Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89336/Gau-17274.inp" -scrdir="/home/scan-user-1/run/89336/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17275. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644037.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- pcation ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.65425 0.70093 0. H -2.0428 1.74759 0. H -2.04282 0.17673 -0.90591 H -2.04615 0.17857 0.90579 C 0.39296 -0.71569 -0.03455 C 0.39259 1.44133 1.20842 H 1.5091 -0.71036 -0.06054 H 0.06329 -1.28061 0.87051 H 0.01826 -1.25004 -0.94039 H 0.06228 0.9419 2.15099 H 1.50873 1.4608 1.19125 H 0.01806 2.49307 1.21597 C 0.34358 1.43108 -1.26667 H 1.41336 1.44212 -1.28537 H -0.02306 0.92228 -2.13362 H -0.02343 2.43616 -1.26111 P -0.14019 0.70093 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.3085 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3146 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3057 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0009 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9873 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -59.9976 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 59.9957 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0127 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0024 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 179.9957 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9873 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -179.9976 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -60.0043 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 -1.654255 0.700935 0.000000 2 1 0 -2.042805 1.747590 0.000000 3 1 0 -2.042821 0.176734 -0.905912 4 1 0 -2.046151 0.178573 0.905788 5 6 0 0.392959 -0.715692 -0.034548 6 6 0 0.392585 1.441334 1.208422 7 1 0 1.509100 -0.710364 -0.060536 8 1 0 0.063292 -1.280605 0.870507 9 1 0 0.018260 -1.250035 -0.940387 10 1 0 0.062279 0.941898 2.150986 11 1 0 1.508731 1.460805 1.191249 12 1 0 0.018062 2.493072 1.215971 13 6 0 0.343580 1.431083 -1.266670 14 1 0 1.413359 1.442119 -1.285368 15 1 0 -0.023065 0.922285 -2.133616 16 1 0 -0.023432 2.436156 -1.261114 17 15 0 -0.140187 0.700935 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.475664 2.720195 2.720009 3.463982 2.475724 14 H 3.407607 3.700075 3.700050 4.285549 2.694795 15 H 2.694828 3.051688 2.478410 3.726119 2.694834 16 H 2.694621 2.478386 3.051080 3.726062 3.407638 17 P 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.475598 2.720109 3.464007 2.720421 3.463929 14 H 2.694619 2.478420 3.726085 3.051723 3.726147 15 H 3.407550 3.051350 3.726250 2.478806 4.285497 16 H 2.694689 3.700086 4.285516 3.700353 3.725934 17 P 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.720262 2.719796 0.000000 14 H 2.478523 3.050910 1.070000 0.000000 15 H 3.700153 3.699838 1.070000 1.747303 0.000000 16 H 3.051708 2.478086 1.070000 1.747303 1.747303 17 P 2.171499 2.171493 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 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 1.272979 -0.666583 -0.496406 2 1 0 2.166165 -0.109923 -0.123837 3 1 0 1.325823 -1.716810 -0.121336 4 1 0 1.309901 -0.687627 -1.612242 5 6 0 -1.214673 -0.769946 -0.492892 6 6 0 -0.060411 1.435820 -0.495639 7 1 0 -2.149954 -0.289676 -0.117304 8 1 0 -1.253095 -0.793597 -1.608641 9 1 0 -1.178979 -1.821079 -0.118309 10 1 0 -0.063265 1.478724 -1.611487 11 1 0 -0.988137 1.930934 -0.120614 12 1 0 0.823650 2.006478 -0.122458 13 6 0 0.002181 0.000825 1.520659 14 1 0 -0.891109 0.468797 1.878340 15 1 0 0.044505 -1.006904 1.877858 16 1 0 0.854691 0.541211 1.875777 17 15 0 -0.000043 -0.000082 -0.019339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353074 4.5347447 4.4906763 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 301.0366091358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 8.69D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.590916766 A.U. after 13 cycles NFock= 13 Conv=0.46D-09 -V/T= 2.0001 ********************************************************************** 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 -- -77.26141 -10.35866 -10.35865 -10.35864 -10.34429 Alpha occ. eigenvalues -- -6.76365 -4.92275 -4.92275 -4.92243 -1.09890 Alpha occ. eigenvalues -- -0.92820 -0.92749 -0.92746 -0.72426 -0.67995 Alpha occ. eigenvalues -- -0.67993 -0.67857 -0.63097 -0.63096 -0.57680 Alpha occ. eigenvalues -- -0.57679 -0.57488 -0.55977 -0.55974 -0.54938 Alpha virt. eigenvalues -- -0.12288 -0.09226 -0.09021 -0.09020 -0.06259 Alpha virt. eigenvalues -- -0.06259 -0.03604 -0.03604 -0.02947 0.02278 Alpha virt. eigenvalues -- 0.03210 0.03212 0.04775 0.05642 0.05647 Alpha virt. eigenvalues -- 0.15167 0.21412 0.21468 0.21468 0.29148 Alpha virt. eigenvalues -- 0.29149 0.34962 0.42276 0.42277 0.42832 Alpha virt. eigenvalues -- 0.50302 0.51594 0.51600 0.52581 0.52583 Alpha virt. eigenvalues -- 0.57634 0.62609 0.63391 0.63393 0.66494 Alpha virt. eigenvalues -- 0.66708 0.66839 0.66842 0.68243 0.68244 Alpha virt. eigenvalues -- 0.69485 0.75829 0.75831 0.78741 0.78742 Alpha virt. eigenvalues -- 0.79162 1.09263 1.09974 1.09981 1.16583 Alpha virt. eigenvalues -- 1.23407 1.23418 1.25121 1.26887 1.27546 Alpha virt. eigenvalues -- 1.27550 1.41996 1.41996 1.65549 1.67531 Alpha virt. eigenvalues -- 1.67544 1.81543 1.81612 1.81616 1.83009 Alpha virt. eigenvalues -- 1.83677 1.84518 1.84522 1.89158 1.89404 Alpha virt. eigenvalues -- 1.89408 1.93578 1.93579 2.00468 2.15301 Alpha virt. eigenvalues -- 2.15502 2.15504 2.15694 2.18042 2.18043 Alpha virt. eigenvalues -- 2.31217 2.31219 2.32525 2.35162 2.35164 Alpha virt. eigenvalues -- 2.46149 2.46155 2.47214 2.51871 2.60387 Alpha virt. eigenvalues -- 2.60388 2.60791 2.64291 2.64294 2.68757 Alpha virt. eigenvalues -- 2.74154 2.74157 2.88468 2.96418 2.96421 Alpha virt. eigenvalues -- 3.07377 3.16472 3.17134 3.17135 3.18765 Alpha virt. eigenvalues -- 3.22068 3.22070 3.32984 3.32986 3.44960 Alpha virt. eigenvalues -- 4.37719 4.38418 4.38423 4.41725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156966 0.372517 0.372522 0.372132 -0.079419 -0.079458 2 H 0.372517 0.478563 -0.010071 -0.010189 0.005036 -0.007925 3 H 0.372522 -0.010071 0.478582 -0.010188 -0.007918 0.005039 4 H 0.372132 -0.010189 -0.010188 0.481458 -0.007208 -0.007210 5 C -0.079419 0.005036 -0.007918 -0.007208 5.156969 -0.079463 6 C -0.079458 -0.007925 0.005039 -0.007210 -0.079463 5.157001 7 H 0.005036 -0.000127 0.000104 0.000083 0.372521 -0.007927 8 H -0.007210 0.000083 -0.000340 0.001007 0.372128 -0.007212 9 H -0.007917 0.000105 0.000665 -0.000342 0.372513 0.005039 10 H -0.007211 -0.000342 0.000083 0.001009 -0.007210 0.372132 11 H 0.005039 0.000105 -0.000127 0.000083 -0.007925 0.372521 12 H -0.007925 0.000665 0.000105 -0.000340 0.005039 0.372520 13 C -0.083001 -0.008385 -0.008379 0.005340 -0.082995 -0.083018 14 H 0.005510 0.000143 0.000144 -0.000142 -0.007786 -0.007783 15 H -0.007783 -0.000378 0.000818 0.000105 -0.007778 0.005511 16 H -0.007785 0.000815 -0.000379 0.000105 0.005509 -0.007788 17 P 0.426378 -0.021354 -0.021380 -0.023807 0.426388 0.426380 7 8 9 10 11 12 1 C 0.005036 -0.007210 -0.007917 -0.007211 0.005039 -0.007925 2 H -0.000127 0.000083 0.000105 -0.000342 0.000105 0.000665 3 H 0.000104 -0.000340 0.000665 0.000083 -0.000127 0.000105 4 H 0.000083 0.001007 -0.000342 0.001009 0.000083 -0.000340 5 C 0.372521 0.372128 0.372513 -0.007210 -0.007925 0.005039 6 C -0.007927 -0.007212 0.005039 0.372132 0.372521 0.372520 7 H 0.478559 -0.010188 -0.010076 -0.000340 0.000665 0.000105 8 H -0.010188 0.481454 -0.010187 0.001008 -0.000342 0.000083 9 H -0.010076 -0.010187 0.478571 0.000083 0.000105 -0.000127 10 H -0.000340 0.001008 0.000083 0.481479 -0.010184 -0.010191 11 H 0.000665 -0.000342 0.000105 -0.010184 0.478581 -0.010071 12 H 0.000105 0.000083 -0.000127 -0.010191 -0.010071 0.478597 13 C -0.008381 0.005340 -0.008377 0.005342 -0.008381 -0.008386 14 H 0.000816 0.000105 -0.000378 0.000105 0.000817 -0.000379 15 H -0.000379 0.000105 0.000817 -0.000142 0.000143 0.000144 16 H 0.000144 -0.000142 0.000143 0.000105 -0.000378 0.000817 17 P -0.021361 -0.023806 -0.021370 -0.023815 -0.021369 -0.021368 13 14 15 16 17 1 C -0.083001 0.005510 -0.007783 -0.007785 0.426378 2 H -0.008385 0.000143 -0.000378 0.000815 -0.021354 3 H -0.008379 0.000144 0.000818 -0.000379 -0.021380 4 H 0.005340 -0.000142 0.000105 0.000105 -0.023807 5 C -0.082995 -0.007786 -0.007778 0.005509 0.426388 6 C -0.083018 -0.007783 0.005511 -0.007788 0.426380 7 H -0.008381 0.000816 -0.000379 0.000144 -0.021361 8 H 0.005340 0.000105 0.000105 -0.000142 -0.023806 9 H -0.008377 -0.000378 0.000817 0.000143 -0.021370 10 H 0.005342 0.000105 -0.000142 0.000105 -0.023815 11 H -0.008381 0.000817 0.000143 -0.000378 -0.021369 12 H -0.008386 -0.000379 0.000144 0.000817 -0.021368 13 C 5.138295 0.380560 0.380569 0.380563 0.425942 14 H 0.380560 0.479039 -0.010560 -0.010561 -0.023472 15 H 0.380569 -0.010560 0.479043 -0.010561 -0.023492 16 H 0.380563 -0.010561 -0.010561 0.479034 -0.023471 17 P 0.425942 -0.023472 -0.023492 -0.023471 13.237336 Mulliken charges: 1 1 C -0.428391 2 H 0.200739 3 H 0.200721 4 H 0.198104 5 C -0.428400 6 C -0.428357 7 H 0.200748 8 H 0.198115 9 H 0.200733 10 H 0.198089 11 H 0.200719 12 H 0.200712 13 C -0.422648 14 H 0.193826 15 H 0.193819 16 H 0.193830 17 P 0.327641 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171174 5 C 0.171196 6 C 0.171164 13 C 0.158826 17 P 0.327641 Electronic spatial extent (au): = 470.2531 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= -0.1759 Tot= 0.1759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6713 YY= -31.6738 ZZ= -32.2203 XY= 0.0005 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1839 YY= 0.1813 ZZ= -0.3652 XY= 0.0005 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1261 YYY= -1.0120 ZZZ= -2.3641 XYY= 0.1276 XXY= 1.0099 XXZ= 0.7306 XZZ= -0.0046 YZZ= -0.0025 YYZ= 0.7327 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.9136 YYYY= -186.8930 ZZZZ= -182.7773 XXXY= 0.0153 XXXZ= -0.4315 YYYX= -0.0020 YYYZ= -3.3453 ZZZX= 0.0113 ZZZY= 0.0055 XXYY= -62.2924 XXZZ= -64.5247 YYZZ= -64.5147 XXYZ= 3.3419 YYXZ= 0.4162 ZZXY= -0.0090 N-N= 3.010366091358D+02 E-N=-1.772056294466D+03 KE= 5.005596613125D+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 -0.267686228 -0.002141281 0.003675361 2 1 -0.002842272 -0.015243052 0.000012776 3 1 -0.002847752 0.007618501 0.013195040 4 1 -0.003297776 0.007345753 -0.012739702 5 6 0.092368333 -0.251362701 -0.002418873 6 6 0.092310870 0.128126120 0.216261677 7 1 -0.013271261 -0.008024071 0.000209386 8 1 0.007745190 -0.000288803 -0.012936185 9 1 0.008429839 -0.000172894 0.013002281 10 1 0.007755935 0.011338184 -0.006244814 11 1 -0.013260143 0.003867019 0.007055383 12 1 0.008433447 -0.011171649 0.006681779 13 6 0.062565275 0.094419164 -0.163846373 14 1 0.016693964 0.005061588 -0.008777630 15 1 -0.001340029 -0.001467340 -0.019421828 16 1 -0.001346172 0.017543380 -0.008474636 17 15 0.009588779 0.014552083 -0.025233642 ------------------------------------------------------------------- Cartesian Forces: Max 0.267686228 RMS 0.071261169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276730515 RMS 0.059818841 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08263 Eigenvalues --- 0.08568 0.08568 0.08663 0.08663 0.08663 Eigenvalues --- 0.08665 0.08667 0.08671 0.08672 0.08672 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16357 0.16358 0.31903 Eigenvalues --- 0.31905 0.31906 0.31926 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31927 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.72200 0.72208 0.72213 RFO step: Lambda=-2.96397116D-01 EMin= 4.60355383D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.07103324 RMS(Int)= 0.00009248 Iteration 2 RMS(Cart)= 0.00011048 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01330 0.00000 -0.01178 -0.01178 2.09801 R2 2.10977 -0.01329 0.00000 -0.01177 -0.01177 2.09801 R3 2.11015 -0.01261 0.00000 -0.01117 -0.01117 2.09898 R4 2.86117 0.27667 0.00000 0.14808 0.14808 3.00925 R5 2.10980 -0.01331 0.00000 -0.01178 -0.01178 2.09801 R6 2.11018 -0.01263 0.00000 -0.01118 -0.01118 2.09900 R7 2.10979 -0.01330 0.00000 -0.01177 -0.01177 2.09802 R8 2.86109 0.27673 0.00000 0.14809 0.14809 3.00918 R9 2.11021 -0.01264 0.00000 -0.01119 -0.01119 2.09902 R10 2.10978 -0.01330 0.00000 -0.01177 -0.01177 2.09801 R11 2.10980 -0.01331 0.00000 -0.01178 -0.01178 2.09802 R12 2.86112 0.27673 0.00000 0.14810 0.14810 3.00922 R13 2.02201 0.01690 0.00000 0.01377 0.01377 2.03578 R14 2.02201 0.01689 0.00000 0.01377 0.01377 2.03578 R15 2.02201 0.01690 0.00000 0.01377 0.01377 2.03578 R16 2.91018 0.24377 0.00000 0.14066 0.14066 3.05084 A1 1.89552 -0.00838 0.00000 -0.01002 -0.01006 1.88546 A2 1.89274 -0.00856 0.00000 -0.01022 -0.01027 1.88247 A3 1.92626 0.00805 0.00000 0.00961 0.00956 1.93582 A4 1.89274 -0.00857 0.00000 -0.01022 -0.01027 1.88247 A5 1.92627 0.00805 0.00000 0.00961 0.00956 1.93584 A6 1.92939 0.00856 0.00000 0.01022 0.01017 1.93956 A7 1.89275 -0.00856 0.00000 -0.01022 -0.01027 1.88249 A8 1.89538 -0.00836 0.00000 -0.01000 -0.01004 1.88534 A9 1.92634 0.00804 0.00000 0.00959 0.00955 1.93589 A10 1.89272 -0.00856 0.00000 -0.01021 -0.01026 1.88246 A11 1.92932 0.00856 0.00000 0.01022 0.01017 1.93950 A12 1.92639 0.00804 0.00000 0.00959 0.00955 1.93594 A13 1.89283 -0.00857 0.00000 -0.01023 -0.01028 1.88255 A14 1.89272 -0.00856 0.00000 -0.01022 -0.01026 1.88246 A15 1.92932 0.00855 0.00000 0.01022 0.01017 1.93949 A16 1.89551 -0.00838 0.00000 -0.01002 -0.01006 1.88545 A17 1.92628 0.00807 0.00000 0.00963 0.00959 1.93587 A18 1.92626 0.00804 0.00000 0.00960 0.00955 1.93582 A19 1.91063 -0.00990 0.00000 -0.01182 -0.01189 1.89874 A20 1.91063 -0.00990 0.00000 -0.01182 -0.01189 1.89874 A21 1.91063 0.00990 0.00000 0.01182 0.01175 1.92238 A22 1.91063 -0.00990 0.00000 -0.01182 -0.01189 1.89874 A23 1.91063 0.00989 0.00000 0.01181 0.01174 1.92237 A24 1.91063 0.00990 0.00000 0.01183 0.01175 1.92239 A25 1.93065 -0.00110 0.00000 -0.00159 -0.00159 1.92906 A26 1.93038 -0.00108 0.00000 -0.00155 -0.00156 1.92882 A27 1.89034 0.00114 0.00000 0.00164 0.00164 1.89198 A28 1.93036 -0.00107 0.00000 -0.00154 -0.00154 1.92881 A29 1.89045 0.00113 0.00000 0.00162 0.00162 1.89207 A30 1.89029 0.00114 0.00000 0.00164 0.00164 1.89193 D1 -3.11721 -0.00139 0.00000 -0.00200 -0.00200 -3.11921 D2 1.02109 0.00148 0.00000 0.00213 0.00213 1.02322 D3 -1.04789 0.00003 0.00000 0.00004 0.00004 -1.04785 D4 -1.02184 -0.00147 0.00000 -0.00211 -0.00211 -1.02396 D5 3.11646 0.00140 0.00000 0.00202 0.00202 3.11847 D6 1.04748 -0.00005 0.00000 -0.00007 -0.00007 1.04741 D7 1.07207 -0.00143 0.00000 -0.00206 -0.00206 1.07002 D8 -1.07281 0.00144 0.00000 0.00207 0.00207 -1.07074 D9 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14138 D10 3.11664 0.00140 0.00000 0.00201 0.00201 3.11866 D11 -1.02164 -0.00148 0.00000 -0.00212 -0.00212 -1.02377 D12 1.04738 -0.00003 0.00000 -0.00004 -0.00004 1.04734 D13 -1.07261 0.00143 0.00000 0.00206 0.00206 -1.07055 D14 1.07229 -0.00144 0.00000 -0.00208 -0.00207 1.07021 D15 3.14132 0.00000 0.00000 0.00001 0.00001 3.14132 D16 1.02132 0.00147 0.00000 0.00212 0.00212 1.02343 D17 -3.11697 -0.00140 0.00000 -0.00202 -0.00202 -3.11899 D18 -1.04794 0.00004 0.00000 0.00006 0.00006 -1.04788 D19 1.07204 -0.00145 0.00000 -0.00208 -0.00208 1.06996 D20 -1.07301 0.00144 0.00000 0.00208 0.00208 -1.07094 D21 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D22 -3.11716 -0.00141 0.00000 -0.00203 -0.00202 -3.11918 D23 1.02097 0.00148 0.00000 0.00213 0.00213 1.02310 D24 -1.04815 0.00004 0.00000 0.00006 0.00006 -1.04809 D25 -1.02180 -0.00148 0.00000 -0.00213 -0.00213 -1.02392 D26 3.11633 0.00141 0.00000 0.00203 0.00203 3.11836 D27 1.04721 -0.00003 0.00000 -0.00004 -0.00004 1.04717 D28 3.14137 0.00001 0.00000 0.00002 0.00002 3.14139 D29 -1.04716 -0.00001 0.00000 -0.00002 -0.00002 -1.04717 D30 1.04712 0.00000 0.00000 0.00000 0.00000 1.04713 D31 -1.04742 0.00001 0.00000 0.00001 0.00001 -1.04741 D32 1.04724 -0.00001 0.00000 -0.00002 -0.00002 1.04722 D33 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D34 1.04698 0.00001 0.00000 0.00001 0.00001 1.04699 D35 -3.14155 -0.00001 0.00000 -0.00002 -0.00002 -3.14157 D36 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 Item Value Threshold Converged? Maximum Force 0.276731 0.000015 NO RMS Force 0.059819 0.000010 NO Maximum Displacement 0.163927 0.000060 NO RMS Displacement 0.070980 0.000040 NO Predicted change in Energy=-1.308739D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732381 0.699963 0.001662 2 1 0 -2.129551 1.736707 0.002165 3 1 0 -2.129554 0.180281 -0.895426 4 1 0 -2.131067 0.182043 0.899737 5 6 0 0.419601 -0.789169 -0.034669 6 6 0 0.419226 1.478286 1.271947 7 1 0 1.529510 -0.795395 -0.060187 8 1 0 0.096308 -1.358752 0.862442 9 1 0 0.052353 -1.330084 -0.931963 10 1 0 0.095295 0.988055 2.214559 11 1 0 1.529143 1.503165 1.265030 12 1 0 0.052159 2.525926 1.289493 13 6 0 0.367193 1.466706 -1.328490 14 1 0 1.443928 1.484131 -1.358280 15 1 0 0.003822 0.962958 -2.208686 16 1 0 0.003463 2.480718 -1.333974 17 15 0 -0.139956 0.701280 -0.000589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110217 0.000000 3 H 1.110217 1.796700 0.000000 4 H 1.110734 1.795165 1.795164 0.000000 5 C 2.617224 3.588813 2.859882 2.884835 0.000000 6 C 2.617026 2.859264 3.588676 2.884923 2.616983 7 H 3.588852 4.450187 3.877927 3.908537 1.110220 8 H 2.885022 3.908503 3.226946 2.708623 1.110744 9 H 2.859724 3.877951 2.653913 3.226294 1.110224 10 H 2.884496 3.225695 3.908255 2.708339 2.884914 11 H 3.588701 3.877553 4.450130 3.908445 2.859212 12 H 2.859587 2.653289 3.877601 3.226790 3.588631 13 C 2.601040 2.842054 2.841862 3.585618 2.601094 14 H 3.543064 3.832017 3.831975 4.424326 2.822957 15 H 2.822978 3.168253 2.624600 3.850957 2.822972 16 H 2.822794 2.624608 3.167664 3.850921 3.543096 17 P 1.592427 2.242901 2.242916 2.246044 1.592389 6 7 8 9 10 6 C 0.000000 7 H 2.859535 0.000000 8 H 2.884572 1.795184 0.000000 9 H 3.588699 1.796630 1.795172 0.000000 10 H 1.110754 3.226785 2.708455 3.908480 0.000000 11 H 1.110218 2.653220 3.225781 3.877497 1.795234 12 H 1.110223 3.877548 3.908330 4.450133 1.795175 13 C 2.600983 2.841950 3.585635 2.842252 3.585558 14 H 2.822790 2.624617 3.850932 3.168286 3.850985 15 H 3.543011 3.167898 3.851067 2.624961 4.424261 16 H 2.822862 3.832007 4.424296 3.832260 3.850787 17 P 1.592410 2.242924 2.245969 2.242963 2.245988 11 12 13 14 15 11 H 0.000000 12 H 1.796697 0.000000 13 C 2.842147 2.841659 0.000000 14 H 2.624763 3.167500 1.077288 0.000000 15 H 3.832118 3.831770 1.077286 1.751775 0.000000 16 H 3.168301 2.624308 1.077288 1.751775 1.751775 17 P 2.242923 2.242889 1.614435 2.228199 2.228192 16 17 16 H 0.000000 17 P 2.228202 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 1.329303 -0.717501 -0.522389 2 1 0 2.231100 -0.182631 -0.157345 3 1 0 1.378419 -1.764105 -0.155253 4 1 0 1.374388 -0.743278 -1.631908 5 6 0 -1.286826 -0.793125 -0.519378 6 6 0 -0.044291 1.510068 -0.521702 7 1 0 -2.217213 -0.311613 -0.151797 8 1 0 -1.333117 -0.821027 -1.628806 9 1 0 -1.274379 -1.840973 -0.152695 10 1 0 -0.046575 1.562359 -1.631222 11 1 0 -0.957646 2.023566 -0.154705 12 1 0 0.838294 2.075694 -0.156045 13 6 0 0.001875 0.000663 1.596004 14 1 0 -0.887783 0.481072 1.967843 15 1 0 0.031461 -1.010137 1.967425 16 1 0 0.863264 0.531556 1.965749 17 15 0 -0.000038 -0.000074 -0.018430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1518991 4.1514616 4.1093333 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4440106275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.29D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000054 0.000130 0.006316 Ang= -0.72 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.717530480 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -V/T= 2.0024 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 -0.161433729 -0.002003486 0.003437099 2 1 -0.000415583 -0.010395541 -0.000047708 3 1 -0.000415452 0.005246917 0.008975762 4 1 -0.000824991 0.005143891 -0.008919309 5 6 0.055068613 -0.151860803 -0.000230478 6 6 0.055032925 0.076334685 0.131266647 7 1 -0.009584217 -0.004043082 0.000121319 8 1 0.004899005 0.001183335 -0.009026599 9 1 0.005254704 0.001326735 0.008874230 10 1 0.004911894 0.007214201 -0.005555766 11 1 -0.009583133 0.001937286 0.003568390 12 1 0.005257662 -0.008350333 0.003312299 13 6 0.036501648 0.055082826 -0.095594526 14 1 0.011601653 0.002978400 -0.005165850 15 1 -0.001415587 -0.001735962 -0.012850071 16 1 -0.001418010 0.011986926 -0.004946986 17 15 0.006562597 0.009954005 -0.017218454 ------------------------------------------------------------------- Cartesian Forces: Max 0.161433729 RMS 0.042858991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163130499 RMS 0.035333469 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.31D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0038D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10131946 RMS(Int)= 0.02049447 Iteration 2 RMS(Cart)= 0.04072329 RMS(Int)= 0.00016760 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00016754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09801 -0.00956 -0.02355 0.00000 -0.02355 2.07446 R2 2.09801 -0.00956 -0.02354 0.00000 -0.02354 2.07447 R3 2.09898 -0.00931 -0.02234 0.00000 -0.02234 2.07664 R4 3.00925 0.16310 0.29615 0.00000 0.29615 3.30541 R5 2.09801 -0.00956 -0.02357 0.00000 -0.02357 2.07444 R6 2.09900 -0.00932 -0.02236 0.00000 -0.02236 2.07664 R7 2.09802 -0.00956 -0.02354 0.00000 -0.02354 2.07448 R8 3.00918 0.16313 0.29618 0.00000 0.29618 3.30536 R9 2.09902 -0.00933 -0.02238 0.00000 -0.02238 2.07664 R10 2.09801 -0.00956 -0.02355 0.00000 -0.02355 2.07446 R11 2.09802 -0.00957 -0.02356 0.00000 -0.02356 2.07445 R12 3.00922 0.16313 0.29619 0.00000 0.29619 3.30541 R13 2.03578 0.01179 0.02754 0.00000 0.02754 2.06332 R14 2.03578 0.01179 0.02754 0.00000 0.02754 2.06331 R15 2.03578 0.01179 0.02755 0.00000 0.02755 2.06333 R16 3.05084 0.14412 0.28132 0.00000 0.28132 3.33216 A1 1.88546 -0.00431 -0.02012 0.00000 -0.02036 1.86510 A2 1.88247 -0.00449 -0.02053 0.00000 -0.02080 1.86167 A3 1.93582 0.00398 0.01912 0.00000 0.01884 1.95466 A4 1.88247 -0.00449 -0.02054 0.00000 -0.02081 1.86167 A5 1.93584 0.00398 0.01913 0.00000 0.01885 1.95469 A6 1.93956 0.00465 0.02035 0.00000 0.02006 1.95962 A7 1.88249 -0.00449 -0.02053 0.00000 -0.02080 1.86169 A8 1.88534 -0.00429 -0.02008 0.00000 -0.02033 1.86502 A9 1.93589 0.00397 0.01909 0.00000 0.01882 1.95471 A10 1.88246 -0.00449 -0.02052 0.00000 -0.02079 1.86168 A11 1.93950 0.00465 0.02035 0.00000 0.02006 1.95956 A12 1.93594 0.00397 0.01909 0.00000 0.01882 1.95476 A13 1.88255 -0.00450 -0.02056 0.00000 -0.02082 1.86173 A14 1.88246 -0.00449 -0.02053 0.00000 -0.02079 1.86166 A15 1.93949 0.00465 0.02033 0.00000 0.02004 1.95953 A16 1.88545 -0.00431 -0.02013 0.00000 -0.02037 1.86508 A17 1.93587 0.00399 0.01917 0.00000 0.01890 1.95476 A18 1.93582 0.00397 0.01911 0.00000 0.01883 1.95465 A19 1.89874 -0.00568 -0.02378 0.00000 -0.02418 1.87456 A20 1.89874 -0.00569 -0.02379 0.00000 -0.02418 1.87456 A21 1.92238 0.00555 0.02350 0.00000 0.02308 1.94546 A22 1.89874 -0.00568 -0.02378 0.00000 -0.02418 1.87457 A23 1.92237 0.00554 0.02348 0.00000 0.02306 1.94543 A24 1.92239 0.00555 0.02351 0.00000 0.02308 1.94547 A25 1.92906 -0.00087 -0.00318 0.00000 -0.00321 1.92586 A26 1.92882 -0.00086 -0.00312 0.00000 -0.00314 1.92568 A27 1.89198 0.00090 0.00328 0.00000 0.00329 1.89526 A28 1.92881 -0.00085 -0.00309 0.00000 -0.00312 1.92569 A29 1.89207 0.00089 0.00324 0.00000 0.00325 1.89532 A30 1.89193 0.00091 0.00328 0.00000 0.00329 1.89522 D1 -3.11921 -0.00105 -0.00400 0.00000 -0.00399 -3.12321 D2 1.02322 0.00122 0.00425 0.00000 0.00425 1.02747 D3 -1.04785 0.00007 0.00008 0.00000 0.00009 -1.04776 D4 -1.02396 -0.00120 -0.00422 0.00000 -0.00422 -1.02818 D5 3.11847 0.00106 0.00403 0.00000 0.00402 3.12249 D6 1.04741 -0.00009 -0.00014 0.00000 -0.00014 1.04727 D7 1.07002 -0.00113 -0.00412 0.00000 -0.00411 1.06590 D8 -1.07074 0.00114 0.00414 0.00000 0.00413 -1.06661 D9 3.14138 -0.00001 -0.00003 0.00000 -0.00003 3.14135 D10 3.11866 0.00106 0.00403 0.00000 0.00402 3.12267 D11 -1.02377 -0.00122 -0.00424 0.00000 -0.00425 -1.02801 D12 1.04734 -0.00007 -0.00008 0.00000 -0.00009 1.04726 D13 -1.07055 0.00113 0.00412 0.00000 0.00412 -1.06643 D14 1.07021 -0.00114 -0.00415 0.00000 -0.00414 1.06607 D15 3.14132 0.00001 0.00001 0.00000 0.00001 3.14134 D16 1.02343 0.00121 0.00423 0.00000 0.00423 1.02767 D17 -3.11899 -0.00106 -0.00404 0.00000 -0.00403 -3.12301 D18 -1.04788 0.00008 0.00013 0.00000 0.00013 -1.04774 D19 1.06996 -0.00114 -0.00416 0.00000 -0.00415 1.06581 D20 -1.07094 0.00114 0.00415 0.00000 0.00415 -1.06679 D21 3.14106 0.00000 0.00001 0.00000 0.00001 3.14106 D22 -3.11918 -0.00107 -0.00405 0.00000 -0.00404 -3.12322 D23 1.02310 0.00121 0.00426 0.00000 0.00426 1.02736 D24 -1.04809 0.00008 0.00012 0.00000 0.00012 -1.04797 D25 -1.02392 -0.00121 -0.00425 0.00000 -0.00425 -1.02818 D26 3.11836 0.00107 0.00405 0.00000 0.00404 3.12240 D27 1.04717 -0.00007 -0.00009 0.00000 -0.00009 1.04707 D28 3.14139 0.00001 0.00003 0.00000 0.00003 3.14142 D29 -1.04717 -0.00001 -0.00003 0.00000 -0.00003 -1.04721 D30 1.04713 0.00000 0.00001 0.00000 0.00001 1.04713 D31 -1.04741 0.00001 0.00003 0.00000 0.00003 -1.04738 D32 1.04722 -0.00001 -0.00004 0.00000 -0.00004 1.04718 D33 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D34 1.04699 0.00001 0.00003 0.00000 0.00003 1.04702 D35 -3.14157 -0.00001 -0.00004 0.00000 -0.00004 3.14158 D36 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 Item Value Threshold Converged? Maximum Force 0.163130 0.000015 NO RMS Force 0.035333 0.000010 NO Maximum Displacement 0.326099 0.000060 NO RMS Displacement 0.141600 0.000040 NO Predicted change in Energy=-5.865838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888476 0.697838 0.005294 2 1 0 -2.302115 1.714679 0.006872 3 1 0 -2.302091 0.187177 -0.874040 4 1 0 -2.300067 0.188799 0.887949 5 6 0 0.472666 -0.936042 -0.034600 6 6 0 0.472293 1.551883 1.399088 7 1 0 1.569767 -0.964687 -0.059093 8 1 0 0.161881 -1.514337 0.846644 9 1 0 0.120035 -1.489392 -0.914683 10 1 0 0.160874 1.079729 2.341262 11 1 0 1.569407 1.587155 1.412127 12 1 0 0.119855 2.590864 1.436074 13 6 0 0.414564 1.538167 -1.452501 14 1 0 1.504769 1.568387 -1.504509 15 1 0 0.057912 1.044758 -2.358868 16 1 0 0.057568 2.569652 -1.480109 17 15 0 -0.139351 0.702188 -0.002136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097755 0.000000 3 H 1.097762 1.763312 0.000000 4 H 1.098912 1.761990 1.761991 0.000000 5 C 2.871610 3.837636 3.108948 3.131200 0.000000 6 C 2.871460 3.108393 3.837544 3.131332 2.871451 7 H 3.837653 4.709016 4.120949 4.147654 1.097749 8 H 3.131382 4.147655 3.453558 2.993922 1.098910 9 H 3.108770 4.120940 2.946054 3.452927 1.097766 10 H 3.130882 3.452370 4.147411 2.993677 3.131337 11 H 3.837579 4.120642 4.709034 4.147648 3.108437 12 H 3.108709 2.945549 4.120699 3.453459 3.837502 13 C 2.852246 3.088894 3.088690 3.829846 2.852285 14 H 3.814639 4.098541 4.098466 4.701478 3.081889 15 H 3.081889 3.408115 2.917152 4.102993 3.081852 16 H 3.081752 2.917224 3.407565 4.102999 3.814668 17 P 1.749146 2.388046 2.388074 2.392595 1.749119 6 7 8 9 10 6 C 0.000000 7 H 3.108676 0.000000 8 H 3.131015 1.761992 0.000000 9 H 3.837574 1.763256 1.762000 0.000000 10 H 1.098910 3.453451 2.993838 4.147678 0.000000 11 H 1.097758 2.945571 3.452557 4.120663 1.762027 12 H 1.097753 4.120645 4.147514 4.708986 1.761981 13 C 2.852206 3.088748 3.829843 3.089031 3.829773 14 H 3.081746 2.917177 4.102982 3.408137 4.103024 15 H 3.814593 3.407719 4.103058 2.917439 4.701388 16 H 3.081821 4.098486 4.701449 4.098713 4.102855 17 P 1.749148 2.388055 2.392520 2.388105 2.392527 11 12 13 14 15 11 H 0.000000 12 H 1.763294 0.000000 13 C 3.089038 3.088509 0.000000 14 H 2.917413 3.407415 1.091864 0.000000 15 H 4.098685 4.098276 1.091859 1.759975 0.000000 16 H 3.408223 2.916925 1.091865 1.759976 1.759977 17 P 2.388129 2.388039 1.763304 2.389678 2.389656 16 17 16 H 0.000000 17 P 2.389687 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 1.414336 -0.864520 -0.574614 2 1 0 2.345121 -0.399622 -0.224508 3 1 0 1.425972 -1.904424 -0.223124 4 1 0 1.473785 -0.901844 -1.671282 5 6 0 -1.456382 -0.792970 -0.572792 6 6 0 0.040927 1.657192 -0.574245 7 1 0 -2.362440 -0.282649 -0.221106 8 1 0 -1.519194 -0.826745 -1.669385 9 1 0 -1.519171 -1.831187 -0.221718 10 1 0 0.042489 1.727508 -1.670902 11 1 0 -0.826662 2.230868 -0.223164 12 1 0 0.936087 2.187052 -0.223533 13 6 0 0.001154 0.000378 1.747061 14 1 0 -0.865590 0.530375 2.147090 15 1 0 -0.023986 -1.015333 2.146879 16 1 0 0.893836 0.486373 2.145930 17 15 0 -0.000031 -0.000057 -0.016242 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5139571 3.5137180 3.4774951 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.1230528104 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.62D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.000072 0.000261 0.026910 Ang= -3.08 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.819337621 A.U. after 12 cycles NFock= 12 Conv=0.46D-09 -V/T= 2.0053 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 -0.039600887 -0.001546683 0.002653442 2 1 0.003694237 -0.000646810 -0.000129889 3 1 0.003694743 0.000440951 0.000500914 4 1 0.003633972 0.000614324 -0.001064527 5 6 0.012561763 -0.037654321 0.001768904 6 6 0.012554519 0.017339781 0.033455077 7 1 -0.001904566 0.003232090 -0.000031775 8 1 -0.000729663 0.003626423 -0.000993417 9 1 -0.000883258 0.003608725 0.000577802 10 1 -0.000721694 -0.000964780 -0.003635199 11 1 -0.001913446 -0.001595981 -0.002815772 12 1 -0.000878468 -0.002300079 -0.002824824 13 6 0.008481720 0.012796413 -0.022220336 14 1 0.001756248 -0.000935852 0.001622190 15 1 -0.001456930 -0.002100721 -0.000276978 16 1 -0.001457119 0.001286687 0.001678362 17 15 0.003168831 0.004799833 -0.008263973 ------------------------------------------------------------------- Cartesian Forces: Max 0.039600887 RMS 0.010584108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028603578 RMS 0.006296377 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08301 Eigenvalues --- 0.08301 0.08342 0.08444 0.08445 0.08445 Eigenvalues --- 0.08460 0.08460 0.08460 0.08621 0.08622 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16335 0.16362 0.16362 0.31904 Eigenvalues --- 0.31906 0.31909 0.31926 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32031 0.37230 0.37230 Eigenvalues --- 0.37299 0.44628 0.66468 0.72203 0.72211 RFO step: Lambda=-2.60620959D-03 EMin= 4.60355383D-02 Quartic linear search produced a step of 0.33711. Iteration 1 RMS(Cart)= 0.03766486 RMS(Int)= 0.00030659 Iteration 2 RMS(Cart)= 0.00028492 RMS(Int)= 0.00011278 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07446 -0.00199 -0.00794 -0.00329 -0.01123 2.06323 R2 2.07447 -0.00200 -0.00793 -0.00331 -0.01124 2.06323 R3 2.07664 -0.00250 -0.00753 -0.00540 -0.01293 2.06371 R4 3.30541 0.02859 0.09984 0.00804 0.10788 3.41328 R5 2.07444 -0.00199 -0.00794 -0.00327 -0.01121 2.06323 R6 2.07664 -0.00250 -0.00754 -0.00539 -0.01293 2.06371 R7 2.07448 -0.00200 -0.00794 -0.00332 -0.01125 2.06322 R8 3.30536 0.02860 0.09984 0.00805 0.10790 3.41325 R9 2.07664 -0.00250 -0.00754 -0.00538 -0.01292 2.06372 R10 2.07446 -0.00200 -0.00794 -0.00331 -0.01125 2.06322 R11 2.07445 -0.00199 -0.00794 -0.00327 -0.01122 2.06323 R12 3.30541 0.02859 0.09985 0.00804 0.10789 3.41330 R13 2.06332 0.00165 0.00929 0.00041 0.00969 2.07301 R14 2.06331 0.00165 0.00928 0.00042 0.00970 2.07302 R15 2.06333 0.00165 0.00929 0.00040 0.00969 2.07301 R16 3.33216 0.02333 0.09484 0.00563 0.10047 3.43263 A1 1.86510 0.00323 -0.00686 0.02669 0.01957 1.88467 A2 1.86167 0.00317 -0.00701 0.02741 0.02021 1.88189 A3 1.95466 -0.00310 0.00635 -0.02619 -0.02007 1.93459 A4 1.86167 0.00317 -0.00701 0.02740 0.02020 1.88187 A5 1.95469 -0.00309 0.00635 -0.02617 -0.02005 1.93464 A6 1.95962 -0.00258 0.00676 -0.02231 -0.01575 1.94387 A7 1.86169 0.00317 -0.00701 0.02739 0.02019 1.88188 A8 1.86502 0.00324 -0.00685 0.02673 0.01962 1.88464 A9 1.95471 -0.00310 0.00634 -0.02620 -0.02009 1.93462 A10 1.86168 0.00317 -0.00701 0.02739 0.02019 1.88187 A11 1.95956 -0.00257 0.00676 -0.02224 -0.01567 1.94388 A12 1.95476 -0.00310 0.00634 -0.02623 -0.02012 1.93463 A13 1.86173 0.00317 -0.00702 0.02738 0.02017 1.88190 A14 1.86166 0.00317 -0.00701 0.02738 0.02019 1.88185 A15 1.95953 -0.00257 0.00676 -0.02226 -0.01570 1.94383 A16 1.86508 0.00323 -0.00687 0.02672 0.01959 1.88467 A17 1.95476 -0.00311 0.00637 -0.02629 -0.02015 1.93461 A18 1.95465 -0.00309 0.00635 -0.02610 -0.01999 1.93466 A19 1.87456 0.00202 -0.00815 0.01882 0.01054 1.88510 A20 1.87456 0.00203 -0.00815 0.01883 0.01055 1.88511 A21 1.94546 -0.00189 0.00778 -0.01757 -0.00993 1.93553 A22 1.87457 0.00203 -0.00815 0.01883 0.01055 1.88512 A23 1.94543 -0.00189 0.00777 -0.01757 -0.00994 1.93550 A24 1.94547 -0.00189 0.00778 -0.01760 -0.00995 1.93552 A25 1.92586 -0.00054 -0.00108 -0.00732 -0.00853 1.91732 A26 1.92568 -0.00053 -0.00106 -0.00722 -0.00842 1.91727 A27 1.89526 0.00055 0.00111 0.00749 0.00865 1.90391 A28 1.92569 -0.00053 -0.00105 -0.00723 -0.00842 1.91728 A29 1.89532 0.00055 0.00110 0.00746 0.00860 1.90393 A30 1.89522 0.00056 0.00111 0.00758 0.00873 1.90396 D1 -3.12321 -0.00060 -0.00135 -0.00824 -0.00959 -3.13279 D2 1.02747 0.00079 0.00143 0.01063 0.01202 1.03949 D3 -1.04776 0.00008 0.00003 0.00109 0.00110 -1.04665 D4 -1.02818 -0.00078 -0.00142 -0.01058 -0.01196 -1.04014 D5 3.12249 0.00061 0.00136 0.00830 0.00965 3.13214 D6 1.04727 -0.00010 -0.00005 -0.00124 -0.00127 1.04600 D7 1.06590 -0.00069 -0.00139 -0.00941 -0.01077 1.05513 D8 -1.06661 0.00070 0.00139 0.00947 0.01084 -1.05577 D9 3.14135 -0.00001 -0.00001 -0.00007 -0.00008 3.14127 D10 3.12267 0.00060 0.00135 0.00826 0.00961 3.13228 D11 -1.02801 -0.00079 -0.00143 -0.01061 -0.01200 -1.04001 D12 1.04726 -0.00009 -0.00003 -0.00110 -0.00111 1.04615 D13 -1.06643 0.00069 0.00139 0.00944 0.01080 -1.05563 D14 1.06607 -0.00070 -0.00140 -0.00943 -0.01081 1.05526 D15 3.14134 0.00001 0.00000 0.00008 0.00009 3.14142 D16 1.02767 0.00078 0.00143 0.01059 0.01198 1.03965 D17 -3.12301 -0.00061 -0.00136 -0.00828 -0.00963 -3.13264 D18 -1.04774 0.00009 0.00004 0.00123 0.00126 -1.04648 D19 1.06581 -0.00069 -0.00140 -0.00941 -0.01079 1.05502 D20 -1.06679 0.00070 0.00140 0.00952 0.01089 -1.05590 D21 3.14106 0.00001 0.00000 0.00007 0.00008 3.14114 D22 -3.12322 -0.00061 -0.00136 -0.00832 -0.00968 -3.13290 D23 1.02736 0.00078 0.00144 0.01061 0.01200 1.03936 D24 -1.04797 0.00009 0.00004 0.00117 0.00119 -1.04678 D25 -1.02818 -0.00079 -0.00143 -0.01065 -0.01204 -1.04021 D26 3.12240 0.00060 0.00136 0.00828 0.00964 3.13204 D27 1.04707 -0.00009 -0.00003 -0.00116 -0.00117 1.04590 D28 3.14142 0.00000 0.00001 0.00006 0.00007 3.14149 D29 -1.04721 0.00000 -0.00001 -0.00006 -0.00007 -1.04728 D30 1.04713 0.00000 0.00000 -0.00002 -0.00002 1.04712 D31 -1.04738 0.00000 0.00001 0.00005 0.00006 -1.04731 D32 1.04718 0.00000 -0.00001 -0.00006 -0.00007 1.04711 D33 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150 D34 1.04702 0.00000 0.00001 0.00006 0.00007 1.04708 D35 3.14158 0.00000 -0.00001 -0.00006 -0.00007 3.14150 D36 -1.04727 0.00000 0.00000 -0.00002 -0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.028604 0.000015 NO RMS Force 0.006296 0.000010 NO Maximum Displacement 0.101869 0.000060 NO RMS Displacement 0.037611 0.000040 NO Predicted change in Energy=-2.878560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942382 0.694414 0.011169 2 1 0 -2.337848 1.712085 0.014376 3 1 0 -2.337746 0.181896 -0.868075 4 1 0 -2.326578 0.183692 0.896702 5 6 0 0.488576 -0.987757 -0.029898 6 6 0 0.488221 1.573803 1.446285 7 1 0 1.580103 -0.999095 -0.052335 8 1 0 0.166656 -1.541137 0.854834 9 1 0 0.127769 -1.524618 -0.909473 10 1 0 0.165728 1.086036 2.368619 11 1 0 1.579746 1.598558 1.445309 12 1 0 0.127694 2.604118 1.469437 13 6 0 0.434284 1.567894 -1.504153 14 1 0 1.530156 1.592820 -1.546992 15 1 0 0.070887 1.064642 -2.408627 16 1 0 0.070541 2.602664 -1.522410 17 15 0 -0.136317 0.706802 -0.009999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091814 0.000000 3 H 1.091813 1.766408 0.000000 4 H 1.092068 1.764826 1.764813 0.000000 5 C 2.956508 3.908936 3.171549 3.186843 0.000000 6 C 2.956470 3.171143 3.908933 3.187090 2.956469 7 H 3.908952 4.765006 4.172495 4.190681 1.091816 8 H 3.187083 4.190747 3.494179 3.031996 1.092068 9 H 3.171310 4.172411 2.998778 3.493481 1.091812 10 H 3.186701 3.493177 4.190589 3.031889 3.187120 11 H 3.908916 4.172290 4.765021 4.190726 3.171106 12 H 3.171551 2.998637 4.172471 3.494273 3.908939 13 C 2.950883 3.164086 3.163817 3.911838 2.950885 14 H 3.910693 4.172955 4.172805 4.778251 3.169517 15 H 3.169500 3.477374 2.992333 4.177213 3.169409 16 H 3.169408 2.992521 3.476798 4.177285 3.910686 17 P 1.806232 2.420316 2.420354 2.427549 1.806216 6 7 8 9 10 6 C 0.000000 7 H 3.171415 0.000000 8 H 3.186859 1.764822 0.000000 9 H 3.908930 1.766390 1.764812 0.000000 10 H 1.092071 3.494173 3.032092 4.190804 0.000000 11 H 1.091807 2.998456 3.493303 4.172225 1.764831 12 H 1.091817 4.172341 4.190751 4.765047 1.764808 13 C 2.950936 3.163876 3.911843 3.164052 3.911863 14 H 3.169494 2.992410 4.177270 3.477289 4.177380 15 H 3.910723 3.476903 4.177252 2.992485 4.778235 16 H 3.169568 4.172836 4.778244 4.172939 4.177239 17 P 1.806239 2.420325 2.427541 2.420337 2.427524 11 12 13 14 15 11 H 0.000000 12 H 1.766405 0.000000 13 C 3.164230 3.163857 0.000000 14 H 2.992718 3.476847 1.096992 0.000000 15 H 4.173074 4.172839 1.096993 1.775064 0.000000 16 H 3.477540 2.992393 1.096992 1.775067 1.775075 17 P 2.420335 2.420380 1.816470 2.434031 2.434009 16 17 16 H 0.000000 17 P 2.434024 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 1.409634 -0.959955 -0.603362 2 1 0 2.348849 -0.533517 -0.245474 3 1 0 1.352661 -1.992202 -0.252254 4 1 0 1.445797 -0.979595 -1.694655 5 6 0 -1.538402 -0.736281 -0.603176 6 6 0 0.129317 1.704881 -0.591021 7 1 0 -2.402526 -0.173349 -0.244765 8 1 0 -1.577476 -0.749776 -1.694462 9 1 0 -1.637534 -1.765473 -0.252478 10 1 0 0.133391 1.753494 -1.682002 11 1 0 -0.711274 2.302589 -0.232980 12 1 0 1.050091 2.169237 -0.232393 13 6 0 -0.000540 -0.008687 1.807905 14 1 0 -0.846824 0.567596 2.201724 15 1 0 -0.078291 -1.032452 2.194236 16 1 0 0.923144 0.433141 2.201590 17 15 0 -0.000004 0.000037 -0.008544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3253049 3.3252472 3.3157059 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1372551031 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.30D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.002491 0.000414 0.025401 Ang= -2.93 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826365685 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007330360 -0.000345955 0.000594333 2 1 0.001517086 0.002051394 -0.000158536 3 1 0.001518196 -0.000890916 -0.001857409 4 1 0.001977656 -0.001014428 0.001761262 5 6 0.002279185 -0.006999627 0.000433906 6 6 0.002264459 0.003130309 0.006263289 7 1 0.001382774 0.002150156 -0.000156636 8 1 -0.001605518 0.001465277 0.001821666 9 1 -0.001413267 0.001138342 -0.001811211 10 1 -0.001599911 -0.002312883 -0.000357793 11 1 0.001388904 -0.000936878 -0.001936849 12 1 -0.001409708 0.000993527 -0.001892265 13 6 0.002129066 0.003209931 -0.005576611 14 1 -0.002029201 -0.001099649 0.001904282 15 1 -0.000269167 -0.000461927 0.002944708 16 1 -0.000269835 -0.002315802 0.001876143 17 15 0.001469644 0.002239128 -0.003852279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330360 RMS 0.002508838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676905 RMS 0.001448319 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.03D-03 DEPred=-2.88D-03 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1316D-01 Trust test= 2.44D+00 RLast= 2.38D-01 DXMaxT set to 7.13D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.08370 Eigenvalues --- 0.08377 0.08377 0.08545 0.08545 0.08571 Eigenvalues --- 0.08572 0.08572 0.08608 0.08609 0.08609 Eigenvalues --- 0.14350 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16030 0.16367 0.16368 0.28916 Eigenvalues --- 0.31904 0.31906 0.31918 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.32371 0.37230 Eigenvalues --- 0.37230 0.37528 0.66368 0.72203 0.72211 RFO step: Lambda=-8.98684929D-04 EMin= 4.60355384D-02 Quartic linear search produced a step of 0.13885. Iteration 1 RMS(Cart)= 0.00895648 RMS(Int)= 0.00015966 Iteration 2 RMS(Cart)= 0.00015750 RMS(Int)= 0.00007597 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06323 0.00136 -0.00156 0.00507 0.00351 2.06674 R2 2.06323 0.00136 -0.00156 0.00508 0.00352 2.06675 R3 2.06371 0.00121 -0.00180 0.00473 0.00293 2.06664 R4 3.41328 0.00232 0.01498 0.00169 0.01666 3.42995 R5 2.06323 0.00136 -0.00156 0.00507 0.00352 2.06675 R6 2.06371 0.00121 -0.00180 0.00473 0.00293 2.06664 R7 2.06322 0.00137 -0.00156 0.00509 0.00353 2.06675 R8 3.41325 0.00233 0.01498 0.00169 0.01667 3.42992 R9 2.06372 0.00120 -0.00179 0.00472 0.00292 2.06664 R10 2.06322 0.00137 -0.00156 0.00510 0.00354 2.06675 R11 2.06323 0.00136 -0.00156 0.00507 0.00351 2.06675 R12 3.41330 0.00232 0.01498 0.00168 0.01666 3.42995 R13 2.07301 -0.00213 0.00135 -0.00650 -0.00515 2.06786 R14 2.07302 -0.00213 0.00135 -0.00650 -0.00516 2.06786 R15 2.07301 -0.00213 0.00135 -0.00650 -0.00515 2.06786 R16 3.43263 -0.00140 0.01395 -0.00386 0.01009 3.44272 A1 1.88467 0.00212 0.00272 0.01241 0.01500 1.89967 A2 1.88189 0.00248 0.00281 0.01491 0.01757 1.89945 A3 1.93459 -0.00202 -0.00279 -0.01170 -0.01463 1.91995 A4 1.88187 0.00249 0.00280 0.01493 0.01758 1.89945 A5 1.93464 -0.00202 -0.00278 -0.01172 -0.01465 1.91999 A6 1.94387 -0.00267 -0.00219 -0.01662 -0.01897 1.92491 A7 1.88188 0.00249 0.00280 0.01494 0.01759 1.89947 A8 1.88464 0.00213 0.00272 0.01244 0.01503 1.89967 A9 1.93462 -0.00203 -0.00279 -0.01173 -0.01467 1.91995 