Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73136/Gau-482.inp -scrdir=/home/scan-user-1/run/73136/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 483. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920693.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.09207 -1.28242 0.79918 H 1.57315 -1.88262 0.02245 H 1.85464 -0.7824 1.40204 H 0.48372 -1.92789 1.43813 C -1.30355 -0.84746 -1.02876 H -1.90747 -1.49416 -0.38679 H -1.94255 -0.09306 -1.49518 H -0.81929 -1.44821 -1.80311 C -0.82198 1.02701 1.32101 H -0.05655 1.52283 1.92386 H -1.46096 1.778 0.84911 H -1.42751 0.37763 1.95857 C 1.03349 1.10296 -1.0914 H 0.39107 1.85432 -1.55801 H 1.79733 1.59781 -0.48589 H 1.51344 0.49827 -1.86534 P 0.00005 -0.00007 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 estimate D2E/DX2 ! ! R2 R(1,3) 1.0931 estimate D2E/DX2 ! ! R3 R(1,4) 1.0931 estimate D2E/DX2 ! ! R4 R(1,17) 1.8643 estimate D2E/DX2 ! ! R5 R(5,6) 1.0932 estimate D2E/DX2 ! ! R6 R(5,7) 1.0932 estimate D2E/DX2 ! ! R7 R(5,8) 1.0932 estimate D2E/DX2 ! ! R8 R(5,17) 1.8643 estimate D2E/DX2 ! ! R9 R(9,10) 1.0932 estimate D2E/DX2 ! ! R10 R(9,11) 1.0932 estimate D2E/DX2 ! ! R11 R(9,12) 1.0931 estimate D2E/DX2 ! ! R12 R(9,17) 1.8643 estimate D2E/DX2 ! ! R13 R(13,14) 1.0931 estimate D2E/DX2 ! ! R14 R(13,15) 1.0931 estimate D2E/DX2 ! ! R15 R(13,16) 1.0932 estimate D2E/DX2 ! ! R16 R(13,17) 1.8644 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6336 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6348 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.3203 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6315 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.2925 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.3132 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.6261 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.6092 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.3366 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.6314 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.2989 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.3238 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.6168 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.6131 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.3832 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.6401 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.2883 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.2846 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.6293 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.6349 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.3154 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.6204 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.3232 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.3027 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4799 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4791 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4639 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4567 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4801 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4677 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0431 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9646 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9686 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9593 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.967 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.029 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9685 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0238 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9802 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9489 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0571 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9507 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9512 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9452 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.047 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0478 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9462 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.954 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9594 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9659 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0342 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9721 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0214 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9785 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0466 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.96 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9598 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -179.9516 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0368 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -59.9487 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -59.9436 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -179.9552 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0593 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0459 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -59.9657 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -179.9512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092072 -1.282420 0.799184 2 1 0 1.573149 -1.882620 0.022452 3 1 0 1.854639 -0.782395 1.402037 4 1 0 0.483720 -1.927888 1.438125 5 6 0 -1.303550 -0.847462 -1.028760 6 1 0 -1.907471 -1.494161 -0.386787 7 1 0 -1.942554 -0.093062 -1.495175 8 1 0 -0.819288 -1.448213 -1.803108 9 6 0 -0.821975 1.027007 1.321012 10 1 0 -0.056552 1.522830 1.923857 11 1 0 -1.460955 1.778004 0.849105 12 1 0 -1.427506 0.377632 1.958565 13 6 0 1.033492 1.102956 -1.091400 14 1 0 0.391067 1.854316 -1.558005 15 1 0 1.797334 1.597810 -0.485893 16 1 0 1.513436 0.498268 -1.865340 17 15 0 0.000050 -0.000067 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093155 0.000000 3 H 1.093145 1.786893 0.000000 4 H 1.093145 1.786906 1.786862 0.000000 5 C 3.044597 3.232955 3.985871 3.232209 0.000000 6 H 3.232432 3.526059 4.226106 3.039115 1.093192 7 H 3.985927 4.226805 4.825732 4.225830 1.093155 8 H 3.233065 3.040581 4.226837 3.526118 1.093173 9 C 3.044558 3.986077 3.231836 3.232640 3.044171 10 H 3.233211 4.227098 3.039574 3.526370 3.986381 11 H 3.985804 4.825900 4.225463 4.226386 3.231753 12 H 3.232369 4.226252 3.525317 3.039583 3.231150 13 C 3.044299 3.231959 3.232036 3.985820 3.044638 14 H 3.985833 4.226092 4.225652 4.826018 3.232867 15 H 3.231802 3.524495 3.038575 4.225870 3.986169 16 H 3.232350 3.039071 3.525942 4.226042 3.232068 17 P 1.864307 2.453396 2.453009 2.453292 1.864348 6 7 8 9 10 6 H 0.000000 7 H 1.786850 0.000000 8 H 1.786678 1.786892 0.000000 9 C 3.232826 3.231279 3.985831 0.000000 10 H 4.226962 4.225860 4.826917 1.093222 0.000000 11 H 3.526169 3.037840 4.225452 1.093155 1.786772 12 H 3.038857 3.523513 4.225378 1.093083 1.786672 13 C 3.986322 3.232699 3.232303 3.044381 3.233615 14 H 4.226976 3.040068 3.525866 3.231818 3.526132 15 H 4.826561 4.226637 4.226112 3.232878 3.041284 16 H 4.225931 3.525700 3.038793 3.985793 4.227600 17 P 2.453682 2.453140 2.453493 1.864319 2.454314 11 12 13 14 15 11 H 0.000000 12 H 1.786914 0.000000 13 C 3.231643 3.985586 0.000000 14 H 3.038089 4.225407 1.093148 0.000000 15 H 3.525782 4.226559 1.093149 1.786843 0.000000 16 H 4.225274 4.825551 1.093150 1.786906 1.786747 17 P 2.452969 2.452868 1.864352 2.453365 2.453473 16 17 16 H 0.000000 17 P 2.453193 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 -1.093035 1.282052 0.798458 2 1 0 -1.574391 1.881594 0.021390 3 1 0 -1.855363 0.781790 1.401417 4 1 0 -0.485203 1.928201 1.437205 5 6 0 1.303145 0.847868 -1.028938 6 1 0 1.906545 1.495246 -0.387160 7 1 0 1.942715 0.093684 -1.494927 8 1 0 0.818603 1.447960 -1.803622 9 6 0 0.822454 -1.025885 1.321585 10 1 0 0.057268 -1.521947 1.924534 11 1 0 1.461998 -1.776669 0.850104 12 1 0 1.427462 -0.375832 1.958943 13 6 0 -1.032603 -1.104116 -1.091069 14 1 0 -0.389614 -1.855257 -1.557248 15 1 0 -1.796209 -1.599206 -0.485458 16 1 0 -1.512830 -0.500084 -1.865346 17 15 0 -0.000050 0.000067 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639425 3.1634411 3.1632059 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.6481401957 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.823979267 A.U. after 11 cycles Convg = 0.4390D-08 -V/T = 2.0064 ********************************************************************** 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 -- -77.34674 -10.37931 -10.37929 -10.37928 -10.37928 Alpha occ. eigenvalues -- -6.80999 -4.97165 -4.97165 -4.97165 -0.97849 Alpha occ. eigenvalues -- -0.88608 -0.88605 -0.88605 -0.73231 -0.62751 Alpha occ. eigenvalues -- -0.62749 -0.62746 -0.59988 -0.59986 -0.57941 Alpha occ. eigenvalues -- -0.57940 -0.57936 -0.53424 -0.53417 -0.53416 Alpha virt. eigenvalues -- -0.11817 -0.11813 -0.11808 -0.10003 -0.08150 Alpha virt. eigenvalues -- -0.03654 -0.03647 -0.03630 -0.03628 -0.03625 Alpha virt. eigenvalues -- 0.00217 0.00219 0.00220 0.02537 0.02540 Alpha virt. eigenvalues -- 0.02542 0.19416 0.19423 0.19427 0.24161 Alpha virt. eigenvalues -- 0.24163 0.30147 0.43296 0.43299 0.43303 Alpha virt. eigenvalues -- 0.46182 0.46812 0.46816 0.46828 0.56188 Alpha virt. eigenvalues -- 0.56196 0.56201 0.57645 0.57650 0.68458 Alpha virt. eigenvalues -- 0.68461 0.68464 0.68968 0.68972 0.68977 Alpha virt. eigenvalues -- 0.70331 0.70335 0.70340 0.71395 0.73696 Alpha virt. eigenvalues -- 0.73702 0.80492 0.80498 0.80501 1.08451 Alpha virt. eigenvalues -- 1.08475 1.08494 1.22830 1.22831 1.22833 Alpha virt. eigenvalues -- 1.24561 1.29670 1.29675 1.49241 1.49248 Alpha virt. eigenvalues -- 1.49260 1.72293 1.85165 1.85166 1.85168 Alpha virt. eigenvalues -- 1.85234 1.86285 1.86288 1.87497 1.87499 Alpha virt. eigenvalues -- 1.87501 1.92945 1.92946 1.92950 1.93620 Alpha virt. eigenvalues -- 1.93627 1.93630 2.15016 2.15023 2.15029 Alpha virt. eigenvalues -- 2.18224 2.18227 2.18235 2.18952 2.18953 Alpha virt. eigenvalues -- 2.40440 2.46113 2.46124 2.46132 2.61265 Alpha virt. eigenvalues -- 2.61269 2.65422 2.65428 2.65432 2.66852 Alpha virt. eigenvalues -- 2.66856 2.66868 2.95215 3.00581 3.00588 Alpha virt. eigenvalues -- 3.00593 3.22362 3.22363 3.22366 3.23679 Alpha virt. eigenvalues -- 3.23682 3.25215 3.25216 3.25221 3.33772 Alpha virt. eigenvalues -- 4.26167 4.26284 4.26296 4.26303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129996 0.377837 0.377819 0.377830 -0.027431 -0.001402 2 H 0.377837 0.485479 -0.016946 -0.016937 -0.001396 -0.000121 3 H 0.377819 -0.016946 0.485529 -0.016943 0.001381 0.000001 4 H 0.377830 -0.016937 -0.016943 0.485485 -0.001403 0.000731 5 C -0.027431 -0.001396 0.001381 -0.001403 5.130032 0.377817 6 H -0.001402 -0.000121 0.000001 0.000731 0.377817 0.485479 7 H 0.001381 0.000001 -0.000024 0.000001 0.377814 -0.016948 8 H -0.001396 0.000728 0.000001 -0.000121 0.377828 -0.016961 9 C -0.027427 0.001380 -0.001403 -0.001400 -0.027438 -0.001398 10 H -0.001398 0.000001 0.000730 -0.000121 0.001378 0.000001 11 H 0.001381 -0.000024 0.000001 0.000001 -0.001403 -0.000121 12 H -0.001399 0.000001 -0.000121 0.000729 -0.001405 0.000731 13 C -0.027438 -0.001401 -0.001401 0.001381 -0.027416 0.001379 14 H 0.001380 0.000001 0.000001 -0.000024 -0.001398 0.000001 15 H -0.001402 -0.000121 0.000731 0.000001 0.001379 -0.000024 16 H -0.001400 0.000731 -0.000121 0.000001 -0.001402 0.000001 17 P 0.333126 -0.021889 -0.021897 -0.021878 0.333144 -0.021855 7 8 9 10 11 12 1 C 0.001381 -0.001396 -0.027427 -0.001398 0.001381 -0.001399 2 H 0.000001 0.000728 0.001380 0.000001 -0.000024 0.000001 3 H -0.000024 0.000001 -0.001403 0.000730 0.000001 -0.000121 4 H 0.000001 -0.000121 -0.001400 -0.000121 0.000001 0.000729 5 C 0.377814 0.377828 -0.027438 0.001378 -0.001403 -0.001405 6 H -0.016948 -0.016961 -0.001398 0.000001 -0.000121 0.000731 7 H 0.485523 -0.016940 -0.001404 0.000001 0.000733 -0.000121 8 H -0.016940 0.485493 0.001380 -0.000024 0.000001 0.000001 9 C -0.001404 0.001380 5.130094 0.377843 0.377813 0.377821 10 H 0.000001 -0.000024 0.377843 0.485404 -0.016956 -0.016956 11 H 0.000733 0.000001 0.377813 -0.016956 0.485555 -0.016933 12 H -0.000121 0.000001 0.377821 -0.016956 -0.016933 0.485549 13 C -0.001399 -0.001402 -0.027445 -0.001393 -0.001404 0.001382 14 H 0.000728 -0.000121 -0.001402 -0.000121 0.000732 0.000001 15 H 0.000001 0.000001 -0.001397 0.000726 -0.000121 0.000001 16 H -0.000121 0.000731 0.001381 0.000001 0.000001 -0.000024 17 P -0.021896 -0.021887 0.333116 -0.021840 -0.021899 -0.021901 13 14 15 16 17 1 C -0.027438 0.001380 -0.001402 -0.001400 0.333126 2 H -0.001401 0.000001 -0.000121 0.000731 -0.021889 3 H -0.001401 0.000001 0.000731 -0.000121 -0.021897 4 H 0.001381 -0.000024 0.000001 0.000001 -0.021878 5 C -0.027416 -0.001398 0.001379 -0.001402 0.333144 6 H 0.001379 0.000001 -0.000024 0.000001 -0.021855 7 H -0.001399 0.000728 0.000001 -0.000121 -0.021896 8 H -0.001402 -0.000121 0.000001 0.000731 -0.021887 9 C -0.027445 -0.001402 -0.001397 0.001381 0.333116 10 H -0.001393 -0.000121 0.000726 0.000001 -0.021840 11 H -0.001404 0.000732 -0.000121 0.000001 -0.021899 12 H 0.001382 0.000001 0.000001 -0.000024 -0.021901 13 C 5.130097 0.377831 0.377841 0.377820 0.333085 14 H 0.377831 0.485497 -0.016946 -0.016938 -0.021889 15 H 0.377841 -0.016946 0.485464 -0.016953 -0.021870 16 H 0.377820 -0.016938 -0.016953 0.485532 -0.021889 17 P 0.333085 -0.021889 -0.021870 -0.021889 13.201798 Mulliken atomic charges: 1 1 C -0.510058 2 H 0.192675 3 H 0.192661 4 H 0.192666 5 C -0.510080 6 H 0.192688 7 H 0.192669 8 H 0.192686 9 C -0.510115 10 H 0.192721 11 H 0.192642 12 H 0.192643 13 C -0.510117 14 H 0.192665 15 H 0.192687 16 H 0.192647 17 P 0.728322 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067944 5 C 0.067962 9 C 0.067891 13 C 0.067882 17 P 0.728322 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 625.3112 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1569 YY= -31.1560 ZZ= -31.1589 XY= 0.0016 XZ= -0.0011 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= 0.0012 ZZ= -0.0017 XY= 0.0016 XZ= -0.0011 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1616 YYY= 0.1326 ZZZ= 0.2016 XYY= -0.5642 XXY= 0.5040 XXZ= -0.4884 XZZ= 0.4010 YZZ= -0.6343 YYZ= 0.2891 XYZ= -2.0966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.0058 YYYY= -255.1287 ZZZZ= -254.6783 XXXY= 1.9736 XXXZ= -3.2041 YYYX= -2.3210 YYYZ= 2.5380 ZZZX= 2.9167 ZZZY= -2.8223 XXYY= -77.5211 XXZZ= -77.9649 YYZZ= -77.7206 XXYZ= 0.2521 YYXZ= 0.2728 ZZXY= 0.3757 N-N= 2.576481401957D+02 E-N=-1.683399498489D+03 KE= 4.976286332939D+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 -0.009190134 0.010829639 -0.006711248 2 1 -0.000250504 0.000187724 0.000243034 3 1 -0.000270948 -0.000133169 -0.000178813 4 1 0.000212067 0.000177273 -0.000248226 5 6 0.010942003 0.007133062 0.008623325 6 1 0.000282700 0.000252876 -0.000184459 7 1 0.000216015 -0.000214706 0.000194751 8 1 -0.000100925 0.000208445 0.000285540 9 6 0.006957984 -0.008621204 -0.011151958 10 1 -0.000195002 -0.000277886 -0.000266321 11 1 0.000151685 -0.000297387 0.000158042 12 1 0.000147015 0.000235849 -0.000199944 13 6 -0.008748134 -0.009366592 0.009250671 14 1 0.000196743 -0.000275588 0.000097199 15 1 -0.000292723 -0.000176323 -0.000161127 16 1 -0.000157794 0.000242668 0.000242942 17 15 0.000099953 0.000095320 0.000006592 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151958 RMS 0.004406820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016204971 RMS 0.003574386 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 --- 0.00313 0.00313 0.00313 0.00314 0.04800 Eigenvalues --- 0.04802 0.04803 0.05793 0.05796 0.05797 Eigenvalues --- 0.05798 0.05799 0.05799 0.05801 0.05803 Eigenvalues --- 0.14418 0.14422 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21639 Eigenvalues --- 0.21639 0.21641 0.21642 0.34443 0.34446 Eigenvalues --- 0.34449 0.34451 0.34451 0.34451 0.34451 Eigenvalues --- 0.34451 0.34451 0.34452 0.34452 0.34459 RFO step: Lambda=-4.73550964D-03 EMin= 3.12994609D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03254883 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 -0.00039 0.00000 -0.00111 -0.00111 2.06465 R2 2.06574 -0.00035 0.00000 -0.00100 -0.00100 2.06475 R3 2.06575 -0.00037 0.00000 -0.00105 -0.00105 2.06470 R4 3.52303 -0.01613 0.00000 -0.07293 -0.07293 3.45010 R5 2.06583 -0.00041 0.00000 -0.00118 -0.00118 2.06465 R6 2.06576 -0.00036 0.00000 -0.00102 -0.00102 2.06474 R7 2.06580 -0.00036 0.00000 -0.00104 -0.00104 2.06476 R8 3.52311 -0.01620 0.00000 -0.07328 -0.07328 3.44982 R9 2.06589 -0.00041 0.00000 -0.00117 -0.00117 2.06472 R10 2.06576 -0.00036 0.00000 -0.00103 -0.00103 2.06473 R11 2.06563 -0.00034 0.00000 -0.00098 -0.00098 2.06465 R12 3.52305 -0.01617 0.00000 -0.07312 -0.07312 3.44993 R13 2.06575 -0.00035 0.00000 -0.00100 -0.00100 2.06475 R14 2.06575 -0.00038 0.00000 -0.00108 -0.00108 2.06468 R15 2.06575 -0.00037 0.00000 -0.00107 -0.00107 2.06469 R16 3.52312 -0.01618 0.00000 -0.07315 -0.07315 3.44996 A1 1.91347 0.00007 0.00000 0.00061 0.00061 1.91407 A2 1.91349 -0.00002 0.00000 -0.00044 -0.00044 1.91305 A3 1.90800 -0.00007 0.00000 -0.00048 -0.00048 1.90752 A4 1.91343 0.00001 0.00000 0.00020 0.00020 1.91363 A5 1.90751 -0.00002 0.00000 0.00001 0.00001 1.90753 A6 1.90788 0.00003 0.00000 0.00010 0.00010 1.90798 A7 1.91334 0.00006 0.00000 0.00033 0.00033 1.91367 A8 1.91304 0.00007 0.00000 0.00027 0.00027 1.91331 A9 1.90828 -0.00010 0.00000 -0.00071 -0.00071 1.90757 A10 1.91343 0.00007 0.00000 0.00059 0.00059 1.91402 A11 1.90763 -0.00003 0.00000 -0.00011 -0.00011 1.90752 A12 1.90806 -0.00007 0.00000 -0.00038 -0.00038 1.90768 A13 1.91317 0.00010 0.00000 0.00074 0.00074 1.91391 A14 1.91311 0.00004 0.00000 0.00017 0.00017 1.91328 A15 1.90910 -0.00019 0.00000 -0.00117 -0.00117 1.90793 A16 1.91358 -0.00005 0.00000 -0.00035 -0.00035 1.91323 A17 1.90744 0.00002 0.00000 0.00019 0.00019 1.90763 A18 1.90738 0.00008 0.00000 0.00042 0.00042 1.90779 A19 1.91339 0.00004 0.00000 0.00024 0.00024 1.91364 A20 1.91349 -0.00005 0.00000 -0.00036 -0.00036 1.91313 A21 1.90791 0.00001 0.00000 0.00000 0.00000 1.90792 A22 1.91324 0.00002 0.00000 0.00017 0.00017 1.91340 A23 1.90805 -0.00008 0.00000 -0.00042 -0.00042 1.90764 A24 1.90769 0.00006 0.00000 0.00037 0.00037 1.90806 A25 1.91079 -0.00003 0.00000 -0.00033 -0.00033 1.91045 A26 1.91077 -0.00001 0.00000 -0.00006 -0.00006 1.91071 A27 1.91050 0.00004 0.00000 0.00044 0.00044 1.91094 A28 1.91038 0.00002 0.00000 -0.00005 -0.00005 1.91033 A29 1.91079 -0.00002 0.00000 -0.00015 -0.00015 1.91064 A30 1.91057 0.00000 0.00000 0.00015 0.00015 1.91072 D1 1.04795 -0.00003 0.00000 -0.00052 -0.00052 1.04743 D2 -3.14097 -0.00003 0.00000 -0.00081 -0.00081 3.14140 D3 -1.04665 -0.00002 0.00000 -0.00040 -0.00040 -1.04705 D4 -3.14088 0.00000 0.00000 -0.00006 -0.00006 -3.14094 D5 -1.04662 -0.00001 0.00000 -0.00036 -0.00036 -1.04698 D6 1.04770 0.00001 0.00000 0.00006 0.00006 1.04776 D7 -1.04665 0.00002 0.00000 0.00025 0.00025 -1.04640 D8 1.04761 0.00001 0.00000 -0.00005 -0.00005 1.04756 D9 -3.14125 0.00003 0.00000 0.00037 0.00037 -3.14088 D10 1.04631 -0.00003 0.00000 -0.00109 -0.00109 1.04521 D11 -1.04819 0.00000 0.00000 -0.00079 -0.00079 -1.04898 D12 3.14073 0.00000 0.00000 -0.00085 -0.00085 3.13988 D13 3.14074 -0.00003 0.00000 -0.00119 -0.00119 3.13956 D14 1.04624 -0.00001 0.00000 -0.00088 -0.00088 1.04536 D15 -1.04802 -0.00001 0.00000 -0.00095 -0.00095 -1.04897 D16 -1.04803 -0.00001 0.00000 -0.00076 -0.00076 -1.04879 D17 3.14065 0.00002 0.00000 -0.00046 -0.00046 3.14020 D18 1.04639 0.00002 0.00000 -0.00052 -0.00052 1.04587 D19 1.04649 0.00001 0.00000 -0.00007 -0.00007 1.04641 D20 3.14100 -0.00002 0.00000 -0.00055 -0.00055 3.14045 D21 -1.04779 -0.00003 0.00000 -0.00067 -0.00067 -1.04846 D22 3.14111 0.00003 0.00000 0.00024 0.00024 3.14134 D23 -1.04757 0.00000 0.00000 -0.00024 -0.00024 -1.04781 D24 1.04682 -0.00001 0.00000 -0.00036 -0.00036 1.04647 D25 -1.04801 0.00003 0.00000 0.00018 0.00018 -1.04783 D26 1.04650 0.00000 0.00000 -0.00030 -0.00030 1.04620 D27 3.14089 -0.00002 0.00000 -0.00041 -0.00041 3.14048 D28 -3.14075 -0.00003 0.00000 -0.00225 -0.00225 3.14018 D29 1.04784 -0.00001 0.00000 -0.00202 -0.00202 1.04582 D30 -1.04630 -0.00002 0.00000 -0.00196 -0.00196 -1.04827 D31 -1.04621 -0.00003 0.00000 -0.00221 -0.00221 -1.04842 D32 -3.14081 -0.00001 0.00000 -0.00197 -0.00197 3.14040 D33 1.04823 -0.00002 0.00000 -0.00192 -0.00192 1.04632 D34 1.04800 -0.00002 0.00000 -0.00203 -0.00203 1.04596 D35 -1.04660 0.00000 0.00000 -0.00180 -0.00180 -1.04840 D36 -3.14074 -0.00001 0.00000 -0.00174 -0.00174 3.14070 Item Value Threshold Converged? Maximum Force 0.016205 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.054150 0.001800 NO RMS Displacement 0.032549 0.001200 NO Predicted change in Energy=-2.418547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069110 -1.256060 0.782683 2 1 0 1.549134 -1.856142 0.006034 3 1 0 1.831473 -0.756568 1.385279 4 1 0 0.460837 -1.901221 1.421059 5 6 0 -1.276260 -0.829709 -1.007351 6 1 0 -1.878816 -1.476516 -0.365268 7 1 0 -1.915523 -0.075661 -1.472710 8 1 0 -0.791864 -1.429600 -1.781504 9 6 0 -0.804879 1.005755 1.293614 10 1 0 -0.039023 1.500382 1.895772 11 1 0 -1.443495 1.756546 0.822151 12 1 0 -1.410408 0.356999 1.930912 13 6 0 1.011964 1.080221 -1.068997 14 1 0 0.369406 1.829839 -1.536986 15 1 0 1.774012 1.576270 -0.463235 16 1 0 1.493243 0.475864 -1.841568 17 15 0 0.000196 0.000136 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092568 0.000000 3 H 1.092617 1.786363 0.000000 4 H 1.092590 1.785698 1.786100 0.000000 5 C 2.981066 3.172280 3.922758 3.172195 0.000000 6 H 3.171223 3.468836 4.165211 2.974108 1.092568 7 H 3.922775 4.166610 4.761482 4.165772 1.092613 8 H 3.173073 2.976156 4.166939 3.471037 1.092622 9 C 2.981391 3.922970 3.172465 3.173135 2.980867 10 H 3.172523 4.166486 2.975430 3.470752 3.922780 11 H 3.923078 4.761658 4.166326 4.167066 3.172343 12 H 3.173074 4.166778 3.470957 2.976755 3.171697 13 C 2.981643 3.172771 3.173147 3.923407 2.981208 14 H 3.923420 4.166429 4.167346 4.762269 3.172054 15 H 3.173530 3.471633 2.976985 4.167486 3.922876 16 H 3.172719 2.975737 3.470710 4.166670 3.173419 17 P 1.825714 2.417646 2.417691 2.418019 1.825568 6 7 8 9 10 6 H 0.000000 7 H 1.786105 0.000000 8 H 1.785887 1.786369 0.000000 9 C 3.172838 3.171047 3.922688 0.000000 10 H 4.166421 4.165553 4.761715 1.092605 0.000000 11 H 3.471622 2.974253 4.165954 1.092610 1.786288 12 H 2.975505 3.467993 4.166122 1.092565 1.785849 13 C 3.922850 3.173204 3.171855 2.981341 3.173478 14 H 4.166463 2.975897 3.468758 3.173383 3.472633 15 H 4.761539 4.166603 4.166150 3.172174 2.976201 16 H 4.166778 3.472740 2.975923 3.923203 4.167156 17 P 2.417560 2.417548 2.417683 1.825625 2.417913 11 12 13 14 15 11 H 0.000000 12 H 1.785827 0.000000 13 C 3.172244 3.923059 0.000000 14 H 2.976157 4.166931 1.092621 0.000000 15 H 3.469448 4.166425 1.092579 1.786101 0.000000 16 H 4.166531 4.762030 1.092586 