1.780296 0.000000 9 C 3.168481 3.168223 3.913915 0.000000 10 H 4.167245 4.167060 4.761629 1.093260 0.000000 11 H 3.472477 2.980998 4.166901 1.093288 1.780220 12 H 2.981439 3.472144 4.167122 1.093322 1.780244 13 C 3.913717 3.168326 3.168073 2.966206 3.168588 14 H 4.166637 3.472391 2.980909 3.913794 4.167201 15 H 4.167079 2.981333 3.472035 3.168617 3.472826 16 H 4.761282 4.167051 4.166858 3.168258 2.981468 17 P 2.418220 2.418330 2.418333 1.816357 2.418456 11 12 13 14 15 11 H 0.000000 12 H 1.780181 0.000000 13 C 3.168277 3.913979 0.000000 14 H 4.166947 4.761392 1.093216 0.000000 15 H 2.981523 4.167363 1.093257 1.780144 0.000000 16 H 3.472277 4.167096 1.093297 1.780200 1.780285 17 P 2.418186 2.418334 1.816387 2.418150 2.418431 16 17 16 H 0.000000 17 P 2.418229 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176881 1.175324 0.729988 2 1 0 0.830853 1.482899 1.720354 3 1 0 2.160177 0.707062 0.825898 4 1 0 1.264244 2.059451 0.092876 5 6 0 -0.134656 -1.463711 1.067063 6 1 0 -0.486848 -1.170182 2.059487 7 1 0 -0.841847 -2.176497 0.634422 8 1 0 0.842046 -1.945274 1.164037 9 6 0 -1.628588 0.789812 -0.152780 10 1 0 -1.556312 1.672353 -0.793962 11 1 0 -2.343095 0.088296 -0.591679 12 1 0 -1.988944 1.094643 0.833413 13 6 0 0.586433 -0.501471 -1.644305 14 1 0 1.566859 -0.977816 -1.560754 15 1 0 -0.116621 -1.209607 -2.090926 16 1 0 0.670205 0.374517 -2.293092 17 15 0 -0.000076 0.000029 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091396 3.3090134 3.3088195 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6801279702 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.840116 -0.088460 -0.417615 0.334632 Ang= -65.70 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011388 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031919 -0.000032449 0.000004405 2 1 -0.000019100 0.000031870 0.000015955 3 1 -0.000013429 -0.000006085 0.000012775 4 1 -0.000014724 -0.000011532 -0.000013727 5 6 -0.000005382 -0.000037225 0.000001188 6 1 -0.000026662 0.000048960 0.000017104 7 1 0.000006685 0.000018374 -0.000018447 8 1 0.000011702 -0.000016546 -0.000001471 9 6 -0.000018230 0.000033668 0.000032969 10 1 0.000007778 -0.000011749 -0.000018615 11 1 -0.000002396 -0.000003999 0.000003198 12 1 0.000011036 -0.000015224 -0.000010560 13 6 -0.000039954 0.000018155 -0.000032050 14 1 0.000050757 -0.000007154 -0.000002174 15 1 -0.000016067 -0.000004124 0.000014938 16 1 0.000003921 -0.000006267 0.000008593 17 15 0.000032149 0.000001328 -0.000014083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050757 RMS 0.000020598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054786 RMS 0.000013338 Search for a local minimum. Step number 65 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= 8.45D-07 DEPred=-5.30D-08 R=-1.59D+01 Trust test=-1.59D+01 RLast= 1.71D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 ITU= 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 ITU= -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00042 0.00278 0.01084 0.01509 0.02704 Eigenvalues --- 0.03937 0.04524 0.05379 0.06239 0.06817 Eigenvalues --- 0.08109 0.08524 0.09397 0.09670 0.09955 Eigenvalues --- 0.11749 0.11992 0.13047 0.13545 0.15059 Eigenvalues --- 0.15866 0.17081 0.19523 0.20040 0.21461 Eigenvalues --- 0.23503 0.23957 0.25558 0.30080 0.34917 Eigenvalues --- 0.35728 0.37294 0.38416 0.39676 0.41144 Eigenvalues --- 0.41510 0.44413 0.48450 0.51745 0.53222 Eigenvalues --- 0.59904 0.71223 0.92115 1.02084 1.72330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.73581775D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.14117 0.05221 0.31308 0.38016 0.11338 Iteration 1 RMS(Cart)= 0.00022176 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 0.00004 0.00010 -0.00001 0.00010 2.06601 R2 2.06607 -0.00001 -0.00005 -0.00001 -0.00005 2.06601 R3 2.06597 0.00002 0.00005 -0.00001 0.00005 2.06602 R4 3.43256 -0.00003 -0.00010 0.00001 -0.00009 3.43247 R5 2.06586 0.00005 0.00014 0.00001 0.00016 2.06602 R6 2.06609 -0.00003 -0.00008 0.00001 -0.00006 2.06602 R7 2.06599 0.00001 0.00004 -0.00003 0.00001 2.06600 R8 3.43247 0.00000 0.00002 -0.00003 -0.00001 3.43246 R9 2.06596 0.00002 0.00004 0.00003 0.00007 2.06603 R10 2.06601 0.00001 -0.00001 0.00004 0.00003 2.06605 R11 2.06608 -0.00002 -0.00006 0.00001 -0.00006 2.06602 R12 3.43242 0.00000 0.00004 -0.00003 0.00001 3.43242 R13 2.06588 0.00005 0.00013 0.00002 0.00015 2.06603 R14 2.06596 0.00002 0.00006 0.00001 0.00007 2.06602 R15 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06601 R16 3.43247 0.00000 -0.00005 0.00001 -0.00004 3.43244 A1 1.90254 0.00002 0.00006 0.00000 0.00006 1.90260 A2 1.90254 0.00001 0.00003 0.00002 0.00005 1.90259 A3 1.91879 -0.00002 -0.00020 0.00002 -0.00018 1.91861 A4 1.90246 0.00001 0.00011 0.00005 0.00017 1.90263 A5 1.91865 -0.00001 -0.00006 -0.00006 -0.00012 1.91853 A6 1.91861 0.00000 0.00006 -0.00004 0.00003 1.91864 A7 1.90275 -0.00001 -0.00015 0.00002 -0.00013 1.90262 A8 1.90240 0.00001 0.00016 0.00003 0.00019 1.90259 A9 1.91856 0.00002 0.00000 0.00005 0.00005 1.91861 A10 1.90264 0.00000 -0.00004 0.00001 -0.00003 1.90261 A11 1.91860 0.00000 0.00002 -0.00005 -0.00003 1.91857 A12 1.91864 -0.00002 0.00001 -0.00006 -0.00005 1.91860 A13 1.90259 0.00001 0.00000 0.00003 0.00002 1.90262 A14 1.90259 0.00001 0.00005 -0.00009 -0.00005 1.90254 A15 1.91885 -0.00002 -0.00024 -0.00005 -0.00029 1.91856 A16 1.90245 0.00001 0.00015 -0.00001 0.00015 1.90260 A17 1.91848 0.00001 0.00011 0.00003 0.00015 1.91862 A18 1.91864 0.00000 -0.00007 0.00009 0.00002 1.91865 A19 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A20 1.90261 -0.00001 -0.00003 0.00001 -0.00003 1.90258 A21 1.91846 0.00001 0.00011 0.00001 0.00013 1.91859 A22 1.90269 0.00000 -0.00007 -0.00003 -0.00010 1.90259 A23 1.91879 -0.00002 -0.00016 -0.00002 -0.00018 1.91861 A24 1.91849 0.00001 0.00014 0.00002 0.00016 1.91864 A25 1.91064 0.00000 -0.00006 -0.00001 -0.00007 1.91057 A26 1.91071 0.00000 -0.00006 -0.00001 -0.00006 1.91065 A27 1.91052 0.00000 0.00013 -0.00003 0.00010 1.91062 A28 1.91069 0.00000 -0.00008 0.00006 -0.00001 1.91067 A29 1.91053 0.00001 0.00008 -0.00001 0.00007 1.91060 A30 1.91071 0.00000 -0.00002 -0.00001 -0.00002 1.91069 D1 -1.04793 0.00001 0.00054 -0.00005 0.00049 -1.04744 D2 1.04658 0.00000 0.00037 0.00002 0.00039 1.04697 D3 3.14105 0.00000 0.00040 -0.00002 0.00038 3.14143 D4 1.04655 0.00000 0.00045 -0.00007 0.00038 1.04692 D5 3.14106 0.00000 0.00028 0.00000 0.00028 3.14133 D6 -1.04766 -0.00001 0.00030 -0.00003 0.00027 -1.04739 D7 3.14081 0.00001 0.00059 -0.00007 0.00052 3.14133 D8 -1.04787 0.00000 0.00042 0.00000 0.00042 -1.04744 D9 1.04660 0.00000 0.00045 -0.00003 0.00042 1.04702 D10 1.04690 0.00000 0.00017 -0.00011 0.00006 1.04697 D11 -1.04762 0.00001 0.00033 -0.00013 0.00019 -1.04743 D12 3.14110 0.00001 0.00034 -0.00016 0.00019 3.14129 D13 3.14146 0.00000 0.00000 -0.00008 -0.00008 3.14138 D14 1.04694 0.00000 0.00015 -0.00011 0.00005 1.04698 D15 -1.04753 0.00000 0.00017 -0.00013 0.00004 -1.04749 D16 -1.04725 -0.00001 -0.00004 -0.00013 -0.00017 -1.04742 D17 3.14141 -0.00001 0.00012 -0.00016 -0.00004 3.14137 D18 1.04695 0.00000 0.00014 -0.00019 -0.00005 1.04690 D19 1.04713 0.00000 0.00010 -0.00013 -0.00003 1.04710 D20 -3.14158 0.00000 -0.00006 -0.00010 -0.00016 3.14145 D21 -1.04722 0.00000 -0.00002 -0.00008 -0.00010 -1.04732 D22 -3.14159 0.00000 0.00002 -0.00010 -0.00009 3.14151 D23 -1.04711 0.00000 -0.00014 -0.00008 -0.00022 -1.04733 D24 1.04725 0.00000 -0.00010 -0.00006 -0.00016 1.04709 D25 -1.04743 0.00001 0.00023 -0.00004 0.00020 -1.04723 D26 1.04705 0.00000 0.00008 -0.00001 0.00006 1.04711 D27 3.14140 0.00001 0.00012 0.00001 0.00013 3.14153 D28 1.04694 0.00000 0.00024 -0.00009 0.00015 1.04709 D29 -1.04733 0.00000 0.00018 -0.00005 0.00013 -1.04719 D30 3.14141 0.00000 0.00024 -0.00012 0.00012 3.14153 D31 3.14133 0.00000 0.00022 -0.00008 0.00014 3.14147 D32 1.04706 0.00000 0.00017 -0.00005 0.00012 1.04718 D33 -1.04739 0.00000 0.00022 -0.00011 0.00011 -1.04728 D34 -1.04730 0.00000 0.00012 -0.00012 0.00001 -1.04730 D35 -3.14157 0.00000 0.00007 -0.00008 -0.00001 -3.14159 D36 1.04716 0.00000 0.00012 -0.00015 -0.00002 1.04714 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.000894 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-3.578484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410336 0.929410 -1.483039 2 1 0 0.049803 1.961510 -1.490741 3 1 0 1.503590 0.933996 -1.490321 4 1 0 0.050318 0.419711 -2.380744 5 6 0 0.410247 0.929492 1.483031 6 1 0 0.050114 1.961739 1.490406 7 1 0 0.049740 0.420077 2.380705 8 1 0 1.503494 0.933672 1.490697 9 6 0 -2.011539 0.073071 -0.000078 10 1 0 -2.384068 -0.440789 -0.890284 11 1 0 -2.384216 -0.440930 0.889995 12 1 0 -2.384269 1.100865 -0.000065 13 6 0 0.410443 -1.639282 0.000089 14 1 0 1.503703 -1.647870 0.000075 15 1 0 0.050211 -2.161895 0.890256 16 1 0 0.050198 -2.162025 -0.889987 17 15 0 -0.195179 0.073147 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093286 0.000000 3 H 1.093288 1.780248 0.000000 4 H 1.093288 1.780239 1.780264 0.000000 5 C 2.966070 3.168328 3.168003 3.913845 0.000000 6 H 3.168097 2.981147 3.471827 4.166972 1.093290 7 H 3.913818 4.167027 4.166850 4.761449 1.093292 8 H 3.168300 3.472556 2.981019 4.167005 1.093282 9 C 2.966136 3.168187 3.913840 3.168435 2.966162 10 H 3.168201 3.472077 4.167009 2.981304 3.913885 11 H 3.913903 4.167022 4.761445 4.167180 3.168402 12 H 3.168347 2.981196 4.167032 3.472581 3.168323 13 C 2.966116 3.913865 3.168288 3.168202 2.966095 14 H 3.168193 4.167011 2.981159 3.472105 3.168217 15 H 3.913871 4.761473 4.167013 4.167029 3.168231 16 H 3.168340 4.167067 3.472477 2.981227 3.913864 17 P 1.816385 2.418317 2.418253 2.418335 1.816379 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780235 1.780252 0.000000 9 C 3.168442 3.168188 3.913886 0.000000 10 H 4.167142 4.166999 4.761445 1.093296 0.000000 11 H 3.472647 2.981223 4.167093 1.093305 1.780278 12 H 2.981415 3.472167 4.167137 1.093293 1.780221 13 C 3.913851 3.168344 3.168086 2.966167 3.168350 14 H 4.166927 3.472437 2.980992 3.913893 4.167079 15 H 4.167078 2.981279 3.472045 3.168372 3.472499 16 H 4.761481 4.167095 4.166902 3.168335 2.981326 17 P 2.418314 2.418280 2.418296 1.816360 2.418260 11 12 13 14 15 11 H 0.000000 12 H 1.780264 0.000000 13 C 3.168296 3.913927 0.000000 14 H 4.167082 4.761499 1.093293 0.000000 15 H 2.981302 4.167130 1.093293 1.780248 0.000000 16 H 3.472301 4.167139 1.093285 1.780237 1.780243 17 P 2.418313 2.418330 1.816368 2.418284 2.418301 16 17 16 H 0.000000 17 P 2.418324 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198102 1.224635 -1.326721 2 1 0 -0.289824 2.161545 -1.044933 3 1 0 1.260251 1.415038 -1.502401 4 1 0 -0.254131 0.851039 -2.249321 5 6 0 0.755569 0.632781 1.525736 6 1 0 0.270848 1.566890 1.821994 7 1 0 0.640319 -0.098917 2.329865 8 1 0 1.820576 0.819807 1.364341 9 6 0 -1.767998 -0.306652 0.281873 10 1 0 -2.230454 -0.687873 -0.632512 11 1 0 -1.895921 -1.043313 1.079546 12 1 0 -2.265780 0.622503 0.572001 13 6 0 0.814368 -1.550726 -0.480893 14 1 0 1.879620 -1.374490 -0.652560 15 1 0 0.699708 -2.293619 0.312992 16 1 0 0.365060 -1.938475 -1.399068 17 15 0 -0.000035 -0.000024 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091235 3.3090461 3.3089843 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815754847 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.766689 0.555569 -0.177142 -0.268612 Ang= 79.89 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011236 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004566 -0.000002957 0.000006373 2 1 0.000000376 0.000003829 0.000001597 3 1 -0.000000171 0.000002877 -0.000005086 4 1 0.000003765 0.000000260 -0.000000373 5 6 -0.000008881 -0.000019769 -0.000005683 6 1 -0.000002033 0.000001155 0.000003521 7 1 0.000001089 -0.000000335 -0.000002783 8 1 0.000005174 -0.000005103 -0.000001977 9 6 -0.000009454 -0.000008393 0.000002140 10 1 -0.000002315 -0.000003398 0.000005267 11 1 0.000002567 0.000003232 -0.000008465 12 1 0.000004275 0.000002787 0.000002654 13 6 -0.000002565 -0.000014626 -0.000007037 14 1 0.000000951 -0.000005517 -0.000000640 15 1 0.000002167 -0.000006660 -0.000000365 16 1 -0.000003646 0.000004500 -0.000004579 17 15 0.000013265 0.000048116 0.000015435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048116 RMS 0.000009061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019995 RMS 0.000004475 Search for a local minimum. Step number 66 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 1.52D-07 DEPred=-3.58D-08 R=-4.24D+00 Trust test=-4.24D+00 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 ITU= 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 ITU= 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00312 0.00678 0.01674 0.02873 Eigenvalues --- 0.03710 0.03818 0.04737 0.06232 0.07000 Eigenvalues --- 0.07287 0.08010 0.09033 0.10228 0.10842 Eigenvalues --- 0.11484 0.11973 0.13293 0.13564 0.15998 Eigenvalues --- 0.17600 0.17679 0.18259 0.20465 0.20821 Eigenvalues --- 0.22011 0.23763 0.25788 0.29494 0.32380 Eigenvalues --- 0.35462 0.37335 0.38298 0.39996 0.40693 Eigenvalues --- 0.41426 0.45552 0.48097 0.50838 0.55679 Eigenvalues --- 0.62781 0.78520 1.00509 1.08541 1.76507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.37783973D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.69046 0.10848 0.07741 -0.06049 0.18414 Iteration 1 RMS(Cart)= 0.00016107 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 -0.00001 0.00000 -0.00001 2.06600 R2 2.06601 0.00000 0.00000 0.00002 0.00002 2.06604 R3 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R4 3.43247 0.00000 0.00001 0.00004 0.00005 3.43252 R5 2.06602 0.00000 -0.00001 0.00004 0.00002 2.06604 R6 2.06602 0.00000 -0.00001 0.00006 0.00005 2.06607 R7 2.06600 0.00000 0.00001 0.00000 0.00001 2.06602 R8 3.43246 -0.00002 0.00000 -0.00005 -0.00005 3.43241 R9 2.06603 0.00000 -0.00002 0.00004 0.00002 2.06605 R10 2.06605 -0.00001 -0.00002 0.00002 0.00000 2.06604 R11 2.06602 0.00000 0.00000 0.00003 0.00003 2.06606 R12 3.43242 0.00000 0.00000 -0.00004 -0.00004 3.43239 R13 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R16 3.43244 0.00002 0.00001 0.00007 0.00009 3.43252 A1 1.90260 0.00000 0.00000 -0.00007 -0.00008 1.90253 A2 1.90259 0.00000 -0.00001 0.00003 0.00003 1.90262 A3 1.91861 0.00000 0.00002 0.00004 0.00006 1.91867 A4 1.90263 -0.00001 -0.00003 0.00005 0.00002 1.90265 A5 1.91853 0.00001 0.00002 0.00007 0.00009 1.91862 A6 1.91864 0.00000 0.00000 -0.00012 -0.00012 1.91852 A7 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90261 A8 1.90259 0.00000 -0.00002 0.00012 0.00010 1.90269 A9 1.91861 0.00000 -0.00002 0.00009 0.00008 1.91869 A10 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A11 1.91857 0.00000 0.00002 0.00002 0.00004 1.91861 A12 1.91860 0.00000 0.00002 -0.00022 -0.00020 1.91840 A13 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A14 1.90254 0.00000 0.00003 -0.00010 -0.00007 1.90247 A15 1.91856 0.00000 0.00002 0.00000 0.00002 1.91858 A16 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A17 1.91862 0.00000 -0.00001 0.00005 0.00004 1.91866 A18 1.91865 -0.00001 -0.00002 0.00004 0.00002 1.91868 A19 1.90259 -0.00001 -0.00001 -0.00002 -0.00003 1.90256 A20 1.90258 0.00000 -0.00002 0.00003 0.00001 1.90259 A21 1.91859 0.00001 -0.00001 0.00001 0.00000 1.91858 A22 1.90259 0.00000 0.00002 0.00002 0.00004 1.90263 A23 1.91861 0.00001 0.00003 0.00001 0.00004 1.91864 A24 1.91864 -0.00001 -0.00001 -0.00004 -0.00005 1.91859 A25 1.91057 0.00000 0.00001 0.00007 0.00007 1.91064 A26 1.91065 0.00000 0.00000 -0.00006 -0.00006 1.91059 A27 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A28 1.91067 0.00000 -0.00002 0.00015 0.00013 1.91081 A29 1.91060 0.00000 0.00000 -0.00004 -0.00004 1.91056 A30 1.91069 -0.00001 0.00001 -0.00011 -0.00009 1.91059 D1 -1.04744 0.00000 -0.00005 0.00015 0.00010 -1.04734 D2 1.04697 0.00000 -0.00006 0.00034 0.00028 1.04725 D3 3.14143 0.00000 -0.00005 0.00017 0.00012 3.14155 D4 1.04692 0.00000 -0.00003 0.00013 0.00010 1.04702 D5 3.14133 0.00000 -0.00004 0.00032 0.00027 -3.14158 D6 -1.04739 0.00000 -0.00003 0.00015 0.00011 -1.04728 D7 3.14133 0.00000 -0.00005 0.00016 0.00011 3.14143 D8 -1.04744 0.00000 -0.00007 0.00035 0.00028 -1.04717 D9 1.04702 -0.00001 -0.00006 0.00017 0.00012 1.04714 D10 1.04697 0.00000 0.00001 -0.00010 -0.00009 1.04688 D11 -1.04743 0.00000 0.00002 -0.00016 -0.00014 -1.04757 D12 3.14129 0.00000 0.00002 -0.00010 -0.00008 3.14120 D13 3.14138 0.00000 0.00002 -0.00005 -0.00004 3.14134 D14 1.04698 0.00000 0.00003 -0.00012 -0.00009 1.04689 D15 -1.04749 0.00000 0.00002 -0.00005 -0.00003 -1.04752 D16 -1.04742 0.00000 0.00003 -0.00017 -0.00014 -1.04756 D17 3.14137 0.00000 0.00004 -0.00023 -0.00019 3.14118 D18 1.04690 0.00000 0.00004 -0.00017 -0.00013 1.04677 D19 1.04710 0.00000 0.00002 -0.00015 -0.00013 1.04697 D20 3.14145 0.00000 0.00002 -0.00001 0.00001 3.14146 D21 -1.04732 0.00000 0.00002 -0.00003 -0.00001 -1.04733 D22 3.14151 0.00000 0.00002 -0.00013 -0.00011 3.14140 D23 -1.04733 0.00000 0.00002 0.00001 0.00002 -1.04731 D24 1.04709 0.00000 0.00002 -0.00002 0.00000 1.04709 D25 -1.04723 0.00000 -0.00001 -0.00005 -0.00006 -1.04730 D26 1.04711 0.00000 -0.00002 0.00009 0.00007 1.04719 D27 3.14153 0.00000 -0.00002 0.00007 0.00005 3.14158 D28 1.04709 0.00000 -0.00002 -0.00016 -0.00018 1.04691 D29 -1.04719 0.00000 -0.00003 -0.00021 -0.00024 -1.04743 D30 3.14153 0.00000 -0.00002 -0.00030 -0.00032 3.14121 D31 3.14147 0.00000 -0.00002 -0.00018 -0.00020 3.14127 D32 1.04718 0.00000 -0.00003 -0.00023 -0.00026 1.04692 D33 -1.04728 0.00000 -0.00002 -0.00032 -0.00034 -1.04762 D34 -1.04730 0.00000 0.00001 -0.00017 -0.00016 -1.04746 D35 -3.14159 0.00000 0.00000 -0.00022 -0.00022 3.14138 D36 1.04714 0.00000 0.00001 -0.00032 -0.00030 1.04684 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-4.168116D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410311 0.929462 -1.483037 2 1 0 0.049929 1.961610 -1.490753 3 1 0 1.503577 0.933974 -1.490498 4 1 0 0.050093 0.419729 -2.380638 5 6 0 0.410259 0.929500 1.483112 6 1 0 0.050266 1.961808 1.490549 7 1 0 0.049717 0.420104 2.380814 8 1 0 1.503515 0.933416 1.490662 9 6 0 -2.011519 0.073015 -0.000175 10 1 0 -2.383947 -0.440837 -0.890438 11 1 0 -2.384274 -0.441035 0.889835 12 1 0 -2.384361 1.100787 -0.000216 13 6 0 0.410438 -1.639239 0.000165 14 1 0 1.503693 -1.647837 -0.000079 15 1 0 0.050421 -2.161806 0.890444 16 1 0 0.049988 -2.161993 -0.889822 17 15 0 -0.195179 0.073241 0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093301 1.780205 0.000000 4 H 1.093286 1.780251 1.780284 0.000000 5 C 2.966148 3.168432 3.168236 3.913841 0.000000 6 H 3.168215 2.981303 3.472060 4.167026 1.093302 7 H 3.913927 4.167167 4.167113 4.761453 1.093319 8 H 3.168279 3.472597 2.981160 4.166926 1.093289 9 C 2.966082 3.168309 3.913849 3.168132 2.966263 10 H 3.168087 3.472158 4.166896 2.980910 3.913969 11 H 3.913884 4.167163 4.761515 4.166900 3.168558 12 H 3.168328 2.981356 4.167113 3.472293 3.168518 13 C 2.966161 3.913939 3.168352 3.168189 2.966067 14 H 3.168141 4.166971 2.981123 3.472009 3.168299 15 H 3.913933 4.761582 4.167061 4.167050 3.168108 16 H 3.168412 4.167160 3.472570 2.981245 3.913814 17 P 1.816413 2.418386 2.418356 2.418266 1.816351 6 7 8 9 10 6 H 0.000000 7 H 1.780288 0.000000 8 H 1.780315 1.780279 0.000000 9 C 3.168715 3.168324 3.913867 0.000000 10 H 4.167397 4.167137 4.761362 1.093304 0.000000 11 H 3.472967 2.981425 4.167135 1.093303 1.780273 12 H 2.981803 3.472373 4.167291 1.093309 1.780196 13 C 3.913887 3.168360 3.167799 2.966090 3.168269 14 H 4.167008 3.472618 2.980801 3.913828 4.166933 15 H 4.167051 2.981184 3.471619 3.168474 3.472669 16 H 4.761502 4.167048 4.166654 3.168051 2.981010 17 P 2.418355 2.418306 2.418121 1.816340 2.418263 11 12 13 14 15 11 H 0.000000 12 H 1.780282 0.000000 13 C 3.168221 3.913904 0.000000 14 H 4.167086 4.761501 1.093289 0.000000 15 H 2.981408 4.167247 1.093291 1.780223 0.000000 16 H 3.471960 4.166916 1.093285 1.780241 1.780267 17 P 2.418323 2.418340 1.816414 2.418320 2.418369 16 17 16 H 0.000000 17 P 2.418325 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609947 1.505246 -0.813290 2 1 0 -0.950391 2.222947 -0.062113 3 1 0 0.190022 1.960132 -1.403573 4 1 0 -1.444849 1.259037 -1.474799 5 6 0 1.386063 0.422770 1.095171 6 1 0 1.056093 1.135234 1.855977 7 1 0 1.759038 -0.478481 1.589116 8 1 0 2.196167 0.871676 0.514228 9 6 0 -1.338062 -0.745047 0.976590 10 1 0 -2.176741 -1.002385 0.324126 11 1 0 -0.978945 -1.652390 1.469617 12 1 0 -1.682223 -0.038915 1.737022 13 6 0 0.561956 -1.182969 -1.258549 14 1 0 1.367660 -0.741679 -1.851324 15 1 0 0.931213 -2.092304 -0.776839 16 1 0 -0.267113 -1.442936 -1.922127 17 15 0 0.000001 0.000004 0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091850 3.3090335 3.3088593 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6805194709 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.952172 -0.139808 -0.260345 -0.077738 Ang= -35.58 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013255 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006597 -0.000009046 0.000011988 2 1 -0.000008719 0.000004318 0.000004158 3 1 -0.000005698 -0.000009901 -0.000005496 4 1 0.000003967 0.000002987 -0.000008573 5 6 -0.000012674 0.000003209 0.000019342 6 1 0.000005901 -0.000011165 -0.000005635 7 1 0.000007805 0.000013915 -0.000006748 8 1 -0.000001262 0.000009276 0.000011296 9 6 -0.000022956 -0.000000384 -0.000003305 10 1 0.000011116 -0.000003500 0.000008941 11 1 0.000004681 0.000005090 -0.000005091 12 1 0.000006189 -0.000007354 0.000006113 13 6 0.000009067 0.000017468 0.000005724 14 1 0.000002249 0.000005583 -0.000001667 15 1 -0.000006466 0.000009882 -0.000000981 16 1 0.000002098 -0.000009168 -0.000002858 17 15 -0.000001895 -0.000021211 -0.000027210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027210 RMS 0.000009639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022011 RMS 0.000007023 Search for a local minimum. Step number 67 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -2.02D-06 DEPred=-4.17D-09 R= 4.85D+02 TightC=F SS= 1.41D+00 RLast= 1.10D-03 DXNew= 8.4090D-02 3.2952D-03 Trust test= 4.85D+02 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 ITU= -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 ITU= 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00414 0.01140 0.02218 0.03070 Eigenvalues --- 0.03394 0.03838 0.04604 0.05079 0.05711 Eigenvalues --- 0.06981 0.07644 0.09230 0.09524 0.10457 Eigenvalues --- 0.11639 0.11882 0.12850 0.13775 0.14796 Eigenvalues --- 0.15450 0.17731 0.18233 0.20087 0.20857 Eigenvalues --- 0.22765 0.24077 0.25980 0.28291 0.34745 Eigenvalues --- 0.35176 0.36402 0.37905 0.39705 0.40127 Eigenvalues --- 0.40924 0.44727 0.46449 0.49640 0.50818 Eigenvalues --- 0.64478 0.75510 0.94799 1.05273 1.58762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.29633387D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.25218 0.16293 0.05635 0.01396 0.51458 Iteration 1 RMS(Cart)= 0.00016676 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00001 0.00002 0.00003 2.06603 R2 2.06604 -0.00001 -0.00001 -0.00002 -0.00003 2.06601 R3 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R4 3.43252 -0.00001 -0.00004 -0.00002 -0.00006 3.43246 R5 2.06604 -0.00001 -0.00002 0.00001 -0.00001 2.06603 R6 2.06607 -0.00001 -0.00005 -0.00002 -0.00007 2.06601 R7 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43241 0.00002 0.00005 0.00000 0.00005 3.43246 R9 2.06605 -0.00001 -0.00003 0.00000 -0.00003 2.06601 R10 2.06604 -0.00001 -0.00002 0.00001 -0.00001 2.06603 R11 2.06606 -0.00001 -0.00003 -0.00004 -0.00006 2.06599 R12 3.43239 0.00000 0.00004 0.00002 0.00007 3.43245 R13 2.06602 0.00000 0.00000 0.00002 0.00001 2.06603 R14 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R15 2.06601 0.00001 0.00001 -0.00001 0.00000 2.06601 R16 3.43252 -0.00002 -0.00006 -0.00001 -0.00007 3.43245 A1 1.90253 0.00001 0.00005 0.00001 0.00007 1.90259 A2 1.90262 0.00000 -0.00003 0.00000 -0.00003 1.90259 A3 1.91867 -0.00001 -0.00005 -0.00003 -0.00008 1.91860 A4 1.90265 -0.00001 -0.00004 -0.00002 -0.00006 1.90259 A5 1.91862 0.00000 -0.00003 0.00003 0.00000 1.91862 A6 1.91852 0.00002 0.00009 0.00001 0.00010 1.91862 A7 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A8 1.90269 -0.00001 -0.00008 -0.00003 -0.00011 1.90258 A9 1.91869 -0.00001 -0.00008 -0.00001 -0.00009 1.91860 A10 1.90261 -0.00001 0.00000 0.00000 0.00000 1.90260 A11 1.91861 0.00001 -0.00001 0.00001 0.00000 1.91861 A12 1.91840 0.00002 0.00017 0.00004 0.00021 1.91861 A13 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A14 1.90247 0.00001 0.00010 0.00002 0.00012 1.90259 A15 1.91858 -0.00001 0.00001 0.00000 0.00001 1.91859 A16 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A17 1.91866 0.00000 -0.00004 0.00001 -0.00003 1.91863 A18 1.91868 -0.00001 -0.00006 0.00000 -0.00006 1.91862 A19 1.90256 0.00001 0.00001 0.00003 0.00004 1.90260 A20 1.90259 0.00000 -0.00001 0.00002 0.00000 1.90260 A21 1.91858 0.00000 -0.00001 0.00002 0.00001 1.91860 A22 1.90263 0.00000 -0.00002 -0.00003 -0.00004 1.90259 A23 1.91864 -0.00002 -0.00001 -0.00003 -0.00005 1.91860 A24 1.91859 0.00001 0.00004 -0.00001 0.00003 1.91862 A25 1.91064 0.00000 -0.00005 -0.00001 -0.00005 1.91059 A26 1.91059 0.00000 0.00004 0.00002 0.00006 1.91064 A27 1.91061 0.00000 0.00003 -0.00002 0.00001 1.91062 A28 1.91081 -0.00001 -0.00013 -0.00001 -0.00013 1.91067 A29 1.91056 0.00000 0.00003 0.00003 0.00007 1.91063 A30 1.91059 0.00000 0.00007 -0.00002 0.00005 1.91065 D1 -1.04734 0.00000 -0.00004 -0.00017 -0.00020 -1.04754 D2 1.04725 0.00000 -0.00020 -0.00017 -0.00036 1.04688 D3 3.14155 0.00000 -0.00006 -0.00019 -0.00026 3.14129 D4 1.04702 0.00001 -0.00002 -0.00015 -0.00017 1.04685 D5 -3.14158 0.00000 -0.00018 -0.00015 -0.00033 3.14128 D6 -1.04728 0.00000 -0.00005 -0.00018 -0.00023 -1.04750 D7 3.14143 0.00000 -0.00003 -0.00015 -0.00018 3.14125 D8 -1.04717 0.00000 -0.00019 -0.00015 -0.00034 -1.04751 D9 1.04714 0.00000 -0.00006 -0.00018 -0.00024 1.04690 D10 1.04688 0.00000 0.00011 -0.00007 0.00005 1.04693 D11 -1.04757 0.00000 0.00017 -0.00008 0.00009 -1.04748 D12 3.14120 0.00000 0.00014 -0.00007 0.00007 3.14127 D13 3.14134 0.00000 0.00006 -0.00008 -0.00002 3.14133 D14 1.04689 0.00000 0.00012 -0.00009 0.00003 1.04692 D15 -1.04752 0.00000 0.00009 -0.00009 0.00000 -1.04751 D16 -1.04756 0.00000 0.00016 -0.00005 0.00011 -1.04745 D17 3.14118 0.00000 0.00022 -0.00006 0.00015 3.14133 D18 1.04677 0.00000 0.00018 -0.00005 0.00013 1.04690 D19 1.04697 0.00000 0.00015 -0.00002 0.00014 1.04711 D20 3.14146 0.00000 0.00004 -0.00002 0.00002 3.14148 D21 -1.04733 0.00000 0.00005 0.00001 0.00005 -1.04728 D22 3.14140 0.00000 0.00013 -0.00002 0.00011 3.14150 D23 -1.04731 0.00000 0.00002 -0.00003 -0.00001 -1.04731 D24 1.04709 0.00000 0.00002 0.00000 0.00002 1.04711 D25 -1.04730 0.00000 0.00006 -0.00004 0.00002 -1.04727 D26 1.04719 0.00000 -0.00005 -0.00004 -0.00009 1.04710 D27 3.14158 0.00000 -0.00004 -0.00001 -0.00006 3.14152 D28 1.04691 0.00000 0.00017 -0.00002 0.00015 1.04706 D29 -1.04743 0.00000 0.00019 -0.00003 0.00017 -1.04727 D30 3.14121 0.00000 0.00029 -0.00003 0.00026 3.14147 D31 3.14127 0.00000 0.00018 0.00000 0.00018 3.14145 D32 1.04692 0.00000 0.00020 0.00000 0.00020 1.04713 D33 -1.04762 0.00000 0.00029 0.00000 0.00029 -1.04732 D34 -1.04746 0.00000 0.00017 -0.00005 0.00012 -1.04734 D35 3.14138 0.00000 0.00019 -0.00006 0.00014 3.14152 D36 1.04684 0.00000 0.00029 -0.00006 0.00023 1.04707 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000583 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-8.102149D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410360 0.929412 -1.483032 2 1 0 0.049726 1.961487 -1.490777 3 1 0 1.503608 0.934113 -1.490357 4 1 0 0.050402 0.419647 -2.380725 5 6 0 0.410248 0.929496 1.483056 6 1 0 0.050133 1.961754 1.490403 7 1 0 0.049711 0.420139 2.380741 8 1 0 1.503502 0.933664 1.490762 9 6 0 -2.011528 0.073056 -0.000085 10 1 0 -2.384064 -0.440822 -0.890266 11 1 0 -2.384211 -0.440941 0.889979 12 1 0 -2.384230 1.100842 -0.000048 13 6 0 0.410426 -1.639293 0.000073 14 1 0 1.503688 -1.647924 0.000004 15 1 0 0.050208 -2.161884 0.890245 16 1 0 0.050100 -2.162008 -0.889986 17 15 0 -0.195152 0.073160 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093283 1.780245 0.000000 4 H 1.093290 1.780247 1.780236 0.000000 5 C 2.966088 3.168385 3.168066 3.913853 0.000000 6 H 3.168092 2.981180 3.471824 4.166980 1.093294 7 H 3.913842 4.167061 4.166939 4.761466 1.093284 8 H 3.168348 3.472673 2.981119 4.167028 1.093289 9 C 2.966145 3.168139 3.913887 3.168458 2.966175 10 H 3.168235 3.472036 4.167079 2.981358 3.913900 11 H 3.913907 4.166978 4.761503 4.167188 3.168413 12 H 3.168337 2.981128 4.167025 3.472619 3.168290 13 C 2.966116 3.913866 3.168414 3.168130 2.966128 14 H 3.168189 4.167047 2.981291 3.471997 3.168304 15 H 3.913856 4.761456 4.167114 4.166959 3.168231 16 H 3.168338 4.167032 3.472621 2.981148 3.913877 17 P 1.816380 2.418305 2.418312 2.418320 1.816379 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780239 1.780247 0.000000 9 C 3.168466 3.168201 3.913911 0.000000 10 H 4.167166 4.167013 4.761478 1.093287 0.000000 11 H 3.472677 2.981242 4.167108 1.093297 1.780245 12 H 2.981398 3.472114 4.167124 1.093276 1.780229 13 C 3.913877 3.168431 3.168134 2.966141 3.168313 14 H 4.166999 3.472584 2.981099 3.913887 4.167048 15 H 4.167083 2.981346 3.472046 3.168343 3.472457 16 H 4.761477 4.167150 4.166956 3.168240 2.981214 17 P 2.418307 2.418307 2.418309 1.816376 2.418287 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168276 3.913877 0.000000 14 H 4.167088 4.761472 1.093296 0.000000 15 H 2.981282 4.167072 1.093282 1.780250 0.000000 16 H 3.472206 4.167030 1.093284 1.780248 1.780231 17 P 2.418329 2.418303 1.816375 2.418303 2.418292 16 17 16 H 0.000000 17 P 2.418311 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648420 0.552054 -1.604357 2 1 0 0.730084 1.642208 -1.618106 3 1 0 1.637404 0.118653 -1.775656 4 1 0 -0.023142 0.235090 -2.406742 5 6 0 1.124754 0.532337 1.323167 6 1 0 1.209384 1.622351 1.324224 7 1 0 0.741197 0.203971 2.292872 8 1 0 2.115945 0.098345 1.166734 9 6 0 -1.642083 0.727219 0.272057 10 1 0 -2.325438 0.411473 -0.520790 11 1 0 -2.039683 0.399516 1.236331 12 1 0 -1.571777 1.818224 0.268046 13 6 0 -0.131065 -1.811617 0.009121 14 1 0 0.853815 -2.257288 -0.154241 15 1 0 -0.520784 -2.152187 0.972135 16 1 0 -0.806864 -2.140350 -0.784920 17 15 0 -0.000020 0.000003 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090919 3.3090250 3.3089844 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810667847 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.871079 0.338835 0.207991 0.288360 Ang= 58.83 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011861 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003119 0.000006956 -0.000008484 2 1 0.000003947 0.000002454 -0.000001380 3 1 0.000003633 -0.000004337 0.000004238 4 1 0.000000686 0.000000715 -0.000003022 5 6 -0.000001863 0.000004197 -0.000002865 6 1 -0.000000857 -0.000002126 0.000000084 7 1 -0.000002326 -0.000000629 0.000003361 8 1 0.000000926 -0.000003579 -0.000000509 9 6 0.000011124 -0.000004848 -0.000002654 10 1 -0.000000314 0.000000120 -0.000004044 11 1 -0.000000990 0.000001387 -0.000002542 12 1 0.000004098 0.000010282 -0.000004348 13 6 0.000000148 0.000004480 -0.000000229 14 1 -0.000001405 0.000001532 0.000000815 15 1 -0.000001248 -0.000005354 0.000005827 16 1 -0.000003036 0.000000622 -0.000004125 17 15 -0.000015642 -0.000011874 0.000019876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019876 RMS 0.000005419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013919 RMS 0.000003442 Search for a local minimum. Step number 68 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 1.39D-06 DEPred=-8.10D-09 R=-1.72D+02 Trust test=-1.72D+02 RLast= 1.14D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 ITU= -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 ITU= 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00178 0.00850 0.01916 0.03281 Eigenvalues --- 0.03873 0.04458 0.05519 0.05766 0.06840 Eigenvalues --- 0.06985 0.08451 0.08991 0.09404 0.09959 Eigenvalues --- 0.10739 0.11315 0.12563 0.13678 0.14855 Eigenvalues --- 0.17457 0.18216 0.19308 0.19670 0.21255 Eigenvalues --- 0.23987 0.24262 0.25735 0.28852 0.32862 Eigenvalues --- 0.33930 0.36737 0.38485 0.39378 0.40850 Eigenvalues --- 0.41991 0.43893 0.45643 0.48511 0.53364 Eigenvalues --- 0.58331 0.82874 0.90936 1.04773 1.40219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.62095117D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.60409 0.26495 0.13526 -0.02919 0.02489 Iteration 1 RMS(Cart)= 0.00017269 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 -0.00001 0.00004 0.00004 2.06607 R2 2.06601 0.00000 0.00001 -0.00002 -0.00002 2.06599 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43246 0.00001 0.00002 0.00000 0.00002 3.43248 R5 2.06603 0.00000 0.00001 0.00003 0.00003 2.06606 R6 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06601 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R8 3.43246 0.00000 -0.00002 -0.00007 -0.00009 3.43237 R9 2.06601 0.00000 0.00001 -0.00003 -0.00002 2.06599 R10 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R11 2.06599 0.00001 0.00002 -0.00007 -0.00005 2.06594 R12 3.43245 -0.00001 -0.00002 0.00001 -0.00001 3.43244 R13 2.06603 0.00000 0.00000 0.00003 0.00002 2.06605 R14 2.06600 0.00001 0.00001 -0.00006 -0.00005 2.06595 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43245 0.00000 0.00002 0.00005 0.00007 3.43252 A1 1.90259 0.00000 -0.00001 -0.00003 -0.00004 1.90255 A2 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90258 A3 1.91860 0.00000 0.00002 -0.00005 -0.00003 1.91857 A4 1.90259 0.00000 0.00002 -0.00006 -0.00004 1.90255 A5 1.91862 -0.00001 -0.00001 0.00015 0.00013 1.91875 A6 1.91862 0.00000 -0.00003 0.00000 -0.00002 1.91860 A7 1.90260 0.00000 0.00000 -0.00006 -0.00006 1.90253 A8 1.90258 0.00000 0.00004 -0.00004 0.00000 1.90258 A9 1.91860 0.00000 0.00003 -0.00003 0.00000 1.91860 A10 1.90260 0.00000 0.00000 0.00001 0.00001 1.90262 A11 1.91861 0.00000 0.00000 0.00022 0.00021 1.91883 A12 1.91861 0.00000 -0.00006 -0.00010 -0.00016 1.91845 A13 1.90259 0.00000 0.00001 0.00000 0.00001 1.90259 A14 1.90259 0.00000 -0.00003 0.00005 0.00001 1.90260 A15 1.91859 0.00000 -0.00002 0.00003 0.00001 1.91860 A16 1.90259 0.00000 0.00001 -0.00010 -0.00009 1.90250 A17 1.91863 0.00000 0.00001 0.00012 0.00014 1.91877 A18 1.91862 -0.00001 0.00002 -0.00010 -0.00008 1.91854 A19 1.90260 0.00000 -0.00002 0.00005 0.00004 1.90264 A20 1.90260 0.00000 -0.00001 0.00005 0.00004 1.90264 A21 1.91860 -0.00001 0.00000 -0.00003 -0.00003 1.91856 A22 1.90259 0.00000 0.00001 -0.00004 -0.00003 1.90256 A23 1.91860 0.00001 0.00001 0.00001 0.00002 1.91862 A24 1.91862 0.00000 0.00000 -0.00004 -0.00004 1.91858 A25 1.91059 0.00000 0.00001 -0.00009 -0.00008 1.91051 A26 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91063 A27 1.91062 0.00000 0.00000 -0.00008 -0.00008 1.91054 A28 1.91067 0.00000 0.00003 0.00003 0.00006 1.91074 A29 1.91063 0.00000 -0.00002 0.00014 0.00012 1.91075 A30 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91063 D1 -1.04754 0.00000 0.00007 0.00011 0.00018 -1.04736 D2 1.04688 0.00000 0.00011 0.00009 0.00020 1.04708 D3 3.14129 0.00000 0.00009 0.00004 0.00013 3.14142 D4 1.04685 0.00000 0.00006 0.00013 0.00019 1.04705 D5 3.14128 0.00000 0.00009 0.00012 0.00021 3.14149 D6 -1.04750 0.00000 0.00008 0.00007 0.00014 -1.04736 D7 3.14125 0.00000 0.00006 0.00016 0.00022 3.14147 D8 -1.04751 0.00000 0.00010 0.00014 0.00024 -1.04727 D9 1.04690 0.00000 0.00008 0.00009 0.00017 1.04707 D10 1.04693 0.00000 0.00000 -0.00018 -0.00019 1.04674 D11 -1.04748 0.00000 -0.00001 -0.00015 -0.00016 -1.04764 D12 3.14127 0.00000 -0.00001 -0.00025 -0.00026 3.14102 D13 