A10 1.88187 0.00249 0.00280 0.01495 0.01760 1.89946 A11 1.94388 -0.00267 -0.00218 -0.01662 -0.01896 1.92493 A12 1.93463 -0.00203 -0.00279 -0.01175 -0.01469 1.91994 A13 1.88190 0.00248 0.00280 0.01492 0.01756 1.89946 A14 1.88185 0.00249 0.00280 0.01496 0.01761 1.89946 A15 1.94383 -0.00268 -0.00218 -0.01664 -0.01898 1.92485 A16 1.88467 0.00212 0.00272 0.01241 0.01499 1.89967 A17 1.93461 -0.00202 -0.00280 -0.01170 -0.01464 1.91997 A18 1.93466 -0.00203 -0.00278 -0.01173 -0.01466 1.92000 A19 1.88510 0.00218 0.00146 0.01333 0.01469 1.89979 A20 1.88511 0.00218 0.00146 0.01335 0.01471 1.89981 A21 1.93553 -0.00207 -0.00138 -0.01270 -0.01419 1.92134 A22 1.88512 0.00218 0.00147 0.01335 0.01471 1.89983 A23 1.93550 -0.00207 -0.00138 -0.01269 -0.01418 1.92132 A24 1.93552 -0.00207 -0.00138 -0.01269 -0.01418 1.92134 A25 1.91732 -0.00017 -0.00119 -0.00199 -0.00321 1.91411 A26 1.91727 -0.00016 -0.00117 -0.00195 -0.00315 1.91411 A27 1.90391 0.00017 0.00120 0.00202 0.00324 1.90715 A28 1.91728 -0.00016 -0.00117 -0.00196 -0.00317 1.91411 A29 1.90393 0.00017 0.00119 0.00198 0.00318 1.90711 A30 1.90396 0.00017 0.00121 0.00199 0.00322 1.90717 D1 -3.13279 -0.00021 -0.00133 -0.00256 -0.00388 -3.13667 D2 1.03949 0.00021 0.00167 0.00239 0.00406 1.04355 D3 -1.04665 0.00000 0.00015 -0.00011 0.00005 -1.04660 D4 -1.04014 -0.00020 -0.00166 -0.00238 -0.00404 -1.04418 D5 3.13214 0.00021 0.00134 0.00257 0.00390 3.13604 D6 1.04600 0.00000 -0.00018 0.00008 -0.00011 1.04589 D7 1.05513 -0.00021 -0.00150 -0.00246 -0.00395 1.05118 D8 -1.05577 0.00021 0.00150 0.00248 0.00398 -1.05179 D9 3.14127 0.00000 -0.00001 -0.00001 -0.00002 3.14125 D10 3.13228 0.00021 0.00133 0.00258 0.00390 3.13618 D11 -1.04001 -0.00020 -0.00167 -0.00236 -0.00402 -1.04403 D12 1.04615 0.00000 -0.00015 0.00010 -0.00006 1.04609 D13 -1.05563 0.00021 0.00150 0.00249 0.00398 -1.05165 D14 1.05526 -0.00021 -0.00150 -0.00245 -0.00394 1.05133 D15 3.14142 0.00000 0.00001 0.00001 0.00002 3.14145 D16 1.03965 0.00021 0.00166 0.00240 0.00406 1.04371 D17 -3.13264 -0.00021 -0.00134 -0.00254 -0.00386 -3.13650 D18 -1.04648 0.00000 0.00017 -0.00008 0.00010 -1.04638 D19 1.05502 -0.00021 -0.00150 -0.00245 -0.00394 1.05109 D20 -1.05590 0.00021 0.00151 0.00252 0.00402 -1.05188 D21 3.14114 0.00000 0.00001 0.00007 0.00008 3.14122 D22 -3.13290 -0.00021 -0.00134 -0.00255 -0.00388 -3.13677 D23 1.03936 0.00021 0.00167 0.00242 0.00408 1.04344 D24 -1.04678 0.00000 0.00017 -0.00003 0.00014 -1.04664 D25 -1.04021 -0.00021 -0.00167 -0.00238 -0.00405 -1.04426 D26 3.13204 0.00021 0.00134 0.00258 0.00391 3.13596 D27 1.04590 0.00001 -0.00016 0.00014 -0.00003 1.04587 D28 3.14149 0.00000 0.00001 0.00003 0.00004 3.14153 D29 -1.04728 0.00000 -0.00001 0.00001 0.00000 -1.04728 D30 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04711 D31 -1.04731 0.00000 0.00001 0.00002 0.00003 -1.04729 D32 1.04711 0.00000 -0.00001 -0.00001 -0.00002 1.04709 D33 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14148 D34 1.04708 0.00000 0.00001 0.00003 0.00004 1.04712 D35 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14150 D36 -1.04729 0.00000 0.00000 -0.00001 -0.00001 -1.04730 Item Value Threshold Converged? Maximum Force 0.002677 0.000015 NO RMS Force 0.001448 0.000010 NO Maximum Displacement 0.028815 0.000060 NO RMS Displacement 0.009020 0.000040 NO Predicted change in Energy=-5.043041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949394 0.694022 0.011816 2 1 0 -2.332236 1.718492 0.015825 3 1 0 -2.332078 0.177386 -0.872926 4 1 0 -2.311329 0.178434 0.905781 5 6 0 0.490689 -0.994436 -0.029418 6 6 0 0.490363 1.576759 1.452326 7 1 0 1.584151 -0.991525 -0.050860 8 1 0 0.156565 -1.528862 0.864313 9 1 0 0.121434 -1.520753 -0.914163 10 1 0 0.155730 1.071644 2.362753 11 1 0 1.583837 1.593550 1.439505 12 1 0 0.121396 2.606254 1.463833 13 6 0 0.437704 1.573016 -1.513053 14 1 0 1.531445 1.590112 -1.542338 15 1 0 0.068076 1.060464 -2.406407 16 1 0 0.067741 2.602833 -1.517720 17 15 0 -0.134600 0.709428 -0.014499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093674 0.000000 3 H 1.093677 1.779013 0.000000 4 H 1.093618 1.778830 1.778828 0.000000 5 C 2.967591 3.915473 3.170597 3.178290 0.000000 6 C 2.967610 3.170282 3.915510 3.178601 2.967593 7 H 3.915474 4.763058 4.168812 4.178365 1.093676 8 H 3.178527 4.178441 3.481756 3.001180 1.093620 9 H 3.170331 4.168703 2.984141 3.481059 1.093679 10 H 3.178215 3.480870 4.178338 3.001162 3.178580 11 H 3.915504 4.168704 4.763113 4.178484 3.170234 12 H 3.170671 2.984151 4.168858 3.481937 3.915501 13 C 2.965821 3.167207 3.166898 3.918265 2.965771 14 H 3.915944 4.168019 4.167820 4.770015 3.170488 15 H 3.170532 3.472997 2.981968 4.172546 3.170377 16 H 3.170469 2.982232 3.472418 4.172654 3.915900 17 P 1.815050 2.418415 2.418445 2.422193 1.815038 6 7 8 9 10 6 C 0.000000 7 H 3.170492 0.000000 8 H 3.178374 1.778841 0.000000 9 H 3.915477 1.779021 1.778841 0.000000 10 H 1.093617 3.481749 3.001326 4.178502 0.000000 11 H 1.093678 2.983923 3.481007 4.168604 1.778837 12 H 1.093677 4.168688 4.178498 4.763093 1.778838 13 C 2.965849 3.166895 3.918234 3.167034 3.918260 14 H 3.170496 2.981969 4.172561 3.472783 4.172666 15 H 3.915955 3.472426 4.172535 2.981999 4.769979 16 H 3.170585 4.167803 4.769997 4.167868 4.172571 17 P 1.815053 2.418402 2.422195 2.418400 2.422152 11 12 13 14 15 11 H 0.000000 12 H 1.779015 0.000000 13 C 3.167277 3.166936 0.000000 14 H 2.982306 3.472442 1.094267 0.000000 15 H 4.168063 4.167861 1.094265 1.780053 0.000000 16 H 3.473093 2.982038 1.094265 1.780067 1.780075 17 P 2.418434 2.418460 1.821807 2.426027 2.426011 16 17 16 H 0.000000 17 P 2.426025 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 1.474957 0.875268 -0.598799 2 1 0 1.477605 1.902162 -0.222497 3 1 0 2.377919 0.367985 -0.247441 4 1 0 1.486680 0.899919 -1.692076 5 6 0 0.008972 -1.704784 -0.627451 6 6 0 -1.492549 0.854560 -0.584990 7 1 0 -0.875084 -2.239033 -0.268075 8 1 0 0.003749 -1.709134 -1.721049 9 1 0 0.903873 -2.226516 -0.276623 10 1 0 -1.514380 0.879572 -1.678103 11 1 0 -2.385026 0.334309 -0.225889 12 1 0 -1.506436 1.881130 -0.208042 13 6 0 0.008651 -0.025133 1.816842 14 1 0 -0.876047 -0.550272 2.189612 15 1 0 0.903944 -0.538016 2.181281 16 1 0 0.003427 0.997263 2.206837 17 15 0 -0.000027 0.000077 -0.004770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3067006 3.3066759 3.3035731 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5484163764 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844615 -0.005004 0.002846 -0.535343 Ang= -64.74 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826975885 A.U. after 11 cycles NFock= 11 Conv=0.18D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001410594 -0.000058066 0.000103944 2 1 0.000349749 -0.000069089 -0.000021506 3 1 0.000353364 0.000051529 0.000050392 4 1 0.000520127 0.000001083 0.000003331 5 6 0.000443948 -0.001337168 0.000064383 6 6 0.000442491 0.000608764 0.001195820 7 1 -0.000190057 0.000305750 -0.000008885 8 1 -0.000182797 0.000480334 0.000014306 9 1 -0.000073380 0.000346799 0.000059495 10 1 -0.000183050 -0.000253034 -0.000410983 11 1 -0.000189758 -0.000142518 -0.000269042 12 1 -0.000074837 -0.000225424 -0.000271992 13 6 -0.000111302 -0.000163909 0.000292443 14 1 -0.000612485 -0.000236178 0.000413117 15 1 0.000001228 -0.000013208 0.000773627 16 1 0.000000598 -0.000663406 0.000404280 17 15 0.000916756 0.001367739 -0.002392731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392731 RMS 0.000592955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286458 RMS 0.000367812 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.10D-04 DEPred=-5.04D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 1.1994D+00 2.6172D-01 Trust test= 1.21D+00 RLast= 8.72D-02 DXMaxT set to 7.13D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04947 0.04947 0.04947 0.07978 Eigenvalues --- 0.08485 0.08485 0.08517 0.08517 0.08698 Eigenvalues --- 0.08699 0.08699 0.08721 0.08721 0.08722 Eigenvalues --- 0.12169 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16368 0.16369 0.29534 Eigenvalues --- 0.31904 0.31906 0.31919 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.33265 0.37215 Eigenvalues --- 0.37230 0.37230 0.65829 0.72203 0.72211 RFO step: Lambda=-2.23194586D-05 EMin= 4.60355385D-02 Quartic linear search produced a step of 0.16716. Iteration 1 RMS(Cart)= 0.00279665 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06674 -0.00019 0.00059 -0.00133 -0.00074 2.06600 R2 2.06675 -0.00019 0.00059 -0.00134 -0.00075 2.06600 R3 2.06664 -0.00017 0.00049 -0.00119 -0.00070 2.06594 R4 3.42995 0.00019 0.00279 -0.00123 0.00155 3.43150 R5 2.06675 -0.00019 0.00059 -0.00134 -0.00075 2.06600 R6 2.06664 -0.00017 0.00049 -0.00117 -0.00068 2.06596 R7 2.06675 -0.00019 0.00059 -0.00134 -0.00075 2.06600 R8 3.42992 0.00019 0.00279 -0.00123 0.00155 3.43148 R9 2.06664 -0.00017 0.00049 -0.00118 -0.00070 2.06594 R10 2.06675 -0.00019 0.00059 -0.00134 -0.00075 2.06600 R11 2.06675 -0.00019 0.00059 -0.00134 -0.00075 2.06600 R12 3.42995 0.00019 0.00278 -0.00123 0.00155 3.43151 R13 2.06786 -0.00063 -0.00086 -0.00105 -0.00192 2.06595 R14 2.06786 -0.00063 -0.00086 -0.00105 -0.00191 2.06595 R15 2.06786 -0.00063 -0.00086 -0.00106 -0.00192 2.06594 R16 3.44272 -0.00229 0.00169 -0.00464 -0.00296 3.43976 A1 1.89967 0.00030 0.00251 0.00013 0.00262 1.90229 A2 1.89945 0.00042 0.00294 0.00036 0.00327 1.90272 A3 1.91995 -0.00026 -0.00245 0.00032 -0.00215 1.91780 A4 1.89945 0.00042 0.00294 0.00038 0.00329 1.90274 A5 1.91999 -0.00026 -0.00245 0.00030 -0.00218 1.91781 A6 1.92491 -0.00059 -0.00317 -0.00147 -0.00467 1.92024 A7 1.89947 0.00042 0.00294 0.00034 0.00325 1.90272 A8 1.89967 0.00030 0.00251 0.00014 0.00264 1.90231 A9 1.91995 -0.00026 -0.00245 0.00030 -0.00217 1.91777 A10 1.89946 0.00041 0.00294 0.00034 0.00325 1.90272 A11 1.92493 -0.00058 -0.00317 -0.00144 -0.00464 1.92029 A12 1.91994 -0.00026 -0.00246 0.00033 -0.00216 1.91779 A13 1.89946 0.00042 0.00294 0.00036 0.00327 1.90273 A14 1.89946 0.00042 0.00294 0.00035 0.00326 1.90273 A15 1.92485 -0.00058 -0.00317 -0.00142 -0.00463 1.92023 A16 1.89967 0.00030 0.00251 0.00014 0.00263 1.90229 A17 1.91997 -0.00026 -0.00245 0.00032 -0.00216 1.91781 A18 1.92000 -0.00027 -0.00245 0.00028 -0.00219 1.91781 A19 1.89979 0.00047 0.00246 0.00118 0.00361 1.90340 A20 1.89981 0.00047 0.00246 0.00117 0.00361 1.90342 A21 1.92134 -0.00046 -0.00237 -0.00114 -0.00353 1.91781 A22 1.89983 0.00047 0.00246 0.00116 0.00360 1.90343 A23 1.92132 -0.00046 -0.00237 -0.00112 -0.00351 1.91781 A24 1.92134 -0.00047 -0.00237 -0.00117 -0.00357 1.91777 A25 1.91411 -0.00008 -0.00054 -0.00070 -0.00124 1.91286 A26 1.91411 -0.00008 -0.00053 -0.00075 -0.00128 1.91284 A27 1.90715 0.00008 0.00054 0.00071 0.00125 1.90840 A28 1.91411 -0.00008 -0.00053 -0.00071 -0.00125 1.91286 A29 1.90711 0.00008 0.00053 0.00076 0.00130 1.90841 A30 1.90717 0.00008 0.00054 0.00070 0.00124 1.90842 D1 -3.13667 -0.00012 -0.00065 -0.00116 -0.00180 -3.13847 D2 1.04355 0.00008 0.00068 0.00063 0.00130 1.04485 D3 -1.04660 -0.00002 0.00001 -0.00022 -0.00020 -1.04681 D4 -1.04418 -0.00008 -0.00067 -0.00060 -0.00128 -1.04545 D5 3.13604 0.00012 0.00065 0.00118 0.00183 3.13787 D6 1.04589 0.00002 -0.00002 0.00034 0.00032 1.04621 D7 1.05118 -0.00010 -0.00066 -0.00088 -0.00154 1.04964 D8 -1.05179 0.00010 0.00067 0.00091 0.00157 -1.05022 D9 3.14125 0.00000 0.00000 0.00007 0.00006 3.14131 D10 3.13618 0.00012 0.00065 0.00120 0.00185 3.13802 D11 -1.04403 -0.00008 -0.00067 -0.00061 -0.00128 -1.04531 D12 1.04609 0.00002 -0.00001 0.00029 0.00028 1.04636 D13 -1.05165 0.00010 0.00067 0.00091 0.00157 -1.05008 D14 1.05133 -0.00010 -0.00066 -0.00090 -0.00155 1.04977 D15 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D16 1.04371 0.00008 0.00068 0.00062 0.00130 1.04501 D17 -3.13650 -0.00012 -0.00065 -0.00118 -0.00182 -3.13833 D18 -1.04638 -0.00002 0.00002 -0.00028 -0.00027 -1.04665 D19 1.05109 -0.00010 -0.00066 -0.00089 -0.00155 1.04954 D20 -1.05188 0.00010 0.00067 0.00088 0.00155 -1.05033 D21 3.14122 0.00000 0.00001 -0.00005 -0.00004 3.14118 D22 -3.13677 -0.00012 -0.00065 -0.00115 -0.00179 -3.13856 D23 1.04344 0.00008 0.00068 0.00063 0.00131 1.04476 D24 -1.04664 -0.00002 0.00002 -0.00030 -0.00028 -1.04692 D25 -1.04426 -0.00008 -0.00068 -0.00060 -0.00128 -1.04554 D26 3.13596 0.00012 0.00065 0.00118 0.00183 3.13778 D27 1.04587 0.00002 -0.00001 0.00024 0.00024 1.04611 D28 3.14153 0.00000 0.00001 -0.00004 -0.00004 3.14149 D29 -1.04728 0.00000 0.00000 -0.00001 -0.00001 -1.04729 D30 1.04711 0.00000 0.00000 0.00001 0.00001 1.04712 D31 -1.04729 0.00000 0.00000 -0.00002 -0.00001 -1.04730 D32 1.04709 0.00000 0.00000 0.00002 0.00001 1.04710 D33 3.14148 0.00000 0.00000 0.00004 0.00003 3.14151 D34 1.04712 0.00000 0.00001 -0.00003 -0.00002 1.04710 D35 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D36 -1.04730 0.00000 0.00000 0.00002 0.00002 -1.04727 Item Value Threshold Converged? Maximum Force 0.002286 0.000015 NO RMS Force 0.000368 0.000010 NO Maximum Displacement 0.011953 0.000060 NO RMS Displacement 0.002801 0.000040 NO Predicted change in Energy=-2.411046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949317 0.694160 0.011589 2 1 0 -2.330438 1.718851 0.016225 3 1 0 -2.330284 0.176835 -0.873002 4 1 0 -2.305004 0.177716 0.907115 5 6 0 0.490780 -0.994354 -0.029641 6 6 0 0.490454 1.576890 1.452098 7 1 0 1.583853 -0.989768 -0.050374 8 1 0 0.153664 -1.523297 0.865783 9 1 0 0.120301 -1.519312 -0.914189 10 1 0 0.152835 1.067587 2.358640 11 1 0 1.583539 1.592267 1.438182 12 1 0 0.120237 2.605526 1.462476 13 6 0 0.438059 1.573571 -1.513986 14 1 0 1.530900 1.588742 -1.539897 15 1 0 0.067006 1.058923 -2.404300 16 1 0 0.066647 2.601796 -1.515211 17 15 0 -0.133740 0.710685 -0.016736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093281 1.780039 0.000000 4 H 1.093249 1.780288 1.780297 0.000000 5 C 2.967634 3.914442 3.168808 3.172959 0.000000 6 C 2.967618 3.168488 3.914435 3.173212 2.967633 7 H 3.914427 4.760538 4.166311 4.171692 1.093279 8 H 3.173215 4.171814 3.476179 2.990017 1.093258 9 H 3.168571 4.166232 2.980600 3.475508 1.093280 10 H 3.172875 3.475298 4.171670 2.989944 3.173278 11 H 3.914439 4.166198 4.760570 4.171781 3.168475 12 H 3.168824 2.980544 4.166299 3.476274 3.914441 13 C 2.966531 3.166580 3.166299 3.915933 2.966529 14 H 3.913987 4.165138 4.164969 4.763719 3.167823 15 H 3.167827 3.470185 2.978245 4.167544 3.167733 16 H 3.167697 2.978407 3.469603 4.167560 3.913963 17 P 1.815873 2.417223 2.417228 2.419079 1.815861 6 7 8 9 10 6 C 0.000000 7 H 3.168702 0.000000 8 H 3.173067 1.780292 0.000000 9 H 3.914434 1.780050 1.780289 0.000000 10 H 1.093249 3.476186 2.990201 4.171872 0.000000 11 H 1.093282 2.980386 3.475475 4.166130 1.780294 12 H 1.093280 4.166176 4.171851 4.760549 1.780289 13 C 2.966549 3.166340 3.915964 3.166489 3.915942 14 H 3.167759 2.978287 4.167596 3.470057 4.167643 15 H 3.914001 3.469716 4.167591 2.978350 4.763721 16 H 3.167802 4.164972 4.763728 4.165050 4.167487 17 P 1.815875 2.417188 2.419116 2.417198 2.419073 11 12 13 14 15 11 H 0.000000 12 H 1.780038 0.000000 13 C 3.166666 3.166271 0.000000 14 H 2.978546 3.469591 1.093253 0.000000 15 H 4.165213 4.164945 1.093253 1.780698 0.000000 16 H 3.470251 2.978172 1.093251 1.780709 1.780712 17 P 2.417234 2.417229 1.820242 2.421162 2.421162 16 17 16 H 0.000000 17 P 2.421132 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 0.928002 -1.439043 -0.607419 2 1 0 1.956997 -1.398864 -0.240240 3 1 0 0.458920 -2.360204 -0.251487 4 1 0 0.939790 -1.444605 -1.700590 5 6 0 -1.708673 -0.077145 -0.612763 6 6 0 0.789061 1.525287 -0.593205 7 1 0 -2.272748 0.785606 -0.248429 8 1 0 -1.716609 -0.072118 -1.705981 9 1 0 -2.189332 -0.992466 -0.257216 10 1 0 0.800406 1.542055 -1.686267 11 1 0 0.235627 2.395075 -0.229274 12 1 0 1.817243 1.578365 -0.225393 13 6 0 -0.008398 -0.009121 1.817202 14 1 0 -0.565196 0.854371 2.190778 15 1 0 -0.481988 -0.924362 2.182233 16 1 0 1.016851 0.037032 2.193940 17 15 0 0.000006 0.000017 -0.002998 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079826 3.3079604 3.3058437 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6210865867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.721064 0.003220 -0.003145 0.692854 Ang= 87.72 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827003179 A.U. after 9 cycles NFock= 9 Conv=0.44D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139660 -0.000037173 0.000070479 2 1 -0.000024075 0.000004631 0.000022284 3 1 -0.000022082 -0.000025528 0.000008583 4 1 0.000020748 -0.000014749 0.000028685 5 6 0.000009925 -0.000148805 0.000063314 6 6 0.000015726 0.000011423 0.000160794 7 1 0.000015872 -0.000018858 0.000021585 8 1 -0.000020490 0.000017428 0.000026138 9 1 -0.000009179 -0.000034040 0.000004717 10 1 -0.000021444 -0.000030507 0.000004992 11 1 0.000013299 -0.000008438 0.000028377 12 1 -0.000014346 0.000010234 0.000027244 13 6 -0.000443440 -0.000668506 0.001162395 14 1 -0.000011629 0.000012318 -0.000016199 15 1 0.000011553 0.000019610 -0.000001853 16 1 0.000012597 -0.000005177 -0.000016379 17 15 0.000606624 0.000916136 -0.001595156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595156 RMS 0.000338319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367402 RMS 0.000159672 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.73D-05 DEPred=-2.41D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 1.1994D+00 5.5350D-02 Trust test= 1.13D+00 RLast= 1.84D-02 DXMaxT set to 7.13D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04604 0.04946 0.04947 0.04947 0.06950 Eigenvalues --- 0.08506 0.08506 0.08512 0.08513 0.08726 Eigenvalues --- 0.08726 0.08726 0.08727 0.08738 0.08738 Eigenvalues --- 0.14127 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16285 0.16369 0.16369 0.27032 Eigenvalues --- 0.31904 0.31906 0.31918 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31927 0.33668 0.37102 Eigenvalues --- 0.37230 0.37230 0.60444 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.26511303D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17309 -0.17309 Iteration 1 RMS(Cart)= 0.00103838 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 -0.00013 0.00014 0.00001 2.06602 R2 2.06600 0.00001 -0.00013 0.00014 0.00001 2.06601 R3 2.06594 0.00002 -0.00012 0.00017 0.00005 2.06599 R4 3.43150 0.00017 0.00027 -0.00017 0.00010 3.43160 R5 2.06600 0.00001 -0.00013 0.00015 0.00002 2.06602 R6 2.06596 0.00002 -0.00012 0.00016 0.00004 2.06600 R7 2.06600 0.00002 -0.00013 0.00015 0.00002 2.06602 R8 3.43148 0.00017 0.00027 -0.00017 0.00010 3.43158 R9 2.06594 0.00002 -0.00012 0.00018 0.00006 2.06600 R10 2.06600 0.00001 -0.00013 0.00014 0.00001 2.06602 R11 2.06600 0.00001 -0.00013 0.00015 0.00002 2.06602 R12 3.43151 0.00017 0.00027 -0.00017 0.00010 3.43160 R13 2.06595 -0.00001 -0.00033 0.00008 -0.00025 2.06570 R14 2.06595 -0.00001 -0.00033 0.00008 -0.00025 2.06570 R15 2.06594 -0.00001 -0.00033 0.00009 -0.00024 2.06570 R16 3.43976 -0.00137 -0.00051 -0.00249 -0.00300 3.43676 A1 1.90229 -0.00001 0.00045 -0.00009 0.00036 1.90265 A2 1.90272 0.00000 0.00057 -0.00028 0.00028 1.90300 A3 1.91780 0.00004 -0.00037 0.00043 0.00006 1.91786 A4 1.90274 0.00000 0.00057 -0.00028 0.00029 1.90302 A5 1.91781 0.00004 -0.00038 0.00041 0.00003 1.91784 A6 1.92024 -0.00006 -0.00081 -0.00019 -0.00100 1.91923 A7 1.90272 0.00000 0.00056 -0.00027 0.00029 1.90301 A8 1.90231 -0.00001 0.00046 -0.00012 0.00034 1.90265 A9 1.91777 0.00003 -0.00038 0.00041 0.00003 1.91780 A10 1.90272 0.00000 0.00056 -0.00027 0.00029 1.90300 A11 1.92029 -0.00007 -0.00080 -0.00024 -0.00104 1.91925 A12 1.91779 0.00005 -0.00037 0.00049 0.00011 1.91790 A13 1.90273 0.00000 0.00057 -0.00028 0.00029 1.90302 A14 1.90273 0.00000 0.00056 -0.00028 0.00029 1.90301 A15 1.92023 -0.00006 -0.00080 -0.00017 -0.00097 1.91926 A16 1.90229 -0.00001 0.00045 -0.00010 0.00035 1.90264 A17 1.91781 0.00004 -0.00037 0.00042 0.00005 1.91786 A18 1.91781 0.00003 -0.00038 0.00039 0.00001 1.91782 A19 1.90340 -0.00002 0.00062 -0.00038 0.00025 1.90365 A20 1.90342 -0.00002 0.00062 -0.00040 0.00023 1.90365 A21 1.91781 0.00002 -0.00061 0.00038 -0.00023 1.91758 A22 1.90343 -0.00002 0.00062 -0.00038 0.00024 1.90367 A23 1.91781 0.00002 -0.00061 0.00038 -0.00023 1.91758 A24 1.91777 0.00002 -0.00062 0.00038 -0.00024 1.91753 A25 1.91286 -0.00006 -0.00022 -0.00064 -0.00086 1.91201 A26 1.91284 -0.00006 -0.00022 -0.00066 -0.00089 1.91195 A27 1.90840 0.00006 0.00022 0.00066 0.00088 1.90928 A28 1.91286 -0.00005 -0.00022 -0.00065 -0.00086 1.91200 A29 1.90841 0.00006 0.00022 0.00066 0.00089 1.90929 A30 1.90842 0.00005 0.00022 0.00063 0.00085 1.90926 D1 -3.13847 -0.00008 -0.00031 -0.00098 -0.00129 -3.13977 D2 1.04485 0.00005 0.00023 0.00062 0.00085 1.04570 D3 -1.04681 -0.00001 -0.00004 -0.00016 -0.00019 -1.04700 D4 -1.04545 -0.00005 -0.00022 -0.00057 -0.00079 -1.04625 D5 3.13787 0.00009 0.00032 0.00103 0.00135 3.13922 D6 1.04621 0.00002 0.00006 0.00025 0.00031 1.04652 D7 1.04964 -0.00007 -0.00027 -0.00078 -0.00105 1.04859 D8 -1.05022 0.00007 0.00027 0.00082 0.00109 -1.04913 D9 3.14131 0.00000 0.00001 0.00004 0.00005 3.14136 D10 3.13802 0.00009 0.00032 0.00103 0.00135 3.13938 D11 -1.04531 -0.00005 -0.00022 -0.00058 -0.00080 -1.04612 D12 1.04636 0.00002 0.00005 0.00021 0.00025 1.04662 D13 -1.05008 0.00007 0.00027 0.00080 0.00107 -1.04900 D14 1.04977 -0.00007 -0.00027 -0.00081 -0.00108 1.04869 D15 3.14145 0.00000 0.00000 -0.00003 -0.00003 3.14142 D16 1.04501 0.00005 0.00023 0.00062 0.00085 1.04586 D17 -3.13833 -0.00009 -0.00032 -0.00099 -0.00131 -3.13963 D18 -1.04665 -0.00002 -0.00005 -0.00021 -0.00025 -1.04690 D19 1.04954 -0.00007 -0.00027 -0.00081 -0.00108 1.04846 D20 -1.05033 0.00007 0.00027 0.00079 0.00106 -1.04927 D21 3.14118 0.00000 -0.00001 -0.00001 -0.00002 3.14116 D22 -3.13856 -0.00008 -0.00031 -0.00099 -0.00130 -3.13987 D23 1.04476 0.00005 0.00023 0.00061 0.00084 1.04559 D24 -1.04692 -0.00002 -0.00005 -0.00020 -0.00024 -1.04716 D25 -1.04554 -0.00005 -0.00022 -0.00061 -0.00083 -1.04637 D26 3.13778 0.00009 0.00032 0.00099 0.00131 3.13909 D27 1.04611 0.00002 0.00004 0.00019 0.00023 1.04634 D28 3.14149 0.00000 -0.00001 -0.00002 -0.00003 3.14146 D29 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04729 D30 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D31 -1.04730 0.00000 0.00000 -0.00001 -0.00001 -1.04731 D32 1.04710 0.00000 0.00000 0.00001 0.00002 1.04712 D33 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 D34 1.04710 0.00000 0.00000 -0.00001 -0.00001 1.04709 D35 3.14150 0.00000 0.00000 0.00001 0.00002 3.14152 D36 -1.04727 0.00000 0.00000 0.00001 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.001367 0.000015 NO RMS Force 0.000160 0.000010 NO Maximum Displacement 0.004642 0.000060 NO RMS Displacement 0.001039 0.000040 NO Predicted change in Energy=-3.008882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948795 0.694199 0.011540 2 1 0 -2.330404 1.718714 0.016697 3 1 0 -2.330255 0.176466 -0.872608 4 1 0 -2.302547 0.177438 0.907682 5 6 0 0.490620 -0.993871 -0.029706 6 6 0 0.490296 1.576664 1.451624 7 1 0 1.583715 -0.989796 -0.049882 8 1 0 0.152504 -1.521100 0.866380 9 1 0 0.120007 -1.519485 -0.913821 10 1 0 0.151694 1.065992 2.357065 11 1 0 1.583399 1.591856 1.438430 12 1 0 0.119890 2.605235 1.462688 13 6 0 0.438114 1.573658 -1.514103 14 1 0 1.530831 1.588707 -1.539781 15 1 0 0.066987 1.058926 -2.404176 16 1 0 0.066634 2.601722 -1.515077 17 15 0 -0.133197 0.711492 -0.018181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093287 1.780278 0.000000 4 H 1.093277 1.780495 1.780506 0.000000 5 C 2.966821 3.913878 3.168203 3.170559 0.000000 6 C 2.966774 3.167892 3.913836 3.170753 2.966814 7 H 3.913852 4.760334 4.166078 4.169220 1.093289 8 H 3.170766 4.169314 3.474176 2.985635 1.093280 9 H 3.168065 4.166090 2.980224 3.473642 1.093290 10 H 3.170453 3.473352 4.169186 2.985555 3.170896 11 H 3.913847 4.165965 4.760348 4.169274 3.167897 12 H 3.168178 2.980059 4.166022 3.474253 3.913853 13 C 2.966204 3.166872 3.166626 3.914805 2.966209 14 H 3.913379 4.165172 4.165036 4.761989 3.167346 15 H 3.167347 3.470364 2.978456 4.166547 3.167262 16 H 3.167200 2.978560 3.469828 4.166525 3.913359 17 P 1.815924 2.417319 2.417305 2.418371 1.815914 6 7 8 9 10 6 C 0.000000 7 H 3.168091 0.000000 8 H 3.170607 1.780501 0.000000 9 H 3.913896 1.780281 1.780498 0.000000 10 H 1.093279 3.474240 2.985831 4.169459 0.000000 11 H 1.093288 2.979933 3.473499 4.165939 1.780506 12 H 1.093289 4.165921 4.169327 4.760369 1.780503 13 C 2.966188 3.166645 3.914817 3.166870 3.914806 14 H 3.167233 2.978469 4.166569 3.470318 4.166612 15 H 3.913366 3.469931 4.166579 2.978619 4.761999 16 H 3.167262 4.165012 4.761971 4.165178 4.166435 17 P 1.815927 2.417266 2.418376 2.417342 2.418393 11 12 13 14 15 11 H 0.000000 12 H 1.780276 0.000000 13 C 3.166933 3.166497 0.000000 14 H 2.978677 3.469712 1.093122 0.000000 15 H 4.165230 4.164914 1.093121 1.780642 0.000000 16 H 3.470390 2.978243 1.093121 1.780640 1.780651 17 P 2.417324 2.417289 1.818656 2.419455 2.419453 16 17 16 H 0.000000 17 P 2.419421 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 0.957265 -1.424600 -0.594914 2 1 0 1.986877 -1.357229 -0.233471 3 1 0 0.510512 -2.352062 -0.226809 4 1 0 0.963487 -1.441132 -1.688048 5 6 0 -1.708593 -0.122624 -0.604548 6 6 0 0.751932 1.534993 -0.614919 7 1 0 -2.290638 0.731651 -0.248575 8 1 0 -1.719119 -0.130581 -1.697749 9 1 0 -2.167445 -1.044324 -0.236841 10 1 0 0.757463 1.537238 -1.708182 11 1 0 0.180675 2.396732 -0.259463 12 1 0 1.780419 1.615606 -0.252982 13 6 0 -0.000585 0.012251 1.816797 14 1 0 -0.575027 0.867403 2.182377 15 1 0 -0.451955 -0.908940 2.194401 16 1 0 1.024906 0.085825 2.188105 17 15 0 -0.000018 -0.000020 -0.001817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090912 3.3090282 3.3077716 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6686674434 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.005904 -0.002156 -0.011210 Ang= 1.47 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007771 A.U. after 8 cycles NFock= 8 Conv=0.37D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056705 -0.000024924 0.000045533 2 1 -0.000049649 -0.000017302 0.000021105 3 1 -0.000050400 -0.000011891 0.000027222 4 1 -0.000031869 0.000004283 -0.000005416 5 6 -0.000002557 -0.000066877 0.000043449 6 6 -0.000001126 -0.000006095 0.000080531 7 1 0.000003134 -0.000053367 0.000017323 8 1 0.000015814 -0.000024064 -0.000006785 9 1 0.000010490 -0.000048374 0.000023122 10 1 0.000015402 0.000018903 0.000020846 11 1 0.000002001 0.000007581 0.000053797 12 1 0.000008223 0.000003865 0.000054000 13 6 -0.000335998 -0.000503963 0.000880621 14 1 0.000078723 0.000044865 -0.000074240 15 1 0.000009454 0.000018415 -0.000114817 16 1 0.000011302 0.000090780 -0.000073902 17 15 0.000373759 0.000568166 -0.000992389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992389 RMS 0.000228866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748231 RMS 0.000099950 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.59D-06 DEPred=-3.01D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-03 DXNew= 1.1994D+00 1.8932D-02 Trust test= 1.53D+00 RLast= 6.31D-03 DXMaxT set to 7.13D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04604 0.04771 0.04947 0.04947 0.04957 Eigenvalues --- 0.08499 0.08499 0.08514 0.08514 0.08709 Eigenvalues --- 0.08731 0.08731 0.08731 0.08738 0.08738 Eigenvalues --- 0.13855 0.15463 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16369 0.16369 0.16427 0.30007 Eigenvalues --- 0.31904 0.31906 0.31920 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31927 0.33976 0.37230 Eigenvalues --- 0.37230 0.38352 0.45070 0.72204 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.78307219D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58304 -1.82206 0.23902 Iteration 1 RMS(Cart)= 0.00135998 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00020 -0.00020 0.00000 2.06602 R2 2.06601 0.00000 0.00020 -0.00020 0.00000 2.06601 R3 2.06599 0.00000 0.00025 -0.00023 0.00002 2.06601 R4 3.43160 0.00019 -0.00022 0.00071 0.00049 3.43209 R5 2.06602 0.00000 0.00021 -0.00020 0.00000 2.06602 R6 2.06600 0.00000 0.00023 -0.00022 0.00001 2.06601 R7 2.06602 0.00000 0.00021 -0.00022 -0.00001 2.06601 R8 3.43158 0.00019 -0.00021 0.00070 0.00048 3.43206 R9 2.06600 0.00000 0.00026 -0.00023 0.00002 2.06602 R10 2.06602 0.00000 0.00020 -0.00020 -0.00001 2.06601 R11 2.06602 0.00000 0.00021 -0.00021 0.00000 2.06602 R12 3.43160 0.00019 -0.00022 0.00070 0.00048 3.43209 R13 2.06570 0.00008 0.00007 0.00013 0.00020 2.06590 R14 2.06570 0.00008 0.00006 0.00013 0.00020 2.06590 R15 2.06570 0.00008 0.00007 0.00012 0.00019 2.06589 R16 3.43676 -0.00075 -0.00404 -0.00001 -0.00405 3.43272 A1 1.90265 -0.00004 -0.00006 0.00005 0.00000 1.90265 A2 1.90300 -0.00005 -0.00034 0.00002 -0.00031 1.90269 A3 1.91786 0.00006 0.00060 0.00004 0.00064 1.91850 A4 1.90302 -0.00005 -0.00033 0.00001 -0.00032 1.90271 A5 1.91784 0.00006 0.00058 0.00008 0.00066 1.91850 A6 1.91923 0.00002 -0.00047 -0.00021 -0.00068 1.91855 A7 1.90301 -0.00005 -0.00032 0.00003 -0.00029 1.90272 A8 1.90265 -0.00004 -0.00010 0.00006 -0.00003 1.90262 A9 1.91780 0.00006 0.00056 0.00011 0.00067 1.91847 A10 1.90300 -0.00005 -0.00032 0.00008 -0.00024 1.90276 A11 1.91925 0.00001 -0.00054 -0.00023 -0.00077 1.91848 A12 1.91790 0.00006 0.00070 -0.00005 0.00065 1.91855 A13 1.90302 -0.00005 -0.00033 0.00004 -0.00029 1.90273 A14 1.90301 -0.00005 -0.00033 0.00005 -0.00027 1.90274 A15 1.91926 0.00002 -0.00043 -0.00025 -0.00068 1.91858 A16 1.90264 -0.00004 -0.00007 0.00009 0.00002 1.90267 A17 1.91786 0.00006 0.00060 0.00001 0.00061 1.91847 A18 1.91782 0.00006 0.00054 0.00006 0.00060 1.91842 A19 1.90365 -0.00009 -0.00047 -0.00027 -0.00074 1.90290 A20 1.90365 -0.00009 -0.00051 -0.00028 -0.00079 1.90286 A21 1.91758 0.00008 0.00048 0.00026 0.00074 1.91831 A22 1.90367 -0.00009 -0.00048 -0.00028 -0.00076 1.90291 A23 1.91758 0.00008 0.00047 0.00026 0.00074 1.91831 A24 1.91753 0.00009 0.00048 0.00030 0.00078 1.91831 A25 1.91201 -0.00003 -0.00106 -0.00019 -0.00126 1.91075 A26 1.91195 -0.00004 -0.00110 -0.00019 -0.00129 1.91066 A27 1.90928 0.00004 0.00110 0.00022 0.00132 1.91060 A28 1.91200 -0.00004 -0.00107 -0.00024 -0.00131 1.91068 A29 1.90929 0.00004 0.00109 0.00021 0.00130 1.91059 A30 1.90926 0.00003 0.00105 0.00021 0.00126 1.91052 D1 -3.13977 -0.00005 -0.00162 -0.00033 -0.00195 3.14147 D2 1.04570 0.00003 0.00103 0.00020 0.00123 1.04693 D3 -1.04700 -0.00001 -0.00026 -0.00007 -0.00032 -1.04732 D4 -1.04625 -0.00003 -0.00095 -0.00019 -0.00114 -1.04739 D5 3.13922 0.00006 0.00170 0.00035 0.00204 3.14126 D6 1.04652 0.00001 0.00041 0.00008 0.00049 1.04701 D7 1.04859 -0.00004 -0.00129 -0.00025 -0.00154 1.04705 D8 -1.04913 0.00004 0.00136 0.00028 0.00164 -1.04749 D9 3.14136 0.00000 0.00007 0.00001 0.00008 3.14144 D10 3.13938 0.00006 0.00170 0.00028 0.00198 3.14136 D11 -1.04612 -0.00003 -0.00096 -0.00023 -0.00119 -1.04731 D12 1.04662 0.00001 0.00034 0.00001 0.00034 1.04696 D13 -1.04900 0.00004 0.00132 0.00024 0.00157 -1.04744 D14 1.04869 -0.00004 -0.00134 -0.00027 -0.00160 1.04709 D15 3.14142 0.00000 -0.00004 -0.00003 -0.00007 3.14135 D16 1.04586 0.00003 0.00103 0.00017 0.00119 1.04705 D17 -3.13963 -0.00005 -0.00164 -0.00034 -0.00198 3.14157 D18 -1.04690 -0.00001 -0.00034 -0.00011 -0.00045 -1.04735 D19 1.04846 -0.00004 -0.00134 -0.00024 -0.00157 1.04688 D20 -1.04927 0.00004 0.00130 0.00027 0.00157 -1.04770 D21 3.14116 0.00000 -0.00002 0.00004 0.00001 3.14118 D22 -3.13987 -0.00005 -0.00163 -0.00034 -0.00197 3.14134 D23 1.04559 0.00003 0.00101 0.00017 0.00117 1.04677 D24 -1.04716 -0.00001 -0.00032 -0.00007 -0.00038 -1.04754 D25 -1.04637 -0.00003 -0.00101 -0.00019 -0.00119 -1.04756 D26 3.13909 0.00005 0.00164 0.00032 0.00196 3.14105 D27 1.04634 0.00001 0.00031 0.00009 0.00040 1.04674 D28 3.14146 0.00000 -0.00004 0.00000 -0.00004 3.14143 D29 -1.04729 0.00000 0.00000 0.00002 0.00002 -1.04727 D30 1.04712 0.00000 0.00000 -0.00002 -0.00003 1.04709 D31 -1.04731 0.00000 -0.00002 -0.00001 -0.00003 -1.04735 D32 1.04712 0.00000 0.00002 0.00000 0.00002 1.04714 D33 3.14153 0.00000 0.00002 -0.00004 -0.00002 3.14151 D34 1.04709 0.00000 -0.00001 0.00000 -0.00002 1.04707 D35 3.14152 0.00000 0.00002 0.00002 0.00004 3.14156 D36 -1.04726 0.00000 0.00002 -0.00003 -0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.000748 0.000015 NO RMS Force 0.000100 0.000010 NO Maximum Displacement 0.004882 0.000060 NO RMS Displacement 0.001361 0.000040 NO Predicted change in Energy=-2.319625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948255 0.694192 0.011557 2 1 0 -2.331160 1.718217 0.017523 3 1 0 -2.331051 0.175927 -0.871700 4 1 0 -2.299964 0.177127 0.908339 5 6 0 0.490431 -0.993350 -0.029686 6 6 0 0.490086 1.576353 1.451164 7 1 0 1.583547 -0.990693 -0.049051 8 1 0 0.151276 -1.518716 0.867105 9 1 0 0.119853 -1.520390 -0.912961 10 1 0 0.150465 1.064215 2.355409 11 1 0 1.583205 1.591516 1.439556 12 1 0 0.119693 2.604910 1.463824 13 6 0 0.438225 1.573830 -1.514349 14 1 0 1.531025 1.589294 -1.540698 15 1 0 0.067456 1.059612 -2.404996 16 1 0 0.067106 2.602132 -1.516044 17 15 0 -0.132445 0.712642 -0.020221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093286 1.780274 0.000000 4 H 1.093286 1.780305 1.780311 0.000000 5 C 2.965921 3.913592 3.168115 3.167999 0.000000 6 C 2.965836 3.167788 3.913528 3.168102 2.965854 7 H 3.913584 4.761046 4.166753 4.166781 1.093291 8 H 3.168115 4.166775 3.472348 2.980967 1.093284 9 H 3.167993 4.166755 2.980960 3.471918 1.093285 10 H 3.167835 3.471583 4.166678 2.980862 3.168254 11 H 3.913512 4.166591 4.761007 4.166736 3.167706 12 H 3.168017 2.980720 4.166626 3.472381 3.913502 13 C 2.966047 3.168118 3.167967 3.913806 2.966035 14 H 3.913578 4.166671 4.166629 4.761142 3.167972 15 H 3.168020 3.472135 2.980726 4.166731 3.167910 16 H 3.167883 2.980741 3.471715 4.166690 3.913560 17 P 1.816181 2.418048 2.418046 2.418086 1.816170 6 7 8 9 10 6 C 0.000000 7 H 3.167969 0.000000 8 H 3.167865 1.780323 0.000000 9 H 3.913563 1.780258 1.780344 0.000000 10 H 1.093291 3.472435 2.981038 4.166937 0.000000 11 H 1.093285 2.980563 3.471551 4.166496 1.780330 12 H 1.093289 4.166536 4.166697 4.761009 1.780340 13 C 2.965968 3.167908 3.913758 3.168158 3.913762 14 H 3.167800 2.980621 4.166647 3.472117 4.166689 15 H 3.913516 3.471708 4.166706 2.980826 4.761130 16 H 3.167879 4.166540 4.761079 4.166735 4.166567 17 P 1.816182 2.418018 2.418017 2.418072 2.418110 11 12 13 14 15 11 H 0.000000 12 H 1.780287 0.000000 13 C 3.168098 3.167665 0.000000 14 H 2.980711 3.471381 1.093227 0.000000 15 H 4.166652 4.166346 1.093225 1.780340 0.000000 16 H 3.472099 2.980333 1.093223 1.780310 1.780338 17 P 2.418020 2.417983 1.816515 2.418161 2.418160 16 17 16 H 0.000000 17 P 2.418156 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 -1.089483 -1.193267 0.829358 2 1 0 -0.849186 -2.207957 0.500811 3 1 0 -0.956532 -1.128755 1.912610 4 1 0 -2.133039 -0.977464 0.585038 5 6 0 -0.409529 1.680498 0.553992 6 6 0 -0.230272 -0.117788 -1.797672 7 1 0 0.242569 2.405120 0.059041 8 1 0 -1.449557 1.910824 0.307902 9 1 0 -0.273445 1.759660 1.635883 10 1 0 -1.269535 0.102959 -2.055527 11 1 0 0.422332 0.598125 -2.304475 12 1 0 0.014902 -1.127014 -2.139190 13 6 0 1.729486 -0.369495 0.414330 14 1 0 2.391940 0.344894 -0.081604 15 1 0 1.876266 -0.300522 1.495459 16 1 0 1.983759 -1.380074 0.083859 17 15 0 -0.000112 0.000035 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096304 3.3095286 3.3094089 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6983593309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.594556 0.296159 -0.543335 0.513400 Ang= 107.04 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013589 A.U. after 8 cycles NFock= 8 Conv=0.50D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036593 -0.000001679 -0.000004384 2 1 -0.000014256 -0.000005911 0.000003405 3 1 -0.000017321 -0.000002429 0.000005900 4 1 -0.000016776 0.000000804 0.000001856 5 6 0.000016987 -0.000036285 -0.000001745 6 6 0.000010197 0.000013752 0.000025702 7 1 0.000000726 -0.000014686 0.000005508 8 1 0.000007856 -0.000017821 -0.000004349 9 1 0.000001409 -0.000025112 0.000008182 10 1 0.000008863 0.000012643 0.000008508 11 1 0.000003493 0.000009959 0.000017580 12 1 0.000005796 0.000002894 0.000022147 13 6 -0.000048892 -0.000080431 0.000133382 14 1 0.000034846 0.000016897 -0.000031702 15 1 0.000003683 0.000005430 -0.000045824 16 1 -0.000000123 0.000043577 -0.000034530 17 15 0.000040102 0.000078399 -0.000109635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133382 RMS 0.000034746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097421 RMS 0.000023275 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.82D-06 DEPred=-2.32D-06 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-03 DXNew= 1.1994D+00 2.7345D-02 Trust test= 2.51D+00 RLast= 9.11D-03 DXMaxT set to 7.13D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04340 0.04605 0.04947 0.04947 0.04954 Eigenvalues --- 0.08487 0.08488 0.08509 0.08509 0.08696 Eigenvalues --- 0.08732 0.08733 0.08733 0.08733 0.08733 Eigenvalues --- 0.12010 0.15321 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16230 0.16370 0.16370 0.31684 Eigenvalues --- 0.31905 0.31907 0.31925 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31946 0.34706 0.37229 Eigenvalues --- 0.37230 0.38487 0.38811 0.72204 0.72213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.78999370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44072 -0.96525 0.56972 -0.04519 Iteration 1 RMS(Cart)= 0.00027378 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 -0.00004 0.00004 0.00000 2.06601 R2 2.06601 0.00000 -0.00004 0.00005 0.00001 2.06602 R3 2.06601 0.00001 -0.00005 0.00008 0.00003 2.06604 R4 3.43209 0.00009 0.00023 0.00010 0.00033 3.43242 R5 2.06602 0.00000 -0.00004 0.00004 0.00000 2.06602 R6 2.06601 0.00000 -0.00005 0.00006 0.00001 2.06602 R7 2.06601 0.00001 -0.00005 0.00007 0.00002 2.06603 R8 3.43206 0.00010 0.00023 0.00013 0.00036 3.43242 R9 2.06602 0.00000 -0.00005 0.00005 -0.00001 2.06602 R10 2.06601 0.00000 -0.00004 0.00005 0.00001 2.06602 R11 2.06602 0.00000 -0.00004 0.00004 0.00000 2.06602 R12 3.43209 0.00009 0.00023 0.00011 0.00034 3.43242 R13 2.06590 0.00004 0.00013 -0.00002 0.00011 2.06601 R14 2.06590 0.00003 0.00013 -0.00003 0.00010 2.06600 R15 2.06589 0.00004 0.00013 0.00001 0.00013 2.06602 R16 3.43272 -0.00003 -0.00034 0.00003 -0.00031 3.43240 A1 1.90265 -0.00002 -0.00007 0.00002 -0.00005 1.90260 A2 1.90269 -0.00002 -0.00014 0.00003 -0.00010 1.90259 A3 1.91850 0.00001 0.00016 -0.00004 0.00011 1.91862 A4 1.90271 -0.00002 -0.00014 0.00004 -0.00010 1.90261 A5 1.91850 0.00002 0.00017 -0.00001 0.00016 1.91867 A6 1.91855 0.00002 0.00002 -0.00005 -0.00003 1.91852 A7 1.90272 -0.00002 -0.00013 0.00002 -0.00012 1.90261 A8 1.90262 -0.00002 -0.00007 0.00003 -0.00004 1.90258 A9 1.91847 0.00001 0.00018 -0.00007 0.00011 1.91859 A10 1.90276 -0.00003 -0.00011 -0.00007 -0.00018 1.90258 A11 1.91848 0.00002 0.00000 -0.00001 -0.00001 1.91846 A12 1.91855 0.00003 0.00013 0.00010 0.00023 1.91878 A13 1.90273 -0.00002 -0.00013 0.00001 -0.00012 1.90261 A14 1.90274 -0.00002 -0.00012 -0.00002 -0.00014 1.90260 A15 1.91858 0.00001 0.00000 -0.00005 -0.00005 1.91853 A16 1.90267 -0.00002 -0.00006 -0.00003 -0.00009 1.90258 A17 1.91847 0.00002 0.00014 0.00004 0.00018 1.91865 A18 1.91842 0.00003 0.00016 0.00005 0.00021 1.91863 A19 1.90290 -0.00003 -0.00029 0.00001 -0.00028 1.90262 A20 1.90286 -0.00004 -0.00030 0.00003 -0.00028 1.90259 A21 1.91831 0.00004 0.00029 -0.00001 0.00028 1.91859 A22 1.90291 -0.00004 -0.00030 0.00000 -0.00030 1.90261 A23 1.91831 0.00003 0.00029 -0.00005 0.00024 1.91855 A24 1.91831 0.00004 0.00031 0.00002 0.00032 1.91864 A25 1.91075 0.00000 -0.00016 -0.00002 -0.00018 1.91057 A26 1.91066 0.00000 -0.00016 0.00002 -0.00014 1.91051 A27 1.91060 0.00000 0.00017 -0.00002 0.00016 1.91075 A28 1.91068 0.00000 -0.00018 0.00000 -0.00018 1.91050 A29 1.91059 0.00000 0.00017 0.00000 0.00016 1.91076 A30 1.91052 0.00000 0.00016 0.00002 0.00018 1.91070 D1 3.14147 -0.00001 -0.00026 0.00001 -0.00025 3.14122 D2 1.04693 0.00000 0.00016 0.00001 0.00017 1.04710 D3 -1.04732 0.00000 -0.00005 -0.00001 -0.00006 -1.04738 D4 -1.04739 0.00000 -0.00014 0.00001 -0.00013 -1.04752 D5 3.14126 0.00001 0.00028 0.00001 0.00028 3.14154 D6 1.04701 0.00000 0.00007 -0.00001 0.00006 1.04706 D7 1.04705 0.00000 -0.00020 0.00003 -0.00017 1.04688 D8 -1.04749 0.00001 0.00022 0.00002 0.00024 -1.04725 D9 3.14144 0.00000 0.00001 0.00000 0.00001 3.14146 D10 3.14136 0.00001 0.00025 0.00001 0.00025 -3.14157 D11 -1.04731 0.00000 -0.00016 0.00002 -0.00014 -1.04744 D12 1.04696 0.00000 0.00003 0.00004 0.00007 1.04703 D13 -1.04744 0.00000 0.00020 -0.00003 0.00017 -1.04726 D14 1.04709 0.00000 -0.00021 -0.00001 -0.00022 1.04686 D15 3.14135 0.00000 -0.00002 0.00001 -0.00001 3.14134 D16 1.04705 0.00000 0.00014 -0.00005 0.00009 1.04714 D17 3.14157 -0.00001 -0.00027 -0.00004 -0.00031 3.14127 D18 -1.04735 0.00000 -0.00008 -0.00002 -0.00010 -1.04744 D19 1.04688 0.00000 -0.00020 0.00002 -0.00018 1.04670 D20 -1.04770 0.00001 0.00021 0.00003 0.00023 -1.04746 D21 3.14118 0.00000 0.00002 0.00002 0.00003 3.14121 D22 3.14134 -0.00001 -0.00027 0.00002 -0.00025 3.14110 D23 1.04677 0.00000 0.00014 0.00003 0.00017 1.04694 D24 -1.04754 0.00000 -0.00005 0.00002 -0.00003 -1.04758 D25 -1.04756 0.00000 -0.00015 0.00004 -0.00011 -1.04767 D26 3.14105 0.00001 0.00026 0.00005 0.00031 3.14136 D27 1.04674 0.00000 0.00007 0.00004 0.00011 1.04685 D28 3.14143 0.00000 0.00000 0.00002 0.00002 3.14145 D29 -1.04727 0.00000 0.00001 -0.00001 0.00000 -1.04727 D30 1.04709 0.00000 -0.00001 0.00000 -0.00001 1.04708 D31 -1.04735 0.00000 -0.00001 0.00000 0.00000 -1.04735 D32 1.04714 0.00000 0.00000 -0.00003 -0.00003 1.04712 D33 3.14151 0.00000 -0.00002 -0.00002 -0.00003 3.14147 D34 1.04707 0.00000 0.00000 -0.00001 -0.00002 1.04705 D35 3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14152 D36 -1.04726 0.00000 -0.00001 -0.00004 -0.00005 -1.04731 Item Value Threshold Converged? Maximum Force 0.000097 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000864 0.000060 NO RMS Displacement 0.000274 0.000040 NO Predicted change in Energy=-9.475990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948333 0.694187 0.011548 2 1 0 -2.331448 1.718132 0.017619 3 1 0 -2.331365 0.175857 -0.871574 4 1 0 -2.299847 0.177099 0.908410 5 6 0 0.490442 -0.993418 -0.029677 6 6 0 0.490115 1.576373 1.451244 7 1 0 1.583560 -0.990980 -0.048922 8 1 0 0.151204 -1.518617 0.867185 9 1 0 0.119896 -1.520788 -0.912782 10 1 0 0.150405 1.064051 2.355347 11 1 0 1.583242 1.591592 1.439925 12 1 0 0.119759 2.604939 1.464281 13 6 0 0.438257 1.573910 -1.514469 14 1 0 1.531109 1.589524 -1.541093 15 1 0 0.067602 1.059826 -2.405306 16 1 0 0.067248 2.602325 -1.516494 17 15 0 -0.132354 0.712806 -0.020471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093290 1.780246 0.000000 4 H 1.093299 1.780250 1.780263 0.000000 5 C 2.966030 3.913796 3.168373 3.167938 0.000000 6 C 2.965975 3.168058 3.913780 3.168047 2.965966 7 H 3.913785 4.761407 4.167122 4.166742 1.093290 8 H 3.168071 4.166757 3.472416 2.980739 1.093288 9 H 3.168292 4.167174 2.981440 3.471991 1.093297 10 H 3.167790 3.471655 4.166664 2.980611 3.168145 11 H 3.913773 4.166985 4.761458 4.166735 3.167999 12 H 3.168345 2.981220 4.167093 3.472447 3.913756 13 C 2.966219 3.168495 3.168387 3.913903 2.966227 14 H 3.913929 4.167189 4.167183 4.761432 3.168431 15 H 3.168418 3.472661 2.981406 4.167102 3.168315 16 H 3.168355 2.981450 3.472321 4.167135 3.913960 17 P 1.816357 2.418293 2.418333 2.418228 1.816359 6 7 8 9 10 6 C 0.000000 7 H 3.168189 0.000000 8 H 3.167799 1.780252 0.000000 9 H 3.913833 1.780243 1.780244 0.000000 10 H 1.093288 3.472404 2.980738 4.166892 0.000000 11 H 1.093292 2.980997 3.471623 4.166956 1.780258 12 H 1.093289 4.166908 4.166680 4.761518 1.780245 13 C 2.966168 3.168312 3.913873 3.168681 3.913859 14 H 3.168268 2.981329 4.167071 3.472800 4.167098 15 H 3.913863 3.472244 4.167081 2.981600 4.761375 16 H 3.168416 4.167110 4.761422 4.167410 4.167056 17 P 1.816360 2.418275 2.418178 2.418427 2.418230 11 12 13 14 15 11 H 0.000000 12 H 1.780238 0.000000 13 C 3.168556 3.168188 0.000000 14 H 2.981474 3.472067 1.093288 0.000000 15 H 4.167222 4.166989 1.093278 1.780252 0.000000 16 H 3.472784 2.981238 1.093293 1.780241 1.780250 17 P 2.418325 2.418309 1.816350 2.418271 2.418232 16 17 16 H 0.000000 17 P 2.418307 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632650 -1.530835 0.745232 2 1 0 -0.214831 -2.398019 0.226873 3 1 0 -0.349893 -1.576302 1.800345 4 1 0 -1.722751 -1.560343 0.667057 5 6 0 -0.701957 1.431773 0.869685 6 6 0 -0.476444 0.062443 -1.751580 7 1 0 -0.325794 2.357892 0.426868 8 1 0 -1.792364 1.416973 0.791754 9 1 0 -0.419947 1.401684 1.925556 10 1 0 -1.565735 0.040384 -1.842338 11 1 0 -0.099591 0.981758 -2.207791 12 1 0 -0.057364 -0.796404 -2.282650 13 6 0 1.810944 0.036617 0.136631 14 1 0 2.199817 0.955577 -0.310102 15 1 0 2.106050 -0.000555 1.188671 16 1 0 2.241439 -0.822618 -0.384597 17 15 0 0.000107 -0.000001 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093292 3.3090391 3.3089527 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6835221370 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986832 -0.074967 -0.070359 -0.124867 Ang= -18.62 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009132 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009514 0.000001212 -0.000000369 2 1 -0.000001940 0.000001725 -0.000000511 3 1 0.000001399 -0.000001597 -0.000001367 4 1 -0.000000312 0.000002479 -0.000000931 5 6 0.000007363 -0.000008220 -0.000007035 6 6 0.000008612 0.000005797 0.000010546 7 1 0.000002564 -0.000001387 0.000002101 8 1 0.000002853 -0.000006437 0.000004918 9 1 -0.000001970 0.000010964 -0.000000935 10 1 -0.000002604 -0.000001946 -0.000000793 11 1 -0.000000677 -0.000001372 0.000000476 12 1 -0.000003164 0.000002638 0.000002822 13 6 -0.000001067 0.000003905 0.000006402 14 1 0.000003691 -0.000000147 -0.000000421 15 1 0.000000426 -0.000002177 -0.000009868 16 1 -0.000002098 -0.000002738 0.000004683 17 15 -0.000003562 -0.000002698 -0.000009717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010964 RMS 0.000004591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015939 RMS 0.000003952 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= 4.46D-06 DEPred=-9.48D-08 R=-4.70D+01 Trust test=-4.70D+01 RLast= 1.52D-03 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04379 0.04611 0.04946 0.04948 0.04979 Eigenvalues --- 0.08484 0.08487 0.08505 0.08507 0.08664 Eigenvalues --- 0.08729 0.08732 0.08732 0.08733 0.08742 Eigenvalues --- 0.12628 0.15167 0.15892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16061 0.16275 0.16368 0.16623 0.25422 Eigenvalues --- 0.31889 0.31911 0.31915 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31993 0.35094 0.35940 Eigenvalues --- 0.37230 0.37334 0.37956 0.72195 0.72227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88310 0.20471 -0.21717 0.14443 -0.01508 Iteration 1 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 -0.00001 0.00002 0.00001 2.06602 R2 2.06602 0.00000 -0.00001 0.00002 0.00000 2.06602 R3 2.06604 0.00000 -0.00002 0.00001 0.00000 2.06603 R4 3.43242 0.00001 0.00002 0.00003 0.00004 3.43246 R5 2.06602 0.00000 -0.00001 0.00002 0.00000 2.06602 R6 2.06602 0.00001 -0.00002 0.00003 0.00002 2.06603 R7 2.06603 0.00000 -0.00002 0.00001 -0.00001 2.06602 R8 3.43242 0.00001 0.00001 0.00003 0.00004 3.43246 R9 2.06602 0.00000 -0.00002 0.00001 0.00000 2.06601 R10 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R11 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R12 3.43242 0.00001 0.00001 0.00003 0.00005 3.43247 R13 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R14 2.06600 0.00001 0.00001 0.00002 0.00003 2.06602 R15 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R16 3.43240 0.00000 0.00002 -0.00001 0.00002 3.43242 A1 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A2 1.90259 0.00000 0.00000 0.00000 -0.00001 1.90258 A3 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A4 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A5 1.91867 0.00000 0.00000 -0.00001 -0.00001 1.91865 A6 1.91852 0.00000 0.00000 0.00000 0.00000 1.91852 A7 1.90261 -0.00001 0.00000 -0.00002 -0.00002 1.90258 A8 1.90258 0.00000 0.00000 0.00003 0.00002 1.90260 A9 1.91859 0.00000 0.00001 0.00001 0.00002 1.91860 A10 1.90258 0.00000 0.00001 0.00001 0.00002 1.90261 A11 1.91846 0.00001 0.00000 0.00005 0.00005 1.91851 A12 1.91878 -0.00002 -0.00002 -0.00007 -0.00009 1.91869 A13 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A14 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90259 A15 1.91853 0.00000 0.00000 -0.00003 -0.00003 1.91850 A16 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A17 1.91865 0.00000 -0.00001 0.00001 0.00000 1.91865 A18 1.91863 0.00000 -0.00001 0.00002 0.00001 1.91865 A19 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A20 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A21 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A22 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A23 1.91855 0.00001 0.00001 0.00002 0.00004 1.91859 A24 1.91864 -0.00001 0.00001 -0.00005 -0.00004 1.91860 A25 1.91057 0.00001 0.00000 0.00003 0.00003 1.91060 A26 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91051 A27 1.91075 0.00000 0.00000 -0.00002 -0.00001 1.91074 A28 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A29 1.91076 0.00000 0.00000 -0.00002 -0.00002 1.91074 A30 1.91070 0.00000 0.00000 0.00001 0.00001 1.91071 D1 3.14122 0.00000 0.00000 0.00003 0.00003 3.14125 D2 1.04710 0.00000 0.00000 0.00001 0.00001 1.04711 D3 -1.04738 0.00000 0.00000 0.00001 0.00001 -1.04737 D4 -1.04752 0.00000 0.00000 0.00003 0.00003 -1.04749 D5 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D6 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D7 1.04688 0.00000 0.00000 0.00003 0.00003 1.04691 D8 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D9 3.14146 0.00000 0.00000 0.00002 0.00001 3.14147 D10 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D11 -1.04744 0.00000 0.00000 0.00000 -0.00001 -1.04745 D12 1.04703 0.00000 -0.00001 0.00000 -0.00001 1.04703 D13 -1.04726 0.00000 0.00000 -0.00001 0.00000 -1.04727 D14 1.04686 0.00000 0.00000 0.00001 0.00001 1.04687 D15 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D16 1.04714 0.00000 0.00000 -0.00001 0.00000 1.04714 D17 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D18 -1.04744 0.00000 0.00000 0.00001 0.00001 -1.04743 D19 1.04670 0.00000 0.00000 0.00002 0.00002 1.04672 D20 -1.04746 0.00000 0.00000 -0.00002 -0.00002 -1.04748 D21 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D22 3.14110 0.00000 0.00000 0.00001 0.00001 3.14111 D23 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04691 D24 -1.04758 0.00000 0.00000 0.00000 0.00000 -1.04758 D25 -1.04767 0.00000 0.00000 0.00003 0.00003 -1.04764 D26 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D27 1.04685 0.00000 0.00000 0.00002 0.00002 1.04686 D28 3.14145 0.00000 0.00000 -0.00001 -0.00002 3.14143 D29 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D30 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04708 D31 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D32 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D33 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D34 1.04705 0.00000 0.00000 -0.00001 -0.00001 1.04704 D35 3.14152 0.00000 0.00001 0.00000 0.00000 3.14152 D36 -1.04731 0.00000 0.00000 -0.00001 0.00000 -1.04732 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-3.291781D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948359 0.694208 0.011550 2 1 0 -2.331464 1.718160 0.017597 3 1 0 -2.331383 0.175861 -0.871566 4 1 0 -2.299885 0.177151 0.908421 5 6 0 0.490474 -0.993435 -0.029676 6 6 0 0.490116 1.576388 1.451270 7 1 0 1.583594 -0.990997 -0.048933 8 1 0 0.151266 -1.518691 0.867177 9 1 0 0.119894 -1.520726 -0.912806 10 1 0 0.150391 1.064051 2.355358 11 1 0 1.583243 1.591603 1.439956 12 1 0 0.119755 2.604956 1.464321 13 6 0 0.438255 1.573885 -1.514484 14 1 0 1.531112 1.589510 -1.541115 15 1 0 0.067613 1.059806 -2.405346 16 1 0 0.067224 2.602291 -1.516488 17 15 0 -0.132357 0.712799 -0.020463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093291 1.780252 0.000000 4 H 1.093297 1.780246 1.780267 0.000000 5 C 2.966100 3.913862 3.168424 3.168028 0.000000 6 C 2.966007 3.168096 3.913809 3.168068 2.966006 7 H 3.913856 4.761474 4.167173 4.166834 1.093292 8 H 3.168193 4.166886 3.472504 2.980893 1.093298 9 H 3.168286 4.167156 2.981421 3.472029 1.093291 10 H 3.167802 3.471683 4.166668 2.980615 3.168168 11 H 3.913805 4.167019 4.761487 4.166759 3.168025 12 H 3.168375 2.981256 4.167127 3.472451 3.913807 13 C 2.966232 3.168505 3.168392 3.913917 2.966229 14 H 3.913956 4.167208 4.167201 4.761462 3.168435 15 H 3.168468 3.472701 2.981446 4.167155 3.168347 16 H 3.168321 2.981410 3.472291 4.167097 3.913949 17 P 1.816380 2.418320 2.418346 2.418248 1.816381 6 7 8 9 10 6 C 0.000000 7 H 3.168244 0.000000 8 H 3.167885 1.780248 0.000000 9 H 3.913826 1.780255 1.780260 0.000000 10 H 1.093287 3.472450 2.980811 4.166881 0.000000 11 H 1.093291 2.981042 3.471680 4.166949 1.780263 12 H 1.093294 4.166971 4.166779 4.761511 1.780246 13 C 2.966208 3.168322 3.913911 3.168594 3.913882 14 H 3.168314 2.981338 4.167104 3.472733 4.167133 15 H 3.913930 3.472272 4.167139 2.981536 4.761425 16 H 3.168423 4.167111 4.761451 4.167311 4.167048 17 P 1.816385 2.418310 2.418242 2.418376 2.418232 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168600 3.168254 0.000000 14 H 2.981527 3.472133 1.093293 0.000000 15 H 4.167288 4.167077 1.093292 1.780255 0.000000 16 H 3.472804 2.981273 1.093292 1.780253 1.780261 17 P 2.418347 2.418347 1.816360 2.418291 2.418278 16 17 16 H 0.000000 17 P 2.418285 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 -0.605813 -1.469628 0.878833 2 1 0 -0.264717 -2.375146 0.369938 3 1 0 -0.226889 -1.473237 1.904352 4 1 0 -1.698832 -1.464975 0.903020 5 6 0 -0.573878 1.496204 0.855101 6 6 0 -0.636475 -0.006759 -1.701141 7 1 0 -0.213152 2.385898 0.332024 8 1 0 -1.666745 1.515647 0.878844 9 1 0 -0.195105 1.507920 1.880615 10 1 0 -1.729645 0.004711 -1.689882 11 1 0 -0.276541 0.875464 -2.237253 12 1 0 -0.295104 -0.904631 -2.223236 13 6 0 1.816059 -0.019815 -0.032820 14 1 0 2.188852 0.862094 -0.560601 15 1 0 2.207271 -0.015731 0.988074 16 1 0 2.169685 -0.917997 -0.546147 17 15 0 0.000104 -0.000002 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092343 3.3090103 3.3088791 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811862504 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998465 0.025251 -0.046537 0.016260 Ang= 6.35 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010814 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001943 -0.000000573 -0.000003440 2 1 -0.000000875 0.000001227 -0.000001360 3 1 -0.000000689 0.000000941 0.000000540 4 1 -0.000001417 0.000000220 -0.000006319 5 6 -0.000000427 0.000001690 0.000000168 6 6 0.000000726 0.000006297 -0.000017304 7 1 0.000000804 -0.000001615 -0.000001983 8 1 0.000001087 -0.000000304 -0.000007773 9 1 0.000000241 0.000001487 -0.000000532 10 1 0.000004641 0.000003116 0.000009852 11 1 -0.000000529 -0.000003373 -0.000001769 12 1 -0.000001814 -0.000002466 -0.000002268 13 6 -0.000000199 -0.000000949 -0.000006842 14 1 -0.000001016 -0.000000218 -0.000002013 15 1 -0.000000965 0.000000015 0.000000609 16 1 0.000000857 -0.000000037 -0.000003088 17 15 -0.000002368 -0.000005459 0.000043522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043522 RMS 0.000007180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014987 RMS 0.000004261 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.68D-06 DEPred=-3.29D-09 R= 5.11D+02 TightC=F SS= 1.41D+00 RLast= 1.82D-04 DXNew= 5.9970D-01 5.4563D-04 Trust test= 5.11D+02 RLast= 1.82D-04 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02246 0.04619 0.04940 0.04947 0.05214 Eigenvalues --- 0.07942 0.08487 0.08503 0.08507 0.08673 Eigenvalues --- 0.08698 0.08729 0.08732 0.08733 0.08961 Eigenvalues --- 0.11963 0.13946 0.15405 0.15929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16029 0.16312 0.16368 0.22946 0.27833 Eigenvalues --- 0.31673 0.31913 0.31915 0.31925 0.31926 Eigenvalues --- 0.31927 0.31927 0.34066 0.35115 0.37001 Eigenvalues --- 0.37230 0.37886 0.57471 0.72184 0.76959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85839 0.02904 0.13947 -0.11210 0.08520 Iteration 1 RMS(Cart)= 0.00012019 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 -0.00001 -0.00001 -0.00001 -0.00002 2.06601 R4 3.43246 0.00000 -0.00004 0.00005 0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06603 -0.00001 -0.00001 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R8 3.43246 0.00000 -0.00004 0.00005 0.00001 3.43247 R9 2.06601 0.00001 0.00000 0.00002 0.00001 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06603 0.00000 0.00000 0.00001 0.00001 2.06603 R12 3.43247 -0.00001 -0.00004 0.00005 0.00001 3.43248 R13 2.06602 0.00000 0.00001 0.00000 0.00001 2.06604 R14 2.06602 0.00000 0.00001 0.00001 0.00002 2.06605 R15 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R16 3.43242 0.00001 0.00018 -0.00004 0.00014 3.43256 A1 1.90260 0.00000 -0.00003 0.00001 -0.00002 1.90258 A2 1.90258 0.00000 -0.00002 0.00001 -0.00001 1.90257 A3 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A4 1.90262 0.00000 -0.00002 0.00001 -0.00002 1.90260 A5 1.91865 0.00000 0.00000 -0.00002 -0.00003 1.91863 A6 1.91852 0.00001 0.00007 0.00000 0.00007 1.91859 A7 1.90258 0.00000 -0.00002 -0.00001 -0.00003 1.90256 A8 1.90260 0.00000 -0.00003 0.00003 0.00000 1.90260 A9 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A10 1.90261 0.00000 -0.00001 0.00002 0.00000 1.90261 A11 1.91851 0.00001 0.00006 0.00006 0.00012 1.91863 A12 1.91869 0.00000 -0.00001 -0.00011 -0.00012 1.91858 A13 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A14 1.90259 0.00000 -0.00001 -0.00001 -0.00003 1.90257 A15 1.91850 0.00001 0.00007 0.00002 0.00009 1.91860 A16 1.90259 0.00000 -0.00002 0.00003 0.00001 1.90260 A17 1.91865 -0.00001 -0.00001 -0.00003 -0.00004 1.91861 A18 1.91865 -0.00001 -0.00001 -0.00001 -0.00002 1.91863 A19 1.90260 0.00000 -0.00001 -0.00001 -0.00002 1.90258 A20 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A21 1.91860 0.00000 0.00001 0.00001 0.00001 1.91862 A22 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90261 A23 1.91859 0.00000 0.00001 0.00001 0.00002 1.91861 A24 1.91860 0.00000 0.00001 -0.00003 -0.00002 1.91858 A25 1.91060 0.00000 0.00005 0.00002 0.00008 1.91068 A26 1.91051 0.00001 0.00006 0.00003 0.00009 1.91060 A27 1.91074 0.00000 -0.00006 -0.00005 -0.00010 1.91064 A28 1.91050 0.00001 0.00006 0.00004 0.00010 1.91060 A29 1.91074 -0.00001 -0.00006 -0.00006 -0.00011 1.91062 A30 1.91071 0.00000 -0.00006 0.00001 -0.00005 1.91066 D1 3.14125 0.00001 0.00008 0.00007 0.00016 3.14140 D2 1.04711 0.00000 -0.00006 -0.00001 -0.00007 1.04704 D3 -1.04737 0.00000 0.00001 -0.00001 0.00000 -1.04737 D4 -1.04749 0.00001 0.00005 0.00007 0.00011 -1.04738 D5 3.14155 -0.00001 -0.00009 -0.00002 -0.00011 3.14144 D6 1.04707 0.00000 -0.00002 -0.00002 -0.00004 1.04703 D7 1.04691 0.00001 0.00006 0.00006 0.00012 1.04703 D8 -1.04723 -0.00001 -0.00008 -0.00002 -0.00010 -1.04733 D9 3.14147 0.00000 -0.00001 -0.00003 -0.00003 3.14144 D10 -3.14159 -0.00001 -0.00009 -0.00006 -0.00015 3.14144 D11 -1.04745 0.00000 0.00005 0.00002 0.00007 -1.04738 D12 1.04703 0.00000 -0.00002 0.00002 0.00000 1.04702 D13 -1.04727 0.00000 -0.00007 -0.00003 -0.00010 -1.04736 D14 1.04687 0.00001 0.00007 0.00005 0.00013 1.04700 D15 3.14135 0.00000 0.00000 0.00005 0.00005 3.14140 D16 1.04714 -0.00001 -0.00005 -0.00004 -0.00009 1.04705 D17 3.14128 0.00001 0.00009 0.00004 0.00013 3.14141 D18 -1.04743 0.00000 0.00002 0.00004 0.00006 -1.04738 D19 1.04672 0.00000 0.00007 0.00005 0.00011 1.04683 D20 -1.04748 0.00000 -0.00007 -0.00003 -0.00010 -1.04758 D21 3.14121 0.00000 0.00000 0.00001 0.00001 3.14123 D22 3.14111 0.00000 0.00008 0.00004 0.00012 3.14123 D23 1.04691 0.00000 -0.00006 -0.00004 -0.00009 1.04682 D24 -1.04758 0.00000 0.00001 0.00000 0.00002 -1.04756 D25 -1.04764 0.00000 0.00005 0.00005 0.00010 -1.04754 D26 3.14135 -0.00001 -0.00009 -0.00002 -0.00012 3.14124 D27 1.04686 0.00000 -0.00002 0.00002 0.00000 1.04686 D28 3.14143 0.00000 0.00000 0.00002 0.00002 3.14145 D29 -1.04727 0.00000 0.00000 -0.00002 -0.00002 -1.04729 D30 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D31 -1.04736 0.00000 0.00000 0.00001 0.00002 -1.04735 D32 1.04712 0.00000 0.00000 -0.00002 -0.00002 1.04710 D33 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D34 1.04704 0.00000 0.00000 0.00001 0.00001 1.04705 D35 3.14152 0.00000 0.00000 -0.00003 -0.00002 3.14150 D36 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04732 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000446 0.000060 NO RMS Displacement 0.000120 0.000040 NO Predicted change in Energy=-3.228369D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948404 0.694222 0.011535 2 1 0 -2.331473 1.718194 0.017513 3 1 0 -2.331344 0.175890 -0.871628 4 1 0 -2.300099 0.177197 0.908348 5 6 0 0.490510 -0.993469 -0.029688 6 6 0 0.490142 1.576441 1.451331 7 1 0 1.583634 -0.991008 -0.049007 8 1 0 0.151388 -1.518927 0.867079 9 1 0 0.119892 -1.520587 -0.912899 10 1 0 0.150510 1.064226 2.355533 11 1 0 1.583267 1.591650 1.439927 12 1 0 0.119771 2.605011 1.464304 13 6 0 0.438229 1.573824 -1.514431 14 1 0 1.531091 1.589453 -1.541086 15 1 0 0.067586 1.059729 -2.405299 16 1 0 0.067184 2.602225 -1.516444 17 15 0 -0.132391 0.712745 -0.020319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093292 1.780245 0.000000 4 H 1.093288 1.780237 1.780251 0.000000 5 C 2.966194 3.913941 3.168458 3.168260 0.000000 6 C 2.966114 3.168192 3.913882 3.168306 2.966118 7 H 3.913944 4.761540 4.167183 4.167087 1.093297 8 H 3.168456 4.167171 3.472675 2.981330 1.093298 9 H 3.168250 4.167081 2.981325 3.472142 1.093285 10 H 3.168070 3.471923 4.166930 2.981048 3.168436 11 H 3.913871 4.167069 4.761496 4.166988 3.168079 12 H 3.168438 2.981316 4.167154 3.472627 3.913887 13 C 2.966190 3.168429 3.168272 3.913932 2.966174 14 H 3.913944 4.167158 4.167102 4.761534 3.168378 15 H 3.168422 3.472618 2.981306 4.167139 3.168283 16 H 3.168247 2.981290 3.472150 4.167062 3.913906 17 P 1.816387 2.418330 2.418333 2.418304 1.816387 6 7 8 9 10 6 C 0.000000 7 H 3.168365 0.000000 8 H 3.168187 1.780236 0.000000 9 H 3.913854 1.780253 1.780258 0.000000 10 H 1.093295 3.472700 2.981304 4.167114 0.000000 11 H 1.093290 2.981115 3.471905 4.166926 1.780254 12 H 1.093297 4.167056 4.167078 4.761476 1.780239 13 C 2.966218 3.168246 3.913946 3.168368 3.913961 14 H 3.168328 2.981248 4.167117 3.472528 4.167194 15 H 3.913968 3.472181 4.167128 2.981279 4.761556 16 H 3.168409 4.167051 4.761530 4.167088 4.167083 17 P 1.816390 2.418334 2.418340 2.418288 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780257 0.000000 13 C 3.168543 3.168221 0.000000 14 H 2.981470 3.472110 1.093299 0.000000 15 H 4.167253 4.167067 1.093305 1.780258 0.000000 16 H 3.472736 2.981213 1.093292 1.780263 1.780269 17 P 2.418321 2.418338 1.816434 2.418372 2.418371 16 17 16 H 0.000000 17 P 2.418337 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769188 -1.315328 0.988710 2 1 0 -0.884151 -2.218115 0.382859 3 1 0 -0.142916 -1.545096 1.854895 4 1 0 -1.753935 -0.992320 1.336874 5 6 0 0.184752 1.493135 1.017689 6 6 0 -1.049924 0.371424 -1.434901 7 1 0 0.647494 2.290117 0.429482 8 1 0 -0.795216 1.830508 1.365743 9 1 0 0.815687 1.277761 1.884181 10 1 0 -2.036282 0.702584 -1.099154 11 1 0 -0.593823 1.163014 -2.035435 12 1 0 -1.165889 -0.522732 -2.053234 13 6 0 1.634367 -0.549227 -0.571514 14 1 0 2.104292 0.237368 -1.167955 15 1 0 2.272867 -0.774822 0.286821 16 1 0 1.531790 -1.448243 -1.185139 17 15 0 0.000003 -0.000003 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090277 3.3089837 3.3088621 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6782553663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976234 -0.033979 -0.146820 0.155743 Ang= -25.03 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011431 A.U. after 7 cycles NFock= 7 Conv=0.24D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006760 0.000004109 0.000000709 2 1 0.000006464 -0.000001534 0.000003739 3 1 -0.000000469 -0.000000179 0.000000241 4 1 0.000000080 -0.000001450 0.000001673 5 6 0.000002376 -0.000009138 -0.000002263 6 6 0.000006139 -0.000003674 0.000001567 7 1 -0.000001934 0.000005799 -0.000003596 8 1 -0.000000588 -0.000001388 -0.000003403 9 1 -0.000001973 -0.000000613 -0.000003023 10 1 0.000002448 -0.000007308 -0.000007837 11 1 -0.000000927 -0.000000592 -0.000002332 12 1 0.000004340 0.000000828 0.000002536 13 6 -0.000002605 -0.000010296 0.000012261 14 1 -0.000006384 -0.000001341 0.000002756 15 1 0.000000667 0.000002865 0.000007608 16 1 -0.000001761 -0.000000822 0.000001615 17 15 -0.000012633 0.000024734 -0.000012251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024734 RMS 0.000005962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027654 RMS 0.000004574 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -6.17D-07 DEPred=-3.23D-09 R= 1.91D+02 Trust test= 1.91D+02 RLast= 6.01D-04 DXMaxT set to 3.57D-01 ITU= 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03246 0.04666 0.04941 0.04979 0.05105 Eigenvalues --- 0.07563 0.08500 0.08506 0.08593 0.08673 Eigenvalues --- 0.08695 0.08729 0.08732 0.08761 0.09102 Eigenvalues --- 0.10795 0.13664 0.15336 0.15872 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16228 0.16317 0.16369 0.19850 0.29171 Eigenvalues --- 0.30617 0.31915 0.31915 0.31925 0.31926 Eigenvalues --- 0.31927 0.32073 0.34034 0.35069 0.35791 Eigenvalues --- 0.36973 0.37248 0.49868 0.72935 0.73942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.76574 0.18080 0.01320 0.04191 -0.00164 Iteration 1 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43247 -0.00001 -0.00002 0.00000 -0.00001 3.43246 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43247 0.00000 -0.00002 0.00002 0.00000 3.43248 R9 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R10 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R11 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R12 3.43248 -0.00001 -0.00002 0.00001 -0.00001 3.43247 R13 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R14 2.06605 -0.00001 -0.00001 0.00001 0.00000 2.06604 R15 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 R16 3.43256 -0.00003 -0.00003 -0.00004 -0.00006 3.43250 A1 1.90258 0.00000 0.00001 0.00001 0.00001 1.90260 A2 1.90257 0.00000 0.00001 0.00000 0.00000 1.90258 A3 1.91862 -0.00001 0.00000 -0.00002 -0.00002 1.91860 A4 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A5 1.91863 0.00000 0.00000 -0.00001 0.00000 1.91862 A6 1.91859 0.00000 -0.00002 0.00003 0.00001 1.91860 A7 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A8 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A9 1.91862 -0.00001 -0.00001 -0.00003 -0.00003 1.91859 A10 1.90261 0.00000 0.00001 0.00000 0.00000 1.90261 A11 1.91863 0.00000 -0.00003 0.00007 0.00003 1.91866 A12 1.91858 0.00000 0.00002 -0.00004 -0.00002 1.91855 A13 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A14 1.90257 0.00000 0.00001 0.00000 0.00002 1.90258 A15 1.91860 -0.00001 -0.00002 -0.00003 -0.00005 1.91854 A16 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A17 1.91861 0.00000 0.00000 -0.00001 0.00000 1.91861 A18 1.91863 0.00001 0.00000 0.00004 0.00004 1.91866 A19 1.90258 0.00000 0.00002 -0.00002 -0.00001 1.90258 A20 1.90261 0.00000 0.00001 0.00001 0.00002 1.90262 A21 1.91862 -0.00001 -0.00001 0.00000 -0.00001 1.91860 A22 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A23 1.91861 0.00000 -0.00002 0.00002 0.00000 1.91861 A24 1.91858 0.00000 -0.00001 0.00000 0.00000 1.91858 A25 1.91068 0.00000 -0.00002 0.00003 0.00002 1.91070 A26 1.91060 0.00000 -0.00002 0.00004 0.00002 1.91062 A27 1.91064 0.00000 0.00002 -0.00002 0.00000 1.91064 A28 1.91060 0.00000 -0.00002 0.00000 -0.00001 1.91059 A29 1.91062 0.00000 0.00002 -0.00006 -0.00004 1.91058 A30 1.91066 0.00000 0.00001 0.00000 0.00001 1.91067 D1 3.14140 0.00000 -0.00003 0.00005 0.00002 3.14142 D2 1.04704 0.00000 0.00001 0.00000 0.00001 1.04705 D3 -1.04737 0.00000 0.00000 -0.00002 -0.00002 -1.04739 D4 -1.04738 0.00000 -0.00002 0.00004 0.00002 -1.04736 D5 3.14144 0.00000 0.00002 -0.00001 0.00001 3.14145 D6 1.04703 0.00000 0.00001 -0.00002 -0.00002 1.04702 D7 1.04703 0.00000 -0.00003 0.00005 0.00002 1.04705 D8 -1.04733 0.00000 0.00002 -0.00001 0.00001 -1.04732 D9 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14143 D10 3.14144 0.00000 0.00003 -0.00005 -0.00002 3.14143 D11 -1.04738 0.00000 -0.00001 0.00003 0.00001 -1.04737 D12 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04702 D13 -1.04736 0.00000 0.00002 -0.00003 -0.00001 -1.04738 D14 1.04700 0.00000 -0.00002 0.00004 0.00002 1.04701 D15 3.14140 0.00000 -0.00001 0.00001 0.00000 3.14140 D16 1.04705 0.00000 0.00002 -0.00002 0.00000 1.04704 D17 3.14141 0.00000 -0.00002 0.00005 0.00003 3.14143 D18 -1.04738 0.00000 -0.00001 0.00002 0.00001 -1.04737 D19 1.04683 0.00000 -0.00002 0.00005 0.00003 1.04685 D20 -1.04758 0.00000 0.00002 -0.00002 0.00000 -1.04758 D21 3.14123 0.00000 0.00000 0.00005 0.00004 3.14127 D22 3.14123 0.00000 -0.00002 0.00002 0.00000 3.14123 D23 1.04682 0.00000 0.00002 -0.00005 -0.00003 1.04679 D24 -1.04756 0.00000 0.00000 0.00003 0.00002 -1.04754 D25 -1.04754 0.00000 -0.00002 0.00004 0.00002 -1.04752 D26 3.14124 0.00000 0.00002 -0.00003 -0.00001 3.14123 D27 1.04686 0.00000 0.00000 0.00004 0.00004 1.04690 D28 3.14145 0.00000 0.00000 0.00001 0.00000 3.14145 D29 -1.04729 0.00000 0.00000 0.00000 0.00001 -1.04728 D30 1.04708 0.00000 0.00000 -0.00003 -0.00003 1.04705 D31 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D32 1.04710 0.00000 0.00001 -0.00001 -0.00001 1.04709 D33 3.14147 0.00000 0.00000 -0.00004 -0.00004 3.14142 D34 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D35 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14149 D36 -1.04732 0.00000 0.00000 -0.00004 -0.00004 -1.04736 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000155 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-2.492771D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948418 0.694239 0.011527 2 1 0 -2.331460 1.718218 0.017495 3 1 0 -2.331348 0.175899 -0.871639 4 1 0 -2.300133 0.177225 0.908338 5 6 0 0.490521 -0.993444 -0.029692 6 6 0 0.490148 1.576445 1.451331 7 1 0 1.583645 -0.990926 -0.049018 8 1 0 0.151430 -1.518946 0.867066 9 1 0 0.119906 -1.520542 -0.912916 10 1 0 0.150513 1.064181 2.355500 11 1 0 1.583270 1.591641 1.439910 12 1 0 0.119793 2.605025 1.464351 13 6 0 0.438212 1.573787 -1.514409 14 1 0 1.531071 1.589403 -1.541043 15 1 0 0.067587 1.059669 -2.405268 16 1 0 0.067165 2.602184 -1.516450 17 15 0 -0.132412 0.712760 -0.020311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093295 1.780255 0.000000 4 H 1.093288 1.780237 1.780251 0.000000 5 C 2.966209 3.913938 3.168467 3.168299 0.000000 6 C 2.966129 3.168194 3.913893 3.168332 2.966102 7 H 3.913938 4.761505 4.167176 4.167114 1.093298 8 H 3.168516 4.167222 3.472719 2.981419 1.093302 9 H 3.168251 4.167064 2.981318 3.472170 1.093285 10 H 3.168055 3.471919 4.166906 2.981046 3.168370 11 H 3.913876 4.167061 4.761493 4.167008 3.168043 12 H 3.168484 2.981352 4.167204 3.472665 3.913896 13 C 2.966157 3.168386 3.168234 3.913902 2.966108 14 H 3.913903 4.167107 4.167059 4.761496 3.168285 15 H 3.168393 3.472591 2.981268 4.167109 3.168203 16 H 3.168208 2.981239 3.472104 4.167029 3.913850 17 P 1.816379 2.418303 2.418326 2.418306 1.816388 6 7 8 9 10 6 C 0.000000 7 H 3.168309 0.000000 8 H 3.168208 1.780240 0.000000 9 H 3.913830 1.780265 1.780261 0.000000 10 H 1.093292 3.472613 2.981272 4.167046 0.000000 11 H 1.093287 2.981033 3.471896 4.166882 1.780255 12 H 1.093301 4.167015 4.167119 4.761480 1.780250 13 C 2.966196 3.168145 3.913906 3.168278 3.913906 14 H 3.168279 2.981107 4.167041 3.472418 4.167115 15 H 3.913946 3.472072 4.167068 2.981164 4.761492 16 H 3.168403 4.166954 4.761508 4.167002 4.167061 17 P 1.816387 2.418310 2.418370 2.418273 2.418268 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.168514 3.168257 0.000000 14 H 2.981411 3.472116 1.093295 0.000000 15 H 4.167215 4.167109 1.093302 1.780250 0.000000 16 H 3.472728 2.981267 1.093289 1.780267 1.780267 17 P 2.418313 2.418366 1.816400 2.418327 2.418340 16 17 16 H 0.000000 17 P 2.418303 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475779 -0.680151 0.811652 2 1 0 -2.169286 -1.067168 0.060284 3 1 0 -1.189754 -1.492992 1.484537 4 1 0 -1.976593 0.101115 1.389655 5 6 0 1.142904 0.639347 1.258664 6 6 0 -0.489166 1.348362 -1.114394 7 1 0 2.034508 1.050645 0.777856 8 1 0 0.655480 1.427526 1.838750 9 1 0 1.442172 -0.166642 1.934010 10 1 0 -0.985336 2.139788 -0.546284 11 1 0 0.394113 1.763691 -1.606935 12 1 0 -1.177345 0.971507 -1.875773 13 6 0 0.822066 -1.307552 -0.955935 14 1 0 1.711913 -0.905948 -1.448054 15 1 0 1.119975 -2.123399 -0.291891 16 1 0 0.140263 -1.698023 -1.716170 17 15 0 -0.000017 -0.000010 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090726 3.3090393 3.3088816 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6796452259 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920190 -0.131686 -0.044479 0.365966 Ang= -46.09 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827015140 A.U. after 6 cycles NFock= 6 Conv=0.68D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005743 0.000002157 -0.000005361 2 1 0.000001241 0.000000976 -0.000002609 3 1 -0.000002484 0.000002244 0.000003140 4 1 0.000001919 -0.000003837 0.000000261 5 6 -0.000005545 0.000012289 0.000003201 6 6 -0.000007829 0.000007854 0.000000501 7 1 -0.000005726 -0.000001007 -0.000007642 8 1 -0.000000378 0.000005288 -0.000005325 9 1 0.000000131 0.000001359 -0.000002886 10 1 0.000002702 -0.000000158 0.000001002 11 1 0.000002579 0.000005851 -0.000000175 12 1 0.000001268 -0.000008487 -0.000004317 13 6 -0.000000746 0.000001900 -0.000002032 14 1 -0.000001667 0.000001925 0.000004454 15 1 -0.000002111 0.000007381 0.000004272 16 1 -0.000002527 -0.000001701 0.000001579 17 15 0.000024914 -0.000034035 0.000011937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034035 RMS 0.000007378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020726 RMS 0.000004666 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -3.71D-06 DEPred=-2.49D-09 R= 1.49D+03 TightC=F SS= 1.41D+00 RLast= 1.74D-04 DXNew= 5.9970D-01 5.2118D-04 Trust test= 1.49D+03 RLast= 1.74D-04 DXMaxT set to 3.57D-01 ITU= 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01630 0.04673 0.04976 0.04995 0.05124 Eigenvalues --- 0.08181 0.08502 0.08510 0.08658 0.08680 Eigenvalues --- 0.08705 0.08730 0.08737 0.09041 0.11142 Eigenvalues --- 0.11925 0.14528 0.15328 0.15924 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16175 Eigenvalues --- 0.16353 0.16618 0.19145 0.27861 0.28539 Eigenvalues --- 0.31726 0.31912 0.31915 0.31925 0.31927 Eigenvalues --- 0.32149 0.33335 0.35412 0.35510 0.37110 Eigenvalues --- 0.37128 0.41867 0.52145 0.73030 0.95940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.72365 0.36812 -0.07402 -0.07972 0.06197 Iteration 1 RMS(Cart)= 0.00006166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43246 0.00000 -0.00001 0.00000 -0.00001 3.43245 R5 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06603 R6 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06604 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43248 -0.00002 -0.00002 0.00000 -0.00002 3.43246 R9 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06604 R12 3.43247 0.00000 -0.00002 0.00001 -0.00001 3.43247 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06604 -0.00001 0.00000 0.00000 0.00000 2.06604 R15 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R16 3.43250 0.00000 0.00005 -0.00006 -0.00001 3.43249 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A3 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91857 A4 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A5 1.91862 0.00001 -0.00001 0.00002 0.00001 1.91863 A6 1.91860 0.00000 0.00001 0.00002 0.00002 1.91863 A7 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A8 1.90262 0.00000 0.00000 0.00001 0.00001 1.90263 A9 1.91859 0.00000 0.00000 -0.00001 -0.00001 1.91858 A10 1.90261 0.00000 0.00001 0.00000 0.00001 1.90262 A11 1.91866 -0.00001 0.00000 0.00005 0.00005 1.91871 A12 1.91855 0.00000 -0.00002 -0.00004 -0.00006 1.91849 A13 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A14 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A15 1.91854 0.00001 0.00003 -0.00003 -0.00001 1.91853 A16 1.90260 0.00000 0.00001 -0.00002 -0.00002 1.90258 A17 1.91861 0.00001 -0.00001 0.00003 0.00001 1.91862 A18 1.91866 -0.00001 -0.00002 0.00002 -0.00001 1.91865 A19 1.90258 0.00000 0.00002 -0.00001 0.00001 1.90258 A20 1.90262 0.00000 0.00001 0.00001 0.00002 1.90265 A21 1.91860 0.00000 -0.00001 -0.00001 -0.00002 1.91858 A22 1.90261 0.00000 0.00002 -0.00002 -0.00001 1.90261 A23 1.91861 0.00000 -0.00001 0.00004 0.00003 1.91864 A24 1.91858 0.00000 -0.00002 -0.00001 -0.00003 1.91855 A25 1.91070 0.00000 0.00001 0.00002 0.00003 1.91073 A26 1.91062 0.00000 0.00001 0.00002 0.00003 1.91065 A27 1.91064 0.00000 -0.00002 -0.00002 -0.00004 1.91060 A28 1.91059 0.00001 0.00002 0.00004 0.00006 1.91065 A29 1.91058 0.00000 -0.00001 -0.00003 -0.00004 1.91054 A30 1.91067 -0.00001 -0.00002 -0.00003 -0.00005 1.91062 D1 3.14142 0.00000 0.00003 0.00005 0.00008 3.14150 D2 1.04705 -0.00001 -0.00002 -0.00002 -0.00004 1.04701 D3 -1.04739 0.00001 0.00001 0.00001 0.00002 -1.04737 D4 -1.04736 0.00000 0.00001 0.00005 0.00006 -1.04730 D5 3.14145 -0.00001 -0.00003 -0.00003 -0.00006 3.14140 D6 1.04702 0.00000 0.00000 0.00001 0.00001 1.04702 D7 1.04705 0.00000 0.00002 0.00005 0.00007 1.04712 D8 -1.04732 -0.00001 -0.00003 -0.00002 -0.00005 -1.04737 D9 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D10 3.14143 0.00000 -0.00003 -0.00006 -0.00008 3.14134 D11 -1.04737 0.00000 0.00001 0.00000 0.00002 -1.04735 D12 1.04702 0.00000 0.00000 -0.00002 -0.00003 1.04699 D13 -1.04738 0.00000 -0.00002 -0.00004 -0.00005 -1.04743 D14 1.04701 0.00000 0.00002 0.00003 0.00005 1.04706 D15 3.14140 0.00000 0.00001 0.00000 0.00001 3.14140 D16 1.04704 0.00000 -0.00001 -0.00003 -0.00004 1.04700 D17 3.14143 0.00000 0.00002 0.00003 0.00005 3.14149 D18 -1.04737 0.00000 0.00001 0.00000 0.00001 -1.04736 D19 1.04685 0.00000 0.00002 0.00006 0.00007 1.04693 D20 -1.04758 0.00000 -0.00002 0.00000 -0.00003 -1.04761 D21 3.14127 0.00000 -0.00001 0.00003 0.00001 3.14129 D22 3.14123 0.00001 0.00003 0.00006 0.00009 3.14132 D23 1.04679 0.00001 -0.00001 0.00000 -0.00001 1.04678 D24 -1.04754 0.00000 0.00000 0.00003 0.00003 -1.04751 D25 -1.04752 0.00000 0.00001 0.00006 0.00007 -1.04745 D26 3.14123 0.00000 -0.00003 0.00000 -0.00003 3.14119 D27 1.04690 0.00000 -0.00002 0.00003 0.00001 1.04690 D28 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14144 D29 -1.04728 -0.00001 0.00000 -0.00003 -0.00003 -1.04731 D30 1.04705 0.00000 0.00001 -0.00001 0.00000 1.04704 D31 -1.04736 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D32 1.04709 0.00000 0.00000 -0.00002 -0.00002 1.04707 D33 3.14142 0.00001 0.00001 -0.00001 0.00001 3.14143 D34 1.04705 0.00000 0.00000 -0.00002 -0.00002 1.04703 D35 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14147 D36 -1.04736 0.00000 0.00001 -0.00002 0.00000 -1.04736 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000194 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-2.131840D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948422 0.694243 0.011520 2 1 0 -2.331414 1.718242 0.017448 3 1 0 -2.331343 0.175904 -0.871653 4 1 0 -2.300202 0.177254 0.908320 5 6 0 0.490529 -0.993465 -0.029708 6 6 0 0.490158 1.576481 1.451331 7 1 0 1.583649 -0.990924 -0.049083 8 1 0 0.151482 -1.519048 0.867020 9 1 0 0.119880 -1.520474 -0.912968 10 1 0 0.150556 1.064241 2.355523 11 1 0 1.583279 1.591719 1.439886 12 1 0 0.119779 2.605051 1.464310 13 6 0 0.438200 1.573743 -1.514353 14 1 0 1.531059 1.589364 -1.540960 15 1 0 0.067594 1.059637 -2.405227 16 1 0 0.067127 2.602126 -1.516379 17 15 0 -0.132420 0.712724 -0.020256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093296 1.780254 0.000000 4 H 1.093288 1.780245 1.780245 0.000000 5 C 2.966234 3.913941 3.168479 3.168384 0.000000 6 C 2.966155 3.168183 3.913916 3.168408 2.966158 7 H 3.913948 4.761483 4.167166 4.167200 1.093294 8 H 3.168618 4.167324 3.472790 2.981594 1.093303 9 H 3.168205 4.166988 2.981258 3.472199 1.093283 10 H 3.168116 3.471957 4.166969 2.981168 3.168447 11 H 3.913900 4.167032 4.761514 4.167098 3.168120 12 H 3.168477 2.981306 4.167191 3.472699 3.913932 13 C 2.966104 3.168289 3.168184 3.913870 2.966052 14 H 3.913850 4.167006 4.167012 4.761469 3.168215 15 H 3.168359 3.472514 2.981230 4.167092 3.168152 16 H 3.168111 2.981086 3.472014 4.166943 3.913787 17 P 1.816374 2.418276 2.418329 2.418318 1.816379 6 7 8 9 10 6 C 0.000000 7 H 3.168364 0.000000 8 H 3.168347 1.780241 0.000000 9 H 3.913840 1.780264 1.780269 0.000000 10 H 1.093289 3.472691 2.981447 4.167100 0.000000 11 H 1.093288 2.981119 3.472044 4.166918 1.780258 12 H 1.093301 4.167051 4.167248 4.761450 1.780254 13 C 2.966141 3.168057 3.913886 3.168149 3.913857 14 H 3.168193 2.980998 4.166992 3.472303 4.167028 15 H 3.913915 3.471979 4.167043 2.981030 4.761475 16 H 3.168313 4.166870 4.761489 4.166859 4.166974 17 P 1.816383 2.418293 2.418401 2.418215 2.418257 11 12 13 14 15 11 H 0.000000 12 H 1.780245 0.000000 13 C 3.168447 3.168190 0.000000 14 H 2.981304 3.472028 1.093294 0.000000 15 H 4.167170 4.167055 1.093302 1.780252 0.000000 16 H 3.472627 2.981155 1.093285 1.780278 1.780260 17 P 2.418320 2.418356 1.816394 2.418305 2.418355 16 17 16 H 0.000000 17 P 2.418273 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 -1.453836 -0.802150 0.736364 2 1 0 -2.308868 -0.716672 0.060416 3 1 0 -1.245211 -1.860443 0.914657 4 1 0 -1.702232 -0.323030 1.687165 5 6 0 1.412348 -0.148945 1.132413 6 6 0 -0.360073 1.756390 -0.291074 7 1 0 2.292103 0.331562 0.696023 8 1 0 1.178762 0.333760 2.085169 9 1 0 1.635457 -1.203894 1.312896 10 1 0 -0.603243 2.248545 0.654406 11 1 0 0.510762 2.246837 -0.734229 12 1 0 -1.209345 1.854765 -0.972518 13 6 0 0.401591 -0.805310 -1.577757 14 1 0 1.276110 -0.327859 -2.027811 15 1 0 0.619907 -1.863548 -1.411082 16 1 0 -0.444081 -0.720135 -2.265402 17 15 0 -0.000020 0.000013 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091269 3.3090437 3.3088890 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6804317778 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965185 -0.230804 -0.091982 0.081772 Ang= -30.33 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008367 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000757 -0.000003796 -0.000002006 2 1 -0.000003231 -0.000000709 0.000001697 3 1 0.000007715 0.000003171 0.000000623 4 1 -0.000002577 -0.000001474 0.000003124 5 6 -0.000004109 -0.000000456 0.000009547 6 6 -0.000008635 0.000004479 -0.000002520 7 1 0.000001257 0.000001407 -0.000000748 8 1 -0.000001983 0.000007841 -0.000006028 9 1 0.000000326 -0.000010444 -0.000002012 10 1 0.000004933 -0.000001469 0.000006181 11 1 0.000001118 -0.000001088 -0.000002489 12 1 -0.000001731 -0.000009283 -0.000005864 13 6 -0.000000947 -0.000004761 0.000002583 14 1 -0.000002000 0.000003572 0.000000725 15 1 0.000002087 0.000002989 0.000004733 16 1 -0.000000362 0.000005093 -0.000006262 17 15 0.000007382 0.000004929 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010444 RMS 0.000004373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013023 RMS 0.000004337 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= 6.77D-06 