1.785785 1.785925 17 P 2.417682 2.417779 1.825642 2.417931 2.417683 16 17 16 H 0.000000 17 P 2.418017 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 1.327455 1.081612 0.633548 2 1 0 1.318011 2.025159 0.082789 3 1 0 1.160081 1.274243 1.695946 4 1 0 2.292245 0.587231 0.497459 5 6 0 0.275786 -0.325658 -1.774842 6 1 0 1.243266 -0.816107 -1.905790 7 1 0 -0.518875 -0.974641 -2.150524 8 1 0 0.267026 0.620447 -2.321315 9 6 0 0.011396 -1.578527 0.916995 10 1 0 -0.152706 -1.380879 1.978970 11 1 0 -0.784127 -2.223266 0.535878 12 1 0 0.978158 -2.068770 0.780133 13 6 0 -1.614558 0.822445 0.224172 14 1 0 -2.406657 0.173553 -0.157061 15 1 0 -1.777298 1.014956 1.287274 16 1 0 -1.618379 1.767147 -0.324706 17 15 0 -0.000081 0.000113 0.000114 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2867091 3.2863349 3.2857682 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.9231123047 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826737802 A.U. after 12 cycles Convg = 0.5446D-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 -0.003576586 0.004189416 -0.002601953 2 1 0.000677418 -0.000707903 0.000631358 3 1 0.000599919 -0.000951693 0.000397217 4 1 0.000786861 -0.000712628 0.000440516 5 6 0.004275498 0.002792327 0.003344188 6 1 -0.000763910 -0.000440345 -0.000772301 7 1 -0.000747474 -0.000698967 -0.000609647 8 1 -0.000963912 -0.000460591 -0.000560563 9 6 0.002648936 -0.003316620 -0.004292069 10 1 -0.000686866 0.000614521 0.000750281 11 1 -0.000426004 0.000559721 0.000950881 12 1 -0.000413104 0.000720769 0.000806281 13 6 -0.003394199 -0.003583917 0.003603797 14 1 0.000761510 0.000589828 -0.000584621 15 1 0.000556581 0.000638121 -0.000798040 16 1 0.000659281 0.000810940 -0.000605962 17 15 0.000006051 -0.000042978 -0.000099362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004292069 RMS 0.001797398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002645011 RMS 0.000868090 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-03 DEPred=-2.42D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3939D-01 Trust test= 1.14D+00 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00313 0.00313 0.00314 0.04798 Eigenvalues --- 0.04802 0.04805 0.05798 0.05799 0.05799 Eigenvalues --- 0.05800 0.05801 0.05801 0.05802 0.05802 Eigenvalues --- 0.13644 0.14420 0.14421 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21620 Eigenvalues --- 0.21640 0.21641 0.21770 0.34443 0.34447 Eigenvalues --- 0.34449 0.34451 0.34451 0.34451 0.34451 Eigenvalues --- 0.34451 0.34452 0.34452 0.34458 0.34556 RFO step: Lambda=-3.06764806D-04 EMin= 3.13010182D-03 Quartic linear search produced a step of 0.18342. Iteration 1 RMS(Cart)= 0.00509866 RMS(Int)= 0.00004231 Iteration 2 RMS(Cart)= 0.00004985 RMS(Int)= 0.00002223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 0.00023 -0.00020 0.00094 0.00073 2.06539 R2 2.06475 0.00020 -0.00018 0.00083 0.00064 2.06539 R3 2.06470 0.00024 -0.00019 0.00096 0.00077 2.06546 R4 3.45010 -0.00262 -0.01338 -0.00509 -0.01847 3.43163 R5 2.06465 0.00023 -0.00022 0.00094 0.00073 2.06538 R6 2.06474 0.00021 -0.00019 0.00086 0.00067 2.06541 R7 2.06476 0.00022 -0.00019 0.00088 0.00069 2.06545 R8 3.44982 -0.00257 -0.01344 -0.00479 -0.01823 3.43159 R9 2.06472 0.00021 -0.00021 0.00087 0.00066 2.06538 R10 2.06473 0.00023 -0.00019 0.00091 0.00072 2.06545 R11 2.06465 0.00026 -0.00018 0.00103 0.00085 2.06550 R12 3.44993 -0.00254 -0.01341 -0.00464 -0.01805 3.43188 R13 2.06475 0.00021 -0.00018 0.00083 0.00064 2.06540 R14 2.06468 0.00023 -0.00020 0.00092 0.00073 2.06540 R15 2.06469 0.00028 -0.00020 0.00108 0.00089 2.06558 R16 3.44996 -0.00265 -0.01342 -0.00519 -0.01861 3.43135 A1 1.91407 -0.00122 0.00011 -0.00925 -0.00918 1.90489 A2 1.91305 -0.00115 -0.00008 -0.00819 -0.00831 1.90474 A3 1.90752 0.00119 -0.00009 0.00884 0.00871 1.91623 A4 1.91363 -0.00119 0.00004 -0.00881 -0.00881 1.90481 A5 1.90753 0.00123 0.00000 0.00896 0.00892 1.91645 A6 1.90798 0.00116 0.00002 0.00862 0.00860 1.91657 A7 1.91367 -0.00120 0.00006 -0.00900 -0.00897 1.90469 A8 1.91331 -0.00120 0.00005 -0.00885 -0.00885 1.90446 A9 1.90757 0.00117 -0.00013 0.00872 0.00855 1.91612 A10 1.91402 -0.00122 0.00011 -0.00903 -0.00897 1.90505 A11 1.90752 0.00122 -0.00002 0.00901 0.00894 1.91646 A12 1.90768 0.00125 -0.00007 0.00933 0.00922 1.91690 A13 1.91391 -0.00122 0.00014 -0.00920 -0.00910 1.90482 A14 1.91328 -0.00119 0.00003 -0.00890 -0.00891 1.90437 A15 1.90793 0.00121 -0.00021 0.00900 0.00875 1.91667 A16 1.91323 -0.00116 -0.00006 -0.00831 -0.00841 1.90482 A17 1.90763 0.00121 0.00003 0.00894 0.00893 1.91656 A18 1.90779 0.00117 0.00008 0.00862 0.00865 1.91645 A19 1.91364 -0.00117 0.00004 -0.00880 -0.00880 1.90484 A20 1.91313 -0.00116 -0.00007 -0.00830 -0.00841 1.90472 A21 1.90792 0.00113 0.00000 0.00839 0.00835 1.91627 A22 1.91340 -0.00121 0.00003 -0.00899 -0.00900 1.90440 A23 1.90764 0.00118 -0.00008 0.00867 0.00856 1.91619 A24 1.90806 0.00124 0.00007 0.00918 0.00921 1.91726 A25 1.91045 0.00001 -0.00006 0.00030 0.00023 1.91068 A26 1.91071 0.00000 -0.00001 -0.00024 -0.00025 1.91046 A27 1.91094 -0.00002 0.00008 -0.00033 -0.00025 1.91069 A28 1.91033 -0.00002 -0.00001 -0.00005 -0.00006 1.91027 A29 1.91064 0.00004 -0.00003 0.00062 0.00059 1.91123 A30 1.91072 -0.00001 0.00003 -0.00029 -0.00027 1.91046 D1 1.04743 0.00003 -0.00009 0.00002 -0.00007 1.04736 D2 3.14140 0.00002 -0.00015 0.00000 -0.00015 3.14125 D3 -1.04705 -0.00001 -0.00007 -0.00071 -0.00078 -1.04783 D4 -3.14094 0.00001 -0.00001 -0.00048 -0.00049 -3.14143 D5 -1.04698 0.00000 -0.00007 -0.00050 -0.00057 -1.04755 D6 1.04776 -0.00003 0.00001 -0.00121 -0.00120 1.04656 D7 -1.04640 0.00001 0.00005 -0.00057 -0.00052 -1.04692 D8 1.04756 -0.00001 -0.00001 -0.00059 -0.00060 1.04696 D9 -3.14088 -0.00003 0.00007 -0.00130 -0.00123 3.14107 D10 1.04521 0.00001 -0.00020 0.00255 0.00235 1.04757 D11 -1.04898 0.00001 -0.00014 0.00269 0.00255 -1.04643 D12 3.13988 0.00001 -0.00016 0.00271 0.00255 -3.14076 D13 3.13956 0.00000 -0.00022 0.00232 0.00210 -3.14153 D14 1.04536 0.00000 -0.00016 0.00246 0.00230 1.04765 D15 -1.04897 0.00000 -0.00017 0.00247 0.00230 -1.04667 D16 -1.04879 0.00001 -0.00014 0.00242 0.00228 -1.04651 D17 3.14020 0.00001 -0.00008 0.00256 0.00248 -3.14051 D18 1.04587 0.00001 -0.00010 0.00257 0.00248 1.04835 D19 1.04641 0.00000 -0.00001 0.00555 0.00553 1.05195 D20 3.14045 0.00001 -0.00010 0.00573 0.00563 -3.13710 D21 -1.04846 0.00004 -0.00012 0.00628 0.00615 -1.04231 D22 3.14134 -0.00001 0.00004 0.00521 0.00525 -3.13659 D23 -1.04781 -0.00001 -0.00004 0.00540 0.00535 -1.04246 D24 1.04647 0.00002 -0.00007 0.00594 0.00587 1.05234 D25 -1.04783 0.00002 0.00003 0.00572 0.00575 -1.04208 D26 1.04620 0.00002 -0.00005 0.00590 0.00585 1.05206 D27 3.14048 0.00005 -0.00008 0.00645 0.00637 -3.13633 D28 3.14018 0.00003 -0.00041 0.00143 0.00102 3.14120 D29 1.04582 0.00001 -0.00037 0.00089 0.00053 1.04634 D30 -1.04827 0.00001 -0.00036 0.00076 0.00040 -1.04787 D31 -1.04842 0.00001 -0.00040 0.00104 0.00063 -1.04779 D32 3.14040 -0.00001 -0.00036 0.00050 0.00014 3.14054 D33 1.04632 -0.00001 -0.00035 0.00036 0.00001 1.04633 D34 1.04596 0.00000 -0.00037 0.00090 0.00053 1.04649 D35 -1.04840 -0.00002 -0.00033 0.00036 0.00003 -1.04837 D36 3.14070 -0.00002 -0.00032 0.00023 -0.00009 3.14061 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.013256 0.001800 NO RMS Displacement 0.005121 0.001200 NO Predicted change in Energy=-2.257025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063172 -1.249518 0.778250 2 1 0 1.547725 -1.855067 0.008137 3 1 0 1.829724 -0.758540 1.383141 4 1 0 0.462365 -1.899357 1.419640 5 6 0 -1.269771 -0.825132 -1.002539 6 1 0 -1.879352 -1.472735 -0.367269 7 1 0 -1.912923 -0.077697 -1.473996 8 1 0 -0.794342 -1.430047 -1.778857 9 6 0 -0.800627 1.000180 1.286600 10 1 0 -0.041430 1.503347 1.890745 11 1 0 -1.446135 1.751178 0.824052 12 1 0 -1.404302 0.357779 1.932802 13 6 0 1.007122 1.074539 -1.062669 14 1 0 0.372097 1.828646 -1.534506 15 1 0 1.772597 1.574489 -0.463779 16 1 0 1.493075 0.478513 -1.839439 17 15 0 0.000115 -0.000044 -0.000446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092957 0.000000 3 H 1.092957 1.781160 0.000000 4 H 1.092996 1.781097 1.781142 0.000000 5 C 2.965457 3.165519 3.911876 3.165629 0.000000 6 H 3.165516 3.468712 4.163083 2.976355 1.092954 7 H 3.911895 4.163153 4.757540 4.163360 1.092966 8 H 3.165714 2.976452 4.163517 3.468421 1.092989 9 C 2.965352 3.911734 3.165622 3.165465 2.965133 10 H 3.167974 4.165162 2.979096 3.471908 3.911742 11 H 3.911892 4.757511 4.164434 4.162151 3.163054 12 H 3.163040 4.161188 3.465143 2.973625 3.167586 13 C 2.965361 3.165670 3.165254 3.911863 2.965907 14 H 3.911716 4.163122 4.163036 4.757429 3.165636 15 H 3.165587 3.469168 2.976138 4.163122 3.912090 16 H 3.165945 2.976931 3.468235 4.163920 3.167524 17 P 1.815942 2.415839 2.416009 2.416135 1.815921 6 7 8 9 10 6 H 0.000000 7 H 1.781040 0.000000 8 H 1.780913 1.781295 0.000000 9 C 3.164528 3.165424 3.911914 0.000000 10 H 4.163370 4.162172 4.757905 1.092954 0.000000 11 H 3.464179 2.973836 4.161749 1.092990 1.781137 12 H 2.977713 3.471975 4.164707 1.093015 1.780875 13 C 3.912023 3.165992 3.167199 2.965223 3.163225 14 H 4.163001 2.976428 3.469779 3.165482 3.465425 15 H 4.757270 4.163330 4.164834 3.164670 2.973136 16 H 4.165084 3.470410 2.979689 3.912202 4.161643 17 P 2.415734 2.416008 2.416364 1.816074 2.416302 11 12 13 14 15 11 H 0.000000 12 H 1.781190 0.000000 13 C 3.167969 3.911721 0.000000 14 H 2.979054 4.164285 1.092962 0.000000 15 H 3.471305 4.161330 1.092964 1.781138 0.000000 16 H 4.165671 4.758064 1.093055 1.781134 1.780938 17 P 2.416239 2.416169 1.815795 2.415744 2.415683 16 17 16 H 0.000000 17 P 2.416577 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 -0.208460 1.708355 0.579333 2 1 0 -0.348582 2.374732 -0.275571 3 1 0 -1.082743 1.773922 1.231933 4 1 0 0.678506 2.021453 1.136021 5 6 0 1.454387 -0.098691 -1.083033 6 1 0 2.347306 0.207146 -0.531937 7 1 0 1.584871 -1.125100 -1.435219 8 1 0 1.321347 0.561579 -1.943828 9 6 0 0.232535 -1.098931 1.426671 10 1 0 -0.641892 -1.047578 2.080345 11 1 0 0.363670 -2.128445 1.083841 12 1 0 1.118333 -0.792988 1.989201 13 6 0 -1.478370 -0.510800 -0.922682 14 1 0 -1.358306 -1.538609 -1.274475 15 1 0 -2.356759 -0.454111 -0.274771 16 1 0 -1.625032 0.147453 -1.782894 17 15 0 -0.000085 0.000063 -0.000292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3126075 3.3120148 3.3115243 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7944417457 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.827004879 A.U. after 11 cycles Convg = 0.2098D-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 -0.000376652 0.000444376 -0.000278938 2 1 0.000255716 -0.000277434 0.000078813 3 1 0.000228734 -0.000176619 0.000187679 4 1 0.000151311 -0.000246876 0.000154402 5 6 0.000448121 0.000291148 0.000391648 6 1 -0.000290807 -0.000156876 -0.000112047 7 1 -0.000240007 -0.000081788 -0.000188749 8 1 -0.000176030 -0.000153859 -0.000233926 9 6 0.000184396 -0.000296337 -0.000272140 10 1 -0.000045685 0.000195803 0.000247296 11 1 -0.000173295 0.000259163 0.000228523 12 1 -0.000170930 0.000119038 0.000193784 13 6 -0.000332646 -0.000339369 0.000326096 14 1 0.000133721 0.000253919 -0.000204951 15 1 0.000203585 0.000219493 -0.000116503 16 1 0.000138227 0.000131429 -0.000202506 17 15 0.000062241 -0.000185211 -0.000198481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448121 RMS 0.000234506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000525223 RMS 0.000193493 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-04 