3.14133 0.00000 0.00001 -0.00014 -0.00013 3.14119 D14 1.04692 0.00000 0.00001 -0.00011 -0.00010 1.04681 D15 -1.04751 0.00000 0.00001 -0.00021 -0.00020 -1.04772 D16 -1.04745 0.00000 -0.00003 -0.00005 -0.00008 -1.04753 D17 3.14133 0.00000 -0.00003 -0.00002 -0.00005 3.14128 D18 1.04690 0.00000 -0.00003 -0.00012 -0.00015 1.04675 D19 1.04711 0.00000 -0.00004 -0.00001 -0.00005 1.04706 D20 3.14148 0.00000 -0.00002 -0.00010 -0.00012 3.14137 D21 -1.04728 0.00000 -0.00003 0.00009 0.00007 -1.04721 D22 3.14150 0.00000 -0.00003 0.00009 0.00006 3.14156 D23 -1.04731 0.00000 -0.00001 0.00000 -0.00001 -1.04732 D24 1.04711 0.00000 -0.00002 0.00019 0.00017 1.04728 D25 -1.04727 0.00000 0.00000 -0.00002 -0.00002 -1.04729 D26 1.04710 0.00000 0.00002 -0.00011 -0.00009 1.04701 D27 3.14152 0.00000 0.00002 0.00008 0.00009 -3.14157 D28 1.04706 0.00000 -0.00004 -0.00025 -0.00029 1.04678 D29 -1.04727 0.00000 -0.00004 -0.00017 -0.00021 -1.04748 D30 3.14147 0.00000 -0.00007 -0.00029 -0.00036 3.14111 D31 3.14145 0.00000 -0.00005 -0.00019 -0.00025 3.14121 D32 1.04713 0.00000 -0.00005 -0.00012 -0.00017 1.04695 D33 -1.04732 0.00000 -0.00008 -0.00024 -0.00032 -1.04764 D34 -1.04734 0.00000 -0.00003 -0.00026 -0.00029 -1.04763 D35 3.14152 0.00000 -0.00003 -0.00019 -0.00022 3.14130 D36 1.04707 0.00000 -0.00006 -0.00031 -0.00036 1.04670 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000632 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-3.143986D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410406 0.929399 -1.482903 2 1 0 0.049882 1.961535 -1.490545 3 1 0 1.503646 0.934024 -1.490397 4 1 0 0.050309 0.419738 -2.380606 5 6 0 0.410187 0.929548 1.483071 6 1 0 0.050199 1.961870 1.490252 7 1 0 0.049653 0.420473 2.380922 8 1 0 1.503448 0.933579 1.490677 9 6 0 -2.011541 0.072971 -0.000116 10 1 0 -2.384005 -0.440871 -0.890333 11 1 0 -2.384419 -0.440961 0.889914 12 1 0 -2.384179 1.100753 -0.000091 13 6 0 0.410450 -1.639351 0.000035 14 1 0 1.503726 -1.647927 -0.000322 15 1 0 0.050463 -2.161958 0.890258 16 1 0 0.049872 -2.162049 -0.889934 17 15 0 -0.195169 0.073127 0.000117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093316 0.000000 3 H 1.093275 1.780226 0.000000 4 H 1.093295 1.780265 1.780210 0.000000 5 C 2.965974 3.168156 3.168152 3.913747 0.000000 6 H 3.167869 2.980797 3.471778 4.166738 1.093312 7 H 3.913860 4.166909 4.167126 4.761528 1.093288 8 H 3.168113 3.472353 2.981074 4.166830 1.093296 9 C 2.966134 3.168205 3.913935 3.168312 2.966198 10 H 3.168204 3.472120 4.167042 2.981182 3.913898 11 H 3.913975 4.167061 4.761671 4.167134 3.168588 12 H 3.168249 2.981117 4.167012 3.472371 3.168211 13 C 2.966072 3.913850 3.168395 3.168122 2.966250 14 H 3.167965 4.166850 2.981073 3.471802 3.168542 15 H 3.913815 4.761452 4.167057 4.166978 3.168318 16 H 3.168382 4.167094 3.472705 2.981229 3.913943 17 P 1.816390 2.418307 2.418418 2.418313 1.816333 6 7 8 9 10 6 H 0.000000 7 H 1.780224 0.000000 8 H 1.780257 1.780263 0.000000 9 C 3.168581 3.168378 3.913854 0.000000 10 H 4.167217 4.167219 4.761367 1.093274 0.000000 11 H 3.472948 2.981590 4.167228 1.093306 1.780247 12 H 2.981416 3.472109 4.167011 1.093250 1.780207 13 C 3.913991 3.168861 3.168064 2.966157 3.168295 14 H 4.167155 3.473173 2.981149 3.913897 4.166960 15 H 4.167248 2.981784 3.471890 3.168522 3.472647 16 H 4.761511 4.167484 4.166905 3.168045 2.980975 17 P 2.418276 2.418434 2.418150 1.816371 2.418284 11 12 13 14 15 11 H 0.000000 12 H 1.780167 0.000000 13 C 3.168488 3.913838 0.000000 14 H 4.167368 4.761412 1.093309 0.000000 15 H 2.981691 4.167192 1.093255 1.780263 0.000000 16 H 3.472142 4.166809 1.093285 1.780287 1.780192 17 P 2.418438 2.418218 1.816413 2.418320 2.418325 16 17 16 H 0.000000 17 P 2.418314 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604574 -0.509252 -1.635275 2 1 0 1.246794 0.270005 -2.054383 3 1 0 1.178862 -1.435494 -1.548552 4 1 0 -0.239827 -0.675621 -2.309516 5 6 0 1.412084 0.272657 1.109457 6 1 0 2.058771 1.055452 0.704044 7 1 0 1.056778 0.580129 2.096623 8 1 0 1.990014 -0.649898 1.210374 9 6 0 -0.951543 1.539078 -0.158523 10 1 0 -1.803759 1.383235 -0.825374 11 1 0 -1.319366 1.852711 0.822119 12 1 0 -0.317095 2.328615 -0.569988 13 6 0 -1.065129 -1.302552 0.684284 14 1 0 -0.499536 -2.233028 0.782481 15 1 0 -1.433150 -1.003791 1.669428 16 1 0 -1.918200 -1.472484 0.021964 17 15 0 -0.000013 0.000039 0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091898 3.3090676 3.3088263 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808559830 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.937920 0.197036 -0.016471 0.284977 Ang= 40.59 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008463 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027790 0.000018141 -0.000009403 2 1 0.000002719 -0.000014442 -0.000002044 3 1 0.000012207 -0.000007265 0.000012801 4 1 -0.000002941 0.000001369 -0.000000695 5 6 0.000013377 0.000014598 0.000009233 6 1 0.000006707 -0.000008397 -0.000001498 7 1 -0.000006884 -0.000012241 -0.000006752 8 1 -0.000002371 -0.000000286 0.000004322 9 6 0.000003508 -0.000007503 0.000018615 10 1 -0.000003994 -0.000004600 -0.000007559 11 1 0.000018035 0.000002217 -0.000004150 12 1 -0.000012915 0.000027945 -0.000008054 13 6 0.000011114 0.000019571 -0.000008372 14 1 -0.000010727 -0.000010080 -0.000001350 15 1 -0.000003324 -0.000010940 0.000021535 16 1 0.000001907 0.000003582 -0.000006376 17 15 0.000001372 -0.000011670 -0.000010251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027945 RMS 0.000011033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029343 RMS 0.000008208 Search for a local minimum. Step number 69 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 3.40D-06 DEPred=-3.14D-09 R=-1.08D+03 Trust test=-1.08D+03 RLast= 1.24D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 ITU= 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 ITU= 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00354 0.01088 0.01910 0.03448 Eigenvalues --- 0.03941 0.04706 0.05512 0.05665 0.06582 Eigenvalues --- 0.07019 0.08030 0.08979 0.09485 0.10197 Eigenvalues --- 0.11022 0.11604 0.12690 0.13284 0.13873 Eigenvalues --- 0.14953 0.16852 0.18676 0.20320 0.20802 Eigenvalues --- 0.22127 0.23833 0.24652 0.27615 0.32509 Eigenvalues --- 0.34183 0.36910 0.37475 0.37897 0.39963 Eigenvalues --- 0.40979 0.43115 0.44711 0.47888 0.51474 Eigenvalues --- 0.59142 0.71231 0.89869 0.96771 1.16681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.17256011D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.11985 0.27523 0.15035 0.41190 0.04267 Iteration 1 RMS(Cart)= 0.00015496 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06607 -0.00001 -0.00005 0.00001 -0.00004 2.06603 R2 2.06599 0.00001 0.00002 0.00001 0.00004 2.06603 R3 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R4 3.43248 -0.00001 0.00000 0.00000 0.00000 3.43248 R5 2.06606 -0.00001 -0.00004 0.00000 -0.00004 2.06602 R6 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R7 2.06603 0.00000 -0.00002 0.00002 0.00000 2.06603 R8 3.43237 0.00000 0.00007 -0.00003 0.00004 3.43241 R9 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R10 2.06605 -0.00001 -0.00001 -0.00002 -0.00003 2.06602 R11 2.06594 0.00003 0.00007 0.00001 0.00008 2.06603 R12 3.43244 0.00000 -0.00002 -0.00001 -0.00003 3.43242 R13 2.06605 -0.00001 -0.00003 0.00000 -0.00003 2.06603 R14 2.06595 0.00002 0.00005 0.00002 0.00007 2.06602 R15 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R16 3.43252 0.00000 -0.00006 0.00001 -0.00005 3.43248 A1 1.90255 0.00001 0.00003 0.00000 0.00003 1.90258 A2 1.90258 0.00000 0.00001 0.00002 0.00002 1.90261 A3 1.91857 0.00000 0.00005 -0.00001 0.00005 1.91861 A4 1.90255 0.00001 0.00005 -0.00001 0.00004 1.90259 A5 1.91875 -0.00002 -0.00015 0.00000 -0.00015 1.91860 A6 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A7 1.90253 0.00001 0.00008 0.00000 0.00008 1.90261 A8 1.90258 0.00000 0.00001 0.00002 0.00004 1.90261 A9 1.91860 0.00000 0.00002 -0.00001 0.00001 1.91861 A10 1.90262 0.00001 -0.00001 -0.00002 -0.00002 1.90259 A11 1.91883 -0.00002 -0.00021 0.00001 -0.00020 1.91863 A12 1.91845 0.00001 0.00011 0.00000 0.00010 1.91855 A13 1.90259 0.00001 0.00001 -0.00001 -0.00001 1.90259 A14 1.90260 0.00000 -0.00005 0.00001 -0.00004 1.90257 A15 1.91860 0.00000 -0.00001 0.00002 0.00001 1.91860 A16 1.90250 0.00001 0.00008 0.00001 0.00009 1.90259 A17 1.91877 -0.00002 -0.00013 0.00000 -0.00013 1.91864 A18 1.91854 0.00001 0.00010 -0.00002 0.00008 1.91861 A19 1.90264 -0.00001 -0.00005 -0.00001 -0.00006 1.90258 A20 1.90264 -0.00001 -0.00004 0.00001 -0.00004 1.90260 A21 1.91856 0.00001 0.00002 0.00001 0.00003 1.91859 A22 1.90256 0.00000 0.00004 0.00004 0.00008 1.90264 A23 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A24 1.91858 -0.00001 0.00004 -0.00004 0.00000 1.91858 A25 1.91051 0.00001 0.00007 0.00003 0.00010 1.91061 A26 1.91063 -0.00001 0.00001 -0.00001 0.00000 1.91063 A27 1.91054 0.00000 0.00006 0.00001 0.00007 1.91061 A28 1.91074 0.00000 -0.00003 0.00000 -0.00003 1.91070 A29 1.91075 -0.00001 -0.00013 -0.00002 -0.00015 1.91060 A30 1.91063 0.00001 0.00002 -0.00001 0.00001 1.91065 D1 -1.04736 0.00000 -0.00011 0.00014 0.00004 -1.04732 D2 1.04708 0.00000 -0.00010 0.00015 0.00005 1.04713 D3 3.14142 0.00000 -0.00003 0.00014 0.00011 3.14153 D4 1.04705 0.00000 -0.00013 0.00014 0.00001 1.04705 D5 3.14149 0.00000 -0.00012 0.00015 0.00003 3.14151 D6 -1.04736 0.00000 -0.00005 0.00013 0.00008 -1.04728 D7 3.14147 0.00000 -0.00015 0.00012 -0.00003 3.14144 D8 -1.04727 0.00000 -0.00015 0.00013 -0.00002 -1.04729 D9 1.04707 0.00000 -0.00007 0.00012 0.00004 1.04711 D10 1.04674 0.00000 0.00017 -0.00002 0.00015 1.04689 D11 -1.04764 0.00000 0.00014 -0.00003 0.00011 -1.04753 D12 3.14102 0.00000 0.00021 -0.00001 0.00021 3.14122 D13 3.14119 0.00000 0.00015 -0.00002 0.00012 3.14132 D14 1.04681 0.00000 0.00012 -0.00003 0.00009 1.04690 D15 -1.04772 0.00000 0.00019 0.00000 0.00018 -1.04753 D16 -1.04753 0.00000 0.00008 -0.00004 0.00003 -1.04750 D17 3.14128 0.00000 0.00004 -0.00005 0.00000 3.14127 D18 1.04675 0.00000 0.00012 -0.00003 0.00009 1.04684 D19 1.04706 0.00000 0.00002 0.00001 0.00002 1.04709 D20 3.14137 0.00001 0.00009 0.00004 0.00013 3.14149 D21 -1.04721 0.00000 -0.00008 0.00001 -0.00007 -1.04728 D22 3.14156 0.00000 -0.00006 0.00000 -0.00006 3.14150 D23 -1.04732 0.00000 0.00001 0.00003 0.00004 -1.04728 D24 1.04728 0.00000 -0.00016 0.00000 -0.00015 1.04713 D25 -1.04729 0.00000 0.00002 -0.00001 0.00002 -1.04728 D26 1.04701 0.00001 0.00009 0.00002 0.00012 1.04713 D27 -3.14157 0.00000 -0.00007 0.00000 -0.00008 3.14154 D28 1.04678 0.00000 0.00024 0.00000 0.00024 1.04701 D29 -1.04748 0.00000 0.00019 -0.00003 0.00016 -1.04732 D30 3.14111 0.00000 0.00030 -0.00001 0.00028 3.14139 D31 3.14121 0.00000 0.00019 -0.00001 0.00018 3.14139 D32 1.04695 0.00000 0.00014 -0.00005 0.00010 1.04705 D33 -1.04764 0.00000 0.00025 -0.00003 0.00022 -1.04742 D34 -1.04763 0.00001 0.00026 0.00001 0.00027 -1.04736 D35 3.14130 0.00000 0.00021 -0.00002 0.00019 3.14149 D36 1.04670 0.00000 0.00032 0.00000 0.00032 1.04702 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000642 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-1.473556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410336 0.929422 -1.483035 2 1 0 0.049893 1.961563 -1.490692 3 1 0 1.503596 0.933935 -1.490457 4 1 0 0.050208 0.419750 -2.380718 5 6 0 0.410218 0.929488 1.483062 6 1 0 0.050141 1.961755 1.490405 7 1 0 0.049676 0.420134 2.380757 8 1 0 1.503480 0.933581 1.490745 9 6 0 -2.011523 0.073037 -0.000112 10 1 0 -2.384046 -0.440844 -0.890301 11 1 0 -2.384225 -0.440947 0.889943 12 1 0 -2.384246 1.100836 -0.000103 13 6 0 0.410456 -1.639273 0.000109 14 1 0 1.503716 -1.647870 -0.000008 15 1 0 0.050313 -2.161863 0.890326 16 1 0 0.050100 -2.161981 -0.889953 17 15 0 -0.195165 0.073178 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093294 0.000000 3 H 1.093295 1.780245 0.000000 4 H 1.093294 1.780262 1.780250 0.000000 5 C 2.966098 3.168317 3.168172 3.913853 0.000000 6 H 3.168091 2.981098 3.471957 4.166938 1.093290 7 H 3.913866 4.167029 4.167034 4.761476 1.093293 8 H 3.168336 3.472554 2.981202 4.167044 1.093297 9 C 2.966117 3.168247 3.913864 3.168316 2.966167 10 H 3.168207 3.472188 4.167010 2.981201 3.913895 11 H 3.913886 4.167062 4.761487 4.167072 3.168406 12 H 3.168305 2.981231 4.167053 3.472430 3.168307 13 C 2.966128 3.913888 3.168303 3.168232 2.966090 14 H 3.168167 4.166983 2.981133 3.472106 3.168282 15 H 3.913885 4.761500 4.167028 4.167067 3.168173 16 H 3.168326 4.167073 3.472456 2.981227 3.913830 17 P 1.816389 2.418327 2.418315 2.418323 1.816354 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780263 1.780252 0.000000 9 C 3.168494 3.168210 3.913878 0.000000 10 H 4.167194 4.167026 4.761437 1.093290 0.000000 11 H 3.472703 2.981251 4.167078 1.093291 1.780244 12 H 2.981448 3.472150 4.167135 1.093294 1.780233 13 C 3.913849 3.168407 3.168009 2.966140 3.168329 14 H 4.166966 3.472595 2.980979 3.913876 4.167041 15 H 4.167051 2.981290 3.471883 3.168410 3.472555 16 H 4.761439 4.167116 4.166838 3.168187 2.981171 17 P 2.418288 2.418302 2.418248 1.816357 2.418286 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168285 3.913893 0.000000 14 H 4.167105 4.761474 1.093294 0.000000 15 H 2.981363 4.167150 1.093292 1.780242 0.000000 16 H 3.472164 4.166995 1.093293 1.780256 1.780278 17 P 2.418315 2.418296 1.816388 2.418306 2.418324 16 17 16 H 0.000000 17 P 2.418296 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155579 1.559525 -0.918075 2 1 0 -0.582859 2.331196 -0.272128 3 1 0 0.828291 1.888557 -1.263086 4 1 0 -0.807881 1.418660 -1.784072 5 6 0 1.085682 0.247892 1.434928 6 1 0 0.664998 1.013144 2.092726 7 1 0 1.184378 -0.686772 1.993455 8 1 0 2.075915 0.569888 1.101679 9 6 0 -1.640555 -0.534920 0.567184 10 1 0 -2.300515 -0.686316 -0.291195 11 1 0 -1.555597 -1.473708 1.121030 12 1 0 -2.075304 0.226066 1.220779 13 6 0 0.710475 -1.272490 -1.084069 14 1 0 1.698652 -0.957796 -1.430137 15 1 0 0.807665 -2.214941 -0.538516 16 1 0 0.062400 -1.427837 -1.950762 17 15 0 -0.000019 -0.000012 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091138 3.3090480 3.3089938 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815254355 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.715637 -0.492778 -0.009457 -0.494918 Ang= -88.61 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010061 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002535 -0.000000215 0.000010685 2 1 -0.000001814 -0.000003104 -0.000002514 3 1 -0.000004923 0.000001234 0.000008514 4 1 0.000001379 0.000002740 -0.000000601 5 6 0.000002251 -0.000002599 0.000013393 6 1 0.000000249 0.000002688 0.000005016 7 1 -0.000000221 -0.000003439 -0.000005407 8 1 0.000001112 0.000005803 0.000001203 9 6 -0.000007591 0.000006307 0.000002211 10 1 0.000001277 -0.000002097 -0.000002313 11 1 0.000003630 -0.000000437 0.000003313 12 1 0.000001093 -0.000001152 -0.000000463 13 6 -0.000002591 0.000002170 -0.000004102 14 1 -0.000001174 0.000001320 0.000000439 15 1 -0.000002086 -0.000006194 -0.000002926 16 1 0.000000395 -0.000001808 0.000003294 17 15 0.000006480 -0.000001217 -0.000029741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029741 RMS 0.000005799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013885 RMS 0.000003713 Search for a local minimum. Step number 70 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.60D-06 DEPred=-1.47D-08 R= 1.08D+02 TightC=F SS= 1.41D+00 RLast= 9.48D-04 DXNew= 8.4090D-02 2.8432D-03 Trust test= 1.08D+02 RLast= 9.48D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 ITU= 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 ITU= -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00074 0.00525 0.00940 0.01778 Eigenvalues --- 0.02702 0.03576 0.04139 0.05616 0.06298 Eigenvalues --- 0.06649 0.07223 0.07854 0.08527 0.09978 Eigenvalues --- 0.10283 0.11203 0.11788 0.12279 0.15699 Eigenvalues --- 0.16193 0.16385 0.18268 0.18886 0.20214 Eigenvalues --- 0.22629 0.25587 0.27694 0.29085 0.31434 Eigenvalues --- 0.32738 0.34071 0.37777 0.38337 0.40477 Eigenvalues --- 0.41613 0.46003 0.48801 0.50685 0.52597 Eigenvalues --- 0.57187 0.68632 0.82611 0.95870 1.20186 Eigenvalue 1 is 1.05D-06 Eigenvector: D15 D12 D13 D10 D30 1 -0.31285 -0.29010 -0.28772 -0.26497 -0.25253 D14 D18 D11 D16 D36 1 -0.24910 -0.24580 -0.22635 -0.22067 -0.21711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.77012055D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.11015 0.03775 0.55251 -0.03398 0.33358 Iteration 1 RMS(Cart)= 0.00013473 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 0.00001 0.00001 2.06604 R2 2.06603 -0.00001 -0.00002 0.00005 0.00003 2.06606 R3 2.06603 0.00000 -0.00001 0.00003 0.00003 2.06605 R4 3.43248 -0.00001 -0.00001 -0.00001 -0.00002 3.43246 R5 2.06602 0.00000 0.00000 -0.00002 -0.00001 2.06601 R6 2.06602 0.00000 -0.00001 -0.00001 -0.00002 2.06600 R7 2.06603 0.00000 -0.00002 0.00004 0.00002 2.06605 R8 3.43241 0.00001 0.00004 -0.00003 0.00001 3.43242 R9 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R10 2.06602 0.00000 0.00001 -0.00004 -0.00003 2.06600 R11 2.06603 0.00000 -0.00002 0.00004 0.00002 2.06605 R12 3.43242 0.00000 0.00002 -0.00004 -0.00002 3.43240 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00000 -0.00001 0.00004 0.00003 2.06605 R15 2.06602 0.00000 -0.00001 0.00005 0.00004 2.06606 R16 3.43248 0.00000 -0.00003 0.00000 -0.00003 3.43245 A1 1.90258 0.00000 0.00002 0.00002 0.00003 1.90261 A2 1.90261 0.00000 -0.00002 0.00004 0.00002 1.90262 A3 1.91861 0.00000 -0.00001 -0.00002 -0.00004 1.91858 A4 1.90259 0.00000 0.00001 -0.00008 -0.00007 1.90252 A5 1.91860 -0.00001 -0.00001 -0.00003 -0.00004 1.91856 A6 1.91861 0.00000 0.00002 0.00008 0.00010 1.91871 A7 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A8 1.90261 -0.00001 -0.00003 -0.00003 -0.00006 1.90255 A9 1.91861 0.00001 -0.00001 0.00000 -0.00001 1.91860 A10 1.90259 0.00000 0.00001 -0.00003 -0.00002 1.90257 A11 1.91863 -0.00001 -0.00002 0.00007 0.00005 1.91868 A12 1.91855 0.00001 0.00005 -0.00001 0.00004 1.91859 A13 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A14 1.90257 0.00000 0.00001 0.00007 0.00007 1.90264 A15 1.91860 0.00000 -0.00002 0.00006 0.00004 1.91864 A16 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A17 1.91864 -0.00001 -0.00001 -0.00003 -0.00004 1.91860 A18 1.91861 0.00000 0.00001 -0.00008 -0.00007 1.91854 A19 1.90258 0.00000 0.00002 -0.00004 -0.00002 1.90256 A20 1.90260 0.00000 -0.00001 0.00004 0.00003 1.90263 A21 1.91859 0.00000 0.00000 -0.00003 -0.00003 1.91856 A22 1.90264 -0.00001 -0.00005 0.00006 0.00001 1.90265 A23 1.91861 0.00001 -0.00001 0.00004 0.00003 1.91865 A24 1.91858 0.00000 0.00004 -0.00008 -0.00003 1.91855 A25 1.91061 0.00000 -0.00003 0.00001 -0.00002 1.91059 A26 1.91063 0.00000 0.00002 0.00002 0.00004 1.91066 A27 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A28 1.91070 0.00000 -0.00003 -0.00006 -0.00009 1.91062 A29 1.91060 0.00000 0.00002 -0.00002 0.00000 1.91061 A30 1.91065 0.00000 0.00001 0.00002 0.00004 1.91069 D1 -1.04732 0.00000 -0.00016 0.00004 -0.00012 -1.04744 D2 1.04713 0.00000 -0.00020 -0.00001 -0.00021 1.04692 D3 3.14153 0.00000 -0.00017 0.00005 -0.00013 3.14140 D4 1.04705 0.00000 -0.00016 0.00003 -0.00012 1.04693 D5 3.14151 0.00000 -0.00019 -0.00003 -0.00022 3.14129 D6 -1.04728 0.00000 -0.00017 0.00003 -0.00013 -1.04741 D7 3.14144 0.00000 -0.00014 -0.00004 -0.00017 3.14126 D8 -1.04729 0.00000 -0.00018 -0.00009 -0.00027 -1.04756 D9 1.04711 0.00000 -0.00015 -0.00004 -0.00018 1.04692 D10 1.04689 0.00000 0.00004 0.00013 0.00017 1.04706 D11 -1.04753 0.00000 0.00005 0.00014 0.00019 -1.04733 D12 3.14122 0.00000 0.00004 0.00016 0.00020 3.14142 D13 3.14132 0.00000 0.00002 0.00016 0.00018 3.14150 D14 1.04690 0.00000 0.00003 0.00017 0.00021 1.04711 D15 -1.04753 0.00000 0.00002 0.00019 0.00021 -1.04732 D16 -1.04750 0.00000 0.00005 0.00017 0.00022 -1.04728 D17 3.14127 0.00000 0.00007 0.00018 0.00024 3.14152 D18 1.04684 0.00000 0.00005 0.00020 0.00025 1.04709 D19 1.04709 0.00000 0.00002 0.00010 0.00012 1.04721 D20 3.14149 0.00000 -0.00002 0.00008 0.00006 3.14155 D21 -1.04728 0.00000 0.00000 0.00004 0.00003 -1.04725 D22 3.14150 0.00000 0.00001 0.00011 0.00012 -3.14156 D23 -1.04728 0.00000 -0.00003 0.00010 0.00006 -1.04722 D24 1.04713 0.00000 -0.00001 0.00005 0.00004 1.04716 D25 -1.04728 0.00000 0.00002 0.00003 0.00004 -1.04723 D26 1.04713 0.00000 -0.00003 0.00001 -0.00002 1.04711 D27 3.14154 0.00000 -0.00001 -0.00003 -0.00004 3.14150 D28 1.04701 0.00000 0.00005 0.00008 0.00013 1.04714 D29 -1.04732 0.00000 0.00007 0.00007 0.00014 -1.04719 D30 3.14139 0.00000 0.00008 0.00013 0.00022 -3.14157 D31 3.14139 0.00000 0.00006 0.00005 0.00011 3.14149 D32 1.04705 0.00000 0.00009 0.00003 0.00012 1.04717 D33 -1.04742 0.00000 0.00010 0.00010 0.00020 -1.04722 D34 -1.04736 0.00000 0.00003 0.00010 0.00013 -1.04724 D35 3.14149 0.00000 0.00005 0.00008 0.00013 -3.14156 D36 1.04702 0.00000 0.00006 0.00015 0.00021 1.04723 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-5.718305D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410348 0.929400 -1.483050 2 1 0 0.049769 1.961501 -1.490725 3 1 0 1.503626 0.934022 -1.490345 4 1 0 0.050445 0.419697 -2.380823 5 6 0 0.410180 0.929462 1.483016 6 1 0 0.049938 1.961663 1.490427 7 1 0 0.049822 0.420042 2.380735 8 1 0 1.503453 0.933794 1.490638 9 6 0 -2.011520 0.073071 -0.000071 10 1 0 -2.384153 -0.440851 -0.890197 11 1 0 -2.384155 -0.440829 0.890045 12 1 0 -2.384132 1.100922 -0.000039 13 6 0 0.410431 -1.639311 0.000091 14 1 0 1.503691 -1.647887 0.000140 15 1 0 0.050176 -2.161959 0.890249 16 1 0 0.050181 -2.161968 -0.890069 17 15 0 -0.195173 0.073131 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093312 1.780284 0.000000 4 H 1.093309 1.780290 1.780229 0.000000 5 C 2.966066 3.168302 3.168046 3.913888 0.000000 6 H 3.168127 2.981153 3.471924 4.167042 1.093283 7 H 3.913855 4.167050 4.166891 4.761558 1.093283 8 H 3.168236 3.472450 2.980983 4.166982 1.093308 9 C 2.966138 3.168143 3.913873 3.168569 2.966072 10 H 3.168327 3.472162 4.167166 2.981573 3.913847 11 H 3.913867 4.166923 4.761440 4.167296 3.168220 12 H 3.168258 2.981043 4.166956 3.472659 3.168127 13 C 2.966140 3.913880 3.168362 3.168258 2.966085 14 H 3.168227 4.167043 2.981241 3.472148 3.168188 15 H 3.913921 4.761509 4.167114 4.167117 3.168259 16 H 3.168265 4.166988 3.472461 2.981165 3.913830 17 P 1.816377 2.418292 2.418287 2.418399 1.816357 6 7 8 9 10 6 H 0.000000 7 H 1.780237 0.000000 8 H 1.780231 1.780241 0.000000 9 C 3.168276 3.168242 3.913834 0.000000 10 H 4.167043 4.167058 4.761461 1.093296 0.000000 11 H 3.472353 2.981191 4.166989 1.093278 1.780242 12 H 2.981118 3.472148 4.166938 1.093305 1.780294 13 C 3.913831 3.168350 3.168170 2.966159 3.168377 14 H 4.166918 3.472362 2.981050 3.913873 4.167129 15 H 4.167071 2.981322 3.472200 3.168378 3.472486 16 H 4.761418 4.167126 4.166954 3.168298 2.981313 17 P 2.418278 2.418340 2.418293 1.816347 2.418310 11 12 13 14 15 11 H 0.000000 12 H 1.780237 0.000000 13 C 3.168294 3.913880 0.000000 14 H 4.167045 4.761419 1.093294 0.000000 15 H 2.981318 4.167117 1.093309 1.780244 0.000000 16 H 3.472336 4.167071 1.093314 1.780292 1.780318 17 P 2.418267 2.418242 1.816374 2.418272 2.418348 16 17 16 H 0.000000 17 P 2.418275 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390837 1.649040 -0.653536 2 1 0 -0.399976 2.353964 -0.383343 3 1 0 1.338591 2.000059 -0.236547 4 1 0 0.474545 1.608079 -1.742865 5 6 0 -0.135561 0.082364 1.809386 6 1 0 -0.928805 0.779505 2.092276 7 1 0 -0.370925 -0.906892 2.210935 8 1 0 0.809677 0.425275 2.238642 9 6 0 -1.575968 -0.570759 -0.699845 10 1 0 -1.502702 -0.623086 -1.789428 11 1 0 -1.818556 -1.563390 -0.311142 12 1 0 -2.376616 0.122961 -0.429599 13 6 0 1.320696 -1.160644 -0.455985 14 1 0 2.273260 -0.823920 -0.038219 15 1 0 1.092906 -2.156309 -0.066000 16 1 0 1.408769 -1.215953 -1.544341 17 15 0 -0.000013 -0.000020 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091219 3.3090956 3.3090052 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6820920172 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.935004 -0.051375 0.350671 -0.012539 Ang= -41.54 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011266 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025321 0.000002422 -0.000016335 2 1 0.000003328 -0.000004630 -0.000005418 3 1 -0.000012705 0.000002658 0.000004683 4 1 -0.000000828 0.000005122 0.000008367 5 6 0.000021738 0.000008768 0.000001142 6 1 -0.000003106 0.000005334 0.000001292 7 1 -0.000003662 -0.000005619 0.000002795 8 1 -0.000012328 -0.000000669 -0.000001147 9 6 0.000000519 0.000013886 -0.000015587 10 1 0.000004932 0.000006162 0.000002475 11 1 -0.000006515 -0.000005478 0.000007842 12 1 0.000004189 -0.000008393 -0.000005193 13 6 -0.000005769 -0.000007470 -0.000004983 14 1 -0.000001678 -0.000001124 -0.000004291 15 1 -0.000001723 0.000006374 -0.000013245 16 1 0.000003728 -0.000000388 0.000017596 17 15 -0.000015437 -0.000016954 0.000020006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025321 RMS 0.000009308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015323 RMS 0.000005056 Search for a local minimum. Step number 71 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.21D-06 DEPred=-5.72D-09 R= 2.11D+02 TightC=F SS= 1.41D+00 RLast= 1.01D-03 DXNew= 8.4090D-02 3.0394D-03 Trust test= 2.11D+02 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 ITU= -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 ITU= 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 ITU= 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00216 0.00545 0.01040 0.02048 Eigenvalues --- 0.03041 0.04686 0.04986 0.05850 0.06605 Eigenvalues --- 0.07069 0.07232 0.08969 0.09352 0.10151 Eigenvalues --- 0.11323 0.12155 0.12822 0.13693 0.15042 Eigenvalues --- 0.16090 0.17394 0.17913 0.18171 0.19099 Eigenvalues --- 0.22880 0.23991 0.25729 0.27404 0.29896 Eigenvalues --- 0.34733 0.36654 0.36935 0.37635 0.38227 Eigenvalues --- 0.39777 0.42369 0.45645 0.48544 0.53784 Eigenvalues --- 0.57917 0.62852 0.82536 1.02666 1.18265 Eigenvalue 1 is 1.18D-05 Eigenvector: D3 D2 D12 D11 D1 1 -0.35357 -0.32096 0.25202 0.24941 -0.24409 D6 D5 A5 D15 D14 1 -0.23699 -0.20439 0.19606 0.17369 0.17109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-4.07100770D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.38268 0.21994 0.00369 0.26060 0.13309 Iteration 1 RMS(Cart)= 0.00029934 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00000 -0.00001 0.00011 0.00010 2.06614 R2 2.06606 -0.00001 -0.00002 -0.00016 -0.00018 2.06588 R3 2.06605 -0.00001 -0.00002 -0.00003 -0.00005 2.06600 R4 3.43246 0.00001 0.00002 0.00011 0.00013 3.43258 R5 2.06601 0.00001 0.00001 -0.00009 -0.00008 2.06593 R6 2.06600 0.00001 0.00001 -0.00024 -0.00023 2.06577 R7 2.06605 -0.00001 -0.00002 0.00008 0.00006 2.06612 R8 3.43242 0.00001 0.00001 0.00008 0.00009 3.43251 R9 2.06603 -0.00001 -0.00001 0.00000 0.00000 2.06603 R10 2.06600 0.00001 0.00002 0.00010 0.00012 2.06612 R11 2.06605 -0.00001 -0.00002 -0.00007 -0.00009 2.06596 R12 3.43240 0.00000 0.00002 -0.00025 -0.00023 3.43216 R13 2.06603 0.00000 0.00000 0.00008 0.00008 2.06610 R14 2.06605 -0.00001 -0.00002 -0.00010 -0.00013 2.06593 R15 2.06606 -0.00002 -0.00003 -0.00003 -0.00006 2.06600 R16 3.43245 0.00000 0.00002 -0.00007 -0.00005 3.43240 A1 1.90261 0.00000 -0.00002 -0.00009 -0.00012 1.90250 A2 1.90262 0.00000 -0.00001 0.00011 0.00009 1.90272 A3 1.91858 0.00001 0.00003 0.00019 0.00021 1.91879 A4 1.90252 0.00000 0.00005 -0.00011 -0.00006 1.90246 A5 1.91856 0.00000 0.00003 -0.00025 -0.00022 1.91834 A6 1.91871 0.00000 -0.00007 0.00016 0.00009 1.91880 A7 1.90260 0.00000 0.00000 0.00013 0.00013 1.90273 A8 1.90255 0.00000 0.00004 -0.00009 -0.00005 1.90250 A9 1.91860 0.00000 0.00001 0.00014 0.00016 1.91876 A10 1.90257 0.00000 0.00002 -0.00012 -0.00010 1.90247 A11 1.91868 0.00000 -0.00004 -0.00011 -0.00015 1.91853 A12 1.91859 0.00000 -0.00003 0.00005 0.00002 1.91861 A13 1.90260 0.00000 0.00000 0.00004 0.00003 1.90263 A14 1.90264 0.00000 -0.00005 -0.00010 -0.00015 1.90249 A15 1.91864 0.00000 -0.00003 0.00003 0.00000 1.91864 A16 1.90258 0.00000 0.00001 0.00001 0.00002 1.90259 A17 1.91860 0.00000 0.00002 -0.00006 -0.00004 1.91856 A18 1.91854 0.00000 0.00005 0.00009 0.00014 1.91868 A19 1.90256 0.00000 0.00001 -0.00006 -0.00005 1.90251 A20 1.90263 0.00000 -0.00002 0.00020 0.00018 1.90281 A21 1.91856 0.00000 0.00002 0.00016 0.00018 1.91874 A22 1.90265 -0.00001 -0.00002 -0.00024 -0.00027 1.90238 A23 1.91865 0.00000 -0.00002 0.00014 0.00012 1.91877 A24 1.91855 0.00001 0.00003 -0.00020 -0.00016 1.91838 A25 1.91059 0.00000 0.00001 0.00009 0.00010 1.91069 A26 1.91066 0.00000 -0.00002 0.00017 0.00014 1.91081 A27 1.91064 0.00000 -0.00002 -0.00022 -0.00024 1.91040 A28 1.91062 0.00000 0.00006 -0.00003 0.00003 1.91064 A29 1.91061 0.00000 0.00000 0.00009 0.00009 1.91070 A30 1.91069 0.00000 -0.00003 -0.00009 -0.00012 1.91056 D1 -1.04744 0.00000 0.00001 0.00026 0.00027 -1.04717 D2 1.04692 0.00000 0.00008 0.00037 0.00045 1.04737 D3 3.14140 0.00000 0.00002 0.00023 0.00024 -3.14154 D4 1.04693 0.00000 0.00002 0.00010 0.00012 1.04705 D5 3.14129 0.00000 0.00009 0.00021 0.00030 -3.14159 D6 -1.04741 0.00000 0.00002 0.00007 0.00009 -1.04731 D7 3.14126 0.00000 0.00006 -0.00010 -0.00004 3.14123 D8 -1.04756 0.00000 0.00013 0.00002 0.00015 -1.04741 D9 1.04692 0.00000 0.00006 -0.00012 -0.00006 1.04686 D10 1.04706 0.00000 -0.00010 -0.00006 -0.00016 1.04690 D11 -1.04733 0.00000 -0.00011 -0.00030 -0.00041 -1.04775 D12 3.14142 0.00000 -0.00011 -0.00022 -0.00034 3.14109 D13 3.14150 0.00000 -0.00011 0.00011 0.00000 3.14151 D14 1.04711 0.00000 -0.00013 -0.00013 -0.00025 1.04686 D15 -1.04732 0.00000 -0.00012 -0.00005 -0.00017 -1.04750 D16 -1.04728 0.00000 -0.00013 -0.00007 -0.00020 -1.04748 D17 3.14152 0.00000 -0.00015 -0.00031 -0.00046 3.14106 D18 1.04709 0.00000 -0.00015 -0.00023 -0.00038 1.04671 D19 1.04721 0.00000 -0.00008 0.00010 0.00002 1.04722 D20 3.14155 0.00000 -0.00004 0.00029 0.00025 -3.14139 D21 -1.04725 0.00000 -0.00002 0.00032 0.00030 -1.04696 D22 -3.14156 0.00000 -0.00009 0.00012 0.00003 -3.14153 D23 -1.04722 0.00000 -0.00005 0.00031 0.00026 -1.04696 D24 1.04716 0.00000 -0.00003 0.00035 0.00031 1.04748 D25 -1.04723 0.00000 -0.00003 0.00015 0.00012 -1.04711 D26 1.04711 0.00000 0.00001 0.00034 0.00035 1.04746 D27 3.14150 0.00000 0.00003 0.00037 0.00040 -3.14129 D28 1.04714 0.00000 -0.00008 -0.00017 -0.00025 1.04689 D29 -1.04719 0.00000 -0.00009 -0.00020 -0.00028 -1.04747 D30 -3.14157 0.00000 -0.00014 -0.00015 -0.00029 3.14132 D31 3.14149 0.00000 -0.00007 -0.00005 -0.00012 3.14137 D32 1.04717 0.00000 -0.00007 -0.00008 -0.00015 1.04702 D33 -1.04722 0.00000 -0.00012 -0.00004 -0.00016 -1.04739 D34 -1.04724 0.00000 -0.00009 -0.00039 -0.00048 -1.04771 D35 -3.14156 0.00000 -0.00009 -0.00042 -0.00051 3.14111 D36 1.04723 -0.00001 -0.00015 -0.00038 -0.00052 1.04671 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001025 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-4.852112D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410400 0.929371 -1.483114 2 1 0 0.050215 1.961661 -1.490970 3 1 0 1.503585 0.933683 -1.490232 4 1 0 0.050568 0.419658 -2.380876 5 6 0 0.410065 0.929611 1.483153 6 1 0 0.050126 1.961874 1.490579 7 1 0 0.049559 0.420179 2.380657 8 1 0 1.503371 0.933692 1.490987 9 6 0 -2.011466 0.072941 0.000025 10 1 0 -2.384033 -0.441199 -0.890003 11 1 0 -2.383994 -0.440874 0.890313 12 1 0 -2.384359 1.100639 -0.000229 13 6 0 0.410399 -1.639130 -0.000046 14 1 0 1.503698 -1.647870 -0.000317 15 1 0 0.050396 -2.161920 0.890047 16 1 0 0.049639 -2.161685 -0.890020 17 15 0 -0.195243 0.073270 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093352 0.000000 3 H 1.093217 1.780175 0.000000 4 H 1.093281 1.780367 1.780092 0.000000 5 C 2.966267 3.168600 3.168094 3.914079 0.000000 6 H 3.168392 2.981549 3.472025 4.167325 1.093242 7 H 3.913848 4.167213 4.166733 4.761534 1.093161 8 H 3.168577 3.472816 2.981219 4.167276 1.093341 9 C 2.966244 3.168731 3.913735 3.168735 2.966036 10 H 3.168453 3.472818 4.167031 2.981788 3.913818 11 H 3.913996 4.167500 4.761268 4.167528 3.168037 12 H 3.168431 2.981747 4.167024 3.472763 3.168356 13 C 2.965920 3.913858 3.167819 3.168034 2.966194 14 H 3.167990 4.166939 2.980649 3.471790 3.168616 15 H 3.913767 4.761635 4.166563 4.166951 3.168391 16 H 3.168049 4.166908 3.472106 2.980936 3.913818 17 P 1.816446 2.418553 2.418110 2.418512 1.816404 6 7 8 9 10 6 H 0.000000 7 H 1.780187 0.000000 8 H 1.780191 1.780107 0.000000 9 C 3.168593 3.167935 3.913814 0.000000 10 H 4.167381 4.166720 4.761444 1.093295 0.000000 11 H 3.472529 2.980724 4.166755 1.093342 1.780316 12 H 2.981770 3.472118 4.167258 1.093258 1.780158 13 C 3.913948 3.168392 3.168150 2.965909 3.167950 14 H 4.167241 3.472807 2.981350 3.913767 4.166779 15 H 4.167292 2.981469 3.472042 3.168283 3.472161 16 H 4.761407 4.166936 4.167000 3.167631 2.980407 17 P 2.418413 2.418178 2.418371 1.816223 2.418195 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168153 3.913694 0.000000 14 H 4.167039 4.761438 1.093334 0.000000 15 H 2.981318 4.167123 1.093242 1.780191 0.000000 16 H 3.471793 4.166393 1.093282 1.780412 1.780067 17 P 2.418171 2.418205 1.816347 2.418414 2.418371 16 17 16 H 0.000000 17 P 2.418100 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376709 0.827851 -0.847778 2 1 0 1.015469 1.315348 -1.757322 3 1 0 1.818769 1.581936 -0.191224 4 1 0 2.143333 0.096079 -1.116219 5 6 0 -1.265305 1.226554 0.440453 6 1 0 -1.640052 1.716255 -0.462285 7 1 0 -2.097919 0.735860 0.951308 8 1 0 -0.836463 1.982566 1.103730 9 6 0 -0.725446 -1.249561 -1.100577 10 1 0 0.030165 -1.992211 -1.370426 11 1 0 -1.555483 -1.752621 -0.597222 12 1 0 -1.097535 -0.773059 -2.011460 13 6 0 0.614112 -0.804836 1.507951 14 1 0 1.052956 -0.059064 2.176247 15 1 0 -0.208796 -1.305709 2.024793 16 1 0 1.376220 -1.545360 1.250888 17 15 0 -0.000072 -0.000005 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093742 3.3091510 3.3087689 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6835743764 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.812293 0.378077 0.440540 0.056232 Ang= 71.36 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009792 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037538 0.000038209 0.000027487 2 1 0.000001144 -0.000044563 -0.000001963 3 1 0.000055086 0.000004510 -0.000000998 4 1 -0.000023168 -0.000003683 0.000006118 5 6 0.000075817 -0.000001938 -0.000083104 6 1 -0.000019509 0.000019335 0.000000393 7 1 -0.000038005 -0.000031141 0.000070532 8 1 -0.000026574 -0.000000414 -0.000006420 9 6 -0.000065665 -0.000030040 0.000012454 10 1 0.000001714 -0.000008501 0.000005224 11 1 0.000008975 0.000013871 -0.000028793 12 1 -0.000009918 0.000022984 0.000002038 13 6 0.000025320 -0.000010544 -0.000008395 14 1 -0.000032453 0.000003599 -0.000018481 15 1 -0.000016494 -0.000006635 0.000037149 16 1 0.000023412 -0.000003519 -0.000015167 17 15 0.000077857 0.000038469 0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083104 RMS 0.000031397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084683 RMS 0.000018271 Search for a local minimum. Step number 72 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 1.47D-06 DEPred=-4.85D-09 R=-3.04D+02 Trust test=-3.04D+02 RLast= 1.93D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 ITU= 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 ITU= 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 ITU= -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00190 0.00707 0.01567 0.01945 Eigenvalues --- 0.03395 0.04511 0.05108 0.05265 0.06581 Eigenvalues --- 0.06911 0.07596 0.07864 0.09096 0.10340 Eigenvalues --- 0.10640 0.11378 0.12106 0.12270 0.14362 Eigenvalues --- 0.14670 0.16010 0.17046 0.18284 0.19853 Eigenvalues --- 0.22258 0.23978 0.25095 0.26200 0.30200 