DEPred=-2.13D-09 R=-3.18D+03 Trust test=-3.18D+03 RLast= 2.96D-04 DXMaxT set to 1.78D-01 ITU= -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03005 0.04762 0.04975 0.05056 0.05547 Eigenvalues --- 0.08495 0.08504 0.08623 0.08669 0.08688 Eigenvalues --- 0.08720 0.08736 0.08978 0.09229 0.11050 Eigenvalues --- 0.12839 0.14238 0.15376 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16160 0.16318 Eigenvalues --- 0.17015 0.17941 0.24102 0.26657 0.27783 Eigenvalues --- 0.31697 0.31914 0.31915 0.31926 0.31972 Eigenvalues --- 0.32217 0.33910 0.34371 0.36378 0.37091 Eigenvalues --- 0.38170 0.38823 0.56111 0.75576 0.87096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.47332 0.13084 0.11531 -0.04630 0.32682 Iteration 1 RMS(Cart)= 0.00007096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06602 R3 2.06601 0.00000 0.00001 0.00000 0.00001 2.06603 R4 3.43245 0.00000 -0.00001 0.00000 0.00000 3.43245 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R7 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R8 3.43246 0.00000 -0.00001 0.00001 0.00000 3.43246 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06604 -0.00001 -0.00001 -0.00001 -0.00001 2.06603 R12 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R15 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R16 3.43249 0.00000 -0.00001 -0.00002 -0.00003 3.43246 A1 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A2 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A3 1.91857 0.00000 0.00002 0.00000 0.00003 1.91859 A4 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A5 1.91863 -0.00001 0.00001 -0.00003 -0.00002 1.91861 A6 1.91863 0.00000 -0.00004 0.00001 -0.00002 1.91860 A7 1.90256 0.00000 0.00001 0.00000 0.00001 1.90258 A8 1.90263 0.00000 -0.00002 0.00001 -0.00001 1.90262 A9 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A10 1.90262 0.00000 -0.00002 0.00000 -0.00001 1.90261 A11 1.91871 -0.00001 -0.00009 0.00000 -0.00009 1.91863 A12 1.91849 0.00001 0.00010 -0.00001 0.00009 1.91858 A13 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A14 1.90259 0.00000 0.00000 0.00002 0.00001 1.90261 A15 1.91853 0.00001 0.00001 0.00000 0.00000 1.91854 A16 1.90258 0.00001 0.00000 0.00001 0.00001 1.90259 A17 1.91862 0.00000 0.00001 -0.00001 0.00000 1.91862 A18 1.91865 -0.00001 -0.00001 -0.00001 -0.00002 1.91863 A19 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A20 1.90265 0.00000 -0.00002 0.00000 -0.00002 1.90262 A21 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A22 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A23 1.91864 0.00000 -0.00003 0.00002 -0.00002 1.91862 A24 1.91855 0.00001 0.00003 0.00000 0.00003 1.91858 A25 1.91073 -0.00001 -0.00006 0.00001 -0.00005 1.91068 A26 1.91065 0.00000 -0.00005 0.00001 -0.00004 1.91061 A27 1.91060 0.00000 0.00005 -0.00001 0.00005 1.91064 A28 1.91065 0.00000 -0.00006 0.00000 -0.00005 1.91060 A29 1.91054 0.00001 0.00008 0.00000 0.00008 1.91062 A30 1.91062 0.00000 0.00003 -0.00001 0.00002 1.91064 D1 3.14150 0.00000 -0.00010 0.00001 -0.00009 3.14141 D2 1.04701 0.00000 0.00003 0.00000 0.00003 1.04704 D3 -1.04737 0.00000 -0.00001 0.00001 0.00000 -1.04736 D4 -1.04730 0.00000 -0.00008 0.00000 -0.00008 -1.04737 D5 3.14140 0.00000 0.00005 -0.00001 0.00004 3.14144 D6 1.04702 0.00000 0.00001 0.00000 0.00002 1.04704 D7 1.04712 0.00000 -0.00009 0.00001 -0.00008 1.04704 D8 -1.04737 0.00000 0.00005 -0.00001 0.00004 -1.04733 D9 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D10 3.14134 0.00000 0.00010 -0.00001 0.00009 3.14143 D11 -1.04735 0.00000 -0.00003 0.00001 -0.00003 -1.04738 D12 1.04699 0.00000 0.00002 -0.00001 0.00001 1.04700 D13 -1.04743 0.00000 0.00006 -0.00001 0.00005 -1.04738 D14 1.04706 0.00000 -0.00007 0.00001 -0.00006 1.04700 D15 3.14140 0.00000 -0.00002 0.00000 -0.00002 3.14138 D16 1.04700 0.00000 0.00005 -0.00001 0.00004 1.04704 D17 3.14149 0.00000 -0.00008 0.00001 -0.00007 3.14142 D18 -1.04736 0.00000 -0.00003 -0.00001 -0.00003 -1.04739 D19 1.04693 0.00000 -0.00009 0.00003 -0.00006 1.04687 D20 -1.04761 0.00001 0.00005 0.00002 0.00007 -1.04754 D21 3.14129 0.00000 -0.00003 0.00002 -0.00001 3.14128 D22 3.14132 0.00000 -0.00008 0.00003 -0.00006 3.14126 D23 1.04678 0.00001 0.00005 0.00001 0.00007 1.04684 D24 -1.04751 0.00000 -0.00003 0.00002 -0.00001 -1.04752 D25 -1.04745 0.00000 -0.00008 0.00002 -0.00006 -1.04751 D26 3.14119 0.00000 0.00006 0.00001 0.00006 3.14126 D27 1.04690 0.00000 -0.00002 0.00001 -0.00001 1.04689 D28 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14143 D29 -1.04731 0.00000 0.00002 -0.00001 0.00000 -1.04731 D30 1.04704 0.00000 0.00002 -0.00002 0.00000 1.04704 D31 -1.04736 0.00000 0.00001 -0.00002 -0.00001 -1.04737 D32 1.04707 0.00000 0.00002 -0.00001 0.00000 1.04708 D33 3.14143 0.00000 0.00002 -0.00002 0.00000 3.14143 D34 1.04703 0.00000 0.00001 -0.00002 -0.00001 1.04702 D35 3.14147 0.00000 0.00002 -0.00001 0.00001 3.14147 D36 -1.04736 0.00000 0.00002 -0.00002 0.00000 -1.04736 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000268 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-3.429626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948399 0.694226 0.011528 2 1 0 -2.331439 1.718205 0.017498 3 1 0 -2.331324 0.175889 -0.871638 4 1 0 -2.300108 0.177207 0.908346 5 6 0 0.490499 -0.993456 -0.029692 6 6 0 0.490152 1.576445 1.451304 7 1 0 1.583620 -0.990949 -0.049024 8 1 0 0.151388 -1.518907 0.867082 9 1 0 0.119877 -1.520583 -0.912901 10 1 0 0.150535 1.064173 2.355473 11 1 0 1.583276 1.591679 1.439876 12 1 0 0.119769 2.605006 1.464292 13 6 0 0.438215 1.573801 -1.514385 14 1 0 1.531071 1.589431 -1.540990 15 1 0 0.067609 1.059707 -2.405257 16 1 0 0.067152 2.602193 -1.516415 17 15 0 -0.132401 0.712749 -0.020325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093292 1.780254 0.000000 4 H 1.093293 1.780244 1.780257 0.000000 5 C 2.966175 3.913907 3.168426 3.168257 0.000000 6 C 2.966108 3.168165 3.913865 3.168315 2.966098 7 H 3.913903 4.761473 4.167131 4.167071 1.093294 8 H 3.168444 4.167147 3.472655 2.981331 1.093297 9 H 3.168235 4.167054 2.981292 3.472140 1.093290 10 H 3.168038 3.471899 4.166884 2.981030 3.168348 11 H 3.913863 4.167032 4.761475 4.167004 3.168077 12 H 3.168426 2.981283 4.167137 3.472620 3.913867 13 C 2.966140 3.168359 3.168221 3.913887 2.966118 14 H 3.913875 4.167068 4.167041 4.761466 3.168299 15 H 3.168393 3.472577 2.981275 4.167116 3.168221 16 H 3.168184 2.981202 3.472086 4.167006 3.913854 17 P 1.816372 2.418293 2.418308 2.418303 1.816377 6 7 8 9 10 6 C 0.000000 7 H 3.168306 0.000000 8 H 3.168166 1.780246 0.000000 9 H 3.913841 1.780264 1.780262 0.000000 10 H 1.093291 3.472587 2.981210 4.167035 0.000000 11 H 1.093289 2.981072 3.471907 4.166926 1.780260 12 H 1.093293 4.166998 4.167051 4.761463 1.780257 13 C 2.966145 3.168151 3.913885 3.168333 3.913858 14 H 3.168202 2.981122 4.167026 3.472486 4.167038 15 H 3.913901 3.472076 4.167070 2.981234 4.761455 16 H 3.168350 4.166963 4.761472 4.167048 4.167010 17 P 1.816379 2.418292 2.418329 2.418286 2.418257 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168461 3.168171 0.000000 14 H 2.981324 3.472015 1.093292 0.000000 15 H 4.167168 4.167023 1.093295 1.780249 0.000000 16 H 3.472668 2.981173 1.093289 1.780266 1.780254 17 P 2.418315 2.418329 1.816378 2.418292 2.418323 16 17 16 H 0.000000 17 P 2.418286 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 -1.574268 -0.219733 0.879005 2 1 0 -2.338958 -0.584850 0.188188 3 1 0 -1.450988 -0.943778 1.688849 4 1 0 -1.901768 0.734209 1.300939 5 6 0 1.260710 0.606753 1.158311 6 6 0 -0.218870 1.204295 -1.341994 7 1 0 2.212001 0.741538 0.636612 8 1 0 0.947688 1.565035 1.581409 9 1 0 1.398363 -0.112882 1.969766 10 1 0 -0.539863 2.165383 -0.931435 11 1 0 0.724945 1.342576 -1.876196 12 1 0 -0.976405 0.846141 -2.044246 13 6 0 0.532440 -1.591306 -0.695338 14 1 0 1.479927 -1.467459 -1.226580 15 1 0 0.666674 -2.322179 0.106598 16 1 0 -0.221585 -1.963627 -1.393983 17 15 0 -0.000007 -0.000011 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090934 3.3090580 3.3089733 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811973085 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944293 0.322606 0.064393 0.009514 Ang= 38.43 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012148 A.U. after 6 cycles NFock= 6 Conv=0.70D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003871 -0.000001371 0.000003982 2 1 0.000001864 -0.000001970 -0.000000244 3 1 0.000002842 0.000000347 0.000000396 4 1 -0.000001126 -0.000002343 -0.000000053 5 6 -0.000001637 -0.000002160 0.000005908 6 6 -0.000002055 0.000002466 0.000001335 7 1 -0.000003352 0.000005268 0.000001722 8 1 -0.000001534 0.000002017 -0.000004433 9 1 0.000002070 -0.000002143 -0.000001013 10 1 -0.000000104 -0.000000804 -0.000000195 11 1 0.000002855 0.000003298 0.000004050 12 1 -0.000002702 -0.000003383 -0.000002929 13 6 0.000001098 -0.000005322 0.000000989 14 1 -0.000001487 0.000001452 -0.000003948 15 1 -0.000001020 0.000001649 0.000000004 16 1 0.000003070 0.000002399 -0.000000247 17 15 0.000005088 0.000000598 -0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000002712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008321 RMS 0.000002492 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.78D-06 DEPred=-3.43D-10 R= 1.10D+04 TightC=F SS= 1.41D+00 RLast= 3.31D-04 DXNew= 2.9985D-01 9.9357D-04 Trust test= 1.10D+04 RLast= 3.31D-04 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01529 0.02845 0.04835 0.05038 0.05466 Eigenvalues --- 0.07974 0.08497 0.08508 0.08667 0.08691 Eigenvalues --- 0.08703 0.08719 0.08902 0.09002 0.10149 Eigenvalues --- 0.11480 0.12570 0.14756 0.15270 0.15979 Eigenvalues --- 0.16000 0.16000 0.16004 0.16150 0.16263 Eigenvalues --- 0.16813 0.20243 0.20891 0.26705 0.29288 Eigenvalues --- 0.31292 0.31912 0.31915 0.31926 0.31966 Eigenvalues --- 0.32706 0.34131 0.35340 0.36945 0.37409 Eigenvalues --- 0.38031 0.41359 0.55719 0.76426 0.89907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51629 0.16270 -0.09800 0.12691 0.29210 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R3 2.06603 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43244 R5 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R8 3.43246 0.00000 0.00000 -0.00001 0.00000 3.43245 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R11 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R12 3.43246 0.00000 0.00001 -0.00001 0.00000 3.43246 R13 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 -0.00003 -0.00002 3.43244 A1 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A3 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A4 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A5 1.91861 0.00000 0.00002 -0.00003 -0.00002 1.91860 A6 1.91860 0.00000 -0.00002 0.00003 0.00001 1.91861 A7 1.90258 0.00000 0.00000 0.00002 0.00002 1.90260 A8 1.90262 0.00000 0.00000 0.00001 0.00001 1.90262 A9 1.91858 -0.00001 0.00001 -0.00004 -0.00003 1.91855 A10 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A11 1.91863 0.00000 -0.00002 0.00001 -0.00002 1.91861 A12 1.91858 0.00000 0.00002 0.00001 0.00003 1.91861 A13 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A14 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A15 1.91854 0.00000 0.00000 -0.00001 -0.00001 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91862 0.00001 0.00001 0.00002 0.00003 1.91865 A18 1.91863 -0.00001 0.00000 -0.00004 -0.00003 1.91860 A19 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A20 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90261 A21 1.91858 0.00001 0.00001 0.00001 0.00002 1.91860 A22 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A23 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91863 A24 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A25 1.91068 0.00000 -0.00002 0.00000 -0.00002 1.91066 A26 1.91061 0.00000 -0.00003 0.00001 -0.00002 1.91059 A27 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A28 1.91060 0.00000 -0.00002 0.00002 0.00000 1.91060 A29 1.91062 0.00000 0.00003 -0.00001 0.00002 1.91064 A30 1.91064 0.00000 0.00002 -0.00001 0.00001 1.91065 D1 3.14141 0.00000 -0.00003 0.00002 -0.00002 3.14139 D2 1.04704 0.00000 0.00001 -0.00001 0.00001 1.04705 D3 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D4 -1.04737 0.00000 -0.00002 0.00000 -0.00002 -1.04740 D5 3.14144 0.00000 0.00003 -0.00002 0.00000 3.14145 D6 1.04704 0.00000 0.00001 -0.00001 0.00000 1.04704 D7 1.04704 0.00000 -0.00003 0.00000 -0.00002 1.04702 D8 -1.04733 0.00000 0.00002 -0.00002 0.00000 -1.04733 D9 3.14145 0.00000 0.00001 -0.00001 0.00000 3.14145 D10 3.14143 0.00000 0.00004 0.00000 0.00003 3.14147 D11 -1.04738 0.00000 -0.00002 0.00002 0.00000 -1.04738 D12 1.04700 0.00000 0.00001 0.00001 0.00002 1.04702 D13 -1.04738 0.00000 0.00003 0.00000 0.00003 -1.04735 D14 1.04700 0.00000 -0.00003 0.00002 -0.00001 1.04699 D15 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D16 1.04704 0.00000 0.00002 0.00000 0.00003 1.04707 D17 3.14142 0.00000 -0.00003 0.00002 -0.00001 3.14141 D18 -1.04739 0.00000 -0.00001 0.00002 0.00001 -1.04738 D19 1.04687 0.00000 -0.00004 0.00003 -0.00001 1.04686 D20 -1.04754 0.00000 0.00001 0.00002 0.00003 -1.04752 D21 3.14128 0.00000 -0.00002 0.00003 0.00000 3.14128 D22 3.14126 0.00000 -0.00004 0.00003 0.00000 3.14126 D23 1.04684 0.00000 0.00001 0.00002 0.00003 1.04688 D24 -1.04752 0.00000 -0.00002 0.00003 0.00001 -1.04751 D25 -1.04751 0.00000 -0.00003 0.00003 0.00000 -1.04751 D26 3.14126 0.00000 0.00002 0.00002 0.00004 3.14129 D27 1.04689 0.00000 -0.00001 0.00003 0.00001 1.04691 D28 3.14143 0.00000 0.00000 0.00001 0.00001 3.14143 D29 -1.04731 0.00000 0.00001 -0.00001 0.00000 -1.04731 D30 1.04704 0.00000 0.00001 0.00000 0.00002 1.04706 D31 -1.04737 0.00000 0.00001 0.00001 0.00001 -1.04736 D32 1.04708 0.00000 0.00001 0.00000 0.00001 1.04708 D33 3.14143 0.00000 0.00002 0.00000 0.00002 3.14145 D34 1.04702 0.00000 0.00001 0.00000 0.00001 1.04703 D35 3.14147 0.00000 0.00001 -0.00001 0.00001 3.14148 D36 -1.04736 0.00000 0.00002 0.00000 0.00002 -1.04734 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.738928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948386 0.694222 0.011541 2 1 0 -2.331426 1.718199 0.017521 3 1 0 -2.331304 0.175887 -0.871625 4 1 0 -2.300086 0.177193 0.908361 5 6 0 0.490485 -0.993458 -0.029694 6 6 0 0.490151 1.576440 1.451298 7 1 0 1.583601 -0.990937 -0.049008 8 1 0 0.151351 -1.518883 0.867080 9 1 0 0.119876 -1.520610 -0.912899 10 1 0 0.150527 1.064152 2.355456 11 1 0 1.583278 1.591706 1.439903 12 1 0 0.119737 2.604986 1.464271 13 6 0 0.438221 1.573804 -1.514390 14 1 0 1.531076 1.589434 -1.541020 15 1 0 0.067603 1.059726 -2.405264 16 1 0 0.067177 2.602204 -1.516420 17 15 0 -0.132389 0.712753 -0.020341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093289 1.780255 0.000000 4 H 1.093297 1.780246 1.780260 0.000000 5 C 2.966152 3.913885 3.168392 3.168227 0.000000 6 C 2.966087 3.168140 3.913839 3.168296 2.966095 7 H 3.913868 4.761437 4.167093 4.167027 1.093290 8 H 3.168387 4.167089 3.472596 2.981262 1.093292 9 H 3.168245 4.167067 2.981290 3.472138 1.093293 10 H 3.168000 3.471860 4.166840 2.980988 3.168323 11 H 3.913866 4.167023 4.761477 4.167002 3.168121 12 H 3.168371 2.981221 4.167078 3.472573 3.913846 13 C 2.966147 3.168367 3.168216 3.913895 2.966124 14 H 3.913886 4.167080 4.167035 4.761480 3.168322 15 H 3.168399 3.472580 2.981270 4.167124 3.168237 16 H 3.168210 2.981231 3.472101 4.167035 3.913864 17 P 1.816371 2.418288 2.418292 2.418310 1.816375 6 7 8 9 10 6 C 0.000000 7 H 3.168277 0.000000 8 H 3.168142 1.780249 0.000000 9 H 3.913854 1.780267 1.780258 0.000000 10 H 1.093291 3.472540 2.981163 4.167022 0.000000 11 H 1.093293 2.981091 3.471931 4.166981 1.780260 12 H 1.093289 4.166962 4.167005 4.761457 1.780261 13 C 2.966144 3.168144 3.913874 3.168365 3.913850 14 H 3.168227 2.981136 4.167040 3.472519 4.167056 15 H 3.913900 3.472090 4.167070 2.981278 4.761444 16 H 3.168352 4.166954 4.761462 4.167087 4.167011 17 P 1.816379 2.418265 2.418311 2.418307 2.418250 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168489 3.168152 0.000000 14 H 2.981381 3.472030 1.093290 0.000000 15 H 4.167203 4.166995 1.093294 1.780242 0.000000 16 H 3.472682 2.981156 1.093291 1.780255 1.780248 17 P 2.418343 2.418302 1.816367 2.418295 2.418314 16 17 16 H 0.000000 17 P 2.418286 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 -1.209572 -0.957114 0.959213 2 1 0 -1.550526 -1.817172 0.376689 3 1 0 -0.752151 -1.313484 1.886061 4 1 0 -2.070491 -0.329739 1.205215 5 6 0 0.557624 1.425050 0.978519 6 6 0 -0.772343 0.585397 -1.536215 7 1 0 1.286537 2.006621 0.407780 8 1 0 -0.294340 2.064598 1.224329 9 1 0 1.023861 1.080986 1.905629 10 1 0 -1.631283 1.220287 -1.302933 11 1 0 -0.050449 1.163124 -2.119646 12 1 0 -1.110685 -0.266926 -2.131489 13 6 0 1.424276 -1.053311 -0.401529 14 1 0 2.157418 -0.484247 -0.979416 15 1 0 1.895176 -1.409915 0.518458 16 1 0 1.096816 -1.914039 -0.990767 17 15 0 0.000014 -0.000015 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091035 3.3090680 3.3089905 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6816527053 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944805 0.095300 0.013064 -0.313194 Ang= 38.25 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008000 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003499 -0.000003789 0.000001281 2 1 0.000000143 0.000000747 -0.000002881 3 1 -0.000001445 0.000000446 -0.000001538 4 1 -0.000000093 0.000003492 -0.000001251 5 6 -0.000002299 0.000000947 0.000006133 6 6 0.000000847 0.000004595 -0.000002850 7 1 0.000002890 -0.000004376 0.000000686 8 1 -0.000003556 0.000010150 -0.000000760 9 1 0.000002505 -0.000005008 -0.000001464 10 1 0.000002757 0.000004894 0.000009085 11 1 -0.000001463 -0.000002943 -0.000001667 12 1 -0.000002222 0.000001170 -0.000002377 13 6 -0.000002119 -0.000006375 -0.000005935 14 1 0.000000951 0.000002291 0.000000535 15 1 -0.000003352 -0.000008616 0.000006507 16 1 0.000001170 0.000002890 -0.000004776 17 15 0.000008786 -0.000000513 0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010150 RMS 0.000003893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014207 RMS 0.000003797 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 4.15D-06 DEPred=-1.74D-09 R=-2.39D+03 Trust test=-2.39D+03 RLast= 1.35D-04 DXMaxT set to 8.91D-02 ITU= -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01932 0.02685 0.04910 0.05085 0.05434 Eigenvalues --- 0.08223 0.08487 0.08508 0.08559 0.08668 Eigenvalues --- 0.08712 0.08772 0.08890 0.09422 0.10174 Eigenvalues --- 0.10939 0.12601 0.15094 0.15210 0.15970 Eigenvalues --- 0.16000 0.16001 0.16123 0.16243 0.17398 Eigenvalues --- 0.18786 0.19652 0.26330 0.27396 0.28176 Eigenvalues --- 0.30916 0.31876 0.31918 0.31923 0.31949 Eigenvalues --- 0.32141 0.34341 0.35579 0.36949 0.37279 Eigenvalues --- 0.38788 0.45661 0.74380 0.85375 0.99209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.80917 0.37817 -0.37677 0.14697 0.04245 Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R4 3.43244 0.00000 0.00000 0.00001 0.00001 3.43245 R5 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R6 2.06602 -0.00001 0.00000 -0.00002 -0.00002 2.06600 R7 2.06602 0.00000 0.00000 0.00001 0.00002 2.06604 R8 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R9 2.06602 0.00001 0.00000 0.00000 0.00001 2.06603 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R12 3.43246 0.00001 0.00000 0.00001 0.00001 3.43247 R13 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R14 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R15 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R16 3.43244 0.00000 0.00000 -0.00007 -0.00007 3.43237 A1 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A2 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A3 1.91859 0.00000 0.00001 -0.00003 -0.00002 1.91857 A4 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A5 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91858 A6 1.91861 0.00000 -0.00001 0.00002 0.00001 1.91862 A7 1.90260 0.00000 0.00000 0.00004 0.00004 1.90263 A8 1.90262 -0.00001 0.00000 0.00001 0.00000 1.90262 A9 1.91855 0.00001 0.00001 -0.00002 -0.00001 1.91854 A10 1.90261 0.00000 0.00000 0.00002 0.00001 1.90262 A11 1.91861 -0.00001 -0.00002 -0.00005 -0.00007 1.91854 A12 1.91861 0.00001 0.00002 0.00001 0.00004 1.91864 A13 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A14 1.90262 0.00000 0.00000 0.00002 0.00002 1.90263 A15 1.91853 0.00001 0.00001 -0.00001 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00001 0.00001 1.90261 A17 1.91865 -0.00001 -0.00001 0.00003 0.00002 1.91867 A18 1.91860 0.00000 0.00000 -0.00004 -0.00004 1.91856 A19 1.90258 0.00001 0.00000 0.00001 0.00002 1.90260 A20 1.90261 0.00000 -0.00001 -0.00002 -0.00002 1.90259 A21 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A22 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A23 1.91863 -0.00001 -0.00001 -0.00003 -0.00004 1.91859 A24 1.91859 0.00001 0.00001 0.00001 0.00002 1.91861 A25 1.91066 0.00000 -0.00001 -0.00001 -0.00003 1.91063 A26 1.91059 0.00000 -0.00001 -0.00001 -0.00002 1.91057 A27 1.91066 0.00000 0.00001 -0.00001 0.00001 1.91067 A28 1.91060 0.00000 -0.00002 0.00001 -0.00001 1.91059 A29 1.91064 0.00000 0.00002 0.00001 0.00003 1.91066 A30 1.91065 0.00000 0.00001 0.00002 0.00003 1.91068 D1 3.14139 0.00000 -0.00003 0.00001 -0.00002 3.14138 D2 1.04705 0.00000 0.00001 0.00001 0.00002 1.04707 D3 -1.04736 0.00000 0.00000 0.00001 0.00000 -1.04736 D4 -1.04740 0.00000 -0.00002 0.00000 -0.00003 -1.04742 D5 3.14145 0.00000 0.00002 -0.00001 0.00001 3.14146 D6 1.04704 0.00000 0.00000 -0.00001 -0.00001 1.04703 D7 1.04702 0.00000 -0.00002 0.00001 -0.00002 1.04700 D8 -1.04733 0.00000 0.00002 0.00001 0.00002 -1.04730 D9 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D10 3.14147 0.00000 0.00003 0.00002 0.00004 3.14151 D11 -1.04738 0.00000 -0.00001 0.00000 -0.00001 -1.04738 D12 1.04702 0.00000 0.00000 0.00003 0.00004 1.04706 D13 -1.04735 0.00000 0.00001 0.00002 0.00003 -1.04732 D14 1.04699 0.00000 -0.00002 0.00000 -0.00002 1.04698 D15 3.14139 0.00000 -0.00001 0.00003 0.00003 3.14142 D16 1.04707 0.00000 0.00001 0.00002 0.00003 1.04709 D17 3.14141 0.00000 -0.00002 0.00000 -0.00002 3.14139 D18 -1.04738 0.00000 -0.00001 0.00003 0.00002 -1.04736 D19 1.04686 0.00000 -0.00002 0.00003 0.00001 1.04687 D20 -1.04752 0.00000 0.00001 0.00004 0.00006 -1.04746 D21 3.14128 0.00000 -0.00001 0.00002 0.00001 3.14129 D22 3.14126 0.00000 -0.00003 0.00003 0.00000 3.14126 D23 1.04688 0.00000 0.00001 0.00005 0.00006 1.04693 D24 -1.04751 0.00000 -0.00001 0.00002 0.00001 -1.04750 D25 -1.04751 0.00000 -0.00003 0.00004 0.00001 -1.04750 D26 3.14129 0.00000 0.00001 0.00005 0.00006 3.14136 D27 1.04691 0.00000 -0.00001 0.00003 0.00002 1.04693 D28 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14143 D29 -1.04731 0.00000 0.00001 -0.00003 -0.00002 -1.04733 D30 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D31 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D32 1.04708 0.00000 0.00000 -0.00002 -0.00001 1.04707 D33 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D34 1.04703 0.00000 0.00000 -0.00001 -0.00001 1.04702 D35 3.14148 0.00000 0.00001 -0.00003 -0.00002 3.14146 D36 -1.04734 0.00000 0.00000 0.00000 0.00000 -1.04734 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000151 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-1.616625D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948364 0.694221 0.011542 2 1 0 -2.331390 1.718200 0.017527 3 1 0 -2.331272 0.175892 -0.871629 4 1 0 -2.300058 0.177189 0.908367 5 6 0 0.490478 -0.993459 -0.029702 6 6 0 0.490156 1.576429 1.451302 7 1 0 1.583592 -0.990942 -0.048986 8 1 0 0.151284 -1.518803 0.867085 9 1 0 0.119887 -1.520645 -0.912903 10 1 0 0.150538 1.064104 2.355445 11 1 0 1.583285 1.591732 1.439933 12 1 0 0.119696 2.604952 1.464268 13 6 0 0.438216 1.573807 -1.514390 14 1 0 1.531067 1.589461 -1.541047 15 1 0 0.067573 1.059705 -2.405235 16 1 0 0.067169 2.602210 -1.516439 17 15 0 -0.132364 0.712764 -0.020367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093287 1.780257 0.000000 4 H 1.093300 1.780251 1.780271 0.000000 5 C 2.966128 3.913855 3.168359 3.168198 0.000000 6 C 2.966071 3.168111 3.913818 3.168271 2.966091 7 H 3.913841 4.761403 4.167062 4.166989 1.093287 8 H 3.168273 4.166967 3.472493 2.981136 1.093282 9 H 3.168264 4.167083 2.981296 3.472147 1.093301 10 H 3.167978 3.471839 4.166811 2.980951 3.168288 11 H 3.913870 4.167003 4.761479 4.166995 3.168165 12 H 3.168309 2.981142 4.167013 3.472502 3.913820 13 C 2.966127 3.168334 3.168182 3.913878 2.966123 14 H 3.913877 4.167049 4.167009 4.761477 3.168353 15 H 3.168343 3.472523 2.981196 4.167070 3.168199 16 H 3.168206 2.981210 3.472077 4.167035 3.913874 17 P 1.816375 2.418274 2.418279 2.418323 1.816374 6 7 8 9 10 6 C 0.000000 7 H 3.168259 0.000000 8 H 3.168061 1.780261 0.000000 9 H 3.913878 1.780272 1.780266 0.000000 10 H 1.093294 3.472484 2.981045 4.167010 0.000000 11 H 1.093296 2.981122 3.471918 4.167046 1.780258 12 H 1.093283 4.166939 4.166892 4.761460 1.780270 13 C 2.966149 3.168159 3.913821 3.168399 3.913845 14 H 3.168252 2.981188 4.167038 3.472571 4.167075 15 H 3.913880 3.472084 4.166988 2.981274 4.761405 16 H 3.168380 4.166977 4.761409 4.167130 4.167038 17 P 1.816386 2.418251 2.418248 2.418340 2.418255 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168522 3.168142 0.000000 14 H 2.981439 3.472047 1.093288 0.000000 15 H 4.167224 4.166960 1.093289 1.780245 0.000000 16 H 3.472724 2.981172 1.093295 1.780243 1.780247 17 P 2.418370 2.418274 1.816332 2.418278 2.418251 16 17 16 H 0.000000 17 P 2.418275 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637505 -1.285229 1.113977 2 1 0 -0.616943 -2.256566 0.612620 3 1 0 -0.020830 -1.336516 2.015286 4 1 0 -1.667108 -1.053596 1.399583 5 6 0 -0.039936 1.607565 0.844594 6 6 0 -1.032735 0.074348 -1.492347 7 1 0 0.342601 2.387065 0.180273 8 1 0 -1.066587 1.853820 1.128520 9 1 0 0.579541 1.571143 1.744721 10 1 0 -2.064419 0.312510 -1.219953 11 1 0 -0.655641 0.846311 -2.168489 12 1 0 -1.013802 -0.890046 -2.006986 13 6 0 1.710119 -0.396668 -0.466221 14 1 0 2.101403 0.372611 -1.137328 15 1 0 2.338658 -0.443163 0.427120 16 1 0 1.742815 -1.363607 -0.975391 17 15 0 0.000044 -0.000004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091341 3.3090881 3.3090164 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6825507573 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975327 0.036737 -0.037127 -0.214499 Ang= 25.51 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008949 A.U. after 6 cycles NFock= 6 Conv=0.66D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001388 -0.000000305 -0.000002574 2 1 -0.000000296 0.000001970 0.000000711 3 1 -0.000004293 -0.000000905 -0.000000586 4 1 0.000001530 0.000001091 -0.000006418 5 6 -0.000001384 0.000001052 -0.000011533 6 6 -0.000001097 -0.000011990 -0.000008592 7 1 0.000003337 -0.000003949 0.000000784 8 1 0.000000915 -0.000011454 0.000004543 9 1 0.000001760 0.000006672 0.000005589 10 1 -0.000000977 0.000000408 -0.000004671 11 1 -0.000003723 -0.000000646 -0.000003902 12 1 0.000001288 0.000007898 0.000007586 13 6 0.000000746 0.000010645 -0.000013324 14 1 0.000002633 -0.000001222 0.000001076 15 1 -0.000000329 -0.000001193 -0.000003670 16 1 -0.000000364 -0.000000358 -0.000002195 17 15 0.000001640 0.000002287 0.000037176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037176 RMS 0.000007107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019474 RMS 0.000004592 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.49D-07 DEPred=-1.62D-09 R= 5.87D+02 Trust test= 5.87D+02 RLast= 2.13D-04 DXMaxT set to 8.91D-02 ITU= 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01653 0.04909 0.05117 0.05513 0.06230 Eigenvalues --- 0.08105 0.08495 0.08518 0.08605 0.08647 Eigenvalues --- 0.08735 0.08817 0.08858 0.09318 0.10359 Eigenvalues --- 0.10975 0.13841 0.15426 0.15970 0.15979 Eigenvalues --- 0.16005 0.16119 0.16241 0.16534 0.20575 Eigenvalues --- 0.21174 0.24603 0.26526 0.27733 0.28850 Eigenvalues --- 0.31847 0.31916 0.31924 0.32083 0.32284 Eigenvalues --- 0.33775 0.35472 0.35964 0.37434 0.37820 Eigenvalues --- 0.41757 0.59564 0.75461 0.77765 0.96372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.33718 0.11012 0.33172 0.14462 0.07635 Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R2 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R4 3.43245 0.00000 0.00000 0.00001 0.00000 3.43245 R5 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R6 2.06600 0.00001 0.00002 0.00000 0.00002 2.06602 R7 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R8 3.43245 0.00001 0.00001 0.00000 0.00001 3.43246 R9 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R10 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R11 2.06601 0.00001 0.00002 0.00000 0.00001 2.06602 R12 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43247 R13 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R14 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R15 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R16 3.43237 0.00002 0.00006 0.00002 0.00008 3.43245 A1 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A2 1.90259 0.00000 0.00000 0.00000 -0.00001 1.90259 A3 1.91857 0.00000 0.00001 -0.00001 0.00000 1.91857 A4 1.90262 0.00000 -0.00002 0.00000 -0.00001 1.90261 A5 1.91858 0.00001 0.00003 -0.00001 0.00001 1.91859 A6 1.91862 0.00000 -0.00001 0.00002 0.00001 1.91863 A7 1.90263 -0.00001 -0.00004 0.00001 -0.00003 1.90260 A8 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A9 1.91854 0.00000 0.00003 -0.00001 0.00002 1.91856 A10 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A11 1.91854 0.00001 0.00007 0.00001 0.00008 1.91862 A12 1.91864 -0.00001 -0.00005 0.00000 -0.00005 1.91859 A13 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A14 1.90263 0.00000 -0.00002 0.00000 -0.00002 1.90262 A15 1.91853 0.00000 0.00001 0.00000 0.00001 1.91854 A16 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90259 A17 1.91867 -0.00001 -0.00003 0.00001 -0.00003 1.91864 A18 1.91856 0.00001 0.00005 -0.00001 0.00004 1.91860 A19 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A20 1.90259 0.00000 0.00003 -0.00001 0.00001 1.90260 A21 1.91862 0.00000 -0.00002 0.00001 -0.00001 1.91861 A22 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A23 1.91859 0.00000 0.00002 -0.00001 0.00002 1.91861 A24 1.91861 0.00000 -0.00003 0.00002 -0.00001 1.91860 A25 1.91063 0.00000 0.00004 0.00000 0.00004 1.91067 A26 1.91057 0.00000 0.00003 0.00000 0.00004 1.91061 A27 1.91067 0.00000 -0.00002 -0.00002 -0.00004 1.91063 A28 1.91059 0.00000 0.00001 0.00001 0.00002 1.91061 A29 1.91066 0.00000 -0.00004 0.00000 -0.00004 1.91062 A30 1.91068 0.00000 -0.00002 0.00000 -0.00002 1.91066 D1 3.14138 0.00000 0.00003 0.00001 0.00005 3.14142 D2 1.04707 0.00000 -0.00003 0.00000 -0.00003 1.04704 D3 -1.04736 0.00000 -0.00001 0.00000 -0.00001 -1.04736 D4 -1.04742 0.00000 0.00004 0.00000 0.00004 -1.04738 D5 3.14146 0.00000 -0.00002 -0.00002 -0.00003 3.14143 D6 1.04703 0.00000 0.00000 -0.00001 -0.00001 1.04702 D7 1.04700 0.00000 0.00004 0.00001 0.00004 1.04704 D8 -1.04730 0.00000 -0.00002 -0.00001 -0.00003 -1.04734 D9 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D10 3.14151 0.00000 -0.00006 0.00000 -0.00006 3.14144 D11 -1.04738 0.00000 0.00001 0.00001 0.00002 -1.04736 D12 1.04706 0.00000 -0.00004 0.00002 -0.00002 1.04704 D13 -1.04732 0.00000 -0.00004 0.00000 -0.00004 -1.04736 D14 1.04698 0.00000 0.00003 0.00001 0.00004 1.04702 D15 3.14142 0.00000 -0.00002 0.00003 0.00001 3.14142 D16 1.04709 0.00000 -0.00004 0.00000 -0.00004 1.04706 D17 3.14139 0.00000 0.00003 0.00002 0.00004 3.14143 D18 -1.04736 0.00000 -0.00001 0.00003 0.00001 -1.04735 D19 1.04687 0.00000 0.00001 0.00003 0.00004 1.04691 D20 -1.04746 0.00000 -0.00006 0.00002 -0.00005 -1.04751 D21 3.14129 0.00000 -0.00001 0.00001 0.00000 3.14129 D22 3.14126 0.00000 0.00000 0.00003 0.00004 3.14130 D23 1.04693 0.00000 -0.00007 0.00002 -0.00005 1.04688 D24 -1.04750 0.00000 -0.00001 0.00001 0.00000 -1.04750 D25 -1.04750 0.00000 0.00000 0.00003 0.00003 -1.04747 D26 3.14136 0.00000 -0.00007 0.00002 -0.00006 3.14130 D27 1.04693 0.00000 -0.00002 0.00001 -0.00001 1.04692 D28 3.14143 0.00000 0.00001 0.00000 0.00000 3.14143 D29 -1.04733 0.00000 0.00001 -0.00001 0.00000 -1.04733 D30 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04705 D31 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D32 1.04707 0.00000 0.00000 -0.00001 -0.00001 1.04707 D33 3.14146 0.00000 -0.00002 0.00001 -0.00001 3.14145 D34 1.04702 0.00000 0.00000 0.00000 0.00000 1.04703 D35 3.14146 0.00000 0.00001 -0.00001 0.00000 3.14145 D36 -1.04734 0.00000 -0.00001 0.00000 -0.00001 -1.04735 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000209 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-1.590073D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948388 0.694230 0.011533 2 1 0 -2.331403 1.718217 0.017498 3 1 0 -2.331288 0.175904 -0.871646 4 1 0 -2.300132 0.177212 0.908340 5 6 0 0.490496 -0.993465 -0.029695 6 6 0 0.490159 1.576446 1.451321 7 1 0 1.583614 -0.990944 -0.049009 8 1 0 0.151358 -1.518914 0.867064 9 1 0 0.119890 -1.520586 -0.912918 10 1 0 0.150560 1.064153 2.355486 11 1 0 1.583285 1.591728 1.439909 12 1 0 0.119728 2.604987 1.464299 13 6 0 0.438207 1.573791 -1.514385 14 1 0 1.531062 1.589438 -1.541031 15 1 0 0.067577 1.059684 -2.405240 16 1 0 0.067151 2.602190 -1.516440 17 15 0 -0.132385 0.712747 -0.020314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093289 1.780255 0.000000 4 H 1.093295 1.780245 1.780259 0.000000 5 C 2.966171 3.913894 3.168402 3.168281 0.000000 6 C 2.966109 3.168148 3.913854 3.168344 2.966117 7 H 3.913887 4.761442 4.167099 4.167084 1.093291 8 H 3.168418 4.167119 3.472614 2.981334 1.093292 9 H 3.168248 4.167056 2.981284 3.472176 1.093293 10 H 3.168050 3.471906 4.166886 2.981071 3.168349 11 H 3.913882 4.167017 4.761483 4.167055 3.168146 12 H 3.168378 2.981215 4.167081 3.472593 3.913865 13 C 2.966124 3.168322 3.168170 3.913889 2.966116 14 H 3.913876 4.167041 4.167001 4.761496 3.168328 15 H 3.168354 3.472525 2.981196 4.167087 3.168201 16 H 3.168187 2.981180 3.472050 4.167026 3.913869 17 P 1.816377 2.418280 2.418293 2.418331 1.816378 6 7 8 9 10 6 C 0.000000 7 H 3.168300 0.000000 8 H 3.168185 1.780252 0.000000 9 H 3.913864 1.780266 1.780261 0.000000 10 H 1.093291 3.472558 2.981213 4.167047 0.000000 11 H 1.093293 2.981119 3.471982 4.166991 1.780258 12 H 1.093290 4.166986 4.167043 4.761461 1.780262 13 C 2.966162 3.168146 3.913873 3.168321 3.913869 14 H 3.168252 2.981151 4.167056 3.472489 4.167080 15 H 3.913909 3.472069 4.167033 2.981200 4.761452 16 H 3.168389 4.166968 4.761479 4.167049 4.167052 17 P 1.816383 2.418271 2.418317 2.418297 2.418258 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168498 3.168177 0.000000 14 H 2.981398 3.472061 1.093292 0.000000 15 H 4.167207 4.167015 1.093296 1.780249 0.000000 16 H 3.472706 2.981203 1.093294 1.780254 1.780250 17 P 2.418343 2.418307 1.816375 2.418310 2.418310 16 17 16 H 0.000000 17 P 2.418306 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 -1.226087 -0.856107 1.031030 2 1 0 -1.896113 -1.446558 0.400382 3 1 0 -0.720692 -1.522360 1.735277 4 1 0 -1.816062 -0.126315 1.591945 5 6 0 1.105848 0.976773 1.059365 6 6 0 -0.852483 1.102592 -1.164812 7 1 0 1.847422 1.495415 0.445880 8 1 0 0.527705 1.716051 1.620174 9 1 0 1.623010 0.320000 1.763979 10 1 0 -1.440847 1.842154 -0.615119 11 1 0 -0.120969 1.622289 -1.789385 12 1 0 -1.520320 0.521926 -1.806764 13 6 0 0.972719 -1.223247 -0.925587 14 1 0 1.713454 -0.715649 -1.549241 15 1 0 1.489434 -1.891136 -0.231161 16 1 0 0.313943 -1.815828 -1.566018 17 15 0 0.000004 -0.000004 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090811 3.3090639 3.3089653 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810423348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.927324 -0.114134 -0.089869 0.344917 Ang= -43.96 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011749 A.U. after 6 cycles NFock= 6 Conv=0.75D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002148 0.000001482 0.000002447 2 1 0.000004933 0.000005564 0.000000473 3 1 -0.000004787 -0.000004725 0.000001480 4 1 0.000002774 -0.000002708 -0.000002409 5 6 -0.000004799 0.000001066 0.000007602 6 6 0.000001939 0.000001248 -0.000002415 7 1 0.000002929 0.000001949 0.000003465 8 1 -0.000007881 0.000006460 -0.000001447 9 1 0.000001258 -0.000009934 0.000004835 10 1 0.000007785 0.000008529 0.000007992 11 1 -0.000001840 -0.000006762 -0.000005954 12 1 -0.000003052 -0.000001534 0.000004448 13 6 -0.000007331 -0.000006454 -0.000001356 14 1 -0.000000200 -0.000003133 -0.000005805 15 1 0.000002042 0.000004514 0.000005780 16 1 -0.000003206 -0.000002358 -0.000000829 17 15 0.000011584 0.000006796 -0.000018306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018306 RMS 0.000005473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017467 RMS 0.000005522 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.80D-06 DEPred=-1.59D-09 R= 1.76D+03 TightC=F SS= 1.41D+00 RLast= 2.50D-04 DXNew= 1.4992D-01 7.4869D-04 Trust test= 1.76D+03 RLast= 2.50D-04 DXMaxT set to 8.91D-02 ITU= 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.01630 0.04957 0.05154 0.05827 Eigenvalues --- 0.07430 0.08512 0.08544 0.08659 0.08668 Eigenvalues --- 0.08782 0.08899 0.09080 0.09229 0.10209 Eigenvalues --- 0.11893 0.12697 0.14412 0.15566 0.15906 Eigenvalues --- 0.15982 0.16065 0.16136 0.16673 0.18280 Eigenvalues --- 0.24415 0.24633 0.25771 0.29614 0.31324 Eigenvalues --- 0.31684 0.31910 0.31924 0.31939 0.33047 Eigenvalues --- 0.35555 0.35787 0.37005 0.37542 0.39129 Eigenvalues --- 0.62983 0.76910 0.81435 1.04491 2.04305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.26704551D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92210 0.43030 -0.27322 0.32532 -0.40450 Iteration 1 RMS(Cart)= 0.00005952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R3 2.06603 0.00000 0.00001 0.00000 0.00000 2.06603 R4 3.43245 0.00000 0.00000 0.00001 0.00002 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R7 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R8 3.43246 0.00000 0.00000 0.00001 0.00001 3.43246 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R11 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R12 3.43247 0.00001 0.00000 0.00000 0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 -0.00001 -0.00001 0.00001 0.00000 2.06603 R15 2.06603 0.00000 0.00001 0.00001 0.00002 2.06604 R16 3.43245 0.00000 -0.00004 0.00005 0.00000 3.43245 A1 1.90261 0.00000 0.00001 0.00000 0.00001 1.90262 A2 1.90259 0.00001 0.00000 0.00000 -0.00001 1.90258 A3 1.91857 -0.00001 0.00000 0.00000 0.00000 1.91857 A4 1.90261 0.00000 0.00001 0.00000 0.00001 1.90262 A5 1.91859 0.00001 -0.00002 -0.00002 -0.00003 1.91856 A6 1.91863 0.00000 -0.00001 0.00002 0.00001 1.91865 A7 1.90260 0.00001 0.00002 0.00000 0.00002 1.90262 A8 1.90262 0.00000 0.00000 0.00000 -0.00001 1.90261 A9 1.91856 0.00000 -0.00001 0.00000 -0.00001 1.91855 A10 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A11 1.91862 -0.00001 -0.00007 0.00000 -0.00006 1.91855 A12 1.91859 0.00002 0.00006 0.00002 0.00007 1.91866 A13 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A14 1.90262 -0.00001 0.00001 0.00000 0.00001 1.90263 A15 1.91854 0.00002 0.00000 0.00001 0.00001 1.91854 A16 1.90259 0.00001 0.00001 0.00000 0.00001 1.90261 A17 1.91864 -0.00001 0.00001 0.00000 0.00001 1.91866 A18 1.91860 0.00000 -0.00003 0.00000 -0.00003 1.91857 A19 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A20 1.90260 0.00000 -0.00002 -0.00003 -0.00005 1.90255 A21 1.91861 0.00000 0.00001 0.00003 0.00004 1.91865 A22 1.90259 0.00000 0.00000 -0.00001 -0.00002 1.90257 A23 1.91861 0.00000 -0.00002 -0.00002 -0.00004 1.91857 A24 1.91860 -0.00001 0.00002 0.00003 0.00006 1.91866 A25 1.91067 0.00000 -0.00003 -0.00001 -0.00004 1.91063 A26 1.91061 0.00001 -0.00003 0.00000 -0.00003 1.91058 A27 1.91063 -0.00001 0.00003 -0.00002 0.00001 1.91064 A28 1.91061 -0.00001 -0.00003 -0.00001 -0.00003 1.91058 A29 1.91062 0.00001 0.00005 0.00001 0.00005 1.91067 A30 1.91066 0.00000 0.00002 0.00003 0.00005 1.91071 D1 3.14142 -0.00001 -0.00005 -0.00001 -0.00005 3.14137 D2 1.04704 0.00000 0.00002 0.00001 0.00003 1.04708 D3 -1.04736 0.00000 0.00000 -0.00002 -0.00001 -1.04738 D4 -1.04738 -0.00001 -0.00005 -0.00002 -0.00006 -1.04744 D5 3.14143 0.00000 0.00003 0.00000 0.00002 3.14145 D6 1.04702 0.00000 0.00000 -0.00002 -0.00002 1.04700 D7 1.04704 -0.00001 -0.00004 -0.00001 -0.00006 1.04699 D8 -1.04734 0.00000 0.00003 0.00000 0.00003 -1.04731 D9 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14143 D10 3.14144 0.00000 0.00006 0.00002 0.00008 3.14153 D11 -1.04736 0.00000 -0.00001 0.00001 0.00000 -1.04737 D12 1.04704 0.00001 0.00002 0.00004 0.00007 1.04711 D13 -1.04736 0.00000 0.00004 0.00002 0.00006 -1.04730 D14 1.04702 0.00000 -0.00003 0.00001 -0.00002 1.04699 D15 3.14142 0.00000 0.00000 0.00004 0.00004 3.14147 D16 1.04706 0.00000 0.00003 0.00002 0.00005 1.04711 D17 3.14143 0.00000 -0.00004 0.00001 -0.00003 3.14140 D18 -1.04735 0.00000 -0.00001 0.00004 0.00004 -1.04731 D19 1.04691 0.00000 -0.00002 0.00002 -0.00001 1.04690 D20 -1.04751 0.00001 0.00005 0.00003 0.00008 -1.04742 D21 3.14129 0.00000 0.00000 0.00001 0.00001 3.14131 D22 3.14130 0.00000 -0.00002 0.00001 -0.00001 3.14129 D23 1.04688 0.00000 0.00005 0.00003 0.00008 1.04697 D24 -1.04750 0.00000 0.00000 0.00001 0.00001 -1.04749 D25 -1.04747 0.00000 -0.00002 0.00002 0.00000 -1.04748 D26 3.14130 0.00001 0.00005 0.00003 0.00009 3.14139 D27 1.04692 0.00000 0.00000 0.00001 0.00001 1.04693 D28 3.14143 0.00000 -0.00001 0.00001 0.00001 3.14144 D29 -1.04733 0.00000 -0.00001 0.00000 -0.00001 -1.04733 D30 1.04705 0.00000 0.00000 0.00001 0.00001 1.04707 D31 -1.04736 0.00000 0.00000 0.00001 0.00001 -1.04735 D32 1.04707 0.00000 