DEPred=-2.26D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 5.97D-02 DXNew= 7.3896D-01 1.7919D-01 Trust test= 1.18D+00 RLast= 5.97D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00313 0.00313 0.00314 0.00315 0.04795 Eigenvalues --- 0.04803 0.04806 0.05704 0.05705 0.05706 Eigenvalues --- 0.05707 0.05708 0.05710 0.05710 0.05710 Eigenvalues --- 0.12001 0.14421 0.14424 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.21632 Eigenvalues --- 0.21640 0.21642 0.24316 0.34444 0.34447 Eigenvalues --- 0.34449 0.34451 0.34451 0.34451 0.34451 Eigenvalues --- 0.34452 0.34452 0.34453 0.34459 0.34618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.93088386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08059 -0.08059 Iteration 1 RMS(Cart)= 0.00277222 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06539 0.00020 0.00006 0.00054 0.00060 2.06599 R2 2.06539 0.00019 0.00005 0.00052 0.00057 2.06596 R3 2.06546 0.00016 0.00006 0.00041 0.00047 2.06593 R4 3.43163 0.00039 -0.00149 0.00209 0.00060 3.43223 R5 2.06538 0.00019 0.00006 0.00051 0.00057 2.06595 R6 2.06541 0.00016 0.00005 0.00042 0.00048 2.06588 R7 2.06545 0.00018 0.00006 0.00048 0.00054 2.06599 R8 3.43159 0.00031 -0.00147 0.00166 0.00019 3.43178 R9 2.06538 0.00019 0.00005 0.00051 0.00056 2.06595 R10 2.06545 0.00019 0.00006 0.00052 0.00058 2.06603 R11 2.06550 0.00013 0.00007 0.00033 0.00040 2.06590 R12 3.43188 0.00053 -0.00145 0.00271 0.00126 3.43314 R13 2.06540 0.00018 0.00005 0.00049 0.00054 2.06594 R14 2.06540 0.00018 0.00006 0.00047 0.00053 2.06593 R15 2.06558 0.00014 0.00007 0.00034 0.00041 2.06598 R16 3.43135 0.00035 -0.00150 0.00192 0.00042 3.43177 A1 1.90489 -0.00032 -0.00074 -0.00132 -0.00206 1.90283 A2 1.90474 -0.00031 -0.00067 -0.00131 -0.00199 1.90275 A3 1.91623 0.00037 0.00070 0.00184 0.00254 1.91877 A4 1.90481 -0.00030 -0.00071 -0.00150 -0.00222 1.90259 A5 1.91645 0.00027 0.00072 0.00108 0.00179 1.91824 A6 1.91657 0.00028 0.00069 0.00117 0.00185 1.91843 A7 1.90469 -0.00030 -0.00072 -0.00137 -0.00210 1.90260 A8 1.90446 -0.00027 -0.00071 -0.00093 -0.00165 1.90282 A9 1.91612 0.00031 0.00069 0.00142 0.00211 1.91823 A10 1.90505 -0.00029 -0.00072 -0.00135 -0.00208 1.90297 A11 1.91646 0.00027 0.00072 0.00100 0.00171 1.91817 A12 1.91690 0.00028 0.00074 0.00119 0.00192 1.91883 A13 1.90482 -0.00031 -0.00073 -0.00140 -0.00214 1.90268 A14 1.90437 -0.00024 -0.00072 -0.00092 -0.00164 1.90273 A15 1.91667 0.00025 0.00070 0.00096 0.00166 1.91834 A16 1.90482 -0.00030 -0.00068 -0.00137 -0.00205 1.90277 A17 1.91656 0.00037 0.00072 0.00173 0.00245 1.91901 A18 1.91645 0.00024 0.00070 0.00094 0.00163 1.91808 A19 1.90484 -0.00030 -0.00071 -0.00131 -0.00202 1.90282 A20 1.90472 -0.00028 -0.00068 -0.00127 -0.00195 1.90276 A21 1.91627 0.00033 0.00067 0.00152 0.00219 1.91846 A22 1.90440 -0.00025 -0.00073 -0.00093 -0.00166 1.90275 A23 1.91619 0.00027 0.00069 0.00117 0.00185 1.91804 A24 1.91726 0.00022 0.00074 0.00077 0.00151 1.91877 A25 1.91068 0.00004 0.00002 0.00052 0.00053 1.91122 A26 1.91046 -0.00004 -0.00002 -0.00043 -0.00045 1.91002 A27 1.91069 0.00001 -0.00002 0.00016 0.00014 1.91084 A28 1.91027 -0.00001 0.00000 -0.00012 -0.00013 1.91014 A29 1.91123 -0.00001 0.00005 0.00002 0.00007 1.91130 A30 1.91046 0.00001 -0.00002 -0.00015 -0.00017 1.91028 D1 1.04736 0.00002 -0.00001 0.00314 0.00313 1.05049 D2 3.14125 0.00001 -0.00001 0.00304 0.00303 -3.13891 D3 -1.04783 0.00000 -0.00006 0.00269 0.00263 -1.04520 D4 -3.14143 0.00003 -0.00004 0.00333 0.00329 -3.13814 D5 -1.04755 0.00002 -0.00005 0.00323 0.00319 -1.04436 D6 1.04656 0.00001 -0.00010 0.00289 0.00279 1.04935 D7 -1.04692 0.00000 -0.00004 0.00288 0.00284 -1.04409 D8 1.04696 0.00000 -0.00005 0.00278 0.00273 1.04969 D9 3.14107 -0.00001 -0.00010 0.00244 0.00234 -3.13978 D10 1.04757 0.00000 0.00019 0.00195 0.00214 1.04970 D11 -1.04643 0.00003 0.00021 0.00223 0.00243 -1.04400 D12 -3.14076 0.00003 0.00021 0.00248 0.00268 -3.13807 D13 -3.14153 -0.00001 0.00017 0.00176 0.00193 -3.13960 D14 1.04765 0.00002 0.00019 0.00205 0.00223 1.04989 D15 -1.04667 0.00002 0.00019 0.00230 0.00248 -1.04419 D16 -1.04651 -0.00002 0.00018 0.00146 0.00165 -1.04487 D17 -3.14051 0.00000 0.00020 0.00175 0.00195 -3.13857 D18 1.04835 0.00000 0.00020 0.00199 0.00219 1.05054 D19 1.05195 -0.00002 0.00045 -0.00502 -0.00458 1.04737 D20 -3.13710 0.00000 0.00045 -0.00473 -0.00427 -3.14138 D21 -1.04231 -0.00001 0.00050 -0.00487 -0.00437 -1.04668 D22 -3.13659 -0.00003 0.00042 -0.00506 -0.00464 -3.14123 D23 -1.04246 0.00000 0.00043 -0.00477 -0.00434 -1.04679 D24 1.05234 -0.00002 0.00047 -0.00491 -0.00444 1.04790 D25 -1.04208 -0.00002 0.00046 -0.00507 -0.00461 -1.04669 D26 1.05206 0.00000 0.00047 -0.00478 -0.00431 1.04775 D27 -3.13633 -0.00002 0.00051 -0.00492 -0.00441 -3.14074 D28 3.14120 0.00003 0.00008 0.00145 0.00153 -3.14045 D29 1.04634 -0.00002 0.00004 0.00070 0.00075 1.04709 D30 -1.04787 -0.00001 0.00003 0.00094 0.00097 -1.04690 D31 -1.04779 0.00003 0.00005 0.00152 0.00157 -1.04622 D32 3.14054 -0.00002 0.00001 0.00077 0.00078 3.14132 D33 1.04633 -0.00001 0.00000 0.00100 0.00100 1.04733 D34 1.04649 0.00003 0.00004 0.00158 0.00163 1.04812 D35 -1.04837 -0.00001 0.00000 0.00084 0.00084 -1.04753 D36 3.14061 0.00000 -0.00001 0.00107 0.00106 -3.14152 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.008853 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-8.522564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063978 -1.249307 0.778436 2 1 0 1.552409 -1.854738 0.010232 3 1 0 1.829406 -0.759455 1.386203 4 1 0 0.464594 -1.901946 1.418736 5 6 0 -1.270157 -0.825589 -1.002451 6 1 0 -1.882447 -1.472088 -0.368145 7 1 0 -1.913268 -0.079334 -1.476411 8 1 0 -0.796752 -1.432832 -1.778589 9 6 0 -0.800595 1.000168 1.286883 10 1 0 -0.042280 1.500903 1.894685 11 1 0 -1.443778 1.755048 0.826701 12 1 0 -1.408089 0.359641 1.931724 13 6 0 1.006637 1.074695 -1.063462 14 1 0 0.373141 1.830367 -1.535519 15 1 0 1.773688 1.575119 -0.466476 16 1 0 1.492452 0.480258 -1.841839 17 15 0 0.000171 -0.000373 -0.000841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093275 0.000000 3 H 1.093259 1.780356 0.000000 4 H 1.093244 1.780296 1.780184 0.000000 5 C 2.966359 3.170419 3.913736 3.167026 0.000000 6 H 3.169495 3.476755 4.166945 2.980994 1.093253 7 H 3.913716 4.168104 4.760749 4.166296 1.093219 8 H 3.167708 2.982690 4.167259 3.468998 1.093273 9 C 2.965686 3.913689 3.165919 3.168652 2.965625 10 H 3.167566 4.165877 2.978419 3.473159 3.913265 11 H 3.913735 4.761756 4.165274 4.167253 3.167906 12 H 3.167002 4.166552 3.468623 2.980751 3.167519 13 C 2.965951 3.167375 3.168898 3.913504 2.966242 14 H 3.913571 4.166536 4.167055 4.760898 3.168389 15 H 3.167156 3.469890 2.980899 4.166262 3.913523 16 H 3.168727 2.980934 3.474289 4.166862 3.168883 17 P 1.816259 2.418313 2.417891 2.418030 1.816022 6 7 8 9 10 6 H 0.000000 7 H 1.780159 0.000000 8 H 1.780344 1.780415 0.000000 9 C 3.165687 3.168463 3.913646 0.000000 10 H 4.164768 4.166777 4.761194 1.093252 0.000000 11 H 3.469077 2.981560 4.167584 1.093296 1.780275 12 H 2.978195 3.473224 4.165706 1.093226 1.780248 13 C 3.913614 3.166726 3.170381 2.965765 3.167415 14 H 4.166131 2.979617 3.475083 3.167466 3.470940 15 H 4.760511 4.165433 4.168522 3.167297 2.979653 16 H 4.168138 3.470679 2.984019 3.913729 4.166382 17 P 2.417665 2.417600 2.418142 1.816740 2.418399 11 12 13 14 15 11 H 0.000000 12 H 1.780312 0.000000 13 C 3.168616 3.913227 0.000000 14 H 2.981098 4.166244 1.093250 0.000000 15 H 3.472286 4.165628 1.093245 1.780320 0.000000 16 H 4.167450 4.761036 1.093272 1.780304 1.780292 17 P 2.418950 2.418184 1.816015 2.417840 2.417510 16 17 16 H 0.000000 17 P 2.418095 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 -1.100394 1.276227 -0.677746 2 1 0 -1.271609 1.094430 -1.742117 3 1 0 -2.059840 1.256583 -0.154015 4 1 0 -0.646891 2.263159 -0.553313 5 6 0 1.591655 0.045905 -0.873859 6 1 0 2.058491 1.026082 -0.745328 7 1 0 2.258722 -0.721621 -0.472546 8 1 0 1.437238 -0.138159 -1.940406 9 6 0 0.271563 0.312119 1.768378 10 1 0 -0.682345 0.285852 2.301829 11 1 0 0.933699 -0.451759 2.184744 12 1 0 0.730092 1.294864 1.906606 13 6 0 -0.762839 -1.634065 -0.216098 14 1 0 -0.106503 -2.408142 0.190378 15 1 0 -1.721833 -1.668888 0.307641 16 1 0 -0.929802 -1.830337 -1.278568 17 15 0 0.000045 -0.000212 -0.000597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100813 3.3095725 3.3089943 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6998142470 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.826996096 A.U. after 10 cycles Convg = 0.7995D-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 -0.000011506 -0.000032925 -0.000017973 2 1 0.000013861 -0.000014663 0.000006894 3 1 0.000021318 0.000005406 -0.000012918 4 1 -0.000001375 -0.000033751 0.000040329 5 6 -0.000047309 -0.000057130 -0.000037749 6 1 0.000005131 -0.000060009 0.000005984 7 1 -0.000062165 -0.000004552 -0.000045643 8 1 -0.000054491 -0.000036035 -0.000022666 9 6 0.000081151 -0.000112345 -0.000165631 10 1 0.000000504 0.000025644 0.000067166 11 1 0.000010784 -0.000024176 -0.000023608 12 1 -0.000025344 0.000008211 0.000027976 13 6 -0.000016342 -0.000072131 -0.000045051 14 1 0.000001287 0.000028558 -0.000032882 15 1 0.000074441 0.000058139 -0.000051679 16 1 -0.000007646 -0.000009126 -0.000009736 17 15 0.000017700 0.000330886 0.000317188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330886 RMS 0.000078334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237962 RMS 0.000048029 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.78D-06 DEPred=-8.52D-06 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.02D-02 DXMaxT set to 2.20D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00302 0.00313 0.00313 0.00325 0.04787 Eigenvalues --- 0.04805 0.04868 0.05667 0.05685 0.05685 Eigenvalues --- 0.05687 0.05688 0.05689 0.05689 0.05717 Eigenvalues --- 0.10942 0.14425 0.14432 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16387 0.20978 Eigenvalues --- 0.21639 0.21641 0.24430 0.34060 0.34444 Eigenvalues --- 0.34447 0.34449 0.34451 0.34451 0.34451 Eigenvalues --- 0.34451 0.34452 0.34453 0.34459 0.34686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.19506302D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06253 -0.05489 -0.00763 Iteration 1 RMS(Cart)= 0.00174771 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06599 0.00001 0.00004 0.00005 0.00010 2.06609 R2 2.06596 0.00000 0.00004 0.00003 0.00007 2.06603 R3 2.06593 0.00005 0.00004 0.00016 0.00019 2.06613 R4 3.43223 0.00007 -0.00010 0.00037 0.00027 3.43250 R5 2.06595 0.00003 0.00004 0.00009 0.00013 2.06608 R6 2.06588 0.00006 0.00003 0.00019 0.00023 2.06611 R7 2.06599 0.00002 0.00004 0.00007 0.00011 2.06609 R8 3.43178 0.00024 -0.00013 0.00116 0.00103 3.43281 R9 2.06595 0.00004 0.00004 0.00015 0.00019 2.06614 R10 2.06603 -0.00002 0.00004 -0.00003 0.00001 2.06604 R11 2.06590 0.00003 0.00003 0.00011 0.00014 2.06604 R12 3.43314 -0.00015 -0.00006 -0.00070 -0.00076 3.43238 R13 2.06594 0.00003 0.00004 0.00011 0.00015 2.06609 R14 2.06593 0.00006 0.00004 0.00020 0.00024 2.06618 R15 2.06598 0.00000 0.00003 0.00001 0.00004 2.06603 R16 3.43177 0.00011 -0.00012 0.00056 0.00045 3.43222 A1 1.90283 -0.00002 -0.00020 -0.00021 -0.00041 1.90242 A2 1.90275 -0.00002 -0.00019 -0.00014 -0.00033 1.90242 A3 1.91877 0.00002 0.00023 0.00012 0.00034 1.91911 A4 1.90259 -0.00001 -0.00021 -0.00004 -0.00024 1.90235 A5 1.91824 0.00000 0.00018 -0.00001 0.00017 1.91841 A6 1.91843 0.00003 0.00018 0.00027 0.00045 1.91888 A7 1.90260 -0.00002 -0.00020 -0.00003 -0.00023 1.90237 A8 1.90282 -0.00005 -0.00017 -0.00055 -0.00072 1.90210 A9 1.91823 0.00000 0.00020 0.00002 0.00022 1.91844 A10 1.90297 -0.00006 -0.00020 -0.00037 -0.00057 1.90240 A11 1.91817 0.00006 0.00018 0.00051 0.00069 1.91886 A12 1.91883 0.00007 0.00019 0.00040 0.00059 1.91942 A13 1.90268 0.00000 -0.00020 0.00011 -0.00010 1.90258 A14 1.90273 -0.00005 -0.00017 -0.00023 -0.00040 1.90232 A15 1.91834 0.00009 0.00017 0.00068 0.00085 1.91918 A16 1.90277 0.00000 -0.00019 -0.00023 -0.00043 1.90234 A17 1.91901 -0.00006 0.00022 -0.00040 -0.00018 1.91883 A18 1.91808 0.00002 0.00017 0.00007 0.00024 1.91832 A19 1.90282 -0.00006 -0.00019 -0.00028 -0.00047 1.90234 A20 1.90276 -0.00001 -0.00019 -0.00024 -0.00043 1.90233 A21 1.91846 0.00003 0.00020 0.00021 0.00041 1.91887 A22 1.90275 -0.00005 -0.00017 -0.00031 -0.00048 1.90226 A23 1.91804 0.00012 0.00018 0.00087 0.00105 1.91909 A24 1.91877 -0.00003 0.00016 -0.00025 -0.00009 1.91868 A25 1.91122 -0.00002 0.00004 -0.00069 -0.00066 1.91056 A26 1.91002 0.00001 -0.00003 0.00024 0.00021 1.91023 A27 1.91084 0.00000 0.00001 0.00010 0.00011 1.91094 A28 1.91014 -0.00002 -0.00001 -0.00022 -0.00023 1.90991 A29 1.91130 -0.00002 0.00001 -0.00035 -0.00034 1.91095 A30 1.91028 0.00005 -0.00001 0.00093 0.00091 1.91120 D1 1.05049 0.00000 0.00020 -0.00095 -0.00075 1.04974 D2 -3.13891 -0.00003 0.00019 -0.00149 -0.00131 -3.14022 D3 -1.04520 0.00004 0.00016 -0.00015 0.00001 -1.04519 D4 -3.13814 -0.00001 0.00020 -0.00114 -0.00093 -3.13907 D5 -1.04436 -0.00004 0.00020 -0.00168 -0.00149 -1.04585 D6 1.04935 0.00003 0.00017 -0.00034 -0.00018 1.04918 D7 -1.04409 -0.00001 0.00017 -0.00102 -0.00084 -1.04493 D8 1.04969 -0.00003 0.00017 -0.00157 -0.00140 1.04829 D9 -3.13978 0.00003 0.00014 -0.00022 -0.00009 -3.13986 D10 1.04970 -0.00002 0.00015 -0.00311 -0.00296 1.04674 D11 -1.04400 0.00000 0.00017 -0.00285 -0.00268 -1.04668 D12 -3.13807 -0.00005 0.00019 -0.00363 -0.00344 -3.14152 D13 -3.13960 0.00000 0.00014 -0.00282 -0.00268 3.14091 D14 1.04989 0.00001 0.00016 -0.00255 -0.00240 1.04749 D15 -1.04419 -0.00003 0.00017 -0.00333 -0.00316 -1.04735 D16 -1.04487 0.00001 0.00012 -0.00270 -0.00258 -1.04745 D17 -3.13857 0.00002 0.00014 -0.00244 -0.00230 -3.14087 D18 1.05054 -0.00002 0.00016 -0.00322 -0.00307 1.04748 D19 1.04737 0.00001 -0.00024 -0.00217 -0.00241 1.04496 D20 -3.14138 -0.00002 -0.00022 -0.00300 -0.00323 3.13858 D21 -1.04668 -0.00002 -0.00023 -0.00301 -0.00323 -1.04991 D22 -3.14123 0.00003 -0.00025 -0.00186 -0.00211 3.13985 D23 -1.04679 0.00000 -0.00023 -0.00269 -0.00292 -1.04972 D24 1.04790 -0.00001 -0.00023 -0.00270 -0.00293 1.04498 D25 -1.04669 0.00000 -0.00024 -0.00235 -0.00260 -1.04929 D26 1.04775 -0.00003 -0.00022 -0.00319 -0.00341 1.04433 D27 -3.14074 -0.00003 -0.00023 -0.00319 -0.00342 3.13903 D28 -3.14045 -0.00004 0.00010 0.00039 0.00050 -3.13995 D29 1.04709 0.00001 0.00005 0.00140 0.00145 1.04854 D30 -1.04690 0.00001 0.00006 0.00132 0.00138 -1.04552 D31 -1.04622 -0.00002 0.00010 0.00072 0.00082 -1.04540 D32 3.14132 0.00002 0.00005 0.00172 0.00177 -3.14009 D33 1.04733 0.00002 0.00006 0.00164 0.00171 1.04904 D34 1.04812 -0.00002 0.00011 0.00072 0.00083 1.04894 D35 -1.04753 0.00002 0.00005 0.00172 0.00178 -1.04575 D36 -3.14152 0.00002 0.00007 0.00165 0.00171 -3.13981 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-9.760361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063964 -1.249079 0.778820 2 1 0 1.551893 -1.855207 0.010772 3 1 0 1.830160 -0.759659 1.386032 4 1 0 0.464866 -1.901473 1.419812 5 6 0 -1.269981 -0.825657 -1.002174 6 1 0 -1.880397 -1.474608 -0.368445 7 1 0 -1.915408 -0.080208 -1.474531 8 1 0 -0.796960 -1.431070 -1.780054 9 6 0 -0.800898 1.000234 1.286988 10 1 0 -0.043484 1.499242 1.897510 11 1 0 -1.442101 1.756607 0.826481 12 1 0 -1.410978 0.360032 1.929835 13 6 0 1.006990 1.074827 -1.063889 14 1 0 0.374006 1.831233 -1.535636 15 1 0 1.775606 1.574962 -0.468441 16 1 0 1.491401 0.479997 -1.842873 17 15 0 0.000428 0.000363 -0.000343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093326 0.000000 3 H 1.093296 1.780169 0.000000 4 H 1.093346 1.780214 1.780143 0.000000 5 C 2.966230 3.170016 3.913919 3.167505 0.000000 6 H 3.168018 3.474086 4.166243 2.979988 1.093324 7 H 3.914142 4.168803 4.761697 4.166524 1.093340 8 H 3.169226 2.983967 4.168532 3.471688 1.093330 9 C 2.965696 3.913808 3.166938 3.168549 2.965498 10 H 3.167204 4.166214 2.979057 3.471524 3.913773 11 H 3.913666 4.761783 4.165619 4.167747 3.168863 12 H 3.168503 4.167576 3.471945 2.982167 3.165820 13 C 2.966372 3.168109 3.169394 3.914208 2.966521 14 H 3.914214 4.167570 4.167644 4.761935 3.169597 15 H 3.168171 3.470700 2.982030 4.167630 3.914517 16 H 3.169492 2.982086 3.475246 4.167767 3.168081 17 P 1.816400 2.418741 2.418179 2.418578 1.816567 6 7 8 9 10 6 H 0.000000 7 H 1.780170 0.000000 8 H 1.779992 1.780196 0.000000 9 C 3.167115 3.167882 3.913822 0.000000 10 H 4.165643 4.167664 4.762240 1.093354 0.000000 11 H 3.472852 2.982040 4.167915 1.093302 1.780301 12 H 2.977977 3.469578 4.165134 1.093302 1.780136 13 C 3.914111 3.169091 3.169645 2.966588 3.170726 14 H 4.168124 2.983079 3.474698 3.168307 3.474336 15 H 4.761957 4.168379 4.168292 3.170207 2.985388 16 H 4.166946 3.472153 2.982066 3.914244 4.169555 17 P 2.418376 2.418708 2.419132 1.816338 2.418762 11 12 13 14 15 11 H 0.000000 12 H 1.780107 0.000000 13 C 3.168022 3.914062 0.000000 14 H 2.980506 4.166545 1.093327 0.000000 15 H 3.473248 4.169184 1.093373 1.780186 0.000000 16 H 4.166607 4.761461 1.093295 1.780114 1.780108 17 P 2.418454 2.418060 1.816251 2.418424 2.418622 16 17 16 H 0.000000 17 P 2.418256 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 0.095342 1.617605 -0.820583 2 1 0 -0.422474 1.579183 -1.782744 3 1 0 -0.373507 2.381294 -0.194279 4 1 0 1.140971 1.888687 -0.989644 5 6 0 0.785347 -1.258242 -1.048445 6 1 0 1.834462 -1.000574 -1.216736 7 1 0 0.732638 -2.235585 -0.561194 8 1 0 0.273530 -1.313327 -2.013006 9 6 0 0.861443 0.079945 1.596862 10 1 0 0.397077 0.837350 2.234140 11 1 0 0.807171 -0.889783 2.098849 12 1 0 1.911428 0.341502 1.440567 13 6 0 -1.741646 -0.439296 0.272115 14 1 0 -1.807912 -1.411677 0.767542 15 1 0 -2.222670 0.314327 0.901505 16 1 0 -2.266945 -0.491181 -0.685310 17 15 0 -0.000446 -0.000019 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096296 3.3088795 3.3079557 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6725619670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.826987730 A.U. after 11 cycles Convg = 0.1732D-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 0.000057608 0.000006628 -0.000030648 2 1 -0.000015757 -0.000009267 0.000009259 3 1 0.000025977 -0.000004958 -0.000008699 4 1 0.000023025 -0.000001923 -0.000051953 5 6 -0.000026519 -0.000021919 -0.000039602 6 1 0.000007180 0.000003718 0.000002883 7 1 0.000034477 0.000010813 0.000042504 8 1 0.000031904 0.000047720 0.000020677 9 6 0.000054008 0.000006715 0.000063625 10 1 -0.000021993 0.000002817 -0.000031160 11 1 -0.000046900 0.000017774 0.000048316 12 1 0.000006834 -0.000018927 -0.000046477 13 6 0.000039409 0.000057859 -0.000004306 14 1 0.000001651 -0.000028669 -0.000001615 15 1 -0.000072735 -0.000051396 0.000012620 16 1 -0.000006009 0.000014008 0.000002300 17 15 -0.000092159 -0.000030994 0.000012276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092159 RMS 0.000033711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083301 RMS 0.000027737 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 8.37D-06 DEPred=-9.76D-07 R=-8.57D+00 Trust test=-8.57D+00 RLast= 1.36D-02 DXMaxT set to 1.10D-01 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00285 0.00313 0.00318 0.00361 0.04323 Eigenvalues --- 0.04801 0.05039 0.05574 0.05681 0.05681 Eigenvalues --- 0.05682 0.05684 0.05685 0.05693 0.05834 Eigenvalues --- 0.10456 0.14392 0.14458 0.15863 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.17789 0.21406 Eigenvalues --- 0.21638 0.23499 0.25299 0.34351 0.34444 Eigenvalues --- 0.34448 0.34449 0.34451 0.34451 0.34451 Eigenvalues --- 0.34451 0.34453 0.34459 0.34645 0.36254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.43768491D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79126 0.21062 -0.00014 -0.00174 Iteration 1 RMS(Cart)= 0.00085412 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06609 -0.00002 -0.00002 -0.00001 -0.00003 2.06606 R2 2.06603 0.00001 -0.00001 0.00005 0.00004 2.06607 R3 2.06613 -0.00003 -0.00004 -0.00001 -0.00005 2.06608 R4 3.43250 0.00002 -0.00009 0.00026 0.00017 3.43267 R5 2.06608 0.00000 -0.00003 0.00004 0.00001 2.06610 R6 2.06611 -0.00003 -0.00005 0.00000 -0.00004 2.06607 R7 2.06609 -0.00003 -0.00002 -0.00002 -0.00004 2.06605 R8 3.43281 -0.00007 -0.00025 0.00020 -0.00005 3.43276 R9 2.06614 -0.00003 -0.00004 -0.00001 -0.00004 2.06610 R10 2.06604 0.00003 0.00000 0.00007 0.00007 2.06611 R11 2.06604 -0.00003 -0.00003 -0.00002 -0.00005 2.06599 R12 3.43238 0.00003 0.00013 -0.00006 0.00007 3.43245 R13 2.06609 -0.00003 -0.00003 -0.00002 -0.00004 2.06604 R14 2.06618 -0.00007 -0.00005 -0.00007 -0.00012 2.06606 R15 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R16 3.43222 -0.00003 -0.00012 0.00012 0.00000 3.43222 A1 1.90242 -0.00001 0.00007 -0.00009 -0.00003 1.90239 A2 1.90242 -0.00002 0.00005 -0.00032 -0.00027 1.90215 A3 1.91911 0.00002 -0.00005 0.00014 0.00009 1.91920 A4 1.90235 0.00001 0.00003 0.00003 0.00006 1.90241 A5 1.91841 0.00002 -0.00002 0.00019 0.00018 1.91858 A6 1.91888 -0.00001 -0.00008 0.00004 -0.00004 1.91884 A7 1.90237 0.00002 0.00003 0.00007 0.00010 1.90246 A8 1.90210 0.00003 0.00013 0.00001 0.00014 1.90224 A9 1.91844 0.00001 -0.00003 0.00015 0.00013 1.91857 A10 1.90240 0.00005 0.00010 -0.00004 0.00007 1.90247 A11 1.91886 -0.00005 -0.00012 -0.00008 -0.00020 1.91866 A12 1.91942 -0.00006 -0.00010 -0.00012 -0.00022 1.91919 A13 1.90258 -0.00003 0.00000 -0.00012 -0.00012 1.90246 A14 1.90232 0.00004 0.00007 0.00011 0.00017 1.90250 A15 1.91918 0.00000 -0.00016 0.00032 0.00016 1.91935 A16 1.90234 -0.00002 0.00007 -0.00033 -0.00026 1.90209 A17 1.91883 0.00008 0.00006 0.00026 0.00031 1.91915 A18 1.91832 -0.00006 -0.00003 -0.00024 -0.00027 1.91805 A19 1.90234 0.00004 0.00008 0.00008 0.00016 1.90251 A20 1.90233 -0.00001 0.00007 -0.00013 -0.00006 1.90227 A21 1.91887 0.00002 -0.00007 0.00024 0.00017 1.91904 A22 1.90226 0.00003 0.00008 -0.00007 0.00002 1.90228 A23 1.91909 -0.00008 -0.00020 -0.00008 -0.00028 1.91881 A24 1.91868 0.00001 0.00004 -0.00005 -0.00001 1.91868 A25 1.91056 0.00001 0.00014 -0.00016 -0.00002 1.91054 A26 1.91023 0.00002 -0.00005 0.00033 0.00028 1.91051 A27 1.91094 -0.00004 -0.00002 -0.00036 -0.00038 1.91056 A28 1.90991 -0.00001 0.00005 0.00007 0.00011 1.91003 A29 1.91095 0.00000 0.00007 -0.00026 -0.00019 1.91077 A30 1.91120 0.00001 -0.00019 0.00039 0.00020 1.91139 D1 1.04974 -0.00003 0.00016 -0.00127 -0.00111 1.04864 D2 -3.14022 -0.00001 0.00028 -0.00109 -0.00081 -3.14103 D3 -1.04519 -0.00001 0.00000 -0.00063 -0.00063 -1.04582 D4 -3.13907 -0.00001 0.00020 -0.00117 -0.00097 -3.14005 D5 -1.04585 0.00000 0.00032 -0.00099 -0.00068 -1.04653 D6 1.04918 0.00001 0.00004 -0.00053 -0.00049 1.04868 D7 -1.04493 0.00000 0.00018 -0.00099 -0.00081 -1.04574 D8 1.04829 0.00001 0.00030 -0.00081 -0.00051 1.04778 D9 -3.13986 0.00002 0.00002 -0.00035 -0.00033 -3.14019 D10 1.04674 0.00003 0.00063 -0.00139 -0.00077 1.04597 D11 -1.04668 -0.00001 0.00057 -0.00173 -0.00117 -1.04784 D12 -3.14152 -0.00002 0.00073 -0.00209 -0.00136 3.14031 D13 3.14091 0.00003 0.00057 -0.00126 -0.00069 3.14022 D14 1.04749 0.00000 0.00051 -0.00160 -0.00109 1.04640 