Eigenvalues --- 0.32944 0.36629 0.37157 0.37619 0.39242 Eigenvalues --- 0.41920 0.43036 0.46176 0.48548 0.53127 Eigenvalues --- 0.58146 0.60068 0.79642 0.98340 1.15537 Eigenvalue 1 is 2.03D-05 Eigenvector: D11 D3 D12 D10 D14 1 -0.29349 0.28104 -0.27309 -0.26263 -0.26097 D2 D15 D13 D1 D17 1 0.25077 -0.24056 -0.23010 0.22904 -0.20671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-4.51017567D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04746 0.23731 0.12441 0.22898 0.36184 Iteration 1 RMS(Cart)= 0.00028837 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 2.06614 -0.00004 -0.00009 -0.00002 -0.00011 2.06603 R2 2.06588 0.00006 0.00013 0.00002 0.00015 2.06603 R3 2.06600 0.00000 0.00003 -0.00002 0.00001 2.06601 R4 3.43258 -0.00003 -0.00011 0.00005 -0.00006 3.43252 R5 2.06593 0.00002 0.00010 0.00002 0.00012 2.06605 R6 2.06577 0.00008 0.00022 0.00001 0.00024 2.06601 R7 2.06612 -0.00003 -0.00008 -0.00002 -0.00010 2.06602 R8 3.43251 -0.00002 -0.00008 0.00005 -0.00003 3.43248 R9 2.06603 0.00000 -0.00002 0.00001 0.00000 2.06603 R10 2.06612 -0.00003 -0.00009 -0.00002 -0.00011 2.06601 R11 2.06596 0.00003 0.00004 0.00000 0.00004 2.06600 R12 3.43216 0.00006 0.00026 -0.00004 0.00022 3.43238 R13 2.06610 -0.00003 -0.00006 -0.00002 -0.00009 2.06602 R14 2.06593 0.00004 0.00008 0.00002 0.00010 2.06603 R15 2.06600 0.00001 0.00002 0.00001 0.00003 2.06603 R16 3.43240 0.00002 0.00007 -0.00001 0.00006 3.43245 A1 1.90250 0.00000 0.00008 0.00002 0.00010 1.90260 A2 1.90272 0.00000 -0.00011 -0.00003 -0.00015 1.90257 A3 1.91879 -0.00001 -0.00019 0.00003 -0.00017 1.91862 A4 1.90246 0.00001 0.00010 0.00003 0.00012 1.90258 A5 1.91834 0.00001 0.00028 -0.00003 0.00025 1.91859 A6 1.91880 -0.00003 -0.00016 0.00000 -0.00016 1.91864 A7 1.90273 0.00000 -0.00014 0.00001 -0.00013 1.90260 A8 1.90250 0.00001 0.00007 0.00005 0.00012 1.90262 A9 1.91876 -0.00001 -0.00015 0.00000 -0.00015 1.91861 A10 1.90247 0.00001 0.00012 0.00000 0.00012 1.90260 A11 1.91853 0.00000 0.00015 -0.00006 0.00009 1.91861 A12 1.91861 -0.00001 -0.00005 0.00000 -0.00005 1.91856 A13 1.90263 0.00000 -0.00004 0.00001 -0.00002 1.90261 A14 1.90249 0.00000 0.00011 0.00002 0.00013 1.90262 A15 1.91864 0.00000 -0.00003 -0.00002 -0.00005 1.91859 A16 1.90259 0.00000 -0.00003 0.00003 0.00000 1.90259 A17 1.91856 0.00000 0.00009 -0.00002 0.00007 1.91863 A18 1.91868 0.00000 -0.00010 -0.00002 -0.00013 1.91856 A19 1.90251 0.00001 0.00008 -0.00001 0.00007 1.90258 A20 1.90281 -0.00002 -0.00018 -0.00003 -0.00021 1.90259 A21 1.91874 -0.00001 -0.00015 -0.00005 -0.00021 1.91853 A22 1.90238 0.00001 0.00021 0.00001 0.00022 1.90261 A23 1.91877 -0.00002 -0.00015 0.00005 -0.00010 1.91867 A24 1.91838 0.00002 0.00019 0.00004 0.00023 1.91861 A25 1.91069 0.00000 -0.00011 -0.00002 -0.00014 1.91055 A26 1.91081 -0.00001 -0.00016 -0.00003 -0.00018 1.91063 A27 1.91040 0.00001 0.00019 -0.00002 0.00018 1.91058 A28 1.91064 0.00001 0.00003 0.00003 0.00006 1.91070 A29 1.91070 0.00000 -0.00004 -0.00002 -0.00006 1.91064 A30 1.91056 0.00000 0.00008 0.00005 0.00014 1.91070 D1 -1.04717 -0.00001 -0.00026 -0.00002 -0.00028 -1.04746 D2 1.04737 -0.00001 -0.00038 -0.00002 -0.00040 1.04697 D3 -3.14154 -0.00001 -0.00026 0.00002 -0.00024 3.14141 D4 1.04705 0.00000 -0.00010 -0.00001 -0.00011 1.04694 D5 -3.14159 0.00000 -0.00022 -0.00001 -0.00023 3.14137 D6 -1.04731 0.00000 -0.00010 0.00004 -0.00006 -1.04737 D7 3.14123 0.00001 0.00010 0.00000 0.00010 3.14133 D8 -1.04741 0.00001 -0.00002 0.00000 -0.00002 -1.04743 D9 1.04686 0.00001 0.00010 0.00005 0.00015 1.04701 D10 1.04690 0.00000 0.00001 0.00027 0.00028 1.04718 D11 -1.04775 0.00000 0.00025 0.00030 0.00055 -1.04719 D12 3.14109 0.00000 0.00015 0.00023 0.00038 3.14147 D13 3.14151 -0.00001 -0.00016 0.00024 0.00008 3.14159 D14 1.04686 0.00000 0.00008 0.00027 0.00035 1.04721 D15 -1.04750 0.00000 -0.00002 0.00020 0.00018 -1.04731 D16 -1.04748 0.00000 0.00005 0.00021 0.00026 -1.04722 D17 3.14106 0.00000 0.00028 0.00024 0.00053 3.14159 D18 1.04671 0.00000 0.00019 0.00017 0.00036 1.04706 D19 1.04722 0.00001 -0.00010 0.00009 -0.00001 1.04721 D20 -3.14139 0.00000 -0.00031 0.00006 -0.00025 3.14155 D21 -1.04696 0.00000 -0.00029 0.00009 -0.00020 -1.04715 D22 -3.14153 0.00000 -0.00011 0.00008 -0.00003 -3.14156 D23 -1.04696 0.00000 -0.00032 0.00005 -0.00026 -1.04722 D24 1.04748 0.00000 -0.00030 0.00008 -0.00022 1.04726 D25 -1.04711 0.00000 -0.00015 0.00009 -0.00006 -1.04717 D26 1.04746 0.00000 -0.00036 0.00006 -0.00030 1.04716 D27 -3.14129 0.00000 -0.00034 0.00009 -0.00025 -3.14154 D28 1.04689 0.00000 0.00011 -0.00001 0.00010 1.04699 D29 -1.04747 0.00000 0.00015 0.00004 0.00020 -1.04727 D30 3.14132 -0.00001 0.00009 -0.00002 0.00007 3.14139 D31 3.14137 0.00000 0.00002 -0.00003 -0.00001 3.14137 D32 1.04702 0.00000 0.00007 0.00002 0.00009 1.04710 D33 -1.04739 -0.00001 0.00000 -0.00004 -0.00004 -1.04742 D34 -1.04771 0.00001 0.00031 0.00004 0.00035 -1.04736 D35 3.14111 0.00001 0.00036 0.00009 0.00044 3.14156 D36 1.04671 0.00001 0.00029 0.00003 0.00032 1.04703 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.000878 0.000006 NO RMS Displacement 0.000288 0.000004 NO Predicted change in Energy=-6.073012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410356 0.929388 -1.483013 2 1 0 0.049830 1.961501 -1.490741 3 1 0 1.503618 0.933971 -1.490342 4 1 0 0.050347 0.419695 -2.380722 5 6 0 0.410224 0.929497 1.483072 6 1 0 0.049915 1.961698 1.490534 7 1 0 0.049905 0.420017 2.380775 8 1 0 1.503478 0.933820 1.490611 9 6 0 -2.011545 0.073080 -0.000109 10 1 0 -2.384073 -0.440878 -0.890256 11 1 0 -2.384270 -0.440786 0.889997 12 1 0 -2.384159 1.100904 -0.000185 13 6 0 0.410421 -1.639306 0.000084 14 1 0 1.503676 -1.647836 -0.000031 15 1 0 0.050308 -2.161974 0.890270 16 1 0 0.050103 -2.162021 -0.889994 17 15 0 -0.195206 0.073130 0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093296 1.780257 0.000000 4 H 1.093286 1.780233 1.780239 0.000000 5 C 2.966085 3.168356 3.168078 3.913861 0.000000 6 H 3.168212 2.981275 3.472044 4.167061 1.093306 7 H 3.913853 4.167111 4.166890 4.761497 1.093285 8 H 3.168182 3.472418 2.980953 4.166909 1.093289 9 C 2.966121 3.168183 3.913860 3.168416 2.966183 10 H 3.168252 3.472159 4.167067 2.981355 3.913912 11 H 3.913884 4.166982 4.761475 4.167180 3.168377 12 H 3.168203 2.981055 4.166922 3.472437 3.168282 13 C 2.966103 3.913872 3.168312 3.168182 2.966142 14 H 3.168070 4.166917 2.981066 3.471965 3.168261 15 H 3.913901 4.761539 4.167048 4.167062 3.168303 16 H 3.168321 4.167052 3.472504 2.981196 3.913899 17 P 1.816412 2.418354 2.418328 2.418361 1.816388 6 7 8 9 10 6 H 0.000000 7 H 1.780256 0.000000 8 H 1.780275 1.780242 0.000000 9 C 3.168362 3.168367 3.913887 0.000000 10 H 4.167113 4.167137 4.761447 1.093294 0.000000 11 H 3.472440 2.981377 4.167117 1.093285 1.780253 12 H 2.981264 3.472355 4.167027 1.093281 1.780257 13 C 3.913903 3.168355 3.168189 2.966174 3.168301 14 H 4.167007 3.472421 2.981101 3.913865 4.166995 15 H 4.167132 2.981322 3.472182 3.168514 3.472558 16 H 4.761509 4.167115 4.166990 3.168275 2.981199 17 P 2.418330 2.418320 2.418283 1.816340 2.418261 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168390 3.913876 0.000000 14 H 4.167163 4.761390 1.093289 0.000000 15 H 2.981553 4.167243 1.093295 1.780240 0.000000 16 H 3.472346 4.167021 1.093297 1.780251 1.780264 17 P 2.418289 2.418230 1.816376 2.418249 2.418359 16 17 16 H 0.000000 17 P 2.418316 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145590 0.303713 -1.784855 2 1 0 -0.311669 1.263989 -2.037991 3 1 0 1.199590 0.323741 -2.074646 4 1 0 -0.361493 -0.489649 -2.340478 5 6 0 0.846503 1.324276 0.910480 6 1 0 0.393035 2.289866 0.671062 7 1 0 0.763455 1.148809 1.986391 8 1 0 1.904037 1.349175 0.634287 9 6 0 -1.754853 -0.030432 0.467818 10 1 0 -2.271802 -0.825405 -0.076308 11 1 0 -1.851228 -0.212838 1.541462 12 1 0 -2.221538 0.928249 0.226157 13 6 0 0.762805 -1.597539 0.406504 14 1 0 1.819865 -1.587340 0.127576 15 1 0 0.679547 -1.787970 1.479862 16 1 0 0.258578 -2.400506 -0.137829 17 15 0 -0.000043 -0.000015 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090879 3.3090395 3.3089643 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808556967 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.771816 -0.057232 -0.517662 0.364762 Ang= -78.97 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011526 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006586 -0.000001573 0.000008998 2 1 0.000000303 -0.000005208 0.000005186 3 1 -0.000002361 0.000004449 -0.000001063 4 1 -0.000002170 -0.000003359 -0.000001778 5 6 -0.000008137 0.000003828 -0.000004064 6 1 0.000003519 -0.000009533 -0.000000563 7 1 -0.000000215 -0.000002528 0.000002254 8 1 0.000001432 0.000002332 -0.000000064 9 6 -0.000006077 -0.000006544 0.000001517 10 1 0.000000996 0.000000078 0.000001793 11 1 -0.000005382 0.000000476 0.000003710 12 1 -0.000008862 0.000005930 -0.000000209 13 6 -0.000002144 0.000000112 0.000002540 14 1 0.000000653 -0.000003529 0.000000566 15 1 0.000001913 0.000003175 -0.000003211 16 1 0.000003543 0.000000826 0.000002988 17 15 0.000029576 0.000011068 -0.000018601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029576 RMS 0.000006422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019325 RMS 0.000004202 Search for a local minimum. Step number 73 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -1.73D-06 DEPred=-6.07D-08 R= 2.85D+01 TightC=F SS= 1.41D+00 RLast= 1.79D-03 DXNew= 8.4090D-02 5.3787D-03 Trust test= 2.85D+01 RLast= 1.79D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 ITU= -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 ITU= 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 ITU= 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00384 0.00586 0.01587 0.02089 Eigenvalues --- 0.03970 0.04846 0.05768 0.05843 0.06863 Eigenvalues --- 0.07334 0.08013 0.08466 0.09360 0.10164 Eigenvalues --- 0.10690 0.11939 0.12570 0.13989 0.15153 Eigenvalues --- 0.15541 0.17687 0.17961 0.19190 0.20757 Eigenvalues --- 0.23404 0.24017 0.26602 0.28288 0.31968 Eigenvalues --- 0.36044 0.36573 0.37966 0.39807 0.39950 Eigenvalues --- 0.41824 0.44036 0.49917 0.50367 0.55212 Eigenvalues --- 0.58386 0.67999 0.87491 0.93631 1.25783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.28789259D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47041 -0.09990 0.36385 -1.10748 0.37312 Iteration 1 RMS(Cart)= 0.00076232 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 0.00001 -0.00013 -0.00012 2.06591 R2 2.06603 0.00000 0.00001 -0.00016 -0.00015 2.06588 R3 2.06601 0.00000 0.00001 -0.00057 -0.00056 2.06545 R4 3.43252 -0.00002 0.00000 -0.00047 -0.00047 3.43206 R5 2.06605 -0.00001 0.00003 0.00024 0.00027 2.06632 R6 2.06601 0.00000 0.00001 -0.00006 -0.00005 2.06596 R7 2.06602 0.00000 -0.00001 -0.00036 -0.00037 2.06565 R8 3.43248 -0.00001 0.00001 0.00021 0.00021 3.43269 R9 2.06603 0.00000 0.00000 0.00020 0.00019 2.06622 R10 2.06601 0.00000 -0.00001 0.00020 0.00018 2.06619 R11 2.06600 0.00001 -0.00003 -0.00018 -0.00021 2.06579 R12 3.43238 0.00002 0.00001 0.00040 0.00041 3.43280 R13 2.06602 0.00000 0.00000 -0.00017 -0.00018 2.06584 R14 2.06603 0.00000 0.00000 -0.00034 -0.00034 2.06569 R15 2.06603 0.00000 0.00001 -0.00011 -0.00010 2.06594 R16 3.43245 0.00000 0.00001 -0.00043 -0.00043 3.43203 A1 1.90260 0.00000 0.00002 -0.00001 0.00000 1.90260 A2 1.90257 0.00000 -0.00003 -0.00040 -0.00043 1.90214 A3 1.91862 -0.00001 -0.00005 0.00016 0.00011 1.91874 A4 1.90258 0.00000 -0.00003 0.00030 0.00027 1.90285 A5 1.91859 0.00000 0.00006 0.00048 0.00054 1.91913 A6 1.91864 0.00000 0.00003 -0.00052 -0.00050 1.91814 A7 1.90260 0.00000 -0.00005 0.00012 0.00006 1.90266 A8 1.90262 0.00000 -0.00002 0.00030 0.00029 1.90291 A9 1.91861 0.00000 -0.00002 0.00020 0.00017 1.91878 A10 1.90260 0.00000 0.00002 -0.00050 -0.00049 1.90211 A11 1.91861 0.00000 0.00010 -0.00085 -0.00075 1.91786 A12 1.91856 0.00000 -0.00002 0.00074 0.00071 1.91928 A13 1.90261 0.00000 0.00001 -0.00015 -0.00014 1.90246 A14 1.90262 0.00000 0.00007 0.00059 0.00066 1.90328 A15 1.91859 0.00000 0.00000 -0.00072 -0.00072 1.91787 A16 1.90259 -0.00001 -0.00003 -0.00031 -0.00035 1.90225 A17 1.91863 0.00001 0.00004 0.00033 0.00037 1.91900 A18 1.91856 0.00001 -0.00009 0.00027 0.00019 1.91875 A19 1.90258 0.00000 0.00002 -0.00011 -0.00009 1.90249 A20 1.90259 0.00000 0.00000 0.00025 0.00025 1.90284 A21 1.91853 0.00001 -0.00006 -0.00025 -0.00031 1.91823 A22 1.90261 0.00000 -0.00001 -0.00053 -0.00054 1.90206 A23 1.91867 0.00000 0.00003 0.00069 0.00071 1.91938 A24 1.91861 0.00000 0.00003 -0.00005 -0.00003 1.91859 A25 1.91055 0.00000 -0.00008 0.00082 0.00074 1.91129 A26 1.91063 0.00000 0.00000 -0.00018 -0.00018 1.91045 A27 1.91058 0.00000 -0.00001 -0.00013 -0.00014 1.91044 A28 1.91070 0.00000 -0.00001 -0.00045 -0.00046 1.91024 A29 1.91064 0.00000 0.00006 0.00018 0.00025 1.91088 A30 1.91070 0.00000 0.00004 -0.00025 -0.00021 1.91050 D1 -1.04746 0.00000 -0.00013 -0.00055 -0.00068 -1.04814 D2 1.04697 0.00000 -0.00020 -0.00070 -0.00090 1.04607 D3 3.14141 0.00000 -0.00015 -0.00120 -0.00135 3.14006 D4 1.04694 0.00000 -0.00010 -0.00016 -0.00026 1.04668 D5 3.14137 0.00000 -0.00017 -0.00032 -0.00048 3.14089 D6 -1.04737 0.00000 -0.00012 -0.00081 -0.00093 -1.04831 D7 3.14133 0.00000 -0.00008 0.00018 0.00010 3.14143 D8 -1.04743 0.00000 -0.00015 0.00002 -0.00012 -1.04755 D9 1.04701 0.00000 -0.00010 -0.00047 -0.00057 1.04644 D10 1.04718 0.00000 0.00015 -0.00038 -0.00023 1.04695 D11 -1.04719 0.00000 0.00021 -0.00039 -0.00019 -1.04738 D12 3.14147 0.00000 0.00012 0.00007 0.00020 -3.14152 D13 3.14159 0.00000 0.00013 -0.00065 -0.00052 3.14107 D14 1.04721 0.00000 0.00019 -0.00066 -0.00047 1.04674 D15 -1.04731 0.00000 0.00011 -0.00020 -0.00009 -1.04740 D16 -1.04722 0.00000 0.00020 -0.00134 -0.00114 -1.04836 D17 3.14159 0.00000 0.00026 -0.00135 -0.00110 3.14049 D18 1.04706 0.00000 0.00017 -0.00089 -0.00071 1.04635 D19 1.04721 0.00000 0.00008 -0.00029 -0.00021 1.04700 D20 3.14155 0.00000 -0.00003 0.00033 0.00030 -3.14134 D21 -1.04715 0.00000 0.00007 0.00013 0.00020 -1.04696 D22 -3.14156 0.00000 0.00011 -0.00073 -0.00061 3.14102 D23 -1.04722 0.00000 0.00000 -0.00010 -0.00010 -1.04732 D24 1.04726 0.00000 0.00010 -0.00030 -0.00020 1.04706 D25 -1.04717 0.00000 0.00004 -0.00073 -0.00069 -1.04786 D26 1.04716 0.00000 -0.00007 -0.00011 -0.00018 1.04699 D27 -3.14154 0.00000 0.00003 -0.00031 -0.00028 3.14137 D28 1.04699 0.00000 -0.00004 0.00031 0.00027 1.04726 D29 -1.04727 0.00000 0.00003 -0.00073 -0.00070 -1.04797 D30 3.14139 0.00000 -0.00002 -0.00014 -0.00017 3.14122 D31 3.14137 0.00000 -0.00003 0.00045 0.00041 -3.14141 D32 1.04710 0.00000 0.00003 -0.00059 -0.00056 1.04654 D33 -1.04742 0.00000 -0.00002 0.00000 -0.00002 -1.04744 D34 -1.04736 0.00000 -0.00002 0.00019 0.00017 -1.04719 D35 3.14156 0.00000 0.00005 -0.00085 -0.00080 3.14076 D36 1.04703 0.00000 0.00000 -0.00026 -0.00026 1.04677 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003604 0.000006 NO RMS Displacement 0.000762 0.000004 NO Predicted change in Energy=-1.432740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410412 0.928986 -1.483325 2 1 0 0.049191 1.960783 -1.491898 3 1 0 1.503587 0.934311 -1.491216 4 1 0 0.050115 0.418664 -2.380198 5 6 0 0.410254 0.929652 1.483428 6 1 0 0.049978 1.962018 1.491020 7 1 0 0.048981 0.419714 2.380455 8 1 0 1.503302 0.933560 1.492519 9 6 0 -2.011214 0.073451 0.000053 10 1 0 -2.383172 -0.440791 -0.890293 11 1 0 -2.384290 -0.440589 0.890029 12 1 0 -2.383906 1.101127 0.000359 13 6 0 0.410419 -1.639023 -0.000116 14 1 0 1.503582 -1.647520 -0.000525 15 1 0 0.050706 -2.162189 0.889717 16 1 0 0.049638 -2.161620 -0.890013 17 15 0 -0.194656 0.073369 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093233 0.000000 3 H 1.093217 1.780145 0.000000 4 H 1.092988 1.779665 1.780102 0.000000 5 C 2.966753 3.169569 3.169213 3.913875 0.000000 6 H 3.169195 2.982919 3.473168 4.167526 1.093451 7 H 3.913922 4.167735 4.167797 4.760653 1.093258 8 H 3.170186 3.475108 2.983735 4.168310 1.093094 9 C 2.965910 3.167524 3.913922 3.167624 2.965971 10 H 3.167348 3.470717 4.166403 2.979827 3.913553 11 H 3.913938 4.166773 4.761961 4.166417 3.168463 12 H 3.168463 2.980906 4.167160 3.472357 3.168000 13 C 2.965566 3.913375 3.168666 3.166810 2.966310 14 H 3.167350 4.166449 2.981277 3.470523 3.168485 15 H 3.913577 4.761407 4.167496 4.165711 3.168793 16 H 3.167653 4.166110 3.472780 2.979684 3.913978 17 P 1.816166 2.418175 2.418469 2.417542 1.816502 6 7 8 9 10 6 H 0.000000 7 H 1.780393 0.000000 8 H 1.780416 1.779752 0.000000 9 C 3.168309 3.167115 3.913958 0.000000 10 H 4.167058 4.165769 4.761441 1.093396 0.000000 11 H 3.472661 2.980319 4.167092 1.093381 1.780323 12 H 2.981107 3.471040 4.167134 1.093168 1.780666 13 C 3.914192 3.167989 3.168680 2.965952 3.167385 14 H 4.167306 3.472519 2.981804 3.913506 4.165902 15 H 4.167812 2.981363 3.472329 3.168770 3.472090 16 H 4.761692 4.166443 4.167701 3.167786 2.979902 17 P 2.418670 2.417820 2.418798 1.816558 2.417974 11 12 13 14 15 11 H 0.000000 12 H 1.780001 0.000000 13 C 3.168439 3.913652 0.000000 14 H 4.167172 4.761052 1.093196 0.000000 15 H 2.982132 4.167436 1.093115 1.779962 0.000000 16 H 3.471959 4.166582 1.093246 1.780293 1.779730 17 P 2.418842 2.418492 1.816150 2.417741 2.418576 16 17 16 H 0.000000 17 P 2.418054 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176410 0.369783 -1.333539 2 1 0 -0.785814 1.173926 -1.962782 3 1 0 -1.334242 -0.519579 -1.949369 4 1 0 -2.133412 0.683533 -0.908883 5 6 0 1.585740 -0.520493 -0.717455 6 1 0 1.991446 0.278302 -1.344324 7 1 0 2.299038 -0.744354 0.080232 8 1 0 1.443257 -1.415545 -1.328547 9 6 0 0.253118 1.485983 1.013197 10 1 0 -0.697506 1.805391 1.448865 11 1 0 0.960112 1.271884 1.819301 12 1 0 0.652187 2.294824 0.395510 13 6 0 -0.662385 -1.335030 1.037952 14 1 0 -0.817915 -2.233407 0.434789 15 1 0 0.039533 -1.564494 1.843903 16 1 0 -1.616968 -1.028998 1.474190 17 15 0 -0.000006 -0.000196 -0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100413 3.3088996 3.3085288 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6872325229 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.705389 0.166210 -0.417326 0.548307 Ang= 90.28 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009582 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000860 0.000108498 0.000080022 2 1 -0.000000972 0.000047763 0.000030561 3 1 0.000041198 -0.000021844 0.000011037 4 1 -0.000029130 -0.000105164 -0.000180822 5 6 -0.000142053 0.000025271 -0.000014559 6 1 0.000041721 -0.000104447 -0.000010014 7 1 -0.000029152 0.000014038 0.000038610 8 1 0.000124110 0.000019118 -0.000054834 9 6 0.000055037 -0.000152999 -0.000009129 10 1 -0.000034720 0.000077302 0.000055437 11 1 0.000063421 0.000005430 -0.000039984 12 1 -0.000027753 0.000067198 -0.000057354 13 6 0.000033534 -0.000036321 -0.000053695 14 1 0.000070065 -0.000038067 -0.000019463 15 1 -0.000050665 0.000003361 0.000123640 16 1 0.000021223 0.000001538 -0.000054618 17 15 -0.000135005 0.000089324 0.000155167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180822 RMS 0.000071130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206476 RMS 0.000047512 Search for a local minimum. Step number 74 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 1.94D-06 DEPred=-1.43D-08 R=-1.36D+02 Trust test=-1.36D+02 RLast= 4.26D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 ITU= 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 ITU= 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 ITU= 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00184 0.01096 0.01245 0.02888 Eigenvalues --- 0.03326 0.04441 0.05032 0.06115 0.06420 Eigenvalues --- 0.06686 0.07307 0.08180 0.08575 0.10125 Eigenvalues --- 0.10366 0.11728 0.12446 0.12771 0.14524 Eigenvalues --- 0.15410 0.15918 0.16533 0.17881 0.19058 Eigenvalues --- 0.19836 0.23026 0.26732 0.27298 0.31009 Eigenvalues --- 0.33894 0.36827 0.37823 0.38749 0.40753 Eigenvalues --- 0.41340 0.44058 0.48959 0.51351 0.53927 Eigenvalues --- 0.58117 0.65619 0.81833 0.88983 1.16089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.99831118D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01690 1.00575 -0.07374 0.21383 -0.16273 Iteration 1 RMS(Cart)= 0.00081565 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 0.00005 0.00011 0.00001 0.00012 2.06603 R2 2.06588 0.00004 0.00016 -0.00002 0.00015 2.06603 R3 2.06545 0.00021 0.00056 0.00002 0.00058 2.06603 R4 3.43206 0.00007 0.00045 0.00007 0.00052 3.43258 R5 2.06632 -0.00011 -0.00027 0.00000 -0.00026 2.06606 R6 2.06596 0.00004 0.00006 0.00001 0.00007 2.06603 R7 2.06565 0.00012 0.00036 -0.00001 0.00035 2.06600 R8 3.43269 -0.00006 -0.00021 0.00009 -0.00012 3.43257 R9 2.06622 -0.00007 -0.00019 -0.00002 -0.00021 2.06601 R10 2.06619 -0.00006 -0.00019 0.00003 -0.00016 2.06603 R11 2.06579 0.00007 0.00022 0.00001 0.00023 2.06602 R12 3.43280 -0.00006 -0.00039 0.00007 -0.00032 3.43248 R13 2.06584 0.00007 0.00017 0.00002 0.00018 2.06602 R14 2.06569 0.00012 0.00035 0.00001 0.00036 2.06604 R15 2.06594 0.00004 0.00010 -0.00002 0.00009 2.06602 R16 3.43203 0.00009 0.00042 0.00004 0.00046 3.43248 A1 1.90260 0.00002 0.00001 -0.00001 0.00000 1.90260 A2 1.90214 0.00002 0.00042 0.00001 0.00043 1.90257 A3 1.91874 -0.00002 -0.00013 -0.00005 -0.00018 1.91855 A4 1.90285 -0.00001 -0.00027 0.00000 -0.00027 1.90258 A5 1.91913 -0.00004 -0.00052 0.00003 -0.00049 1.91864 A6 1.91814 0.00004 0.00050 0.00003 0.00052 1.91866 A7 1.90266 -0.00001 -0.00007 -0.00001 -0.00009 1.90257 A8 1.90291 0.00001 -0.00028 -0.00004 -0.00033 1.90258 A9 1.91878 -0.00001 -0.00018 0.00004 -0.00014 1.91864 A10 1.90211 0.00003 0.00048 0.00002 0.00050 1.90261 A11 1.91786 0.00004 0.00076 0.00000 0.00076 1.91862 A12 1.91928 -0.00006 -0.00070 0.00000 -0.00070 1.91858 A13 1.90246 0.00000 0.00014 -0.00004 0.00010 1.90256 A14 1.90328 -0.00006 -0.00062 0.00004 -0.00059 1.90269 A15 1.91787 0.00010 0.00071 -0.00008 0.00063 1.91850 A16 1.90225 0.00004 0.00034 -0.00001 0.00033 1.90258 A17 1.91900 -0.00008 -0.00037 0.00010 -0.00027 1.91873 A18 1.91875 0.00000 -0.00020 -0.00001 -0.00021 1.91853 A19 1.90249 0.00001 0.00009 0.00001 0.00009 1.90258 A20 1.90284 -0.00004 -0.00025 -0.00007 -0.00033 1.90252 A21 1.91823 0.00007 0.00028 0.00006 0.00035 1.91857 A22 1.90206 0.00006 0.00056 -0.00003 0.00052 1.90258 A23 1.91938 -0.00009 -0.00070 -0.00006 -0.00076 1.91862 A24 1.91859 0.00000 0.00004 0.00009 0.00013 1.91871 A25 1.91129 -0.00002 -0.00074 -0.00006 -0.00080 1.91049 A26 1.91045 -0.00001 0.00017 -0.00001 0.00016 1.91061 A27 1.91044 0.00001 0.00016 0.00011 0.00027 1.91071 A28 1.91024 0.00002 0.00044 0.00004 0.00048 1.91072 A29 1.91088 -0.00002 -0.00025 -0.00003 -0.00028 1.91060 A30 1.91050 0.00000 0.00022 -0.00005 0.00017 1.91067 D1 -1.04814 0.00001 0.00063 -0.00013 0.00050 -1.04763 D2 1.04607 0.00002 0.00082 -0.00012 0.00070 1.04677 D3 3.14006 0.00003 0.00129 -0.00012 0.00117 3.14124 D4 1.04668 -0.00001 0.00023 -0.00015 0.00008 1.04675 D5 3.14089 0.00000 0.00042 -0.00015 0.00027 3.14116 D6 -1.04831 0.00001 0.00089 -0.00014 0.00074 -1.04756 D7 3.14143 -0.00003 -0.00012 -0.00012 -0.00024 3.14119 D8 -1.04755 -0.00001 0.00007 -0.00012 -0.00005 -1.04760 D9 1.04644 -0.00001 0.00054 -0.00011 0.00043 1.04687 D10 1.04695 -0.00001 0.00027 0.00005 0.00032 1.04727 D11 -1.04738 -0.00001 0.00025 0.00007 0.00032 -1.04706 D12 -3.14152 -0.00001 -0.00014 0.00013 -0.00001 -3.14153 D13 3.14107 -0.00001 0.00054 0.00006 0.00060 -3.14151 D14 1.04674 -0.00001 0.00052 0.00008 0.00060 1.04734 D15 -1.04740 -0.00001 0.00013 0.00014 0.00027 -1.04713 D16 -1.04836 0.00002 0.00118 0.00008 0.00126 -1.04711 D17 3.14049 0.00003 0.00115 0.00010 0.00126 -3.14144 D18 1.04635 0.00002 0.00077 0.00016 0.00093 1.04727 D19 1.04700 0.00000 0.00023 0.00010 0.00033 1.04733 D20 -3.14134 -0.00001 -0.00031 0.00005 -0.00026 3.14159 D21 -1.04696 -0.00002 -0.00021 0.00000 -0.00021 -1.04716 D22 3.14102 0.00001 0.00062 0.00007 0.00068 -3.14148 D23 -1.04732 0.00000 0.00009 0.00001 0.00009 -1.04722 D24 1.04706 -0.00001 0.00018 -0.00004 0.00015 1.04721 D25 -1.04786 0.00002 0.00068 0.00011 0.00079 -1.04707 D26 1.04699 0.00001 0.00015 0.00005 0.00020 1.04719 D27 3.14137 0.00000 0.00024 0.00001 0.00025 -3.14157 D28 1.04726 -0.00001 -0.00023 0.00005 -0.00018 1.04708 D29 -1.04797 0.00001 0.00073 0.00008 0.00081 -1.04716 D30 3.14122 -0.00001 0.00021 0.00008 0.00029 3.14152 D31 -3.14141 -0.00001 -0.00038 0.00006 -0.00032 3.14146 D32 1.04654 0.00001 0.00058 0.00009 0.00067 1.04721 D33 -1.04744 -0.00001 0.00006 0.00009 0.00015 -1.04729 D34 -1.04719 0.00000 -0.00011 0.00004 -0.00007 -1.04727 D35 3.14076 0.00002 0.00085 0.00007 0.00092 -3.14151 D36 1.04677 0.00000 0.00033 0.00007 0.00040 1.04717 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.003836 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-5.185713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410353 0.929471 -1.483036 2 1 0 0.049626 1.961514 -1.490723 3 1 0 1.503613 0.934269 -1.490334 4 1 0 0.050472 0.419754 -2.380794 5 6 0 0.410318 0.929488 1.483047 6 1 0 0.049933 1.961669 1.490613 7 1 0 0.050118 0.419940 2.380775 8 1 0 1.503562 0.933937 1.490489 9 6 0 -2.011575 0.073074 -0.000132 10 1 0 -2.384027 -0.440935 -0.890272 11 1 0 -2.384402 -0.440770 0.889956 12 1 0 -2.384151 1.100921 -0.000237 13 6 0 0.410366 -1.639378 0.000134 14 1 0 1.503625 -1.648004 0.000139 15 1 0 0.050101 -2.161975 0.890310 16 1 0 0.050180 -2.162176 -0.889943 17 15 0 -0.195185 0.073101 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093294 1.780256 0.000000 4 H 1.093295 1.780238 1.780242 0.000000 5 C 2.966083 3.168357 3.168014 3.913896 0.000000 6 H 3.168268 2.981336 3.471999 4.167168 1.093313 7 H 3.913876 4.167127 4.166853 4.761568 1.093297 8 H 3.168119 3.472387 2.980823 4.166855 1.093278 9 C 2.966169 3.168062 3.913937 3.168561 2.966283 10 H 3.168272 3.472027 4.167134 2.981481 3.913959 11 H 3.913989 4.166904 4.761635 4.167364 3.168568 12 H 3.168177 2.980845 4.166878 3.472525 3.168372 13 C 2.966273 3.913976 3.168650 3.168338 2.966160 14 H 3.168348 4.167182 2.981551 3.472192 3.168249 15 H 3.914025 4.761562 4.167360 4.167187 3.168317 16 H 3.168559 4.167224 3.472882 2.981443 3.913971 17 P 1.816442 2.418327 2.418395 2.418414 1.816437 6 7 8 9 10 6 H 0.000000 7 H 1.780258 0.000000 8 H 1.780245 1.780253 0.000000 9 C 3.168427 3.168535 3.913978 0.000000 10 H 4.167167 4.167243 4.761476 1.093287 0.000000 11 H 3.472534 2.981652 4.167340 1.093294 1.780228 12 H 2.981323 3.472552 4.167069 1.093290 1.780304 13 C 3.913947 3.168283 3.168310 2.966191 3.168236 14 H 4.167070 3.472247 2.981202 3.913916 4.166976 15 H 4.167110 2.981236 3.472382 3.168412 3.472381 16 H 4.761633 4.167123 4.167096 3.168429 2.981281 17 P 2.418404 2.418373 2.418330 1.816390 2.418235 11 12 13 14 15 11 H 0.000000 12 H 1.780240 0.000000 13 C 3.168465 3.913893 0.000000 14 H 4.167246 4.761448 1.093293 0.000000 15 H 2.981501 4.167151 1.093303 1.780253 0.000000 16 H 3.472531 4.167175 1.093292 1.780202 1.780253 17 P 2.418418 2.418261 1.816391 2.418297 2.418341 16 17 16 H 0.000000 17 P 2.418404 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146385 0.607071 -1.271450 2 1 0 1.893219 1.263521 -0.816907 3 1 0 1.655248 -0.235487 -1.747314 4 1 0 0.596319 1.166844 -2.032618 5 6 0 0.926390 -0.928045 1.256923 6 1 0 1.672373 -0.279706 1.724361 7 1 0 0.243156 -1.297249 2.026453 8 1 0 1.433845 -1.778346 0.793527 9 6 0 -0.837575 1.409092 0.782527 10 1 0 -1.397798 1.973124 0.031998 11 1 0 -1.529864 1.052086 1.549714 12 1 0 -0.100476 2.069293 1.247396 13 6 0 -1.235130 -1.088128 -0.767998 14 1 0 -0.738679 -1.939313 -1.241612 15 1 0 -1.929373 -1.458085 -0.008742 16 1 0 -1.797474 -0.536818 -1.526362 17 15 0 -0.000061 0.000013 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090187 3.3089722 3.3087206 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6764099887 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.760232 -0.067978 0.636872 0.108721 Ang= -81.03 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005133 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007350 -0.000012468 0.000000771 2 1 0.000002658 0.000002168 0.000000976 3 1 0.000000697 -0.000009032 0.000010254 4 1 -0.000006834 -0.000004406 0.000004109 5 6 -0.000025979 -0.000003253 -0.000008545 6 1 0.000001337 -0.000012344 -0.000003675 7 1 0.000004209 -0.000003999 -0.000003528 8 1 0.000005769 -0.000004303 -0.000007704 9 6 0.000010696 0.000001923 0.000001045 10 1 -0.000006222 0.000008902 -0.000008380 11 1 0.000011042 -0.000000661 0.000002804 12 1 -0.000003309 0.000000911 -0.000005893 13 6 0.000007159 -0.000014284 0.000000160 14 1 0.000005116 -0.000000517 -0.000000923 15 1 0.000000018 0.000006289 -0.000003188 16 1 -0.000004984 0.000006791 0.000000925 17 15 0.000005977 0.000038282 0.000020793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038282 RMS 0.000009287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035304 RMS 0.000007758 Search for a local minimum. Step number 75 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 4.45D-06 DEPred=-5.19D-07 R=-8.58D+00 Trust test=-8.58D+00 RLast= 4.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 ITU= 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 ITU= -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 ITU= -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00436 0.01286 0.02162 0.03671 Eigenvalues --- 0.04705 0.05061 0.05644 0.06434 0.06763 Eigenvalues --- 0.07209 0.07971 0.08612 0.09305 0.10274 Eigenvalues --- 0.10684 0.12511 0.13119 0.14087 0.15445 Eigenvalues --- 0.16364 0.17185 0.17463 0.18886 0.19773 Eigenvalues --- 0.22119 0.26162 0.27714 0.29199 0.30706 Eigenvalues --- 0.35444 0.36776 0.37872 0.38493 0.41040 Eigenvalues --- 0.41488 0.44728 0.50149 0.52326 0.54530 Eigenvalues --- 0.57989 0.67870 0.83807 0.92502 1.23461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-9.14419893D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.19657 0.00707 0.61440 -0.03378 0.21575 Iteration 1 RMS(Cart)= 0.00009620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 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 -0.00001 -0.00001 2.06602 R2 2.06603 0.00000 0.00001 -0.00001 0.00001 2.06603 R3 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R4 3.43258 -0.00003 -0.00006 0.00000 -0.00007 3.43251 R5 2.06606 -0.00001 -0.00001 -0.00001 -0.00002 2.06604 R6 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R7 2.06600 0.00001 0.00002 -0.00001 0.00001 2.06601 R8 3.43257 -0.00004 -0.00009 0.00001 -0.00007 3.43249 R9 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R10 2.06603 0.00000 -0.00002 0.00002 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00002 0.00001 2.06603 R12 3.43248 -0.00001 -0.00006 0.00000 -0.00007 3.43241 R13 2.06602 0.00001 -0.00001 0.00000 0.00000 2.06602 R14 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06604 R15 2.06602 0.00000 0.00001 -0.00002 -0.00001 2.06602 R16 3.43248 0.00000 -0.00002 0.00001 -0.00002 3.43246 A1 1.90260 0.00001 0.00001 0.00001 0.00002 1.90261 A2 1.90257 0.00000 0.00001 0.00000 0.00001 1.90258 A3 1.91855 0.00001 0.00004 -0.00001 0.00004 1.91859 A4 1.90258 0.00001 0.00000 0.00002 0.00001 1.90259 A5 1.91864 -0.00002 -0.00004 0.00001 -0.00003 1.91861 A6 1.91866 -0.00001 -0.00001 -0.00003 -0.00004 1.91862 A7 1.90257 0.00000 0.00001 0.00001 0.00002 1.90260 A8 1.90258 0.00001 0.00003 -0.00001 0.00001 1.90259 A9 1.91864 0.00000 -0.00003 0.00004 0.00001 1.91865 A10 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90260 A11 1.91862 0.00000 0.00001 -0.00002 -0.00001 1.91860 A12 1.91858 -0.00001 0.00000 -0.00002 -0.00002 1.91856 A13 1.90256 0.00001 0.00003 0.00000 0.00003 1.90259 A14 1.90269 -0.00001 -0.00004 0.00000 -0.00005 1.90264 A15 1.91850 0.00001 0.00007 -0.00001 0.00006 1.91856 A16 1.90258 0.00001 0.00001 0.00000 0.00001 1.90259 A17 1.91873 -0.00002 -0.00008 0.00002 -0.00007 1.91867 A18 1.91853 0.00001 0.00002 0.00000 0.00001 1.91854 A19 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A20 1.90252 0.00000 0.00006 -0.00002 0.00004 1.90256 A21 1.91857 0.00000 -0.00004 0.00001 -0.00003 1.91855 A22 1.90258 0.00001 0.00003 -0.00001 0.00002 1.90260 A23 1.91862 0.00000 0.00004 -0.00001 0.00003 1.91865 A24 1.91871 -0.00001 -0.00009 0.00004 -0.00004 1.91867 A25 1.91049 0.00001 0.00006 0.00002 0.00008 1.91057 A26 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 A27 1.91071 -0.00001 -0.00008 0.00001 -0.00007 1.91064 A28 1.91072 0.00000 -0.00003 0.00002 -0.00001 1.91071 A29 1.91060 0.00000 0.00002 -0.00005 -0.00003 1.91057 A30 1.91067 0.00001 0.00003 0.00002 0.00005 1.91072 D1 -1.04763 0.00000 0.00013 -0.00002 0.00011 -1.04752 D2 1.04677 0.00000 0.00013 0.00001 0.00014 1.04691 D3 3.14124 0.00000 0.00012 0.00002 0.00015 3.14138 D4 1.04675 0.00000 0.00014 -0.00001 0.00013 1.04689 D5 3.14116 0.00000 0.00014 0.00002 0.00016 3.14132 D6 -1.04756 0.00000 0.00013 0.00004 0.00017 -1.04739 D7 3.14119 0.00000 0.00011 0.00000 0.00011 3.14129 D8 -1.04760 0.00000 0.00011 0.00003 0.00013 -1.04747 D9 1.04687 0.00000 0.00010 0.00004 0.00014 1.04701 D10 1.04727 0.00000 -0.00009 0.00014 0.00005 1.04732 D11 -1.04706 0.00000 -0.00012 0.00014 0.00001 -1.04704 D12 -3.14153 0.00000 -0.00015 0.00013 -0.00001 -3.14155 D13 -3.14151 0.00001 -0.00009 0.00016 0.00007 -3.14144 D14 1.04734 0.00001 -0.00012 0.00016 0.00004 1.04738 D15 -1.04713 0.00000 -0.00014 0.00015 0.00001 -1.04712 D16 -1.04711 0.00000 -0.00010 0.00014 0.00004 -1.04707 D17 -3.14144 0.00000 -0.00013 0.00014 0.00001 -3.14143 D18 1.04727 0.00000 -0.00016 0.00014 -0.00002 1.04725 D19 1.04733 -0.00001 -0.00010 0.00002 -0.00008 1.04725 D20 3.14159 0.00000 -0.00004 0.00005 0.00001 -3.14159 D21 -1.04716 0.00000 -0.00002 0.00001 -0.00001 -1.04717 D22 -3.14148 -0.00001 -0.00007 0.00002 -0.00004 -3.14152 D23 -1.04722 0.00000 -0.00001 0.00005 0.00005 -1.04718 D24 1.04721 0.00000 0.00001 0.00001 0.00002 1.04723 D25 -1.04707 -0.00001 -0.00010 0.00003 -0.00006 -1.04714 D26 1.04719 0.00000 -0.00004 0.00006 0.00002 1.04721 D27 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D28 1.04708 0.00000 -0.00004 0.00004 0.00000 1.04709 D29 -1.04716 0.00000 -0.00007 0.00004 -0.00003 -1.04719 D30 3.14152 0.00000 -0.00005 0.00003 -0.00002 3.14149 D31 3.14146 0.00000 -0.00004 0.00003 -0.00001 3.14145 D32 1.04721 0.00000 -0.00008 0.00003 -0.00004 1.04717 D33 -1.04729 0.00000 -0.00006 0.00003 -0.00004 -1.04733 D34 -1.04727 0.00000 -0.00004 0.00004 0.00000 -1.04727 D35 -3.14151 0.00000 -0.00007 0.00003 -0.00004 -3.14155 D36 1.04717 0.00000 -0.00006 0.00003 -0.00003 1.04714 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-9.783346D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410334 0.929409 -1.483041 2 1 0 0.049743 1.961492 -1.490748 3 1 0 1.503596 0.934045 -1.490390 4 1 0 0.050322 0.419692 -2.380745 5 6 0 0.410254 0.929456 1.483066 6 1 0 0.049863 1.961622 1.490673 7 1 0 0.050062 0.419847 2.380758 8 1 0 1.503503 0.933901 1.490510 9 6 0 -2.011554 0.073116 -0.000144 10 1 0 -2.384065 -0.440863 -0.890286 11 1 0 -2.384326 -0.440727 0.889966 12 1 0 -2.384139 1.100966 -0.000242 13 6 0 0.410421 -1.639309 0.000131 14 1 0 1.503678 -1.647858 0.000126 15 1 0 0.050212 -2.161944 0.890304 16 1 0 0.050224 -2.162079 -0.889955 17 15 0 -0.195200 0.073135 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093297 1.780263 0.000000 4 H 1.093295 1.780237 1.780252 0.000000 5 C 2.966107 3.168380 3.168100 3.913879 0.000000 6 H 3.168340 2.981421 3.472174 4.167185 1.093300 7 H 3.913872 4.167160 4.166887 4.761504 1.093293 8 H 3.168129 3.472356 2.980900 4.166865 1.093284 9 C 2.966102 3.168092 3.913862 3.168392 2.966207 10 H 3.168228 3.472072 4.167063 2.981320 3.913923 11 H 3.913893 4.166911 4.761516 4.167180 3.168414 12 H 3.168155 2.980921 4.166880 3.472396 3.168319 13 C 2.966161 3.913895 3.168412 3.168237 2.966084 14 H 3.168200 4.167018 2.981252 3.472111 3.168160 15 H 3.913939 4.761526 4.167154 4.167086 3.168241 16 H 3.168395 4.167107 3.472578 2.981274 3.913877 17 P 1.816406 2.418318 2.418343 2.418348 1.816397 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780247 1.780249 0.000000 9 C 3.168349 3.168467 3.913902 0.000000 10 H 4.167122 4.167196 4.761444 1.093293 0.000000 11 H 3.472377 2.981492 4.167190 1.093294 1.780252 12 H 2.981261 3.472523 4.167015 1.093296 1.780285 13 C 3.913876 3.168180 3.168197 2.966203 3.168322 14 H 4.166972 3.472148 2.981062 3.913900 4.167040 15 H 4.167042 2.981123 3.472256 3.168481 3.472510 16 H 4.761543 4.167002 4.166980 3.168404 2.981333 17 P 2.418367 2.418325 2.418281 1.816355 2.418256 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168441 3.913907 0.000000 14 H 4.167201 4.761424 1.093291 0.000000 15 H 2.981537 4.167219 1.093300 1.780243 0.000000 16 H 3.472492 4.167154 1.093290 1.780224 1.780259 17 P 2.418335 2.418241 1.816381 2.418265 2.418350 16 17 16 H 0.000000 17 P 2.418359 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611637 -1.149230 -1.266637 2 1 0 1.296879 -1.871439 -0.814822 3 1 0 -0.226503 -1.687355 -1.717459 4 1 0 1.140973 -0.596219 -2.047198 5 6 0 -0.877156 -0.931162 1.289480 6 1 0 -0.199722 -1.652415 1.754436 7 1 0 -1.248859 -0.246159 2.056225 8 1 0 -1.722786 -1.468028 0.851353 9 6 0 1.401727 0.886500 0.740680 10 1 0 1.935248 1.449874 -0.029550 11 1 0 1.041883 1.580768 1.504745 12 1 0 2.090752 0.174385 1.202668 13 6 0 -1.136229 1.193839 -0.763542 14 1 0 -1.983202 0.667724 -1.212012 15 1 0 -1.509232 1.889626 -0.007200 16 1 0 -0.615672 1.758853 -1.541400 17 15 0 0.000024 0.000047 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091306 3.3089787 3.3089155 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6800217041 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.716411 0.012588 -0.001912 0.697562 Ang= 88.48 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005152 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001127 -0.000006759 -0.000004643 2 1 0.000001283 0.000005817 0.000002049 3 1 0.000000230 -0.000005250 0.000005721 4 1 -0.000005163 -0.000003031 0.000000910 5 6 -0.000012971 0.000009333 -0.000000028 6 1 -0.000002956 -0.000009264 -0.000006370 7 1 0.000001081 -0.000002186 0.000001899 8 1 0.000006046 0.000002232 -0.000002597 9 6 -0.000006489 -0.000000788 0.000001025 10 1 0.000003253 0.000003117 -0.000004272 11 1 0.000003629 -0.000002995 -0.000000281 12 1 -0.000003571 0.000001335 -0.000001538 13 6 0.000004347 -0.000002196 0.000006708 14 1 0.000003594 0.000004826 -0.000003996 15 1 0.000001078 0.000008265 -0.000001523 16 1 -0.000004715 0.000000300 -0.000000387 17 15 0.000010194 -0.000002755 0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012971 RMS 0.000004759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010711 RMS 0.000004003 Search for a local minimum. Step number 76 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -1.85D-08 DEPred=-9.78D-09 R= 1.89D+00 Trust test= 1.89D+00 RLast= 5.