0.00000 0.00000 -0.00001 1.04706 D33 3.14145 0.00000 0.00001 0.00001 0.00001 3.14146 D34 1.04703 0.00000 0.00000 0.00001 0.00000 1.04703 D35 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D36 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000185 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-2.222475D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948364 0.694227 0.011540 2 1 0 -2.331393 1.718207 0.017531 3 1 0 -2.331242 0.175914 -0.871651 4 1 0 -2.300095 0.177188 0.908342 5 6 0 0.490480 -0.993465 -0.029678 6 6 0 0.490161 1.576416 1.451333 7 1 0 1.583598 -0.990961 -0.048934 8 1 0 0.151265 -1.518827 0.867095 9 1 0 0.119918 -1.520661 -0.912881 10 1 0 0.150570 1.064077 2.355477 11 1 0 1.583290 1.591727 1.439942 12 1 0 0.119691 2.604937 1.464332 13 6 0 0.438204 1.573828 -1.514425 14 1 0 1.531058 1.589500 -1.541129 15 1 0 0.067539 1.059701 -2.405253 16 1 0 0.067167 2.602242 -1.516522 17 15 0 -0.132354 0.712769 -0.020349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093284 1.780256 0.000000 4 H 1.093297 1.780243 1.780266 0.000000 5 C 2.966136 3.913868 3.168356 3.168220 0.000000 6 C 2.966086 3.168132 3.913818 3.168313 2.966089 7 H 3.913856 4.761424 4.167065 4.167016 1.093290 8 H 3.168284 4.166982 3.472496 2.981164 1.093286 9 H 3.168292 4.167116 2.981317 3.472177 1.093297 10 H 3.168020 3.471890 4.166842 2.981028 3.168277 11 H 3.913875 4.167012 4.761464 4.167037 3.168160 12 H 3.168323 2.981164 4.167018 3.472529 3.913828 13 C 2.966139 3.168345 3.168146 3.913910 2.966176 14 H 3.913908 4.167076 4.166988 4.761541 3.168437 15 H 3.168332 3.472519 2.981134 4.167066 3.168237 16 H 3.168259 2.981263 3.472073 4.167108 3.913951 17 P 1.816385 2.418287 2.418271 2.418350 1.816382 6 7 8 9 10 6 C 0.000000 7 H 3.168254 0.000000 8 H 3.168078 1.780261 0.000000 9 H 3.913882 1.780265 1.780253 0.000000 10 H 1.093293 3.472455 2.981052 4.167010 0.000000 11 H 1.093296 2.981113 3.471944 4.167036 1.780255 12 H 1.093285 4.166951 4.166908 4.761480 1.780265 13 C 2.966215 3.168238 3.913884 3.168441 3.913914 14 H 3.168354 2.981306 4.167141 3.472623 4.167176 15 H 3.913932 3.472159 4.167022 2.981305 4.761456 16 H 3.168502 4.167072 4.761503 4.167193 4.167167 17 P 1.816386 2.418265 2.418268 2.418360 2.418266 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 C 3.168568 3.168222 0.000000 14 H 2.981529 3.472155 1.093292 0.000000 15 H 4.167262 4.167033 1.093295 1.780249 0.000000 16 H 3.472815 2.981317 1.093302 1.780233 1.780247 17 P 2.418357 2.418285 1.816376 2.418340 2.418282 16 17 16 H 0.000000 17 P 2.418357 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 -0.061935 -1.427578 1.121322 2 1 0 0.301890 -2.321243 0.607242 3 1 0 0.564800 -1.240688 1.997419 4 1 0 -1.090594 -1.599415 1.449392 5 6 0 -0.607025 1.476829 0.865867 6 6 0 -1.044538 -0.323593 -1.450325 7 1 0 -0.572836 2.341151 0.197240 8 1 0 -1.638527 1.319664 1.192325 9 1 0 0.016643 1.678552 1.740879 10 1 0 -2.078138 -0.490148 -1.135334 11 1 0 -1.012980 0.531663 -2.130647 12 1 0 -0.685395 -1.211481 -1.977527 13 6 0 1.713446 0.274327 -0.536846 14 1 0 1.759380 1.132448 -1.212720 15 1 0 2.348990 0.470071 0.330945 16 1 0 2.086588 -0.610704 -1.059144 17 15 0 0.000033 0.000015 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091260 3.3090109 3.3089283 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6805230835 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.845972 0.085472 0.092238 -0.518187 Ang= 64.45 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008711 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013239 0.000005915 0.000002952 2 1 -0.000001973 0.000002741 -0.000003162 3 1 -0.000009980 -0.000003675 -0.000003408 4 1 0.000009164 0.000002591 -0.000003681 5 6 0.000002696 0.000019461 0.000000912 6 6 0.000005859 0.000011194 0.000004648 7 1 -0.000000143 -0.000001815 0.000002609 8 1 0.000001926 0.000000038 0.000003491 9 1 0.000001823 0.000000520 0.000002748 10 1 0.000003439 0.000006595 0.000008374 11 1 -0.000001647 0.000003877 -0.000000644 12 1 -0.000002414 0.000002610 0.000000887 13 6 -0.000001132 0.000008879 -0.000005341 14 1 -0.000001197 -0.000005178 0.000004827 15 1 0.000002649 0.000001120 0.000000543 16 1 -0.000002122 -0.000008077 0.000005566 17 15 -0.000020186 -0.000046797 -0.000021321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046797 RMS 0.000009449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024085 RMS 0.000005772 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 3.04D-06 DEPred=-2.22D-10 R=-1.37D+04 Trust test=-1.37D+04 RLast= 3.00D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.02160 0.04883 0.05102 0.05860 Eigenvalues --- 0.06598 0.08458 0.08533 0.08657 0.08709 Eigenvalues --- 0.08779 0.08810 0.08988 0.09150 0.10699 Eigenvalues --- 0.12029 0.13335 0.15011 0.15594 0.15873 Eigenvalues --- 0.16006 0.16097 0.16892 0.18563 0.19951 Eigenvalues --- 0.23276 0.26555 0.28636 0.29984 0.30868 Eigenvalues --- 0.31721 0.31908 0.31927 0.32310 0.34529 Eigenvalues --- 0.35452 0.36458 0.37455 0.38749 0.40346 Eigenvalues --- 0.48642 0.54546 0.80322 0.89624 1.55400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.74069623D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.24368 -0.01870 0.19255 -0.04575 0.62822 Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00001 2.06602 R2 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R3 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R4 3.43247 -0.00001 -0.00002 0.00000 -0.00002 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06601 0.00000 0.00001 0.00000 0.00001 2.06603 R7 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R8 3.43246 -0.00001 -0.00001 -0.00001 -0.00002 3.43245 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R11 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R12 3.43247 0.00002 -0.00001 0.00000 -0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R16 3.43245 -0.00001 -0.00001 0.00002 0.00001 3.43246 A1 1.90262 -0.00001 -0.00001 0.00000 -0.00001 1.90261 A2 1.90258 0.00000 0.00000 0.00001 0.00002 1.90260 A3 1.91857 0.00000 0.00001 -0.00002 -0.00001 1.91856 A4 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A5 1.91856 0.00001 0.00004 0.00001 0.00004 1.91860 A6 1.91865 -0.00001 -0.00003 -0.00001 -0.00004 1.91861 A7 1.90262 0.00000 -0.00002 0.00001 -0.00001 1.90261 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90262 A9 1.91855 0.00000 0.00002 -0.00001 0.00001 1.91855 A10 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A11 1.91855 0.00000 0.00004 0.00000 0.00004 1.91860 A12 1.91866 0.00000 -0.00005 0.00000 -0.00005 1.91861 A13 1.90260 -0.00001 0.00001 0.00000 0.00001 1.90261 A14 1.90263 -0.00001 -0.00001 0.00000 -0.00001 1.90262 A15 1.91854 0.00001 0.00000 0.00000 0.00000 1.91854 A16 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A17 1.91866 0.00000 -0.00002 0.00000 -0.00002 1.91864 A18 1.91857 0.00000 0.00003 -0.00001 0.00003 1.91860 A19 1.90259 0.00000 0.00000 0.00001 0.00002 1.90261 A20 1.90255 0.00001 0.00005 0.00000 0.00004 1.90260 A21 1.91865 -0.00001 -0.00004 -0.00001 -0.00005 1.91860 A22 1.90257 0.00000 0.00002 0.00000 0.00002 1.90260 A23 1.91857 0.00001 0.00003 -0.00002 0.00001 1.91859 A24 1.91866 -0.00001 -0.00006 0.00001 -0.00005 1.91861 A25 1.91063 0.00001 0.00003 0.00001 0.00004 1.91067 A26 1.91058 0.00000 0.00002 -0.00001 0.00001 1.91059 A27 1.91064 0.00000 0.00001 -0.00003 -0.00001 1.91062 A28 1.91058 0.00000 0.00001 0.00001 0.00002 1.91060 A29 1.91067 0.00000 -0.00003 0.00001 -0.00003 1.91065 A30 1.91071 -0.00001 -0.00004 0.00001 -0.00004 1.91067 D1 3.14137 0.00000 0.00003 0.00000 0.00002 3.14139 D2 1.04708 -0.00001 -0.00002 -0.00002 -0.00004 1.04704 D3 -1.04738 0.00000 0.00001 0.00000 0.00001 -1.04737 D4 -1.04744 0.00000 0.00004 -0.00001 0.00003 -1.04741 D5 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14142 D6 1.04700 0.00001 0.00003 -0.00001 0.00002 1.04702 D7 1.04699 0.00000 0.00003 0.00000 0.00003 1.04702 D8 -1.04731 0.00000 -0.00001 -0.00001 -0.00003 -1.04733 D9 3.14143 0.00001 0.00002 0.00000 0.00002 3.14145 D10 3.14153 0.00000 -0.00006 0.00002 -0.00004 3.14148 D11 -1.04737 0.00000 -0.00001 0.00002 0.00001 -1.04736 D12 1.04711 0.00000 -0.00007 0.00004 -0.00003 1.04707 D13 -1.04730 0.00000 -0.00005 0.00002 -0.00003 -1.04733 D14 1.04699 0.00000 0.00000 0.00003 0.00003 1.04702 D15 3.14147 0.00000 -0.00006 0.00004 -0.00002 3.14145 D16 1.04711 0.00000 -0.00004 0.00002 -0.00002 1.04709 D17 3.14140 0.00000 0.00001 0.00003 0.00004 3.14143 D18 -1.04731 0.00000 -0.00006 0.00004 -0.00001 -1.04732 D19 1.04690 0.00000 -0.00002 0.00005 0.00003 1.04693 D20 -1.04742 0.00000 -0.00008 0.00003 -0.00004 -1.04747 D21 3.14131 0.00000 -0.00002 0.00002 0.00000 3.14130 D22 3.14129 0.00001 -0.00002 0.00005 0.00003 3.14132 D23 1.04697 0.00000 -0.00008 0.00004 -0.00004 1.04693 D24 -1.04749 0.00000 -0.00002 0.00002 0.00000 -1.04749 D25 -1.04748 0.00000 -0.00003 0.00005 0.00002 -1.04745 D26 3.14139 0.00000 -0.00008 0.00003 -0.00005 3.14134 D27 1.04693 0.00000 -0.00002 0.00002 -0.00001 1.04692 D28 3.14144 -0.00001 -0.00001 -0.00001 -0.00002 3.14142 D29 -1.04733 0.00000 0.00001 0.00000 0.00001 -1.04732 D30 1.04707 0.00000 -0.00002 0.00001 0.00000 1.04706 D31 -1.04735 0.00000 -0.00001 0.00000 -0.00002 -1.04737 D32 1.04706 0.00000 0.00001 0.00000 0.00001 1.04707 D33 3.14146 0.00000 -0.00002 0.00002 0.00000 3.14146 D34 1.04703 0.00000 0.00000 0.00000 -0.00001 1.04702 D35 3.14144 0.00000 0.00002 0.00000 0.00002 3.14146 D36 -1.04734 0.00000 -0.00001 0.00002 0.00001 -1.04734 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000149 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-1.823185D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948377 0.694235 0.011529 2 1 0 -2.331375 1.718229 0.017510 3 1 0 -2.331297 0.175921 -0.871652 4 1 0 -2.300093 0.177211 0.908338 5 6 0 0.490496 -0.993469 -0.029685 6 6 0 0.490152 1.576430 1.451319 7 1 0 1.583614 -0.990947 -0.048966 8 1 0 0.151322 -1.518892 0.867077 9 1 0 0.119920 -1.520612 -0.912906 10 1 0 0.150569 1.064118 2.355480 11 1 0 1.583278 1.591734 1.439898 12 1 0 0.119700 2.604965 1.464311 13 6 0 0.438201 1.573805 -1.514404 14 1 0 1.531054 1.589452 -1.541050 15 1 0 0.067555 1.059690 -2.405244 16 1 0 0.067149 2.602205 -1.516455 17 15 0 -0.132376 0.712743 -0.020330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093291 1.780259 0.000000 4 H 1.093290 1.780250 1.780264 0.000000 5 C 2.966167 3.913885 3.168422 3.168244 0.000000 6 C 2.966090 3.168112 3.913846 3.168297 2.966101 7 H 3.913881 4.761428 4.167124 4.167038 1.093291 8 H 3.168379 4.167074 3.472602 2.981259 1.093294 9 H 3.168277 4.167087 2.981341 3.472175 1.093291 10 H 3.168043 3.471889 4.166885 2.981035 3.168316 11 H 3.913864 4.166977 4.761479 4.167014 3.168141 12 H 3.168345 2.981158 4.167056 3.472534 3.913852 13 C 2.966121 3.168308 3.168174 3.913874 2.966146 14 H 3.913867 4.167020 4.167003 4.761472 3.168354 15 H 3.168333 3.472503 2.981181 4.167056 3.168221 16 H 3.168191 2.981171 3.472055 4.167020 3.913896 17 P 1.816376 2.418271 2.418301 2.418309 1.816374 6 7 8 9 10 6 C 0.000000 7 H 3.168271 0.000000 8 H 3.168148 1.780259 0.000000 9 H 3.913860 1.780263 1.780261 0.000000 10 H 1.093292 3.472502 2.981155 4.167027 0.000000 11 H 1.093293 2.981100 3.471976 4.166989 1.780259 12 H 1.093292 4.166970 4.166999 4.761464 1.780265 13 C 2.966179 3.168191 3.913889 3.168362 3.913887 14 H 3.168268 2.981197 4.167078 3.472515 4.167092 15 H 3.913910 3.472117 4.167036 2.981237 4.761450 16 H 3.168411 4.167005 4.761486 4.167095 4.167079 17 P 1.816383 2.418264 2.418299 2.418309 2.418263 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168505 3.168198 0.000000 14 H 2.981406 3.472086 1.093289 0.000000 15 H 4.167206 4.167020 1.093293 1.780255 0.000000 16 H 3.472711 2.981231 1.093293 1.780250 1.780252 17 P 2.418338 2.418306 1.816382 2.418307 2.418297 16 17 16 H 0.000000 17 P 2.418319 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309089 -1.367719 1.154561 2 1 0 0.775685 -2.203286 0.625974 3 1 0 0.975561 -1.036074 1.955255 4 1 0 -0.633743 -1.705575 1.592972 5 6 0 -0.775092 1.380528 0.890292 6 6 0 -1.107577 -0.564295 -1.324402 7 1 0 -0.964404 2.208446 0.201817 8 1 0 -1.723539 1.056591 1.327103 9 1 0 -0.114372 1.726169 1.689833 10 1 0 -2.057502 -0.898398 -0.898604 11 1 0 -1.298990 0.253765 -2.023993 12 1 0 -0.647912 -1.395575 -1.865668 13 6 0 1.573566 0.551473 -0.720453 14 1 0 1.396057 1.375067 -1.417206 15 1 0 2.246244 0.893087 0.070808 16 1 0 2.046847 -0.274336 -1.258351 17 15 0 0.000010 0.000013 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090972 3.3090687 3.3089491 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811079149 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994468 0.016375 -0.051436 -0.090112 Ang= 12.06 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009439 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000858 0.000004575 -0.000003575 2 1 -0.000002580 0.000000602 -0.000003029 3 1 -0.000001198 0.000000798 0.000001151 4 1 0.000003476 0.000001486 0.000003067 5 6 -0.000002417 -0.000008972 -0.000005637 6 6 0.000000253 -0.000011894 -0.000005598 7 1 0.000002849 -0.000011001 -0.000002145 8 1 0.000003636 -0.000002373 -0.000002553 9 1 -0.000001743 0.000002101 0.000000474 10 1 -0.000001691 0.000001785 -0.000000572 11 1 -0.000003045 -0.000005029 -0.000002527 12 1 0.000001280 0.000001751 0.000002585 13 6 -0.000001491 -0.000001621 0.000002770 14 1 0.000001378 -0.000001175 0.000003108 15 1 0.000001079 -0.000000381 -0.000002562 16 1 -0.000003623 -0.000000045 0.000003644 17 15 0.000002977 0.000029394 0.000011399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029394 RMS 0.000005700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019865 RMS 0.000004045 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.28D-07 DEPred=-1.82D-09 R= 3.99D+02 Trust test= 3.99D+02 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00684 0.01623 0.02990 0.04939 0.05450 Eigenvalues --- 0.06216 0.08402 0.08520 0.08640 0.08663 Eigenvalues --- 0.08703 0.08898 0.09053 0.09194 0.10377 Eigenvalues --- 0.11064 0.13062 0.14766 0.15083 0.15699 Eigenvalues --- 0.15997 0.16299 0.16681 0.18788 0.19968 Eigenvalues --- 0.23598 0.24586 0.28634 0.30429 0.31242 Eigenvalues --- 0.31749 0.31909 0.31923 0.32444 0.33932 Eigenvalues --- 0.34459 0.35949 0.37119 0.37654 0.38987 Eigenvalues --- 0.45661 0.58061 0.81871 0.95895 2.38302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.23303 0.29109 0.17586 -0.21414 0.51416 Iteration 1 RMS(Cart)= 0.00008207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00002 0.00001 2.06604 R2 2.06602 0.00000 0.00000 0.00002 0.00002 2.06604 R3 2.06602 0.00000 0.00001 -0.00004 -0.00003 2.06598 R4 3.43245 0.00000 0.00000 -0.00002 -0.00002 3.43244 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06603 0.00000 0.00000 0.00004 0.00003 2.06606 R7 2.06602 0.00000 0.00000 -0.00004 -0.00004 2.06598 R8 3.43245 0.00002 0.00001 -0.00004 -0.00004 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00004 0.00004 2.06606 R12 3.43247 -0.00001 0.00000 -0.00003 -0.00003 3.43243 R13 2.06602 0.00000 0.00000 -0.00002 -0.00001 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R16 3.43246 -0.00001 0.00000 -0.00010 -0.00010 3.43236 A1 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A2 1.90260 0.00000 -0.00001 0.00005 0.00004 1.90263 A3 1.91856 0.00001 0.00002 -0.00003 -0.00001 1.91855 A4 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A5 1.91860 0.00000 -0.00001 0.00011 0.00009 1.91870 A6 1.91861 -0.00001 0.00001 -0.00012 -0.00010 1.91851 A7 1.90261 -0.00001 -0.00001 -0.00002 -0.00003 1.90258 A8 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A9 1.91855 0.00001 0.00000 0.00008 0.00008 1.91863 A10 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90263 A11 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A12 1.91861 0.00000 0.00000 -0.00006 -0.00006 1.91855 A13 1.90261 0.00000 0.00000 0.00002 0.00002 1.90263 A14 1.90262 0.00000 0.00000 -0.00004 -0.00004 1.90258 A15 1.91854 0.00000 0.00000 -0.00004 -0.00004 1.91850 A16 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A17 1.91864 -0.00001 0.00000 -0.00001 0.00000 1.91863 A18 1.91860 0.00000 0.00000 0.00007 0.00007 1.91867 A19 1.90261 0.00000 -0.00002 0.00006 0.00004 1.90265 A20 1.90260 0.00000 0.00000 0.00001 0.00001 1.90260 A21 1.91860 0.00000 0.00001 -0.00002 -0.00001 1.91859 A22 1.90260 0.00000 -0.00001 0.00004 0.00003 1.90263 A23 1.91859 0.00000 0.00002 -0.00008 -0.00006 1.91852 A24 1.91861 -0.00001 0.00000 -0.00001 -0.00001 1.91861 A25 1.91067 0.00000 -0.00001 0.00000 -0.00001 1.91066 A26 1.91059 0.00000 0.00001 -0.00007 -0.00006 1.91053 A27 1.91062 0.00000 0.00002 -0.00005 -0.00003 1.91059 A28 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A29 1.91065 0.00000 -0.00001 0.00002 0.00002 1.91066 A30 1.91067 0.00000 0.00000 0.00010 0.00009 1.91076 D1 3.14139 0.00000 0.00000 -0.00004 -0.00003 3.14136 D2 1.04704 0.00000 0.00001 0.00000 0.00001 1.04705 D3 -1.04737 0.00000 0.00000 -0.00004 -0.00004 -1.04741 D4 -1.04741 0.00000 0.00000 -0.00001 0.00000 -1.04741 D5 3.14142 0.00000 0.00001 0.00004 0.00005 3.14147 D6 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04701 D7 1.04702 0.00000 0.00000 0.00000 -0.00001 1.04701 D8 -1.04733 0.00000 0.00000 0.00004 0.00004 -1.04729 D9 3.14145 0.00000 -0.00001 -0.00001 -0.00002 3.14143 D10 3.14148 0.00000 -0.00001 0.00006 0.00005 3.14154 D11 -1.04736 0.00000 -0.00001 -0.00002 -0.00003 -1.04739 D12 1.04707 0.00000 -0.00002 0.00011 0.00009 1.04717 D13 -1.04733 0.00000 -0.00001 0.00009 0.00008 -1.04725 D14 1.04702 0.00000 -0.00001 0.00001 -0.00001 1.04701 D15 3.14145 0.00000 -0.00002 0.00014 0.00011 3.14156 D16 1.04709 0.00000 -0.00001 0.00008 0.00006 1.04715 D17 3.14143 0.00000 -0.00001 -0.00001 -0.00002 3.14141 D18 -1.04732 0.00000 -0.00002 0.00012 0.00010 -1.04722 D19 1.04693 0.00000 -0.00003 0.00003 -0.00001 1.04692 D20 -1.04747 0.00000 -0.00002 0.00007 0.00005 -1.04742 D21 3.14130 0.00000 -0.00001 -0.00002 -0.00003 3.14128 D22 3.14132 0.00000 -0.00003 0.00003 -0.00001 3.14131 D23 1.04693 0.00000 -0.00002 0.00007 0.00004 1.04697 D24 -1.04749 0.00000 -0.00001 -0.00002 -0.00003 -1.04752 D25 -1.04745 0.00000 -0.00003 0.00006 0.00003 -1.04743 D26 3.14134 0.00000 -0.00002 0.00010 0.00008 3.14142 D27 1.04692 0.00000 -0.00001 0.00001 0.00000 1.04693 D28 3.14142 0.00000 0.00001 0.00000 0.00001 3.14144 D29 -1.04732 0.00000 0.00001 -0.00002 -0.00001 -1.04733 D30 1.04706 0.00000 0.00000 0.00006 0.00005 1.04712 D31 -1.04737 0.00000 0.00001 0.00001 0.00002 -1.04735 D32 1.04707 0.00000 0.00000 -0.00001 0.00000 1.04707 D33 3.14146 0.00000 -0.00001 0.00007 0.00006 3.14152 D34 1.04702 0.00000 0.00001 0.00001 0.00002 1.04704 D35 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D36 -1.04734 0.00000 -0.00001 0.00006 0.00006 -1.04728 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000347 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-1.750425D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948310 0.694267 0.011510 2 1 0 -2.331292 1.718275 0.017509 3 1 0 -2.331337 0.175950 -0.871636 4 1 0 -2.299909 0.177245 0.908343 5 6 0 0.490524 -0.993433 -0.029688 6 6 0 0.490111 1.576420 1.451329 7 1 0 1.583649 -0.991012 -0.048922 8 1 0 0.151283 -1.518875 0.867059 9 1 0 0.119961 -1.520504 -0.912933 10 1 0 0.150473 1.064043 2.355432 11 1 0 1.583235 1.591745 1.439961 12 1 0 0.119638 2.604969 1.464415 13 6 0 0.438177 1.573776 -1.514434 14 1 0 1.531023 1.589421 -1.541120 15 1 0 0.067457 1.059599 -2.405209 16 1 0 0.067125 2.602163 -1.516484 17 15 0 -0.132317 0.712769 -0.020361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093299 0.000000 3 H 1.093301 1.780265 0.000000 4 H 1.093272 1.780265 1.780257 0.000000 5 C 2.966132 3.913851 3.168475 3.168108 0.000000 6 C 2.966002 3.168008 3.913828 3.168081 2.966067 7 H 3.913892 4.761450 4.167226 4.166918 1.093297 8 H 3.168321 4.167020 3.472592 2.981086 1.093312 9 H 3.168210 4.167020 2.981363 3.472056 1.093272 10 H 3.167901 3.471752 4.166780 2.980747 3.168223 11 H 3.913790 4.166882 4.761495 4.166802 3.168127 12 H 3.168300 2.981077 4.167078 3.472357 3.913872 13 C 2.966035 3.168231 3.168172 3.913728 2.966104 14 H 3.913786 4.166942 4.167005 4.761319 3.168311 15 H 3.168172 3.472379 2.981089 4.166845 3.168126 16 H 3.168092 2.981073 3.472025 4.166877 3.913839 17 P 1.816366 2.418257 2.418374 2.418209 1.816354 6 7 8 9 10 6 C 0.000000 7 H 3.168325 0.000000 8 H 3.168127 1.780262 0.000000 9 H 3.913781 1.780241 1.780269 0.000000 10 H 1.093291 3.472486 2.981060 4.166896 0.000000 11 H 1.093291 2.981175 3.471982 4.166938 1.780270 12 H 1.093313 4.167084 4.167004 4.761440 1.780257 13 C 2.966219 3.168275 3.913861 3.168222 3.913881 14 H 3.168347 2.981285 4.167075 3.472369 4.167140 15 H 3.913902 3.472165 4.166929 2.981036 4.761367 16 H 3.168435 4.167072 4.761441 4.166948 4.167072 17 P 1.816365 2.418311 2.418302 2.418231 2.418213 11 12 13 14 15 11 H 0.000000 12 H 1.780264 0.000000 13 C 3.168586 3.168339 0.000000 14 H 2.981540 3.472260 1.093284 0.000000 15 H 4.167266 4.167120 1.093294 1.780277 0.000000 16 H 3.472766 2.981363 1.093282 1.780240 1.780264 17 P 2.418318 2.418359 1.816329 2.418249 2.418202 16 17 16 H 0.000000 17 P 2.418258 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 0.022198 -1.205171 1.358710 2 1 0 0.135253 -2.216162 0.958186 3 1 0 0.857544 -0.993134 2.031425 4 1 0 -0.912630 -1.147976 1.922687 5 6 0 -0.188536 1.674241 0.678628 6 6 0 -1.391525 -0.363872 -1.109239 7 1 0 -0.202742 2.406125 -0.133433 8 1 0 -1.124539 1.745919 1.239065 9 1 0 0.645609 1.901080 1.347948 10 1 0 -2.333459 -0.302803 -0.557590 11 1 0 -1.412198 0.357737 -1.930298 12 1 0 -1.285422 -1.370528 -1.522420 13 6 0 1.557837 -0.105230 -0.928057 14 1 0 1.552432 0.617462 -1.748396 15 1 0 2.400822 0.112748 -0.266881 16 1 0 1.678986 -1.110668 -1.339981 17 15 0 0.000033 0.000026 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092551 3.3091753 3.3089378 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6839810298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981830 0.084753 -0.053034 0.161286 Ang= 21.88 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008766 A.U. after 7 cycles NFock= 7 Conv=0.20D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017458 0.000009165 -0.000015363 2 1 0.000002540 -0.000005612 0.000001405 3 1 0.000004856 0.000001611 0.000006290 4 1 -0.000012911 -0.000001683 0.000010611 5 6 0.000006792 -0.000005150 0.000016622 6 6 0.000008410 0.000018854 0.000001483 7 1 -0.000003503 0.000000939 -0.000000561 8 1 0.000004154 0.000006053 -0.000012458 9 1 -0.000002513 -0.000012122 -0.000008861 10 1 0.000005840 0.000001135 0.000006858 11 1 -0.000000981 -0.000002456 0.000000026 12 1 0.000003027 -0.000013599 -0.000001850 13 6 0.000015536 0.000002040 -0.000009361 14 1 0.000004710 -0.000000667 -0.000004172 15 1 0.000003192 0.000004300 -0.000002840 16 1 0.000001028 0.000008441 -0.000003377 17 15 -0.000057635 -0.000011248 0.000015548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057635 RMS 0.000011475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030621 RMS 0.000006774 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 6.73D-07 DEPred=-1.75D-09 R=-3.84D+02 Trust test=-3.84D+02 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00628 0.03202 0.04847 0.05385 0.06063 Eigenvalues --- 0.08192 0.08372 0.08507 0.08585 0.08674 Eigenvalues --- 0.08831 0.08904 0.08964 0.09348 0.10625 Eigenvalues --- 0.12789 0.13853 0.13930 0.14693 0.15709 Eigenvalues --- 0.15735 0.16030 0.16964 0.18975 0.20128 Eigenvalues --- 0.22459 0.25181 0.27208 0.28648 0.30759 Eigenvalues --- 0.31710 0.31865 0.31930 0.32849 0.34074 Eigenvalues --- 0.35427 0.36000 0.37275 0.39334 0.40865 Eigenvalues --- 0.43537 0.58095 0.75704 0.85979 1.98371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.14207 0.51243 -0.12687 0.18921 0.28316 Iteration 1 RMS(Cart)= 0.00010312 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00001 -0.00001 -0.00001 -0.00002 2.06602 R2 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R3 2.06598 0.00001 0.00003 0.00000 0.00004 2.06602 R4 3.43244 -0.00001 0.00001 -0.00001 0.00000 3.43244 R5 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06606 -0.00001 -0.00003 0.00000 -0.00003 2.06603 R7 2.06598 0.00001 0.00004 -0.00001 0.00003 2.06601 R8 3.43241 0.00001 0.00003 0.00000 0.00003 3.43244 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R10 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R11 2.06606 -0.00001 -0.00004 0.00000 -0.00004 2.06603 R12 3.43243 0.00001 0.00003 -0.00002 0.00001 3.43245 R13 2.06601 0.00000 0.00001 0.00001 0.00002 2.06603 R14 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R15 2.06600 0.00001 0.00002 0.00000 0.00002 2.06602 R16 3.43236 0.00003 0.00006 0.00005 0.00011 3.43248 A1 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A2 1.90263 -0.00001 -0.00003 0.00000 -0.00004 1.90260 A3 1.91855 0.00000 0.00002 0.00002 0.00003 1.91858 A4 1.90262 0.00000 0.00000 -0.00004 -0.00004 1.90258 A5 1.91870 -0.00001 -0.00008 0.00007 -0.00002 1.91868 A6 1.91851 0.00001 0.00009 -0.00002 0.00007 1.91857 A7 1.90258 0.00000 0.00003 -0.00003 -0.00001 1.90258 A8 1.90260 0.00000 0.00002 -0.00003 -0.00001 1.90259 A9 1.91863 -0.00001 -0.00007 0.00004 -0.00003 1.91860 A10 1.90263 0.00000 -0.00001 -0.00003 -0.00004 1.90259 A11 1.91861 0.00000 -0.00002 0.00001 -0.00001 1.91860 A12 1.91855 0.00001 0.00005 0.00004 0.00009 1.91864 A13 1.90263 0.00000 -0.00002 0.00000 -0.00002 1.90261 A14 1.90258 0.00000 0.00004 -0.00004 0.00000 1.90258 A15 1.91850 0.00001 0.00003 0.00003 0.00006 1.91856 A16 1.90259 0.00000 0.00001 -0.00002 -0.00002 1.90257 A17 1.91863 0.00000 0.00001 -0.00002 -0.00001 1.91862 A18 1.91867 -0.00001 -0.00007 0.00006 -0.00001 1.91866 A19 1.90265 -0.00001 -0.00004 -0.00001 -0.00005 1.90260 A20 1.90260 0.00000 0.00000 0.00002 0.00001 1.90262 A21 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A22 1.90263 -0.00001 -0.00003 0.00000 -0.00003 1.90260 A23 1.91852 0.00001 0.00006 0.00003 0.00008 1.91861 A24 1.91861 0.00000 0.00000 -0.00002 -0.00002 1.91858 A25 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91065 A26 1.91053 0.00001 0.00005 0.00001 0.00006 1.91059 A27 1.91059 0.00001 0.00004 0.00003 0.00007 1.91066 A28 1.91060 0.00000 0.00000 -0.00002 -0.00001 1.91058 A29 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91066 A30 1.91076 -0.00001 -0.00009 -0.00002 -0.00011 1.91066 D1 3.14136 0.00000 0.00003 -0.00003 0.00001 3.14137 D2 1.04705 0.00000 -0.00001 0.00000 -0.00001 1.04705 D3 -1.04741 0.00000 0.00004 0.00000 0.00005 -1.04736 D4 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04740 D5 3.14147 0.00000 -0.00003 0.00003 0.00000 3.14147 D6 1.04701 0.00000 0.00001 0.00003 0.00005 1.04706 D7 1.04701 0.00000 0.00001 -0.00002 -0.00001 1.04700 D8 -1.04729 0.00000 -0.00003 0.00001 -0.00002 -1.04732 D9 3.14143 0.00000 0.00002 0.00001 0.00003 3.14146 D10 3.14154 0.00000 -0.00005 -0.00001 -0.00006 3.14147 D11 -1.04739 0.00001 0.00002 -0.00002 0.00000 -1.04739 D12 1.04717 -0.00001 -0.00009 -0.00005 -0.00014 1.04702 D13 -1.04725 0.00000 -0.00007 -0.00002 -0.00010 -1.04735 D14 1.04701 0.00001 0.00000 -0.00003 -0.00004 1.04698 D15 3.14156 -0.00001 -0.00011 -0.00006 -0.00018 3.14139 D16 1.04715 0.00000 -0.00006 -0.00003 -0.00009 1.04707 D17 3.14141 0.00001 0.00001 -0.00004 -0.00003 3.14139 D18 -1.04722 -0.00001 -0.00010 -0.00006 -0.00017 -1.04739 D19 1.04692 0.00000 -0.00001 -0.00008 -0.00009 1.04683 D20 -1.04742 0.00000 -0.00005 -0.00005 -0.00010 -1.04752 D21 3.14128 0.00001 0.00002 -0.00005 -0.00003 3.14125 D22 3.14131 0.00000 -0.00001 -0.00007 -0.00008 3.14123 D23 1.04697 0.00000 -0.00005 -0.00005 -0.00010 1.04687 D24 -1.04752 0.00001 0.00002 -0.00005 -0.00002 -1.04754 D25 -1.04743 0.00000 -0.00004 -0.00008 -0.00012 -1.04754 D26 3.14142 0.00000 -0.00008 -0.00005 -0.00013 3.14129 D27 1.04693 0.00000 -0.00001 -0.00005 -0.00006 1.04687 D28 3.14144 0.00000 -0.00001 0.00002 0.00000 3.14144 D29 -1.04733 0.00000 0.00001 0.00003 0.00003 -1.04730 D30 1.04712 0.00000 -0.00005 0.00000 -0.00005 1.04707 D31 -1.04735 0.00000 -0.00002 0.00002 0.00000 -1.04735 D32 1.04707 0.00000 0.00000 0.00003 0.00003 1.04710 D33 3.14152 0.00000 -0.00005 0.00000 -0.00005 3.14147 D34 1.04704 0.00000 -0.00001 0.00001 0.00000 1.04704 D35 3.14145 0.00000 0.00001 0.00002 0.00003 3.14149 D36 -1.04728 0.00000 -0.00005 0.00000 -0.00005 -1.04733 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000303 0.000060 NO RMS Displacement 0.000103 0.000040 NO Predicted change in Energy=-8.658220D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948376 0.694212 0.011522 2 1 0 -2.331413 1.718188 0.017514 3 1 0 -2.331373 0.175877 -0.871615 4 1 0 -2.300034 0.177176 0.908349 5 6 0 0.490485 -0.993453 -0.029682 6 6 0 0.490138 1.576429 1.451290 7 1 0 1.583603 -0.990985 -0.048986 8 1 0 0.151336 -1.518854 0.867103 9 1 0 0.119899 -1.520648 -0.912862 10 1 0 0.150506 1.064166 2.355452 11 1 0 1.583259 1.591665 1.439891 12 1 0 0.119773 2.604996 1.464313 13 6 0 0.438225 1.573836 -1.514415 14 1 0 1.531083 1.589465 -1.541040 15 1 0 0.067593 1.059759 -2.405281 16 1 0 0.067171 2.602234 -1.516426 17 15 0 -0.132383 0.712755 -0.020356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780249 1.780240 0.000000 5 C 2.966135 3.913865 3.168448 3.168166 0.000000 6 C 2.966073 3.168117 3.913868 3.168242 2.966070 7 H 3.913876 4.761448 4.167172 4.166980 1.093291 8 H 3.168355 4.167048 3.472622 2.981181 1.093294 9 H 3.168257 4.167084 2.981381 3.472103 1.093286 10 H 3.167993 3.471832 4.166862 2.980940 3.168320 11 H 3.913835 4.166992 4.761498 4.166927 3.168065 12 H 3.168428 2.981270 4.167169 3.472588 3.913858 13 C 2.966157 3.168366 3.168305 3.913887 2.966166 14 H 3.913894 4.167078 4.167125 4.761463 3.168362 15 H 3.168390 3.472563 2.981345 4.167104 3.168278 16 H 3.168218 2.981228 3.472176 4.167025 3.913895 17 P 1.816368 2.418277 2.418354 2.418274 1.816370 6 7 8 9 10 6 C 0.000000 7 H 3.168297 0.000000 8 H 3.168097 1.780240 0.000000 9 H 3.913844 1.780240 1.780244 0.000000 10 H 1.093285 3.472569 2.981137 4.167023 0.000000 11 H 1.093286 2.981079 3.471861 4.166937 1.780250 12 H 1.093294 4.167007 4.166989 4.761502 1.780233 13 C 2.966161 3.168230 3.913907 3.168443 3.913875 14 H 3.168245 2.981225 4.167074 3.472586 4.167083 15 H 3.913903 3.472169 4.167104 2.981367 4.761457 16 H 3.168362 4.167033 4.761477 4.167160 4.167018 17 P 1.816372 2.418296 2.418298 2.418327 2.418259 11 12 13 14 15 11 H 0.000000 12 H 1.780233 0.000000 13 C 3.168492 3.168205 0.000000 14 H 2.981388 3.472067 1.093294 0.000000 15 H 4.167195 4.167042 1.093291 1.780254 0.000000 16 H 3.472691 2.981205 1.093292 1.780265 1.780251 17 P 2.418311 2.418346 1.816388 2.418309 2.418319 16 17 16 H 0.000000 17 P 2.418301 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 -0.363925 -1.524383 0.918154 2 1 0 0.032555 -2.388320 0.378064 3 1 0 0.096526 -1.481726 1.908838 4 1 0 -1.444901 -1.641335 1.032606 5 6 0 -0.663957 1.426519 0.907416 6 6 0 -0.770128 -0.084276 -1.642839 7 1 0 -0.448778 2.348706 0.361016 8 1 0 -1.746487 1.324531 1.021523 9 1 0 -0.205303 1.484319 1.898158 10 1 0 -1.853118 -0.194374 -1.541431 11 1 0 -0.555951 0.830352 -2.202175 12 1 0 -0.375364 -0.940687 -2.196024 13 6 0 1.797995 0.182139 -0.182744 14 1 0 2.025544 1.097924 -0.734876 15 1 0 2.269354 0.233777 0.802365 16 1 0 2.205629 -0.673197 -0.728201 17 15 0 0.000026 0.000003 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091122 3.3090523 3.3089637 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812960199 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967803 -0.129687 0.211999 -0.039945 Ang= -29.16 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. DSYEVD-2 returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11917238 trying DSYEV. SCF Done: E(RB3LYP) = -500.827013025 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005755 0.000000738 0.000001394 2 1 -0.000000719 0.000000084 0.000003320 3 1 0.000007051 0.000002058 -0.000001483 4 1 -0.000003574 -0.000001830 0.000001532 5 6 0.000002260 -0.000001407 0.000005318 6 6 0.000004145 0.000009939 -0.000002724 7 1 0.000000729 -0.000000888 -0.000000760 8 1 -0.000001737 0.000001780 -0.000001475 9 1 -0.000001834 0.000000286 -0.000004819 10 1 -0.000002127 -0.000003614 0.000002129 11 1 0.000002934 -0.000004371 -0.000000603 12 1 -0.000000427 -0.000000151 -0.000001212 13 6 -0.000000234 -0.000002255 0.000003202 14 1 -0.000001941 0.000000783 -0.000001201 15 1 -0.000001926 -0.000001572 0.000000862 16 1 0.000002709 0.000000059 0.000000660 17 15 0.000000446 0.000000361 -0.000004138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009939 RMS 0.000002879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011878 RMS 0.000002333 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.26D-06 DEPred=-8.66D-09 R= 4.92D+02 TightC=F SS= 1.41D+00 RLast= 5.14D-04 DXNew= 8.4090D-02 1.5418D-03 Trust test= 4.92D+02 RLast= 5.14D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00994 0.04220 0.04964 0.05644 0.06360 Eigenvalues --- 0.07495 0.08474 0.08575 0.08629 0.08663 Eigenvalues --- 0.08823 0.08867 0.09132 0.09938 0.10881 Eigenvalues --- 0.12007 0.13301 0.14953 0.15453 0.15619 Eigenvalues --- 0.15820 0.16809 0.18110 0.19644 0.22275 Eigenvalues --- 0.23921 0.28549 0.28808 0.31065 0.31317 Eigenvalues --- 0.31922 0.32121 0.32391 0.33302 0.35034 Eigenvalues --- 0.35677 0.37268 0.37861 0.39311 0.45335 Eigenvalues --- 0.51192 0.59188 0.77401 0.89455 1.93809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.54866 0.00646 0.21744 0.10378 0.12366 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R4 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R7 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R8 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R9 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R10 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00001 0.00000 0.00001 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43248 0.00000 -0.00001 -0.00001 -0.00002 3.43245 A1 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91858 0.00000 -0.00001 0.00000 0.00000 1.91858 A4 1.90258 0.00000 0.00002 0.00000 0.00001 1.90259 A5 1.91868 -0.00001 -0.00004 -0.00002 -0.00006 1.91862 A6 1.91857 0.00001 0.00002 0.00001 0.00003 1.91860 A7 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A8 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A9 1.91860 0.00000 -0.00002 0.00001 -0.00001 1.91859 A10 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A11 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A12 1.91864 0.00000 -0.00001 0.00000 -0.00002 1.91863 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90258 0.00000 0.00002 0.00000 0.00002 1.90259 A15 1.91856 0.00000 -0.00001 0.00000 -0.00001 1.91855 A16 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A17 1.91862 0.00000 0.00001 -0.00001 0.00000 1.91862 A18 1.91866 0.00000 -0.00003 0.00001 -0.00002 1.91864 A19 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A20 1.90262 0.00000 -0.00001 0.00001 -0.00001 1.90261 A21 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A22 1.90260 0.00000 0.00000 0.00000 -0.00001 1.90259 A23 1.91861 0.00000 -0.00001 0.00002 0.00001 1.91862 A24 1.91858 0.00000 0.00002 -0.00002 0.00000 1.91858 A25 1.91065 0.00000 0.00001 0.00000 0.00000 1.91065 A26 1.91059 0.00000 0.00000 0.00001 0.00001 1.91060 A27 1.91066 0.00000 -0.00001 0.00000 -0.00002 1.91064 A28 1.91058 0.00000 0.00001 0.00000 0.00001 1.91060 A29 1.91066 0.00000 -0.00001 0.00000 0.00000 1.91066 A30 1.91066 0.00000 0.00001 -0.00001 -0.00001 1.91065 D1 3.14137 0.00000 0.00001 0.00000 0.00002 3.14138 D2 1.04705 0.00000 0.00000 -0.00001 -0.00001 1.04704 D3 -1.04736 0.00000 0.00000 0.00001 0.00000 -1.04736 D4 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04740 D5 3.14147 0.00000 -0.00002 -0.00001 -0.00002 3.14144 D6 1.04706 0.00000 -0.00002 0.00000 -0.00002 1.04704 D7 1.04700 0.00000 0.00001 -0.00001 0.00000 1.04700 D8 -1.04732 0.00000 -0.00001 -0.00002 -0.00002 -1.04734 D9 3.14146 0.00000 -0.00001 -0.00001 -0.00001 3.14144 D10 3.14147 0.00000 0.00000 -0.00001 0.00000 3.14147 D11 -1.04739 0.00000 0.00001 0.00001 0.00002 -1.04737 D12 1.04702 0.00000 0.00002 0.00000 0.00002 1.04704 D13 -1.04735 0.00000 0.00001 0.00000 0.00001 -1.04734 D14 1.04698 0.00000 0.00002 0.00001 0.00003 1.04701 D15 3.14139 0.00000 0.00003 0.00000 0.00003 3.14142 D16 1.04707 0.00000 0.00001 -0.00001 0.00000 1.04707 D17 3.14139 0.00000 0.00002 0.00001 0.00003 3.14141 D18 -1.04739 0.00000 0.00003 0.00000 0.00003 -1.04736 D19 1.04683 0.00000 0.00004 0.00001 0.00004 1.04688 D20 -1.04752 0.00000 0.00003 0.00000 0.00003 -1.04750 D21 3.14125 0.00000 0.00003 0.00000 0.00003 3.14127 D22 3.14123 0.00000 0.00003 0.00000 0.00004 3.14127 D23 1.04687 0.00000 0.00002 -0.00001 0.00002 1.04689 D24 -1.04754 0.00000 0.00002 -0.00001 0.00002 -1.04753 D25 -1.04754 0.00000 0.00004 0.00001 0.00004 -1.04750 D26 3.14129 0.00000 0.00002 0.00000 0.00002 3.14131 D27 1.04687 0.00000 0.00002 0.00000 0.00002 1.04690 D28 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D29 -1.04730 0.00000 -0.00001 0.00000 -0.00002 -1.04731 D30 1.04707 0.00000 0.00000 0.00000 -0.00001 1.04706 D31 -1.04735 0.00000 -0.00001 0.00001 0.00000 -1.04735 D32 1.04710 0.00000 -0.00001 0.00000 -0.00001 1.04709 D33 3.14147 0.00000 0.00000 0.00000 0.00000 3.14146 D34 1.04704 0.00000 -0.00001 0.00000 0.00000 1.04703 D35 3.14149 0.00000 -0.00001 0.00000 -0.00002 3.14147 D36 -1.04733 0.00000 0.00000 0.00000 -0.00001 -1.04734 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000115 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-6.480688D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948378 0.694217 0.011521 2 1 0 -2.331407 1.718197 0.017502 3 1 0 -2.331312 0.175885 -0.871644 4 1 0 -2.300079 0.177179 0.908332 5 6 0 0.490484 -0.993464 -0.029679 6 6 0 0.490156 1.576440 1.451298 7 1 0 1.583602 -0.990986 -0.048975 8 1 0 0.151320 -1.518872 0.867092 9 1 0 0.119896 -1.520635 -0.912878 10 1 0 0.150551 1.064163 2.355466 11 1 0 1.583279 1.591695 1.439876 12 1 0 0.119755 2.604993 1.464308 13 6 0 0.438210 1.573823 -1.514396 14 1 0 1.531066 1.589468 -1.541037 15 1 0 0.067579 1.059745 -2.405263 16 1 0 0.067149 2.602219 -1.516412 17 15 0 -0.132381 0.712751 -0.020340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093291 1.780254 0.000000 4 H 1.093295 1.780253 1.780250 0.000000 5 C 2.966144 3.913872 3.168408 3.168203 0.000000 6 C 2.966096 3.168136 3.913859 3.168305 2.966092 7 H 3.913879 4.761448 4.167124 4.167016 1.093291 8 H 3.168359 4.167056 3.472588 2.981216 1.093291 9 H 3.168256 4.167077 2.981326 3.472126 1.093291 10 H 3.168035 3.471881 4.166884 2.981028 3.168327 11 H 3.913856 4.167004 4.761477 4.166997 3.168097 12 H 3.168412 2.981251 4.167129 3.472606 3.913864 13 C 2.966131 3.168333 3.168220 3.913880 2.966155 14 H 3.913878 4.167051 4.167046 4.761475 3.168367 15 H 3.168365 3.472533 2.981254 4.167090 3.168266 16 H 3.168186 2.981184 3.472094 4.167010 3.913888 17 P 1.816372 2.418279 2.418314 2.418303 1.816374 6 7 8 9 10 6 C 0.000000 7 H 3.168299 0.000000 8 H 3.168133 1.780245 0.000000 9 H 3.913860 1.780250 1.780248 0.000000 10 H 1.093289 3.472550 2.981162 4.167037 0.000000 11 H 1.093289 2.981093 3.471918 4.166958 1.780254 12 H 1.093292 4.167006 4.167005 4.761494 1.780244 13 C 2.966150 3.168221 3.913893 3.168410 3.913865 14 H 3.168238 2.981233 4.167080 3.472567 4.167073 15 H 3.913899 3.472162 4.167083 2.981327 4.761454 16 H 3.168352 4.167028 4.761467 4.167129 4.167015 17 P 1.816378 2.418292 2.418298 2.418322 2.418263 11 12 13 14 15 11 H 0.000000 12 H 1.780245 0.000000 13 C 3.168474 3.168186 0.000000 14 H 2.981371 3.472058 1.093293 0.000000 15 H 4.167182 4.167024 1.093292 1.780249 0.000000 16 H 3.472672 2.981185 1.093293 1.780260 1.780248 17 P 2.418318 2.418333 1.816376 2.418306 2.418314 16 17 16 H 0.000000 17 P 2.418291 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295000 -1.493318 0.991048 2 1 0 0.945761 -2.180889 0.444204 3 1 0 0.774627 -1.224679 1.936075 4 1 0 -0.653843 -1.993476 1.202784 5 6 0 -1.082020 1.132835 0.919316 6 6 0 -0.796374 -0.460348 -1.566216 7 1 0 -1.264453 2.034928 0.329204 8 1 0 -2.037904 0.645990 1.130390 9 1 0 -0.609673 1.414798 1.864128 10 1 0 -1.750583 -0.955617 -1.367535 11 1 0 -0.977797 0.433601 -2.168895 12 1 0 -0.150922 -1.142381 -2.126135 13 6 0 1.583380 0.820821 -0.344158 14 1 0 1.414400 1.721197 -0.940863 15 1 0 2.069356 1.101417 0.594127 16 1 0 2.240880 0.145005 -0.897563 17 15 0 0.000015 0.000011 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090921 3.3090524 3.3089872 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813141924 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980927 0.022779 -0.040072 -0.188833 Ang= 22.42 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008639 A.U. after 5 cycles NFock= 5 Conv=0.96D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009269 -0.000005107 -0.000002339 2 1 -0.000004187 0.000000099 -0.000001263 3 1 0.000007253 0.000000485 -0.000005205 4 1 -0.000001382 -0.000000827 0.000001555 5 6 0.000004168 -0.000000713 0.000001315 6 6 -0.000008126 0.000000577 -0.000001990 7 1 -0.000000021 0.000001501 0.000000303 8 1 -0.000003587 -0.000002509 -0.000001285 9 1 0.000000551 -0.000000859 -0.000000505 10 1 -0.000004311 -0.000003317 -0.000001741 11 1 0.000003377 0.000000812 0.000000806 12 1 -0.000001401 0.000000139 -0.000001183 13 6 -0.000002717 0.000003595 -0.000001939 14 1 0.000000118 -0.000000711 0.000003239 15 1 -0.000005973 0.000000181 0.000001748 16 1 0.000004886 0.000000703 0.000001808 17 15 0.000020622 0.000005952 0.000006678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020622 RMS 0.000004409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011071 RMS 0.000002935 Search for a local minimum. Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 4.39D-06 DEPred=-6.48D-10 R=-6.77D+03 Trust test=-6.77D+03 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00134 0.01912 0.04878 0.05422 0.06002 Eigenvalues --- 0.07194 0.07364 0.08520 0.08589 0.08677 Eigenvalues --- 0.08731 0.08873 0.09169 0.09362 0.10025 Eigenvalues --- 0.11355 0.13000 0.13882 0.15514 0.15637 Eigenvalues --- 0.15953 0.16601 0.18312 0.19588 0.20763 Eigenvalues --- 0.25321 0.27199 0.28522 0.31304 0.31557 Eigenvalues --- 0.31898 0.32132 0.32768 0.33553 0.34136 Eigenvalues --- 0.35556 0.36614 0.37573 0.39054 0.45681 Eigenvalues --- 0.63388 0.66630 0.76356 1.08137 2.48931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.07521590D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.25860 0.57804 -0.02719 0.56883 0.13892 Iteration 1 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 0.00000 -0.00001 0.00001 0.00001 2.06603 R4 3.43245 0.00001 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 0.00000 0.00000 0.00001 0.00001 3.43246 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R16 3.43245 0.00000 0.00002 -0.00003 0.00000 3.43245 A1 1.90261 0.00000 0.00000 0.00002 0.00001 1.90262 A2 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A3 1.91858 0.00001 -0.00001 -0.00001 -0.00002 1.91856 A4 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90258 A5 1.91862 -0.00001 0.00001 -0.00004 -0.00003 1.91859 A6 1.91860 0.00000 0.00000 0.00003 0.00003 1.91863 A7 1.90259 0.00000 0.00001 0.00000 0.00000 1.90259 A8 1.90260 0.00000 0.00001 -0.00003 -0.00002 1.90258 A9 1.91859 0.00000 -0.00002 0.00003 0.00001 1.91860 A10 1.90260 0.00000 0.00001 -0.00003 -0.00002 1.90257 A11 1.91860 0.00000 -0.00001 0.00002 0.00002 1.91861 A12 1.91863 0.00000 0.00001 0.00000 0.00000 1.91863 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90258 A15 1.91855 -0.00001 0.00000 0.00000 0.00000 1.91855 A16 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A17 1.91862 0.00000 0.00001 -0.00003 -0.00002 1.91860 A18 1.91864 0.00000 -0.00002 0.00005 0.00003 1.91866 A19 1.90259 0.00001 0.00001 -0.00001 0.00000 1.90260 A20 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A21 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A22 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90258 A23 1.91862 -0.00001 -0.00003 0.00005 0.00002 1.91864 A24 1.91858 0.00000 0.00003 -0.00004 -0.00002 1.91857 A25 1.91065 0.00000 0.00001 -0.00001 -0.00001 1.91065 A26 1.91060 0.00000 -0.00002 0.00005 0.00004 1.91064 A27 1.91064 0.00000 0.00000 -0.00005 -0.00005 1.91059 A28 1.91060 0.00000 -0.00001 0.00003 0.00003 1.91063 A29 1.91066 0.00000 0.00000 0.00002 0.00002 1.91068 A30 1.91065 0.00000 0.00002 -0.00004 -0.00003 1.91063 D1 3.14138 0.00000 -0.00001 0.00004 0.00003 3.14141 D2 1.04704 0.00000 0.00001 -0.00003 -0.00003 1.04702 D3 -1.04736 0.00000 -0.00001 0.00002 0.00001 -1.04735 D4 -1.04740 0.00000 -0.00001 0.00002 0.00001 -1.04739 D5 3.14144 0.00000 0.00000 -0.00004 -0.00004 3.14140 D6 1.04704 0.00000 -0.00001 0.00001 0.00000 1.04704 D7 1.04700 0.00000 0.00001 -0.00001 0.00000 1.04700 D8 -1.04734 0.00000 0.00002 -0.00007 -0.00005 -1.04739 D9 3.14144 0.00000 0.00001 -0.00002 -0.00002 3.14143 D10 3.14147 0.00000 0.00001 -0.00003 -0.00002 3.14145 D11 -1.04737 0.00000 -0.00001 0.00005 0.00004 -1.04733 D12 1.04704 0.00000 0.00001 0.00003 0.00004 1.04708 D13 -1.04734 0.00000 0.00001 0.00000 0.00001 -1.04733 D14 1.04701 0.00000 -0.00001 0.00008 0.00006 1.04707 D15 3.14142 0.00000 0.00000 0.00006 0.00006 3.14148 D16 1.04707 0.00000 0.00001 -0.00002 -0.00001 1.04706 D17 3.14141 0.00000 -0.00001 0.00006 0.00005 3.14147 D18 -1.04736 0.00000 0.00001 0.00004 0.00005 -1.04731 D19 1.04688 0.00000 0.00001 0.00007 0.00007 1.04695 D20 -1.04750 0.00000 0.00001 0.00003 0.00004 -1.04746 D21 3.14127 0.00000 0.00001 0.00001 0.00002 3.14129 D22 3.14127 0.00000 0.00001 0.00005 0.00006 3.14133 D23 1.04689 0.00000 0.00002 0.00001 0.00003 1.04692 D24 -1.04753 0.00000 0.00002 -0.00001 0.00001 -1.04752 D25 -1.04750 0.00000 0.00000 0.00007 0.00007 -1.04743 D26 3.14131 0.00000 0.00001 0.00003 0.00004 3.14135 D27 1.04690 0.00000 0.00001 0.00001 0.00002 1.04691 D28 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D29 -1.04731 0.00000 0.00000 -0.00002 -0.00002 -1.04734 D30 1.04706 0.00000 0.00000 0.00000 0.00001 1.04707 D31 -1.04735 0.00000 -0.00001 0.00004 0.00003 -1.04732 D32 1.04709 0.00000 0.00000 0.00000 0.00000 1.04708 D33 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D34 1.04703 0.00000 -0.00001 0.00002 0.00001 1.04705 D35 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D36 -1.04734 0.00000 0.00000 0.00001 0.00001 -1.04733 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000153 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-9.859764D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948373 0.694213 0.011495 2 1 0 -2.331376 1.718201 0.017452 3 1 0 -2.331251 0.175880 -0.871693 4 1 0 -2.300134 0.177163 0.908281 5 6 0 0.490473 -0.993488 -0.029658 6 6 0 0.490186 1.576468 1.451297 7 1 0 1.583590 -0.991036 -0.048940 8 1 0 0.151282 -1.518922 0.867081 9 1 0 0.119903 -1.520646 -0.912873 10 1 0 0.150632 1.064190 2.355481 11 1 0 1.583307 1.591743 1.439822 12 1 0 0.119765 2.605013 1.464331 13 6 0 0.438183 1.573824 -1.514368 14 1 0 1.531038 1.589487 -1.541031 15 1 0 0.067539 1.059773 -2.405244 16 1 0 0.067099 2.602216 -1.516353 17 15 0 -0.132372 0.712738 -0.020309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093291 1.780262 0.000000 4 H 1.093298 1.780267 1.780247 0.000000 5 C 2.966142 3.913861 3.168370 3.168224 0.000000 6 C 2.966138 3.168155 3.913877 3.168407 2.966125 7 H 3.913884 4.761443 4.167085 4.167047 1.093290 8 H 3.168366 4.167064 3.472557 2.981249 1.093285 9 H 3.168253 4.167062 2.981284 3.472138 1.093292 10 H 3.168119 3.471955 4.166952 2.981184 3.168346 11 H 3.913878 4.166997 4.761463 4.167095 3.168134 12 H 3.168452 2.981273 4.167154 3.472688 3.913903 13 C 2.966079 3.168244 3.168129 3.913856 2.966173 14 H 3.913842 4.166975 4.166962 4.761478 3.168403 15 H 3.168306 3.472430 2.981147 4.167052 3.168306 16 H 3.168111 2.981061 3.471999 4.166956 3.913897 17 P 1.816374 2.418264 2.418292 2.418329 1.816378 6 7 8 9 10 6 C 0.000000 7 H 3.168331 0.000000 8 H 3.168217 1.780243 0.000000 9 H 3.913889 1.780238 1.780232 0.000000 10 H 1.093285 3.472544 2.981242 4.167069 0.000000 11 H 1.093288 2.981135 3.472026 4.166977 1.780252 12 H 1.093292 4.167055 4.167078 4.761530 1.780235 13 C 2.966122 3.168272 3.913909 3.168413 3.913840 14 H 3.168212 2.981308 4.167125 3.472580 4.167044 15 H 3.913887 3.472233 4.167108 2.981355 4.761451 16 H 3.168297 4.167074 4.761472 4.167129 4.166965 17 P 1.816379 2.418304 2.418310 2.418329 2.418262 11 12 13 14 15 11 H 0.000000 12 H 1.780245 0.000000 13 C 3.168418 3.168184 0.000000 14 H 2.981312 3.472058 1.093293 0.000000 15 H 4.167143 4.167026 1.093290 1.780251 0.000000 16 H 3.472594 2.981151 1.093296 1.780265 1.780240 17 P 2.418303 2.418354 1.816374 2.418308 2.418328 16 17 16 H 0.000000 17 P 2.418277 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 0.756286 0.890789 1.390580 2 1 0 1.665045 0.375568 1.713042 3 1 0 1.013185 1.908735 1.085498 4 1 0 0.056098 0.936295 2.229012 5 6 0 -1.507900 0.865743 -0.525362 6 6 0 -0.421348 -1.688586 0.519964 7 1 0 -1.969408 0.335576 -1.362748 8 1 0 -2.219616 0.910817 0.303312 9 1 0 -1.262747 1.883677 -0.840004 10 1 0 -1.127273 -1.656338 1.354172 11 1 0 -0.877658 -2.231727 -0.311937 12 1 0 0.481525 -2.216930 0.837704 13 6 0 1.172981 -0.067953 -1.385172 14 1 0 0.725128 -0.603069 -2.226818 15 1 0 1.431780 0.945161 -1.704402 16 1 0 2.084000 -0.587797 -1.076783 17 15 0 -0.000012 0.000005 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091053 3.3090371 3.3089750 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811677796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.729964 0.653597 -0.097178 -0.174701 Ang= 86.23 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010966 A.U. after 6 cycles NFock= 6 Conv=0.23D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010113 -0.000013251 0.000003593 2 1 -0.000008006 0.000000423 0.000000507 3 1 -0.000000408 0.000000543 -0.000000467 4 1 0.000006893 0.000002955 -0.000002814 5 6 0.000014677 -0.000006703 -0.000006344 6 6 -0.000000204 -0.000001270 -0.000001723 7 1 0.000000206 0.000003624 0.000000935 8 1 -0.000000312 -0.000001817 0.000005988 9 1 0.000000972 0.000006594 -0.000004563 10 1 0.000002571 -0.000002191 0.000007113 11 1 0.000002752 -0.000001499 0.000003205 12 1 -0.000000607 -0.000000427 -0.000007028 13 6 0.000002678 0.000004772 -0.000004452 14 1 -0.000001842 -0.000000855 -0.000002174 15 1 0.000000232 -0.000006134 -0.000000613 16 1 0.000000942 -0.000001380 0.000004729 17 15 -0.000030657 0.000016616 0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030657 RMS 0.000006760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009398 RMS 0.000003804 Search for a local minimum. Step number 23 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.33D-06 DEPred=-9.86D-10 R= 2.36D+03 TightC=F SS= 1.41D+00 RLast= 2.39D-04 DXNew= 8.4090D-02 7.1784D-04 Trust test= 2.36D+03 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00936 0.02770 0.03215 0.05291 0.05640 Eigenvalues --- 0.06954 0.08314 0.08560 0.08625 0.08737 Eigenvalues --- 0.08848 0.09078 0.09343 0.09583 0.10383 Eigenvalues --- 0.12631 0.13024 0.14522 0.15566 0.15670 Eigenvalues --- 0.16540 0.17422 0.18176 0.21017 0.23299 Eigenvalues --- 0.26478 0.28044 0.28752 0.29551 0.31807 Eigenvalues --- 0.31936 0.32009 0.32875 0.33621 0.34252 Eigenvalues --- 0.36827 0.37182 0.39096 0.40110 0.48187 Eigenvalues --- 0.54212 0.58291 0.78975 0.97033 2.15712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.20444 0.46539 -0.31010 0.16958 0.47069 Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00001 0.00001 0.00002 2.06603 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R3 2.06603 -0.00001 -0.00001 0.00001 -0.00001 2.06602 R4 3.43245 -0.00001 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06601 0.00001 0.00002 0.00001 0.00002 2.06603 R7 2.06602 0.00000 -0.00001 0.00000 0.00000 2.06602 R8 3.43246 0.00000 -0.00001 0.00001 0.00000 3.43245 R9 2.06601 0.00001 0.00001 0.00001 0.00002 2.06603 R10 2.06602 0.00000 0.00001 0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00001 0.00001 0.00001 2.06603 R12 3.43246 0.00000 0.00000 -0.00001 0.00000 3.43246 R13 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06603 0.00000 -0.00001 -0.00001 -0.00002 2.06601 R16 3.43245 0.00000 -0.00001 0.00002 0.00001 3.43246 A1 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90262 A2 1.90262 0.00000 -0.00001 0.00000 -0.00002 1.90260 A3 1.91856 0.00001 0.00000 0.00005 0.00005 1.91860 A4 1.90258 0.00000 0.00003 0.00002 0.00005 1.90263 A5 1.91859 0.00000 0.00001 -0.00006 -0.00005 1.91854 A6 1.91863 -0.00001 -0.00003 0.00000 -0.00003 1.91860 A7 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A8 1.90258 0.00000 0.00003 0.00000 0.00003 1.90261 A9 1.91860 0.00000 -0.00002 0.00003 0.00001 1.91861 A10 1.90257 0.00001 0.00003 0.00000 0.00003 1.90260 A11 1.91861 0.00000 -0.00001 0.00002 0.00000 1.91862 A12 1.91863 -0.00001 -0.00003 -0.00003 -0.00006 1.91857 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90258 0.00000 0.00002 -0.00001 0.00002 1.90260 A15 1.91855 0.00001 -0.00001 0.00002 0.00000 1.91855 A16 1.90259 0.00000 0.00001 0.00002 0.00003 1.90262 A17 1.91860 0.00000 0.00003 -0.00004 -0.00001 1.91859 A18 1.91866 -0.00001 -0.00004 0.00000 -0.00004 1.91862 A19 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A20 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A21 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A22 1.90258 0.00001 0.00002 0.00002 0.00004 1.90261 A23 1.91864 0.00000 -0.00004 0.00001 -0.00003 1.91861 A24 1.91857 0.00000 0.00003 -0.00004 -0.00001 1.91855 A25 1.91065 0.00000 0.00002 0.00000 0.00002 1.91066 A26 1.91064 0.00000 -0.00004 0.00004 -0.00001 1.91063 A27 1.91059 0.00000 0.00002 -0.00002 0.00000 1.91059 A28 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91062 A29 1.91068 -0.00001 -0.00002 0.00000 -0.00002 1.91065 A30 1.91063 0.00000 0.00005 -0.00002 0.00002 1.91065 D1 3.14141 0.00000 -0.00002 0.00002 0.00000 3.14142 D2 1.04702 0.00000 0.00002 -0.00001 0.00001 1.04702 D3 -1.04735 0.00000 -0.00002 0.00001 -0.00001 -1.04736 D4 -1.04739 0.00000 -0.00002 0.00002 0.00000 -1.04739 D5 3.14140 0.00000 0.00002 -0.00002 0.00000 3.14141 D6 1.04704 0.00000 -0.00002 0.00000 -0.00002 1.04702 D7 1.04700 0.00000 0.00001 0.00000 0.00001 1.04701 D8 -1.04739 0.00000 0.00005 -0.00003 0.00001 -1.04738 D9 3.14143 0.00000 0.00001 -0.00001 -0.00001 3.14142 D10 3.14145 0.00000 0.00003 -0.00002 0.00001 3.14146 D11 -1.04733 0.00000 -0.00002 0.00003 0.00001 -1.04732 D12 1.04708 0.00000 0.00001 0.00000 0.00001 1.04709 D13 -1.04733 0.00000 0.00002 -0.00001 0.00001 -1.04732 D14 1.04707 0.00000 -0.00004 0.00004 0.00001 1.04708 D15 3.14148 0.00000 0.00000 0.00002 0.00002 3.14149 D16 1.04706 0.00000 0.00003 -0.00002 0.00001 1.04707 D17 3.14147 0.00000 -0.00002 0.00003 0.00001 3.14147 D18 -1.04731 0.00000 0.00001 0.00000 0.00001 -1.04730 D19 1.04695 0.00000 -0.00001 0.00000 -0.00001 1.04694 D20 -1.04746 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D21 3.14129 0.00000 0.00001 -0.00001 0.00000 3.14129 D22 3.14133 0.00000 -0.00001 -0.00001 -0.00002 3.14132 D23 1.04692 0.00000 0.00001 -0.00004 -0.00003 1.04689 D24 -1.04752 0.00000 0.00002 -0.00002 -0.00001 -1.04752 D25 -1.04743 0.00000 -0.00001 0.00000 -0.00001 -1.04744 D26 3.14135 -0.00001 0.00001 -0.00003 -0.00002 3.14132 D27 1.04691 0.00000 0.00001 -0.00002 0.00000 1.04691 D28 3.14144 0.00000 -0.00001 0.00003 0.00002 3.14146 D29 -1.04734 0.00000 0.00001 0.00002 0.00002 -1.04731 D30 1.04707 0.00000 0.00000 0.00001 0.00001 1.04708 D31 -1.04732 0.00000 -0.00003 0.00003 0.00000 -1.04732 D32 1.04708 0.00000 -0.00001 0.00002 0.00001 1.04710 D33 3.14149 0.00000 -0.00002 0.00002 0.00000 3.14149 D34 1.04705 0.00000 -0.00002 0.00004 0.00002 1.04707 D35 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D36 -1.04733 0.00000 0.00000 0.00002 0.00002 -1.04731 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000142 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-2.615556D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948375 0.694230 0.011505 2 1 0 -2.331423 1.718211 0.017465 3 1 0 -2.331207 0.175894 -0.871704 4 1 0 -2.300106 0.177185 0.908300 5 6 0 0.490491 -0.993471 -0.029665 6 6 0 0.490177 1.576460 1.451311 7 1 0 1.583614 -0.991014 -0.048939 8 1 0 0.151297 -1.518928 0.867074 9 1 0 0.119900 -1.520571 -0.912906 10 1 0 0.150606 1.064179 2.355500 11 1 0 1.583305 1.591714 1.439839 12 1 0 0.119744 2.605007 1.464307 13 6 0 0.438181 1.573809 -1.514381 14 1 0 1.531033 1.589444 -1.541041 15 1 0 0.067512 1.059725 -2.405233 16 1 0 0.067119 2.602200 -1.516356 17 15 0 -0.132375 0.712744 -0.020304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093293 1.780270 0.000000 4 H 1.093293 1.780261 1.780276 0.000000 5 C 2.966158 3.913904 3.168347 3.168224 0.000000 6 C 2.966126 3.168191 3.913845 3.168360 2.966114 7 H 3.913904 4.761494 4.167066 4.167046 1.093296 8 H 3.168388 4.167110 3.472549 2.981253 1.093296 9 H 3.168223 4.167048 2.981210 3.472116 1.093292 10 H 3.168106 3.471979 4.166928 2.981130 3.168353 11 H 3.913870 4.167044 4.761426 4.167050 3.168102 12 H 3.168409 2.981272 4.167096 3.472626 3.913879 13 C 2.966081 3.168298 3.168076 3.913841 2.966151 14 H 3.913833 4.167024 4.166897 4.761446 3.168350 15 H 3.168281 3.472457 2.981059 4.167012 3.168257 16 H 3.168111 2.981115 3.471959 4.166942 3.913866 17 P 1.816372 2.418306 2.418253 2.418302 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168323 0.000000 8 H 3.168217 1.780255 0.000000 9 H 3.913850 1.780261 1.780257 0.000000 10 H 1.093297 3.472558 2.981251 4.167056 0.000000 11 H 1.093295 2.981097 3.472002 4.166927 1.780269 12 H 1.093298 4.167037 4.167076 4.761463 1.780261 13 C 2.966149 3.168257 3.913905 3.168322 3.913873 14 H 3.168236 2.981258 4.167093 3.472470 4.167075 15 H 3.913897 3.472206 4.167069 2.981226 4.761460 16 H 3.168307 4.167044 4.761462 4.167035 4.166983 17 P 1.816378 2.418311 2.418319 2.418279 2.418271 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168445 3.168178 0.000000 14 H 2.981340 3.472063 1.093289 0.000000 15 H 4.167160 4.167009 1.093296 1.780259 0.000000 16 H 3.472606 2.981129 1.093288 1.780260 1.780262 17 P 2.418299 2.418325 1.816379 2.418299 2.418312 16 17 16 H 0.000000 17 P 2.418267 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992576 -0.403358 1.466727 2 1 0 1.765285 -1.131215 1.205108 3 1 0 1.470967 0.500656 1.852979 4 1 0 0.352353 -0.827727 2.244747 5 6 0 -1.279228 1.209059 0.448338 6 6 0 -0.788450 -1.509613 -0.631380 7 1 0 -1.881383 1.457391 -0.429749 8 1 0 -1.931080 0.792696 1.221014 9 1 0 -0.812508 2.121219 0.829683 10 1 0 -1.437487 -1.939889 0.136026 11 1 0 -1.388430 -1.275138 -1.514748 12 1 0 -0.024698 -2.242886 -0.903950 13 6 0 1.075116 0.703902 -1.283692 14 1 0 0.484902 0.949465 -2.170611 15 1 0 1.553719 1.613603 -0.911296 16 1 0 1.848403 -0.018186 -1.559183 17 15 0 -0.000009 0.000005 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091171 3.3090385 3.3089873 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813444844 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926811 -0.355914 -0.058844 0.104330 Ang= -44.11 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007436 A.U. after 6 cycles NFock= 6 Conv=0.50D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003869 -0.000006514 -0.000002370 2 1 -0.000001306 -0.000003721 -0.000002409 3 1 0.000000246 -0.000002998 0.000001739 4 1 -0.000003535 0.000000392 -0.000000216 5 6 0.000003212 -0.000005012 0.000001454 6 6 -0.000000759 -0.000000168 0.000000264 7 1 -0.000003525 0.000004564 -0.000001664 8 1 0.000000848 0.000002711 -0.000001152 9 1 -0.000002853 -0.000001400 -0.000002069 10 1 0.000004355 0.000000473 -0.000003050 11 1 -0.000000208 0.000001430 0.000003647 12 1 0.000000598 -0.000001404 0.000001377 13 6 -0.000001740 -0.000004912 0.000000647 14 1 0.000001658 0.000000601 -0.000000914 15 1 -0.000000061 0.000002985 0.000001166 16 1 0.000000670 0.000001233 -0.000000204 17 15 -0.000001469 0.000011740 0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011740 RMS 0.000002981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006731 RMS 0.000002483 Search for a local minimum. Step number 24 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 3.53D-06 DEPred=-2.62D-09 R=-1.35D+03 Trust test=-1.35D+03 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00578 0.01131 0.04064 0.05228 0.06073 Eigenvalues --- 0.07245 0.08389 0.08511 0.08624 0.08750 Eigenvalues --- 0.08857 0.09137 0.09406 0.10168 0.10908 Eigenvalues --- 0.12011 0.12717 0.15452 0.15650 0.16121 Eigenvalues --- 0.17001 0.17532 0.19759 0.22239 0.23306 Eigenvalues --- 0.26111 0.28952 0.30171 0.30372 0.31860 Eigenvalues --- 0.32106 0.32616 0.32797 0.34287 0.36571 Eigenvalues --- 0.37067 0.38140 0.38756 0.42870 0.47012 Eigenvalues --- 0.55336 0.59035 0.77758 1.01280 1.95391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16343 0.38799 -0.21147 -0.24019 -0.09975 Iteration 1 RMS(Cart)= 0.00010698 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00001 0.00001 2.06605 R2 2.06603 0.00000 0.00000 0.00001 0.00000 2.06603 R3 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R4 3.43245 0.00000 0.00000 -0.00001 -0.00001 3.43244 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00001 0.00001 0.00002 2.06604 R8 3.43245 0.00000 0.00001 0.00000 0.00001 3.43246 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06604 R10 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43246 0.00000 0.00001 -0.00001 0.00000 3.43246 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06601 0.00000 0.00000 -0.00002 -0.00001 2.06600 R16 3.43246 0.00000 0.00000 -0.00001 0.00000 3.43246 A1 1.90262 0.00000 0.00001 0.00000 0.00002 1.90263 A2 1.90260 0.00000 0.00001 0.00001 0.00001 1.90261 A3 1.91860 0.00000 0.00000 0.00005 0.00005 1.91866 A4 1.90263 0.00000 0.00000 0.00000 0.00001 1.90264 A5 1.91854 0.00000 -0.00005 -0.00007 -0.00012 1.91842 A6 1.91860 0.00001 0.00003 0.00000 0.00003 1.91863 A7 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A8 1.90261 0.00000 0.00000 0.00002 0.00001 1.90262 A9 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A12 1.91857 0.00000 0.00000 -0.00006 -0.00006 1.91851 A13 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91855 0.00000 0.00000 0.00002 0.00002 1.91857 A16 1.90262 0.00000 0.00001 0.00002 0.00003 1.90265 A17 1.91859 0.00000 -0.00001 -0.00003 -0.00005 1.91854 A18 1.91862 0.00000 0.00000 0.00001 0.00001 1.91864 A19 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A20 1.90262 0.00000 0.00000 0.00004 0.00004 1.90266 A21 1.91860 0.00000 0.00000 -0.00002 -0.00001 1.91858 A22 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A23 1.91861 0.00000 0.00002 0.00005 0.00007 1.91867 A24 1.91855 0.00000 -0.00001 -0.00008 -0.00010 1.91846 A25 1.91066 -0.00001 0.00000 -0.00003 -0.00003 1.91063 A26 1.91063 0.00001 0.00003 0.00009 0.00012 1.91075 A27 1.91059 0.00000 -0.00003 -0.00002 -0.00005 1.91054 A28 1.91062 0.00000 0.00002 0.00002 0.00003 1.91065 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91065 0.00000 -0.00002 -0.00006 -0.00008 1.91057 D1 3.14142 0.00000 0.00002 0.00005 0.00007 3.14149 D2 1.04702 0.00000 -0.00002 -0.00001 -0.00003 1.04700 D3 -1.04736 0.00000 0.00001 0.00001 0.00003 -1.04733 D4 -1.04739 0.00000 0.00001 0.00004 0.00005 -1.04734 D5 3.14141 0.00000 -0.00003 -0.00002 -0.00005 3.14136 D6 1.04702 0.00000 0.00000 0.00001 0.00001 1.04703 D7 1.04701 0.00000 0.00000 0.00000 0.00000 1.04702 D8 -1.04738 0.00000 -0.00004 -0.00006 -0.00009 -1.04747 D9 3.14142 0.00000 -0.00001 -0.00003 -0.00004 3.14138 D10 3.14146 0.00000 -0.00002 -0.00006 -0.00007 3.14139 D11 -1.04732 0.00000 0.00003 0.00005 0.00008 -1.04724 D12 1.04709 0.00000 0.00002 -0.00001 0.00000 1.04709 D13 -1.04732 0.00000 0.00000 -0.00002 -0.00003 -1.04735 D14 1.04708 0.00000 0.00004 0.00008 0.00012 1.04720 D15 3.14149 0.00000 0.00003 0.00002 0.00005 3.14154 D16 1.04707 0.00000 -0.00001 -0.00005 -0.00006 1.04701 D17 3.14147 0.00000 0.00004 0.00006 0.00009 3.14156 D18 -1.04730 0.00000 0.00002 0.00000 0.00002 -1.04728 D19 1.04694 0.00000 0.00004 0.00002 0.00006 1.04700 D20 -1.04748 0.00000 0.00002 -0.00001 0.00000 -1.04748 D21 3.14129 0.00000 0.00002 0.00001 0.00003 3.14131 D22 3.14132 0.00000 0.00004 -0.00001 0.00003 3.14134 D23 1.04689 0.00000 0.00001 -0.00004 -0.00003 1.04686 D24 -1.04752 0.00000 0.00001 -0.00001 -0.00001 -1.04753 D25 -1.04744 0.00000 0.00004 0.00000 0.00004 -1.04740 D26 3.14132 0.00000 0.00001 -0.00003 -0.00002 3.14130 D27 1.04691 0.00000 0.00001 -0.00001 0.00000 1.04691 D28 3.14146 0.00000 0.00000 0.00007 0.00007 3.14153 D29 -1.04731 0.00000 -0.00001 0.00002 0.00001 -1.04731 D30 1.04708 0.00000 0.00000 0.00000 0.00000 1.04709 D31 -1.04732 0.00001 0.00002 0.00008 0.00009 -1.04723 D32 1.04710 0.00000 0.00000 0.00003 0.00003 1.04712 D33 3.14149 0.00000 0.00001 0.00002 0.00002 3.14152 D34 1.04707 0.00001 0.00001 0.00008 0.00009 1.04716 D35 3.14148 0.00000 -0.00001 0.00003 0.00002 3.14151 D36 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000357 0.000060 NO RMS Displacement 0.000107 0.000040 NO Predicted change in Energy=-1.660167D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948393 0.694191 0.011459 2 1 0 -2.331517 1.718152 0.017362 3 1 0 -2.331045 0.175816 -0.871807 4 1 0 -2.300202 0.177114 0.908210 5 6 0 0.490452 -0.993488 -0.029627 6 6 0 0.490255 1.576520 1.451292 7 1 0 1.583573 -0.991054 -0.048911 8 1 0 0.151235 -1.518991 0.867078 9 1 0 0.119826 -1.520519 -0.912904 10 1 0 0.150763 1.064288 2.355542 11 1 0 1.583389 1.591729 1.439715 12 1 0 0.119840 2.605074 1.464273 13 6 0 0.438153 1.573815 -1.514313 14 1 0 1.531004 1.589427 -1.540979 15 1 0 0.067477 1.059813 -2.405209 16 1 0 0.067077 2.602194 -1.516168 17 15 0 -0.132395 0.712737 -0.020243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093304 0.000000 3 H 1.093295 1.780287 0.000000 4 H 1.093298 1.780277 1.780285 0.000000 5 C 2.966128 3.913912 3.168183 3.168217 0.000000 6 C 2.966248 3.168377 3.913885 3.168585 2.966152 7 H 3.913883 4.761524 4.166890 4.167062 1.093294 8 H 3.168390 4.167153 3.472435 2.981277 1.093298 9 H 3.168109 4.166949 2.980941 3.472024 1.093300 10 H 3.168304 3.472223 4.167077 2.981456 3.168416 11 H 3.913946 4.167200 4.761380 4.167243 3.168094 12 H 3.168553 2.981498 4.167181 3.472866 3.913916 13 C 2.966028 3.168270 3.167913 3.913820 2.966155 14 H 3.913785 4.167021 4.166715 4.761439 3.168340 15 H 3.168232 3.472381 2.980886 4.166990 3.168334 16 H 3.168003 2.981023 3.471816 4.166850 3.913819 17 P 1.816369 2.418348 2.418162 2.418327 1.816379 6 7 8 9 10 6 C 0.000000 7 H 3.168341 0.000000 8 H 3.168347 1.780265 0.000000 9 H 3.913859 1.780274 1.780260 0.000000 10 H 1.093300 3.472573 2.981418 4.167124 0.000000 11 H 1.093301 2.981069 3.472110 4.166883 1.780267 12 H 1.093297 4.167058 4.167197 4.761458 1.780263 13 C 2.966064 3.168272 3.913923 3.168269 3.913820 14 H 3.168124 2.981260 4.167104 3.472415 4.166978 15 H 3.913863 3.472282 4.167146 2.981246 4.761481 16 H 3.168107 4.167017 4.761418 4.166950 4.166808 17 P 1.816377 2.418320 2.418345 2.418242 2.418288 11 12 13 14 15 11 H 0.000000 12 H 1.780294 0.000000 13 C 3.168307 3.168090 0.000000 14 H 2.981155 3.471953 1.093288 0.000000 15 H 4.167056 4.166948 1.093295 1.780251 0.000000 16 H 3.472389 2.980909 1.093281 1.780280 1.780262 17 P 2.418267 2.418335 1.816378 2.418289 2.418362 16 17 16 H 0.000000 17 P 2.418187 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 1.374755 -0.392578 1.120341 2 1 0 1.326795 -1.444374 1.414856 3 1 0 2.328412 -0.206138 0.619270 4 1 0 1.315197 0.231211 2.016244 5 6 0 0.091522 1.749161 -0.480965 6 6 0 -1.577534 -0.314160 0.843807 7 1 0 -0.733018 1.993662 -1.155978 8 1 0 0.025152 2.383777 0.406818 9 1 0 1.038855 1.946524 -0.989799 10 1 0 -1.652257 0.309714 1.738514 11 1 0 -2.410573 -0.079828 0.175644 12 1 0 -1.640640 -1.365646 1.136542 13 6 0 0.111262 -1.042462 -1.483226 14 1 0 -0.713308 -0.812232 -2.163193 15 1 0 1.058577 -0.859237 -1.997343 16 1 0 0.056962 -2.097531 -1.201899 17 15 0 -0.000013 0.000022 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091785 3.3091049 3.3088773 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814914624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819684 0.353357 -0.238731 0.382446 Ang= 69.89 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012014 A.U. after 6 cycles NFock= 6 Conv=0.79D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001488 -0.000004155 0.000007576 2 1 0.000007772 -0.000009035 -0.000003811 3 1 -0.000013366 -0.000001258 0.000005237 4 1 -0.000001586 0.000002802 -0.000004913 5 6 -0.000008253 -0.000004217 -0.000002005 6 6 -0.000002526 -0.000006545 0.000012090 7 1 -0.000002063 -0.000000333 -0.000000558 8 1 0.000002149 0.000004089 -0.000003347 9 1 0.000004226 -0.000001164 0.000005651 10 1 0.000003406 0.000003344 -0.000003141 11 1 -0.000005185 0.000003094 0.000004461 12 1 0.000003326 -0.000004200 -0.000000586 13 6 -0.000003785 -0.000011406 0.000014599 14 1 0.000000321 0.000004202 -0.000000329 15 1 -0.000002543 0.000001316 0.000004745 16 1 0.000006730 0.000009601 -0.000010146 17 15 0.000009889 0.000013865 -0.000025525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025525 RMS 0.000007079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021022 RMS 0.000005283 Search for a local minimum. Step number 25 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.58D-06 DEPred=-1.66D-09 R= 2.76D+03 TightC=F SS= 1.41D+00 RLast= 4.02D-04 DXNew= 8.4090D-02 1.2047D-03 Trust test= 2.76D+03 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00858 0.03179 0.04774 0.05322 0.06914 Eigenvalues --- 0.07439 0.08317 0.08540 0.08706 0.08748 Eigenvalues --- 0.08825 0.09204 0.09459 0.11168 0.12220 Eigenvalues --- 0.13002 0.13975 0.15193 0.15626 0.16442 Eigenvalues --- 0.16899 0.18258 0.18951 0.20277 0.22418 Eigenvalues --- 0.25593 0.27748 0.28783 0.30141 0.31939 Eigenvalues --- 0.32085 0.32611 0.33695 0.34838 0.36192 Eigenvalues --- 0.37079 0.37679 0.38545 0.39949 0.45232 Eigenvalues --- 0.52223 0.59418 0.73202 0.99372 1.92543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.19778 0.21104 0.14763 0.07741 0.36614 Iteration 1 RMS(Cart)= 0.00010795 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R4 3.43244 0.00001 0.00000 0.00000 0.00000 3.43244 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R7 2.06604 -0.00001 -0.00002 0.00000 -0.00001 2.06602 R8 3.43246 0.00000 -0.00001 0.00000 -0.00001 3.43245 R9 2.06604 -0.00001 -0.00002 0.00000 -0.00001 2.06602 R10 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R11 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06603 R12 3.43246 0.00001 0.00000 0.00000 0.00000 3.43246 R13 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06600 0.00001 0.00002 0.00000 0.00001 2.06601 R16 3.43246 -0.00001 0.00001 -0.00002 -0.00001 3.43244 A1 1.90263 -0.00001 -0.00002 0.00000 -0.00003 1.90261 A2 1.90261 0.00000 -0.00001 -0.00001 -0.00002 1.90259 A3 1.91866 -0.00001 -0.00006 0.00003 -0.00003 1.91863 A4 1.90264 -0.00001 -0.00003 0.00000 -0.00004 1.90260 A5 1.91842 0.00002 0.00016 -0.00001 0.00014 1.91857 A6 1.91863 0.00000 -0.00003 0.00000 -0.00003 1.91861 A7 1.90261 0.00000 -0.00002 0.00000 -0.00002 1.90259 A8 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A9 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91865 0.00000 -0.00003 -0.00001 -0.00004 1.91860 A12 1.91851 0.00001 0.00009 0.00000 0.00008 1.91860 A13 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A14 1.90260 0.00000 -0.00001 0.00000 -0.00002 1.90258 A15 1.91857 0.00000 -0.00002 0.00000 -0.00002 1.91856 A16 1.90265 0.00000 -0.00004 0.00001 -0.00004 1.90261 A17 1.91854 0.00001 0.00005 0.00000 0.00005 1.91860 A18 1.91864 0.00000 0.00001 0.00000 0.00001 1.91865 A19 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A20 1.90266 -0.00001 -0.00004 -0.00001 -0.00004 1.90262 A21 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A22 1.90262 -0.00001 -0.00002 0.00000 -0.00002 1.90261 A23 1.91867 -0.00001 -0.00005 0.00000 -0.00004 1.91863 A24 1.91846 0.00002 0.00009 0.00001 0.00010 1.91856 A25 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91063 A26 1.91075 -0.00001 -0.00011 0.00000 -0.00011 1.91064 A27 1.91054 0.00001 0.00007 0.00003 0.00009 1.91063 A28 1.91065 0.00000 -0.00004 -0.00001 -0.00005 1.91060 A29 1.91065 0.00000 0.00001 0.00001 0.00002 1.91067 A30 1.91057 0.00000 0.00006 -0.00001 0.00006 1.91063 D1 3.14149 0.00000 -0.00008 -0.00002 -0.00009 3.14139 D2 1.04700 0.00000 0.00003 0.00001 0.00004 1.04704 D3 -1.04733 0.00000 -0.00002 0.00000 -0.00002 -1.04735 D4 -1.04734 0.00000 -0.00005 -0.00001 -0.00006 -1.04739 D5 3.14136 0.00000 0.00006 0.00002 0.00008 3.14144 D6 1.04703 0.00000 0.00001 0.00001 0.00002 1.04705 D7 1.04702 0.00000 -0.00001 -0.00002 -0.00003 1.04699 D8 -1.04747 0.00001 0.00010 0.00001 0.00011 -1.04737 D9 3.14138 0.00000 0.00005 0.00000 0.00004 3.14143 D10 3.14139 0.00001 0.00006 0.00001 0.00007 3.14146 D11 -1.04724 0.00000 -0.00009 -0.00001 -0.00010 -1.04734 D12 1.04709 0.00000 -0.00003 -0.00002 -0.00005 1.04704 D13 -1.04735 0.00000 0.00001 0.00001 0.00002 -1.04733 D14 1.04720 -0.00001 -0.00014 -0.00001 -0.00015 1.04705 D15 3.14154 0.00000 -0.00009 -0.00002 -0.00011 3.14144 D16 1.04701 0.00000 0.00004 0.00000 0.00004 1.04705 D17 3.14156 0.00000 -0.00011 -0.00002 -0.00013 3.14143 D18 -1.04728 0.00000 -0.00005 -0.00003 -0.00008 -1.04736 D19 1.04700 0.00000 -0.00009 -0.00005 -0.00014 1.04686 D20 -1.04748 0.00000 -0.00001 -0.00001 -0.00003 -1.04751 D21 3.14131 0.00000 -0.00004 -0.00002 -0.00005 3.14126 D22 3.14134 0.00000 -0.00005 -0.00006 -0.00011 3.14123 D23 1.04686 0.00000 0.00002 -0.00002 0.00000 1.04686 D24 -1.04753 0.00000 0.00000 -0.00003 -0.00003 -1.04756 D25 -1.04740 0.00000 -0.00007 -0.00005 -0.00012 -1.04752 D26 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14130 D27 1.04691 0.00000 -0.00002 -0.00001 -0.00003 1.04688 D28 3.14153 0.00000 -0.00007 0.00003 -0.00004 3.14149 D29 -1.04731 0.00000 0.00000 0.00003 0.00002 -1.04728 D30 1.04709 0.00000 -0.00001 0.00001 0.00000 1.04709 D31 -1.04723 0.00000 -0.00009 0.00003 -0.00006 -1.04729 D32 1.04712 0.00000 -0.00003 0.00002 0.00000 1.04712 D33 3.14152 0.00000 -0.00003 0.00001 -0.00002 3.14149 D34 1.04716 0.00000 -0.00009 0.00004 -0.00005 1.04710 D35 3.14151 0.00000 -0.00002 0.00003 0.00001 3.14152 D36 -1.04729 0.00000 -0.00003 0.00002 -0.00001 -1.04730 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000366 0.000060 NO RMS Displacement 0.000108 0.000040 NO Predicted change in Energy=-5.171698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948382 0.694194 0.011505 2 1 0 -2.331480 1.718151 0.017473 3 1 0 -2.331239 0.175839 -0.871681 4 1 0 -2.300088 0.177134 0.908304 5 6 0 0.490468 -0.993460 -0.029661 6 6 0 0.490184 1.576465 1.451283 7 1 0 1.583588 -0.991024 -0.048953 8 1 0 0.151285 -1.518876 0.867102 9 1 0 0.119860 -1.520605 -0.912869 10 1 0 0.150586 1.064211 2.355472 11 1 0 1.583312 1.591674 1.439834 12 1 0 0.119807 2.605029 1.464290 13 6 0 0.438203 1.573839 -1.514378 14 1 0 1.531059 1.589449 -1.541026 15 1 0 0.067545 1.059797 -2.405256 16 1 0 0.067169 2.602239 -1.516337 17 15 0 -0.132384 0.712761 -0.020332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093293 1.780259 0.000000 4 H 1.093296 1.780253 1.780258 0.000000 5 C 2.966118 3.913878 3.168325 3.168165 0.000000 6 C 2.966137 3.168229 3.913866 3.168371 2.966094 7 H 3.913875 4.761491 4.167051 4.166998 1.093293 8 H 3.168331 4.167053 3.472513 2.981170 1.093294 9 H 3.168189 4.167030 2.981191 3.472050 1.093293 10 H 3.168084 3.471963 4.166915 2.981108 3.168342 11 H 3.913879 4.167097 4.761449 4.167042 3.168065 12 H 3.168483 2.981383 4.167176 3.472707 3.913873 13 C 2.966123 3.168366 3.168166 3.913874 2.966165 14 H 3.913865 4.167096 4.166972 4.761463 3.168354 15 H 3.168337 3.472515 2.981173 4.167068 3.168308 16 H 3.168183 2.981225 3.472083 4.167004 3.913877 17 P 1.816372 2.418318 2.418273 2.418305 1.816375 6 7 8 9 10 6 C 0.000000 7 H 3.168318 0.000000 8 H 3.168163 1.780246 0.000000 9 H 3.913848 1.780255 1.780249 0.000000 10 H 1.093293 3.472570 2.981205 4.167046 0.000000 11 H 1.093293 2.981076 3.471922 4.166915 1.780257 12 H 1.093294 4.167032 4.167039 4.761486 1.780245 13 C 2.966118 3.168264 3.913905 3.168397 3.913845 14 H 3.168201 2.981255 4.167078 3.472535 4.167046 15 H 3.913881 3.472235 4.167120 2.981347 4.761454 16 H 3.168268 4.167047 4.761454 4.167109 4.166941 17 P 1.816378 2.418317 2.418307 2.418299 2.418271 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168431 3.168153 0.000000 14 H 2.981318 3.472025 1.093291 0.000000 15 H 4.167152 4.166997 1.093293 1.780252 0.000000 16 H 3.472589 2.981093 1.093288 1.780260 1.780254 17 P 2.418302 2.418343 1.816370 2.418292 2.418319 16 17 16 H 0.000000 17 P 2.418260 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 0.382494 1.594339 0.781660 2 1 0 1.198223 1.471438 1.499134 3 1 0 0.683526 2.319575 0.020935 4 1 0 -0.498880 1.973259 1.305964 5 6 0 -1.356085 0.218273 -1.188528 6 6 0 -0.498062 -1.194951 1.274053 7 1 0 -1.592477 -0.737492 -1.663842 8 1 0 -2.246281 0.589957 -0.674046 9 1 0 -1.064132 0.936705 -1.959182 10 1 0 -1.383664 -0.830113 1.801207 11 1 0 -0.730510 -2.157833 0.811326 12 1 0 0.313388 -1.332320 1.993755 13 6 0 1.471647 -0.617670 -0.867173 14 1 0 1.249591 -1.577774 -1.340647 15 1 0 1.778044 0.096323 -1.636345 16 1 0 2.293020 -0.751712 -0.158190 17 15 0 0.000012 0.000003 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090934 3.3090596 3.3089951 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814523117 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766360 0.257413 0.028316 -0.587903 Ang= 79.94 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009453 A.U. after 6 cycles NFock= 6 Conv=0.54D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000039 -0.000001496 -0.000000073 2 1 -0.000001456 -0.000000294 -0.000000186 3 1 -0.000002754 -0.000000197 0.000000459 4 1 0.000000686 0.000002207 -0.000004019 5 6 -0.000000897 0.000004972 0.000001093 6 6 -0.000003664 0.000003246 0.000016143 7 1 -0.000001813 0.000007045 0.000000241 8 1 -0.000000518 0.000002430 -0.000002295 9 1 0.000003387 -0.000003650 0.000001278 10 1 0.000002600 0.000001214 0.000002344 11 1 0.000001923 0.000004966 0.000003699 12 1 -0.000002212 -0.000002890 -0.000001031 13 6 -0.000000639 0.000000026 0.000010918 14 1 0.000000341 -0.000000968 0.000002472 15 1 -0.000000160 0.000002576 -0.000001426 16 1 0.000002162 0.000001554 0.000000360 17 15 0.000002973 -0.000020741 -0.000029978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029978 RMS 0.000006241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019784 RMS 0.000003894 Search for a local minimum. Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 2.56D-06 DEPred=-5.17D-09 R=-4.95D+02 Trust test=-4.95D+02 RLast= 5.04D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00595 0.02354 0.03742 0.05455 0.06130 Eigenvalues --- 0.07141 0.07829 0.08592 0.08696 0.08797 Eigenvalues --- 0.08859 0.09216 0.09394 0.09736 0.11868 Eigenvalues --- 0.12363 0.13966 0.15604 0.15951 0.16585 Eigenvalues --- 0.17350 0.18049 0.18980 0.20749 0.22138 Eigenvalues --- 0.24023 0.27260 0.29517 0.31018 0.31807 Eigenvalues --- 0.32505 0.32825 0.33508 0.34902 0.36146 Eigenvalues --- 0.36852 0.37035 0.38349 0.40689 0.46971 Eigenvalues --- 0.49612 0.55571 0.75904 0.91880 2.11408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50776 -0.04800 0.13761 0.15171 0.25092 Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 -0.00001 0.00000 -0.00001 -0.00001 3.43244 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43246 0.00002 0.00000 0.00000 0.00000 3.43246 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R16 3.43244 -0.00001 0.00001 -0.00005 -0.00004 3.43240 A1 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A2 1.90259 0.00000 0.00001 -0.00003 -0.00002 1.90257 A3 1.91863 0.00000 -0.00003 0.00006 0.00004 1.91866 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A5 1.91857 0.00001 0.00002 -0.00002 0.00000 1.91857 A6 1.91861 0.00000 0.00000 0.00000 0.00000 1.91860 A7 1.90259 0.00000 0.00000 0.00000 0.00001 1.90259 A8 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A9 1.91862 -0.00001 -0.00001 0.00000 -0.00002 1.91860 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91859 A12 1.91860 0.00001 0.00001 0.00001 0.00002 1.91862 A13 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A14 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91856 0.00001 0.00000 0.00001 0.00000 1.91856 A16 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A17 1.91860 0.00001 0.00001 0.00002 0.00002 1.91862 A18 1.91865 -0.00001 0.00000 -0.00001 -0.00001 1.91863 A19 1.90260 0.00000 0.00000 0.00001 0.00001 1.90260 A20 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A21 1.91859 0.00000 0.00001 -0.00003 -0.00002 1.91857 A22 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90260 A23 1.91863 0.00000 -0.00001 0.00001 0.00000 1.91863 A24 1.91856 0.00000 0.00001 0.00002 0.00003 1.91859 A25 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91061 A26 1.91064 0.00000 -0.00002 0.00000 -0.00002 1.91062 A27 1.91063 0.00000 -0.00001 0.00004 0.00003 1.91067 A28 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A29 1.91067 0.00000 0.00000 0.00002 0.00001 1.91068 A30 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 D1 3.14139 0.00000 0.00000 -0.00002 -0.00002 3.14138 D2 1.04704 0.00000 0.00000 0.00002 0.00002 1.04706 D3 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04735 D4 -1.04739 0.00000 0.00000 0.00000 -0.00001 -1.04740 D5 3.14144 0.00000 -0.00001 0.00003 0.00003 3.14147 D6 1.04705 0.00000 0.00000 0.00002 0.00002 1.04706 D7 1.04699 0.00000 0.00001 -0.00002 -0.00001 1.04698 D8 -1.04737 0.00000 0.00001 0.00002 0.00003 -1.04734 D9 3.14143 0.00000 0.00001 0.00001 0.00002 3.14144 D10 3.14146 0.00000 0.00000 0.00001 0.00001 3.14148 D11 -1.04734 0.00000 -0.00001 -0.00002 -0.00002 -1.04737 D12 1.04704 0.00000 0.00001 -0.00003 -0.00002 1.04702 D13 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D14 1.04705 0.00000 -0.00001 -0.00003 -0.00004 1.04701 D15 3.14144 0.00000 0.00000 -0.00004 -0.00003 3.14140 D16 1.04705 0.00000 0.00001 -0.00001 0.00000 1.04705 D17 3.14143 0.00000 0.00000 -0.00004 -0.00004 3.14140 D18 -1.04736 0.00000 0.00001 -0.00005 -0.00003 -1.04740 D19 1.04686 0.00000 0.00002 -0.00005 -0.00003 1.04683 D20 -1.04751 0.00000 0.00001 -0.00001 0.00001 -1.04750 D21 3.14126 0.00000 0.00001 -0.00001 0.00000 3.14126 D22 3.14123 0.00000 0.00003 -0.00006 -0.00003 3.14120 D23 1.04686 0.00000 0.00002 -0.00001 0.00001 1.04687 D24 -1.04756 0.00000 0.00002 -0.00002 0.00000 -1.04756 D25 -1.04752 0.00000 0.00002 -0.00005 -0.00003 -1.04755 D26 3.14130 0.00000 0.00001 -0.00001 0.00001 3.14130 D27 1.04688 0.00000 0.00001 -0.00001 0.00000 1.04688 D28 3.14149 0.00000 -0.00003 0.00005 0.00002 3.14151 D29 -1.04728 0.00000 -0.00002 0.00005 0.00003 -1.04726 D30 1.04709 0.00000 -0.00001 0.00003 0.00002 1.04711 D31 -1.04729 0.00000 -0.00003 0.00004 0.00002 -1.04727 D32 1.04712 0.00000 -0.00002 0.00004 0.00002 1.04715 D33 3.14149 0.00000 -0.00001 0.00003 0.00002 3.14151 D34 1.04710 0.00000 -0.00003 0.00006 0.00003 1.04714 D35 3.14152 0.00000 -0.00003 0.00006 0.00004 3.14155 D36 -1.04730 0.00000 -0.00002 0.00005 0.00003 -1.04727 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000111 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-1.507871D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948377 0.694184 0.011514 2 1 0 -2.331523 1.718124 0.017491 3 1 0 -2.331248 0.175817 -0.871657 4 1 0 -2.300057 0.177129 0.908322 5 6 0 0.490459 -0.993449 -0.029674 6 6 0 0.490179 1.576458 1.451271 7 1 0 1.583577 -0.991002 -0.048972 8 1 0 0.151279 -1.518832 0.867110 9 1 0 0.119842 -1.520624 -0.912860 10 1 0 0.150569 1.064201 2.355453 11 1 0 1.583311 1.591675 1.439854 12 1 0 0.119801 2.605021 1.464270 13 6 0 0.438216 1.573845 -1.514377 14 1 0 1.531070 1.589419 -1.541009 15 1 0 0.067546 1.059821 -2.405263 16 1 0 0.067228 2.602260 -1.516344 17 15 0 -0.132380 0.712769 -0.020359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093291 1.780251 0.000000 4 H 1.093293 1.780235 1.780253 0.000000 5 C 2.966095 3.913877 3.168304 3.168133 0.000000 6 C 2.966120 3.168248 3.913853 3.168333 2.966078 7 H 3.913849 4.761491 4.167030 4.166960 1.093292 8 H 3.168287 4.167019 3.472476 2.981112 1.093294 9 H 3.168181 4.167041 2.981183 3.472028 1.093292 10 H 3.168049 3.471953 4.166879 2.981049 3.168324 11 H 3.913882 4.167137 4.761461 4.167015 3.168076 12 H 3.168463 2.981399 4.167160 3.472672 3.913852 13 C 2.966138 3.168420 3.168202 3.913876 2.966155 14 H 3.913863 4.167146 4.166990 4.761441 3.168314 15 H 3.168351 3.472553 2.981211 4.167077 3.168311 16 H 3.168244 2.981334 3.472166 4.167050 3.913877 17 P 1.816372 2.418346 2.418274 2.418301 1.816369 6 7 8 9 10 6 C 0.000000 7 H 3.168296 0.000000 8 H 3.168110 1.780249 0.000000 9 H 3.913845 1.780259 1.780248 0.000000 10 H 1.093292 3.472555 2.981145 4.167029 0.000000 11 H 1.093298 2.981078 3.471888 4.166942 1.780253 12 H 1.093293 4.167004 4.166984 4.761479 1.780247 13 C 2.966105 3.168235 3.913882 3.168426 3.913830 14 H 3.168180 2.981192 4.167023 3.472535 4.167020 15 H 3.913871 3.472224 4.167120 2.981392 4.761442 16 H 3.168264 4.167017 4.761441 4.167149 4.166939 17 P 1.816379 2.418298 2.418286 2.418309 2.418274 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168445 3.168130 0.000000 14 H 2.981322 3.472006 1.093290 0.000000 15 H 4.167174 4.166972 1.093295 1.780256 0.000000 16 H 3.472593 2.981078 1.093285 1.780250 1.780251 17 P 2.418325 2.418333 1.816349 2.418255 2.418302 16 17 16 H 0.000000 17 P 2.418262 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778239 1.529386 0.595417 2 1 0 -0.175501 1.967198 1.395615 3 1 0 -0.859911 2.249158 -0.223451 4 1 0 -1.778335 1.313085 0.980528 5 6 0 -1.011097 -0.716547 -1.327935 6 6 0 0.129717 -1.186206 1.369394 7 1 0 -0.549089 -1.638052 -1.692167 8 1 0 -2.012244 -0.944420 -0.952342 9 1 0 -1.094285 -0.008195 -2.156551 10 1 0 -0.865693 -1.416026 1.758790 11 1 0 0.597126 -2.110323 1.018916 12 1 0 0.737482 -0.762348 2.173295 13 6 0 1.659599 0.373347 -0.636855 14 1 0 2.135128 -0.542719 -0.997379 15 1 0 1.590228 1.087147 -1.462065 16 1 0 2.274840 0.805355 0.156946 17 15 0 0.000025 0.000017 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091186 3.3090755 3.3090121 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6821318244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943380 0.047930 0.065649 -0.321600 Ang= 38.75 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011369 A.U. after 6 cycles NFock= 6 Conv=0.38D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003939 -0.000006931 -0.000002113 2 1 0.000002822 0.000000350 -0.000000464 3 1 -0.000007004 -0.000000377 -0.000000160 4 1 0.000004042 -0.000002147 -0.000003528 5 6 0.000005861 -0.000008772 -0.000000139 6 6 0.000000559 0.000002577 0.000002816 7 1 -0.000000209 -0.000001078 -0.000002503 8 1 0.000002545 0.000003088 0.000001294 9 1 0.000000952 0.000003486 -0.000001228 10 1 0.000000908 -0.000002693 0.000002447 11 1 -0.000003100 -0.000000028 -0.000005762 12 1 -0.000000497 -0.000002659 -0.000001603 13 6 0.000004195 -0.000002023 -0.000008253 14 1 0.000004299 0.000000818 0.000002542 15 1 -0.000000144 -0.000000637 0.000003251 16 1 -0.000000231 0.000002466 -0.000001668 17 15 -0.000011059 0.000014559 0.000015071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015071 RMS 0.000004620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011746 RMS 0.000003172 Search for a local minimum. Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.92D-06 DEPred=-1.51D-09 R= 1.27D+03 TightC=F SS= 1.41D+00 RLast= 1.66D-04 DXNew= 8.4090D-02 4.9759D-04 Trust test= 1.27D+03 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00601 0.02130 0.04742 0.05649 0.06813 Eigenvalues --- 0.07735 0.07959 0.08568 0.08685 0.08822 Eigenvalues --- 0.08887 0.09258 0.09523 0.10577 0.12075 Eigenvalues --- 0.12933 0.14883 0.15842 0.16387 0.16470 Eigenvalues --- 0.17000 0.17542 0.18622 0.21973 0.23121 Eigenvalues --- 0.24520 0.26881 0.29221 0.30359 0.31854 Eigenvalues --- 0.32622 0.33165 0.33674 0.34377 0.35465 Eigenvalues --- 0.36919 0.37653 0.39617 0.40875 0.49567 Eigenvalues --- 0.56073 0.62851 0.90180 0.91934 2.40606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.62329 0.46302 -0.20932 0.06049 0.06253 Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R4 3.43245 0.00000 0.00000 0.00002 0.00002 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R8 3.43244 0.00001 0.00000 0.00000 0.00001 3.43245 R9 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 R10 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43246 0.00000 0.00000 0.00001 0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R14 2.06603 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R16 3.43240 0.00001 0.00001 -0.00002 -0.00001 3.43240 A1 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A2 1.90257 0.00000 0.00001 -0.00002 -0.00001 1.90256 A3 1.91866 -0.00001 -0.00003 0.00003 0.00000 1.91867 A4 1.90260 0.00000 -0.00001 -0.00002 -0.00002 1.90258 A5 1.91857 0.00001 0.00003 0.00002 0.00005 1.91862 A6 1.91860 -0.00001 0.00000 -0.00001 -0.00001 1.91859 A7 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A8 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A9 1.91860 0.00000 0.00000 -0.00001 0.00000 1.91860 A10 1.90259 0.00000 0.00000 0.00001 0.00000 1.90259 A11 1.91859 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91862 0.00000 0.00001 -0.00001 0.00000 1.91862 A13 1.90259 0.00000 0.00001 0.00001 0.00001 1.90260 A14 1.90259 0.00000 0.00000 0.00001 0.00000 1.90259 A15 1.91856 0.00000 -0.00001 0.00000 0.00000 1.91856 A16 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90260 A17 1.91862 -0.00001 0.00000 -0.00002 -0.00002 1.91860 A18 1.91863 0.00000 0.00001 0.00000 0.00001 1.91865 A19 1.90260 0.00000 0.00000 0.00001 0.00001 1.90262 A20 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A21 1.91857 0.00000 0.00001 -0.00004 -0.00003 1.91854 A22 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A23 1.91863 0.00000 -0.00001 0.00001 0.00000 1.91863 A24 1.91859 0.00000 0.00001 0.00001 0.00002 1.91861 A25 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 A26 1.91062 0.00000 -0.00002 0.00001 0.00000 1.91062 A27 1.91067 0.00000 0.00000 0.00003 0.00004 1.91070 A28 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91058 A29 1.91068 -0.00001 0.00000 -0.00001 -0.00001 1.91068 A30 1.91063 0.00000 0.00001 -0.00002 0.00000 1.91062 D1 3.14138 0.00000 -0.00001 -0.00001 -0.00002 3.14136 D2 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D3 -1.04735 0.00000 -0.00001 -0.00001 -0.00001 -1.04736 D4 -1.04740 0.00000 -0.00001 0.00001 0.00000 -1.04740 D5 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 D6 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D7 1.04698 0.00000 0.00000 0.00000 -0.00001 1.04697 D8 -1.04734 0.00000 0.00001 0.00001 0.00002 -1.04732 D9 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D10 3.14148 0.00000 0.00001 -0.00002 -0.00001 3.14146 D11 -1.04737 0.00000 -0.00001 -0.00002 -0.00003 -1.04740 D12 1.04702 0.00000 0.00000 -0.00005 -0.00005 1.04698 D13 -1.04733 0.00000 0.00000 -0.00002 -0.00002 -1.04735 D14 1.04701 0.00000 -0.00001 -0.00002 -0.00003 1.04698 D15 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D16 1.04705 0.00000 0.00001 -0.00002 -0.00001 1.04704 D17 3.14140 0.00000 -0.00001 -0.00002 -0.00003 3.14137 D18 -1.04740 0.00000 0.00000 -0.00005 -0.00004 -1.04744 D19 1.04683 0.00000 -0.00001 -0.00002 -0.00003 1.04680 D20 -1.04750 0.00000 0.00000 0.00000 -0.00001 -1.04751 D21 3.14126 0.00001 -0.00001 0.00002 0.00001 3.14127 D22 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 D23 1.04687 0.00000 0.00000 0.00000 0.00000 1.04687 D24 -1.04756 0.00001 0.00000 0.00002 0.00002 -1.04754 D25 -1.04755 0.00000 0.00000 -0.00003 -0.00003 -1.04758 D26 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D27 1.04688 0.00000 0.00000 0.00001 0.00001 1.04688 D28 3.14151 0.00000 -0.00002 0.00005 0.00003 3.14154 D29 -1.04726 0.00000 -0.00001 0.00005 0.00004 -1.04722 D30 1.04711 0.00000 -0.00001 0.00003 0.00002 1.04713 D31 -1.04727 0.00000 -0.00002 0.00005 0.00003 -1.04725 D32 1.04715 0.00000 -0.00001 0.00005 0.00003 1.04718 D33 3.14151 0.00000 -0.00001 0.00002 0.00001 3.14152 D34 1.04714 0.00000 -0.00003 0.00006 0.00004 1.04717 D35 3.14155 0.00000 -0.00002 0.00006 0.00004 -3.14159 D36 -1.04727 0.00000 -0.00002 0.00004 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000133 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-1.065749D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948397 0.694170 0.011518 2 1 0 -2.331561 1.718102 0.017512 3 1 0 -2.331318 0.175799 -0.871630 4 1 0 -2.300045 0.177112 0.908330 5 6 0 0.490461 -0.993439 -0.029682 6 6 0 0.490169 1.576462 1.451268 7 1 0 1.583578 -0.990983 -0.049004 8 1 0 0.151305 -1.518808 0.867119 9 1 0 0.119832 -1.520628 -0.912849 10 1 0 0.150552 1.064202 2.355442 11 1 0 1.583302 1.591667 1.439839 12 1 0 0.119809 2.605031 1.464277 13 6 0 0.438238 1.573851 -1.514381 14 1 0 1.531099 1.589375 -1.540977 15 1 0 0.067562 1.059842 -2.405276 16 1 0 0.067297 2.602282 -1.516360 17 15 0 -0.132390 0.712780 -0.020375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093291 1.780245 0.000000 4 H 1.093287 1.780225 1.780235 0.000000 5 C 2.966100 3.913884 3.168348 3.168119 0.000000 6 C 2.966130 3.168262 3.913886 3.168321 2.966075 7 H 3.913853 4.761500 4.167074 4.166949 1.093290 8 H 3.168292 4.167018 3.472515 2.981101 1.093294 9 H 3.168178 4.167046 2.981225 3.472006 1.093287 10 H 3.168042 3.471943 4.166885 2.981021 3.168318 11 H 3.913886 4.167152 4.761494 4.166996 3.168054 12 H 3.168498 2.981441 4.167212 3.472688 3.913857 13 C 2.966182 3.168484 3.168300 3.913899 2.966148 14 H 3.913888 4.167205 4.167072 4.761434 3.168259 15 H 3.168391 3.472607 2.981314 4.167105 3.168320 16 H 3.168332 2.981452 3.472298 4.167119 3.913884 17 P 1.816383 2.418360 2.418320 2.418298 1.816373 6 7 8 9 10 6 C 0.000000 7 H 3.168301 0.000000 8 H 3.168083 1.780248 0.000000 9 H 3.913842 1.780253 1.780248 0.000000 10 H 1.093289 3.472565 2.981114 4.167015 0.000000 11 H 1.093298 2.981063 3.471841 4.166925 1.780258 12 H 1.093293 4.167008 4.166970 4.761490 1.780245 13 C 2.966105 3.168203 3.913874 3.168441 3.913826 14 H 3.168158 2.981105 4.166960 3.472511 4.166988 15 H 3.913876 3.472206 4.167136 2.981425 4.761443 16 H 3.168272 4.166989 4.761451 4.167178 4.166950 17 P 1.816386 2.418299 2.418287 2.418312 2.418276 11 12 13 14 15 11 H 0.000000 12 H 1.780257 0.000000 13 C 3.168423 3.168143 0.000000 14 H 2.981274 3.472009 1.093294 0.000000 15 H 4.167160 4.166987 1.093298 1.780270 0.000000 16 H 3.472569 2.981101 1.093285 1.780253 1.780251 17 P 2.418319 2.418349 1.816346 2.418231 2.418302 16 17 16 H 0.000000 17 P 2.418277 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 -1.387364 1.117932 0.353145 2 1 0 -1.122616 1.793793 1.170708 3 1 0 -1.624779 1.709400 -0.535159 4 1 0 -2.268653 0.538616 0.641245 5 6 0 -0.453146 -1.116748 -1.358927 6 6 0 0.383906 -0.975808 1.483093 7 1 0 0.377273 -1.793305 -1.577917 8 1 0 -1.329544 -1.707497 -1.079224 9 1 0 -0.686091 -0.536797 -2.255962 10 1 0 -0.488499 -1.565430 1.777260 11 1 0 1.218287 -1.652030 1.278562 12 1 0 0.658162 -0.310586 2.306230 13 6 0 1.456588 0.974584 -0.477291 14 1 0 2.296630 0.308483 -0.691606 15 1 0 1.233652 1.565200 -1.369912 16 1 0 1.735957 1.649811 0.335909 17 15 0 0.000021 0.000039 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091267 3.3090403 3.3089879 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815644660 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976692 0.035802 0.065500 -0.201249 Ang= 24.79 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010977 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010024 0.000005734 -0.000004019 2 1 0.000007905 0.000002790 -0.000002534 3 1 -0.000004371 0.000001023 -0.000002364 4 1 0.000003351 -0.000003471 0.000003821 5 6 -0.000008584 0.000005522 -0.000002038 6 6 -0.000001277 0.000000884 -0.000004068 7 1 0.000001309 -0.000001633 -0.000003877 8 1 0.000001115 0.000001944 0.000000253 9 1 -0.000002608 0.000001645 0.000000147 10 1 0.000002917 -0.000001479 0.000003155 11 1 -0.000006269 0.000001269 -0.000000859 12 1 0.000000581 -0.000002288 -0.000001241 13 6 0.000000969 -0.000002318 -0.000016439 14 1 0.000000772 0.000004389 -0.000004264 15 1 0.000005990 0.000002266 0.000003083 16 1 -0.000003323 0.000002206 0.000001514 17 15 0.000011547 -0.000018481 0.000029731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029731 RMS 0.000006661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017734 RMS 0.000003972 Search for a local minimum. Step number 28 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 3.92D-07 DEPred=-1.07D-09 R=-3.68D+02 Trust test=-3.68D+02 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01390 0.03682 0.04661 0.05203 0.07147 Eigenvalues --- 0.08093 0.08439 0.08555 0.08795 0.08885 Eigenvalues --- 0.08982 0.09336 0.09659 0.11642 0.12568 Eigenvalues --- 0.13438 0.14525 0.15096 0.16488 0.16560 Eigenvalues --- 0.17366 0.18663 0.20727 0.21418 0.23402 Eigenvalues --- 0.26320 0.29214 0.29407 0.31824 0.31972 Eigenvalues --- 0.32857 0.33599 0.34398 0.35098 0.36170 Eigenvalues --- 0.37476 0.38260 0.41541 0.44237 0.51633 Eigenvalues --- 0.57223 0.60995 0.80939 1.03059 2.40855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.37421 0.13758 0.27304 -0.05912 0.27429 Iteration 1 RMS(Cart)= 0.00004095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R4 3.43247 0.00000 -0.00001 0.00001 0.00000 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 -0.00001 0.00000 0.00001 0.00001 3.43245 R9 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R10 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06603 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43247 0.00000 -0.00001 0.00001 0.00000 3.43248 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06603 R15 2.06601 0.00000 0.00000 0.00000 0.00001 2.06602 R16 3.43240 0.00002 0.00003 0.00000 0.00003 3.43242 A1 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A2 1.90256 0.00001 0.00002 0.00000 0.00002 1.90258 A3 1.91867 -0.00001 -0.00003 -0.00002 -0.00005 1.91862 A4 1.90258 0.00000 0.00002 0.00000 0.00002 1.90259 A5 1.91862 0.00001 -0.00003 0.00001 -0.00002 1.91860 A6 1.91859 -0.00001 0.00001 0.00000 0.00001 1.91860 A7 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A8 1.90261 0.00000 0.00000 0.00001 0.00000 1.90261 A9 1.91860 0.00000 0.00001 -0.00002 -0.00001 1.91859 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A11 1.91858 0.00000 0.00001 0.00000 0.00001 1.91860 A12 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91861 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A15 1.91856 0.00000 0.00000 0.00000 0.00000 1.91856 A16 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A17 1.91860 0.00000 0.00000 0.00000 0.00000 1.91861 A18 1.91865 0.00000 -0.00001 0.00000 -0.00001 1.91864 A19 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90260 A20 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A21 1.91854 0.00001 0.00003 0.00000 0.00003 1.91857 A22 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A23 1.91863 0.00000 -0.00001 0.00001 0.00000 1.91863 A24 1.91861 -0.00001 -0.00002 0.00001 -0.00002 1.91859 A25 1.91060 0.00000 0.00002 0.00000 0.00002 1.91062 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91070 0.00000 -0.00004 0.00000 -0.00005 1.91065 A28 1.91058 0.00000 0.00001 0.00001 0.00002 1.91060 A29 1.91068 0.00000 -0.00001 -0.00001 -0.00002 1.91066 A30 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 D1 3.14136 0.00000 0.00002 0.00002 0.00004 3.14139 D2 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04705 D3 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D4 -1.04740 0.00000 0.00000 0.00001 0.00001 -1.04739 D5 3.14149 0.00000 -0.00003 0.00000 -0.00004 3.14145 D6 1.04707 0.00000 -0.00002 0.00000 -0.00002 1.04705 D7 1.04697 0.00000 0.00001 0.00002 0.00003 1.04700 D8 -1.04732 0.00000 -0.00002 0.00000 -0.00002 -1.04734 D9 3.14144 0.00000 -0.00001 0.00000 0.00000 3.14144 D10 3.14146 0.00000 0.00000 -0.00003 -0.00002 3.14144 D11 -1.04740 0.00000 0.00003 -0.00001 0.00002 -1.04738 D12 1.04698 0.00000 0.00005 -0.00002 0.00003 1.04701 D13 -1.04735 0.00000 0.00001 -0.00002 -0.00001 -1.04736 D14 1.04698 0.00000 0.00004 -0.00001 0.00003 1.04701 D15 3.14135 0.00000 0.00006 -0.00001 0.00004 3.14140 D16 1.04704 0.00000 0.00001 -0.00002 -0.00001 1.04704 D17 3.14137 0.00000 0.00004 -0.00001 0.00003 3.14140 D18 -1.04744 0.00000 0.00006 -0.00001 0.00005 -1.04739 D19 1.04680 0.00000 0.00004 0.00003 0.00007 1.04688 D20 -1.04751 0.00000 0.00001 0.00002 0.00002 -1.04749 D21 3.14127 0.00000 0.00000 0.00003 0.00002 3.14129 D22 3.14118 0.00000 0.00004 0.00003 0.00007 3.14125 D23 1.04687 0.00000 0.00001 0.00002 0.00002 1.04689 D24 -1.04754 0.00000 0.00000 0.00002 0.00002 -1.04752 D25 -1.04758 0.00000 0.00005 0.00002 0.00007 -1.04752 D26 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D27 1.04688 0.00000 0.00000 0.00001 0.00002 1.04690 D28 3.14154 0.00000 -0.00004 0.00001 -0.00004 3.14151 D29 -1.04722 0.00000 -0.00004 0.00000 -0.00005 -1.04726 D30 1.04713 0.00000 -0.00002 0.00000 -0.00002 1.04711 D31 -1.04725 0.00000 -0.00004 0.00001 -0.00003 -1.04728 D32 1.04718 0.00000 -0.00004 0.00000 -0.00004 1.04714 D33 3.14152 0.00000 -0.00002 0.00000 -0.00002 3.14151 D34 1.04717 0.00000 -0.00005 0.00001 -0.00004 1.04713 D35 -3.14159 0.00000 -0.00005 0.00000 -0.00005 3.14154 D36 -1.04724 0.00000 -0.00003 0.00000 -0.00003 -1.04727 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-4.638331D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948394 0.694190 0.011510 2 1 0 -2.331490 1.718147 0.017482 3 1 0 -2.331289 0.175834 -0.871660 4 1 0 -2.300087 0.177145 0.908316 5 6 0 0.490470 -0.993458 -0.029679 6 6 0 0.490174 1.576464 1.451292 7 1 0 1.583588 -0.990984 -0.048997 8 1 0 0.151311 -1.518859 0.867101 9 1 0 0.119849 -1.520616 -0.912870 10 1 0 0.150592 1.064192 2.355473 11 1 0 1.583302 1.591706 1.439846 12 1 0 0.119780 2.605020 1.464296 13 6 0 0.438217 1.573830 -1.514376 14 1 0 1.531075 1.589405 -1.541002 15 1 0 0.067552 1.059794 -2.405257 16 1 0 0.067226 2.602248 -1.516362 17 15 0 -0.132385 0.712762 -0.020341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093293 1.780253 0.000000 4 H 1.093291 1.780242 1.780250 0.000000 5 C 2.966127 3.913884 3.168359 3.168178 0.000000 6 C 2.966142 3.168230 3.913889 3.168355 2.966104 7 H 3.913869 4.761475 4.167073 4.167002 1.093291 8 H 3.168341 4.167057 3.472546 2.981188 1.093292 9 H 3.168197 4.167038 2.981228 3.472060 1.093290 10 H 3.168092 3.471972 4.166929 2.981097 3.168342 11 H 3.913893 4.167098 4.761489 4.167039 3.168100 12 H 3.168470 2.981365 4.167178 3.472671 3.913875 13 C 2.966143 3.168390 3.168223 3.913882 2.966146 14 H 3.913874 4.167116 4.167020 4.761454 3.168302 15 H 3.168354 3.472535 2.981232 4.167079 3.168293 16 H 3.168249 2.981301 3.472175 4.167057 3.913881 17 P 1.816384 2.418325 2.418308 2.418310 1.816377 6 7 8 9 10 6 C 0.000000 7 H 3.168314 0.000000 8 H 3.168144 1.780254 0.000000 9 H 3.913861 1.780257 1.780250 0.000000 10 H 1.093290 3.472565 2.981175 4.167043 0.000000 11 H 1.093294 2.981097 3.471923 4.166955 1.780254 12 H 1.093292 4.167018 4.167015 4.761490 1.780252 13 C 2.966125 3.168198 3.913882 3.168400 3.913846 14 H 3.168196 2.981149 4.167015 3.472512 4.167026 15 H 3.913890 3.472178 4.167109 2.981354 4.761457 16 H 3.168294 4.166993 4.761458 4.167130 4.166974 17 P 1.816388 2.418292 2.418299 2.418307 2.418279 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168433 3.168161 0.000000 14 H 2.981307 3.472037 1.093293 0.000000 15 H 4.167164 4.167001 1.093295 1.780260 0.000000 16 H 3.472585 2.981122 1.093289 1.780255 1.780252 17 P 2.418320 2.418341 1.816360 2.418266 2.418312 16 17 16 H 0.000000 17 P 2.418280 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 -1.518444 0.879300 0.469481 2 1 0 -1.309097 1.573912 1.287390 3 1 0 -1.902993 1.441576 -0.385654 4 1 0 -2.277797 0.163564 0.795658 5 6 0 -0.361782 -1.150074 -1.358547 6 6 0 0.627978 -0.929169 1.428809 7 1 0 0.547773 -1.683547 -1.647340 8 1 0 -1.115069 -1.876213 -1.041420 9 1 0 -0.740711 -0.598295 -2.222974 10 1 0 -0.120564 -1.653852 1.760173 11 1 0 1.542344 -1.461916 1.154204 12 1 0 0.848612 -0.243643 2.251404 13 6 0 1.252241 1.199925 -0.539731 14 1 0 2.169978 0.678250 -0.824168 15 1 0 0.881769 1.763675 -1.400098 16 1 0 1.475690 1.896317 0.272912 17 15 0 0.000007 0.000019 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090593 3.3090541 3.3090021 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811085621 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996324 -0.011358 -0.032081 -0.078613 Ang= -9.83 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009876 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000613 -0.000000483 -0.000002165 2 1 0.000004446 0.000000037 0.000000970 3 1 -0.000000729 -0.000001544 0.000001590 4 1 0.000000372 -0.000000353 0.000000599 5 6 -0.000001343 -0.000008984 0.000005176 6 6 -0.000002080 -0.000005013 -0.000011559 7 1 0.000003325 -0.000008831 0.000001794 8 1 -0.000002061 0.000002736 -0.000003124 9 1 -0.000000861 -0.000000789 -0.000000699 10 1 0.000001334 0.000002579 0.000005736 11 1 -0.000002976 0.000001578 -0.000001012 12 1 0.000000722 -0.000001933 -0.000003176 13 6 0.000003900 -0.000013167 -0.000003601 14 1 -0.000003068 -0.000002638 0.000000863 15 1 0.000002530 -0.000000294 0.000003980 16 1 -0.000000626 0.000005007 -0.000008356 17 15 -0.000003499 0.000032093 0.000012984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032093 RMS 0.000006317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014568 RMS 0.000003928 Search for a local minimum. Step number 29 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.10D-06 DEPred=-4.64D-10 R=-2.37D+03 Trust test=-2.37D+03 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00532 0.02172 0.03925 0.06606 0.06977 Eigenvalues --- 0.07802 0.08034 0.08493 0.08820 0.08875 Eigenvalues --- 0.08958 0.09474 0.09990 0.11243 0.11501 Eigenvalues --- 0.14137 0.15160 0.16206 0.16765 0.18514 Eigenvalues --- 0.18881 0.19869 0.20376 0.22481 0.24611 Eigenvalues --- 0.26429 0.28970 0.30321 0.31958 0.32125 Eigenvalues --- 0.32661 0.34446 0.35241 0.35562 0.37237 Eigenvalues --- 0.37942 0.39101 0.40205 0.48219 0.52518 Eigenvalues --- 0.60238 0.72011 0.80761 1.32476 3.16370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.34863 0.10273 -0.14003 0.85499 -0.16633 Iteration 1 RMS(Cart)= 0.00006240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R3 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R4 3.43247 0.00000 -0.00001 0.00005 0.00004 3.43251 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 -0.00001 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R8 3.43245 0.00001 0.00000 0.00002 0.00002 3.43248 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R12 3.43248 -0.00001 -0.00001 0.00005 0.00004 3.43251 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 -0.00001 0.00000 0.00001 0.00001 2.06604 R15 2.06602 0.00001 0.00000 0.00002 0.00002 2.06604 R16 3.43242 0.00000 0.00001 -0.00001 0.00000 3.43242 A1 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A3 1.91862 0.00000 0.00000 -0.00004 -0.00004 1.91858 A4 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A5 1.91860 0.00000 0.00001 0.00002 0.00003 1.91863 A6 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A7 1.90260 0.00000 -0.00001 0.00002 0.00000 1.90260 A8 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A9 1.91859 0.00001 0.00002 -0.00001 0.00001 1.91860 A10 1.90260 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91860 0.00000 0.00000 0.00002 0.00002 1.91861 A12 1.91861 0.00000 0.00001 -0.00004 -0.00003 1.91858 A13 1.90260 0.00000 0.00000 -0.00003 -0.00002 1.90258 A14 1.90260 0.00000 -0.00001 0.00002 0.00000 1.90260 A15 1.91856 0.00001 0.00000 0.00004 0.00004 1.91860 A16 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90258 A17 1.91861 0.00000 0.00000 0.00000 0.00000 1.91860 A18 1.91864 0.00000 0.00001 -0.00002 -0.00001 1.91863 A19 1.90260 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90261 0.00000 0.00000 -0.00003 -0.00003 1.90257 A21 1.91857 0.00000 0.00001 -0.00003 -0.00002 1.91855 A22 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A23 1.91863 0.00000 -0.00001 0.00001 0.00000 1.91863 A24 1.91859 0.00001 -0.00001 0.00007 0.00007 1.91866 A25 1.91062 -0.00001 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A27 1.91065 0.00000 0.00001 -0.00005 -0.00004 1.91061 A28 1.91060 0.00001 -0.00001 0.00004 0.00003 1.91063 A29 1.91066 0.00000 0.00001 -0.00005 -0.00004 1.91062 A30 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 D1 3.14139 0.00000 -0.00002 0.00005 0.00004 3.14143 D2 1.04705 0.00000 0.00000 -0.00001 0.00000 1.04704 D3 -1.04736 0.00000 0.00000 -0.00002 -0.00002 -1.04738 D4 -1.04739 0.00000 -0.00001 0.00005 0.00004 -1.04735 D5 3.14145 0.00000 0.00000 -0.00001 0.00000 3.14145 D6 1.04705 0.00000 0.00000 -0.00002 -0.00002 1.04703 D7 1.04700 0.00000 -0.00002 0.00008 0.00006 1.04707 D8 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 D9 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D10 3.14144 0.00000 0.00002 -0.00005 -0.00003 3.14142 D11 -1.04738 0.00000 0.00000 -0.00001 -0.00001 -1.04739 D12 1.04701 0.00000 0.00001 0.00003 0.00004 1.04705 D13 -1.04736 0.00000 0.00002 -0.00002 0.00000 -1.04736 D14 1.04701 0.00000 0.00000 0.00001 0.00001 1.04702 D15 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D16 1.04704 0.00000 0.00002 -0.00003 -0.00001 1.04702 D17 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D18 -1.04739 0.00000 0.00000 0.00005 0.00005 -1.04734 D19 1.04688 0.00000 -0.00003 0.00016 0.00013 1.04701 D20 -1.04749 0.00000 -0.00002 0.00012 0.00010 -1.04738 D21 3.14129 0.00000 -0.00003 0.00013 0.00010 3.14139 D22 3.14125 0.00000 -0.00003 0.00016 0.00013 3.14138 D23 1.04689 0.00000 -0.00002 0.00012 0.00010 1.04699 D24 -1.04752 0.00000 -0.00003 0.00012 0.00010 -1.04742 D25 -1.04752 0.00000 -0.00002 0.00013 0.00010 -1.04741 D26 3.14131 0.00000 -0.00001 0.00009 0.00008 3.14138 D27 1.04690 0.00000 -0.00002 0.00009 0.00007 1.04698 D28 3.14151 0.00000 -0.00002 0.00004 0.00002 3.14153 D29 -1.04726 0.00000 -0.00001 0.00000 -0.00001 -1.04727 D30 1.04711 0.00000 -0.00001 0.00004 0.00003 1.04714 D31 -1.04728 0.00000 -0.00002 0.00003 0.00001 -1.04726 D32 1.04714 -0.00001 -0.00001 -0.00001 -0.00002 1.04712 D33 3.14151 0.00000 -0.00001 0.00003 0.00002 3.14153 D34 1.04713 0.00000 -0.00002 0.00005 0.00003 1.04716 D35 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14154 D36 -1.04727 0.00000 -0.00002 0.00006 0.00004 -1.04723 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000226 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-1.672108D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948401 0.694206 0.011502 2 1 0 -2.331445 1.718183 0.017462 3 1 0 -2.331315 0.175854 -0.871667 4 1 0 -2.300112 0.177194 0.908309 5 6 0 0.490492 -0.993471 -0.029698 6 6 0 0.490159 1.576480 1.451347 7 1 0 1.583616 -0.991011 -0.049022 8 1 0 0.151327 -1.518917 0.867050 9 1 0 0.119863 -1.520572 -0.912912 10 1 0 0.150678 1.064170 2.355546 11 1 0 1.583280 1.591825 1.439864 12 1 0 0.119679 2.605008 1.464383 13 6 0 0.438202 1.573791 -1.514379 14 1 0 1.531062 1.589348 -1.541015 15 1 0 0.067517 1.059732 -2.405246 16 1 0 0.067258 2.602238 -1.516438 17 15 0 -0.132369 0.712760 -0.020314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780261 0.000000 4 H 1.093282 1.780235 1.780249 0.000000 5 C 2.966167 3.913900 3.168410 3.168246 0.000000 6 C 2.966166 3.168210 3.913932 3.168360 2.966166 7 H 3.913919 4.761496 4.167133 4.167076 1.093298 8 H 3.168396 4.167106 3.472592 2.981283 1.093290 9 H 3.168201 4.167018 2.981247 3.472108 1.093284 10 H 3.168210 3.472075 4.167049 2.981207 3.168398 11 H 3.913913 4.167045 4.761534 4.167070 3.168210 12 H 3.168435 2.981282 4.167168 3.472591 3.913927 13 C 2.966119 3.168333 3.168207 3.913856 2.966116 14 H 3.913854 4.167062 4.167007 4.761435 3.168252 15 H 3.168313 3.472476 2.981191 4.167036 3.168245 16 H 3.168291 2.981304 3.472207 4.167094 3.913904 17 P 1.816406 2.418313 2.418354 2.418322 1.816389 6 7 8 9 10 6 C 0.000000 7 H 3.168401 0.000000 8 H 3.168231 1.780259 0.000000 9 H 3.913895 1.780257 1.780241 0.000000 10 H 1.093291 3.472611 2.981268 4.167093 0.000000 11 H 1.093289 2.981246 3.472078 4.167033 1.780237 12 H 1.093296 4.167116 4.167081 4.761506 1.780257 13 C 2.966183 3.168195 3.913866 3.168310 3.913912 14 H 3.168261 2.981117 4.166984 3.472406 4.167069 15 H 3.913945 3.472160 4.167058 2.981237 4.761521 16 H 3.168402 4.167024 4.761512 4.167082 4.167118 17 P 1.816408 2.418318 2.418322 2.418290 2.418329 11 12 13 14 15 11 H 0.000000 12 H 1.780244 0.000000 13 C 3.168451 3.168263 0.000000 14 H 2.981338 3.472173 1.093295 0.000000 15 H 4.167197 4.167088 1.093301 1.780267 0.000000 16 H 3.472604 2.981283 1.093301 1.780245 1.780254 17 P 2.418331 2.418357 1.816358 2.418252 2.418315 16 17 16 H 0.000000 17 P 2.418339 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 0.377515 1.511212 -0.934349 2 1 0 0.168456 2.391106 -0.320047 3 1 0 1.432797 1.518876 -1.220038 4 1 0 -0.236395 1.553744 -1.837992 5 6 0 0.351248 -1.453248 -1.031484 6 6 0 -1.755013 0.000211 0.468270 7 1 0 0.126624 -2.367656 -0.475875 8 1 0 -0.263011 -1.425826 -1.935485 9 1 0 1.406317 -1.460647 -1.317916 10 1 0 -2.379857 0.035323 -0.428180 11 1 0 -1.990585 -0.906894 1.031251 12 1 0 -1.974740 0.872313 1.089925 13 6 0 1.026253 -0.058160 1.497537 14 1 0 0.804828 -0.965445 2.065956 15 1 0 2.084808 -0.058651 1.224097 16 1 0 0.820745 0.813774 2.124277 17 15 0 0.000000 -0.000007 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090367 3.3090034 3.3089340 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6794590442 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.658730 0.085319 0.631761 0.399592 Ang= 97.59 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012710 A.U. after 6 cycles NFock= 6 Conv=0.73D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011526 0.000004323 -0.000008169 2 1 0.000000278 -0.000000842 -0.000003573 3 1 0.000002960 0.000000593 0.000002546 4 1 -0.000001707 -0.000004036 0.000006074 5 6 0.000001806 0.000014311 -0.000001393 6 6 -0.000001282 -0.000003077 -0.000005705 7 1 -0.000004857 0.000000536 0.000000746 8 1 -0.000000235 -0.000002127 0.000000452 9 1 0.000000087 0.000001769 -0.000005418 10 1 -0.000001861 0.000000321 -0.000000852 11 1 0.000001222 -0.000001269 -0.000001021 12 1 -0.000001813 -0.000004329 -0.000001071 13 6 0.000010173 0.000016488 -0.000010328 14 1 -0.000000554 -0.000000550 -0.000004262 15 1 0.000001555 0.000003503 0.000002657 16 1 0.000000006 -0.000006827 0.000006145 17 15 -0.000017305 -0.000018788 0.000023172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023172 RMS 0.000006926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014678 RMS 0.000003955 Search for a local minimum. Step number 30 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.83D-06 DEPred=-1.67D-09 R= 1.70D+03 TightC=F SS= 1.41D+00 RLast= 3.75D-04 DXNew= 8.4090D-02 1.1253D-03 Trust test= 1.70D+03 RLast= 3.75D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 ITU= 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01029 0.02222 0.04643 0.05362 0.07130 Eigenvalues --- 0.08146 0.08313 0.08555 0.08758 0.08885 Eigenvalues --- 0.08982 0.09456 0.09856 0.12051 0.12619 Eigenvalues --- 0.14094 0.15744 0.16264 0.16690 0.17987 Eigenvalues --- 0.19298 0.20088 0.21255 0.23454 0.25143 Eigenvalues --- 0.26071 0.27353 0.30110 0.31936 0.32196 Eigenvalues --- 0.32648 0.34323 0.35455 0.35940 0.36538 Eigenvalues --- 0.37792 0.38631 0.45832 0.46346 0.50141 Eigenvalues --- 0.60669 0.71249 0.98036 1.22930 2.84904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.40310 0.19808 0.03059 0.01922 0.34901 Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06603 R3 2.06600 0.00001 0.00001 0.00000 0.00001 2.06602 R4 3.43251 -0.00001 -0.00003 0.00000 -0.00003 3.43247 R5 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R8 3.43248 -0.00001 -0.00001 -0.00001 -0.00002 3.43245 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43251 -0.00001 -0.00003 0.00000 -0.00003 3.43248 R13 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R14 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R15 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R16 3.43242 0.00001 0.00001 0.00000 0.00001 3.43243 A1 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A2 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A3 1.91858 0.00000 0.00003 0.00000 0.00003 1.91860 A4 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A5 1.91863 0.00000 -0.00003 0.00000 -0.00003 1.91860 A6 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A7 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91860 0.00000 0.00000 0.00000 0.00000 1.91861 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91861 0.00000 -0.00001 0.00000 -0.00001 1.91860 A12 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A13 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A14 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A15 1.91860 0.00000 -0.00002 0.00002 0.00000 1.91859 A16 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A17 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A18 1.91863 0.00000 0.00001 -0.00001 0.00000 1.91863 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90260 A20 1.90257 0.00000 0.00002 0.00000 0.00002 1.90259 A21 1.91855 0.00001 0.00002 0.00000 0.00001 1.91857 A22 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A23 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A24 1.91866 -0.00001 -0.00005 0.00001 -0.00004 1.91862 A25 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A26 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A27 1.91061 0.00000 0.00002 0.00000 0.00002 1.91063 A28 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91062 A29 1.91062 0.00000 0.00003 -0.00001 0.00002 1.91064 A30 1.91067 0.00000 -0.00003 0.00000 -0.00003 1.91064 D1 3.14143 0.00000 -0.00002 0.00002 -0.00001 3.14142 D2 1.04704 0.00000 0.00000 0.00000 0.00000 1.04704 D3 -1.04738 0.00000 0.00002 0.00000 0.00002 -1.04736 D4 -1.04735 0.00000 -0.00003 0.00002 -0.00001 -1.04736 D5 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D6 1.04703 0.00000 0.00001 0.00001 0.00002 1.04705 D7 1.04707 0.00000 -0.00005 0.00002 -0.00003 1.04704 D8 -1.04732 0.00000 -0.00002 0.00001 -0.00002 -1.04734 D9 3.14144 0.00000 -0.00001 0.00001 0.00000 3.14144 D10 3.14142 0.00000 0.00002 -0.00001 0.00002 3.14143 D11 -1.04739 0.00000 0.00002 0.00000 0.00002 -1.04737 D12 1.04705 0.00000 -0.00001 0.00000 -0.00001 1.04704 D13 -1.04736 0.00000 0.00001 0.00000 0.00001 -1.04735 D14 1.04702 0.00000 0.00001 0.00001 0.00001 1.04703 D15 3.14146 0.00000 -0.00002 0.00001 -0.00002 3.14144 D16 1.04702 0.00000 0.00001 -0.00001 0.00001 1.04703 D17 3.14140 0.00000 0.00001 0.00001 0.00001 3.14142 D18 -1.04734 0.00000 -0.00002 0.00000 -0.00002 -1.04736 D19 1.04701 0.00000 -0.00009 0.00003 -0.00005 1.04695 D20 -1.04738 0.00000 -0.00007 0.00003 -0.00004 -1.04743 D21 3.14139 0.00000 -0.00007 0.00003 -0.00004 3.14135 D22 3.14138 0.00000 -0.00008 0.00004 -0.00005 3.14133 D23 1.04699 0.00000 -0.00007 0.00003 -0.00004 1.04695 D24 -1.04742 0.00000 -0.00007 0.00003 -0.00004 -1.04746 D25 -1.04741 0.00000 -0.00007 0.00002 -0.00004 -1.04745 D26 3.14138 0.00000 -0.00005 0.00002 -0.00003 3.14135 D27 1.04698 0.00000 -0.00005 0.00002 -0.00003 1.04694 D28 3.14153 0.00000 -0.00002 0.00002 0.00000 3.14153 D29 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D30 1.04714 0.00000 -0.00003 0.00002 -0.00001 1.04713 D31 -1.04726 0.00000 -0.00001 0.00002 0.00001 -1.04726 D32 1.04712 0.00000 0.00001 0.00001 0.00002 1.04713 D33 3.14153 0.00000 -0.00002 0.00001 0.00000 3.14153 D34 1.04716 0.00000 -0.00003 0.00002 -0.00001 1.04715 D35 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14154 D36 -1.04723 0.00000 -0.00003 0.00002 -0.00002 -1.04725 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-1.159007D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948392 0.694193 0.011503 2 1 0 -2.331468 1.718158 0.017461 3 1 0 -2.331277 0.175832 -0.871669 4 1 0 -2.300099 0.177164 0.908311 5 6 0 0.490473 -0.993462 -0.029685 6 6 0 0.490168 1.576473 1.451315 7 1 0 1.583595 -0.991010 -0.048998 8 1 0 0.151300 -1.518893 0.867071 9 1 0 0.119853 -1.520585 -0.912896 10 1 0 0.150655 1.064193 2.355519 11 1 0 1.583292 1.591770 1.439830 12 1 0 0.119723 2.605013 1.464328 13 6 0 0.438210 1.573815 -1.514370 14 1 0 1.531066 1.589375 -1.541010 15 1 0 0.067527 1.059774 -2.405242 16 1 0 0.067243 2.602246 -1.516379 17 15 0 -0.132378 0.712759 -0.020319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093294 1.780258 0.000000 4 H 1.093290 1.780242 1.780253 0.000000 5 C 2.966132 3.913880 3.168353 3.168201 0.000000 6 C 2.966151 3.168224 3.913898 3.168361 2.966130 7 H 3.913885 4.761483 4.167077 4.167031 1.093295 8 H 3.168352 4.167070 3.472535 2.981219 1.093292 9 H 3.168184 4.167012 2.981202 3.472076 1.093288 10 H 3.168172 3.472049 4.167003 2.981179 3.168379 11 H 3.913893 4.167068 4.761487 4.167056 3.168147 12 H 3.168443 2.981321 4.167157 3.472628 3.913892 13 C 2.966124 3.168352 3.168198 3.913867 2.966131 14 H 3.913857 4.167084 4.166991 4.761444 3.168278 15 H 3.168318 3.472483 2.981185 4.167048 3.168269 16 H 3.168261 2.981290 3.472180 4.167068 3.913885 17 P 1.816388 2.418315 2.418314 2.418311 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168357 0.000000 8 H 3.168196 1.780255 0.000000 9 H 3.913872 1.780256 1.780246 0.000000 10 H 1.093291 3.472589 2.981244 4.167081 0.000000 11 H 1.093292 2.981168 3.472014 4.166981 1.780246 12 H 1.093294 4.167068 4.167050 4.761486 1.780253 13 C 2.966142 3.168209 3.913876 3.168348 3.913879 14 H 3.168225 2.981149 4.167006 3.472449 4.167049 15 H 3.913903 3.472184 4.167082 2.981289 4.761489 16 H 3.168326 4.167016 4.761480 4.167096 4.167033 17 P 1.816390 2.418308 2.418306 2.418292 2.418310 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168412 3.168193 0.000000 14 H 2.981299 3.472099 1.093292 0.000000 15 H 4.167150 4.167021 1.093296 1.780258 0.000000 16 H 3.472555 2.981171 1.093293 1.780250 1.780252 17 P 2.418310 2.418338 1.816364 2.418265 2.418313 16 17 16 H 0.000000 17 P 2.418306 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 1.171523 -0.563637 -1.268501 2 1 0 1.373911 0.245906 -1.974876 3 1 0 2.110279 -0.869717 -0.799092 4 1 0 0.751387 -1.413996 -1.812243 5 6 0 -0.327483 -1.353672 1.165994 6 6 0 -1.554082 0.505429 -0.792865 7 1 0 -1.032159 -1.022224 1.933371 8 1 0 -0.755456 -2.207897 0.634554 9 1 0 0.603620 -1.664026 1.647665 10 1 0 -1.988010 -0.339341 -1.334487 11 1 0 -2.265210 0.846039 -0.035522 12 1 0 -1.365509 1.320639 -1.496545 13 6 0 0.710042 1.411871 0.895360 14 1 0 0.010473 1.757362 1.661210 15 1 0 1.646369 1.115699 1.375849 16 1 0 0.910257 2.231510 0.200094 17 15 0 0.000003 0.000007 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090509 3.3090209 3.3090156 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807725161 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760163 0.593437 0.199034 0.174272 Ang= 81.04 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011482 A.U. after 6 cycles NFock= 6 Conv=0.42D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007079 -0.000006453 0.000000684 2 1 -0.000000611 0.000000049 -0.000001429 3 1 0.000006939 -0.000002949 0.000003370 4 1 0.000000177 -0.000000151 0.000002743 5 6 0.000011870 -0.000005168 0.000004444 6 6 -0.000003709 -0.000002424 -0.000000734 7 1 -0.000005405 0.000003267 0.000001418 8 1 0.000001126 0.000000633 0.000002353 9 1 0.000000663 -0.000005317 -0.000003581 10 1 -0.000000993 -0.000004116 -0.000001507 11 1 -0.000000152 -0.000000001 -0.000000021 12 1 -0.000001154 -0.000001964 -0.000003258 13 6 0.000000136 0.000000673 -0.000003152 14 1 0.000000670 0.000000242 -0.000005624 15 1 0.000000192 0.000003361 0.000003769 16 1 0.000001041 0.000000596 -0.000001723 17 15 -0.000017868 0.000019723 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019723 RMS 0.000005030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013389 RMS 0.000003605 Search for a local minimum. Step number 31 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.23D-06 DEPred=-1.16D-09 R=-1.06D+03 Trust test=-1.06D+03 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 ITU= 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00548 0.01018 0.03779 0.05122 0.07101 Eigenvalues --- 0.07573 0.08212 0.08535 0.08693 0.08826 Eigenvalues --- 0.08969 0.09387 0.09760 0.11097 0.12129 Eigenvalues --- 0.13927 0.15441 0.16593 0.16861 0.17631 Eigenvalues --- 0.19333 0.19799 0.22427 0.24021 0.25023 Eigenvalues --- 0.25735 0.26837 0.31498 0.32011 0.32332 Eigenvalues --- 0.33550 0.33995 0.35292 0.36619 0.36742 Eigenvalues --- 0.38200 0.38458 0.42727 0.48825 0.53077 Eigenvalues --- 0.67574 0.73824 1.07527 1.47272 2.80827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.22158 0.13189 0.33066 0.19677 0.11910 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43247 -0.00001 0.00000 -0.00001 -0.00001 3.43246 R5 2.06603 -0.00001 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R7 2.06602 0.00001 0.00000 0.00000 0.00000 2.06602 R8 3.43245 0.00001 0.00000 -0.00001 -0.00001 3.43244 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43248 -0.00001 0.00000 -0.00001 -0.00001 3.43247 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R15 