D15 -1.04735 -0.00002 0.00067 -0.00196 -0.00129 -1.04864 D16 -1.04745 0.00001 0.00055 -0.00143 -0.00088 -1.04833 D17 -3.14087 -0.00002 0.00049 -0.00177 -0.00128 3.14103 D18 1.04748 -0.00003 0.00065 -0.00213 -0.00148 1.04600 D19 1.04496 -0.00001 0.00050 0.00016 0.00066 1.04562 D20 3.13858 0.00001 0.00068 0.00020 0.00087 3.13945 D21 -1.04991 0.00001 0.00068 0.00016 0.00083 -1.04908 D22 3.13985 0.00000 0.00044 0.00037 0.00081 3.14066 D23 -1.04972 0.00002 0.00061 0.00041 0.00102 -1.04869 D24 1.04498 0.00002 0.00061 0.00037 0.00098 1.04596 D25 -1.04929 -0.00002 0.00054 -0.00003 0.00052 -1.04877 D26 1.04433 0.00000 0.00071 0.00002 0.00073 1.04506 D27 3.13903 0.00001 0.00072 -0.00003 0.00069 3.13972 D28 -3.13995 -0.00001 -0.00010 -0.00164 -0.00174 3.14149 D29 1.04854 0.00000 -0.00030 -0.00106 -0.00136 1.04718 D30 -1.04552 0.00000 -0.00029 -0.00122 -0.00150 -1.04702 D31 -1.04540 -0.00001 -0.00017 -0.00144 -0.00160 -1.04700 D32 -3.14009 0.00000 -0.00037 -0.00086 -0.00122 -3.14132 D33 1.04904 0.00000 -0.00035 -0.00101 -0.00137 1.04767 D34 1.04894 -0.00002 -0.00017 -0.00160 -0.00176 1.04718 D35 -1.04575 -0.00001 -0.00037 -0.00102 -0.00139 -1.04714 D36 -3.13981 -0.00001 -0.00036 -0.00117 -0.00153 -3.14134 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002570 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-2.332197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064013 -1.249133 0.778647 2 1 0 1.551176 -1.855733 0.010508 3 1 0 1.830852 -0.759939 1.385269 4 1 0 0.465119 -1.901258 1.420063 5 6 0 -1.270032 -0.825424 -1.002192 6 1 0 -1.879925 -1.475290 -0.368886 7 1 0 -1.915880 -0.079802 -1.473649 8 1 0 -0.796739 -1.429745 -1.780723 9 6 0 -0.801048 1.000466 1.287157 10 1 0 -0.043771 1.500126 1.897274 11 1 0 -1.443024 1.756406 0.826925 12 1 0 -1.410586 0.360012 1.930223 13 6 0 1.007092 1.074536 -1.063840 14 1 0 0.374214 1.830116 -1.536996 15 1 0 1.774778 1.575486 -0.467994 16 1 0 1.492620 0.479232 -1.841770 17 15 0 0.000251 0.000477 -0.000150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093311 0.000000 3 H 1.093317 1.780155 0.000000 4 H 1.093322 1.780010 1.780181 0.000000 5 C 2.966258 3.169591 3.914044 3.167884 0.000000 6 H 3.167768 3.472914 4.166372 2.980105 1.093330 7 H 3.914069 4.168588 4.761722 4.166585 1.093317 8 H 3.169447 2.983735 4.168499 3.472699 1.093307 9 C 2.966097 3.914162 3.167894 3.168730 2.965627 10 H 3.168112 4.167197 2.980647 3.472191 3.913925 11 H 3.914183 4.762280 4.166774 4.167892 3.168823 12 H 3.168456 4.167357 3.472490 2.981925 3.166081 13 C 2.966047 3.168079 3.168914 3.913931 2.966301 14 H 3.914052 4.167192 4.167711 4.761892 3.168826 15 H 3.168244 3.471631 2.981935 4.167458 3.914154 16 H 3.168207 2.981010 3.473288 4.166778 3.168480 17 P 1.816491 2.418883 2.418412 2.418616 1.816541 6 7 8 9 10 6 H 0.000000 7 H 1.780219 0.000000 8 H 1.780070 1.780200 0.000000 9 C 3.167937 3.167315 3.913800 0.000000 10 H 4.166539 4.167024 4.762223 1.093331 0.000000 11 H 3.473428 2.981257 4.167621 1.093339 1.780235 12 H 2.979012 3.469165 4.165472 1.093276 1.780205 13 C 3.914006 3.169259 3.168461 2.966824 3.170747 14 H 4.167894 2.982672 3.472352 3.169448 3.475316 15 H 4.761713 4.168006 4.167417 3.169555 2.984509 16 H 4.166966 3.473601 2.981457 3.914432 4.169313 17 P 2.418454 2.418512 2.418919 1.816375 2.418905 11 12 13 14 15 11 H 0.000000 12 H 1.779953 0.000000 13 C 3.169071 3.914093 0.000000 14 H 2.982602 4.167533 1.093303 0.000000 15 H 3.473298 4.168377 1.093310 1.780220 0.000000 16 H 4.167866 4.761381 1.093297 1.780058 1.780069 17 P 2.418756 2.417864 1.816251 2.418538 2.418362 16 17 16 H 0.000000 17 P 2.418250 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 -0.516945 1.593011 -0.703053 2 1 0 -1.253597 1.430325 -1.494386 3 1 0 -0.963270 2.217006 0.075900 4 1 0 0.347943 2.113020 -1.123663 5 6 0 0.741432 -1.025201 -1.303168 6 1 0 1.612359 -0.517409 -1.726257 7 1 0 1.056645 -1.986055 -0.887544 8 1 0 0.012359 -1.203195 -2.098210 9 6 0 1.221932 0.285800 1.313191 10 1 0 0.784991 0.904240 2.101853 11 1 0 1.538006 -0.668494 1.743087 12 1 0 2.096264 0.797812 0.902534 13 6 0 -1.446212 -0.853544 0.692751 14 1 0 -1.144003 -1.814158 1.118431 15 1 0 -1.898900 -0.242606 1.478341 16 1 0 -2.186541 -1.029384 -0.092291 17 15 0 -0.000233 -0.000100 0.000259 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096227 3.3086686 3.3079441 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6703550834 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.827019494 A.U. after 10 cycles Convg = 0.2362D-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 0.000026268 -0.000063953 0.000047542 2 1 -0.000024837 0.000082702 -0.000037217 3 1 -0.000005712 -0.000032687 0.000006636 4 1 -0.000053675 0.000070159 0.000019224 5 6 -0.000059787 -0.000060582 0.000064448 6 1 0.000051765 0.000068767 0.000036742 7 1 0.000005966 -0.000027481 -0.000028196 8 1 0.000028898 0.000003238 -0.000022424 9 6 -0.000041343 0.000068179 0.000040218 10 1 0.000010683 0.000023570 -0.000043193 11 1 0.000096056 -0.000008588 -0.000078376 12 1 0.000030128 -0.000054859 0.000054562 13 6 0.000093728 0.000092709 -0.000136122 14 1 -0.000055701 -0.000018076 0.000051493 15 1 -0.000061750 0.000003045 0.000031988 16 1 -0.000014622 -0.000047155 0.000034077 17 15 -0.000026066 -0.000098986 -0.000041404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136122 RMS 0.000053093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125305 RMS 0.000047093 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.18D-05 DEPred=-2.33D-07 R= 1.36D+02 SS= 1.41D+00 RLast= 6.64D-03 DXNew= 1.8474D-01 1.9913D-02 Trust test= 1.36D+02 RLast= 6.64D-03 DXMaxT set to 1.10D-01 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00219 0.00313 0.00315 0.00376 0.04426 Eigenvalues --- 0.04802 0.04897 0.05560 0.05680 0.05681 Eigenvalues --- 0.05684 0.05684 0.05685 0.05728 0.06352 Eigenvalues --- 0.10584 0.14319 0.14968 0.15181 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16313 0.20681 0.21502 Eigenvalues --- 0.21726 0.23316 0.32477 0.34292 0.34373 Eigenvalues --- 0.34444 0.34448 0.34451 0.34451 0.34451 Eigenvalues --- 0.34451 0.34453 0.34457 0.34581 0.65867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.54091982D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52116 0.21559 0.22110 0.04100 0.00115 Iteration 1 RMS(Cart)= 0.00088622 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06606 -0.00003 -0.00004 -0.00001 -0.00005 2.06601 R2 2.06607 -0.00002 -0.00006 0.00005 -0.00001 2.06606 R3 2.06608 0.00000 -0.00005 0.00003 -0.00002 2.06606 R4 3.43267 -0.00006 -0.00016 0.00021 0.00005 3.43272 R5 2.06610 -0.00006 -0.00007 -0.00001 -0.00007 2.06602 R6 2.06607 0.00000 -0.00006 0.00004 -0.00002 2.06605 R7 2.06605 0.00003 -0.00003 0.00005 0.00002 2.06607 R8 3.43276 -0.00004 -0.00023 0.00024 0.00001 3.43278 R9 2.06610 -0.00001 -0.00005 0.00002 -0.00003 2.06606 R10 2.06611 -0.00003 -0.00006 0.00004 -0.00002 2.06609 R11 2.06599 0.00006 -0.00003 0.00009 0.00006 2.06605 R12 3.43245 -0.00005 0.00013 -0.00014 -0.00001 3.43244 R13 2.06604 0.00000 -0.00004 0.00002 -0.00002 2.06602 R14 2.06606 -0.00001 -0.00003 -0.00004 -0.00007 2.06598 R15 2.06603 -0.00001 -0.00003 0.00001 -0.00002 2.06601 R16 3.43222 0.00001 -0.00011 0.00023 0.00012 3.43234 A1 1.90239 0.00002 0.00022 -0.00015 0.00007 1.90246 A2 1.90215 0.00011 0.00031 -0.00012 0.00019 1.90234 A3 1.91920 -0.00012 -0.00025 -0.00007 -0.00032 1.91888 A4 1.90241 0.00001 0.00014 -0.00007 0.00007 1.90248 A5 1.91858 0.00009 -0.00022 0.00054 0.00033 1.91891 A6 1.91884 -0.00010 -0.00019 -0.00014 -0.00033 1.91851 A7 1.90246 0.00002 0.00011 0.00004 0.00015 1.90261 A8 1.90224 0.00006 0.00020 0.00007 0.00027 1.90251 A9 1.91857 -0.00009 -0.00022 -0.00001 -0.00022 1.91835 A10 1.90247 -0.00002 0.00022 -0.00026 -0.00004 1.90242 A11 1.91866 0.00005 -0.00017 0.00021 0.00005 1.91870 A12 1.91919 -0.00003 -0.00014 -0.00006 -0.00020 1.91900 A13 1.90246 0.00003 0.00018 -0.00029 -0.00011 1.90236 A14 1.90250 0.00002 0.00010 0.00006 0.00016 1.90266 A15 1.91935 -0.00001 -0.00038 0.00035 -0.00003 1.91932 A16 1.90209 0.00010 0.00033 0.00000 0.00033 1.90242 A17 1.91915 -0.00013 -0.00022 -0.00006 -0.00027 1.91887 A18 1.91805 -0.00001 -0.00001 -0.00007 -0.00008 1.91797 A19 1.90251 0.00004 0.00014 -0.00007 0.00007 1.90258 A20 1.90227 0.00008 0.00023 0.00006 0.00030 1.90257 A21 1.91904 -0.00009 -0.00029 0.00005 -0.00024 1.91880 A22 1.90228 0.00006 0.00020 0.00007 0.00027 1.90255 A23 1.91881 -0.00006 -0.00023 -0.00011 -0.00034 1.91846 A24 1.91868 -0.00003 -0.00005 0.00000 -0.00004 1.91863 A25 1.91054 -0.00008 0.00016 -0.00039 -0.00023 1.91031 A26 1.91051 0.00000 -0.00017 0.00027 0.00009 1.91061 A27 1.91056 0.00008 0.00015 0.00000 0.00015 1.91071 A28 1.91003 0.00006 0.00001 0.00018 0.00020 1.91022 A29 1.91077 0.00002 0.00018 -0.00015 0.00003 1.91080 A30 1.91139 -0.00009 -0.00033 0.00008 -0.00024 1.91115 D1 1.04864 0.00000 0.00060 -0.00074 -0.00015 1.04849 D2 -3.14103 0.00003 0.00060 -0.00059 0.00001 -3.14102 D3 -1.04582 -0.00003 0.00019 -0.00032 -0.00014 -1.04595 D4 -3.14005 0.00000 0.00057 -0.00062 -0.00005 -3.14010 D5 -1.04653 0.00004 0.00058 -0.00047 0.00011 -1.04642 D6 1.04868 -0.00003 0.00017 -0.00021 -0.00004 1.04864 D7 -1.04574 0.00000 0.00049 -0.00046 0.00003 -1.04571 D8 1.04778 0.00004 0.00050 -0.00031 0.00019 1.04797 D9 -3.14019 -0.00003 0.00008 -0.00004 0.00004 -3.14015 D10 1.04597 -0.00002 0.00105 -0.00084 0.00021 1.04619 D11 -1.04784 -0.00001 0.00116 -0.00104 0.00012 -1.04773 D12 3.14031 0.00005 0.00144 -0.00116 0.00028 3.14058 D13 3.14022 -0.00001 0.00095 -0.00066 0.00029 3.14051 D14 1.04640 -0.00001 0.00106 -0.00086 0.00019 1.04659 D15 -1.04864 0.00005 0.00134 -0.00099 0.00035 -1.04828 D16 -1.04833 -0.00002 0.00103 -0.00089 0.00015 -1.04819 D17 3.14103 -0.00002 0.00113 -0.00109 0.00005 3.14108 D18 1.04600 0.00004 0.00142 -0.00121 0.00021 1.04621 D19 1.04562 0.00006 0.00051 0.00093 0.00144 1.04706 D20 3.13945 0.00000 0.00061 0.00073 0.00134 3.14079 D21 -1.04908 0.00001 0.00063 0.00072 0.00135 -1.04773 D22 3.14066 0.00001 0.00036 0.00076 0.00112 -3.14141 D23 -1.04869 -0.00004 0.00046 0.00056 0.00102 -1.04768 D24 1.04596 -0.00004 0.00048 0.00054 0.00102 1.04698 D25 -1.04877 0.00005 0.00062 0.00068 0.00131 -1.04746 D26 1.04506 0.00000 0.00072 0.00048 0.00121 1.04627 D27 3.13972 0.00001 0.00075 0.00047 0.00121 3.14093 D28 3.14149 0.00000 0.00064 -0.00244 -0.00180 3.13969 D29 1.04718 0.00003 0.00024 -0.00188 -0.00164 1.04554 D30 -1.04702 0.00000 0.00032 -0.00206 -0.00175 -1.04877 D31 -1.04700 -0.00004 0.00048 -0.00257 -0.00208 -1.04908 D32 -3.14132 -0.00001 0.00009 -0.00200 -0.00192 3.13995 D33 1.04767 -0.00004 0.00016 -0.00219 -0.00203 1.04564 D34 1.04718 -0.00002 0.00056 -0.00255 -0.00200 1.04518 D35 -1.04714 0.00001 0.00016 -0.00199 -0.00183 -1.04897 D36 -3.14134 -0.00002 0.00024 -0.00217 -0.00194 3.13991 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.635254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063811 -1.249477 0.778466 2 1 0 1.550583 -1.855914 0.009987 3 1 0 1.830891 -0.760841 1.385221 4 1 0 0.464512 -1.901443 1.419647 5 6 0 -1.270034 -0.825416 -1.002200 6 1 0 -1.879904 -1.475062 -0.368715 7 1 0 -1.915731 -0.079823 -1.473883 8 1 0 -0.796528 -1.429759 -1.780600 9 6 0 -0.800764 1.000618 1.287245 10 1 0 -0.043355 1.501232 1.896386 11 1 0 -1.443389 1.755871 0.826814 12 1 0 -1.409354 0.360015 1.931112 13 6 0 1.007059 1.074721 -1.063734 14 1 0 0.373675 1.829176 -1.537977 15 1 0 1.773332 1.576946 -0.467213 16 1 0 1.494066 0.479223 -1.840575 17 15 0 0.000237 0.000467 