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 ITU= -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 ITU= 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 ITU= -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00311 0.00487 0.00744 0.02230 Eigenvalues --- 0.02520 0.03633 0.04669 0.05191 0.05976 Eigenvalues --- 0.07003 0.07428 0.07951 0.08144 0.09628 Eigenvalues --- 0.10452 0.10751 0.11935 0.12501 0.13948 Eigenvalues --- 0.14833 0.16531 0.17827 0.18788 0.19425 Eigenvalues --- 0.21150 0.23685 0.25872 0.28029 0.29852 Eigenvalues --- 0.31991 0.36280 0.37483 0.39081 0.41072 Eigenvalues --- 0.41894 0.42956 0.47978 0.49514 0.51924 Eigenvalues --- 0.57062 0.67595 0.83607 0.92898 1.38349 Eigenvalue 1 is 2.07D-05 Eigenvector: D15 D14 D13 D12 D18 1 -0.36368 -0.34471 -0.27726 -0.26071 -0.24948 D11 D17 D10 D16 A9 1 -0.24173 -0.23050 -0.17429 -0.16306 -0.15692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-3.64365977D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.46327 -0.14612 0.00554 0.71055 -0.03323 Iteration 1 RMS(Cart)= 0.00006933 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 0.00001 0.00000 0.00002 0.00002 2.06603 R2 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06601 R3 2.06603 0.00000 -0.00001 0.00004 0.00003 2.06606 R4 3.43251 -0.00001 -0.00001 -0.00003 -0.00004 3.43247 R5 2.06604 -0.00001 0.00001 0.00002 0.00003 2.06607 R6 2.06602 0.00000 0.00000 -0.00001 -0.00002 2.06601 R7 2.06601 0.00001 0.00000 0.00002 0.00002 2.06602 R8 3.43249 -0.00001 -0.00002 0.00001 -0.00001 3.43248 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R10 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06602 R11 2.06603 0.00000 -0.00002 0.00000 -0.00002 2.06601 R12 3.43241 0.00000 -0.00002 0.00002 0.00000 3.43241 R13 2.06602 0.00000 -0.00001 0.00004 0.00003 2.06605 R14 2.06604 -0.00001 -0.00001 0.00001 0.00001 2.06604 R15 2.06602 0.00000 0.00001 -0.00002 -0.00002 2.06600 R16 3.43246 -0.00001 -0.00001 0.00000 -0.00001 3.43245 A1 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A2 1.90258 0.00000 -0.00001 0.00001 0.00000 1.90258 A3 1.91859 0.00000 0.00002 -0.00003 -0.00001 1.91858 A4 1.90259 0.00001 0.00000 0.00000 0.00000 1.90259 A5 1.91861 -0.00001 -0.00001 0.00005 0.00004 1.91866 A6 1.91862 0.00000 0.00000 -0.00003 -0.00003 1.91859 A7 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A8 1.90259 0.00000 0.00003 0.00004 0.00007 1.90266 A9 1.91865 -0.00001 -0.00003 -0.00002 -0.00005 1.91860 A10 1.90260 0.00000 0.00000 0.00000 -0.00001 1.90259 A11 1.91860 0.00000 0.00000 0.00001 0.00001 1.91862 A12 1.91856 0.00000 0.00000 0.00000 0.00000 1.91856 A13 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90259 A14 1.90264 0.00000 -0.00002 0.00003 0.00002 1.90266 A15 1.91856 0.00000 0.00002 -0.00006 -0.00004 1.91852 A16 1.90259 0.00000 0.00000 0.00004 0.00004 1.90263 A17 1.91867 0.00000 -0.00003 0.00003 0.00000 1.91867 A18 1.91854 0.00000 0.00001 -0.00002 -0.00001 1.91854 A19 1.90257 0.00001 0.00000 0.00001 0.00001 1.90258 A20 1.90256 0.00000 0.00003 0.00001 0.00003 1.90259 A21 1.91855 0.00000 -0.00002 -0.00002 -0.00004 1.91851 A22 1.90260 0.00000 0.00001 0.00001 0.00002 1.90262 A23 1.91865 -0.00001 0.00002 -0.00002 0.00000 1.91865 A24 1.91867 0.00000 -0.00004 0.00002 -0.00002 1.91865 A25 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A26 1.91060 0.00000 0.00001 -0.00001 0.00000 1.91060 A27 1.91064 -0.00001 -0.00004 0.00000 -0.00004 1.91060 A28 1.91071 0.00000 -0.00001 0.00002 0.00001 1.91072 A29 1.91057 0.00000 0.00004 -0.00006 -0.00002 1.91055 A30 1.91072 0.00000 0.00000 0.00002 0.00002 1.91074 D1 -1.04752 0.00000 0.00005 0.00003 0.00008 -1.04745 D2 1.04691 0.00000 0.00005 0.00006 0.00011 1.04701 D3 3.14138 0.00000 0.00003 0.00008 0.00011 3.14149 D4 1.04689 0.00000 0.00005 0.00003 0.00008 1.04697 D5 3.14132 0.00000 0.00005 0.00007 0.00012 3.14143 D6 -1.04739 0.00000 0.00003 0.00009 0.00012 -1.04727 D7 3.14129 0.00000 0.00005 0.00005 0.00009 3.14139 D8 -1.04747 0.00000 0.00004 0.00008 0.00013 -1.04734 D9 1.04701 0.00000 0.00002 0.00010 0.00013 1.04714 D10 1.04732 0.00000 -0.00008 0.00023 0.00015 1.04747 D11 -1.04704 0.00000 -0.00008 0.00021 0.00013 -1.04692 D12 -3.14155 0.00000 -0.00011 0.00022 0.00011 -3.14144 D13 -3.14144 0.00000 -0.00010 0.00020 0.00011 -3.14134 D14 1.04738 0.00000 -0.00010 0.00018 0.00008 1.04746 D15 -1.04712 0.00000 -0.00013 0.00019 0.00006 -1.04706 D16 -1.04707 0.00000 -0.00010 0.00020 0.00010 -1.04696 D17 -3.14143 0.00000 -0.00010 0.00018 0.00008 -3.14135 D18 1.04725 0.00000 -0.00012 0.00019 0.00006 1.04731 D19 1.04725 0.00000 -0.00004 0.00006 0.00002 1.04727 D20 -3.14159 0.00000 -0.00004 0.00010 0.00006 -3.14153 D21 -1.04717 0.00000 0.00001 0.00004 0.00005 -1.04712 D22 -3.14152 0.00000 -0.00003 0.00001 -0.00002 -3.14154 D23 -1.04718 0.00000 -0.00003 0.00006 0.00003 -1.04715 D24 1.04723 0.00000 0.00001 0.00000 0.00002 1.04725 D25 -1.04714 0.00000 -0.00004 0.00007 0.00003 -1.04711 D26 1.04721 0.00000 -0.00004 0.00011 0.00007 1.04728 D27 -3.14157 0.00000 0.00001 0.00005 0.00006 -3.14150 D28 1.04709 0.00000 -0.00006 0.00002 -0.00004 1.04705 D29 -1.04719 0.00000 -0.00006 0.00002 -0.00004 -1.04723 D30 3.14149 0.00000 -0.00007 0.00003 -0.00005 3.14145 D31 3.14145 0.00000 -0.00006 0.00001 -0.00005 3.14140 D32 1.04717 0.00000 -0.00005 0.00001 -0.00005 1.04712 D33 -1.04733 0.00000 -0.00007 0.00001 -0.00006 -1.04739 D34 -1.04727 0.00000 -0.00005 0.00001 -0.00004 -1.04730 D35 -3.14155 0.00000 -0.00005 0.00001 -0.00004 -3.14158 D36 1.04714 0.00000 -0.00007 0.00002 -0.00005 1.04709 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.647128D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410342 0.929372 -1.483030 2 1 0 0.049843 1.961497 -1.490703 3 1 0 1.503596 0.933920 -1.490466 4 1 0 0.050213 0.419683 -2.380722 5 6 0 0.410248 0.929432 1.483089 6 1 0 0.049730 1.961568 1.490728 7 1 0 0.050125 0.419777 2.380772 8 1 0 1.503507 0.933934 1.490495 9 6 0 -2.011565 0.073144 -0.000155 10 1 0 -2.384024 -0.440875 -0.890289 11 1 0 -2.384350 -0.440688 0.889953 12 1 0 -2.384131 1.100990 -0.000310 13 6 0 0.410431 -1.639280 0.000132 14 1 0 1.503707 -1.647774 0.000092 15 1 0 0.050266 -2.161914 0.890327 16 1 0 0.050201 -2.162036 -0.889939 17 15 0 -0.195210 0.073149 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093288 1.780256 0.000000 4 H 1.093311 1.780260 1.780258 0.000000 5 C 2.966118 3.168357 3.168194 3.913886 0.000000 6 H 3.168391 2.981430 3.472363 4.167197 1.093315 7 H 3.913874 4.167160 4.166942 4.761494 1.093285 8 H 3.168103 3.472257 2.980961 4.166874 1.093293 9 C 2.966089 3.168125 3.913862 3.168299 2.966213 10 H 3.168186 3.472117 4.166996 2.981184 3.913901 11 H 3.913875 4.166931 4.761519 4.167091 3.168409 12 H 3.168121 2.980935 4.166881 3.472257 3.168352 13 C 2.966098 3.913848 3.168319 3.168209 2.966048 14 H 3.168087 4.166897 2.981091 3.472073 3.168110 15 H 3.913889 4.761494 4.167077 4.167062 3.168182 16 H 3.168322 4.167067 3.472453 2.981226 3.913830 17 P 1.816387 2.418301 2.418353 2.418321 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.780309 1.780244 0.000000 9 C 3.168251 3.168522 3.913915 0.000000 10 H 4.167029 4.167210 4.761421 1.093289 0.000000 11 H 3.472249 2.981544 4.167213 1.093290 1.780242 12 H 2.981185 3.472636 4.167029 1.093285 1.780284 13 C 3.913833 3.168120 3.168190 2.966220 3.168280 14 H 4.166941 3.472075 2.981026 3.913911 4.166993 15 H 4.166964 2.981033 3.472231 3.168532 3.472512 16 H 4.761480 4.166930 4.166965 3.168380 2.981250 17 P 2.418329 2.418325 2.418282 1.816355 2.418220 11 12 13 14 15 11 H 0.000000 12 H 1.780264 0.000000 13 C 3.168470 3.913905 0.000000 14 H 4.167240 4.761406 1.093309 0.000000 15 H 2.981606 4.167261 1.093304 1.780266 0.000000 16 H 3.472477 4.167104 1.093282 1.780252 1.780266 17 P 2.418333 2.418229 1.816374 2.418242 2.418347 16 17 16 H 0.000000 17 P 2.418330 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508907 -1.414011 1.020152 2 1 0 1.127564 -1.069140 1.852996 3 1 0 -0.373029 -1.922774 1.418434 4 1 0 1.085457 -2.120412 0.416896 5 6 0 -0.956542 1.164801 1.013653 6 1 0 -0.345432 1.522996 1.846467 7 1 0 -1.267072 2.019313 0.406484 8 1 0 -1.845830 0.668933 1.411861 9 6 0 1.473855 0.835767 -0.654678 10 1 0 2.055322 0.140832 -1.266432 11 1 0 1.176036 1.688767 -1.270289 12 1 0 2.097251 1.191958 0.169809 13 6 0 -1.026264 -0.586588 -1.379090 14 1 0 -1.915946 -1.091276 -0.992982 15 1 0 -1.337115 0.259098 -1.998363 16 1 0 -0.457481 -1.288666 -1.994587 17 15 0 0.000036 0.000037 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091998 3.3089789 3.3089437 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810629995 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.751789 0.657931 0.029249 0.032937 Ang= 82.51 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007372 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015063 0.000003155 -0.000014732 2 1 -0.000000767 -0.000004753 0.000001399 3 1 0.000003488 -0.000002413 0.000000293 4 1 0.000001821 0.000007978 0.000010110 5 6 -0.000011191 0.000016833 -0.000001770 6 1 0.000010498 -0.000013838 -0.000003533 7 1 -0.000001001 0.000001344 0.000009545 8 1 -0.000001357 0.000005419 0.000004538 9 6 0.000005861 -0.000009662 0.000005273 10 1 -0.000004708 0.000001275 -0.000005053 11 1 0.000010006 -0.000002586 0.000000578 12 1 -0.000009977 0.000002467 -0.000002406 13 6 0.000014948 0.000005491 0.000011213 14 1 -0.000011644 0.000007705 -0.000005220 15 1 0.000003644 0.000004173 -0.000006178 16 1 -0.000005240 -0.000006976 -0.000005963 17 15 0.000010682 -0.000015612 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016833 RMS 0.000007802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017264 RMS 0.000005201 Search for a local minimum. Step number 77 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -2.22D-06 DEPred=-4.65D-09 R= 4.78D+02 TightC=F SS= 1.41D+00 RLast= 5.12D-04 DXNew= 8.4090D-02 1.5370D-03 Trust test= 4.78D+02 RLast= 5.12D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 ITU= -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 ITU= -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 ITU= -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00556 0.00985 0.01896 0.02885 Eigenvalues --- 0.03115 0.04274 0.04785 0.05632 0.06028 Eigenvalues --- 0.06572 0.07390 0.08178 0.08971 0.09818 Eigenvalues --- 0.10577 0.11568 0.12332 0.13950 0.14729 Eigenvalues --- 0.16336 0.16818 0.17426 0.18853 0.18942 Eigenvalues --- 0.20815 0.22785 0.25207 0.25946 0.28822 Eigenvalues --- 0.34300 0.36635 0.37131 0.40364 0.40642 Eigenvalues --- 0.42509 0.43411 0.48828 0.51342 0.52021 Eigenvalues --- 0.56852 0.65649 0.72744 0.91710 1.41242 Eigenvalue 1 is 4.90D-05 Eigenvector: D17 D14 D18 D15 D1 1 -0.29491 -0.28793 -0.26042 -0.25344 -0.22207 D7 D11 D4 D36 D34 1 -0.21590 -0.21047 -0.20496 -0.18698 -0.18400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-3.26955199D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.13234 -0.07874 0.19294 0.00801 0.74545 Iteration 1 RMS(Cart)= 0.00040782 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 0.00000 -0.00033 -0.00033 2.06570 R2 2.06601 0.00001 0.00001 0.00009 0.00010 2.06612 R3 2.06606 -0.00001 -0.00004 -0.00024 -0.00028 2.06578 R4 3.43247 0.00000 0.00005 0.00014 0.00019 3.43266 R5 2.06607 -0.00002 -0.00001 -0.00009 -0.00010 2.06597 R6 2.06601 0.00001 0.00000 0.00018 0.00018 2.06619 R7 2.06602 0.00000 -0.00001 0.00005 0.00003 2.06606 R8 3.43248 0.00001 0.00001 0.00012 0.00013 3.43262 R9 2.06602 0.00000 0.00001 0.00006 0.00007 2.06608 R10 2.06602 0.00000 -0.00001 0.00003 0.00003 2.06605 R11 2.06601 0.00001 -0.00001 0.00024 0.00023 2.06624 R12 3.43241 0.00000 -0.00001 -0.00028 -0.00029 3.43213 R13 2.06605 -0.00001 -0.00003 -0.00032 -0.00035 2.06570 R14 2.06604 -0.00001 -0.00001 -0.00014 -0.00016 2.06588 R15 2.06600 0.00001 0.00002 0.00012 0.00014 2.06614 R16 3.43245 -0.00001 0.00000 0.00007 0.00008 3.43253 A1 1.90260 0.00000 -0.00001 -0.00001 -0.00002 1.90259 A2 1.90258 0.00000 -0.00001 -0.00007 -0.00008 1.90250 A3 1.91858 0.00000 0.00003 0.00004 0.00007 1.91865 A4 1.90259 0.00000 -0.00001 0.00006 0.00005 1.90264 A5 1.91866 0.00000 -0.00005 -0.00010 -0.00015 1.91851 A6 1.91859 0.00000 0.00004 0.00009 0.00013 1.91872 A7 1.90258 0.00000 0.00001 0.00018 0.00020 1.90277 A8 1.90266 -0.00001 -0.00004 -0.00023 -0.00026 1.90239 A9 1.91860 0.00000 0.00002 0.00016 0.00017 1.91877 A10 1.90259 -0.00001 0.00000 0.00015 0.00015 1.90274 A11 1.91862 0.00001 -0.00001 -0.00003 -0.00004 1.91858 A12 1.91856 0.00001 0.00002 -0.00023 -0.00021 1.91835 A13 1.90259 0.00000 0.00001 0.00038 0.00039 1.90297 A14 1.90266 -0.00001 -0.00002 -0.00016 -0.00018 1.90248 A15 1.91852 0.00001 0.00004 -0.00023 -0.00019 1.91833 A16 1.90263 0.00000 -0.00003 0.00004 0.00000 1.90263 A17 1.91867 -0.00001 -0.00001 0.00003 0.00002 1.91869 A18 1.91854 0.00001 0.00002 -0.00005 -0.00003 1.91850 A19 1.90258 0.00001 0.00000 -0.00007 -0.00007 1.90251 A20 1.90259 0.00000 -0.00001 -0.00046 -0.00047 1.90212 A21 1.91851 -0.00001 0.00003 0.00006 0.00009 1.91860 A22 1.90262 0.00000 -0.00002 0.00006 0.00004 1.90266 A23 1.91865 0.00000 0.00002 0.00022 0.00024 1.91889 A24 1.91865 0.00000 -0.00001 0.00018 0.00016 1.91881 A25 1.91060 0.00000 -0.00005 -0.00008 -0.00013 1.91047 A26 1.91060 0.00000 0.00002 -0.00021 -0.00019 1.91041 A27 1.91060 0.00000 0.00000 0.00027 0.00027 1.91087 A28 1.91072 0.00000 -0.00001 -0.00017 -0.00018 1.91054 A29 1.91055 0.00001 0.00008 0.00006 0.00014 1.91069 A30 1.91074 0.00000 -0.00004 0.00012 0.00009 1.91082 D1 -1.04745 0.00000 -0.00004 0.00084 0.00080 -1.04665 D2 1.04701 0.00000 -0.00008 0.00046 0.00038 1.04739 D3 3.14149 0.00000 -0.00011 0.00065 0.00054 -3.14115 D4 1.04697 0.00000 -0.00006 0.00079 0.00073 1.04770 D5 3.14143 0.00000 -0.00010 0.00041 0.00031 -3.14144 D6 -1.04727 0.00000 -0.00013 0.00060 0.00047 -1.04680 D7 3.14139 0.00000 -0.00007 0.00085 0.00077 -3.14102 D8 -1.04734 0.00000 -0.00011 0.00047 0.00036 -1.04698 D9 1.04714 0.00000 -0.00014 0.00066 0.00052 1.04766 D10 1.04747 0.00000 -0.00025 0.00030 0.00006 1.04753 D11 -1.04692 0.00000 -0.00023 0.00070 0.00048 -1.04644 D12 -3.14144 0.00000 -0.00022 0.00062 0.00040 -3.14104 D13 -3.14134 0.00000 -0.00023 0.00061 0.00038 -3.14095 D14 1.04746 0.00000 -0.00021 0.00101 0.00080 1.04826 D15 -1.04706 0.00000 -0.00020 0.00092 0.00072 -1.04634 D16 -1.04696 0.00000 -0.00022 0.00063 0.00041 -1.04656 D17 -3.14135 0.00000 -0.00020 0.00103 0.00083 -3.14052 D18 1.04731 0.00000 -0.00020 0.00095 0.00075 1.04806 D19 1.04727 0.00000 -0.00003 0.00005 0.00002 1.04729 D20 -3.14153 0.00000 -0.00009 -0.00028 -0.00037 3.14129 D21 -1.04712 0.00000 -0.00003 -0.00023 -0.00025 -1.04738 D22 -3.14154 0.00000 -0.00001 0.00040 0.00039 -3.14115 D23 -1.04715 0.00000 -0.00006 0.00007 0.00001 -1.04715 D24 1.04725 0.00000 0.00000 0.00012 0.00012 1.04737 D25 -1.04711 0.00000 -0.00004 0.00043 0.00038 -1.04673 D26 1.04728 0.00000 -0.00010 0.00010 0.00000 1.04728 D27 -3.14150 0.00000 -0.00004 0.00015 0.00011 -3.14139 D28 1.04705 0.00000 -0.00004 0.00030 0.00026 1.04731 D29 -1.04723 0.00000 -0.00003 0.00019 0.00017 -1.04706 D30 3.14145 0.00000 -0.00004 0.00029 0.00025 -3.14149 D31 3.14140 0.00000 -0.00002 0.00039 0.00038 -3.14141 D32 1.04712 0.00000 -0.00001 0.00029 0.00028 1.04740 D33 -1.04739 0.00000 -0.00002 0.00038 0.00037 -1.04702 D34 -1.04730 0.00000 -0.00004 0.00071 0.00068 -1.04663 D35 -3.14158 0.00000 -0.00003 0.00061 0.00058 -3.14100 D36 1.04709 0.00000 -0.00004 0.00070 0.00067 1.04776 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001366 0.000006 NO RMS Displacement 0.000408 0.000004 NO Predicted change in Energy=-1.783845D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410164 0.929455 -1.483054 2 1 0 0.050099 1.961549 -1.490358 3 1 0 1.503472 0.933621 -1.490691 4 1 0 0.049687 0.420303 -2.380732 5 6 0 0.410086 0.929560 1.483067 6 1 0 0.049300 1.961548 1.490837 7 1 0 0.050435 0.419559 2.380859 8 1 0 1.503363 0.934657 1.490014 9 6 0 -2.011396 0.073151 -0.000135 10 1 0 -2.383738 -0.440739 -0.890436 11 1 0 -2.384262 -0.440446 0.890091 12 1 0 -2.383847 1.101168 -0.000506 13 6 0 0.410408 -1.639542 0.000311 14 1 0 1.503497 -1.648165 0.000523 15 1 0 0.050076 -2.162361 0.890227 16 1 0 0.050778 -2.162362 -0.890055 17 15 0 -0.195194 0.072944 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093124 0.000000 3 H 1.093343 1.780149 0.000000 4 H 1.093163 1.779946 1.780214 0.000000 5 C 2.966122 3.167941 3.168399 3.913844 0.000000 6 H 3.168513 2.981196 3.472861 4.167072 1.093263 7 H 3.913978 4.167020 4.167071 4.761591 1.093380 8 H 3.167688 3.471182 2.980705 4.166582 1.093311 9 C 2.965849 3.168055 3.913626 3.167936 2.965957 10 H 3.167731 3.471953 4.166483 2.980593 3.913655 11 H 3.913728 4.166801 4.761372 4.166927 3.168109 12 H 3.167639 2.980605 4.166531 3.471475 3.168044 13 C 2.966499 3.914048 3.168446 3.168982 2.966286 14 H 3.168675 4.167148 2.981499 3.473111 3.168304 15 H 3.914262 4.761703 4.167282 4.167652 3.168761 16 H 3.168617 4.167374 3.472203 2.981992 3.914178 17 P 1.816488 2.418320 2.418367 2.418405 1.816462 6 7 8 9 10 6 H 0.000000 7 H 1.780413 0.000000 8 H 1.780114 1.780430 0.000000 9 C 3.167887 3.168640 3.913601 0.000000 10 H 4.166668 4.167335 4.761073 1.093324 0.000000 11 H 3.471699 2.981568 4.167067 1.093304 1.780527 12 H 2.980699 3.472927 4.166507 1.093406 1.780296 13 C 3.914066 3.168042 3.168638 2.966219 3.168251 14 H 4.167223 3.471725 2.981534 3.913746 4.166807 15 H 4.167416 2.981325 3.473227 3.168585 3.472491 16 H 4.761856 4.167156 4.167284 3.168917 2.981753 17 P 2.418489 2.418427 2.418197 1.816202 2.417962 11 12 13 14 15 11 H 0.000000 12 H 1.780375 0.000000 13 C 3.168552 3.913995 0.000000 14 H 4.167084 4.761331 1.093123 0.000000 15 H 2.981777 4.167494 1.093219 1.780001 0.000000 16 H 3.473231 4.167652 1.093355 1.779866 1.780281 17 P 2.418220 2.418150 1.816415 2.418216 2.418509 16 17 16 H 0.000000 17 P 2.418544 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020580 -1.038452 1.085970 2 1 0 2.073989 -0.766832 0.978864 3 1 0 0.720201 -0.896065 2.127554 4 1 0 0.895628 -2.091388 0.820041 5 6 0 0.217797 1.745706 0.452029 6 1 0 1.267229 2.031343 0.340993 7 1 0 -0.394186 2.377921 -0.197018 8 1 0 -0.085664 1.902072 1.490677 9 6 0 0.508894 -0.246388 -1.725981 10 1 0 0.380905 -1.295511 -2.005835 11 1 0 -0.100650 0.375794 -2.386783 12 1 0 1.560140 0.028767 -1.847262 13 6 0 -1.747075 -0.460738 0.187945 14 1 0 -2.061295 -0.315069 1.224750 15 1 0 -2.368540 0.159927 -0.462966 16 1 0 -1.886831 -1.511030 -0.081834 17 15 0 -0.000140 -0.000046 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094422 3.3089214 3.3086057 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6799444975 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.867961 0.266440 -0.389867 0.153810 Ang= 59.55 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008198 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103930 -0.000095185 0.000084390 2 1 -0.000039271 0.000102808 0.000017622 3 1 -0.000033608 -0.000000108 -0.000008574 4 1 -0.000023089 -0.000051770 -0.000063583 5 6 0.000037979 -0.000075973 0.000004384 6 1 -0.000024036 0.000010455 -0.000000011 7 1 0.000023918 0.000037601 -0.000043756 8 1 -0.000010914 -0.000018014 0.000020261 9 6 -0.000071788 0.000065536 -0.000027051 10 1 -0.000031821 -0.000004387 0.000037372 11 1 -0.000013196 -0.000006367 -0.000025446 12 1 0.000033561 -0.000067894 0.000010055 13 6 -0.000067809 -0.000010116 -0.000107294 14 1 0.000121841 0.000011135 0.000015053 15 1 -0.000036067 -0.000002143 0.000038237 16 1 -0.000031060 0.000040350 0.000036878 17 15 0.000061428 0.000064070 0.000011462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121841 RMS 0.000049702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125217 RMS 0.000030847 Search for a local minimum. Step number 78 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -8.27D-07 DEPred=-1.78D-09 R= 4.64D+02 Trust test= 4.64D+02 RLast= 3.14D-03 DXMaxT set to 5.00D-02 ITU= 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 ITU= 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 ITU= 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 ITU= 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00213 0.00983 0.01728 0.02788 Eigenvalues --- 0.03465 0.04290 0.05250 0.05637 0.06244 Eigenvalues --- 0.06357 0.07725 0.08316 0.08936 0.09528 Eigenvalues --- 0.10725 0.11717 0.12214 0.13594 0.14227 Eigenvalues --- 0.14800 0.15921 0.16268 0.18413 0.19699 Eigenvalues --- 0.21133 0.21467 0.24454 0.25061 0.27961 Eigenvalues --- 0.32923 0.36331 0.37229 0.38054 0.39867 Eigenvalues --- 0.41953 0.43662 0.46351 0.48742 0.52102 Eigenvalues --- 0.56828 0.64550 0.70309 0.87156 1.23264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-1.49757529D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00178 -0.08490 1.37091 -0.30847 0.02067 Iteration 1 RMS(Cart)= 0.00064228 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06570 0.00011 0.00030 0.00003 0.00033 2.06603 R2 2.06612 -0.00003 -0.00009 -0.00002 -0.00010 2.06602 R3 2.06578 0.00008 0.00023 0.00005 0.00029 2.06607 R4 3.43266 -0.00004 -0.00018 -0.00003 -0.00021 3.43245 R5 2.06597 0.00002 0.00007 -0.00002 0.00005 2.06602 R6 2.06619 -0.00006 -0.00017 0.00001 -0.00016 2.06603 R7 2.06606 -0.00001 -0.00006 -0.00001 -0.00006 2.06600 R8 3.43262 -0.00003 -0.00014 -0.00020 -0.00034 3.43228 R9 2.06608 -0.00001 -0.00005 0.00000 -0.00005 2.06603 R10 2.06605 -0.00001 -0.00002 -0.00005 -0.00007 2.06597 R11 2.06624 -0.00008 -0.00021 0.00000 -0.00021 2.06603 R12 3.43213 0.00008 0.00027 0.00006 0.00034 3.43246 R13 2.06570 0.00013 0.00031 0.00002 0.00033 2.06604 R14 2.06588 0.00004 0.00014 0.00003 0.00017 2.06606 R15 2.06614 -0.00004 -0.00013 -0.00003 -0.00016 2.06598 R16 3.43253 -0.00004 -0.00008 0.00003 -0.00005 3.43248 A1 1.90259 0.00000 0.00003 0.00000 0.00003 1.90262 A2 1.90250 0.00002 0.00007 0.00004 0.00011 1.90261 A3 1.91865 -0.00002 -0.00004 0.00005 0.00000 1.91865 A4 1.90264 0.00000 -0.00004 0.00013 0.00009 1.90273 A5 1.91851 0.00002 0.00010 -0.00011 -0.00001 1.91850 A6 1.91872 -0.00001 -0.00012 -0.00010 -0.00022 1.91850 A7 1.90277 -0.00001 -0.00017 0.00002 -0.00015 1.90263 A8 1.90239 0.00001 0.00020 0.00013 0.00033 1.90272 A9 1.91877 -0.00002 -0.00011 -0.00015 -0.00025 1.91852 A10 1.90274 -0.00002 -0.00015 0.00002 -0.00013 1.90261 A11 1.91858 0.00001 0.00000 -0.00004 -0.00003 1.91855 A12 1.91835 0.00002 0.00022 0.00001 0.00023 1.91857 A13 1.90297 -0.00004 -0.00037 0.00007 -0.00030 1.90267 A14 1.90248 -0.00001 0.00016 -0.00013 0.00003 1.90251 A15 1.91833 0.00005 0.00024 -0.00002 0.00022 1.91856 A16 1.90263 0.00000 -0.00005 0.00006 0.00001 1.90264 A17 1.91869 0.00002 -0.00003 -0.00003 -0.00006 1.91862 A18 1.91850 -0.00002 0.00005 0.00005 0.00010 1.91860 A19 1.90251 0.00002 0.00006 0.00000 0.00006 1.90257 A20 1.90212 0.00004 0.00045 0.00000 0.00044 1.90257 A21 1.91860 0.00000 -0.00006 0.00006 0.00000 1.91859 A22 1.90266 0.00002 -0.00006 0.00005 -0.00002 1.90264 A23 1.91889 -0.00003 -0.00022 0.00007 -0.00015 1.91874 A24 1.91881 -0.00004 -0.00015 -0.00017 -0.00033 1.91849 A25 1.91047 0.00001 0.00014 0.00002 0.00016 1.91063 A26 1.91041 0.00001 0.00018 -0.00006 0.00012 1.91053 A27 1.91087 -0.00001 -0.00026 -0.00012 -0.00038 1.91049 A28 1.91054 0.00001 0.00016 -0.00004 0.00011 1.91065 A29 1.91069 0.00000 -0.00012 0.00015 0.00004 1.91072 A30 1.91082 0.00000 -0.00010 0.00005 -0.00005 1.91078 D1 -1.04665 -0.00001 -0.00086 0.00090 0.00004 -1.04661 D2 1.04739 0.00001 -0.00047 0.00082 0.00035 1.04774 D3 -3.14115 0.00000 -0.00064 0.00077 0.00013 -3.14102 D4 1.04770 -0.00001 -0.00078 0.00085 0.00007 1.04777 D5 -3.14144 0.00001 -0.00039 0.00077 0.00038 -3.14106 D6 -1.04680 0.00000 -0.00056 0.00072 0.00016 -1.04664 D7 -3.14102 -0.00001 -0.00084 0.00088 0.00004 -3.14099 D8 -1.04698 0.00001 -0.00046 0.00080 0.00034 -1.04664 D9 1.04766 0.00000 -0.00062 0.00075 0.00013 1.04778 D10 1.04753 0.00002 -0.00022 -0.00064 -0.00085 1.04668 D11 -1.04644 0.00000 -0.00062 -0.00055 -0.00116 -1.04761 D12 -3.14104 0.00001 -0.00052 -0.00068 -0.00120 3.14095 D13 -3.14095 0.00000 -0.00049 -0.00073 -0.00121 3.14102 D14 1.04826 -0.00001 -0.00089 -0.00064 -0.00153 1.04674 D15 -1.04634 -0.00001 -0.00079 -0.00077 -0.00156 -1.04790 D16 -1.04656 0.00000 -0.00054 -0.00071 -0.00125 -1.04780 D17 -3.14052 -0.00001 -0.00094 -0.00062 -0.00156 3.14110 D18 1.04806 -0.00001 -0.00084 -0.00075 -0.00159 1.04647 D19 1.04729 0.00000 -0.00006 -0.00027 -0.00034 1.04695 D20 3.14129 0.00001 0.00031 -0.00031 0.00000 3.14129 D21 -1.04738 0.00001 0.00020 -0.00011 0.00008 -1.04729 D22 -3.14115 -0.00001 -0.00040 -0.00022 -0.00061 3.14142 D23 -1.04715 0.00000 -0.00002 -0.00025 -0.00027 -1.04742 D24 1.04737 0.00000 -0.00013 -0.00006 -0.00019 1.04718 D25 -1.04673 -0.00002 -0.00045 -0.00013 -0.00057 -1.04730 D26 1.04728 0.00000 -0.00007 -0.00016 -0.00024 1.04704 D27 -3.14139 0.00000 -0.00018 0.00003 -0.00015 -3.14155 D28 1.04731 0.00001 -0.00021 -0.00040 -0.00061 1.04670 D29 -1.04706 0.00001 -0.00015 -0.00044 -0.00060 -1.04766 D30 -3.14149 0.00001 -0.00021 -0.00052 -0.00073 3.14097 D31 -3.14141 0.00001 -0.00032 -0.00031 -0.00064 3.14114 D32 1.04740 0.00001 -0.00026 -0.00036 -0.00062 1.04678 D33 -1.04702 0.00000 -0.00032 -0.00043 -0.00075 -1.04777 D34 -1.04663 -0.00001 -0.00063 -0.00032 -0.00096 -1.04758 D35 -3.14100 -0.00001 -0.00057 -0.00037 -0.00094 3.14124 D36 1.04776 -0.00001 -0.00063 -0.00044 -0.00107 1.04669 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.002210 0.000006 NO RMS Displacement 0.000642 0.000004 NO Predicted change in Energy=-1.971018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410312 0.929332 -1.482968 2 1 0 0.050390 1.961660 -1.490369 3 1 0 1.503567 0.933251 -1.490638 4 1 0 0.049553 0.419925 -2.380574 5 6 0 0.410093 0.929550 1.483083 6 1 0 0.050048 1.961830 1.490163 7 1 0 0.049275 0.420328 2.380746 8 1 0 1.503335 0.933487 1.490981 9 6 0 -2.011518 0.073072 -0.000103 10 1 0 -2.383971 -0.440715 -0.890385 11 1 0 -2.384260 -0.440927 0.889897 12 1 0 -2.384187 1.100890 -0.000121 13 6 0 0.410634 -1.639259 0.000080 14 1 0 1.503899 -1.647767 -0.000419 15 1 0 0.050846 -2.161981 0.890385 16 1 0 0.050050 -2.161917 -0.889891 17 15 0 -0.195137 0.073140 0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093289 1.780266 0.000000 4 H 1.093315 1.780284 1.780350 0.000000 5 C 2.966051 3.167973 3.168393 3.913764 0.000000 6 H 3.167862 2.980532 3.472155 4.166542 1.093290 7 H 3.913786 4.166682 4.167213 4.761320 1.093296 8 H 3.168452 3.472267 2.981619 4.167273 1.093278 9 C 2.966030 3.168457 3.913748 3.167801 2.966074 10 H 3.167997 3.472391 4.166658 2.980504 3.913793 11 H 3.913788 4.167207 4.761356 4.166593 3.168358 12 H 3.168201 2.981431 4.167058 3.471795 3.168162 13 C 2.965989 3.913800 3.167736 3.168301 2.966156 14 H 3.167858 4.166606 2.980337 3.472119 3.168557 15 H 3.913851 4.761554 4.166549 4.167182 3.168267 16 H 3.168177 4.167068 3.471840 2.981282 3.913797 17 P 1.816376 2.418344 2.418219 2.418243 1.816282 6 7 8 9 10 6 H 0.000000 7 H 1.780271 0.000000 8 H 1.780318 1.780254 0.000000 9 C 3.168336 3.167949 3.913801 0.000000 10 H 4.166975 4.166820 4.761354 1.093298 0.000000 11 H 3.472667 2.981021 4.166979 1.093267 1.780283 12 H 2.981219 3.471805 4.167042 1.093294 1.780201 13 C 3.913848 3.168604 3.167934 2.966294 3.168478 14 H 4.167098 3.473168 2.981131 3.914007 4.167080 15 H 4.167199 2.981526 3.471651 3.168876 3.473072 16 H 4.761296 4.167140 4.166787 3.168116 2.981106 17 P 2.418150 2.418180 2.418188 1.816381 2.418278 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168471 3.914006 0.000000 14 H 4.167363 4.761547 1.093299 0.000000 15 H 2.981907 4.167578 1.093311 1.780256 0.000000 16 H 3.472077 4.166907 1.093271 1.780222 1.780277 17 P 2.418307 2.418308 1.816389 2.418315 2.418433 16 17 16 H 0.000000 17 P 2.418210 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200664 -0.805026 1.615727 2 1 0 0.721635 -0.712275 2.195436 3 1 0 -1.017566 -0.333080 2.168193 4 1 0 -0.429575 -1.865181 1.477845 5 6 0 0.380695 1.759267 0.243183 6 1 0 1.305891 1.864473 0.816093 7 1 0 0.503643 2.251254 -0.725387 8 1 0 -0.433136 2.244672 0.788451 9 6 0 1.358790 -0.793669 -0.907229 10 1 0 1.137285 -1.853688 -1.057548 11 1 0 1.486129 -0.314702 -1.881707 12 1 0 2.289211 -0.701223 -0.340606 13 6 0 -1.538829 -0.160630 -0.951598 14 1 0 -2.362212 0.314435 -0.411547 15 1 0 -1.426651 0.322092 -1.926136 16 1 0 -1.774776 -1.217399 -1.102630 17 15 0 0.000011 0.000065 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093504 3.3090963 3.3089171 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6839390593 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.925912 0.113679 0.342692 0.111019 Ang= 44.39 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008955 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007478 -0.000011282 -0.000001142 2 1 0.000001208 -0.000006389 0.000002213 3 1 -0.000000444 0.000001179 -0.000011694 4 1 0.000015420 0.000010483 0.000007298 5 6 -0.000006047 -0.000005615 0.000024581 6 1 0.000007862 0.000004342 0.000008359 7 1 0.000003631 0.000006203 0.000002229 8 1 0.000008823 0.000009030 0.000004899 9 6 0.000004742 0.000002059 -0.000015672 10 1 -0.000003646 -0.000007124 0.000008563 11 1 -0.000008702 -0.000007790 0.000008460 12 1 0.000004442 0.000000276 0.000005050 13 6 -0.000005069 -0.000001294 0.000021748 14 1 -0.000002128 0.000004188 0.000001055 15 1 -0.000002272 0.000008600 -0.000011937 16 1 -0.000002531 -0.000008529 -0.000010939 17 15 -0.000007811 0.000001662 -0.000043070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043070 RMS 0.000010251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044052 RMS 0.000007811 Search for a local minimum. Step number 79 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -7.56D-07 DEPred=-1.97D-07 R= 3.84D+00 Trust test= 3.84D+00 RLast= 5.01D-03 DXMaxT set to 5.00D-02 ITU= 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 ITU= -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 ITU= 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 ITU= 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00340 0.00877 0.01674 0.03081 Eigenvalues --- 0.03908 0.04436 0.05522 0.05957 0.06491 Eigenvalues --- 0.06678 0.07784 0.08251 0.09063 0.09881 Eigenvalues --- 0.10703 0.11729 0.12606 0.14022 0.14688 Eigenvalues --- 0.15775 0.16269 0.17893 0.19019 0.19944 Eigenvalues --- 0.20757 0.22617 0.24359 0.24967 0.30341 Eigenvalues --- 0.35098 0.36014 0.37212 0.37825 0.40159 Eigenvalues --- 0.42412 0.44559 0.46935 0.50001 0.51947 Eigenvalues --- 0.56262 0.63259 0.71228 0.87773 1.27865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.00643698D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.39724 0.01170 0.19902 0.44929 -0.05725 Iteration 1 RMS(Cart)= 0.00023655 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 -0.00001 0.00001 0.00000 2.06603 R2 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06607 -0.00002 -0.00002 -0.00001 -0.00003 2.06603 R4 3.43245 0.00000 0.00003 0.00000 0.00002 3.43248 R5 2.06602 0.00000 0.00002 -0.00001 0.00001 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06600 0.00001 0.00001 0.00001 0.00003 2.06602 R8 3.43228 0.00004 0.00013 0.00003 0.00016 3.43243 R9 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06604 R10 2.06597 0.00001 0.00003 0.00000 0.00003 2.06601 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43246 0.00000 -0.00004 0.00000 -0.00004 3.43242 R13 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R14 2.06606 -0.00001 -0.00001 -0.00002 -0.00003 2.06602 R15 2.06598 0.00001 0.00002 0.00000 0.00002 2.06601 R16 3.43248 -0.00001 -0.00001 -0.00001 -0.00002 3.43246 A1 1.90262 0.00000 0.00000 -0.00001 -0.00002 1.90260 A2 1.90261 0.00000 -0.00002 0.00002 0.00000 1.90261 A3 1.91865 -0.00001 -0.00004 -0.00001 -0.00005 1.91860 A4 1.90273 -0.00001 -0.00008 -0.00001 -0.00010 1.90263 A5 1.91850 0.00001 0.00008 0.00000 0.00008 1.91858 A6 1.91850 0.00001 0.00006 0.00002 0.00008 1.91858 A7 1.90263 -0.00001 -0.00002 0.00001 -0.00001 1.90262 A8 1.90272 -0.00001 -0.00007 -0.00001 -0.00008 1.90264 A9 1.91852 0.00001 0.00007 0.00001 0.00009 1.91860 A10 1.90261 -0.00001 -0.00001 -0.00002 -0.00003 1.90259 A11 1.91855 0.00001 0.00004 -0.00001 0.00002 1.91857 A12 1.91857 0.00001 -0.00002 0.00002 0.00001 1.91858 A13 1.90267 -0.00001 -0.00004 -0.00001 -0.00005 1.90262 A14 1.90251 0.00000 0.00008 0.00000 0.00008 1.90259 A15 1.91856 0.00001 0.00000 0.00004 0.00004 1.91860 A16 1.90264 0.00000 -0.00002 0.00000 -0.00002 1.90262 A17 1.91862 0.00000 0.00002 -0.00004 -0.00001 1.91861 A18 1.91860 -0.00001 -0.00003 0.00000 -0.00003 1.91856 A19 1.90257 0.00001 0.00000 0.00002 0.00002 1.90259 A20 1.90257 0.00000 0.00000 0.00005 0.00005 1.90262 A21 1.91859 -0.00001 -0.00004 -0.00001 -0.00005 1.91855 A22 1.90264 0.00000 -0.00002 -0.00001 -0.00003 1.90261 A23 1.91874 -0.00001 -0.00005 0.00001 -0.00004 1.91870 A24 1.91849 0.00001 0.00011 -0.00006 0.00005 1.91853 A25 1.91063 0.00000 -0.00003 0.00004 0.00001 1.91064 A26 1.91053 0.00001 0.00004 0.00002 0.00006 1.91059 A27 1.91049 0.00000 0.00008 -0.00003 0.00005 1.91054 A28 1.91065 0.00000 0.00003 -0.00002 0.00002 1.91067 A29 1.91072 0.00000 -0.00010 0.00001 -0.00008 1.91064 A30 1.91078 -0.00001 -0.00003 -0.00003 -0.00006 1.91072 D1 -1.04661 0.00000 -0.00052 0.00026 -0.00026 -1.04687 D2 1.04774 0.00000 -0.00047 0.00028 -0.00019 1.04755 D3 -3.14102 0.00000 -0.00043 0.00024 -0.00019 -3.14122 D4 1.04777 0.00000 -0.00050 0.00024 -0.00026 1.04751 D5 -3.14106 0.00000 -0.00045 0.00026 -0.00019 -3.14125 D6 -1.04664 0.00000 -0.00041 0.00022 -0.00020 -1.04684 D7 -3.14099 0.00000 -0.00051 0.00024 -0.00027 -3.14126 D8 -1.04664 0.00000 -0.00046 0.00025 -0.00021 -1.04685 D9 1.04778 0.00000 -0.00042 0.00021 -0.00021 1.04757 D10 1.04668 0.00000 0.00042 0.00005 0.00047 1.04715 D11 -1.04761 -0.00001 0.00037 0.00001 0.00038 -1.04723 D12 3.14095 0.00000 0.00044 0.00004 0.00049 3.14144 D13 3.14102 0.00000 0.00047 0.00006 0.00052 3.14154 D14 1.04674 -0.00001 0.00042 0.00002 0.00043 1.04717 D15 -1.04790 0.00000 0.00049 0.00005 0.00054 -1.04735 D16 -1.04780 0.00000 0.00047 0.00004 0.00051 -1.04729 D17 3.14110 0.00000 0.00042 0.00000 0.00042 3.14152 D18 1.04647 0.00001 0.00049 0.00004 0.00053 1.04700 D19 1.04695 0.00000 0.00018 0.00007 0.00025 1.04720 D20 3.14129 0.00001 0.00019 0.00012 0.00031 -3.14158 D21 -1.04729 0.00000 0.00008 0.00010 0.00018 -1.04711 D22 3.14142 0.00000 0.00014 0.00006 0.00020 -3.14156 D23 -1.04742 0.00000 0.00015 0.00011 0.00026 -1.04716 D24 1.04718 0.00000 0.00004 0.00010 0.00014 1.04732 D25 -1.04730 0.00000 0.00010 0.00004 0.00014 -1.04716 D26 1.04704 0.00000 0.00012 0.00009 0.00020 1.04724 D27 -3.14155 0.00000 0.00000 0.00007 0.00008 -3.14147 D28 1.04670 0.00000 0.00023 0.00000 0.00023 1.04692 D29 -1.04766 0.00000 0.00027 -0.00004 0.00023 -1.04743 D30 3.14097 0.00001 0.00031 -0.00001 0.00030 3.14127 D31 3.14114 0.00000 0.00018 0.00002 0.00020 3.14134 D32 1.04678 0.00000 0.00022 -0.00002 0.00020 1.04699 D33 -1.04777 0.00000 0.00026 0.00001 0.00027 -1.04750 D34 -1.04758 0.00000 0.00019 -0.00003 0.00017 -1.04742 D35 3.14124 0.00000 0.00023 -0.00006 0.00017 3.14141 D36 1.04669 0.00000 0.00027 -0.00003 0.00024 1.04692 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000875 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-1.600619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410349 0.929347 -1.483034 2 1 0 0.050263 1.961618 -1.490498 3 1 0 1.503605 0.933460 -1.490647 4 1 0 0.049830 0.419893 -2.380688 5 6 0 0.410146 0.929516 1.483108 6 1 0 0.049827 1.961700 1.490542 7 1 0 0.049738 0.419996 2.380764 8 1 0 1.503402 0.933829 1.490757 9 6 0 -2.011525 0.073074 -0.000137 10 1 0 -2.384038 -0.440929 -0.890272 11 1 0 -2.384235 -0.440761 0.889994 12 1 0 -2.384168 1.100901 -0.000290 13 6 0 0.410520 -1.639258 0.000100 14 1 0 1.503780 -1.647767 -0.000118 15 1 0 0.050489 -2.161944 0.890306 16 1 0 0.050109 -2.161935 -0.889946 17 15 0 -0.195166 0.073159 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093290 1.780256 0.000000 4 H 1.093298 1.780268 1.780277 0.000000 5 C 2.966141 3.168135 3.168420 3.913880 0.000000 6 H 3.168262 2.981040 3.472497 4.166964 1.093293 7 H 3.913874 4.166925 4.167157 4.761452 1.093294 8 H 3.168314 3.472153 2.981404 4.167144 1.093291 9 C 2.966086 3.168398 3.913825 3.168042 2.966142 10 H 3.168221 3.472509 4.166913 2.980950 3.913887 11 H 3.913842 4.167126 4.761432 4.166864 3.168281 12 H 3.168168 2.981276 4.167011 3.471947 3.168286 13 C 2.966045 3.913818 3.167971 3.168336 2.966127 14 H 3.167988 4.166725 2.980672 3.472218 3.168340 15 H 3.913862 4.761510 4.166774 4.167166 3.168263 16 H 3.168209 4.167055 3.472026 2.981299 3.913831 17 P 1.816389 2.418319 2.418293 2.418305 1.816365 6 7 8 9 10 6 H 0.000000 7 H 1.780265 0.000000 8 H 1.780281 1.780246 0.000000 9 C 3.168312 3.168257 3.913870 0.000000 10 H 4.167085 4.167030 4.761454 1.093300 0.000000 11 H 3.472337 2.981195 4.167029 1.093285 1.780267 12 H 2.981256 3.472312 4.167054 1.093294 1.780255 13 C 3.913874 3.168320 3.168158 2.966207 3.168329 14 H 4.167049 3.472533 2.981165 3.913907 4.167008 15 H 4.167099 2.981255 3.472075 3.168611 3.472646 16 H 4.761416 4.167003 4.166960 3.168180 2.981096 17 P 2.418294 2.418271 2.418277 1.816360 2.418292 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168432 3.913918 0.000000 14 H 4.167232 4.761441 1.093294 0.000000 15 H 2.981669 4.167358 1.093292 1.780249 0.000000 16 H 3.472270 4.166928 1.093283 1.780259 1.780251 17 P 2.418289 2.418261 1.816378 2.418265 2.418382 16 17 16 H 0.000000 17 P 2.418246 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171343 -1.032479 1.484497 2 1 0 0.659336 -0.841463 2.169176 3 1 0 -1.111667 -0.801793 1.992295 4 1 0 -0.167158 -2.089610 1.205647 5 6 0 -0.007834 1.752573 0.477153 6 1 0 0.823822 1.957505 1.156594 7 1 0 0.095031 2.381152 -0.411441 8 1 0 -0.947217 1.997644 0.979931 9 6 0 1.564996 -0.393496 -0.833797 10 1 0 1.577633 -1.447380 -1.124441 11 1 0 1.675869 0.224199 -1.729024 12 1 0 2.404655 -0.199522 -0.161013 13 6 0 -1.385845 -0.326627 -1.127815 14 1 0 -2.332134 -0.092370 -0.632889 15 1 0 -1.290358 0.291517 -2.024514 16 1 0 -1.388007 -1.380126 -1.420055 17 15 0 0.000024 0.000028 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091496 3.3090945 3.3089328 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6817841952 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.991932 -0.060823 0.049615 -0.099550 Ang= -14.57 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010442 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018139 -0.000008864 0.000015939 2 1 0.000000052 -0.000005603 0.000000728 3 1 0.000001630 0.000003176 -0.000006837 4 1 0.000002928 0.000000465 0.000007603 5 6 -0.000002492 -0.000003751 0.000004254 6 1 0.000002347 -0.000000150 0.000001152 7 1 -0.000000107 0.000002605 0.000001065 8 1 0.000000152 0.000002505 0.000001125 9 6 -0.000014376 -0.000006235 0.000004217 10 1 -0.000004082 -0.000000781 0.000006527 11 1 0.000000436 -0.000000750 0.000002447 12 1 -0.000004307 -0.000001215 0.000002654 13 6 -0.000002396 -0.000001963 0.000010513 14 1 0.000000385 -0.000001874 -0.000000143 15 1 -0.000003472 0.000003944 -0.000001870 16 1 0.000002034 -0.000006440 -0.000003650 17 15 0.000039408 0.000024931 -0.000045722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045722 RMS 0.000010587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023847 RMS 0.000005362 Search for a local minimum. Step number 80 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.49D-06 DEPred=-1.60D-08 R= 9.29D+01 TightC=F SS= 1.41D+00 RLast= 1.86D-03 DXNew= 8.4090D-02 5.5941D-03 Trust test= 9.29D+01 RLast= 1.86D-03 DXMaxT set to 5.00D-02 ITU= 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 ITU= -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 1 ITU= -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 -1 ITU= 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00305 0.01000 0.01724 0.02177 Eigenvalues --- 0.03269 0.04175 0.04660 0.05390 0.06092 Eigenvalues --- 0.06890 0.07344 0.07685 0.09698 0.09872 Eigenvalues --- 0.10272 0.11827 0.12637 0.14579 0.15489 Eigenvalues --- 0.16333 0.16651 0.18257 0.19416 0.21011 Eigenvalues --- 0.22291 0.23850 0.24320 0.25805 0.31934 Eigenvalues --- 0.33249 0.36804 0.37711 0.39087 0.40360 Eigenvalues --- 0.41811 0.43521 0.47035 0.49087 0.52218 Eigenvalues --- 0.57378 0.61119 0.67960 0.91301 1.40409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-7.66330296D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04537 0.28291 0.01600 0.49631 0.15941 Iteration 1 RMS(Cart)= 0.00014782 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 -0.00001 -0.00001 0.00001 0.00000 2.06603 R2 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R3 2.06603 -0.00001 0.00002 0.00000 0.00001 2.06605 R4 3.43248 -0.00002 0.00000 -0.00003 -0.00003 3.43244 R5 2.06602 0.00000 0.00002 -0.00003 -0.00001 2.06601 R6 2.06603 0.00000 0.00000 0.00004 0.00004 2.06607 R7 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R8 3.43243 0.00001 -0.00001 0.00007 0.00007 3.43250 R9 2.06604 0.00000 -0.00001 0.00002 0.00000 2.06604 R10 2.06601 0.00000 0.00000 0.00003 0.00003 2.06604 R11 2.06603 0.00000 0.00000 0.00003 0.00003 2.06605 R12 3.43242 0.00002 0.00000 0.00012 0.00012 3.43254 R13 2.06603 0.00000 0.00001 -0.00001 0.00001 2.06603 R14 2.06602 0.00000 0.00002 -0.00004 -0.00002 2.06601 R15 2.06601 0.00001 0.00000 -0.00002 -0.00002 2.06598 R16 3.43246 0.00000 0.00000 0.00002 0.00003 3.43248 A1 1.90260 0.00000 0.00001 0.00000 0.00000 1.90260 A2 1.90261 0.00000 -0.00002 0.00005 0.00003 1.90264 A3 1.91860 0.00000 0.00000 -0.00007 -0.00007 1.91853 A4 1.90263 0.00000 0.00000 0.00002 0.00001 1.90265 A5 1.91858 0.00001 0.00002 0.00004 0.00007 1.91864 A6 1.91858 0.00000 -0.00001 -0.00003 -0.00004 1.91854 A7 1.90262 0.00000 -0.00002 0.00001 -0.00001 1.90261 A8 1.90264 0.00000 0.00002 -0.00006 -0.00004 1.90260 A9 1.91860 0.00000 -0.00002 0.00006 0.00005 1.91865 A10 1.90259 0.00000 0.00002 0.00000 0.00001 1.90260 A11 1.91857 0.00000 0.00002 -0.00007 -0.00005 1.91852 A12 1.91858 0.00000 -0.00002 0.00006 0.00004 1.91862 A13 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A14 1.90259 0.00000 0.00002 0.00001 0.00003 1.90262 A15 1.91860 0.00001 -0.00006 0.00007 0.00001 1.91861 A16 1.90262 0.00000 0.00001 0.00001 0.00002 1.90263 A17 1.91861 0.00000 0.00004 -0.00006 -0.00002 1.91859 A18 1.91856 0.00000 -0.00001 0.00000 -0.00001 1.91855 A19 1.90259 0.00000 -0.00001 0.00006 0.00005 1.90264 A20 1.90262 0.00000 -0.00005 0.00005 0.00000 1.90262 A21 1.91855 0.00000 -0.00001 0.00003 0.00003 1.91857 A22 1.90261 0.00000 0.00001 -0.00003 -0.00002 1.90259 A23 1.91870 -0.00001 -0.00002 -0.00002 -0.00004 1.91867 A24 1.91853 0.00001 0.00007 -0.00009 -0.00002 1.91851 A25 1.91064 0.00000 -0.00004 0.00013 0.00009 1.91073 A26 1.91059 0.00000 -0.00002 0.00001 0.00000 1.91059 A27 1.91054 0.00001 0.00003 0.00001 0.00005 1.91059 A28 1.91067 0.00000 0.00003 -0.00007 -0.00004 1.91062 A29 1.91064 0.00000 -0.00003 0.00000 -0.00004 1.91060 A30 1.91072 -0.00001 0.00003 -0.00008 -0.00005 1.91066 D1 -1.04687 0.00000 -0.00032 0.00065 0.00033 -1.04653 D2 1.04755 0.00000 -0.00032 0.00065 0.00033 1.04788 D3 -3.14122 0.00000 -0.00027 0.00057 0.00029 -3.14093 D4 1.04751 0.00000 -0.00029 0.00063 0.00034 1.04785 D5 -3.14125 0.00000 -0.00029 0.00063 0.00034 -3.14092 D6 -1.04684 0.00000 -0.00025 0.00054 0.00030 -1.04654 D7 -3.14126 0.00000 -0.00028 0.00065 0.00037 -3.14090 D8 -1.04685 0.00000 -0.00029 0.00065 0.00037 -1.04648 D9 1.04757 0.00000 -0.00024 0.00057 0.00033 1.04790 D10 1.04715 0.00000 0.00006 0.00003 0.00009 1.04724 D11 -1.04723 -0.00001 0.00009 -0.00002 0.00007 -1.04716 D12 3.14144 0.00001 0.00006 0.00012 0.00018 -3.14156 D13 3.14154 0.00000 0.00005 0.00003 0.00008 -3.14156 D14 1.04717 -0.00001 0.00007 -0.00002 0.00006 1.04723 D15 -1.04735 0.00000 0.00005 0.00013 0.00017 -1.04718 D16 -1.04729 0.00000 0.00007 0.00003 0.00009 -1.04720 D17 3.14152 -0.00001 0.00009 -0.00002 0.00007 3.14159 D18 1.04700 0.00001 0.00006 0.00012 0.00018 1.04718 D19 1.04720 0.00000 -0.00003 0.00011 0.00009 1.04729 D20 -3.14158 0.00000 -0.00007 0.00023 0.00017 -3.14142 D21 -1.04711 0.00000 -0.00007 0.00014 0.00006 -1.04705 D22 -3.14156 0.00000 -0.00004 0.00008 0.00005 -3.14151 D23 -1.04716 0.00000 -0.00008 0.00020 0.00013 -1.04703 D24 1.04732 0.00000 -0.00008 0.00011 0.00002 1.04734 D25 -1.04716 0.00000 -0.00001 0.00005 0.00005 -1.04711 D26 1.04724 0.00000 -0.00005 0.00017 0.00013 1.04737 D27 -3.14147 -0.00001 -0.00005 0.00008 0.00002 -3.14145 D28 1.04692 0.00000 0.00003 0.00002 0.00005 1.04697 D29 -1.04743 0.00000 0.00008 -0.00015 -0.00007 -1.04750 D30 3.14127 0.00001 0.00005 -0.00001 0.00004 3.14130 D31 3.14134 0.00000 0.00000 0.00010 0.00010 3.14144 D32 1.04699 0.00000 0.00004 -0.00006 -0.00002 1.04697 D33 -1.04750 0.00001 0.00002 0.00007 0.00009 -1.04742 D34 -1.04742 0.00000 0.00005 -0.00001 0.00004 -1.04738 D35 3.14141 0.00000 0.00009 -0.00017 -0.00008 3.14133 D36 1.04692 0.00001 0.00007 -0.00004 0.00003 1.04695 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-8.145585D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410374 0.929357 -1.483100 2 1 0 0.050498 1.961701 -1.490355 3 1 0 1.503621 0.933242 -1.490958 4 1 0 0.049530 0.420048 -2.380716 5 6 0 0.410137 0.929525 1.483149 6 1 0 0.049732 1.961672 1.490706 7 1 0 0.049741 0.419861 2.380754 8 1 0 1.503390 0.933977 1.490839 9 6 0 -2.011519 0.073061 -0.000181 10 1 0 -2.384032 -0.441053 -0.890254 11 1 0 -2.384193 -0.440729 0.890008 12 1 0 -2.384185 1.100895 -0.000408 13 6 0 0.410552 -1.639247 0.000132 14 1 0 1.503814 -1.647811 -0.000051 15 1 0 0.050421 -2.161869 0.890325 16 1 0 0.050141 -2.161929 -0.889897 17 15 0 -0.195095 0.073199 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093282 1.780252 0.000000 4 H 1.093306 1.780291 1.780286 0.000000 5 C 2.966250 3.168036 3.168759 3.913957 0.000000 6 H 3.168480 2.981061 3.473008 4.167075 1.093286 7 H 3.913951 4.166864 4.167431 4.761470 1.093315 8 H 3.168441 3.471977 2.981797 4.167345 1.093290 9 C 2.966119 3.168516 3.913890 3.167849 2.966179 10 H 3.168311 3.472792 4.166939 2.980804 3.913938 11 H 3.913871 4.167195 4.761501 4.166723 3.168231 12 H 3.168180 2.981377 4.167119 3.471654 3.168366 13 C 2.966093 3.913824 3.167941 3.168513 2.966131 14 H 3.168097 4.166738 2.980710 3.472542 3.168387 15 H 3.913872 4.761456 4.166774 4.167254 3.168210 16 H 3.168234 4.167118 3.471881 2.981467 3.913826 17 P 1.816372 2.418250 2.418323 2.418261 1.816401 6 7 8 9 10 6 H 0.000000 7 H 1.780271 0.000000 8 H 1.780246 1.780270 0.000000 9 C 3.168336 3.168267 3.913937 0.000000 10 H 4.167165 4.167004 4.761550 1.093302 0.000000 11 H 3.472227 2.981103 4.167027 1.093299 1.780262 12 H 2.981327 3.472425 4.167124 1.093308 1.780290 13 C 3.913901 3.168197 3.168278 2.966214 3.168305 14 H 4.167143 3.472439 2.981339 3.913946 4.167022 15 H 4.167019 2.981058 3.472175 3.168519 3.472497 16 H 4.761445 4.166869 4.167070 3.168157 2.981042 17 P 2.418358 2.418280 2.418341 1.816424 2.418360 11 12 13 14 15 11 H 0.000000 12 H 1.780294 0.000000 13 C 3.168425 3.913941 0.000000 14 H 4.167235 4.761505 1.093296 0.000000 15 H 2.981555 4.167295 1.093284 1.780275 0.000000 16 H 3.472258 4.166912 1.093272 1.780255 1.780222 17 P 2.418341 2.418320 1.816393 2.418299 2.418362 16 17 16 H 0.000000 17 P 2.418237 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184421 -0.534034 1.269330 2 1 0 1.340375 0.268913 1.994763 3 1 0 0.800311 -1.415084 1.790363 4 1 0 2.141527 -0.784496 0.803998 5 6 0 -1.584383 0.413973 0.785962 6 1 0 -1.442069 1.221979 1.508560 7 1 0 -2.303222 0.736553 0.027971 8 1 0 -1.982997 -0.461832 1.304956 9 6 0 0.650673 1.462781 -0.858040 10 1 0 1.604823 1.221727 -1.334276 11 1 0 -0.056927 1.790820 -1.624196 12 1 0 0.804559 2.276022 -0.143700 13 6 0 -0.250701 -1.342726 -1.197277 14 1 0 -0.642225 -2.227553 -0.688270 15 1 0 -0.962971 -1.029197 -1.965158 16 1 0 0.698905 -1.597791 -1.675224 17 15 0 -0.000010 -0.000002 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090827 3.3090279 3.3088339 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6790578812 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.792072 -0.078652 -0.046616 -0.603542 Ang= -75.24 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010288 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004493 0.000003707 0.000000071 2 1 0.000001463 -0.000003319 -0.000006491 3 1 0.000005427 0.000000870 -0.000001090 4 1 0.000008621 0.000006335 0.000003062 5 6 -0.000007398 -0.000012347 0.000000864 6 1 -0.000001136 0.000004583 0.000000908 7 1 0.000006466 0.000007747 -0.000009382 8 1 -0.000001578 -0.000001998 -0.000002030 9 6 0.000018054 0.000009263 -0.000002776 10 1 0.000007210 0.000005374 0.000003523 11 1 -0.000001538 0.000005075 -0.000003737 12 1 0.000000730 -0.000012519 0.000000474 13 6 -0.000001716 0.000012291 0.000004359 14 1 -0.000003280 -0.000003170 0.000002825 15 1 -0.000000794 0.000000883 0.000002758 16 1 -0.000001697 -0.000008185 -0.000013219 17 15 -0.000024341 -0.000014590 0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024341 RMS 0.000007726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024456 RMS 0.000005273 Search for a local minimum. Step number 81 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 1.54D-07 DEPred=-8.15D-09 R=-1.89D+01 Trust test=-1.89D+01 RLast= 1.14D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 ITU= 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 1 ITU= 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 0 ITU= -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00158 0.00308 0.00812 0.01787 0.03306 Eigenvalues --- 0.04465 0.04821 0.05545 0.05575 0.06408 Eigenvalues --- 0.07148 0.07538 0.08707 0.09902 0.10145 Eigenvalues --- 0.11318 0.11941 0.12490 0.13582 0.14772 Eigenvalues --- 0.15590 0.16821 0.18289 0.18863 0.20272 Eigenvalues --- 0.21230 0.22220 0.24150 0.25395 0.30109 Eigenvalues --- 0.33935 0.35578 0.37533 0.38039 0.40571 Eigenvalues --- 0.41796 0.45537 0.46800 0.49531 0.51328 Eigenvalues --- 0.52347 0.61816 0.65785 0.93813 1.29684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-4.58671953D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.23654 0.02328 0.23961 0.02685 0.47372 Iteration 1 RMS(Cart)= 0.00028557 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 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 -0.00001 0.00000 0.00000 2.06603 R2 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R3 2.06605 -0.00001 0.00000 -0.00004 -0.00004 2.06601 R4 3.43244 0.00001 0.00002 -0.00001 0.00001 3.43245 R5 2.06601 0.00000 0.00003 -0.00001 0.00002 2.06603 R6 2.06607 -0.00001 -0.00003 -0.00001 -0.00005 2.06602 R7 2.06602 0.00000 0.00000 0.00003 0.00003 2.06604 R8 3.43250 -0.00001 -0.00006 0.00000 -0.00006 3.43244 R9 2.06604 -0.00001 -0.00001 0.00000 -0.00002 2.06602 R10 2.06604 0.00000 -0.00002 0.00002 0.00000 2.06603 R11 2.06605 -0.00001 -0.00002 -0.00002 -0.00004 2.06601 R12 3.43254 -0.00002 -0.00009 -0.00005 -0.00015 3.43240 R13 2.06603 0.00000 0.00000 -0.00001 0.00000 2.06603 R14 2.06601 0.00000 0.00003 -0.00004 -0.00001 2.06600 R15 2.06598 0.00002 0.00001 0.00002 0.00003 2.06602 R16 3.43248 0.00000 -0.00002 -0.00001 -0.00002 3.43246 A1 1.90260 0.00000 0.00000 -0.00003 -0.00003 1.90257 A2 1.90264 -0.00001 -0.00004 0.00000 -0.00004 1.90260 A3 1.91853 0.00001 0.00005 0.00004 0.00010 1.91863 A4 1.90265 0.00000 -0.00001 -0.00003 -0.00004 1.90261 A5 1.91864 0.00000 -0.00003 0.00001 -0.00002 1.91862 A6 1.91854 0.00001 0.00002 0.00001 0.00003 1.91857 A7 1.90261 0.00000 0.00000 0.00001 0.00000 1.90261 A8 1.90260 0.00000 0.00005 -0.00004 0.00002 1.90262 A9 1.91865 0.00000 -0.00005 -0.00001 -0.00007 1.91858 A10 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A11 1.91852 0.00001 0.00005 0.00008 0.00013 1.91865 A12 1.91862 -0.00001 -0.00005 -0.00002 -0.00007 1.91855 A13 1.90259 0.00000 0.00003 0.00000 0.00003 1.90262 A14 1.90262 0.00000 -0.00001 -0.00006 -0.00007 1.90255 A15 1.91861 -0.00001 -0.00006 0.00006 0.00000 1.91861 A16 1.90263 0.00000 0.00000 -0.00003 -0.00004 1.90260 A17 1.91859 0.00000 0.00005 -0.00003 0.00002 1.91861 A18 1.91855 0.00001 0.00000 0.00006 0.00006 1.91861 A19 1.90264 0.00000 -0.00005 0.00000 -0.00005 1.90259 A20 1.90262 0.00000 -0.00004 0.00004 -0.00001 1.90262 A21 1.91857 0.00000 -0.00002 0.00001 -0.00002 1.91855 A22 1.90259 0.00000 0.00003 -0.00002 0.00001 1.90260 A23 1.91867 0.00000 0.00002 -0.00005 -0.00003 1.91864 A24 1.91851 0.00000 0.00006 0.00002 0.00009 1.91860 A25 1.91073 -0.00001 -0.00009 -0.00002 -0.00011 1.91062 A26 1.91059 0.00000 -0.00001 0.00005 0.00004 1.91063 A27 1.91059 0.00000 -0.00001 -0.00001 -0.00003 1.91056 A28 1.91062 0.00000 0.00005 0.00000 0.00005 1.91068 A29 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A30 1.91066 0.00000 0.00007 -0.00005 0.00001 1.91068 D1 -1.04653 0.00000 -0.00046 -0.00020 -0.00066 -1.04720 D2 1.04788 0.00000 -0.00047 -0.00018 -0.00064 1.04724 D3 -3.14093 0.00000 -0.00040 -0.00022 -0.00062 -3.14154 D4 1.04785 0.00000 -0.00044 -0.00021 -0.00066 1.04719 D5 -3.14092 0.00000 -0.00045 -0.00018 -0.00064 -3.14155 D6 -1.04654 0.00000 -0.00038 -0.00022 -0.00061 -1.04715 D7 -3.14090 0.00000 -0.00046 -0.00023 -0.00070 -3.14159 D8 -1.04648 0.00000 -0.00047 -0.00021 -0.00068 -1.04715 D9 1.04790 0.00000 -0.00040 -0.00025 -0.00065 1.04725 D10 1.04724 0.00000 -0.00002 -0.00030 -0.00032 1.04692 D11 -1.04716 0.00000 0.00002 -0.00036 -0.00033 -1.04749 D12 -3.14156 0.00000 -0.00009 -0.00031 -0.00040 3.14122 D13 -3.14156 0.00000 -0.00002 -0.00025 -0.00027 3.14135 D14 1.04723 0.00000 0.00002 -0.00031 -0.00029 1.04694 D15 -1.04718 0.00000 -0.00009 -0.00026 -0.00036 -1.04754 D16 -1.04720 0.00000 -0.00002 -0.00023 -0.00025 -1.04745 D17 3.14159 0.00000 0.00003 -0.00029 -0.00026 3.14132 D18 1.04718 0.00000 -0.00009 -0.00024 -0.00033 1.04685 D19 1.04729 0.00000 -0.00009 -0.00009 -0.00018 1.04710 D20 -3.14142 0.00000 -0.00018 -0.00008 -0.00026 3.14151 D21 -1.04705 0.00000 -0.00011 -0.00008 -0.00019 -1.04723 D22 -3.14151 0.00000 -0.00006 -0.00007 -0.00014 3.14153 D23 -1.04703 0.00000 -0.00016 -0.00006 -0.00022 -1.04725 D24 1.04734 0.00000 -0.00008 -0.00006 -0.00014 1.04720 D25 -1.04711 0.00000 -0.00003 -0.00010 -0.00013 -1.04725 D26 1.04737 0.00000 -0.00013 -0.00008 -0.00021 1.04716 D27 -3.14145 0.00000 -0.00005 -0.00008 -0.00013 -3.14158 D28 1.04697 0.00000 -0.00002 0.00009 0.00007 1.04704 D29 -1.04750 0.00000 0.00010 0.00010 0.00020 -1.04730 D30 3.14130 0.00000 0.00000 0.00011 0.00011 3.14141 D31 3.14144 0.00000 -0.00008 0.00006 -0.00002 3.14142 D32 1.04697 0.00000 0.00004 0.00007 0.00011 1.04708 D33 -1.04742 0.00000 -0.00006 0.00008 0.00002 -1.04739 D34 -1.04738 0.00000 0.00001 0.00002 0.00003 -1.04735 D35 3.14133 0.00000 0.00013 0.00004 0.00017 3.14150 D36 1.04695 0.00000 0.00002 0.00005 0.00007 1.04703 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001054 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-7.865392D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410346 0.929380 -1.483021 2 1 0 0.050017 1.961562 -1.490653 3 1 0 1.503598 0.933783 -1.490516 4 1 0 0.050088 0.419760 -2.380670 5 6 0 0.410184 0.929500 1.483089 6 1 0 0.050059 1.961757 1.490406 7 1 0 0.049663 0.420156 2.380796 8 1 0 1.503452 0.933636 1.490772 9 6 0 -2.011518 0.073051 -0.000106 10 1 0 -2.384055 -0.440847 -0.890282 11 1 0 -2.384197 -0.440897 0.889989 12 1 0 -2.384228 1.100845 -0.000138 13 6 0 0.410474 -1.639266 0.000072 14 1 0 1.503736 -1.647807 -0.000023 15 1 0 0.050333 -2.161907 0.890242 16 1 0 0.050148 -2.161974 -0.889998 17 15 0 -0.195172 0.073168 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093295 0.000000 3 H 1.093286 1.780232 0.000000 4 H 1.093285 1.780248 1.780248 0.000000 5 C 2.966110 3.168282 3.168265 3.913839 0.000000 6 H 3.168103 2.981059 3.472089 4.166891 1.093297 7 H 3.913883 4.167019 4.167109 4.761466 1.093291 8 H 3.168334 3.472463 2.981288 4.167061 1.093303 9 C 2.966103 3.168301 3.913851 3.168204 2.966144 10 H 3.168208 3.472279 4.166982 2.981100 3.913887 11 H 3.913861 4.167092 4.761459 4.166975 3.168330 12 H 3.168278 2.981277 4.167053 3.472277 3.168289 13 C 2.966060 3.913841 3.168178 3.168186 2.966126 14 H 3.168071 4.166871 2.980969 3.472089 3.168279 15 H 3.913827 4.761476 4.166927 4.166998 3.168242 16 H 3.168263 4.167053 3.472298 2.981184 3.913870 17 P 1.816377 2.418329 2.418313 2.418277 1.816368 6 7 8 9 10 6 H 0.000000 7 H 1.780261 0.000000 8 H 1.780276 1.780255 0.000000 9 C 3.168428 3.168224 3.913865 0.000000 10 H 4.167145 4.167045 4.761442 1.093293 0.000000 11 H 3.472586 2.981206 4.167024 1.093298 1.780271 12 H 2.981383 3.472176 4.167112 1.093285 1.780217 13 C 3.913868 3.168478 3.168061 2.966156 3.168333 14 H 4.166954 3.472621 2.980992 3.913869 4.167041 15 H 4.167110 2.981409 3.471970 3.168437 3.472544 16 H 4.761458 4.167192 4.166888 3.168235 2.981212 17 P 2.418284 2.418334 2.418265 1.816347 2.418284 11 12 13 14 15 11 H 0.000000 12 H 1.780252 0.000000 13 C 3.168316 3.913895 0.000000 14 H 4.167106 4.761444 1.093295 0.000000 15 H 2.981411 4.167184 1.093278 1.780239 0.000000 16 H 3.472246 4.167017 1.093290 1.780265 1.780240 17 P 2.418284 2.418282 1.816380 2.418272 2.418324 16 17 16 H 0.000000 17 P 2.418307 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213669 -0.727386 1.650563 2 1 0 0.414949 -0.201202 2.373933 3 1 0 -1.258712 -0.645918 1.961244 4 1 0 0.071241 -1.782739 1.632388 5 6 0 -0.476472 1.752212 0.044221 6 1 0 0.150645 2.290950 0.759612 7 1 0 -0.350421 2.197833 -0.946141 8 1 0 -1.522950 1.846225 0.346475 9 6 0 1.739372 -0.141957 -0.503657 10 1 0 2.034205 -1.194345 -0.532680 11 1 0 1.876478 0.293851 -1.496922 12 1 0 2.377969 0.387231 0.208681 13 6 0 -1.049267 -0.882890 -1.191109 14 1 0 -2.098523 -0.802265 -0.894705 15 1 0 -0.926556 -0.450763 -2.187837 16 1 0 -0.768550 -1.939021 -1.223796 17 15 0 0.000030 0.000019 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091181 3.3090849 3.3089992 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6821147509 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.838635 0.110686 0.185521 0.500023 Ang= 66.01 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010689 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000739 0.000007665 -0.000004757 2 1 -0.000002984 -0.000003768 0.000001630 3 1 0.000003318 -0.000004643 0.000006588 4 1 0.000003288 0.000000568 -0.000009695 5 6 0.000004040 0.000002575 -0.000003605 6 1 0.000002694 -0.000002374 0.000001309 7 1 -0.000004363 -0.000003863 -0.000005669 8 1 -0.000004893 0.000006442 0.000002544 9 6 -0.000013251 -0.000004156 -0.000001012 10 1 0.000009696 -0.000000882 0.000000237 11 1 -0.000007281 -0.000000560 -0.000004891 12 1 -0.000000056 0.000006441 0.000003133 13 6 0.000001654 0.000003748 -0.000002140 14 1 -0.000002168 -0.000002426 -0.000001271 15 1 -0.000003870 -0.000001929 0.000007367 16 1 0.000000555 0.000000393 -0.000001257 17 15 0.000014360 -0.000003233 0.000011490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014360 RMS 0.000005148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013306 RMS 0.000004290 Search for a local minimum. Step number 82 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -4.01D-07 DEPred=-7.87D-09 R= 5.10D+01 Trust test= 5.10D+01 RLast= 2.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 -1 ITU= 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 -1 ITU= 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 1 ITU= 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00110 0.00279 0.00802 0.01371 0.02306 Eigenvalues --- 0.03362 0.03629 0.05024 0.05671 0.06024 Eigenvalues --- 0.06502 0.07197 0.08402 0.08876 0.09853 Eigenvalues --- 0.10105 0.11149 0.12406 0.13388 0.15538 Eigenvalues --- 0.16341 0.18370 0.19303 0.20192 0.20679 Eigenvalues --- 0.21721 0.23385 0.24598 0.28735 0.30208 Eigenvalues --- 0.33771 0.37270 0.37756 0.38474 0.42086 Eigenvalues --- 0.42477 0.45883 0.47714 0.51128 0.52823 Eigenvalues --- 0.60211 0.64369 0.89379 1.11444 1.28426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.94433057D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.77392 0.05771 0.08160 0.05048 0.03629 Iteration 1 RMS(Cart)= 0.00019242 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 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 -0.00001 -0.00001 -0.00002 2.06600 R2 2.06601 0.00000 0.00000 -0.00001 -0.00001 2.06600 R3 2.06601 0.00001 0.00000 -0.00003 -0.00003 2.06598 R4 3.43245 0.00001 0.00001 -0.00005 -0.00004 3.43242 R5 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R6 2.06602 0.00000 0.00001 0.00006 0.00007 2.06609 R7 2.06604 0.00000 -0.00001 0.00004 0.00004 2.06608 R8 3.43244 0.00000 0.00000 0.00002 0.00002 3.43246 R9 2.06602 0.00000 0.00000 -0.00002 -0.00001 2.06601 R10 2.06603 0.00000 0.00000 0.00004 0.00003 2.06607 R11 2.06601 0.00001 0.00001 0.00001 0.00002 2.06603 R12 3.43240 0.00001 0.00000 0.00001 0.00001 3.43241 R13 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R14 2.06600 0.00001 0.00000 -0.00007 -0.00006 2.06593 R15 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R16 3.43246 0.00000 0.00000 -0.00004 -0.00003 3.43243 A1 1.90257 0.00001 0.00001 0.00000 0.00001 1.90258 A2 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90257 A3 1.91863 -0.00001 -0.00001 -0.00008 -0.00009 1.91854 A4 1.90261 0.00000 0.00001 0.00007 0.00008 1.90269 A5 1.91862 -0.00001 -0.00001 0.00001 0.00000 1.91862 A6 1.91857 0.00001 0.00000 0.00003 0.00003 1.91860 A7 1.90261 0.00000 0.00001 0.00000 0.00000 1.90261 A8 1.90262 -0.00001 0.00000 0.00002 0.00002 1.90263 A9 1.91858 0.00000 0.00001 -0.00006 -0.00006 1.91853 A10 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90258 A11 1.91865 -0.00001 -0.00002 -0.00001 -0.00004 1.91862 A12 1.91855 0.00001 0.00000 0.00008 0.00008 1.91863 A13 1.90262 0.00000 0.00001 -0.00004 -0.00002 1.90260 A14 1.90255 0.00001 0.00000 -0.00003 -0.00003 1.90252 A15 1.91861 -0.00001 -0.00001 -0.00004 -0.00005 1.91856 A16 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A17 1.91861 0.00001 0.00000 0.00005 0.00005 1.91866 A18 1.91861 0.00000 -0.00001 0.00005 0.00004 1.91866 A19 1.90259 0.00000 0.00000 0.00006 0.00006 1.90265 A20 1.90262 0.00000 -0.00002 -0.00009 -0.00011 1.90251 A21 1.91855 0.00000 0.00000 0.00005 0.00006 1.91861 A22 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A23 1.91864 0.00000 0.00002 -0.00012 -0.00010 1.91853 A24 1.91860 0.00000 -0.00001 0.00009 0.00008 1.91868 A25 1.91062 0.00000 0.00000 0.00002 0.00003 1.91065 A26 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91062 A27 1.91056 0.00000 0.00001 -0.00002 -0.00001 1.91055 A28 1.91068 0.00000 -0.00001 0.00001 0.00000 1.91067 A29 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91061 A30 1.91068 0.00000 0.00001 0.00000 0.00001 1.91069 D1 -1.04720 0.00000 0.00011 -0.00063 -0.00051 -1.04771 D2 1.04724 0.00000 0.00009 -0.00059 -0.00050 1.04674 D3 -3.14154 0.00000 0.00010 -0.00059 -0.00049 3.14115 D4 1.04719 0.00000 0.00011 -0.00067 -0.00056 1.04663 D5 -3.14155 0.00000 0.00009 -0.00064 -0.00055 3.14108 D6 -1.04715 0.00000 0.00010 -0.00064 -0.00054 -1.04769 D7 -3.14159 0.00000 0.00012 -0.00056 -0.00044 3.14115 D8 -1.04715 0.00000 0.00010 -0.00053 -0.00043 -1.04759 D9 1.04725 0.00000 0.00011 -0.00053 -0.00043 1.04682 D10 1.04692 0.00000 0.00005 0.00016 0.00021 1.04713 D11 -1.04749 0.00000 0.00007 0.00012 0.00020 -1.04729 D12 3.14122 0.00000 0.00006 0.00013 0.00019 3.14141 D13 3.14135 0.00000 0.00005 0.00011 0.00015 3.14150 D14 1.04694 0.00000 0.00007 0.00007 0.00015 1.04708 D15 -1.04754 0.00000 0.00006 0.00008 0.00014 -1.04740 D16 -1.04745 0.00000 0.00004 0.00013 0.00017 -1.04728 D17 3.14132 0.00000 0.00007 0.00009 0.00016 3.14148 D18 1.04685 0.00000 0.00006 0.00010 0.00016 1.04700 D19 1.04710 0.00000 0.00002 -0.00008 -0.00006 1.04705 D20 3.14151 0.00000 0.00000 -0.00003 -0.00003 3.14148 D21 -1.04723 0.00000 0.00001 -0.00006 -0.00005 -1.04728 D22 3.14153 0.00000 0.00003 -0.00012 -0.00009 3.14144 D23 -1.04725 0.00000 0.00001 -0.00007 -0.00006 -1.04731 D24 1.04720 0.00000 0.00002 -0.00010 -0.00008 1.04712 D25 -1.04725 0.00000 0.00003 -0.00005 -0.00002 -1.04726 D26 1.04716 0.00000 0.00002 -0.00001 0.00001 1.04717 D27 -3.14158 0.00000 0.00003 -0.00003 -0.00001 -3.14159 D28 1.04704 0.00000 -0.00002 -0.00002 -0.00004 1.04700 D29 -1.04730 0.00000 -0.00003 -0.00002 -0.00005 -1.04735 D30 3.14141 0.00000 -0.00003 -0.00001 -0.00004 3.14137 D31 3.14142 0.00000 -0.00001 0.00001 0.00000 3.14142 D32 1.04708 0.00000 -0.00002 0.00001 -0.00001 1.04707 D33 -1.04739 0.00000 -0.00002 0.00001 0.00000 -1.04740 D34 -1.04735 0.00000 0.00001 0.00001 0.00001 -1.04734 D35 3.14150 0.00000 0.00000 0.00001 0.00000 3.14150 D36 1.04703 0.00000 0.00000 0.00001 0.00001 1.04703 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000780 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-3.633434D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410353 0.929331 -1.483040 2 1 0 0.049604 1.961351 -1.490853 3 1 0 1.503601 0.934177 -1.490276 4 1 0 0.050439 0.419485 -2.380677 5 6 0 0.410258 0.929465 1.483091 6 1 0 0.049985 1.961663 1.490477 7 1 0 0.049821 0.419992 2.380805 8 1 0 1.503544 0.933742 1.490752 9 6 0 -2.011513 0.073132 -0.000087 10 1 0 -2.384029 -0.440719 -0.890292 11 1 0 -2.384256 -0.440865 0.889973 12 1 0 -2.384225 1.100936 -0.000110 13 6 0 0.410434 -1.639260 0.000056 14 1 0 1.503694 -1.647891 -0.000102 15 1 0 0.050255 -2.161778 0.890241 16 1 0 0.050123 -2.162032 -0.889987 17 15 0 -0.195159 0.073173 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093282 1.780223 0.000000 4 H 1.093267 1.780207 1.780281 0.000000 5 C 2.966131 3.168470 3.168018 3.913854 0.000000 6 H 3.168182 2.981330 3.471832 4.167031 1.093291 7 H 3.913912 4.167196 4.166909 4.761482 1.093329 8 H 3.168364 3.472735 2.981029 4.167006 1.093322 9 C 2.966086 3.167958 3.913834 3.168409 2.966159 10 H 3.168117 3.471770 4.167012 2.981247 3.913872 11 H 3.913882 4.166851 4.761487 4.167144 3.168423 12 H 3.168312 2.980965 4.166965 3.472616 3.168347 13 C 2.966014 3.913746 3.168389 3.167952 2.966098 14 H 3.168055 4.166934 2.981224 3.471761 3.168317 15 H 3.913706 4.761282 4.167016 4.166752 3.168100 16 H 3.168281 4.166932 3.472673 2.981004 3.913892 17 P 1.816356 2.418234 2.418290 2.418267 1.816380 6 7 8 9 10 6 H 0.000000 7 H 1.780290 0.000000 8 H 1.780297 1.780293 0.000000 9 C 3.168297 3.168290 3.913934 0.000000 10 H 4.167004 4.167077 4.761486 1.093287 0.000000 11 H 3.472503 2.981340 4.167190 1.093315 1.780265 12 H 2.981288 3.472322 4.167179 1.093295 1.780203 13 C 3.913812 3.168363 3.168186 2.966162 3.168319 14 H 4.167011 3.472551 2.981187 3.913899 4.167025 15 H 4.166900 2.981161 3.472018 3.168343 3.472475 16 H 4.761456 4.167125 4.167033 3.168316 2.981278 17 P 2.418248 2.418345 2.418352 1.816354 2.418245 11 12 13 14 15 11 H 0.000000 12 H 1.780280 0.000000 13 C 3.168342 3.913923 0.000000 14 H 4.167169 4.761509 1.093294 0.000000 15 H 2.981340 4.167100 1.093245 1.780246 0.000000 16 H 3.472301 4.167120 1.093294 1.780197 1.780228 17 P 2.418342 2.418327 1.816362 2.418298 2.418204 16 17 16 H 0.000000 17 P 2.418353 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050581 -1.018729 1.502895 2 1 0 0.592266 -0.491187 2.292542 3 1 0 -0.966257 -1.226824 1.846409 4 1 0 0.556924 -1.965047 1.294733 5 6 0 -0.843863 1.567812 0.359343 6 1 0 -0.307171 2.108599 1.143432 7 1 0 -0.878421 2.187303 -0.540881 8 1 0 -1.865343 1.372442 0.696629 9 6 0 1.694663 0.338800 -0.559089 10 1 0 2.209734 -0.600499 -0.777479 11 1 0 1.673004 0.951865 -1.464085 12 1 0 2.244331 0.873458 0.220206 13 6 0 -0.901427 -0.887915 -1.303135 14 1 0 -1.923060 -1.095941 -0.974069 15 1 0 -0.936519 -0.280941 -2.211724 16 1 0 -0.399544 -1.833388 -1.525590 17 15 0 0.000022 0.000024 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091674 3.3091194 3.3089630 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6826468172 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.989784 -0.085640 -0.020896 -0.112054 Ang= -16.39 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011122 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005756 0.000016779 0.000026280 2 1 0.000000702 0.000008350 -0.000003211 3 1 0.000002385 -0.000007583 -0.000006614 4 1 0.000002814 -0.000004710 -0.000015665 5 6 0.000000912 -0.000016542 0.000021140 6 1 0.000003896 0.000002865 0.000006889 7 1 0.000005306 0.000010276 -0.000023937 8 1 -0.000018703 0.000002375 0.000005945 9 6 -0.000017721 -0.000006727 0.000008085 10 1 -0.000002826 -0.000007383 0.000000205 11 1 0.000004605 0.000006676 -0.000014099 12 1 0.000006350 -0.000001929 0.000004565 13 6 0.000007315 0.000004320 -0.000023495 14 1 -0.000001752 0.000007097 0.000008542 15 1 -0.000006266 -0.000023097 0.000022973 16 1 -0.000007123 0.000004404 0.000001089 17 15 0.000025862 0.000004829 -0.000018692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026280 RMS 0.000011831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032470 RMS 0.000007394 Search for a local minimum. Step number 83 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -4.33D-07 DEPred=-3.63D-09 R= 1.19D+02 Trust test= 1.19D+02 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 1 ITU= -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 1 ITU= -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 -1 ITU= 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00349 0.00750 0.01975 0.02526 Eigenvalues --- 0.04289 0.04983 0.05537 0.06059 0.06654 Eigenvalues --- 0.06907 0.07487 0.08113 0.09158 0.10013 Eigenvalues --- 0.11491 0.11787 0.12234 0.14450 0.14691 Eigenvalues --- 0.15024 0.16445 0.18101 0.19189 0.19967 Eigenvalues --- 0.21346 0.23072 0.23902 0.26128 0.32171 Eigenvalues --- 0.33793 0.36404 0.37910 0.38561 0.40860 Eigenvalues --- 0.41726 0.44648 0.45780 0.49877 0.51183 Eigenvalues --- 0.53011 0.63590 0.72550 0.92826 1.31946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.21244 0.31910 0.21786 0.26112 -0.01052 Iteration 1 RMS(Cart)= 0.00019138 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00002 0.00000 0.00002 2.06603 R2 2.06600 0.00000 0.00001 0.00001 0.00001 2.06602 R3 2.06598 0.00002 0.00004 0.00000 0.00004 2.06602 R4 3.43242 0.00001 0.00003 0.00000 0.00003 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06609 -0.00003 -0.00005 -0.00002 -0.00007 2.06602 R7 2.06608 -0.00002 -0.00004 -0.00001 -0.00005 2.06603 R8 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R9 2.06601 0.00000 0.00002 0.00000 0.00002 2.06603 R10 2.06607 -0.00002 -0.00003 -0.00002 -0.00005 2.06602 R11 2.06603 0.00000 0.00000 -0.00001 -0.00002 2.06601 R12 3.43241 0.00001 0.00003 0.00001 0.00004 3.43245 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06593 0.00003 0.00006 0.00001 0.00007 2.06601 R15 2.06603 0.00000 -0.00002 0.00001 0.00000 2.06602 R16 3.43243 0.00000 0.00003 0.00000 0.00003 3.43246 A1 1.90258 0.00000 0.00001 0.00001 0.00002 1.90260 A2 1.90257 0.00000 0.00003 0.00000 0.00003 1.90260 A3 1.91854 0.00001 0.00004 0.00000 0.00004 1.91858 A4 1.90269 -0.00001 -0.00005 -0.00003 -0.00008 1.90260 A5 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A6 1.91860 0.00000 -0.00003 0.00003 0.00000 1.91860 A7 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A8 1.90263 -0.00001 -0.00001 -0.00001 -0.00003 1.90261 A9 1.91853 0.00001 0.00006 0.00001 0.00007 1.91860 A10 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A11 1.91862 -0.00001 -0.00002 0.00000 -0.00002 1.91859 A12 1.91863 0.00001 -0.00004 0.00002 -0.00002 1.91861 A13 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A14 1.90252 0.00001 0.00005 0.00003 0.00008 1.90260 A15 1.91856 0.00001 0.00004 -0.00002 0.00002 1.91857 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.91866 0.00000 -0.00004 0.00001 -0.00003 1.91862 A18 1.91866 -0.00001 -0.00006 -0.00001 -0.00007 1.91859 A19 1.90265 0.00000 -0.00003 0.00000 -0.00004 1.90261 A20 1.90251 0.00001 0.00009 0.00001 0.00010 1.90260 A21 1.91861 -0.00001 -0.00004 0.00001 -0.00003 1.91858 A22 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A23 1.91853 0.00001 0.00010 -0.00001 0.00009 1.91863 A24 1.91868 -0.00001 -0.00010 0.00000 -0.00010 1.91858 A25 1.91065 0.00000 0.00001 -0.00002 -0.00001 1.91064 A26 1.91062 0.00000 -0.00001 0.00001 -0.00001 1.91062 A27 1.91055 0.00000 0.00001 0.00004 0.00005 1.91060 A28 1.91067 0.00000 -0.00001 -0.00001 -0.00003 1.91065 A29 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A30 1.91069 0.00000 0.00000 -0.00002 -0.00003 1.91066 D1 -1.04771 0.00000 0.00063 -0.00008 0.00055 -1.04716 D2 1.04674 0.00000 0.00061 -0.00010 0.00050 1.04725 D3 3.14115 0.00000 0.00060 -0.00010 0.00050 -3.14154 D4 1.04663 0.00001 0.00066 -0.00007 0.00059 1.04723 D5 3.14108 0.00001 0.00064 -0.00009 0.00055 -3.14155 D6 -1.04769 0.00000 0.00064 -0.00009 0.00054 -1.04715 D7 3.14115 0.00000 0.00058 -0.00009 0.00049 -3.14155 D8 -1.04759 0.00000 0.00056 -0.00012 0.00044 -1.04714 D9 1.04682 0.00000 0.00056 -0.00012 0.00044 1.04726 D10 1.04713 0.00000 -0.00003 0.00000 -0.00003 1.04710 D11 -1.04729 0.00000 -0.00001 0.00002 0.00000 -1.04729 D12 3.14141 0.00000 -0.00001 0.00005 0.00004 3.14145 D13 3.14150 0.00000 -0.00001 -0.00001 -0.00001 3.14149 D14 1.04708 0.00000 0.00001 0.00000 0.00002 1.04710 D15 -1.04740 0.00000 0.00002 0.00004 0.00005 -1.04734 D16 -1.04728 0.00000 -0.00003 0.00000 -0.00003 -1.04731 D17 3.14148 0.00000 -0.00001 0.00002 0.00000 3.14149 D18 1.04700 0.00000 -0.00001 0.00005 0.00004 1.04704 D19 1.04705 0.00000 0.00011 0.00001 0.00012 1.04717 D20 3.14148 0.00000 0.00011 -0.00002 0.00009 3.14156 D21 -1.04728 0.00000 0.00011 -0.00003 0.00008 -1.04720 D22 3.14144 0.00000 0.00012 -0.00001 0.00011 3.14156 D23 -1.04731 0.00000 0.00012 -0.00004 0.00008 -1.04723 D24 1.04712 0.00000 0.00012 -0.00005 0.00007 1.04719 D25 -1.04726 0.00000 0.00007 -0.00001 0.00006 -1.04721 D26 1.04717 0.00000 0.00006 -0.00004 0.00002 1.04719 D27 -3.14159 -0.00001 0.00006 -0.00005 0.00001 -3.14157 D28 1.04700 0.00000 -0.00001 0.00005 0.00004 1.04704 D29 -1.04735 0.00000 -0.00004 0.00004 0.00001 -1.04734 D30 3.14137 0.00000 -0.00002 0.00007 0.00004 3.14141 D31 3.14142 0.00000 -0.00001 0.00004 0.00003 3.14145 D32 1.04707 0.00000 -0.00004 0.00003 0.00000 1.04707 D33 -1.04740 0.00000 -0.00003 0.00006 0.00003 -1.04736 D34 -1.04734 0.00000 -0.00003 0.00003 0.00000 -1.04734 D35 3.14150 0.00000 -0.00006 0.00003 -0.00003 3.14147 D36 1.04703 0.00000 -0.00004 0.00005 0.00001 1.04704 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000773 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-9.834810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410355 0.929379 -1.483047 2 1 0 0.050011 1.961554 -1.490619 3 1 0 1.503610 0.933768 -1.490555 4 1 0 0.050082 0.419791 -2.380714 5 6 0 0.410196 0.929507 1.483084 6 1 0 0.049911 1.961703 1.490513 7 1 0 0.049767 0.420023 2.380750 8 1 0 1.503455 0.933822 1.490755 9 6 0 -2.011512 0.073069 -0.000109 10 1 0 -2.384025 -0.440885 -0.890267 11 1 0 -2.384202 -0.440848 0.889988 12 1 0 -2.384181 1.100879 -0.000174 13 6 0 0.410466 -1.639281 0.000093 14 1 0 1.503725 -1.647872 -0.000014 15 1 0 0.050289 -2.161891 0.890272 16 1 0 0.050118 -2.161983 -0.889976 17 15 0 -0.195138 0.073165 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093290 1.780252 0.000000 4 H 1.093289 1.780253 1.780253 0.000000 5 C 2.966131 3.168243 3.168296 3.913876 0.000000 6 H 3.168228 2.981132 3.472270 4.167000 1.093293 7 H 3.913872 4.166991 4.167085 4.761464 1.093292 8 H 3.168341 3.472365 2.981309 4.167108 1.093294 9 C 2.966110 3.168259 3.913861 3.168227 2.966145 10 H 3.168212 3.472270 4.166980 2.981119 3.913878 11 H 3.913869 4.167039 4.761475 4.167005 3.168327 12 H 3.168241 2.981186 4.167023 3.472245 3.168275 13 C 2.966094 3.913842 3.168213 3.168263 2.966131 14 H 3.168133 4.166910 2.981036 3.472181 3.168322 15 H 3.913852 4.761453 4.166963 4.167065 3.168233 16 H 3.168284 4.167053 3.472321 2.981251 3.913870 17 P 1.816372 2.418286 2.418303 2.418299 1.816379 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.780261 1.780249 0.000000 9 C 3.168337 3.168239 3.913893 0.000000 10 H 4.167084 4.167021 4.761468 1.093296 0.000000 11 H 3.472433 2.981221 4.167075 1.093290 1.780255 12 H 2.981270 3.472243 4.167072 1.093287 1.780254 13 C 3.913877 3.168338 3.168210 2.966162 3.168291 14 H 4.167046 3.472495 2.981196 3.913889 4.167010 15 H 4.167052 2.981242 3.472133 3.168414 3.472473 16 H 4.761462 4.167062 4.167022 3.168223 2.981146 17 P 2.418304 2.418299 2.418313 1.816374 2.418281 11 12 13 14 15 11 H 0.000000 12 H 1.780257 0.000000 13 C 3.168331 3.913889 0.000000 14 H 4.167132 4.761454 1.093294 0.000000 15 H 2.981399 4.167159 1.093283 1.780253 0.000000 16 H 3.472246 4.166993 1.093293 1.780258 1.780247 17 P 2.418318 2.418286 1.816377 2.418285 2.418318 16 17 16 H 0.000000 17 P 2.418291 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080186 -0.862508 1.596497 2 1 0 0.783741 -0.353003 2.260353 3 1 0 -0.907742 -0.872511 2.064666 4 1 0 0.413922 -1.892833 1.447052 5 6 0 -0.555293 1.709380 0.262522 6 1 0 0.145001 2.231903 0.919674 7 1 0 -0.606135 2.235776 -0.694353 8 1 0 -1.546504 1.712501 0.723808 9 6 0 1.646702 0.009285 -0.766512 10 1 0 1.988339 -1.016640 -0.927937 11 1 0 1.606987 0.526974 -1.728647 12 1 0 2.358235 0.523190 -0.114669 13 6 0 -1.171604 -0.856164 -1.092498 14 1 0 -2.165841 -0.866215 -0.637874 15 1 0 -1.225842 -0.342800 -2.056232 16 1 0 -0.844196 -1.886433 -1.255716 17 15 0 0.000006 0.000009 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090819 3.3090627 3.3089950 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814046605 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.994030 0.053340 -0.056141 0.076860 Ang= 12.53 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008889 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005297 0.000009785 -0.000007702 2 1 0.000001179 0.000000148 -0.000001623 3 1 0.000000277 -0.000002420 0.000003512 4 1 -0.000002092 -0.000002052 -0.000004172 5 6 -0.000000217 -0.000000598 -0.000004984 6 1 -0.000000689 -0.000002188 0.000001854 7 1 -0.000003366 -0.000000640 -0.000001129 8 1 -0.000000184 0.000002512 -0.000002878 9 6 0.000005236 -0.000001121 -0.000010405 10 1 0.000007593 0.000006228 -0.000001359 11 1 -0.000004982 -0.000000771 0.000000380 12 1 -0.000003313 0.000003377 0.000001575 13 6 -0.000000106 0.000002958 -0.000006316 14 1 -0.000001542 -0.000002626 0.000001220 15 1 -0.000001799 -0.000000707 0.000005205 16 1 0.000002289 -0.000002094 0.000000597 17 15 -0.000003581 -0.000009790 0.000026226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026226 RMS 0.000005379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012281 RMS 0.000003215 Search for a local minimum. Step number 84 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 2.23D-06 DEPred=-9.83D-09 R=-2.27D+02 Trust test=-2.27D+02 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 -1 ITU= 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 0 ITU= 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 -1 ITU= -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 1 ITU= 1 0 1 Eigenvalues --- 0.00000 0.00113 0.00241 0.00469 0.00695 Eigenvalues --- 0.01812 0.02429 0.02926 0.03736 0.04245 Eigenvalues --- 0.06131 0.06490 0.06587 0.08075 0.08442 Eigenvalues --- 0.09728 0.10612 0.11325 0.12259 0.15521 Eigenvalues --- 0.15715 0.17259 0.17751 0.18429 0.20397 Eigenvalues --- 0.21384 0.24401 0.25558 0.26899 0.29142 Eigenvalues --- 0.32631 0.37400 0.37943 0.39321 0.41301 Eigenvalues --- 0.43245 0.43637 0.47772 0.48903 0.53783 Eigenvalues --- 0.55679 0.66484 0.69162 0.99731 1.23615 Eigenvalue 1 is 1.03D-06 Eigenvector: D24 D22 D21 A11 D31 1 -0.38782 -0.24683 -0.24270 -0.20409 -0.20267 A9 A12 D23 D27 D8 1 0.20235 -0.20055 -0.19794 -0.19322 0.17646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.72865817D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.16307 0.24350 0.29850 0.76509 -0.14402 Iteration 1 RMS(Cart)= 0.00123497 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 -0.00028 -0.00028 2.06574 R2 2.06602 0.00000 -0.00002 -0.00031 -0.00033 2.06569 R3 2.06602 0.00001 0.00001 -0.00024 -0.00023 2.06579 R4 3.43245 0.00001 -0.00001 -0.00053 -0.00054 3.43191 R5 2.06602 0.00000 -0.00001 0.00042 0.00041 2.06644 R6 2.06602 0.00000 0.00005 -0.00060 -0.00055 2.06547 R7 2.06603 0.00000 0.00001 -0.00003 -0.00002 2.06601 R8 3.43246 -0.00001 0.00003 -0.00038 -0.00035 3.43211 R9 2.06603 -0.00001 0.00000 -0.00022 -0.00022 2.06581 R10 2.06602 0.00000 0.00003 0.00005 0.00008 2.06610 R11 2.06601 0.00000 0.00003 -0.00035 -0.00032 2.06570 R12 3.43245 0.00000 0.00005 0.00007 0.00012 3.43257 R13 2.06603 0.00000 0.00001 0.00017 0.00017 2.06620 R14 2.06601 0.00000 -0.00002 -0.00004 -0.00006 2.06594 R15 2.06602 0.00000 -0.00003 -0.00005 -0.00008 2.06595 R16 3.43246 0.00000 0.00002 0.00057 0.00058 3.43304 A1 1.90260 0.00000 -0.00001 -0.00029 -0.00030 1.90230 A2 1.90260 0.00000 0.00002 -0.00025 -0.00023 1.90237 A3 1.91858 0.00000 -0.00004 0.00024 0.00020 1.91878 A4 1.90260 0.00000 0.00005 0.00000 0.00005 1.90265 A5 1.91861 0.00000 0.00004 -0.00020 -0.00016 1.91845 A6 1.91860 0.00000 -0.00006 0.00049 0.00043 1.91904 A7 1.90260 0.00000 0.00001 -0.00063 -0.00062 1.90198 A8 1.90261 0.00000 0.00000 0.00053 0.00053 1.90314 A9 1.91860 0.00000 0.00001 0.00149 0.00151 1.92011 A10 1.90259 0.00000 0.00000 0.00123 0.00124 1.90383 A11 1.91859 0.00000 -0.00003 -0.00119 -0.00122 1.91737 A12 1.91861 0.00000 0.00000 -0.00143 -0.00142 1.91719 A13 1.90260 0.00000 0.00000 -0.00033 -0.00033 1.90227 A14 1.90260 0.00000 -0.00002 -0.00033 -0.00034 1.90226 A15 1.91857 -0.00001 0.00003 -0.00064 -0.00061 1.91796 A16 1.90261 0.00000 0.00001 0.00082 0.00083 1.90345 A17 1.91862 0.00001 -0.00002 -0.00006 -0.00009 1.91854 A18 1.91859 0.00000 0.00000 0.00054 0.00054 1.91913 A19 1.90261 0.00000 0.00003 -0.00050 -0.00047 1.90214 A20 1.90260 0.00000 -0.00001 0.00005 0.00005 1.90265 A21 1.91858 0.00000 0.00000 -0.00024 -0.00024 1.91834 A22 1.90260 0.00000 -0.00001 0.00038 0.00037 1.90297 A23 1.91863 0.00000 0.00000 -0.00018 -0.00018 1.91844 A24 1.91858 0.00000 -0.00002 0.00049 0.00048 1.91906 A25 1.91064 0.00000 0.00007 -0.00046 -0.00039 1.91024 A26 1.91062 -0.00001 -0.00001 0.00050 0.00048 1.91110 A27 1.91060 0.00000 -0.00003 0.00079 0.00077 1.91137 A28 1.91065 0.00000 -0.00001 0.00036 0.00036 1.91100 A29 1.91063 0.00000 -0.00003 -0.00050 -0.00053 1.91010 A30 1.91066 0.00000 0.00000 -0.00069 -0.00069 1.90998 D1 -1.04716 0.00000 0.00029 0.00016 0.00045 -1.04671 D2 1.04725 0.00000 0.00032 0.00063 0.00094 1.04819 D3 -3.14154 0.00000 0.00030 0.00057 0.00087 -3.14066 D4 1.04723 0.00000 0.00028 -0.00017 0.00011 1.04734 D5 -3.14155 0.00000 0.00031 0.00029 0.00060 -3.14095 D6 -1.04715 0.00000 0.00029 0.00024 0.00053 -1.04662 D7 -3.14155 0.00000 0.00033 0.00001 0.00034 -3.14121 D8 -1.04714 0.00000 0.00036 0.00048 0.00083 -1.04631 D9 1.04726 0.00000 0.00033 0.00042 0.00076 1.04802 D10 1.04710 0.00000 0.00005 0.00024 0.00029 1.04739 D11 -1.04729 0.00000 0.00003 -0.00031 -0.00028 -1.04757 D12 3.14145 0.00000 0.00005 0.00062 0.00067 -3.14106 D13 3.14149 0.00000 0.00006 -0.00035 -0.00029 3.14120 D14 1.04710 0.00000 0.00004 -0.00089 -0.00086 1.04624 D15 -1.04734 0.00000 0.00005 0.00003 0.00009 -1.04726 D16 -1.04731 0.00000 0.00005 -0.00046 -0.00042 -1.04773 D17 3.14149 0.00000 0.00002 -0.00101 -0.00099 3.14050 D18 1.04704 0.00000 0.00004 -0.00008 -0.00004 1.04700 D19 1.04717 0.00000 0.00004 -0.00107 -0.00103 1.04614 D20 3.14156 0.00000 0.00011 -0.00111 -0.00099 3.14057 D21 -1.04720 0.00000 0.00008 -0.00192 -0.00184 -1.04905 D22 3.14156 0.00000 0.00004 -0.00192 -0.00188 3.13968 D23 -1.04723 0.00000 0.00011 -0.00196 -0.00184 -1.04907 D24 1.04719 0.00000 0.00008 -0.00277 -0.00269 1.04450 D25 -1.04721 0.00000 0.00004 -0.00060 -0.00056 -1.04777 D26 1.04719 0.00000 0.00011 -0.00064 -0.00053 1.04666 D27 -3.14157 0.00000 0.00008 -0.00145 -0.00138 3.14024 D28 1.04704 0.00000 -0.00004 -0.00077 -0.00081 1.04623 D29 -1.04734 0.00000 -0.00010 -0.00038 -0.00048 -1.04782 D30 3.14141 0.00000 -0.00007 -0.00009 -0.00017 3.14125 D31 3.14145 0.00000 -0.00001 -0.00165 -0.00166 3.13979 D32 1.04707 0.00000 -0.00006 -0.00126 -0.00132 1.04575 D33 -1.04736 0.00000 -0.00004 -0.00098 -0.00101 -1.04838 D34 -1.04734 0.00000 -0.00003 -0.00099 -0.00102 -1.04836 D35 3.14147 0.00000 -0.00008 -0.00060 -0.00068 3.14079 D36 1.04704 0.00000 -0.00006 -0.00032 -0.00038 1.04666 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004277 0.000006 NO RMS Displacement 0.001235 0.000004 NO Predicted change in Energy=-2.137269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410420 0.929964 -1.482917 2 1 0 0.050863 1.962257 -1.490154 3 1 0 1.503503 0.933901 -1.490285 4 1 0 0.050036 0.421306 -2.380917 5 6 0 0.410517 0.929736 1.482419 6 1 0 0.050953 1.962402 1.491471 7 1 0 0.049354 0.419778 2.379165 8 1 0 1.503780 0.932634 1.488752 9 6 0 -2.011681 0.072776 -0.000217 10 1 0 -2.383457 -0.440352 -0.891018 11 1 0 -2.383961 -0.443112 0.888964 12 1 0 -2.385261 1.100078 0.000486 13 6 0 0.409968 -1.639317 0.000795 14 1 0 1.503319 -1.647966 0.000358 15 1 0 0.050540 -2.160730 0.891937 16 1 0 0.049281 -2.163049 -0.888481 17 15 0 -0.195245 0.073594 -0.000359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093144 0.000000 3 H 1.093116 1.779798 0.000000 4 H 1.093166 1.779884 1.780041 0.000000 5 C 2.965337 3.167277 3.167271 3.913287 0.000000 6 H 3.168932 2.981626 3.472547 4.167777 1.093511 7 H 3.912332 4.165439 4.165515 4.760083 1.093000 8 H 3.166427 3.470587 2.979037 4.165233 1.093285 9 C 2.966436 3.169249 3.913868 3.168578 2.966418 10 H 3.167626 3.472378 4.166071 2.980628 3.913647 11 H 3.914042 4.168258 4.761236 4.166975 3.169544 12 H 3.169425 2.983297 4.168033 3.473108 3.168835 13 C 2.966919 3.914489 3.168689 3.169901 2.965678 14 H 3.168636 4.167129 2.981284 3.473383 3.167849 15 H 3.914312 4.761658 4.166873 4.168752 3.166897 16 H 3.170253 4.168952 3.473907 2.984336 3.913691 17 P 1.816088 2.418079 2.417799 2.418289 1.816193 6 7 8 9 10 6 H 0.000000 7 H 1.779800 0.000000 8 H 1.780768 1.780790 0.000000 9 C 3.170218 3.166976 3.913419 0.000000 10 H 4.168433 4.165632 4.760147 1.093181 0.000000 11 H 3.475388 2.980990 4.167367 1.093332 1.779984 12 H 2.983585 3.471062 4.167446 1.093120 1.779805 13 C 3.914510 3.166475 3.166287 2.965746 3.167976 14 H 4.167438 3.471066 2.979062 3.913589 4.166522 15 H 4.166492 2.978401 3.469437 3.168162 3.473179 16 H 4.762722 4.165154 4.165340 3.167885 2.980924 17 P 2.419455 2.416983 2.417040 1.816437 2.417786 11 12 13 14 15 11 H 0.000000 12 H 1.780682 0.000000 13 C 3.166353 3.913769 0.000000 14 H 4.165602 4.761596 1.093385 0.000000 15 H 2.979433 4.166615 1.093249 1.780002 0.000000 16 H 3.469606 4.167164 1.093253 1.780329 1.780420 17 P 2.418339 2.418644 1.816686 2.418447 2.418432 16 17 16 H 0.000000 17 P 2.418910 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423324 -0.533538 0.994400 2 1 0 2.084301 -1.162251 0.392077 3 1 0 1.982211 0.338966 1.342659 4 1 0 1.079954 -1.105470 1.860427 5 6 0 0.585884 0.947398 -1.434333 6 1 0 1.242561 0.326693 -2.050179 7 1 0 -0.265712 1.271496 -2.037983 8 1 0 1.140146 1.827226 -1.096740 9 6 0 -0.920395 -1.458063 -0.571480 10 1 0 -1.275210 -2.034088 0.287209 11 1 0 -1.780317 -1.144733 -1.169589 12 1 0 -0.272829 -2.092441 -1.182327 13 6 0 -1.089102 1.044448 1.011121 14 1 0 -0.542291 1.924729 1.359824 15 1 0 -1.947570 1.370875 0.418101 16 1 0 -1.447371 0.481542 1.877137 17 15 0 0.000258 -0.000268 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104748 3.3092909 3.3078501 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6888990953 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.567394 0.356153 -0.557916 0.489846 Ang= 110.86 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827004929 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018766 -0.000029832 -0.000069457 2 1 -0.000055429 0.000089921 0.000025270 3 1 0.000122899 -0.000011503 -0.000006490 4 1 -0.000019768 -0.000057969 -0.000063879 5 6 -0.000038553 0.000129184 -0.000114765 6 1 0.000064413 -0.000145433 -0.000107297 7 1 0.000061949 -0.000081280 0.000220509 8 1 -0.000001989 0.000045067 0.000137877 9 6 0.000079682 -0.000108101 -0.000036201 10 1 -0.000043539 -0.000047889 -0.000069837 11 1 0.000004097 0.000071544 0.000000910 12 1 -0.000028422 0.000095189 0.000057973 13 6 0.000137808 0.000154368 0.000006220 14 1 -0.000050479 -0.000007138 -0.000022508 15 1 -0.000048978 -0.000013706 0.000005768 16 1 -0.000022143 0.000009409 -0.000010033 17 15 -0.000142783 -0.000091832 0.000045940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220509 RMS 0.000078742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198551 RMS 0.000061806 Search for a local minimum. Step number 85 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 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 3.96D-06 DEPred=-2.14D-08 R=-1.85D+02 Trust test=-1.85D+02 RLast= 7.13D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 -1 ITU= -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 0 ITU= 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 1 ITU= -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 1 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00157 0.00246 0.00552 0.01041 Eigenvalues --- 0.01484 0.02366 0.03410 0.04166 0.04922 Eigenvalues --- 0.05485 0.06190 0.06685 0.07349 0.08173 Eigenvalues --- 0.08933 0.10037 0.10927 0.12437 0.13569 Eigenvalues --- 0.14432 0.14608 0.16168 0.17216 0.18483 Eigenvalues --- 0.19146 0.21696 0.22156 0.23816 0.29379 Eigenvalues --- 0.30486 0.33101 0.35842 0.38174 0.39935 Eigenvalues --- 0.40104 0.41557 0.44710 0.48567 0.51524 Eigenvalues --- 0.53916 0.62305 0.65927 0.83023 1.20771 Eigenvalue 1 is 1.47D-05 Eigenvector: D9 D8 D3 D6 D2 1 0.38073 0.32373 0.30574 0.25279 0.24874 D7 D5 A29 D36 D1 1 0.23517 0.19579 -0.17185 0.16602 0.16018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-6.97248225D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01425 0.74944 0.15666 0.10116 -0.02151 Iteration 1 RMS(Cart)= 0.00123987 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06574 0.00010 0.00028 0.00009 0.00036 2.06611 R2 2.06569 0.00012 0.00032 0.00001 0.00033 2.06602 R3 2.06579 0.00009 0.00022 0.00002 0.00024 2.06602 R4 3.43191 0.00010 0.00052 0.00018 0.00070 3.43261 R5 2.06644 -0.00016 -0.00041 0.00000 -0.00040 2.06603 R6 2.06547 0.00020 0.00055 -0.00011 0.00044 2.06591 R7 2.06601 0.00000 0.00003 -0.00006 -0.00003 2.06597 R8 3.43211 0.00012 0.00034 0.00021 0.00055 3.43266 R9 2.06581 0.00009 0.00021 0.00007 0.00028 2.06610 R10 2.06610 -0.00003 -0.00007 -0.00008 -0.00015 2.06595 R11 2.06570 0.00010 0.00031 -0.00011 0.00021 2.06590 R12 3.43257 -0.00001 -0.00013 0.00008 -0.00005 3.43252 R13 2.06620 -0.00005 -0.00017 0.00008 -0.00009 2.06611 R14 2.06594 0.00003 0.00005 0.00007 0.00012 2.06606 R15 2.06595 0.00001 0.00008 0.00009 0.00016 2.06611 R16 3.43304 -0.00013 -0.00058 0.00012 -0.00046 3.43258 A1 1.90230 0.00002 0.00029 0.00008 0.00037 1.90267 A2 1.90237 0.00003 0.00022 0.00007 0.00029 1.90266 A3 1.91878 -0.00005 -0.00020 0.00004 -0.00016 1.91862 A4 1.90265 0.00000 -0.00004 -0.00012 -0.00015 1.90250 A5 1.91845 0.00001 0.00016 -0.00009 0.00007 1.91852 A6 1.91904 -0.00001 -0.00043 0.00002 -0.00041 1.91863 A7 1.90198 0.00004 0.00061 -0.00013 0.00048 1.90246 A8 1.90314 -0.00004 -0.00052 -0.00015 -0.00066 1.90247 A9 1.92011 -0.00017 -0.00150 0.00010 -0.00140 1.91871 A10 1.90383 -0.00016 -0.00122 0.00000 -0.00122 1.90261 A11 1.91737 0.00014 0.00121 0.00020 0.00142 1.91879 A12 1.91719 0.00019 0.00140 -0.00004 0.00136 1.91855 A13 1.90227 0.00000 0.00033 0.00005 0.00038 1.90265 A14 1.90226 0.00001 0.00032 0.00003 0.00035 1.90261 A15 1.91796 0.00004 0.00060 -0.00012 0.00048 1.91844 A16 1.90345 -0.00003 -0.00082 0.00007 -0.00075 1.90269 A17 1.91854 0.00000 0.00009 0.00006 0.00015 1.91869 A18 1.91913 -0.00002 -0.00052 -0.00009 -0.00061 1.91852 A19 1.90214 0.00002 0.00047 0.00005 0.00052 1.90266 A20 1.90265 0.00000 -0.00006 0.00000 -0.00006 1.90259 A21 1.91834 0.00003 0.00024 0.00018 0.00042 1.91876 A22 1.90297 0.00000 -0.00036 -0.00014 -0.00050 1.90247 A23 1.91844 -0.00001 0.00017 -0.00013 0.00003 1.91848 A24 1.91906 -0.00004 -0.00045 0.00004 -0.00041 1.91865 A25 1.91024 0.00005 0.00038 -0.00013 0.00026 1.91050 A26 1.91110 -0.00003 -0.00047 -0.00010 -0.00058 1.91053 A27 1.91137 -0.00004 -0.00077 0.00010 -0.00067 1.91070 A28 1.91100 -0.00001 -0.00034 0.00005 -0.00029 1.91071 A29 1.91010 -0.00002 0.00052 0.00017 0.00069 1.91079 A30 1.90998 0.00005 0.00068 -0.00010 0.00058 1.91056 D1 -1.04671 -0.00001 -0.00055 0.00017 -0.00038 -1.04709 D2 1.04819 -0.00001 -0.00102 0.00010 -0.00093 1.04726 D3 -3.14066 0.00000 -0.00095 -0.00002 -0.00097 3.14155 D4 1.04734 0.00000 -0.00022 0.00024 0.00002 1.04736 D5 -3.14095 0.00000 -0.00069 0.00016 -0.00053 -3.14148 D6 -1.04662 0.00001 -0.00062 0.00004 -0.00058 -1.04720 D7 -3.14121 -0.00001 -0.00043 0.00005 -0.00038 -3.14159 D8 -1.04631 -0.00001 -0.00090 -0.00003 -0.00093 -1.04724 D9 1.04802 0.00001 -0.00083 -0.00015 -0.00098 1.04704 D10 1.04739 -0.00001 -0.00030 0.00021 -0.00010 1.04729 D11 -1.04757 0.00000 0.00025 0.00038 0.00063 -1.04694 D12 -3.14106 -0.00004 -0.00069 0.00036 -0.00033 -3.14139 D13 3.14120 0.00002 0.00027 0.00024 0.00051 -3.14147 D14 1.04624 0.00003 0.00083 0.00041 0.00124 1.04748 D15 -1.04726 -0.00002 -0.00012 0.00039 0.00028 -1.04698 D16 -1.04773 0.00002 0.00040 0.00035 0.00075 -1.04698 D17 3.14050 0.00003 0.00095 0.00051 0.00147 -3.14122 D18 1.04700 -0.00001 0.00001 0.00050 0.00051 1.04751 D19 1.04614 -0.00002 0.00099 0.00002 0.00100 1.04714 D20 3.14057 0.00001 0.00096 -0.00016 0.00079 3.14136 D21 -1.04905 0.00002 0.00180 0.00002 0.00182 -1.04723 D22 3.13968 0.00000 0.00183 0.00004 0.00187 3.14155 D23 -1.04907 0.00004 0.00180 -0.00014 0.00166 -1.04741 D24 1.04450 0.00004 0.00264 0.00004 0.00268 1.04719 D25 -1.04777 -0.00005 0.00054 0.00011 0.00065 -1.04712 D26 1.04666 -0.00001 0.00051 -0.00007 0.00044 1.04710 D27 3.14024 -0.00001 0.00135 0.00011 0.00147 -3.14148 D28 1.04623 0.00001 0.00079 0.00015 0.00094 1.04717 D29 -1.04782 -0.00002 0.00048 0.00013 0.00061 -1.04721 D30 3.14125 -0.00002 0.00016 0.00002 0.00018 3.14143 D31 3.13979 0.00004 0.00163 0.00024 0.00187 -3.14153 D32 1.04575 0.00001 0.00131 0.00023 0.00153 1.04728 D33 -1.04838 0.00001 0.00099 0.00012 0.00111 -1.04727 D34 -1.04836 0.00001 0.00100 0.00000 0.00101 -1.04735 D35 3.14079 -0.00001 0.00069 -0.00001 0.00068 3.14146 D36 1.04666 -0.00002 0.00037 -0.00012 0.00025 1.04691 Item Value Threshold Converged? Maximum Force 0.000199 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.004012 0.000006 NO RMS Displacement 0.001240 0.000004 NO Predicted change in Energy=-1.019117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410325 0.929505 -1.483010 2 1 0 0.049935 1.961709 -1.490530 3 1 0 1.503583 0.933853 -1.490498 4 1 0 0.050158 0.419913 -2.380720 5 6 0 0.410280 0.929653 1.483141 6 1 0 0.049774 1.961775 1.490743 7 1 0 0.050286 0.420221 2.380940 8 1 0 1.503512 0.934349 1.490502 9 6 0 -2.011514 0.072973 -0.000145 10 1 0 -2.383843 -0.440947 -0.890442 11 1 0 -2.384298 -0.440989 0.889844 12 1 0 -2.384116 1.100746 -0.000252 13 6 0 0.410378 -1.639453 0.000076 14 1 0 1.503681 -1.648335 0.000044 15 1 0 0.049942 -2.161998 0.890223 16 1 0 0.049948 -2.162183 -0.890000 17 15 0 -0.195103 0.073107 0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093336 0.000000 3 H 1.093292 1.780332 0.000000 4 H 1.093292 1.780330 1.780189 0.000000 5 C 2.966151 3.168235 3.168257 3.913942 0.000000 6 H 3.168404 2.981273 3.472460 4.167200 1.093297 7 H 3.913964 4.167070 4.167004 4.761660 1.093234 8 H 3.168100 3.472018 2.981000 4.166922 1.093267 9 C 2.966115 3.168303 3.913843 3.168280 2.966331 10 H 3.168068 3.472195 4.166800 2.981002 3.914022 11 H 3.913900 4.167089 4.761495 4.167051 3.168648 12 H 3.168090 2.981072 4.166880 3.472154 3.168340 13 C 2.966326 3.914102 3.168408 3.168428 2.966444 14 H 3.168617 4.167446 2.981511 3.472523 3.168773 15 H 3.914014 4.761612 4.167157 4.167173 3.168549 16 H 3.168606 4.167388 3.472620 2.981520 3.914216 17 P 1.816460 2.418427 2.418316 2.418398 1.816486 6 7 8 9 10 6 H 0.000000 7 H 1.780124 0.000000 8 H 1.780157 1.780189 0.000000 9 C 3.168473 3.168779 3.914001 0.000000 10 H 4.167206 4.167558 4.761499 1.093331 0.000000 11 H 3.472615 2.981987 4.167423 1.093254 1.780286 12 H 2.981318 3.472680 4.166976 1.093228 1.780240 13 C 3.914201 3.168665 3.168718 2.966136 3.168140 14 H 4.167604 3.472743 2.981899 3.914013 4.166965 15 H 4.167268 2.981625 3.472833 3.168194 3.472189 16 H 4.761823 4.167476 4.167511 3.168184 2.980938 17 P 2.418490 2.418508 2.418343 1.816410 2.418237 11 12 13 14 15 11 H 0.000000 12 H 1.780229 0.000000 13 C 3.168315 3.913808 0.000000 14 H 4.167231 4.761556 1.093339 0.000000 15 H 2.981174 4.166903 1.093311 1.780344 0.000000 16 H 3.472162 4.166896 1.093339 1.780326 1.780223 17 P 2.418376 2.418226 1.816445 2.418518 2.418283 16 17 16 H 0.000000 17 P 2.418433 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511886 -1.195524 1.268071 2 1 0 1.307613 -1.835461 0.877324 3 1 0 0.881103 -0.666969 2.151018 4 1 0 -0.338058 -1.819838 1.556366 5 6 0 1.420686 1.030046 -0.469448 6 1 0 2.220933 0.401435 -0.869139 7 1 0 1.120998 1.753009 -1.232778 8 1 0 1.794753 1.569576 0.404744 9 6 0 -0.611026 -0.890755 -1.460303 10 1 0 -1.466643 -1.513554 -1.185687 11 1 0 -0.921441 -0.177917 -2.228879 12 1 0 0.178918 -1.529154 -1.864758 13 6 0 -1.321519 1.056141 0.661668 14 1 0 -0.961784 1.596177 1.541635 15 1 0 -1.635376 1.778958 -0.096196 16 1 0 -2.180912 0.443248 0.946620 17 15 0 -0.000018 0.000070 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091008 3.3087200 3.3085481 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6725249214 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.935962 -0.169316 0.283527 0.122146 Ang= -41.23 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008759 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002108 -0.000007166 0.000031921 2 1 0.000010520 -0.000030584 0.000000828 3 1 -0.000003271 0.000009185 0.000002506 4 1 -0.000005322 0.000003423 -0.000000748 5 6 -0.000003221 0.000005384 -0.000032329 6 1 -0.000008519 -0.000001556 -0.000020222 7 1 -0.000015908 -0.000034049 0.000021398 8 1 0.000021562 -0.000010822 0.000005791 9 6 0.000036354 -0.000039502 -0.000043824 10 1 -0.000002095 0.000012037 0.000026468 11 1 -0.000007286 -0.000007162 0.000015266 12 1 -0.000019487 0.000034522 0.000002591 13 6 0.000004805 -0.000008112 -0.000001156 14 1 -0.000032233 0.000007082 0.000006171 15 1 0.000015342 0.000004475 -0.000003621 16 1 0.000007505 0.000030319 0.000016591 17 15 0.000003362 0.000032525 -0.000027631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043824 RMS 0.000019023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042087 RMS 0.000014530 Search for a local minimum. Step number 86 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -3.83D-06 DEPred=-1.02D-06 R= 3.76D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-03 DXNew= 8.4090D-02 2.2310D-02 Trust test= 3.76D+00 RLast= 7.44D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 1 ITU= -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 -1 ITU= 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 0 ITU= 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 0 ITU= 1 1 1 Eigenvalues --- 0.00002 0.00299 0.00452 0.01087 0.01766 Eigenvalues --- 0.02792 0.04029 0.04880 0.05055 0.05727 Eigenvalues --- 0.05957 0.06625 0.07096 0.07615 0.09106 Eigenvalues --- 0.09765 0.10352 0.11745 0.12639 0.13970 Eigenvalues --- 0.14803 0.15486 0.16663 0.17521 0.18507 Eigenvalues --- 0.19157 0.21460 0.23540 0.24463 0.29345 Eigenvalues --- 0.31296 0.32567 0.36229 0.37579 0.38342 Eigenvalues --- 0.39982 0.40755 0.42958 0.47702 0.48756 Eigenvalues --- 0.53561 0.60919 0.62646 0.82911 1.16660 Eigenvalue 1 is 2.17D-05 Eigenvector: D3 D2 D9 D8 D12 1 -0.27368 -0.26262 -0.25811 -0.24705 -0.24674 D15 D1 D6 D7 D10 1 -0.24565 -0.22438 -0.21494 -0.20881 -0.20476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-3.44632507D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05549 0.01085 -0.52169 0.32195 1.13340 Iteration 1 RMS(Cart)= 0.00059037 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00003 -0.00008 -0.00006 -0.00015 2.06596 R2 2.06602 0.00000 -0.00002 0.00023 0.00021 2.06623 R3 2.06602 0.00000 -0.00003 0.00018 0.00016 2.06618 R4 3.43261 -0.00004 -0.00016 0.00003 -0.00014 3.43248 R5 2.06603 0.00000 0.00000 -0.00026 -0.00025 2.06578 R6 2.06591 0.00004 0.00012 -0.00005 0.00007 2.06598 R7 2.06597 0.00002 0.00008 0.00006 0.00015 2.06612 R8 3.43266 -0.00004 -0.00022 -0.00003 -0.00024 3.43242 R9 2.06610 -0.00003 -0.00008 -0.00004 -0.00011 2.06598 R10 2.06595 0.00002 0.00010 -0.00011 -0.00002 2.06594 R11 2.06590 0.00004 0.00010 0.00013 0.00023 2.06614 R12 3.43252 -0.00001 -0.00013 0.00013 -0.00001 3.43251 R13 2.06611 -0.00003 -0.00008 -0.00008 -0.00016 2.06595 R14 2.06606 -0.00001 -0.00008 0.00007 -0.00002 2.06604 R15 2.06611 -0.00003 -0.00009 -0.00005 -0.00014 2.06597 R16 3.43258 -0.00003 -0.00012 -0.00002 -0.00014 3.43244 A1 1.90267 0.00000 -0.00011 -0.00009 -0.00020 1.90247 A2 1.90266 0.00000 -0.00008 0.00028 0.00020 1.90287 A3 1.91862 0.00000 0.00001 -0.00022 -0.00022 1.91841 A4 1.90250 0.00000 0.00013 0.00018 0.00031 1.90281 A5 1.91852 0.00001 0.00010 -0.00009 0.00001 1.91853 A6 1.91863 0.00000 -0.00005 -0.00005 -0.00010 1.91852 A7 1.90246 0.00002 0.00014 0.00015 0.00029 1.90275 A8 1.90247 0.00001 0.00015 0.00016 0.00031 1.90279 A9 1.91871 -0.00003 -0.00013 0.00000 -0.00013 1.91858 A10 1.90261 0.00000 -0.00001 -0.00021 -0.00022 1.90239 A11 1.91879 -0.00002 -0.00013 -0.00031 -0.00044 1.91835 A12 1.91855 0.00001 -0.00001 0.00021 0.00019 1.91874 A13 1.90265 -0.00001 -0.00003 -0.00026 -0.00029 1.90235 A14 1.90261 -0.00001 -0.00010 -0.00003 -0.00012 1.90249 A15 1.91844 0.00002 0.00016 -0.00040 -0.00024 1.91820 A16 1.90269 0.00000 -0.00008 -0.00021 -0.00029 1.90240 A17 1.91869 -0.00001 -0.00007 0.00041 0.00034 1.91903 A18 1.91852 0.00001 0.00012 0.00048 0.00060 1.91912 A19 1.90266 0.00000 -0.00006 -0.00004 -0.00010 1.90256 A20 1.90259 0.00001 -0.00001 0.00018 0.00018 1.90277 A21 1.91876 -0.00001 -0.00019 -0.00008 -0.00026 1.91849 A22 1.90247 0.00001 0.00013 0.00002 0.00015 1.90262 A23 1.91848 0.00001 0.00012 -0.00016 -0.00004 1.91844 A24 1.91865 -0.00002 0.00000 0.00008 0.00008 1.91873 A25 1.91050 0.00001 0.00011 0.00015 0.00026 1.91076 A26 1.91053 0.00000 0.00011 -0.00007 0.00004 1.91057 A27 1.91070 0.00000 -0.00015 0.00037 0.00022 1.91092 A28 1.91071 0.00000 -0.00002 0.00008 0.00006 1.91078 A29 1.91079 -0.00001 -0.00016 -0.00042 -0.00058 1.91021 A30 1.91056 0.00001 0.00012 -0.00012 0.00000 1.91056 D1 -1.04709 -0.00001 -0.00029 0.00102 0.00074 -1.04635 D2 1.04726 0.00000 -0.00018 0.00117 0.00100 1.04826 D3 3.14155 0.00001 -0.00006 0.00122 0.00116 -3.14048 D4 1.04736 -0.00001 -0.00035 0.00072 0.00037 1.04772 D5 -3.14148 -0.00001 -0.00024 0.00087 0.00062 -3.14086 D6 -1.04720 0.00000 -0.00013 0.00091 0.00078 -1.04641 D7 -3.14159 0.00000 -0.00016 0.00085 0.00069 -3.14090 D8 -1.04724 0.00000 -0.00005 0.00100 0.00095 -1.04630 D9 1.04704 0.00001 0.00007 0.00104 0.00111 1.04815 D10 1.04729 0.00000 -0.00037 0.00098 0.00061 1.04790 D11 -1.04694 0.00000 -0.00056 0.00092 0.00037 -1.04658 D12 -3.14139 0.00000 -0.00059 0.00127 0.00068 -3.14071 D13 -3.14147 0.00000 -0.00037 0.00097 0.00061 -3.14087 D14 1.04748 0.00000 -0.00055 0.00092 0.00036 1.04784 D15 -1.04698 0.00000 -0.00058 0.00126 0.00068 -1.04630 D16 -1.04698 0.00000 -0.00046 0.00065 0.00019 -1.04680 D17 -3.14122 -0.00001 -0.00065 0.00059 -0.00006 -3.14128 D18 1.04751 -0.00001 -0.00068 0.00094 0.00026 1.04777 D19 1.04714 0.00000 -0.00010 0.00014 0.00005 1.04719 D20 3.14136 0.00001 0.00009 0.00033 0.00042 -3.14140 D21 -1.04723 0.00000 -0.00005 -0.00020 -0.00025 -1.04748 D22 3.14155 0.00000 -0.00008 -0.00017 -0.00026 3.14130 D23 -1.04741 0.00001 0.00010 0.00002 0.00012 -1.04729 D24 1.04719 0.00000 -0.00004 -0.00051 -0.00055 1.04663 D25 -1.04712 -0.00001 -0.00016 0.00013 -0.00003 -1.04714 D26 1.04710 0.00001 0.00003 0.00032 0.00035 1.04745 D27 -3.14148 -0.00001 -0.00011 -0.00021 -0.00032 3.14138 D28 1.04717 0.00000 -0.00014 0.00056 0.00042 1.04758 D29 -1.04721 0.00000 -0.00008 0.00040 0.00032 -1.04689 D30 3.14143 0.00000 -0.00003 0.00063 0.00060 -3.14116 D31 -3.14153 -0.00001 -0.00026 0.00036 0.00010 -3.14143 D32 1.04728 -0.00001 -0.00020 0.00020 0.00001 1.04728 D33 -1.04727 0.00000 -0.00015 0.00043 0.00028 -1.04698 D34 -1.04735 0.00000 -0.00002 0.00033 0.00031 -1.04703 D35 3.14146 0.00000 0.00004 0.00018 0.00022 -3.14150 D36 1.04691 0.00001 0.00010 0.00040 0.00050 1.04741 