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093311 1.780176 0.000000 4 H 1.093312 1.780102 1.780211 0.000000 5 C 2.966046 3.168963 3.914037 3.167306 0.000000 6 H 3.167391 3.472276 4.166102 2.979316 1.093291 7 H 3.913928 4.167937 4.761873 4.166098 1.093306 8 H 3.168939 2.982740 4.168117 3.471929 1.093318 9 C 2.966214 3.914077 3.168272 3.168661 2.965834 10 H 3.168905 4.167681 2.981789 3.473242 3.914056 11 H 3.914141 4.761939 4.167322 4.167431 3.168341 12 H 3.167902 4.166808 3.471816 2.981135 3.166856 13 C 2.966280 3.168109 3.169442 3.913961 2.966388 14 H 3.914115 4.166676 4.168543 4.761650 3.167916 15 H 3.169195 3.473019 2.983298 4.168025 3.914030 16 H 3.167475 2.980039 3.472314 4.166125 3.169417 17 P 1.816518 2.418641 2.418686 2.418375 1.816546 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780218 1.780174 0.000000 9 C 3.167923 3.167701 3.913876 0.000000 10 H 4.166763 4.167042 4.762164 1.093314 0.000000 11 H 3.472572 2.980953 4.167166 1.093330 1.780147 12 H 2.979618 3.470427 4.166012 1.093306 1.780319 13 C 3.913949 3.169211 3.168476 2.966617 3.169794 14 H 4.166987 2.981571 3.471152 3.169810 3.475099 15 H 4.761364 4.167428 4.167666 3.168004 2.982061 16 H 4.167646 3.474725 2.982386 3.914250 4.168098 17 P 2.418259 2.418547 2.418781 1.816371 2.418867 11 12 13 14 15 11 H 0.000000 12 H 1.780181 0.000000 13 C 3.169043 3.913944 0.000000 14 H 2.983175 4.167997 1.093291 0.000000 15 H 3.471861 4.166818 1.093271 1.780224 0.000000 16 H 4.168145 4.761269 1.093287 1.780229 1.780199 17 P 2.418535 2.417822 1.816314 2.418398 2.418126 16 17 16 H 0.000000 17 P 2.418268 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 -0.220182 1.775517 0.313660 2 1 0 -0.908252 2.201550 -0.421410 3 1 0 -0.629649 1.929439 1.315645 4 1 0 0.742252 2.288908 0.239624 5 6 0 0.682553 -0.240331 -1.665950 6 1 0 1.649194 0.263737 -1.748457 7 1 0 0.819226 -1.307092 -1.862573 8 1 0 -0.000217 0.174578 -2.412288 9 6 0 1.143609 -0.694660 1.228387 10 1 0 0.741023 -0.553896 2.235087 11 1 0 1.281780 -1.763886 1.046630 12 1 0 2.112889 -0.193646 1.159105 13 6 0 -1.605802 -0.840356 0.123702 14 1 0 -1.482401 -1.910021 -0.065701 15 1 0 -2.022693 -0.701736 1.124815 16 1 0 -2.300646 -0.426303 -0.611844 17 15 0 -0.000238 -0.000177 0.000172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093012 3.3086865 3.3083207 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6715603390 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931486. SCF Done: E(RB3LYP) = -500.827023803 A.U. after 10 cycles Convg = 0.4547D-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 0.000004951 0.000028318 0.000028581 2 1 -0.000020279 0.000016255 -0.000033953 3 1 -0.000015266 0.000040639 -0.000035139 4 1 -0.000011816 -0.000012014 0.000015524 5 6 -0.000029440 0.000020379 -0.000027933 6 1 0.000033178 0.000003175 0.000006498 7 1 0.000045116 0.000042827 -0.000001895 8 1 0.000029183 0.000015547 0.000005006 9 6 -0.000055167 0.000061655 0.000013593 10 1 0.000023148 -0.000051345 -0.000006854 11 1 0.000016470 -0.000029789 -0.000023662 12 1 0.000014011 0.000009859 0.000005959 13 6 0.000056568 0.000072824 -0.000039821 14 1 -0.000003654 0.000021698 -0.000005668 15 1 0.000008148 -0.000048421 0.000041023 16 1 -0.000019004 -0.000014494 0.000004579 17 15 -0.000076146 -0.000177112 0.000054162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177112 RMS 0.000040344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085914 RMS 0.000030074 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.31D-06 DEPred=-1.64D-07 R= 2.64D+01 SS= 1.41D+00 RLast= 6.91D-03 DXNew= 1.8474D-01 2.0724D-02 Trust test= 2.64D+01 RLast= 6.91D-03 DXMaxT set to 1.10D-01 ITU= 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00222 0.00315 0.00336 0.00552 0.03860 Eigenvalues --- 0.04802 0.05364 0.05530 0.05683 0.05684 Eigenvalues --- 0.05685 0.05687 0.05738 0.06270 0.06756 Eigenvalues --- 0.12874 0.14461 0.14810 0.15160 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16234 0.18304 0.21325 0.21907 Eigenvalues --- 0.22943 0.29981 0.31993 0.34268 0.34445 Eigenvalues --- 0.34448 0.34451 0.34451 0.34451 0.34452 Eigenvalues --- 0.34455 0.34484 0.34754 0.38126 0.45524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42249537D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41851 0.26036 0.11141 0.13499 0.07473 Iteration 1 RMS(Cart)= 0.00051891 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00001 -0.00003 0.00002 -0.00001 2.06600 R2 2.06606 -0.00001 -0.00006 0.00004 -0.00002 2.06604 R3 2.06606 0.00002 -0.00005 0.00006 0.00001 2.06607 R4 3.43272 -0.00009 -0.00019 0.00006 -0.00012 3.43260 R5 2.06602 -0.00001 -0.00003 -0.00001 -0.00004 2.06598 R6 2.06605 0.00000 -0.00006 0.00004 -0.00001 2.06603 R7 2.06607 0.00000 -0.00006 0.00006 0.00000 2.06607 R8 3.43278 -0.00008 -0.00022 0.00010 -0.00012 3.43265 R9 2.06606 -0.00001 -0.00005 0.00003 -0.00003 2.06604 R10 2.06609 -0.00002 -0.00006 0.00002 -0.00004 2.06606 R11 2.06605 -0.00001 -0.00008 0.00008 0.00000 2.06605 R12 3.43244 -0.00001 0.00005 -0.00001 0.00004 3.43248 R13 2.06602 0.00002 -0.00004 0.00006 0.00002 2.06604 R14 2.06598 0.00000 -0.00001 -0.00001 -0.00002 2.06596 R15 2.06601 0.00000 -0.00003 0.00002 -0.00001 2.06600 R16 3.43234 0.00004 -0.00019 0.00033 0.00014 3.43247 A1 1.90246 0.00004 0.00021 -0.00012 0.00009 1.90255 A2 1.90234 0.00002 0.00019 0.00001 0.00020 1.90254 A3 1.91888 -0.00005 -0.00010 -0.00016 -0.00027 1.91861 A4 1.90248 0.00003 0.00016 -0.00001 0.00014 1.90262 A5 1.91891 -0.00008 -0.00042 0.00025 -0.00017 1.91875 A6 1.91851 0.00004 -0.00003 0.00004 0.00001 1.91852 A7 1.90261 0.00005 0.00009 0.00014 0.00023 1.90284 A8 1.90251 0.00003 0.00007 0.00007 0.00015 1.90266 A9 1.91835 -0.00002 -0.00011 -0.00002 -0.00013 1.91821 A10 1.90242 0.00004 0.00028 -0.00021 0.00007 1.90249 A11 1.91870 -0.00006 -0.00023 0.00010 -0.00014 1.91857 A12 1.91900 -0.00003 -0.00008 -0.00008 -0.00017 1.91883 A13 1.90236 0.00005 0.00028 -0.00014 0.00014 1.90249 A14 1.90266 0.00000 0.00006 -0.00004 0.00002 1.90268 A15 1.91932 -0.00006 -0.00034 0.00010 -0.00023 1.91908 A16 1.90242 0.00002 0.00013 0.00009 0.00022 1.90264 A17 1.91887 -0.00004 -0.00009 -0.00010 -0.00019 1.91868 A18 1.91797 0.00003 -0.00004 0.00009 0.00005 1.91802 A19 1.90258 0.00003 0.00016 -0.00001 0.00015 1.90273 A20 1.90257 0.00001 0.00008 0.00006 0.00014 1.90271 A21 1.91880 0.00003 -0.00016 0.00014 -0.00003 1.91877 A22 1.90255 0.00003 0.00006 0.00006 0.00013 1.90268 A23 1.91846 -0.00006 -0.00007 -0.00020 -0.00027 1.91819 A24 1.91863 -0.00003 -0.00007 -0.00004 -0.00011 1.91852 A25 1.91031 0.00004 0.00024 -0.00005 0.00019 1.91050 A26 1.91061 0.00000 -0.00016 0.00017 0.00002 1.91062 A27 1.91071 -0.00003 0.00000 -0.00013 -0.00013 1.91059 A28 1.91022 0.00001 -0.00009 0.00027 0.00018 1.91040 A29 1.91080 -0.00002 0.00011 -0.00016 -0.00005 1.91075 A30 1.91115 0.00000 -0.00010 -0.00010 -0.00020 1.91095 D1 1.04849 -0.00001 0.00036 -0.00123 -0.00086 1.04763 D2 -3.14102 0.00002 0.00030 -0.00082 -0.00052 -3.14154 D3 -1.04595 0.00001 0.00008 -0.00092 -0.00084 -1.04680 D4 -3.14010 -0.00004 0.00029 -0.00132 -0.00103 -3.14113 D5 -1.04642 0.00000 0.00023 -0.00092 -0.00069 -1.04711 D6 1.04864 -0.00002 0.00001 -0.00102 -0.00101 1.04763 D7 -1.04571 -0.00003 0.00021 -0.00116 -0.00095 -1.04666 D8 1.04797 0.00001 0.00014 -0.00075 -0.00061 1.04736 D9 -3.14015 -0.00001 -0.00007 -0.00085 -0.00093 -3.14108 D10 1.04619 0.00001 0.00058 -0.00020 0.00039 1.04658 D11 -1.04773 -0.00001 0.00069 -0.00054 0.00014 -1.04758 D12 3.14058 -0.00001 0.00080 -0.00048 0.00031 3.14090 D13 3.14051 0.00003 0.00047 0.00003 0.00050 3.14101 D14 1.04659 0.00000 0.00057 -0.00032 0.00026 1.04685 D15 -1.04828 0.00000 0.00069 -0.00026 0.00043 -1.04786 D16 -1.04819 0.00001 0.00062 -0.00022 0.00039 -1.04779 D17 3.14108 -0.00001 0.00072 -0.00057 0.00015 3.14124 D18 1.04621 -0.00001 0.00083 -0.00051 0.00032 1.04653 D19 1.04706 -0.00004 -0.00020 0.00023 0.00003 1.04709 D20 3.14079 0.00002 -0.00006 0.00044 0.00038 3.14117 D21 -1.04773 0.00000 -0.00004 0.00035 0.00030 -1.04743 D22 -3.14141 -0.00004 -0.00012 0.00006 -0.00006 -3.14147 D23 -1.04768 0.00002 0.00002 0.00026 0.00028 -1.04740 D24 1.04698 0.00000 0.00004 0.00017 0.00021 1.04719 D25 -1.04746 -0.00002 -0.00004 0.00016 0.00012 -1.04734 D26 1.04627 0.00003 0.00010 0.00036 0.00046 1.04674 D27 3.14093 0.00002 0.00012 0.00027 0.00039 3.14132 D28 3.13969 0.00002 0.00139 -0.00031 0.00108 3.14076 D29 1.04554 0.00000 0.00103 -0.00007 0.00096 1.04650 D30 -1.04877 0.00000 0.00114 -0.00024 0.00089 -1.04788 D31 -1.04908 0.00004 0.00144 -0.00036 0.00107 -1.04801 D32 3.13995 0.00001 0.00108 -0.00012 0.00095 3.14091 D33 1.04564 0.00001 0.00118 -0.00030 0.00089 1.04653 D34 1.04518 0.00002 0.00143 -0.00044 0.00099 1.04618 D35 -1.04897 0.00000 0.00107 -0.00020 0.00087 -1.04809 D36 3.13991 0.00000 0.00118 -0.00037 0.00081 3.14072 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.361346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8165 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8165 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8163 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9963 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9436 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.0042 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9457 -DE/DX = -0.0001 ! ! A6 A(4,1,17) 109.9225 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0117 -DE/DX = 0.0001 ! ! A8 A(6,5,8) 109.0059 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9131 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0008 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9336 -DE/DX = -0.0001 ! ! A12 A(8,5,17) 109.9504 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9969 -DE/DX = 0.0001 ! ! A14 A(10,9,12) 109.0142 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9688 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 109.0006 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9433 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.8916 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0099 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0092 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9391 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.008 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9199 -DE/DX = -0.0001 ! ! A24 A(16,13,17) 109.9296 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4527 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4697 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4759 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4477 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4805 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.5008 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0741 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9669 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9288 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9143 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9554 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0828 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9146 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0443 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9175 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9422 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0302 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9422 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9378 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9654 