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.002072 0.000006 NO RMS Displacement 0.000590 0.000004 NO Predicted change in Energy=-5.811447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410250 0.929555 -1.483290 2 1 0 0.050592 1.961938 -1.490167 3 1 0 1.503616 0.933368 -1.491149 4 1 0 0.049180 0.420326 -2.380943 5 6 0 0.410443 0.929370 1.482965 6 1 0 0.049604 1.961230 1.490976 7 1 0 0.050632 0.419124 2.380419 8 1 0 1.503751 0.934122 1.490399 9 6 0 -2.011490 0.073113 -0.000252 10 1 0 -2.383599 -0.440957 -0.890483 11 1 0 -2.384537 -0.440946 0.889561 12 1 0 -2.384786 1.100765 -0.000393 13 6 0 0.410434 -1.639158 0.000447 14 1 0 1.503656 -1.647713 0.000956 15 1 0 0.049826 -2.161419 0.890681 16 1 0 0.050440 -2.162131 -0.889572 17 15 0 -0.195084 0.073311 -0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093259 0.000000 3 H 1.093401 1.780234 0.000000 4 H 1.093374 1.780464 1.780542 0.000000 5 C 2.966255 3.167839 3.168658 3.914003 0.000000 6 H 3.168703 2.981144 3.473287 4.167271 1.093163 7 H 3.913835 4.166738 4.167091 4.761362 1.093270 8 H 3.168374 3.471578 2.981548 4.167380 1.093344 9 C 2.966094 3.168547 3.913921 3.167744 2.966289 10 H 3.167856 3.472580 4.166534 2.980216 3.913786 11 H 3.914016 4.167350 4.761749 4.166648 3.168881 12 H 3.168677 2.981964 4.167738 3.471916 3.169074 13 C 2.966439 3.913989 3.168249 3.169069 2.965670 14 H 3.168727 4.167063 2.981335 3.473575 3.167463 15 H 3.914047 4.761356 4.167053 4.167605 3.167621 16 H 3.168672 4.167572 3.472137 2.982159 3.913555 17 P 1.816388 2.418139 2.418333 2.418310 1.816357 6 7 8 9 10 6 H 0.000000 7 H 1.780224 0.000000 8 H 1.780308 1.780144 0.000000 9 C 3.168100 3.168543 3.914115 0.000000 10 H 4.166812 4.167015 4.761400 1.093272 0.000000 11 H 3.472346 2.982016 4.167806 1.093246 1.780044 12 H 2.981750 3.473350 4.167847 1.093352 1.780215 13 C 3.913397 3.167057 3.168134 2.966072 3.167974 14 H 4.166401 3.470582 2.980657 3.913757 4.166734 15 H 4.166125 2.979685 3.472167 3.167952 3.471900 16 H 4.761210 4.166019 4.166913 3.168400 2.981105 17 P 2.418179 2.418079 2.418428 1.816406 2.418005 11 12 13 14 15 11 H 0.000000 12 H 1.780138 0.000000 13 C 3.168295 3.914132 0.000000 14 H 4.167007 4.761734 1.093256 0.000000 15 H 2.980965 4.166916 1.093303 1.780205 0.000000 16 H 3.472305 4.167427 1.093265 1.780310 1.780253 17 P 2.418628 2.418772 1.816370 2.418189 2.418180 16 17 16 H 0.000000 17 P 2.418375 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158167 -1.306865 0.500478 2 1 0 -1.784414 -1.594565 -0.348203 3 1 0 -0.603823 -2.183242 0.847162 4 1 0 -1.798647 -0.947015 1.310268 5 6 0 1.056503 -0.609942 -1.345654 6 1 0 0.440985 -0.892911 -2.203600 7 1 0 1.757258 0.171261 -1.652090 8 1 0 1.621838 -1.483201 -1.009180 9 6 0 -0.933446 1.449345 -0.572148 10 1 0 -1.572011 1.822434 0.233013 11 1 0 -0.243584 2.241429 -0.875267 12 1 0 -1.559673 1.176735 -1.425929 13 6 0 1.035212 0.467476 1.417300 14 1 0 1.600957 -0.399956 1.767592 15 1 0 1.735246 1.254287 1.123715 16 1 0 0.406794 0.835889 2.232525 17 15 0 -0.000102 -0.000082 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095829 3.3090868 3.3084262 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808790117 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.660936 -0.275189 -0.280552 0.639317 Ang= -97.26 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010205 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061432 -0.000058169 0.000013025 2 1 -0.000015922 0.000016114 -0.000021532 3 1 -0.000075025 -0.000010306 -0.000014699 4 1 0.000033305 0.000044357 0.000035695 5 6 0.000047819 -0.000071510 0.000002685 6 1 -0.000015900 0.000080778 0.000016084 7 1 -0.000016440 0.000007425 0.000018354 8 1 -0.000033122 0.000008180 -0.000019925 9 6 -0.000034506 0.000034677 -0.000034345 10 1 -0.000017982 -0.000002973 -0.000019385 11 1 0.000029857 -0.000017249 0.000036230 12 1 0.000049470 -0.000026711 -0.000008541 13 6 -0.000028831 0.000005290 0.000005952 14 1 0.000024379 -0.000010801 -0.000006719 15 1 -0.000000335 0.000000100 -0.000004717 16 1 0.000005318 -0.000011808 -0.000015131 17 15 -0.000013520 0.000012606 0.000016968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080778 RMS 0.000030675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081654 RMS 0.000022025 Search for a local minimum. Step number 87 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -1.45D-06 DEPred=-5.81D-08 R= 2.49D+01 TightC=F SS= 1.41D+00 RLast= 3.61D-03 DXNew= 8.4090D-02 1.0832D-02 Trust test= 2.49D+01 RLast= 3.61D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 -1 ITU= 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 -1 ITU= -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 0 ITU= 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 0 ITU= 0 1 1 Eigenvalues --- 0.00184 0.00212 0.00469 0.00573 0.01195 Eigenvalues --- 0.02750 0.03825 0.04871 0.05256 0.05316 Eigenvalues --- 0.05813 0.06644 0.07404 0.08331 0.08786 Eigenvalues --- 0.09703 0.11083 0.11724 0.12158 0.13339 Eigenvalues --- 0.14815 0.15128 0.16832 0.17634 0.18460 Eigenvalues --- 0.19036 0.22307 0.23556 0.25187 0.28706 Eigenvalues --- 0.31835 0.32900 0.37197 0.37615 0.38239 Eigenvalues --- 0.40353 0.41139 0.42898 0.47523 0.48966 Eigenvalues --- 0.52420 0.59529 0.61925 0.82068 1.12353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-8.64138215D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04637 0.04664 0.01285 0.60041 0.29372 Iteration 1 RMS(Cart)= 0.00052829 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06596 0.00002 0.00006 -0.00002 0.00003 2.06599 R2 2.06623 -0.00008 -0.00021 -0.00006 -0.00027 2.06596 R3 2.06618 -0.00006 -0.00017 0.00004 -0.00012 2.06605 R4 3.43248 -0.00001 -0.00004 -0.00001 -0.00004 3.43243 R5 2.06578 0.00008 0.00024 -0.00001 0.00023 2.06601 R6 2.06598 0.00002 0.00005 0.00001 0.00006 2.06604 R7 2.06612 -0.00003 -0.00008 -0.00002 -0.00010 2.06602 R8 3.43242 0.00002 0.00005 -0.00004 0.00001 3.43242 R9 2.06598 0.00002 0.00004 -0.00004 0.00000 2.06599 R10 2.06594 0.00003 0.00009 -0.00001 0.00008 2.06601 R11 2.06614 -0.00004 -0.00012 0.00005 -0.00007 2.06606 R12 3.43251 -0.00003 -0.00006 0.00005 -0.00001 3.43250 R13 2.06595 0.00002 0.00007 -0.00001 0.00006 2.06602 R14 2.06604 0.00000 -0.00006 0.00007 0.00002 2.06606 R15 2.06597 0.00002 0.00005 -0.00007 -0.00001 2.06596 R16 3.43244 0.00002 0.00002 -0.00005 -0.00003 3.43241 A1 1.90247 0.00000 0.00011 0.00003 0.00014 1.90261 A2 1.90287 -0.00003 -0.00026 -0.00008 -0.00034 1.90253 A3 1.91841 0.00001 0.00016 -0.00001 0.00015 1.91856 A4 1.90281 -0.00002 -0.00018 0.00003 -0.00015 1.90266 A5 1.91853 0.00001 0.00007 0.00009 0.00017 1.91869 A6 1.91852 0.00003 0.00008 -0.00006 0.00003 1.91855 A7 1.90275 -0.00002 -0.00015 -0.00001 -0.00016 1.90259 A8 1.90279 -0.00001 -0.00016 0.00001 -0.00015 1.90264 A9 1.91858 0.00003 0.00002 0.00002 0.00004 1.91862 A10 1.90239 0.00001 0.00020 0.00003 0.00023 1.90262 A11 1.91835 0.00001 0.00023 -0.00006 0.00017 1.91852 A12 1.91874 -0.00003 -0.00014 0.00002 -0.00012 1.91862 A13 1.90235 0.00002 0.00023 0.00005 0.00028 1.90263 A14 1.90249 0.00001 0.00008 0.00002 0.00010 1.90259 A15 1.91820 0.00004 0.00034 0.00003 0.00036 1.91856 A16 1.90240 0.00004 0.00022 0.00007 0.00029 1.90269 A17 1.91903 -0.00006 -0.00037 -0.00012 -0.00049 1.91854 A18 1.91912 -0.00005 -0.00048 -0.00004 -0.00052 1.91859 A19 1.90256 0.00000 0.00006 -0.00005 0.00001 1.90256 A20 1.90277 -0.00001 -0.00019 -0.00011 -0.00029 1.90248 A21 1.91849 0.00001 0.00009 0.00011 0.00020 1.91869 A22 1.90262 0.00000 -0.00001 -0.00002 -0.00003 1.90259 A23 1.91844 0.00000 0.00014 0.00009 0.00023 1.91867 A24 1.91873 0.00001 -0.00010 -0.00002 -0.00012 1.91860 A25 1.91076 -0.00001 -0.00012 0.00009 -0.00004 1.91072 A26 1.91057 0.00001 0.00005 -0.00022 -0.00016 1.91040 A27 1.91092 -0.00001 -0.00031 0.00007 -0.00024 1.91069 A28 1.91078 -0.00001 -0.00011 0.00002 -0.00009 1.91069 A29 1.91021 0.00002 0.00039 -0.00003 0.00036 1.91058 A30 1.91056 0.00000 0.00009 0.00007 0.00016 1.91072 D1 -1.04635 0.00000 -0.00093 0.00017 -0.00076 -1.04711 D2 1.04826 -0.00001 -0.00110 0.00011 -0.00099 1.04727 D3 -3.14048 -0.00001 -0.00114 0.00010 -0.00104 -3.14152 D4 1.04772 0.00001 -0.00064 0.00025 -0.00039 1.04734 D5 -3.14086 0.00000 -0.00082 0.00020 -0.00062 -3.14147 D6 -1.04641 0.00000 -0.00086 0.00019 -0.00066 -1.04708 D7 -3.14090 0.00001 -0.00076 0.00031 -0.00045 -3.14135 D8 -1.04630 0.00000 -0.00093 0.00025 -0.00068 -1.04698 D9 1.04815 -0.00001 -0.00097 0.00024 -0.00073 1.04742 D10 1.04790 0.00000 -0.00075 -0.00004 -0.00079 1.04712 D11 -1.04658 -0.00001 -0.00067 0.00016 -0.00051 -1.04709 D12 -3.14071 -0.00001 -0.00096 0.00008 -0.00088 -3.14159 D13 -3.14087 0.00000 -0.00078 -0.00008 -0.00086 3.14146 D14 1.04784 0.00000 -0.00070 0.00012 -0.00059 1.04725 D15 -1.04630 0.00000 -0.00099 0.00004 -0.00095 -1.04725 D16 -1.04680 0.00001 -0.00047 -0.00008 -0.00055 -1.04735 D17 -3.14128 0.00000 -0.00039 0.00012 -0.00028 -3.14155 D18 1.04777 0.00000 -0.00069 0.00004 -0.00064 1.04713 D19 1.04719 0.00000 -0.00007 0.00001 -0.00006 1.04712 D20 -3.14140 -0.00001 -0.00026 0.00000 -0.00026 3.14152 D21 -1.04748 0.00001 0.00022 0.00001 0.00023 -1.04725 D22 3.14130 0.00001 0.00019 0.00001 0.00020 3.14150 D23 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04729 D24 1.04663 0.00002 0.00048 0.00001 0.00049 1.04712 D25 -1.04714 -0.00001 -0.00008 0.00000 -0.00008 -1.04723 D26 1.04745 -0.00001 -0.00027 -0.00002 -0.00028 1.04717 D27 3.14138 0.00000 0.00021 0.00000 0.00021 3.14158 D28 1.04758 0.00000 -0.00054 0.00013 -0.00041 1.04718 D29 -1.04689 0.00000 -0.00043 0.00000 -0.00044 -1.04732 D30 -3.14116 0.00000 -0.00060 -0.00005 -0.00065 3.14138 D31 -3.14143 0.00000 -0.00031 0.00019 -0.00013 -3.14156 D32 1.04728 0.00000 -0.00021 0.00006 -0.00016 1.04713 D33 -1.04698 0.00000 -0.00038 0.00001 -0.00037 -1.04736 D34 -1.04703 0.00000 -0.00030 0.00021 -0.00009 -1.04713 D35 -3.14150 0.00000 -0.00020 0.00008 -0.00012 3.14156 D36 1.04741 0.00000 -0.00037 0.00003 -0.00034 1.04707 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.001539 0.000006 NO RMS Displacement 0.000528 0.000004 NO Predicted change in Energy=-1.296341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410241 0.929381 -1.483066 2 1 0 0.049857 1.961524 -1.490577 3 1 0 1.503463 0.933799 -1.490799 4 1 0 0.049733 0.419817 -2.380675 5 6 0 0.410247 0.929455 1.483132 6 1 0 0.049888 1.961615 1.490655 7 1 0 0.049817 0.419861 2.380743 8 1 0 1.503502 0.933819 1.490793 9 6 0 -2.011466 0.073161 -0.000236 10 1 0 -2.383910 -0.440734 -0.890428 11 1 0 -2.384177 -0.440797 0.889826 12 1 0 -2.384094 1.101014 -0.000322 13 6 0 0.410526 -1.639271 0.000214 14 1 0 1.503782 -1.647994 0.000170 15 1 0 0.050277 -2.161924 0.890374 16 1 0 0.050308 -2.161980 -0.889862 17 15 0 -0.195066 0.073154 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093275 0.000000 3 H 1.093259 1.780222 0.000000 4 H 1.093308 1.780206 1.780277 0.000000 5 C 2.966198 3.168278 3.168502 3.913911 0.000000 6 H 3.168340 2.981232 3.472514 4.167053 1.093283 7 H 3.913890 4.166994 4.167260 4.761418 1.093299 8 H 3.168450 3.472438 2.981592 4.167241 1.093290 9 C 2.965899 3.167977 3.913720 3.167838 2.966195 10 H 3.167920 3.471923 4.166709 2.980605 3.913888 11 H 3.913665 4.166772 4.761369 4.166624 3.168345 12 H 3.168011 2.980848 4.166843 3.471833 3.168345 13 C 2.966158 3.913855 3.168331 3.168382 2.966041 14 H 3.168388 4.167114 2.981383 3.472538 3.168317 15 H 3.913944 4.761486 4.167161 4.167151 3.168211 16 H 3.168273 4.167030 3.472266 2.981308 3.913773 17 P 1.816364 2.418247 2.418340 2.418262 1.816359 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780268 1.780270 0.000000 9 C 3.168311 3.168304 3.913936 0.000000 10 H 4.167039 4.167039 4.761468 1.093272 0.000000 11 H 3.472355 2.981257 4.167106 1.093288 1.780254 12 H 2.981261 3.472372 4.167107 1.093313 1.780246 13 C 3.913803 3.168131 3.168156 2.966222 3.168376 14 H 4.167088 3.472342 2.981227 3.913993 4.167108 15 H 4.167002 2.981075 3.472173 3.168528 3.472609 16 H 4.761395 4.166864 4.166924 3.168311 2.981292 17 P 2.418298 2.418229 2.418298 1.816399 2.418281 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.168299 3.913958 0.000000 14 H 4.167137 4.761578 1.093290 0.000000 15 H 2.981416 4.167285 1.093312 1.780243 0.000000 16 H 3.472243 4.167100 1.093259 1.780147 1.780235 17 P 2.418272 2.418334 1.816355 2.418354 2.418353 16 17 16 H 0.000000 17 P 2.418262 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023460 0.353215 1.458373 2 1 0 -1.688169 -0.490948 1.660366 3 1 0 -0.385162 0.520426 2.330055 4 1 0 -1.627149 1.247541 1.282125 5 6 0 0.996984 -1.487249 0.305625 6 1 0 0.342523 -2.340749 0.501803 7 1 0 1.616196 -1.706750 -0.568273 8 1 0 1.645810 -1.329543 1.171325 9 6 0 -1.072617 -0.275327 -1.439744 10 1 0 -1.676427 0.615920 -1.630371 11 1 0 -0.463909 -0.488649 -2.322493 12 1 0 -1.737642 -1.122653 -1.252356 13 6 0 1.099025 1.409343 -0.324249 14 1 0 1.748269 1.581899 0.538299 15 1 0 1.718921 1.204539 -1.201241 16 1 0 0.506329 2.309153 -0.509369 17 15 0 0.000054 -0.000006 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093803 3.3089992 3.3088175 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6821878660 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.760004 0.647944 -0.050498 -0.003516 Ang= 81.07 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009350 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012388 -0.000015754 -0.000003341 2 1 -0.000002048 0.000013961 -0.000002292 3 1 0.000018754 -0.000002514 -0.000001459 4 1 0.000009169 0.000002649 0.000005817 5 6 -0.000013080 -0.000008459 0.000004583 6 1 0.000001849 0.000005212 -0.000000533 7 1 0.000004221 0.000004315 0.000000155 8 1 0.000000176 0.000001588 0.000000301 9 6 0.000019211 0.000000481 0.000014924 10 1 -0.000005666 -0.000009285 -0.000007048 11 1 -0.000012773 0.000004137 -0.000000604 12 1 0.000006044 -0.000014562 0.000007642 13 6 0.000008183 -0.000019848 0.000015981 14 1 0.000003707 0.000008795 0.000006602 15 1 0.000000954 0.000009227 -0.000008903 16 1 -0.000014014 -0.000009262 -0.000017032 17 15 -0.000012299 0.000029318 -0.000014792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029318 RMS 0.000010386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023440 RMS 0.000007054 Search for a local minimum. Step number 88 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 8.54D-07 DEPred=-1.30D-07 R=-6.59D+00 Trust test=-6.59D+00 RLast= 3.56D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 -1 ITU= -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 0 ITU= -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 0 ITU= 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 0 ITU= 0 0 1 Eigenvalues --- 0.00245 0.00334 0.00521 0.00833 0.03023 Eigenvalues --- 0.03911 0.04267 0.05220 0.05647 0.06325 Eigenvalues --- 0.06543 0.07238 0.08199 0.08544 0.10323 Eigenvalues --- 0.10898 0.11710 0.12870 0.13774 0.14625 Eigenvalues --- 0.15026 0.15859 0.18331 0.18835 0.19145 Eigenvalues --- 0.20073 0.23782 0.24029 0.26622 0.27968 Eigenvalues --- 0.32092 0.34026 0.37483 0.38011 0.39057 Eigenvalues --- 0.41118 0.42202 0.44779 0.48007 0.49600 Eigenvalues --- 0.53295 0.59831 0.62879 0.82947 1.15737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-9.30712682D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.20959 0.05977 0.11060 0.00875 0.61128 Iteration 1 RMS(Cart)= 0.00012477 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R2 2.06596 0.00002 0.00006 0.00001 0.00006 2.06602 R3 2.06605 -0.00001 -0.00002 -0.00001 -0.00003 2.06602 R4 3.43243 0.00000 0.00003 -0.00003 0.00000 3.43243 R5 2.06601 0.00000 0.00000 0.00002 0.00003 2.06603 R6 2.06604 0.00000 -0.00003 0.00001 -0.00002 2.06602 R7 2.06602 0.00000 0.00001 0.00001 0.00001 2.06603 R8 3.43242 0.00000 0.00005 -0.00004 0.00000 3.43242 R9 2.06599 0.00001 0.00004 0.00001 0.00004 2.06603 R10 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06602 R11 2.06606 -0.00002 -0.00005 0.00000 -0.00005 2.06601 R12 3.43250 -0.00001 -0.00003 -0.00003 -0.00005 3.43244 R13 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06606 -0.00001 -0.00004 0.00000 -0.00004 2.06602 R15 2.06596 0.00002 0.00006 0.00003 0.00008 2.06604 R16 3.43241 0.00001 0.00005 0.00003 0.00008 3.43249 A1 1.90261 0.00000 -0.00002 0.00003 0.00001 1.90263 A2 1.90253 0.00000 0.00008 -0.00001 0.00007 1.90259 A3 1.91856 0.00001 0.00002 0.00002 0.00004 1.91860 A4 1.90266 0.00000 -0.00004 -0.00005 -0.00009 1.90257 A5 1.91869 0.00000 -0.00008 0.00000 -0.00008 1.91861 A6 1.91855 0.00000 0.00005 0.00001 0.00005 1.91860 A7 1.90259 0.00000 0.00000 0.00002 0.00002 1.90260 A8 1.90264 0.00000 -0.00002 -0.00005 -0.00007 1.90257 A9 1.91862 0.00000 0.00001 0.00001 0.00002 1.91864 A10 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A11 1.91852 0.00001 0.00006 0.00001 0.00007 1.91859 A12 1.91862 0.00000 -0.00002 0.00001 -0.00001 1.91861 A13 1.90263 -0.00001 -0.00004 0.00003 -0.00001 1.90263 A14 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A15 1.91856 0.00000 -0.00004 0.00001 -0.00002 1.91854 A16 1.90269 -0.00001 -0.00005 -0.00004 -0.00009 1.90260 A17 1.91854 0.00002 0.00010 0.00002 0.00012 1.91866 A18 1.91859 -0.00001 0.00002 0.00000 0.00002 1.91862 A19 1.90256 0.00001 0.00004 0.00000 0.00004 1.90260 A20 1.90248 0.00001 0.00011 0.00002 0.00013 1.90261 A21 1.91869 -0.00001 -0.00008 -0.00003 -0.00012 1.91858 A22 1.90259 0.00000 0.00000 0.00006 0.00005 1.90264 A23 1.91867 -0.00001 -0.00007 0.00000 -0.00007 1.91860 A24 1.91860 0.00000 0.00000 -0.00004 -0.00003 1.91857 A25 1.91072 0.00000 -0.00008 0.00003 -0.00005 1.91067 A26 1.91040 0.00002 0.00016 -0.00001 0.00015 1.91056 A27 1.91069 -0.00001 -0.00003 -0.00003 -0.00006 1.91063 A28 1.91069 -0.00001 -0.00002 -0.00001 -0.00002 1.91067 A29 1.91058 0.00001 0.00003 -0.00001 0.00002 1.91060 A30 1.91072 -0.00001 -0.00007 0.00002 -0.00004 1.91068 D1 -1.04711 0.00000 0.00002 0.00001 0.00003 -1.04708 D2 1.04727 0.00000 0.00005 0.00001 0.00006 1.04733 D3 -3.14152 0.00000 0.00005 0.00002 0.00007 -3.14146 D4 1.04734 0.00000 -0.00004 0.00006 0.00002 1.04735 D5 -3.14147 0.00000 -0.00001 0.00006 0.00005 -3.14142 D6 -1.04708 0.00000 -0.00001 0.00007 0.00006 -1.04702 D7 -3.14135 0.00000 -0.00012 0.00001 -0.00011 -3.14147 D8 -1.04698 0.00000 -0.00009 0.00001 -0.00008 -1.04705 D9 1.04742 -0.00001 -0.00009 0.00002 -0.00007 1.04735 D10 1.04712 0.00000 0.00006 0.00003 0.00009 1.04721 D11 -1.04709 -0.00001 -0.00008 0.00003 -0.00005 -1.04714 D12 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D13 3.14146 0.00001 0.00010 0.00007 0.00016 -3.14157 D14 1.04725 -0.00001 -0.00004 0.00007 0.00002 1.04727 D15 -1.04725 0.00000 0.00003 0.00004 0.00007 -1.04718 D16 -1.04735 0.00001 0.00009 0.00008 0.00018 -1.04717 D17 -3.14155 -0.00001 -0.00005 0.00008 0.00004 -3.14152 D18 1.04713 0.00000 0.00003 0.00006 0.00009 1.04722 D19 1.04712 0.00000 0.00002 -0.00015 -0.00013 1.04700 D20 3.14152 0.00000 0.00002 -0.00013 -0.00011 3.14141 D21 -1.04725 0.00000 0.00000 -0.00013 -0.00012 -1.04737 D22 3.14150 0.00000 0.00002 -0.00009 -0.00007 3.14142 D23 -1.04729 0.00000 0.00001 -0.00007 -0.00006 -1.04735 D24 1.04712 0.00000 0.00000 -0.00006 -0.00007 1.04706 D25 -1.04723 0.00000 0.00003 -0.00012 -0.00009 -1.04732 D26 1.04717 0.00000 0.00002 -0.00010 -0.00008 1.04709 D27 3.14158 0.00000 0.00001 -0.00009 -0.00009 3.14150 D28 1.04718 0.00000 -0.00007 -0.00004 -0.00011 1.04706 D29 -1.04732 0.00000 0.00002 -0.00005 -0.00003 -1.04735 D30 3.14138 0.00001 0.00007 -0.00006 0.00001 3.14139 D31 -3.14156 -0.00001 -0.00012 -0.00007 -0.00018 3.14144 D32 1.04713 0.00000 -0.00002 -0.00008 -0.00010 1.04703 D33 -1.04736 0.00001 0.00002 -0.00008 -0.00006 -1.04742 D34 -1.04713 -0.00001 -0.00016 -0.00002 -0.00018 -1.04731 D35 3.14156 0.00000 -0.00006 -0.00003 -0.00010 3.14146 D36 1.04707 0.00000 -0.00002 -0.00004 -0.00006 1.04702 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-1.188736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410315 0.929372 -1.483052 2 1 0 0.050030 1.961566 -1.490598 3 1 0 1.503573 0.933666 -1.490658 4 1 0 0.049953 0.419816 -2.380703 5 6 0 0.410203 0.929490 1.483092 6 1 0 0.049831 1.961658 1.490632 7 1 0 0.049896 0.419906 2.380746 8 1 0 1.503465 0.933942 1.490680 9 6 0 -2.011495 0.073096 -0.000152 10 1 0 -2.383952 -0.440721 -0.890412 11 1 0 -2.384258 -0.440917 0.889858 12 1 0 -2.384186 1.100898 -0.000126 13 6 0 0.410487 -1.639292 0.000152 14 1 0 1.503744 -1.647886 0.000054 15 1 0 0.050312 -2.161856 0.890371 16 1 0 0.050136 -2.162008 -0.889919 17 15 0 -0.195124 0.073171 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093293 1.780271 0.000000 4 H 1.093292 1.780248 1.780234 0.000000 5 C 2.966144 3.168239 3.168385 3.913881 0.000000 6 H 3.168337 2.981230 3.472496 4.167075 1.093296 7 H 3.913872 4.167016 4.167121 4.761450 1.093288 8 H 3.168293 3.472248 2.981338 4.167090 1.093298 9 C 2.966035 3.168222 3.913808 3.168092 2.966150 10 H 3.168013 3.472099 4.166783 2.980836 3.913860 11 H 3.913826 4.167043 4.761467 4.166871 3.168431 12 H 3.168237 2.981218 4.167051 3.472183 3.168268 13 C 2.966131 3.913878 3.168196 3.168341 2.966100 14 H 3.168193 4.166949 2.981045 3.472305 3.168296 15 H 3.913876 4.761472 4.166956 4.167128 3.168163 16 H 3.168307 4.167095 3.472256 2.981317 3.913846 17 P 1.816364 2.418288 2.418302 2.418291 1.816361 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780240 1.780256 0.000000 9 C 3.168307 3.168326 3.913896 0.000000 10 H 4.167025 4.167106 4.761440 1.093295 0.000000 11 H 3.472475 2.981421 4.167207 1.093289 1.780270 12 H 2.981225 3.472327 4.167038 1.093286 1.780224 13 C 3.913879 3.168209 3.168250 2.966188 3.168369 14 H 4.167073 3.472338 2.981242 3.913909 4.167056 15 H 4.166975 2.981059 3.472174 3.168452 3.472626 16 H 4.761476 4.166957 4.167053 3.168233 2.981210 17 P 2.418320 2.418275 2.418297 1.816371 2.418253 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168324 3.913928 0.000000 14 H 4.167143 4.761492 1.093291 0.000000 15 H 2.981403 4.167172 1.093292 1.780251 0.000000 16 H 3.472180 4.167039 1.093303 1.780266 1.780290 17 P 2.418343 2.418308 1.816396 2.418303 2.418323 16 17 16 H 0.000000 17 P 2.418305 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865491 0.573886 1.490202 2 1 0 -1.513237 -0.219055 1.873550 3 1 0 -0.139672 0.844963 2.261559 4 1 0 -1.476259 1.448994 1.252642 5 6 0 1.010138 -1.453316 0.408315 6 1 0 0.371883 -2.256571 0.786085 7 1 0 1.534744 -1.805106 -0.484048 8 1 0 1.745507 -1.192731 1.174231 9 6 0 -1.216742 -0.446480 -1.272558 10 1 0 -1.829279 0.423531 -1.523900 11 1 0 -0.703589 -0.793064 -2.173576 12 1 0 -1.866300 -1.244627 -0.903356 13 6 0 1.072092 1.325926 -0.625960 14 1 0 1.807672 1.600731 0.134756 15 1 0 1.597135 0.988172 -1.523479 16 1 0 0.471245 2.204903 -0.874347 17 15 0 0.000011 -0.000016 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091743 3.3090333 3.3089453 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815041246 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.996252 0.069509 -0.050871 0.007876 Ang= 9.92 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008635 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005803 -0.000003125 -0.000002185 2 1 0.000000703 0.000000995 -0.000002257 3 1 -0.000001485 0.000003845 0.000001949 4 1 -0.000000256 0.000002330 -0.000002989 5 6 0.000003889 0.000008126 0.000003914 6 1 -0.000001063 -0.000002648 0.000000461 7 1 -0.000000745 -0.000001008 0.000004826 8 1 -0.000003338 -0.000003570 -0.000001368 9 6 0.000009346 -0.000013407 -0.000006462 10 1 0.000002144 -0.000005566 0.000006199 11 1 0.000005116 0.000000159 0.000002120 12 1 -0.000002219 0.000005282 0.000000317 13 6 0.000002842 -0.000000799 -0.000008911 14 1 -0.000000504 0.000000609 0.000002634 15 1 -0.000000308 -0.000001677 -0.000000063 16 1 0.000005301 -0.000000941 0.000006542 17 15 -0.000025226 0.000011394 -0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025226 RMS 0.000005689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014386 RMS 0.000003605 Search for a local minimum. Step number 89 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 7.15D-07 DEPred=-1.19D-08 R=-6.02D+01 Trust test=-6.02D+01 RLast= 6.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 1 ITU= -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 0 ITU= 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 -1 ITU= 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 0 ITU= 0 0 0 Eigenvalues --- 0.00223 0.00294 0.00668 0.01469 0.03570 Eigenvalues --- 0.03932 0.04802 0.05506 0.05882 0.06262 Eigenvalues --- 0.06627 0.07749 0.08752 0.09585 0.10766 Eigenvalues --- 0.11448 0.12115 0.13325 0.14510 0.14921 Eigenvalues --- 0.16389 0.16750 0.18703 0.20012 0.21402 Eigenvalues --- 0.22485 0.23989 0.25644 0.29100 0.29701 Eigenvalues --- 0.32867 0.35240 0.38087 0.38713 0.41318 Eigenvalues --- 0.42499 0.44055 0.45570 0.49198 0.51387 Eigenvalues --- 0.54199 0.61070 0.72126 0.85398 1.18193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.98372627D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87616 0.04118 0.02803 0.04936 0.00527 Iteration 1 RMS(Cart)= 0.00005359 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 -0.00001 -0.00001 2.06602 R4 3.43243 0.00001 0.00001 0.00001 0.00002 3.43245 R5 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R6 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43242 0.00001 0.00001 0.00002 0.00003 3.43245 R9 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R10 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R11 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R12 3.43244 -0.00001 0.00001 -0.00004 -0.00003 3.43241 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R14 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R15 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06604 R16 3.43249 0.00001 0.00000 0.00000 0.00000 3.43249 A1 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A2 1.90259 0.00000 0.00001 0.00000 0.00000 1.90260 A3 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A4 1.90257 0.00000 0.00001 -0.00002 -0.00001 1.90256 A5 1.91861 0.00000 0.00000 -0.00001 -0.00002 1.91859 A6 1.91860 0.00000 0.00000 0.00003 0.00002 1.91862 A7 1.90260 0.00000 -0.00001 0.00001 0.00001 1.90261 A8 1.90257 0.00000 0.00001 -0.00002 -0.00001 1.90256 A9 1.91864 0.00000 0.00001 0.00001 0.00001 1.91865 A10 1.90260 0.00000 0.00000 0.00000 0.00001 1.90261 A11 1.91859 0.00000 -0.00001 0.00000 0.00000 1.91858 A12 1.91861 -0.00001 -0.00001 -0.00001 -0.00002 1.91859 A13 1.90263 0.00000 -0.00001 0.00000 0.00000 1.90262 A14 1.90256 0.00000 0.00000 0.00001 0.00001 1.90257 A15 1.91854 0.00000 -0.00002 0.00003 0.00001 1.91855 A16 1.90260 0.00000 0.00001 -0.00003 -0.00002 1.90258 A17 1.91866 -0.00001 0.00001 -0.00002 -0.00001 1.91865 A18 1.91862 0.00000 0.00001 0.00000 0.00001 1.91863 A19 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A20 1.90261 0.00000 0.00000 0.00003 0.00002 1.90263 A21 1.91858 0.00000 0.00001 -0.00002 -0.00001 1.91857 A22 1.90264 0.00000 -0.00001 0.00000 -0.00001 1.90264 A23 1.91860 0.00000 -0.00001 -0.00002 -0.00002 1.91858 A24 1.91857 0.00001 0.00001 0.00002 0.00003 1.91860 A25 1.91067 0.00000 -0.00001 0.00000 -0.00001 1.91066 A26 1.91056 0.00001 0.00000 0.00005 0.00005 1.91060 A27 1.91063 0.00000 0.00002 -0.00001 0.00001 1.91064 A28 1.91067 0.00000 0.00001 0.00001 0.00002 1.91069 A29 1.91060 0.00000 0.00000 -0.00003 -0.00003 1.91057 A30 1.91068 0.00000 -0.00001 -0.00002 -0.00003 1.91065 D1 -1.04708 0.00000 0.00002 -0.00008 -0.00006 -1.04714 D2 1.04733 0.00000 0.00002 -0.00004 -0.00002 1.04731 D3 -3.14146 0.00000 0.00002 -0.00004 -0.00002 -3.14148 D4 1.04735 0.00000 0.00001 -0.00009 -0.00008 1.04727 D5 -3.14142 0.00000 0.00001 -0.00005 -0.00004 -3.14146 D6 -1.04702 0.00000 0.00001 -0.00005 -0.00004 -1.04706 D7 -3.14147 0.00000 0.00002 -0.00010 -0.00009 -3.14155 D8 -1.04705 0.00000 0.00002 -0.00006 -0.00004 -1.04710 D9 1.04735 0.00000 0.00001 -0.00006 -0.00005 1.04730 D10 1.04721 0.00000 0.00002 0.00004 0.00006 1.04726 D11 -1.04714 -0.00001 0.00002 -0.00003 0.00000 -1.04714 D12 -3.14159 0.00000 0.00004 0.00001 0.00004 -3.14154 D13 -3.14157 0.00000 0.00002 0.00006 0.00007 -3.14149 D14 1.04727 0.00000 0.00002 -0.00001 0.00001 1.04729 D15 -1.04718 0.00000 0.00003 0.00003 0.00006 -1.04712 D16 -1.04717 0.00000 0.00001 0.00006 0.00007 -1.04711 D17 -3.14152 -0.00001 0.00001 -0.00001 0.00001 -3.14151 D18 1.04722 0.00000 0.00003 0.00003 0.00005 1.04727 D19 1.04700 0.00000 0.00001 0.00004 0.00005 1.04705 D20 3.14141 0.00001 0.00001 0.00007 0.00008 3.14149 D21 -1.04737 0.00000 0.00000 0.00003 0.00003 -1.04734 D22 3.14142 0.00000 0.00000 0.00005 0.00005 3.14148 D23 -1.04735 0.00000 -0.00001 0.00009 0.00008 -1.04727 D24 1.04706 0.00000 -0.00002 0.00005 0.00003 1.04709 D25 -1.04732 0.00000 0.00002 0.00001 0.00003 -1.04729 D26 1.04709 0.00000 0.00001 0.00004 0.00006 1.04715 D27 3.14150 0.00000 0.00000 0.00000 0.00001 3.14150 D28 1.04706 0.00000 0.00002 0.00003 0.00005 1.04711 D29 -1.04735 0.00000 0.00002 0.00006 0.00008 -1.04728 D30 3.14139 0.00000 0.00002 0.00007 0.00009 3.14148 D31 3.14144 0.00000 0.00002 0.00000 0.00002 3.14146 D32 1.04703 0.00000 0.00002 0.00003 0.00004 1.04707 D33 -1.04742 0.00000 0.00002 0.00004 0.00006 -1.04736 D34 -1.04731 0.00000 0.00001 0.00000 0.00001 -1.04730 D35 3.14146 0.00000 0.00001 0.00003 0.00004 3.14150 D36 1.04702 0.00000 0.00001 0.00005 0.00005 1.04707 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.473969D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410329 0.929397 -1.483069 2 1 0 0.050033 1.961589 -1.490640 3 1 0 1.503586 0.933715 -1.490613 4 1 0 0.050038 0.419836 -2.380743 5 6 0 0.410221 0.929480 1.483082 6 1 0 0.049847 1.961646 1.490674 7 1 0 0.049956 0.419854 2.380731 8 1 0 1.503483 0.933943 1.490617 9 6 0 -2.011502 0.073072 -0.000151 10 1 0 -2.383972 -0.440797 -0.890370 11 1 0 -2.384232 -0.440910 0.889898 12 1 0 -2.384230 1.100863 -0.000146 13 6 0 0.410451 -1.639278 0.000151 14 1 0 1.503703 -1.647865 0.000131 15 1 0 0.050224 -2.161815 0.890362 16 1 0 0.050142 -2.162020 -0.889922 17 15 0 -0.195148 0.073190 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093291 1.780264 0.000000 4 H 1.093289 1.780249 1.780226 0.000000 5 C 2.966151 3.168281 3.168332 3.913900 0.000000 6 H 3.168380 2.981314 3.472473 4.167139 1.093294 7 H 3.913880 4.167069 4.167061 4.761474 1.093290 8 H 3.168252 3.472242 2.981230 4.167042 1.093297 9 C 2.966076 3.168278 3.913825 3.168188 2.966168 10 H 3.168097 3.472198 4.166854 2.980990 3.913878 11 H 3.913858 4.167086 4.761465 4.166971 3.168407 12 H 3.168284 2.981285 4.167079 3.472277 3.168326 13 C 2.966149 3.913899 3.168220 3.168361 2.966075 14 H 3.168222 4.166979 2.981086 3.472332 3.168210 15 H 3.913879 4.761474 4.166967 4.167140 3.168125 16 H 3.168347 4.167135 3.472305 2.981364 3.913844 17 P 1.816373 2.418304 2.418294 2.418316 1.816374 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780233 1.780261 0.000000 9 C 3.168348 3.168354 3.913900 0.000000 10 H 4.167082 4.167113 4.761440 1.093291 0.000000 11 H 3.472455 2.981404 4.167183 1.093294 1.780268 12 H 2.981312 3.472407 4.167080 1.093289 1.780229 13 C 3.913866 3.168145 3.168229 2.966143 3.168309 14 H 4.167012 3.472190 2.981155 3.913859 4.167016 15 H 4.166930 2.980976 3.472173 3.168351 3.472495 16 H 4.761497 4.166923 4.167032 3.168234 2.981195 17 P 2.418342 2.418285 2.418297 1.816355 2.418244 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168278 3.913901 0.000000 14 H 4.167069 4.761463 1.093286 0.000000 15 H 2.981290 4.167090 1.093290 1.780241 0.000000 16 H 3.472198 4.167047 1.093303 1.780277 1.780284 17 P 2.418325 2.418304 1.816396 2.418289 2.418302 16 17 16 H 0.000000 17 P 2.418326 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973097 -1.402189 0.621410 2 1 0 -1.507043 -1.880253 -0.204209 3 1 0 -0.311954 -2.135892 1.090300 4 1 0 -1.699179 -1.053426 1.360632 5 6 0 1.201446 -0.592956 -1.226443 6 1 0 0.678576 -1.066813 -2.061524 7 1 0 1.791639 0.245630 -1.605557 8 1 0 1.873603 -1.322649 -0.767040 9 6 0 -1.109856 1.210630 -0.775759 10 1 0 -1.836628 1.572532 -0.043560 11 1 0 -0.531550 2.058473 -1.152608 12 1 0 -1.644530 0.745972 -1.608523 13 6 0 0.881528 0.784522 1.380818 14 1 0 1.552037 0.061828 1.853476 15 1 0 1.470147 1.630011 1.014814 16 1 0 0.164944 1.144515 2.123935 17 15 0 -0.000012 0.000002 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091556 3.3090027 3.3089794 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813477263 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.748377 -0.659152 0.056689 -0.047295 Ang= -83.10 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011022 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002338 0.000000644 0.000002509 2 1 0.000002652 -0.000004527 0.000001315 3 1 -0.000001689 0.000005904 0.000001664 4 1 -0.000003340 -0.000000580 -0.000004604 5 6 0.000013318 0.000010558 0.000005485 6 1 -0.000002712 -0.000000282 0.000004975 7 1 0.000001681 -0.000000571 0.000005384 8 1 -0.000003244 -0.000005393 -0.000002240 9 6 0.000004125 0.000000261 0.000006005 10 1 -0.000002089 -0.000005830 0.000003533 11 1 0.000009027 0.000002198 -0.000001314 12 1 -0.000000282 0.000002550 0.000000191 13 6 -0.000003137 0.000005839 -0.000007122 14 1 0.000003997 -0.000002590 -0.000001134 15 1 -0.000001765 -0.000002656 -0.000000283 16 1 0.000001495 0.000002945 0.000006680 17 15 -0.000020375 -0.000008470 -0.000021044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021044 RMS 0.000006031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016154 RMS 0.000003740 Search for a local minimum. Step number 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -2.39D-06 DEPred=-2.47D-09 R= 9.65D+02 TightC=F SS= 1.41D+00 RLast= 3.31D-04 DXNew= 8.4090D-02 9.9401D-04 Trust test= 9.65D+02 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 1 ITU= 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 -1 ITU= 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 1 ITU= -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 1 ITU= 0 0 0 Eigenvalues --- 0.00029 0.00251 0.00633 0.00739 0.01934 Eigenvalues --- 0.02975 0.03760 0.04652 0.05247 0.06001 Eigenvalues --- 0.06453 0.07170 0.08033 0.09036 0.09381 Eigenvalues --- 0.10973 0.11826 0.12361 0.12805 0.13472 Eigenvalues --- 0.15210 0.15913 0.17606 0.19725 0.20958 Eigenvalues --- 0.22234 0.25148 0.25555 0.26379 0.29425 Eigenvalues --- 0.33081 0.34586 0.37643 0.38548 0.39122 Eigenvalues --- 0.42838 0.44261 0.46640 0.48821 0.54664 Eigenvalues --- 0.57668 0.60880 0.69287 0.94811 1.41449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-3.72005488D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.61523 -1.68573 0.33247 0.19527 0.54276 Iteration 1 RMS(Cart)= 0.00139051 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 -0.00001 0.00003 -0.00006 -0.00004 2.06599 R2 2.06602 0.00000 0.00002 0.00002 0.00004 2.06606 R3 2.06602 0.00000 0.00004 -0.00001 0.00002 2.06604 R4 3.43245 0.00000 0.00012 -0.00012 -0.00001 3.43244 R5 2.06603 0.00000 -0.00006 0.00009 0.00003 2.06606 R6 2.06602 0.00000 -0.00005 0.00020 0.00015 2.06616 R7 2.06603 0.00000 -0.00002 0.00005 0.00003 2.06606 R8 3.43245 0.00002 0.00014 0.00020 0.00034 3.43279 R9 2.06602 0.00000 0.00001 -0.00021 -0.00020 2.06582 R10 2.06603 -0.00001 -0.00004 0.00026 0.00021 2.06624 R11 2.06602 0.00000 -0.00001 0.00019 0.00017 2.06619 R12 3.43241 -0.00001 0.00005 -0.00059 -0.00054 3.43187 R13 2.06601 0.00000 0.00003 -0.00033 -0.00030 2.06571 R14 2.06602 0.00000 0.00003 0.00003 0.00006 2.06608 R15 2.06604 -0.00001 0.00000 0.00012 0.00012 2.06616 R16 3.43249 0.00000 0.00001 -0.00001 0.00001 3.43250 A1 1.90262 0.00000 -0.00002 0.00003 0.00001 1.90262 A2 1.90260 0.00000 0.00007 -0.00016 -0.00009 1.90251 A3 1.91861 0.00000 -0.00003 -0.00018 -0.00021 1.91840 A4 1.90256 0.00000 0.00003 -0.00062 -0.00059 1.90198 A5 1.91859 0.00000 -0.00005 0.00020 0.00015 1.91874 A6 1.91862 0.00000 0.00000 0.00072 0.00072 1.91934 A7 1.90261 0.00000 -0.00004 0.00009 0.00005 1.90265 A8 1.90256 0.00000 0.00001 -0.00061 -0.00060 1.90196 A9 1.91865 0.00000 0.00003 0.00059 0.00063 1.91928 A10 1.90261 0.00000 -0.00003 0.00018 0.00015 1.90276 A11 1.91858 0.00000 0.00004 -0.00017 -0.00013 1.91845 A12 1.91859 -0.00001 -0.00001 -0.00009 -0.00010 1.91849 A13 1.90262 0.00000 -0.00004 0.00005 0.00001 1.90263 A14 1.90257 0.00000 0.00003 0.00047 0.00050 1.90307 A15 1.91855 0.00000 -0.00010 0.00032 0.00022 1.91877 A16 1.90258 0.00000 0.00003 -0.00056 -0.00053 1.90205 A17 1.91865 -0.00001 0.00004 -0.00016 -0.00012 1.91854 A18 1.91863 0.00000 0.00004 -0.00013 -0.00009 1.91855 A19 1.90259 0.00000 0.00001 -0.00005 -0.00004 1.90255 A20 1.90263 0.00000 -0.00001 0.00040 0.00040 1.90303 A21 1.91857 0.00000 0.00011 -0.00045 -0.00033 1.91823 A22 1.90264 0.00000 -0.00012 0.00011 -0.00001 1.90262 A23 1.91858 0.00000 -0.00009 -0.00030 -0.00039 1.91819 A24 1.91860 0.00000 0.00010 0.00029 0.00039 1.91899 A25 1.91066 0.00000 -0.00006 0.00006 -0.00001 1.91065 A26 1.91060 0.00001 -0.00004 0.00062 0.00059 1.91119 A27 1.91064 0.00000 0.00012 0.00043 0.00055 1.91119 A28 1.91069 0.00000 0.00006 0.00003 0.00009 1.91078 A29 1.91057 0.00000 0.00000 -0.00077 -0.00077 1.90980 A30 1.91065 0.00000 -0.00009 -0.00037 -0.00046 1.91019 D1 -1.04714 0.00000 0.00010 -0.00202 -0.00192 -1.04907 D2 1.04731 0.00000 0.00011 -0.00157 -0.00145 1.04586 D3 -3.14148 0.00000 0.00006 -0.00137 -0.00132 3.14039 D4 1.04727 0.00000 0.00002 -0.00197 -0.00195 1.04532 D5 -3.14146 0.00000 0.00004 -0.00152 -0.00148 3.14025 D6 -1.04706 0.00000 -0.00002 -0.00133 -0.00135 -1.04841 D7 -3.14155 0.00000 0.00002 -0.00216 -0.00213 3.13950 D8 -1.04710 0.00000 0.00004 -0.00171 -0.00167 -1.04876 D9 1.04730 0.00000 -0.00001 -0.00151 -0.00153 1.04577 D10 1.04726 0.00000 0.00019 0.00233 0.00252 1.04978 D11 -1.04714 0.00000 0.00023 0.00152 0.00175 -1.04539 D12 -3.14154 0.00000 0.00030 0.00242 0.00272 -3.13882 D13 -3.14149 0.00000 0.00018 0.00271 0.00288 -3.13861 D14 1.04729 0.00000 0.00022 0.00189 0.00211 1.04940 D15 -1.04712 0.00000 0.00029 0.00280 0.00309 -1.04403 D16 -1.04711 0.00000 0.00016 0.00277 0.00293 -1.04418 D17 -3.14151 0.00000 0.00020 0.00196 0.00216 -3.13936 D18 1.04727 0.00000 0.00027 0.00286 0.00313 1.05040 D19 1.04705 0.00000 0.00019 0.00075 0.00094 1.04799 D20 3.14149 0.00000 0.00014 0.00122 0.00135 -3.14034 D21 -1.04734 0.00000 0.00012 0.00007 0.00019 -1.04715 D22 3.14148 0.00000 0.00010 0.00092 0.00102 -3.14069 D23 -1.04727 0.00000 0.00004 0.00138 0.00143 -1.04584 D24 1.04709 0.00000 0.00003 0.00023 0.00026 1.04735 D25 -1.04729 0.00000 0.00019 0.00004 0.00024 -1.04705 D26 1.04715 0.00000 0.00014 0.00051 0.00065 1.04779 D27 3.14150 0.00000 0.00012 -0.00064 -0.00052 3.14098 D28 1.04711 0.00000 0.00023 0.00077 0.00099 1.04811 D29 -1.04728 0.00000 0.00022 0.00091 0.00113 -1.04614 D30 3.14148 0.00000 0.00020 0.00157 0.00177 -3.13994 D31 3.14146 0.00000 0.00024 0.00024 0.00049 -3.14124 D32 1.04707 0.00000 0.00024 0.00038 0.00063 1.04770 D33 -1.04736 0.00000 0.00022 0.00104 0.00126 -1.04609 D34 -1.04730 0.00000 0.00010 0.00037 0.00047 -1.04683 D35 3.14150 0.00000 0.00010 0.00051 0.00061 -3.14108 D36 1.04707 0.00000 0.00007 0.00117 0.00125 1.04831 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004375 0.000006 NO RMS Displacement 0.001391 0.000004 NO Predicted change in Energy=-4.100927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410570 0.929710 -1.483468 2 1 0 0.049089 1.961463 -1.491554 3 1 0 1.503846 0.935290 -1.490123 4 1 0 0.052197 0.419835 -2.381747 5 6 0 0.410461 0.929068 1.482822 6 1 0 0.048821 1.960789 1.492574 7 1 0 0.052246 0.417539 2.380303 8 1 0 1.503738 0.935524 1.488784 9 6 0 -2.011444 0.072989 -0.000321 10 1 0 -2.384250 -0.441583 -0.889861 11 1 0 -2.383773 -0.440330 0.890417 12 1 0 -2.384284 1.100836 -0.000340 13 6 0 0.409720 -1.639244 0.000429 14 1 0 1.502814 -1.647785 0.001943 15 1 0 0.048301 -2.161143 0.890569 16 1 0 0.050250 -2.162462 -0.889780 17 15 0 -0.195376 0.073404 -0.000645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093274 0.000000 3 H 1.093310 1.780267 0.000000 4 H 1.093301 1.780188 1.779879 0.000000 5 C 2.966290 3.169123 3.167639 3.914404 0.000000 6 H 3.170301 2.984127 3.473504 4.169521 1.093310 7 H 3.914006 4.168331 4.165982 4.762050 1.093367 8 H 3.166912 3.471450 2.978907 4.165802 1.093312 9 C 2.966454 3.167949 3.914120 3.170190 2.966177 10 H 3.169201 3.472434 4.168139 2.983963 3.913913 11 H 3.914166 4.166679 4.761605 4.169039 3.167639 12 H 3.168622 2.980889 4.167063 3.474378 3.168575 13 C 2.966728 3.914225 3.169713 3.168973 2.965421 14 H 3.169057 4.167795 2.983042 3.472941 3.166451 15 H 3.914163 4.761344 4.168238 4.167675 3.167228 16 H 3.169199 4.167599 3.474107 2.982319 3.913636 17 P 1.816368 2.418126 2.418418 2.418874 1.816555 6 7 8 9 10 6 H 0.000000 7 H 1.780364 0.000000 8 H 1.779878 1.780433 0.000000 9 C 3.168157 3.169369 3.913809 0.000000 10 H 4.167400 4.167562 4.761389 1.093183 0.000000 11 H 3.470660 2.981591 4.166984 1.093408 1.780279 12 H 2.981327 3.474338 4.166716 1.093380 1.780535 13 C 3.913692 3.165746 3.168834 2.965430 3.167535 14 H 4.166280 3.467897 2.980635 3.912936 4.166473 15 H 4.165662 2.978074 3.473544 3.166635 3.470465 16 H 4.762017 4.165315 4.167458 3.168431 2.981311 17 P 2.418999 2.418400 2.418395 1.816068 2.418075 11 12 13 14 15 11 H 0.000000 12 H 1.780067 0.000000 13 C 3.167503 3.913374 0.000000 14 H 4.165680 4.760719 1.093128 0.000000 15 H 2.979292 4.165536 1.093322 1.780113 0.000000 16 H 3.472651 4.167393 1.093365 1.780450 1.780351 17 P 2.418057 2.418043 1.816399 2.417922 2.418025 16 17 16 H 0.000000 17 P 2.418675 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766099 0.257041 0.339659 2 1 0 -2.318321 0.337712 -0.600443 3 1 0 -2.161531 -0.585124 0.913870 4 1 0 -1.905923 1.176305 0.914733 5 6 0 0.216699 -1.531294 -0.952334 6 1 0 -0.323526 -1.461250 -1.900268 7 1 0 1.277987 -1.694592 -1.158376 8 1 0 -0.170874 -2.381241 -0.384260 9 6 0 0.643560 1.404006 -0.955665 10 1 0 0.517761 2.330085 -0.388565 11 1 0 1.706513 1.256037 -1.164891 12 1 0 0.103308 1.489364 -1.902408 13 6 0 0.906272 -0.130033 1.568514 14 1 0 0.525600 -0.974197 2.149380 15 1 0 1.970573 -0.284382 1.371556 16 1 0 0.780956 0.787846 2.149238 17 15 0 -0.000341 0.000341 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100908 3.3091445 3.3080244 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6823312013 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.856050 0.040266 0.104892 0.504535 Ang= 62.25 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008020 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028409 -0.000003067 -0.000051416 2 1 0.000008368 0.000020495 -0.000002051 3 1 -0.000006846 0.000008872 0.000046657 4 1 -0.000055744 -0.000024201 0.000040108 5 6 -0.000003951 0.000027244 -0.000016584 6 1 -0.000042594 -0.000024264 -0.000024462 7 1 0.000020407 0.000024981 -0.000046606 8 1 -0.000004868 -0.000047590 0.000008594 9 6 -0.000120035 0.000113245 0.000148859 10 1 -0.000038104 -0.000003281 -0.000059670 11 1 0.000041835 0.000003045 -0.000064721 12 1 -0.000002881 -0.000056135 -0.000048788 13 6 -0.000094717 0.000012276 -0.000025683 14 1 0.000106868 -0.000045706 -0.000027168 15 1 0.000010800 -0.000007995 -0.000016751 16 1 0.000030487 0.000036687 0.000038632 17 15 0.000122566 -0.000034604 0.000101050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148859 RMS 0.000052722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119167 RMS 0.000034868 Search for a local minimum. Step number 91 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 3.00D-06 DEPred=-4.10D-08 R=-7.32D+01 Trust test=-7.32D+01 RLast= 1.04D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 -1 ITU= 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 1 ITU= -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 1 ITU= 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00156 0.00294 0.00522 0.00913 0.02120 Eigenvalues --- 0.03182 0.03755 0.04630 0.05258 0.05672 Eigenvalues --- 0.05998 0.06606 0.07169 0.08366 0.09614 Eigenvalues --- 0.10787 0.11568 0.11744 0.13035 0.13179 Eigenvalues --- 0.15149 0.15679 0.16871 0.17121 0.18911 Eigenvalues --- 0.20606 0.22156 0.24057 0.25031 0.27502 Eigenvalues --- 0.30441 0.34896 0.36560 0.36674 0.38457 Eigenvalues --- 0.40447 0.42714 0.43238 0.48057 0.49540 Eigenvalues --- 0.54427 0.59562 0.65279 0.77834 1.13821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-2.13432835D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.06586 0.65595 -0.07198 0.31532 0.03485 Iteration 1 RMS(Cart)= 0.00134330 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00002 0.00002 0.00003 0.00005 2.06604 R2 2.06606 -0.00001 -0.00005 0.00002 -0.00003 2.06603 R3 2.06604 0.00000 -0.00001 -0.00002 -0.00003 2.06601 R4 3.43244 -0.00003 0.00000 0.00007 0.00008 3.43252 R5 2.06606 -0.00001 -0.00004 0.00001 -0.00004 2.06602 R6 2.06616 -0.00006 -0.00013 0.00000 -0.00013 2.06603 R7 2.06606 -0.00001 -0.00003 -0.00002 -0.00005 2.06601 R8 3.43279 -0.00008 -0.00033 0.00013 -0.00020 3.43259 R9 2.06582 0.00006 0.00018 0.00006 0.00024 2.06605 R10 2.06624 -0.00007 -0.00021 -0.00003 -0.00023 2.06601 R11 2.06619 -0.00005 -0.00014 -0.00004 -0.00018 2.06601 R12 3.43187 0.00012 0.00053 -0.00004 0.00050 3.43237 R13 2.06571 0.00011 0.00028 0.00006 0.00034 2.06605 R14 2.06608 -0.00001 -0.00004 -0.00004 -0.00008 2.06600 R15 2.06616 -0.00006 -0.00014 -0.00001 -0.00015 2.06601 R16 3.43250 0.00002 -0.00003 -0.00006 -0.00010 3.43240 A1 1.90262 0.00000 -0.00001 -0.00013 -0.00014 1.90248 A2 1.90251 0.00002 0.00007 0.00003 0.00010 1.90261 A3 1.91840 0.00003 0.00017 0.00003 0.00020 1.91860 A4 1.90198 0.00007 0.00059 0.00012 0.00070 1.90268 A5 1.91874 -0.00004 -0.00011 -0.00013 -0.00024 1.91850 A6 1.91934 -0.00009 -0.00070 0.00009 -0.00061 1.91873 A7 1.90265 0.00002 -0.00005 -0.00009 -0.00013 1.90252 A8 1.90196 0.00005 0.00059 0.00017 0.00076 1.90272 A9 1.91928 -0.00006 -0.00059 -0.00005 -0.00064 1.91863 A10 1.90276 -0.00001 -0.00015 -0.00003 -0.00018 1.90258 A11 1.91845 0.00001 0.00010 0.00007 0.00017 1.91861 A12 1.91849 -0.00001 0.00010 -0.00006 0.00004 1.91853 A13 1.90263 0.00000 -0.00002 -0.00006 -0.00008 1.90255 A14 1.90307 -0.00004 -0.00047 0.00000 -0.00047 1.90260 A15 1.91877 0.00001 -0.00021 0.00003 -0.00018 1.91858 A16 1.90205 0.00002 0.00052 0.00006 0.00058 1.90263 A17 1.91854 -0.00003 0.00008 -0.00008 0.00001 1.91854 A18 1.91855 0.00004 0.00009 0.00005 0.00014 1.91869 A19 1.90255 -0.00002 0.00003 0.00000 0.00003 1.90258 A20 1.90303 -0.00003 -0.00041 0.00008 -0.00033 1.90270 A21 1.91823 0.00006 0.00035 0.00003 0.00038 1.91861 A22 1.90262 0.00000 0.00000 -0.00014 -0.00014 1.90248 A23 1.91819 0.00002 0.00039 -0.00001 0.00038 1.91857 A24 1.91899 -0.00003 -0.00036 0.00003 -0.00032 1.91867 A25 1.91065 0.00001 0.00003 -0.00011 -0.00008 1.91057 A26 1.91119 -0.00001 -0.00061 0.00021 -0.00040 1.91079 A27 1.91119 -0.00003 -0.00049 -0.00008 -0.00057 1.91062 A28 1.91078 -0.00002 -0.00008 0.00000 -0.00008 1.91070 A29 1.90980 0.00002 0.00071 0.00011 0.00081 1.91061 A30 1.91019 0.00003 0.00045 -0.00012 0.00032 1.91051 D1 -1.04907 0.00001 0.00183 0.00003 0.00186 -1.04721 D2 1.04586 -0.00001 0.00138 0.00008 0.00146 1.04732 D3 3.14039 0.00000 0.00125 0.00001 0.00126 -3.14153 D4 1.04532 0.00001 0.00185 -0.00020 0.00166 1.04698 D5 3.14025 -0.00001 0.00140 -0.00014 0.00126 3.14150 D6 -1.04841 0.00000 0.00127 -0.00021 0.00106 -1.04735 D7 3.13950 0.00002 0.00207 -0.00008 0.00199 3.14149 D8 -1.04876 -0.00001 0.00162 -0.00002 0.00160 -1.04717 D9 1.04577 0.00001 0.00149 -0.00009 0.00140 1.04717 D10 1.04978 0.00001 -0.00237 -0.00008 -0.00246 1.04733 D11 -1.04539 0.00003 -0.00160 -0.00027 -0.00187 -1.04726 D12 -3.13882 -0.00001 -0.00253 -0.00018 -0.00271 -3.14153 D13 -3.13861 -0.00001 -0.00274 -0.00018 -0.00292 -3.14153 D14 1.04940 0.00002 -0.00196 -0.00036 -0.00233 1.04707 D15 -1.04403 -0.00003 -0.00289 -0.00028 -0.00317 -1.04720 D16 -1.04418 -0.00001 -0.00280 -0.00022 -0.00301 -1.04719 D17 -3.13936 0.00001 -0.00202 -0.00040 -0.00242 3.14141 D18 1.05040 -0.00003 -0.00295 -0.00032 -0.00327 1.04713 D19 1.04799 -0.00001 -0.00085 0.00026 -0.00059 1.04740 D20 -3.14034 -0.00002 -0.00124 0.00025 -0.00099 -3.14133 D21 -1.04715 0.00002 -0.00015 0.00031 0.00016 -1.04700 D22 -3.14069 -0.00002 -0.00095 0.00015 -0.00080 -3.14149 D23 -1.04584 -0.00003 -0.00133 0.00014 -0.00120 -1.04704 D24 1.04735 0.00001 -0.00025 0.00019 -0.00005 1.04729 D25 -1.04705 0.00001 -0.00020 0.00021 0.00001 -1.04704 D26 1.04779 0.00000 -0.00058 0.00020 -0.00038 1.04741 D27 3.14098 0.00004 0.00051 0.00026 0.00076 -3.14144 D28 1.04811 -0.00001 -0.00089 -0.00002 -0.00091 1.04720 D29 -1.04614 -0.00001 -0.00105 0.00010 -0.00095 -1.04710 D30 -3.13994 -0.00002 -0.00166 0.00011 -0.00155 -3.14148 D31 -3.14124 0.00001 -0.00039 -0.00001 -0.00040 3.14155 D32 1.04770 0.00001 -0.00056 0.00011 -0.00044 1.04725 D33 -1.04609 0.00000 -0.00116 0.00012 -0.00104 -1.04713 D34 -1.04683 0.00001 -0.00037 -0.00016 -0.00054 -1.04737 D35 -3.14108 0.00000 -0.00054 -0.00004 -0.00058 3.14152 D36 1.04831 -0.00001 -0.00115 -0.00003 -0.00118 1.04714 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.004728 0.000006 NO RMS Displacement 0.001343 0.000004 NO Predicted change in Energy=-4.183565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410435 0.929453 -1.483101 2 1 0 0.050149 1.961656 -1.490681 3 1 0 1.503698 0.933910 -1.490354 4 1 0 0.050327 0.419943 -2.380876 5 6 0 0.410267 0.929565 1.483048 6 1 0 0.049903 1.961729 1.490613 7 1 0 0.049954 0.420042 2.380744 8 1 0 1.503520 0.933845 1.490571 9 6 0 -2.011516 0.072951 -0.000065 10 1 0 -2.384054 -0.441257 -0.890081 11 1 0 -2.384016 -0.440891 0.890148 12 1 0 -2.384383 1.100685 -0.000280 13 6 0 0.410310 -1.639234 0.000043 14 1 0 1.503581 -1.647927 0.000162 15 1 0 0.049936 -2.161802 0.890162 16 1 0 0.050002 -2.161990 -0.890000 17 15 0 -0.195186 0.073220 -0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093297 1.780188 0.000000 4 H 1.093287 1.780260 1.780303 0.000000 5 C 2.966150 3.168274 3.168080 3.913973 0.000000 6 H 3.168368 2.981294 3.472189 4.167197 1.093290 7 H 3.913917 4.167074 4.166873 4.761620 1.093296 8 H 3.168214 3.472253 2.980924 4.167009 1.093287 9 C 2.966283 3.168533 3.913942 3.168574 2.966217 10 H 3.168546 3.472759 4.167256 2.981668 3.913966 11 H 3.913964 4.167222 4.761427 4.167333 3.168233 12 H 3.168452 2.981528 4.167170 3.472529 3.168535 13 C 2.966121 3.913871 3.168257 3.168371 2.966148 14 H 3.168269 4.167034 2.981195 3.472373 3.168241 15 H 3.913847 4.761441 4.166979 4.167145 3.168265 16 H 3.168392 4.167167 3.472500 2.981458 3.913932 17 P 1.816410 2.418337 2.418262 2.418431 1.816450 6 7 8 9 10 6 H 0.000000 7 H 1.780206 0.000000 8 H 1.780322 1.780240 0.000000 9 C 3.168447 3.168341 3.913900 0.000000 10 H 4.167277 4.167077 4.761474 1.093308 0.000000 11 H 3.472334 2.981156 4.166934 1.093284 1.780230 12 H 2.981595 3.472542 4.167285 1.093283 1.780262 13 C 3.913902 3.168313 3.168204 2.965943 3.167954 14 H 4.167043 3.472275 2.981085 3.913735 4.166808 15 H 4.167020 2.981234 3.472237 3.167998 3.471865 16 H 4.761553 4.167092 4.167017 3.168091 2.980864 17 P 2.418393 2.418383 2.418313 1.816330 2.418259 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 C 3.168055 3.913753 0.000000 14 H 4.166824 4.761421 1.093305 0.000000 15 H 2.980882 4.166848 1.093279 1.780239 0.000000 16 H 3.472111 4.166879 1.093285 1.780320 1.780162 17 P 2.418211 2.418320 1.816349 2.418296 2.418241 16 17 16 H 0.000000 17 P 2.418323 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200656 1.304198 -0.396141 2 1 0 -1.649740 1.112651 -1.374374 3 1 0 -1.990089 1.325892 0.359915 4 1 0 -0.701294 2.276540 -0.417744 5 6 0 -0.842549 -1.608863 0.032666 6 1 0 -1.289722 -1.815277 -0.943403 7 1 0 -0.126288 -2.399843 0.270614 8 1 0 -1.630070 -1.601647 0.790977 9 6 0 1.305216 -0.025513 -1.262924 10 1 0 1.817663 0.939917 -1.288742 11 1 0 2.032288 -0.808505 -1.031494 12 1 0 0.869121 -0.223630 -2.245695 13 6 0 0.737961 0.330170 1.626458 14 1 0 -0.041580 0.347095 2.392842 15 1 0 1.462287 -0.450918 1.872449 16 1 0 1.247473 1.297404 1.615158 17 15 0 0.000008 0.000024 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092419 3.3090100 3.3087788 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6801398217 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 on. 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= 0.000000 0.000000 0.000000 Rot= 0.897020 0.294934 0.067289 0.322245 Ang= 52.46 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011606 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011670 0.000016171 0.000012644 2 1 -0.000002849 -0.000003941 -0.000000986 3 1 -0.000003472 -0.000008639 -0.000004330 4 1 0.000004565 -0.000004691 -0.000001633 5 6 -0.000015408 -0.000021707 -0.000012278 6 1 0.000006077 0.000001015 -0.000007343 7 1 0.000000726 -0.000005287 -0.000004692 8 1 0.000001261 0.000010113 0.000002616 9 6 -0.000005054 0.000004262 -0.000023100 10 1 0.000008997 0.000008357 0.000005780 11 1 -0.000007968 0.000001318 0.000005557 12 1 -0.000000324 0.000003558 -0.000000723 13 6 0.000013856 -0.000011033 0.000011118 14 1 -0.000012206 -0.000002797 -0.000006751 15 1 0.000000885 -0.000002240 0.000012822 16 1 0.000003885 0.000006821 -0.000010775 17 15 -0.000004642 0.000008720 0.000022075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023100 RMS 0.000009171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027643 RMS 0.000005951 Search for a local minimum. Step number 92 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 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -3.59D-06 DEPred=-4.18D-07 R= 8.57D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4090D-02 3.0660D-02 Trust test= 8.57D+00 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 1 -1 -1 0 0 -1 1 0 0 1 0 -1 -1 1 ITU= -1 1 1 -1 -1 1 -1 -1 1 -1 1 0 -1 -1 1 -1 -1 1 1 -1 ITU= 1 -1 0 0 -1 -1 0 0 1 -1 1 1 -1 1 0 -1 1 -1 1 0 ITU= 1 1 -1 0 0 0 1 -1 -1 1 0 -1 0 0 1 -1 -1 -1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00250 0.00351 0.00527 0.00993 0.03654 Eigenvalues --- 0.04212 0.04625 0.05070 0.05473 0.06047 Eigenvalues --- 0.06425 0.06787 0.07772 0.08313 0.10498 Eigenvalues --- 0.11001 0.11667 0.11879 0.13729 0.14250 Eigenvalues --- 0.14904 0.15982 0.17452 0.18491 0.19429 Eigenvalues --- 0.20636 0.22155 0.24209 0.25363 0.28293 Eigenvalues --- 0.31296 0.33728 0.37460 0.38463 0.38979 Eigenvalues --- 0.41532 0.42295 0.43918 0.47957 0.49884 Eigenvalues --- 0.54499 0.59905 0.62339 0.76740 1.09938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.33736 0.03654 0.29028 0.13914 0.19667 Iteration 1 RMS(Cart)= 0.00014397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00000 -0.00002 0.00000 -0.00002 2.06602 R2 2.06603 -0.00001 -0.00002 0.00000 -0.00002 2.06601 R3 2.06601 0.00000 0.00001 0.00001 0.00002 2.06603 R4 3.43252 0.00000 -0.00005 0.00002 -0.00003 3.43248 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 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43259 -0.00003 -0.00009 -0.00001 -0.00010 3.43249 R9 2.06605 -0.00001 -0.00003 -0.00001 -0.00004 2.06601 R10 2.06601 0.00001 0.00002 0.00000 0.00001 2.06602 R11 2.06601 0.00000 0.00002 0.00000 0.00003 2.06603 R12 3.43237 0.00000 0.00003 -0.00002 0.00002 3.43238 R13 2.06605 -0.00001 -0.00003 0.00000 -0.00003 2.06602 R14 2.06600 0.00001 0.00002 0.00000 0.00002 2.06602 R15 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R16 3.43240 0.00001 0.00004 0.00002 0.00006 3.43246 A1 1.90248 0.00000 0.00009 0.00000 0.00009 1.90257 A2 1.90261 0.00000 -0.00002 0.00001 -0.00002 1.90259 A3 1.91860 0.00000 -0.00001 0.00001 0.00000 1.91860 A4 1.90268 0.00000 -0.00008 0.00001 -0.00007 1.90261 A5 1.91850 0.00000 0.00009 -0.00002 0.00007 1.91858 A6 1.91873 0.00000 -0.00006 -0.00001 -0.00008 1.91866 A7 1.90252 0.00001 0.00005 -0.00001 0.00004 1.90256 A8 1.90272 -0.00001 -0.00011 0.00001 -0.00011 1.90261 A9 1.91863 -0.00001 0.00003 -0.00002 0.00001 1.91864 A10 1.90258 0.00000 0.00003 -0.00001 0.00001 1.90259 A11 1.91861 -0.00001 -0.00004 0.00004 0.00000 1.91861 A12 1.91853 0.00001 0.00004 0.00000 0.00004 1.91858 A13 1.90255 0.00000 0.00005 0.00001 0.00006 1.90261 A14 1.90260 0.00000 0.00000 0.00003 0.00003 1.90263 A15 1.91858 -0.00001 -0.00001 0.00001 0.00000 1.91858 A16 1.90263 0.00000 -0.00003 -0.00002 -0.00005 1.90258 A17 1.91854 0.00001 0.00005 -0.00001 0.00003 1.91858 A18 1.91869 0.00000 -0.00005 -0.00002 -0.00007 1.91862 A19 1.90258 0.00000 0.00000 0.00002 0.00002 1.90259 A20 1.90270 0.00000 -0.00006 -0.00002 -0.00008 1.90262 A21 1.91861 0.00000 -0.00002 -0.00001 -0.00003 1.91858 A22 1.90248 0.00001 0.00009 0.00000 0.00010 1.90258 A23 1.91857 0.00000 0.00002 0.00001 0.00003 1.91860 A24 1.91867 -0.00001 -0.00003 0.00000 -0.00004 1.91863 A25 1.91057 0.00000 0.00007 -0.00002 0.00006 1.91063 A26 1.91079 -0.00001 -0.00015 0.00005 -0.00010 1.91069 A27 1.91062 0.00000 0.00004 -0.00006 -0.00001 1.91061 A28 1.91070 0.00000 0.00000 -0.00002 -0.00002 1.91068 A29 1.91061 0.00000 -0.00005 0.00001 -0.00004 1.91057 A30 1.91051 0.00001 0.00009 0.00003 0.00012 1.91063 D1 -1.04721 0.00000 -0.00001 -0.00003 -0.00004 -1.04725 D2 1.04732 -0.00001 -0.00006 -0.00003 -0.00009 1.04723 D3 -3.14153 0.00000 -0.00002 0.00000 -0.00001 -3.14155 D4 1.04698 0.00000 0.00015 -0.00003 0.00012 1.04710 D5 3.14150 0.00000 0.00010 -0.00003 0.00007 3.14157 D6 -1.04735 0.00001 0.00014 0.00000 0.00015 -1.04720 D7 3.14149 0.00000 0.00007 -0.00004 0.00003 3.14152 D8 -1.04717 0.00000 0.00001 -0.00004 -0.00002 -1.04719 D9 1.04717 0.00000 0.00006 -0.00001 0.00005 1.04722 D10 1.04733 0.00000 0.00001 0.00007 0.00008 1.04741 D11 -1.04726 0.00000 0.00015 0.00003 0.00019 -1.04707 D12 -3.14153 -0.00001 0.00008 0.00000 0.00008 -3.14146 D13 -3.14153 0.00000 0.00007 0.00007 0.00014 -3.14139 D14 1.04707 0.00001 0.00021 0.00003 0.00024 1.04731 D15 -1.04720 0.00000 0.00014 -0.00001 0.00013 -1.04707 D16 -1.04719 0.00000 0.00011 0.00007 0.00018 -1.04701 D17 3.14141 0.00001 0.00025 0.00004 0.00028 -3.14149 D18 1.04713 0.00000 0.00017 0.00000 0.00017 1.04731 D19 1.04740 0.00000 -0.00019 0.00010 -0.00010 1.04731 D20 -3.14133 0.00000 -0.00020 0.00010 -0.00010 -3.14143 D21 -1.04700 0.00000 -0.00021 0.00012 -0.00009 -1.04709 D22 -3.14149 0.00000 -0.00011 0.00011 -0.00001 -3.14150 D23 -1.04704 0.00000 -0.00011 0.00010 -0.00001 -1.04705 D24 1.04729 0.00000 -0.00013 0.00013 0.00000 1.04730 D25 -1.04704 0.00000 -0.00015 0.00006 -0.00009 -1.04713 D26 1.04741 0.00000 -0.00015 0.00006 -0.00009 1.04732 D27 -3.14144 0.00000 -0.00016 0.00008 -0.00008 -3.14152 D28 1.04720 0.00000 -0.00001 -0.00012 -0.00014 1.04706 D29 -1.04710 0.00000 -0.00010 -0.00008 -0.00017 -1.04727 D30 -3.14148 -0.00001 -0.00012 -0.00008 -0.00020 3.14150 D31 3.14155 0.00000 -0.00001 -0.00010 -0.00011 3.14144 D32 1.04725 0.00000 -0.00009 -0.00006 -0.00015 1.04710 D33 -1.04713 -0.00001 -0.00011 -0.00006 -0.00017 -1.04731 D34 -1.04737 0.00001 0.00009 -0.00009 0.00000 -1.04736 D35 3.14152 0.00001 0.00001 -0.00004 -0.00003 3.14149 D36 1.04714 0.00000 -0.00001 -0.00005 -0.00006 1.04708 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-1.087527D-08 Optimization stopped. -- Number of steps exceeded, NStep= 92 -- Flag reset to prevent archiving. ---------------------------- ! Non-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) 1.8164 -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) 1.8163 -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) 109.0095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0104 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9274 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0113 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9263 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9309 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0089 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0117 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.93 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0107 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9283 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9263 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0114 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0128 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9268 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0097 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9263 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0106 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0119 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9267 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0098 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9274 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9294 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4743 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4696 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4737 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4677 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0029 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0017 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -179.9973 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9943 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9989 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0002 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.996 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9994 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0015 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0121 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9929 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9922 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9885 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0065 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9929 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9893 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9943 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0063 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0064 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9908 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9936 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9945 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9916 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0056 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9961 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0068 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.996 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9922 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0042 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.995 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.991 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9947 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0062 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0095 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9942 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410435 0.929453 -1.483101 2 1 0 0.050149 1.961656 -1.490681 3 1 0 1.503698 0.933910 -1.490354 4 1 0 0.050327 0.419943 -2.380876 5 6 0 0.410267 0.929565 1.483048 6 1 0 0.049903 1.961729 1.490613 7 1 0 0.049954 0.420042 2.380744 8 1 0 1.503520 0.933845 1.490571 9 6 0 -2.011516 0.072951 -0.000065 10 1 0 -2.384054 -0.441257 -0.890081 11 1 0 -2.384016 -0.440891 0.890148 12 1 0 -2.384383 1.100685 -0.000280 13 6 0 0.410310 -1.639234 0.000043 14 1 0 1.503581 -1.647927 0.000162 15 1 0 0.049936 -2.161802 0.890162 16 1 0 0.050002 -2.161990 -0.890000 17 15 0 -0.195186 0.073220 -0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093297 1.780188 0.000000 4 H 1.093287 1.780260 1.780303 0.000000 5 C 2.966150 3.168274 3.168080 3.913973 0.000000 6 H 3.168368 2.981294 3.472189 4.167197 1.093290 7 H 3.913917 4.167074 4.166873 4.761620 1.093296 8 H 3.168214 3.472253 2.980924 4.167009 1.093287 9 C 2.966283 3.168533 3.913942 3.168574 2.966217 10 H 3.168546 3.472759 4.167256 2.981668 3.913966 11 H 3.913964 4.167222 4.761427 4.167333 3.168233 12 H 3.168452 2.981528 4.167170 3.472529 3.168535 13 C 2.966121 3.913871 3.168257 3.168371 2.966148 14 H 3.168269 4.167034 2.981195 3.472373 3.168241 15 H 3.913847 4.761441 4.166979 4.167145 3.168265 16 H 3.168392 4.167167 3.472500 2.981458 3.913932 17 P 1.816410 2.418337 2.418262 2.418431 1.816450 6 7 8 9 10 6 H 0.000000 7 H 1.780206 0.000000 8 H 1.780322 1.780240 0.000000 9 C 3.168447 3.168341 3.913900 0.000000 10 H 4.167277 4.167077 4.761474 1.093308 0.000000 11 H 3.472334 2.981156 4.166934 1.093284 1.780230 12 H 2.981595 3.472542 4.167285 1.093283 1.780262 13 C 3.913902 3.168313 3.168204 2.965943 3.167954 14 H 4.167043 3.472275 2.981085 3.913735 4.166808 15 H 4.167020 2.981234 3.472237 3.167998 3.471865 16 H 4.761553 4.167092 4.167017 3.168091 2.980864 17 P 2.418393 2.418383 2.418313 1.816330 2.418259 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 C 3.168055 3.913753 0.000000 14 H 4.166824 4.761421 1.093305 0.000000 15 H 2.980882 4.166848 1.093279 1.780239 0.000000 16 H 3.472111 4.166879 1.093285 1.780320 1.780162 17 P 2.418211 2.418320 1.816349 2.418296 2.418241 16 17 16 H 0.000000 17 P 2.418323 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200656 1.304198 -0.396141 2 1 0 -1.649740 1.112651 -1.374374 3 1 0 -1.990089 1.325892 0.359915 4 1 0 -0.701294 2.276540 -0.417744 5 6 0 -0.842549 -1.608863 0.032666 6 1 0 -1.289722 -1.815277 -0.943403 7 1 0 -0.126288 -2.399843 0.270614 8 1 0 -1.630070 -1.601647 0.790977 9 6 0 1.305216 -0.025513 -1.262924 10 1 0 1.817663 0.939917 -1.288742 11 1 0 2.032288 -0.808505 -1.031494 12 1 0 0.869121 -0.223630 -2.245695 13 6 0 0.737961 0.330170 1.626458 14 1 0 -0.041580 0.347095 2.392842 15 1 0 1.462287 -0.450918 1.872449 16 1 0 1.247473 1.297404 1.615158 17 15 0 0.000008 0.000024 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092419 3.3090100 3.3087788 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60226 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57875 -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 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00637 0.00638 0.00639 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19722 0.19722 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46735 0.46738 0.46741 0.47404 0.56965 Alpha virt. eigenvalues -- 0.56967 0.57685 0.57690 0.57694 0.68545 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69736 0.69737 0.69739 Alpha virt. eigenvalues -- 0.71107 0.71618 0.71620 0.71624 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81614 0.81614 0.81618 1.09563 Alpha virt. eigenvalues -- 1.09572 1.09575 1.22824 1.22825 1.22826 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30725 1.50571 1.50579 Alpha virt. eigenvalues -- 1.50583 1.75111 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88005 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93272 1.93274 1.96535 Alpha virt. eigenvalues -- 1.96539 1.96541 2.14680 2.14681 2.14684 Alpha virt. eigenvalues -- 2.19106 2.19109 2.19110 2.19407 2.19411 Alpha virt. eigenvalues -- 2.41966 2.47508 2.47509 2.47511 2.61135 Alpha virt. eigenvalues -- 2.61137 2.65364 2.65367 2.65370 2.67386 Alpha virt. eigenvalues -- 2.67387 2.67391 2.95828 3.00653 3.00656 Alpha virt. eigenvalues -- 3.00657 3.22458 3.22460 3.22461 3.24334 Alpha virt. eigenvalues -- 3.24335 3.25157 3.25158 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27341 4.27344 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135747 0.377510 0.377511 0.377518 -0.032267 -0.001794 2 H 0.377510 0.484068 -0.016367 -0.016360 -0.001794 0.000785 3 H 0.377511 -0.016367 0.484062 -0.016356 -0.001796 -0.000137 4 H 0.377518 -0.016360 -0.016356 0.484035 0.001668 0.000006 5 C -0.032267 -0.001794 -0.001796 0.001668 5.135743 0.377517 6 H -0.001794 0.000785 -0.000137 0.000006 0.377517 0.484050 7 H 0.001668 0.000006 0.000006 -0.000029 0.377510 -0.016365 8 H -0.001795 -0.000137 0.000785 0.000006 0.377513 -0.016355 9 C -0.032259 -0.001794 0.001668 -0.001793 -0.032260 -0.001793 10 H -0.001795 -0.000137 0.000006 0.000784 0.001668 0.000006 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 -0.000137 12 H -0.001794 0.000785 0.000006 -0.000137 -0.001794 0.000784 13 C -0.032269 0.001668 -0.001796 -0.001794 -0.032264 0.001668 14 H -0.001795 0.000006 0.000785 -0.000137 -0.001795 0.000006 15 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 0.000006 16 H -0.001795 0.000006 -0.000137 0.000785 0.001668 -0.000029 17 P 0.345290 -0.021436 -0.021431 -0.021432 0.345289 -0.021437 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032259 -0.001795 0.001668 -0.001794 2 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000785 3 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001793 0.000784 0.000006 -0.000137 5 C 0.377510 0.377513 -0.032260 0.001668 -0.001796 -0.001794 6 H -0.016365 -0.016355 -0.001793 0.000006 -0.000137 0.000784 7 H 0.484064 -0.016362 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016362 0.484055 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135728 0.377512 0.377512 0.377522 10 H 0.000006 -0.000029 0.377512 0.484061 -0.016364 -0.016358 11 H 0.000785 0.000006 0.377512 -0.016364 0.484061 -0.016358 12 H -0.000137 0.000006 0.377522 -0.016358 -0.016358 0.484043 13 C -0.001795 -0.001795 -0.032277 -0.001797 -0.001796 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001796 -0.000138 0.000786 0.000006 16 H 0.000006 0.000006 -0.001795 0.000786 -0.000137 0.000006 17 P -0.021430 -0.021434 0.345286 -0.021433 -0.021434 -0.021439 13 14 15 16 17 1 C -0.032269 -0.001795 0.001669 -0.001795 0.345290 2 H 0.001668 0.000006 -0.000029 0.000006 -0.021436 3 H -0.001796 0.000785 0.000006 -0.000137 -0.021431 4 H -0.001794 -0.000137 0.000006 0.000785 -0.021432 5 C -0.032264 -0.001795 -0.001796 0.001668 0.345289 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021437 7 H -0.001795 -0.000137 0.000785 0.000006 -0.021430 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 9 C -0.032277 0.001669 -0.001796 -0.001795 0.345286 10 H -0.001797 0.000006 -0.000138 0.000786 -0.021433 11 H -0.001796 0.000006 0.000786 -0.000137 -0.021434 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021439 13 C 5.135752 0.377514 0.377512 0.377518 0.345294 14 H 0.377514 0.484055 -0.016360 -0.016353 -0.021438 15 H 0.377512 -0.016360 0.484069 -0.016367 -0.021434 16 H 0.377518 -0.016353 -0.016367 0.484048 -0.021434 17 P 0.345294 -0.021438 -0.021434 -0.021434 13.150625 Mulliken charges: 1 1 C -0.511017 2 H 0.193216 3 H 0.193216 4 H 0.193227 5 C -0.511015 6 H 0.193221 7 H 0.193216 8 H 0.193216 9 C -0.511001 10 H 0.193217 11 H 0.193218 12 H 0.193221 13 C -0.511014 14 H 0.193215 15 H 0.193213 16 H 0.193222 17 P 0.725428 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068642 5 C 0.068639 9 C 0.068655 13 C 0.068636 17 P 0.725428 Electronic spatial extent (au): = 603.1098 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2628 YY= -31.2641 ZZ= -31.2649 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0011 YY= -0.0002 ZZ= -0.0010 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1289 YYY= -0.8218 ZZZ= 0.9563 XYY= -1.7814 XXY= 0.3775 XXZ= -0.7800 XZZ= 1.6533 YZZ= 0.4448 YYZ= -0.1785 XYZ= 0.4752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5775 YYYY= -235.1898 ZZZZ= -235.2552 XXXY= -2.9787 XXXZ= -3.6372 YYYX= 2.1305 YYYZ= -2.3383 ZZZX= 1.5149 ZZZY= 3.4008 XXYY= -75.5977 XXZZ= -75.5053 YYZZ= -84.8572 XXYZ= -1.0629 YYXZ= 2.1235 ZZXY= 0.8501 N-N= 2.626801398217D+02 E-N=-1.693577397269D+03 KE= 4.978542458103D+02 FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Sun Jan 26 18:29:47 2014. Job cpu time: 0 days 2 hours 16 minutes 48.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1