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0622 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0567 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9709 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9433 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9921 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9541 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0308 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9895 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0275 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9876 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0151 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.947 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.962 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.8909 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.905 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.09 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.1081 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.906 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.911 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.8846 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.1013 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063811 -1.249477 0.778466 2 1 0 1.550583 -1.855914 0.009987 3 1 0 1.830891 -0.760841 1.385221 4 1 0 0.464512 -1.901443 1.419647 5 6 0 -1.270034 -0.825416 -1.002200 6 1 0 -1.879904 -1.475062 -0.368715 7 1 0 -1.915731 -0.079823 -1.473883 8 1 0 -0.796528 -1.429759 -1.780600 9 6 0 -0.800764 1.000618 1.287245 10 1 0 -0.043355 1.501232 1.896386 11 1 0 -1.443389 1.755871 0.826814 12 1 0 -1.409354 0.360015 1.931112 13 6 0 1.007059 1.074721 -1.063734 14 1 0 0.373675 1.829176 -1.537977 15 1 0 1.773332 1.576946 -0.467213 16 1 0 1.494066 0.479223 -1.840575 17 15 0 0.000237 0.000467 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093311 1.780176 0.000000 4 H 1.093312 1.780102 1.780211 0.000000 5 C 2.966046 3.168963 3.914037 3.167306 0.000000 6 H 3.167391 3.472276 4.166102 2.979316 1.093291 7 H 3.913928 4.167937 4.761873 4.166098 1.093306 8 H 3.168939 2.982740 4.168117 3.471929 1.093318 9 C 2.966214 3.914077 3.168272 3.168661 2.965834 10 H 3.168905 4.167681 2.981789 3.473242 3.914056 11 H 3.914141 4.761939 4.167322 4.167431 3.168341 12 H 3.167902 4.166808 3.471816 2.981135 3.166856 13 C 2.966280 3.168109 3.169442 3.913961 2.966388 14 H 3.914115 4.166676 4.168543 4.761650 3.167916 15 H 3.169195 3.473019 2.983298 4.168025 3.914030 16 H 3.167475 2.980039 3.472314 4.166125 3.169417 17 P 1.816518 2.418641 2.418686 2.418375 1.816546 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780218 1.780174 0.000000 9 C 3.167923 3.167701 3.913876 0.000000 10 H 4.166763 4.167042 4.762164 1.093314 0.000000 11 H 3.472572 2.980953 4.167166 1.093330 1.780147 12 H 2.979618 3.470427 4.166012 1.093306 1.780319 13 C 3.913949 3.169211 3.168476 2.966617 3.169794 14 H 4.166987 2.981571 3.471152 3.169810 3.475099 15 H 4.761364 4.167428 4.167666 3.168004 2.982061 16 H 4.167646 3.474725 2.982386 3.914250 4.168098 17 P 2.418259 2.418547 2.418781 1.816371 2.418867 11 12 13 14 15 11 H 0.000000 12 H 1.780181 0.000000 13 C 3.169043 3.913944 0.000000 14 H 2.983175 4.167997 1.093291 0.000000 15 H 3.471861 4.166818 1.093271 1.780224 0.000000 16 H 4.168145 4.761269 1.093287 1.780229 1.780199 17 P 2.418535 2.417822 1.816314 2.418398 2.418126 16 17 16 H 0.000000 17 P 2.418268 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 -0.220182 1.775517 0.313660 2 1 0 -0.908252 2.201550 -0.421410 3 1 0 -0.629649 1.929439 1.315645 4 1 0 0.742252 2.288908 0.239624 5 6 0 0.682553 -0.240331 -1.665950 6 1 0 1.649194 0.263737 -1.748457 7 1 0 0.819226 -1.307092 -1.862573 8 1 0 -0.000217 0.174578 -2.412288 9 6 0 1.143609 -0.694660 1.228387 10 1 0 0.741023 -0.553896 2.235087 11 1 0 1.281780 -1.763886 1.046630 12 1 0 2.112889 -0.193646 1.159105 13 6 0 -1.605802 -0.840356 0.123702 14 1 0 -1.482401 -1.910021 -0.065701 15 1 0 -2.022693 -0.701736 1.124815 16 1 0 -2.300646 -0.426303 -0.611844 17 15 0 -0.000238 -0.000177 0.000172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093012 3.3086865 3.3083207 ********************************************************************** 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 -- -77.34286 -10.37613 -10.37612 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96981 -0.99273 Alpha occ. eigenvalues -- -0.89088 -0.89084 -0.89081 -0.73302 -0.63376 Alpha occ. eigenvalues -- -0.63373 -0.63371 -0.60225 -0.60224 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57873 -0.53931 -0.53930 -0.53926 Alpha virt. eigenvalues -- -0.11012 -0.11007 -0.11000 -0.10152 -0.05102 Alpha virt. eigenvalues -- -0.04131 -0.04127 -0.03826 -0.03821 -0.03820 Alpha virt. eigenvalues -- 0.00637 0.00638 0.00639 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02558 0.19717 0.19719 0.19727 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43574 0.43580 0.43588 Alpha virt. eigenvalues -- 0.46736 0.46742 0.46748 0.47406 0.56967 Alpha virt. eigenvalues -- 0.56970 0.57677 0.57688 0.57702 0.68541 Alpha virt. eigenvalues -- 0.68549 0.68552 0.69734 0.69736 0.69741 Alpha virt. eigenvalues -- 0.71108 0.71617 0.71619 0.71621 0.74107 Alpha virt. eigenvalues -- 0.74109 0.81608 0.81612 0.81614 1.09542 Alpha virt. eigenvalues -- 1.09571 1.09585 1.22823 1.22824 1.22826 Alpha virt. eigenvalues -- 1.23843 1.30718 1.30722 1.50546 1.50563 Alpha virt. eigenvalues -- 1.50605 1.75105 1.85233 1.85234 1.85236 Alpha virt. eigenvalues -- 1.85332 1.87436 1.87440 1.88009 1.88012 Alpha virt. eigenvalues -- 1.88016 1.93272 1.93277 1.93277 1.96526 Alpha virt. eigenvalues -- 1.96530 1.96538 2.14671 2.14677 2.14678 Alpha virt. eigenvalues -- 2.19092 2.19099 2.19102 2.19397 2.19400 Alpha virt. eigenvalues -- 2.41976 2.47514 2.47520 2.47526 2.61132 Alpha virt. eigenvalues -- 2.61135 2.65360 2.65365 2.65368 2.67380 Alpha virt. eigenvalues -- 2.67385 2.67394 2.95823 3.00644 3.00650 Alpha virt. eigenvalues -- 3.00653 3.22458 3.22460 3.22462 3.24333 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25161 3.25163 3.34972 Alpha virt. eigenvalues -- 4.26248 4.27334 4.27342 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135796 0.377514 0.377517 0.377495 -0.032271 -0.001801 2 H 0.377514 0.484055 -0.016367 -0.016377 -0.001788 -0.000137 3 H 0.377517 -0.016367 0.484065 -0.016367 0.001667 0.000006 4 H 0.377495 -0.016377 -0.016367 0.484111 -0.001803 0.000789 5 C -0.032271 -0.001788 0.001667 -0.001803 5.135740 0.377490 6 H -0.001801 -0.000137 0.000006 0.000789 0.377490 0.484121 7 H 0.001668 0.000006 -0.000029 0.000006 0.377510 -0.016367 8 H -0.001788 0.000782 0.000006 -0.000137 0.377524 -0.016366 9 C -0.032258 0.001667 -0.001794 -0.001793 -0.032274 -0.001797 10 H -0.001792 0.000006 0.000785 -0.000137 0.001667 0.000006 11 H 0.001667 -0.000029 0.000006 0.000006 -0.001794 -0.000137 12 H -0.001798 0.000006 -0.000137 0.000784 -0.001802 0.000787 13 C -0.032259 -0.001798 -0.001786 0.001668 -0.032249 0.001668 14 H 0.001668 0.000006 0.000005 -0.000029 -0.001799 0.000006 15 H -0.001789 -0.000137 0.000782 0.000005 0.001668 -0.000029 16 H -0.001801 0.000787 -0.000137 0.000006 -0.001791 0.000006 17 P 0.345279 -0.021413 -0.021432 -0.021419 0.345303 -0.021426 7 8 9 10 11 12 1 C 0.001668 -0.001788 -0.032258 -0.001792 0.001667 -0.001798 2 H 0.000006 0.000782 0.001667 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000784 5 C 0.377510 0.377524 -0.032274 0.001667 -0.001794 -0.001802 6 H -0.016367 -0.016366 -0.001797 0.000006 -0.000137 0.000787 7 H 0.484084 -0.016365 -0.001794 0.000006 0.000786 -0.000138 8 H -0.016365 0.484038 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135789 0.377525 0.377507 0.377494 10 H 0.000006 -0.000029 0.377525 0.483993 -0.016369 -0.016355 11 H 0.000786 0.000006 0.377507 -0.016369 0.484053 -0.016370 12 H -0.000138 0.000006 0.377494 -0.016355 -0.016370 0.484115 13 C -0.001791 -0.001794 -0.032249 -0.001789 -0.001791 0.001668 14 H 0.000785 -0.000138 -0.001788 -0.000137 0.000781 0.000005 15 H 0.000006 0.000006 -0.001797 0.000785 -0.000138 0.000006 16 H -0.000136 0.000783 0.001667 0.000005 0.000006 -0.000029 17 P -0.021441 -0.021429 0.345266 -0.021419 -0.021421 -0.021441 13 14 15 16 17 1 C -0.032259 0.001668 -0.001789 -0.001801 0.345279 2 H -0.001798 0.000006 -0.000137 0.000787 -0.021413 3 H -0.001786 0.000005 0.000782 -0.000137 -0.021432 4 H 0.001668 -0.000029 0.000005 0.000006 -0.021419 5 C -0.032249 -0.001799 0.001668 -0.001791 0.345303 6 H 0.001668 0.000006 -0.000029 0.000006 -0.021426 7 H -0.001791 0.000785 0.000006 -0.000136 -0.021441 8 H -0.001794 -0.000138 0.000006 0.000783 -0.021429 9 C -0.032249 -0.001788 -0.001797 0.001667 0.345266 10 H -0.001789 -0.000137 0.000785 0.000005 -0.021419 11 H -0.001791 0.000781 -0.000138 0.000006 -0.021421 12 H 0.001668 0.000005 0.000006 -0.000029 -0.021441 13 C 5.135681 0.377509 0.377521 0.377508 0.345300 14 H 0.377509 0.484017 -0.016358 -0.016359 -0.021429 15 H 0.377521 -0.016358 0.484053 -0.016363 -0.021449 16 H 0.377508 -0.016359 -0.016363 0.484029 -0.021425 17 P 0.345300 -0.021429 -0.021449 -0.021425 13.150553 Mulliken atomic charges: 1 1 C -0.511047 2 H 0.193219 3 H 0.193210 4 H 0.193193 5 C -0.510998 6 H 0.193183 7 H 0.193207 8 H 0.193230 9 C -0.511038 10 H 0.193250 11 H 0.193232 12 H 0.193199 13 C -0.511017 14 H 0.193256 15 H 0.193231 16 H 0.193247 17 P 0.725443 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068575 5 C 0.068621 9 C 0.068643 13 C 0.068717 17 P 0.725443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1500 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0004 Z= 0.0007 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2615 YY= -31.2626 ZZ= -31.2641 XY= -0.0001 XZ= 0.0006 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0012 YY= 0.0002 ZZ= -0.0014 XY= -0.0001 XZ= 0.0006 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0167 YYY= 2.0064 ZZZ= -1.1687 XYY= -0.5343 XXY= -1.3373 XXZ= 0.4971 XZZ= 1.5405 YZZ= -0.6735 YYZ= 0.6767 XYZ= -0.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.8014 YYYY= -232.5833 ZZZZ= -234.1656 XXXY= 5.7312 XXXZ= 1.9372 YYYX= -1.6504 YYYZ= 3.1695 ZZZX= -2.5482 ZZZY= -0.3043 XXYY= -79.7943 XXZZ= -78.1574 YYZZ= -83.2592 XXYZ= -2.8747 YYXZ= 0.6197 ZZXY= -4.0880 N-N= 2.626715603390D+02 E-N=-1.693559981615D+03 KE= 4.978537019796D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\26- Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[P(CH3)4]+ optim isation\\1,1\C,1.0638106973,-1.2494767526,0.7784657573\H,1.5505829533, -1.8559136553,0.009986995\H,1.8308914848,-0.7608407537,1.3852207256\H, 0.4645123959,-1.9014428933,1.4196469958\C,-1.2700335651,-0.8254157173, -1.0022000243\H,-1.8799038893,-1.4750615823,-0.3687145715\H,-1.9157310 026,-0.0798230019,-1.4738826456\H,-0.7965276408,-1.4297589609,-1.78059 9903\C,-0.8007641492,1.0006183247,1.2872449132\H,-0.0433551348,1.50123 21117,1.896386204\H,-1.4433893917,1.7558705643,0.826813641\H,-1.409353 8796,0.3600151866,1.9311119598\C,1.0070591227,1.074721105,-1.063733686 5\H,0.3736747549,1.8291759825,-1.5379769816\H,1.7733322203,1.576945665 5,-0.4672126869\H,1.4940661687,0.4792228719,-1.8405747187\P,0.00023685 53,0.000466505,-0.0001159735\\Version=EM64L-G09RevC.01\State=1-A\HF=-5 00.8270238\RMSD=4.547e-09\RMSF=4.034e-05\Dipole=0.0001719,0.0003192,0. 0000346\Quadrupole=0.0001047,0.0003339,-0.0004386,-0.0003243,-0.001183 7,-0.0001309\PG=C01 [X(C4H12P1)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 14:31:41 2013.