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06602 R16 3.43243 0.00001 -0.00001 0.00003 0.00001 3.43244 A1 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90260 A2 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90258 A3 1.91860 0.00000 0.00002 0.00000 0.00002 1.91862 A4 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A5 1.91860 -0.00001 0.00000 0.00000 0.00000 1.91860 A6 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91858 A7 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91861 0.00000 -0.00001 0.00001 0.00001 1.91861 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A11 1.91860 0.00000 -0.00001 -0.00001 -0.00002 1.91859 A12 1.91859 0.00001 0.00001 0.00000 0.00001 1.91860 A13 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A14 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A15 1.91859 -0.00001 -0.00002 0.00003 0.00001 1.91860 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91859 0.00000 0.00001 -0.00002 -0.00001 1.91859 A18 1.91863 0.00000 0.00001 -0.00002 -0.00001 1.91862 A19 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A20 1.90259 0.00000 0.00001 -0.00001 -0.00001 1.90259 A21 1.91857 0.00001 0.00000 0.00000 0.00000 1.91856 A22 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A23 1.91863 0.00000 0.00000 -0.00002 -0.00001 1.91861 A24 1.91862 0.00000 -0.00001 0.00002 0.00001 1.91863 A25 1.91063 0.00000 -0.00001 -0.00001 -0.00001 1.91061 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91063 0.00000 0.00002 0.00000 0.00002 1.91065 A28 1.91062 -0.00001 -0.00002 0.00001 -0.00001 1.91061 A29 1.91064 0.00000 0.00001 -0.00001 0.00001 1.91065 A30 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91065 D1 3.14142 0.00000 -0.00003 0.00002 -0.00001 3.14142 D2 1.04704 0.00001 0.00000 0.00002 0.00002 1.04707 D3 -1.04736 0.00000 0.00000 0.00001 0.00001 -1.04735 D4 -1.04736 0.00000 -0.00002 0.00002 0.00000 -1.04735 D5 3.14145 0.00001 0.00001 0.00002 0.00003 3.14148 D6 1.04705 0.00000 0.00001 0.00001 0.00001 1.04706 D7 1.04704 0.00000 -0.00003 0.00003 0.00000 1.04704 D8 -1.04734 0.00000 0.00000 0.00003 0.00003 -1.04731 D9 3.14144 0.00000 0.00000 0.00002 0.00001 3.14146 D10 3.14143 0.00000 0.00001 -0.00001 0.00000 3.14144 D11 -1.04737 0.00000 -0.00001 -0.00001 -0.00002 -1.04739 D12 1.04704 0.00000 -0.00002 0.00000 -0.00002 1.04702 D13 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D14 1.04703 0.00000 -0.00002 -0.00001 -0.00003 1.04700 D15 3.14144 0.00000 -0.00003 0.00000 -0.00003 3.14141 D16 1.04703 0.00000 0.00001 -0.00001 -0.00001 1.04703 D17 3.14142 0.00000 -0.00002 -0.00001 -0.00003 3.14139 D18 -1.04736 0.00000 -0.00003 0.00000 -0.00003 -1.04739 D19 1.04695 0.00000 -0.00006 0.00004 -0.00002 1.04693 D20 -1.04743 0.00000 -0.00004 0.00005 0.00001 -1.04742 D21 3.14135 0.00000 -0.00004 0.00005 0.00001 3.14136 D22 3.14133 0.00000 -0.00006 0.00004 -0.00002 3.14131 D23 1.04695 0.00000 -0.00004 0.00005 0.00001 1.04695 D24 -1.04746 0.00000 -0.00004 0.00005 0.00001 -1.04745 D25 -1.04745 0.00000 -0.00005 0.00002 -0.00003 -1.04749 D26 3.14135 0.00000 -0.00003 0.00002 0.00000 3.14135 D27 1.04694 0.00000 -0.00003 0.00002 0.00000 1.04694 D28 3.14153 0.00000 -0.00001 0.00005 0.00004 3.14157 D29 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04722 D30 1.04713 0.00000 -0.00001 0.00004 0.00003 1.04716 D31 -1.04726 0.00000 -0.00001 0.00003 0.00003 -1.04723 D32 1.04713 0.00000 0.00001 0.00002 0.00003 1.04716 D33 3.14153 0.00000 -0.00001 0.00003 0.00002 3.14155 D34 1.04715 0.00000 -0.00001 0.00004 0.00004 1.04719 D35 3.14154 0.00000 0.00001 0.00003 0.00004 3.14159 D36 -1.04725 0.00000 -0.00001 0.00004 0.00003 -1.04721 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000104 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.064142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948390 0.694182 0.011508 2 1 0 -2.331495 1.718138 0.017467 3 1 0 -2.331278 0.175806 -0.871653 4 1 0 -2.300057 0.177154 0.908333 5 6 0 0.490465 -0.993446 -0.029686 6 6 0 0.490154 1.576462 1.451310 7 1 0 1.583584 -0.991002 -0.049005 8 1 0 0.151296 -1.518851 0.867092 9 1 0 0.119835 -1.520591 -0.912882 10 1 0 0.150638 1.064177 2.355512 11 1 0 1.583278 1.591753 1.439825 12 1 0 0.119716 2.605004 1.464319 13 6 0 0.438225 1.573831 -1.514381 14 1 0 1.531081 1.589356 -1.541027 15 1 0 0.067523 1.059802 -2.405246 16 1 0 0.067298 2.602274 -1.516383 17 15 0 -0.132382 0.712769 -0.020333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093293 1.780258 0.000000 4 H 1.093289 1.780241 1.780260 0.000000 5 C 2.966108 3.913868 3.168326 3.168153 0.000000 6 C 2.966133 3.168230 3.913882 3.168306 2.966105 7 H 3.913865 4.761480 4.167053 4.166983 1.093292 8 H 3.168315 4.167038 3.472502 2.981151 1.093296 9 H 3.168165 4.167005 2.981177 3.472036 1.093290 10 H 3.168149 3.472047 4.166978 2.981115 3.168354 11 H 3.913873 4.167076 4.761468 4.166997 3.168116 12 H 3.168432 2.981333 4.167149 3.472589 3.913866 13 C 2.966150 3.168395 3.168235 3.913877 2.966136 14 H 3.913875 4.167131 4.167013 4.761438 3.168265 15 H 3.168325 3.472496 2.981208 4.167050 3.168279 16 H 3.168322 2.981376 3.472260 4.167112 3.913891 17 P 1.816382 2.418324 2.418308 2.418288 1.816369 6 7 8 9 10 6 C 0.000000 7 H 3.168344 0.000000 8 H 3.168138 1.780255 0.000000 9 H 3.913858 1.780255 1.780253 0.000000 10 H 1.093293 3.472578 2.981179 4.167059 0.000000 11 H 1.093291 2.981147 3.471952 4.166963 1.780246 12 H 1.093295 4.167052 4.166996 4.761473 1.780262 13 C 2.966147 3.168209 3.913876 3.168379 3.913889 14 H 3.168245 2.981130 4.166989 3.472457 4.167068 15 H 3.913896 3.472191 4.167093 2.981328 4.761486 16 H 3.168328 4.167008 4.761479 4.167132 4.167045 17 P 1.816384 2.418304 2.418289 2.418296 2.418311 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168407 3.168188 0.000000 14 H 2.981310 3.472116 1.093292 0.000000 15 H 4.167140 4.167002 1.093291 1.780254 0.000000 16 H 3.472538 2.981164 1.093291 1.780244 1.780252 17 P 2.418298 2.418325 1.816371 2.418269 2.418306 16 17 16 H 0.000000 17 P 2.418319 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757116 -1.455600 -0.779254 2 1 0 -0.437378 -1.528594 -1.822197 3 1 0 -0.453302 -2.362326 -0.249316 4 1 0 -1.846670 -1.371714 -0.745840 5 6 0 -0.539397 0.109384 1.730969 6 6 0 -0.512450 1.498362 -0.889679 7 1 0 -0.087603 0.983480 2.207547 8 1 0 -1.627839 0.201441 1.776968 9 1 0 -0.234758 -0.789449 2.273720 10 1 0 -1.600784 1.597157 -0.857169 11 1 0 -0.060860 2.379640 -0.426321 12 1 0 -0.191101 1.440480 -1.933076 13 6 0 1.808942 -0.152146 -0.062037 14 1 0 2.272514 0.720750 0.405339 15 1 0 2.125722 -1.052202 0.471663 16 1 0 2.141911 -0.218583 -1.101269 17 15 0 0.000018 -0.000005 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090718 3.3090434 3.3090066 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811701614 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777652 0.225891 -0.182600 0.557573 Ang= 77.91 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012927 A.U. after 5 cycles NFock= 5 Conv=0.97D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001383 0.000002231 -0.000001777 2 1 0.000000805 -0.000000608 -0.000000030 3 1 -0.000000587 0.000000259 0.000002126 4 1 -0.000000856 -0.000002492 0.000000612 5 6 -0.000001794 -0.000003244 0.000002208 6 6 -0.000000645 0.000001935 -0.000005300 7 1 -0.000000364 0.000000483 -0.000001055 8 1 -0.000000636 -0.000001675 -0.000003254 9 1 0.000001480 0.000003003 -0.000002283 10 1 0.000001314 0.000002595 -0.000003106 11 1 0.000002799 -0.000001110 -0.000001790 12 1 -0.000000625 -0.000004736 0.000003567 13 6 0.000002646 0.000002137 -0.000001596 14 1 0.000000036 -0.000001323 -0.000001149 15 1 -0.000000798 0.000001163 -0.000001469 16 1 0.000000658 -0.000001354 -0.000000602 17 15 -0.000004818 0.000002735 0.000014897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014897 RMS 0.000002965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005055 RMS 0.000001821 Search for a local minimum. Step number 32 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.44D-06 DEPred=-1.06D-09 R= 1.36D+03 TightC=F SS= 1.41D+00 RLast= 1.56D-04 DXNew= 8.4090D-02 4.6667D-04 Trust test= 1.36D+03 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 -1 ITU= 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.01209 0.01567 0.05041 0.06560 Eigenvalues --- 0.07165 0.08179 0.08205 0.08754 0.08877 Eigenvalues --- 0.09054 0.09792 0.10087 0.10604 0.11934 Eigenvalues --- 0.12595 0.14230 0.15123 0.17058 0.17341 Eigenvalues --- 0.19144 0.19768 0.21812 0.23127 0.25005 Eigenvalues --- 0.26727 0.28562 0.30680 0.31816 0.32402 Eigenvalues --- 0.33588 0.34148 0.36110 0.36424 0.37508 Eigenvalues --- 0.38459 0.42354 0.44094 0.50377 0.56928 Eigenvalues --- 0.70227 0.79156 0.81873 1.35638 2.63221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.45479399D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11875 0.65355 -0.53904 -0.60129 0.36802 Iteration 1 RMS(Cart)= 0.00012012 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00001 0.00001 2.06604 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R3 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R4 3.43246 0.00000 -0.00002 0.00001 -0.00001 3.43246 R5 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R6 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R7 2.06602 0.00000 0.00000 0.00003 0.00003 2.06605 R8 3.43244 0.00000 -0.00002 -0.00001 -0.00002 3.43242 R9 2.06602 0.00000 0.00000 0.00001 0.00001 2.06604 R10 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R11 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R12 3.43247 -0.00001 -0.00002 0.00001 -0.00001 3.43246 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R14 2.06602 0.00000 0.00000 -0.00003 -0.00003 2.06599 R15 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R16 3.43244 0.00001 0.00000 0.00003 0.00003 3.43248 A1 1.90260 0.00000 0.00000 0.00004 0.00004 1.90265 A2 1.90258 0.00000 -0.00001 0.00003 0.00002 1.90261 A3 1.91862 0.00000 0.00003 -0.00001 0.00002 1.91864 A4 1.90261 0.00000 0.00000 0.00009 0.00009 1.90270 A5 1.91860 0.00000 -0.00001 -0.00012 -0.00013 1.91847 A6 1.91858 0.00000 -0.00001 -0.00003 -0.00004 1.91854 A7 1.90260 0.00000 -0.00001 0.00002 0.00002 1.90261 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91861 0.00000 0.00001 0.00001 0.00002 1.91863 A10 1.90260 0.00000 0.00000 0.00003 0.00003 1.90262 A11 1.91859 0.00000 -0.00001 0.00000 0.00000 1.91858 A12 1.91860 0.00000 0.00001 -0.00007 -0.00006 1.91854 A13 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A14 1.90261 0.00000 0.00000 0.00007 0.00007 1.90268 A15 1.91860 0.00000 0.00001 0.00008 0.00009 1.91869 A16 1.90259 0.00000 0.00000 0.00005 0.00005 1.90265 A17 1.91859 0.00000 -0.00001 -0.00010 -0.00011 1.91847 A18 1.91862 0.00000 0.00000 -0.00006 -0.00007 1.91855 A19 1.90260 0.00000 0.00000 -0.00005 -0.00005 1.90256 A20 1.90259 0.00000 0.00001 -0.00006 -0.00006 1.90253 A21 1.91856 0.00000 0.00000 0.00003 0.00003 1.91859 A22 1.90260 0.00000 0.00001 0.00000 0.00000 1.90260 A23 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A24 1.91863 0.00000 -0.00001 0.00009 0.00008 1.91871 A25 1.91061 0.00000 -0.00001 0.00000 -0.00002 1.91060 A26 1.91063 0.00000 0.00000 0.00004 0.00005 1.91067 A27 1.91065 0.00000 0.00002 -0.00004 -0.00002 1.91063 A28 1.91061 0.00000 -0.00001 0.00004 0.00003 1.91064 A29 1.91065 0.00000 0.00001 -0.00006 -0.00005 1.91060 A30 1.91065 0.00000 -0.00002 0.00002 0.00001 1.91066 D1 3.14142 0.00000 -0.00001 0.00016 0.00015 3.14156 D2 1.04707 0.00000 0.00001 0.00008 0.00009 1.04715 D3 -1.04735 0.00000 0.00001 0.00005 0.00006 -1.04729 D4 -1.04735 0.00000 0.00000 0.00013 0.00013 -1.04723 D5 3.14148 0.00000 0.00002 0.00005 0.00007 3.14155 D6 1.04706 0.00000 0.00002 0.00002 0.00004 1.04710 D7 1.04704 0.00000 -0.00002 0.00015 0.00013 1.04717 D8 -1.04731 0.00000 0.00000 0.00007 0.00007 -1.04724 D9 3.14146 0.00000 0.00001 0.00004 0.00005 3.14150 D10 3.14144 0.00000 0.00001 -0.00008 -0.00007 3.14137 D11 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D12 1.04702 0.00000 -0.00001 0.00001 0.00000 1.04702 D13 -1.04736 0.00000 0.00001 -0.00004 -0.00004 -1.04739 D14 1.04700 0.00000 0.00000 0.00003 0.00003 1.04703 D15 3.14141 0.00000 -0.00002 0.00005 0.00003 3.14144 D16 1.04703 0.00000 0.00001 -0.00005 -0.00004 1.04698 D17 3.14139 0.00000 0.00000 0.00003 0.00003 3.14141 D18 -1.04739 0.00000 -0.00002 0.00005 0.00003 -1.04737 D19 1.04693 0.00000 -0.00004 0.00030 0.00026 1.04719 D20 -1.04742 0.00000 -0.00002 0.00025 0.00023 -1.04719 D21 3.14136 0.00000 -0.00002 0.00028 0.00027 -3.14156 D22 3.14131 0.00000 -0.00004 0.00024 0.00021 3.14152 D23 1.04695 0.00000 -0.00001 0.00020 0.00018 1.04714 D24 -1.04745 0.00000 -0.00001 0.00023 0.00022 -1.04724 D25 -1.04749 0.00000 -0.00004 0.00020 0.00016 -1.04733 D26 3.14135 0.00000 -0.00002 0.00015 0.00013 3.14148 D27 1.04694 0.00000 -0.00002 0.00018 0.00017 1.04711 D28 3.14157 0.00000 0.00002 0.00018 0.00021 -3.14141 D29 -1.04722 0.00000 0.00003 0.00011 0.00014 -1.04708 D30 1.04716 0.00000 0.00001 0.00014 0.00016 1.04732 D31 -1.04723 0.00000 0.00002 0.00014 0.00016 -1.04707 D32 1.04716 0.00000 0.00003 0.00007 0.00009 1.04726 D33 3.14155 0.00000 0.00001 0.00010 0.00011 -3.14153 D34 1.04719 0.00000 0.00002 0.00019 0.00021 1.04740 D35 3.14159 0.00000 0.00003 0.00012 0.00014 -3.14146 D36 -1.04721 0.00000 0.00001 0.00015 0.00016 -1.04706 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000447 0.000060 NO RMS Displacement 0.000120 0.000040 NO Predicted change in Energy=-1.272628D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948406 0.694167 0.011493 2 1 0 -2.331550 1.718115 0.017338 3 1 0 -2.331112 0.175698 -0.871685 4 1 0 -2.300065 0.177195 0.908359 5 6 0 0.490436 -0.993423 -0.029679 6 6 0 0.490134 1.576481 1.451366 7 1 0 1.583550 -0.991004 -0.049019 8 1 0 0.151250 -1.518862 0.867085 9 1 0 0.119773 -1.520490 -0.912927 10 1 0 0.150875 1.064118 2.355628 11 1 0 1.583250 1.591887 1.439670 12 1 0 0.119538 2.604960 1.464388 13 6 0 0.438226 1.573819 -1.514344 14 1 0 1.531077 1.589203 -1.541092 15 1 0 0.067428 1.059843 -2.405179 16 1 0 0.067489 2.602327 -1.516363 17 15 0 -0.132402 0.712783 -0.020267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093300 0.000000 3 H 1.093287 1.780285 0.000000 4 H 1.093294 1.780265 1.780315 0.000000 5 C 2.966076 3.913854 3.168115 3.168148 0.000000 6 C 2.966175 3.168343 3.913845 3.168292 2.966125 7 H 3.913844 4.761485 4.166840 4.166981 1.093288 8 H 3.168294 4.167060 3.472316 2.981151 1.093307 9 H 3.168063 4.166886 2.980871 3.472007 1.093306 10 H 3.168408 3.472426 4.167145 2.981330 3.168354 11 H 3.913846 4.167088 4.761322 4.166988 3.168131 12 H 3.168348 2.981321 4.167041 3.472419 3.913842 13 C 2.966139 3.168364 3.168121 3.913858 2.966089 14 H 3.913875 4.167159 4.166846 4.761431 3.168163 15 H 3.168219 3.472320 2.980991 4.166968 3.168254 16 H 3.168479 2.981520 3.472381 4.167236 3.913890 17 P 1.816378 2.418339 2.418202 2.418257 1.816357 6 7 8 9 10 6 C 0.000000 7 H 3.168389 0.000000 8 H 3.168181 1.780270 0.000000 9 H 3.913857 1.780263 1.780291 0.000000 10 H 1.093299 3.472522 2.981198 4.167087 0.000000 11 H 1.093287 2.981194 3.472065 4.166937 1.780230 12 H 1.093289 4.167096 4.166975 4.761403 1.780305 13 C 2.966165 3.168164 3.913852 3.168259 3.913955 14 H 3.168364 2.981024 4.166930 3.472255 4.167145 15 H 3.913889 3.472188 4.167068 2.981219 4.761540 16 H 3.168344 4.166962 4.761517 4.167072 4.167176 17 P 1.816378 2.418306 2.418282 2.418251 2.418379 11 12 13 14 15 11 H 0.000000 12 H 1.780276 0.000000 13 C 3.168218 3.168226 0.000000 14 H 2.981220 3.472336 1.093286 0.000000 15 H 4.166971 4.166971 1.093275 1.780207 0.000000 16 H 3.472269 2.981207 1.093288 1.780203 1.780239 17 P 2.418202 2.418266 1.816388 2.418302 2.418302 16 17 16 H 0.000000 17 P 2.418396 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 0.531765 -1.341092 -1.103607 2 1 0 0.379071 -1.048646 -2.145943 3 1 0 1.592132 -1.555289 -0.945440 4 1 0 -0.048644 -2.244617 -0.898522 5 6 0 0.258885 -0.498754 1.727225 6 6 0 -1.762205 0.345783 -0.272738 7 1 0 -0.058742 0.303665 2.398428 8 1 0 -0.323062 -1.397924 1.946660 9 1 0 1.317851 -0.708994 1.899581 10 1 0 -2.354379 -0.549127 -0.063523 11 1 0 -2.090193 1.152409 0.388364 12 1 0 -1.926488 0.646996 -1.310795 13 6 0 0.971571 1.494038 -0.350886 14 1 0 0.657462 2.306486 0.309825 15 1 0 2.034147 1.294061 -0.189045 16 1 0 0.821106 1.801187 -1.389297 17 15 0 -0.000024 -0.000003 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091082 3.3090728 3.3089816 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6816383200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.853566 -0.110440 -0.141976 -0.488949 Ang= -62.80 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011415 A.U. after 7 cycles NFock= 7 Conv=0.23D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012477 0.000006557 0.000002271 2 1 0.000002180 -0.000005853 -0.000001702 3 1 -0.000011734 -0.000003021 0.000003632 4 1 -0.000008371 -0.000002594 -0.000006640 5 6 -0.000009471 -0.000011411 -0.000000495 6 6 0.000008042 -0.000007974 -0.000010502 7 1 0.000001664 -0.000000031 0.000002286 8 1 0.000002672 0.000001437 -0.000010488 9 1 0.000003901 0.000004838 0.000008350 10 1 -0.000004368 0.000003402 -0.000007438 11 1 0.000004629 0.000008633 0.000004611 12 1 0.000001517 0.000002526 0.000005009 13 6 0.000011753 0.000005227 0.000004887 14 1 0.000005151 -0.000001876 0.000000928 15 1 -0.000006343 -0.000004549 -0.000011281 16 1 -0.000007421 -0.000001690 0.000008352 17 15 -0.000006276 0.000006380 0.000008220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012477 RMS 0.000006480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016664 RMS 0.000005153 Search for a local minimum. Step number 33 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 1.51D-06 DEPred=-1.27D-09 R=-1.19D+03 Trust test=-1.19D+03 RLast= 8.88D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 1 ITU= -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00563 0.01064 0.03711 0.05596 0.06597 Eigenvalues --- 0.06675 0.08348 0.08482 0.08583 0.08906 Eigenvalues --- 0.09101 0.09273 0.10393 0.10828 0.12212 Eigenvalues --- 0.13417 0.14360 0.16216 0.17318 0.17921 Eigenvalues --- 0.19146 0.19617 0.20156 0.22782 0.25152 Eigenvalues --- 0.25430 0.26386 0.30935 0.31733 0.32897 Eigenvalues --- 0.33501 0.34144 0.34947 0.36176 0.36847 Eigenvalues --- 0.38790 0.41560 0.42362 0.45372 0.46964 Eigenvalues --- 0.56836 0.72445 0.78645 1.13170 2.43884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.25696 0.13960 0.32272 0.06249 0.21822 Iteration 1 RMS(Cart)= 0.00008400 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R2 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R3 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R4 3.43246 0.00001 0.00001 0.00000 0.00001 3.43247 R5 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 R6 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06603 R7 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R8 3.43242 0.00000 0.00003 0.00000 0.00003 3.43245 R9 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R10 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R11 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R12 3.43246 0.00000 0.00002 -0.00001 0.00001 3.43247 R13 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R14 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R15 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R16 3.43248 0.00000 -0.00003 -0.00001 -0.00004 3.43244 A1 1.90265 -0.00001 -0.00003 0.00000 -0.00003 1.90262 A2 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90260 A3 1.91864 0.00000 -0.00002 -0.00001 -0.00003 1.91861 A4 1.90270 -0.00001 -0.00007 -0.00001 -0.00008 1.90262 A5 1.91847 0.00001 0.00010 0.00000 0.00010 1.91857 A6 1.91854 0.00001 0.00004 0.00000 0.00005 1.91858 A7 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A8 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A9 1.91863 0.00000 -0.00002 0.00001 -0.00001 1.91862 A10 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A11 1.91858 0.00000 0.00001 0.00000 0.00001 1.91860 A12 1.91854 0.00000 0.00004 0.00000 0.00004 1.91858 A13 1.90256 0.00000 0.00002 0.00000 0.00002 1.90258 A14 1.90268 0.00000 -0.00006 0.00001 -0.00005 1.90263 A15 1.91869 -0.00001 -0.00008 0.00000 -0.00008 1.91861 A16 1.90265 -0.00001 -0.00004 -0.00001 -0.00004 1.90260 A17 1.91847 0.00001 0.00009 0.00000 0.00009 1.91857 A18 1.91855 0.00001 0.00006 0.00000 0.00005 1.91860 A19 1.90256 0.00000 0.00004 -0.00001 0.00003 1.90258 A20 1.90253 0.00001 0.00005 0.00000 0.00005 1.90258 A21 1.91859 0.00000 -0.00002 0.00001 -0.00001 1.91858 A22 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A23 1.91860 0.00000 0.00002 0.00000 0.00002 1.91862 A24 1.91871 -0.00002 -0.00007 0.00000 -0.00007 1.91864 A25 1.91060 0.00000 0.00002 -0.00001 0.00001 1.91061 A26 1.91067 0.00000 -0.00003 0.00001 -0.00002 1.91065 A27 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A28 1.91064 0.00000 -0.00002 0.00000 -0.00002 1.91062 A29 1.91060 0.00000 0.00004 0.00000 0.00003 1.91063 A30 1.91066 -0.00001 -0.00001 0.00000 -0.00001 1.91064 D1 3.14156 0.00000 -0.00011 0.00002 -0.00009 3.14147 D2 1.04715 0.00000 -0.00008 0.00001 -0.00006 1.04709 D3 -1.04729 0.00000 -0.00005 0.00001 -0.00004 -1.04733 D4 -1.04723 0.00000 -0.00010 0.00002 -0.00008 -1.04731 D5 3.14155 0.00000 -0.00007 0.00002 -0.00005 3.14150 D6 1.04710 0.00000 -0.00004 0.00001 -0.00003 1.04707 D7 1.04717 0.00000 -0.00010 0.00001 -0.00009 1.04708 D8 -1.04724 0.00000 -0.00007 0.00001 -0.00006 -1.04730 D9 3.14150 0.00000 -0.00004 0.00000 -0.00004 3.14146 D10 3.14137 0.00000 0.00005 0.00000 0.00005 3.14142 D11 -1.04739 0.00000 0.00001 0.00001 0.00002 -1.04737 D12 1.04702 0.00000 0.00001 0.00001 0.00001 1.04703 D13 -1.04739 0.00000 0.00003 0.00000 0.00003 -1.04736 D14 1.04703 0.00000 -0.00001 0.00002 0.00001 1.04704 D15 3.14144 0.00000 -0.00001 0.00001 0.00000 3.14144 D16 1.04698 0.00000 0.00003 0.00000 0.00004 1.04702 D17 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D18 -1.04737 0.00000 -0.00001 0.00001 0.00000 -1.04736 D19 1.04719 0.00000 -0.00019 0.00003 -0.00016 1.04703 D20 -1.04719 0.00000 -0.00019 0.00003 -0.00015 -1.04734 D21 -3.14156 0.00000 -0.00021 0.00004 -0.00017 3.14145 D22 3.14152 0.00000 -0.00016 0.00003 -0.00012 3.14139 D23 1.04714 0.00000 -0.00015 0.00003 -0.00012 1.04702 D24 -1.04724 0.00000 -0.00017 0.00004 -0.00014 -1.04737 D25 -1.04733 0.00000 -0.00011 0.00002 -0.00009 -1.04741 D26 3.14148 0.00000 -0.00010 0.00003 -0.00008 3.14140 D27 1.04711 0.00000 -0.00013 0.00003 -0.00010 1.04701 D28 -3.14141 0.00000 -0.00018 0.00004 -0.00015 -3.14155 D29 -1.04708 0.00000 -0.00013 0.00002 -0.00011 -1.04719 D30 1.04732 0.00000 -0.00014 0.00002 -0.00012 1.04720 D31 -1.04707 0.00000 -0.00014 0.00003 -0.00011 -1.04718 D32 1.04726 0.00000 -0.00009 0.00002 -0.00007 1.04719 D33 -3.14153 0.00000 -0.00010 0.00002 -0.00008 3.14158 D34 1.04740 0.00000 -0.00018 0.00003 -0.00015 1.04725 D35 -3.14146 0.00000 -0.00013 0.00002 -0.00011 -3.14157 D36 -1.04706 0.00000 -0.00014 0.00002 -0.00012 -1.04718 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000298 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-4.726377D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948396 0.694180 0.011497 2 1 0 -2.331494 1.718139 0.017413 3 1 0 -2.331234 0.175775 -0.871665 4 1 0 -2.300087 0.177171 0.908322 5 6 0 0.490458 -0.993447 -0.029680 6 6 0 0.490161 1.576477 1.451325 7 1 0 1.583574 -0.991012 -0.048997 8 1 0 0.151275 -1.518875 0.867077 9 1 0 0.119830 -1.520557 -0.912902 10 1 0 0.150731 1.064156 2.355540 11 1 0 1.583284 1.591823 1.439776 12 1 0 0.119665 2.604995 1.464348 13 6 0 0.438219 1.573820 -1.514358 14 1 0 1.531076 1.589313 -1.541044 15 1 0 0.067488 1.059810 -2.405220 16 1 0 0.067332 2.602278 -1.516358 17 15 0 -0.132387 0.712772 -0.020305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093294 0.000000 3 H 1.093291 1.780266 0.000000 4 H 1.093289 1.780249 1.780260 0.000000 5 C 2.966106 3.913864 3.168274 3.168175 0.000000 6 C 2.966162 3.168267 3.913888 3.168343 2.966123 7 H 3.913865 4.761477 4.167000 4.167005 1.093289 8 H 3.168319 4.167053 3.472450 2.981182 1.093295 9 H 3.168143 4.166969 2.981100 3.472050 1.093293 10 H 3.168241 3.472171 4.167040 2.981223 3.168347 11 H 3.913886 4.167080 4.761449 4.167043 3.168153 12 H 3.168417 2.981328 4.167130 3.472563 3.913872 13 C 2.966131 3.168353 3.168194 3.913863 2.966118 14 H 3.913869 4.167113 4.166965 4.761444 3.168241 15 H 3.168280 3.472415 2.981137 4.167017 3.168274 16 H 3.168333 2.981362 3.472271 4.167120 3.913883 17 P 1.816382 2.418317 2.418286 2.418293 1.816372 6 7 8 9 10 6 C 0.000000 7 H 3.168362 0.000000 8 H 3.168185 1.780256 0.000000 9 H 3.913865 1.780252 1.780258 0.000000 10 H 1.093294 3.472542 2.981203 4.167062 0.000000 11 H 1.093291 2.981188 3.472042 4.166977 1.780243 12 H 1.093292 4.167074 4.167018 4.761460 1.780274 13 C 2.966139 3.168198 3.913864 3.168326 3.913888 14 H 3.168271 2.981113 4.166981 3.472387 4.167075 15 H 3.913890 3.472200 4.167082 2.981283 4.761490 16 H 3.168311 4.166997 4.761482 4.167095 4.167058 17 P 1.816384 2.418310 2.418297 2.418285 2.418320 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168344 3.168200 0.000000 14 H 2.981279 3.472186 1.093292 0.000000 15 H 4.167094 4.166998 1.093289 1.780242 0.000000 16 H 3.472443 2.981167 1.093292 1.780240 1.780247 17 P 2.418283 2.418312 1.816366 2.418280 2.418306 16 17 16 H 0.000000 17 P 2.418324 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282991 -0.639043 -1.115708 2 1 0 1.121829 -0.256169 -2.127007 3 1 0 2.270176 -0.322774 -0.768254 4 1 0 1.246565 -1.731487 -1.138490 5 6 0 0.279312 -0.643522 1.675420 6 6 0 -1.633966 -0.532181 -0.588396 7 1 0 -0.489186 -0.263123 2.353645 8 1 0 0.237558 -1.735985 1.666743 9 1 0 1.261497 -0.327521 2.037009 10 1 0 -1.685248 -1.624082 -0.608749 11 1 0 -2.412265 -0.151482 0.078390 12 1 0 -1.810014 -0.148489 -1.596897 13 6 0 0.071672 1.814731 0.028685 14 1 0 -0.697989 2.207489 0.698498 15 1 0 1.052717 2.143382 0.381985 16 1 0 -0.095625 2.210245 -0.976735 17 15 0 -0.000005 0.000006 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090748 3.3090458 3.3090072 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812530038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956054 -0.083099 0.084303 -0.268231 Ang= -34.10 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007298 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005292 0.000002673 0.000000046 2 1 -0.000000739 -0.000002330 -0.000001374 3 1 -0.000002523 -0.000000089 -0.000002199 4 1 -0.000002450 -0.000004716 0.000000089 5 6 -0.000001277 0.000003340 0.000003286 6 6 0.000000671 0.000006075 0.000000753 7 1 0.000000420 0.000002870 0.000001848 8 1 0.000000686 0.000005417 0.000000265 9 1 0.000002245 -0.000002443 0.000001980 10 1 -0.000000407 -0.000001075 -0.000000591 11 1 0.000001342 0.000005400 0.000002132 12 1 -0.000001697 -0.000002914 0.000000765 13 6 0.000006428 0.000006524 -0.000001979 14 1 0.000000735 -0.000001387 -0.000000303 15 1 -0.000002301 -0.000002687 -0.000001187 16 1 -0.000001390 0.000000139 0.000001534 17 15 -0.000005036 -0.000014795 -0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014795 RMS 0.000003510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007954 RMS 0.000002357 Search for a local minimum. Step number 34 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 4.12D-06 DEPred=-4.73D-09 R=-8.71D+02 Trust test=-8.71D+02 RLast= 6.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 -1 ITU= 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00408 0.01079 0.02720 0.04828 0.07031 Eigenvalues --- 0.07639 0.08042 0.08300 0.08800 0.08890 Eigenvalues --- 0.09040 0.09529 0.09995 0.10483 0.11513 Eigenvalues --- 0.11808 0.14321 0.16795 0.16972 0.17704 Eigenvalues --- 0.19265 0.19386 0.21655 0.22361 0.24543 Eigenvalues --- 0.26259 0.28153 0.31263 0.31984 0.32699 Eigenvalues --- 0.32842 0.34184 0.35837 0.36417 0.37177 Eigenvalues --- 0.38715 0.43045 0.45163 0.50008 0.55787 Eigenvalues --- 0.59777 0.75930 0.82859 1.11275 2.52861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.43851 0.06692 0.40513 0.19686 -0.10743 Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43247 0.00000 0.00000 -0.00001 -0.00001 3.43245 R5 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R6 2.06603 0.00000 0.00000 -0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43245 -0.00001 -0.00001 0.00000 -0.00001 3.43244 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R12 3.43247 0.00001 0.00000 -0.00002 -0.00002 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43244 0.00000 0.00001 -0.00001 -0.00001 3.43243 A1 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A2 1.90260 0.00000 0.00000 0.00002 0.00001 1.90261 A3 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A4 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A5 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A6 1.91858 0.00000 0.00000 -0.00001 -0.00001 1.91857 A7 1.90260 0.00000 0.00000 0.00000 -0.00001 1.90260 A8 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A9 1.91862 0.00000 0.00000 0.00003 0.00002 1.91864 A10 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A11 1.91860 -0.00001 0.00000 -0.00001 -0.00001 1.91858 A12 1.91858 0.00001 0.00001 0.00001 0.00001 1.91860 A13 1.90258 0.00000 0.00000 -0.00001 0.00000 1.90258 A14 1.90263 0.00000 -0.00001 0.00001 0.00000 1.90263 A15 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A16 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A17 1.91857 0.00001 0.00000 0.00000 0.00001 1.91857 A18 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A19 1.90258 0.00000 0.00001 -0.00001 -0.00001 1.90258 A20 1.90258 0.00000 0.00000 0.00000 0.00001 1.90259 A21 1.91858 0.00000 -0.00001 0.00002 0.00001 1.91859 A22 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A23 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A24 1.91864 0.00000 -0.00001 0.00000 -0.00001 1.91863 A25 1.91061 0.00000 0.00000 -0.00002 -0.00002 1.91059 A26 1.91065 0.00000 -0.00001 0.00003 0.00002 1.91067 A27 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A28 1.91062 0.00000 -0.00001 0.00000 0.00000 1.91062 A29 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 3.14147 0.00000 -0.00002 0.00003 0.00001 3.14148 D2 1.04709 0.00000 -0.00001 0.00003 0.00002 1.04711 D3 -1.04733 0.00000 -0.00001 0.00002 0.00001 -1.04732 D4 -1.04731 0.00000 -0.00002 0.00004 0.00002 -1.04729 D5 3.14150 0.00000 -0.00001 0.00003 0.00002 3.14152 D6 1.04707 0.00000 0.00000 0.00002 0.00002 1.04709 D7 1.04708 0.00000 -0.00002 0.00002 0.00000 1.04708 D8 -1.04730 0.00000 0.00000 0.00001 0.00001 -1.04729 D9 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D10 3.14142 0.00000 0.00001 -0.00001 0.00000 3.14141 D11 -1.04737 0.00000 -0.00001 0.00001 0.00001 -1.04736 D12 1.04703 0.00000 -0.00001 0.00001 0.00000 1.04703 D13 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D14 1.04704 0.00000 -0.00001 0.00002 0.00001 1.04704 D15 3.14144 0.00000 -0.00001 0.00001 0.00000 3.14144 D16 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D17 3.14142 0.00000 -0.00001 0.00002 0.00000 3.14143 D18 -1.04736 0.00000 -0.00001 0.00001 0.00000 -1.04736 D19 1.04703 0.00000 -0.00004 0.00008 0.00004 1.04707 D20 -1.04734 0.00000 -0.00003 0.00009 0.00006 -1.04728 D21 3.14145 0.00000 -0.00004 0.00010 0.00006 3.14150 D22 3.14139 0.00000 -0.00004 0.00008 0.00004 3.14143 D23 1.04702 0.00000 -0.00003 0.00008 0.00005 1.04707 D24 -1.04737 0.00000 -0.00004 0.00009 0.00005 -1.04732 D25 -1.04741 0.00000 -0.00003 0.00007 0.00003 -1.04738 D26 3.14140 0.00000 -0.00003 0.00007 0.00005 3.14145 D27 1.04701 0.00000 -0.00003 0.00008 0.00005 1.04705 D28 -3.14155 0.00000 -0.00002 0.00009 0.00006 -3.14149 D29 -1.04719 0.00000 -0.00001 0.00006 0.00005 -1.04714 D30 1.04720 0.00000 -0.00002 0.00006 0.00004 1.04724 D31 -1.04718 0.00000 -0.00002 0.00008 0.00005 -1.04712 D32 1.04719 0.00000 -0.00001 0.00005 0.00004 1.04723 D33 3.14158 0.00000 -0.00001 0.00005 0.00003 -3.14157 D34 1.04725 0.00000 -0.00002 0.00007 0.00005 1.04730 D35 -3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14153 D36 -1.04718 0.00000 -0.00001 0.00004 0.00003 -1.04715 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-6.615448D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948390 0.694169 0.011484 2 1 0 -2.331508 1.718120 0.017381 3 1 0 -2.331235 0.175745 -0.871664 4 1 0 -2.300072 0.177156 0.908312 5 6 0 0.490443 -0.993436 -0.029671 6 6 0 0.490166 1.576479 1.451316 7 1 0 1.583557 -0.991032 -0.048981 8 1 0 0.151247 -1.518846 0.867089 9 1 0 0.119823 -1.520559 -0.912887 10 1 0 0.150778 1.064127 2.355527 11 1 0 1.583287 1.591866 1.439743 12 1 0 0.119645 2.604985 1.464372 13 6 0 0.438226 1.573831 -1.514350 14 1 0 1.531083 1.589283 -1.541063 15 1 0 0.067461 1.059845 -2.405210 16 1 0 0.067370 2.602301 -1.516323 17 15 0 -0.132389 0.712783 -0.020305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093290 1.780258 0.000000 4 H 1.093291 1.780257 1.780250 0.000000 5 C 2.966077 3.913841 3.168249 3.168134 0.000000 6 C 2.966167 3.168292 3.913897 3.168341 2.966106 7 H 3.913849 4.761475 4.166986 4.166972 1.093287 8 H 3.168276 4.167016 3.472408 2.981122 1.093293 9 H 3.168121 4.166949 2.981079 3.472016 1.093292 10 H 3.168268 3.472230 4.167058 2.981244 3.168297 11 H 3.913890 4.167094 4.761458 4.167050 3.168165 12 H 3.168417 2.981352 4.167143 3.472547 3.913858 13 C 2.966127 3.168350 3.168217 3.913856 2.966118 14 H 3.913868 4.167128 4.166975 4.761438 3.168228 15 H 3.168246 3.472366 2.981130 4.166987 3.168289 16 H 3.168351 2.981382 3.472328 4.167129 3.913879 17 P 1.816375 2.418315 2.418293 2.418280 1.816367 6 7 8 9 10 6 C 0.000000 7 H 3.168361 0.000000 8 H 3.168158 1.780249 0.000000 9 H 3.913854 1.780238 1.780254 0.000000 10 H 1.093292 3.472491 2.981141 4.167024 0.000000 11 H 1.093291 2.981219 3.472061 4.166987 1.780239 12 H 1.093288 4.167087 4.166981 4.761456 1.780272 13 C 2.966122 3.168219 3.913854 3.168341 3.913869 14 H 3.168281 2.981122 4.166966 3.472373 4.167067 15 H 3.913870 3.472241 4.167086 2.981317 4.761468 16 H 3.168272 4.167008 4.761464 4.167116 4.167033 17 P 1.816374 2.418321 2.418281 2.418290 2.418306 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168305 3.168210 0.000000 14 H 2.981265 3.472240 1.093293 0.000000 15 H 4.167066 4.166995 1.093289 1.780237 0.000000 16 H 3.472364 2.981155 1.093293 1.780246 1.780251 17 P 2.418279 2.418308 1.816363 2.418284 2.418298 16 17 16 H 0.000000 17 P 2.418316 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389535 0.051638 -1.168653 2 1 0 1.073401 0.523371 -2.102899 3 1 0 2.215061 0.626750 -0.740825 4 1 0 1.735343 -0.963458 -1.381450 5 6 0 0.538531 -0.785700 1.546539 6 6 0 -1.363758 -0.957650 -0.722716 7 1 0 -0.292621 -0.820561 2.255939 8 1 0 0.879802 -1.805101 1.347428 9 1 0 1.359898 -0.215017 1.988087 10 1 0 -1.031989 -1.977849 -0.933452 11 1 0 -2.204592 -0.993608 -0.024869 12 1 0 -1.694041 -0.490883 -1.654553 13 6 0 -0.564295 1.691704 0.344833 14 1 0 -1.401095 1.669307 1.048078 15 1 0 0.251348 2.275101 0.780328 16 1 0 -0.890459 2.171891 -0.581626 17 15 0 -0.000009 0.000007 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091155 3.3090692 3.3090006 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6819398393 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980098 -0.088369 0.000000 -0.177759 Ang= -22.90 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012895 A.U. after 6 cycles NFock= 6 Conv=0.33D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001900 0.000001830 0.000001978 2 1 0.000002236 0.000000761 -0.000000047 3 1 -0.000000849 -0.000002652 0.000001562 4 1 -0.000000139 -0.000002022 0.000001997 5 6 -0.000002941 -0.000007955 -0.000000916 6 6 0.000001946 -0.000001826 -0.000001537 7 1 0.000002538 0.000002241 -0.000002505 8 1 -0.000001784 0.000002720 -0.000000607 9 1 -0.000000985 0.000001155 0.000001320 10 1 -0.000002832 0.000004173 0.000002499 11 1 -0.000000238 -0.000003539 -0.000004647 12 1 -0.000001258 0.000000818 0.000001680 13 6 0.000002684 0.000005734 -0.000006725 14 1 0.000002695 0.000003568 -0.000003758 15 1 -0.000000748 -0.000000215 -0.000000528 16 1 -0.000001413 -0.000002490 0.000003856 17 15 0.000002989 -0.000002300 0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007955 RMS 0.000002866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010023 RMS 0.000002584 Search for a local minimum. Step number 35 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -5.60D-06 DEPred=-6.62D-10 R= 8.46D+03 TightC=F SS= 1.41D+00 RLast= 2.16D-04 DXNew= 8.4090D-02 6.4772D-04 Trust test= 8.46D+03 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 0 ITU= -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00497 0.01735 0.03438 0.05201 0.06778 Eigenvalues --- 0.07870 0.08358 0.08730 0.08792 0.08983 Eigenvalues --- 0.09215 0.09325 0.09824 0.11351 0.11893 Eigenvalues --- 0.13168 0.14526 0.16751 0.17413 0.18614 Eigenvalues --- 0.20553 0.21350 0.23168 0.25018 0.25190 Eigenvalues --- 0.27319 0.29212 0.31167 0.32379 0.32924 Eigenvalues --- 0.33479 0.34250 0.36489 0.37488 0.38597 Eigenvalues --- 0.39499 0.43777 0.46994 0.49740 0.55425 Eigenvalues --- 0.68890 0.84279 0.89585 1.18736 2.63598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.61315 0.28965 -0.09368 0.29239 -0.10151 Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R4 3.43245 0.00000 0.00000 -0.00001 0.00000 3.43245 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R8 3.43244 0.00000 0.00000 -0.00001 0.00000 3.43243 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00001 -0.00002 -0.00001 3.43244 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43243 0.00001 0.00000 0.00001 0.00001 3.43244 A1 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A2 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A3 1.91862 0.00000 0.00000 0.00001 0.00001 1.91862 A4 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A5 1.91859 0.00000 0.00001 0.00001 0.00002 1.91861 A6 1.91857 0.00000 0.00000 -0.00002 -0.00001 1.91856 A7 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A8 1.90258 0.00000 0.00001 -0.00001 -0.00001 1.90258 A9 1.91864 0.00000 -0.00001 0.00002 0.00001 1.91865 A10 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A11 1.91858 0.00000 0.00000 -0.00002 -0.00002 1.91857 A12 1.91860 0.00000 0.00000 0.00001 0.00001 1.91860 A13 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A14 1.90263 0.00000 -0.00001 -0.00001 -0.00002 1.90262 A15 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91861 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91857 -0.00001 0.00001 -0.00002 -0.00001 1.91856 A18 1.91861 0.00000 0.00000 0.00002 0.00002 1.91864 A19 1.90258 0.00000 0.00001 0.00000 0.00001 1.90258 A20 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A21 1.91859 0.00001 -0.00001 0.00001 0.00000 1.91859 A22 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A23 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91861 A24 1.91863 -0.00001 0.00000 -0.00002 -0.00003 1.91861 A25 1.91059 0.00000 0.00001 -0.00003 -0.00002 1.91057 A26 1.91067 0.00000 -0.00001 0.00002 0.00000 1.91067 A27 1.91064 0.00000 0.00000 0.00001 0.00002 1.91066 A28 1.91062 0.00000 0.00000 0.00001 0.00000 1.91062 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A30 1.91064 0.00000 0.00000 -0.00002 -0.00001 1.91062 D1 3.14148 0.00000 -0.00002 0.00001 -0.00001 3.14147 D2 1.04711 0.00000 -0.00002 0.00001 -0.00001 1.04710 D3 -1.04732 0.00000 -0.00001 0.00001 0.00000 -1.04732 D4 -1.04729 0.00000 -0.00002 0.00002 0.00000 -1.04729 D5 3.14152 0.00000 -0.00001 0.00002 0.00001 3.14153 D6 1.04709 0.00000 -0.00001 0.00002 0.00001 1.04710 D7 1.04708 0.00000 -0.00002 0.00000 -0.00002 1.04706 D8 -1.04729 0.00000 -0.00001 -0.00001 -0.00001 -1.04731 D9 3.14147 0.00000 0.00000 0.00000 -0.00001 3.14146 D10 3.14141 0.00000 0.00001 -0.00001 0.00000 3.14141 D11 -1.04736 0.00000 -0.00001 0.00000 -0.00001 -1.04737 D12 1.04703 0.00000 0.00000 -0.00001 -0.00002 1.04701 D13 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D14 1.04704 0.00000 -0.00001 0.00001 -0.00001 1.04704 D15 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D16 1.04702 0.00000 0.00001 -0.00001 0.00000 1.04701 D17 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14141 D18 -1.04736 0.00000 -0.00001 -0.00001 -0.00002 -1.04738 D19 1.04707 0.00000 -0.00005 0.00002 -0.00003 1.04704 D20 -1.04728 0.00000 -0.00005 0.00004 -0.00001 -1.04730 D21 3.14150 0.00000 -0.00005 0.00003 -0.00002 3.14148 D22 3.14143 0.00000 -0.00005 0.00002 -0.00003 3.14141 D23 1.04707 0.00000 -0.00004 0.00004 -0.00001 1.04707 D24 -1.04732 0.00000 -0.00005 0.00003 -0.00001 -1.04734 D25 -1.04738 0.00000 -0.00004 0.00001 -0.00003 -1.04740 D26 3.14145 0.00000 -0.00004 0.00003 0.00000 3.14144 D27 1.04705 0.00000 -0.00004 0.00003 -0.00001 1.04704 D28 -3.14149 0.00000 -0.00005 0.00007 0.00002 -3.14147 D29 -1.04714 0.00000 -0.00003 0.00005 0.00002 -1.04712 D30 1.04724 0.00000 -0.00003 0.00005 0.00002 1.04726 D31 -1.04712 0.00000 -0.00004 0.00007 0.00003 -1.04709 D32 1.04723 0.00000 -0.00002 0.00005 0.00002 1.04725 D33 -3.14157 0.00000 -0.00002 0.00005 0.00003 -3.14155 D34 1.04730 0.00000 -0.00004 0.00007 0.00003 1.04733 D35 -3.14153 0.00000 -0.00003 0.00005 0.00002 -3.14151 D36 -1.04715 0.00000 -0.00003 0.00005 0.00002 -1.04713 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-5.634063D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948386 0.694152 0.011482 2 1 0 -2.331522 1.718094 0.017388 3 1 0 -2.331247 0.175721 -0.871657 4 1 0 -2.300044 0.177119 0.908311 5 6 0 0.490431 -0.993436 -0.029669 6 6 0 0.490165 1.576487 1.451301 7 1 0 1.583547 -0.991049 -0.048986 8 1 0 0.151223 -1.518823 0.867100 9 1 0 0.119805 -1.520569 -0.912871 10 1 0 0.150759 1.064153 2.355515 11 1 0 1.583286 1.591855 1.439724 12 1 0 0.119665 2.605001 1.464366 13 6 0 0.438242 1.573848 -1.514352 14 1 0 1.531101 1.589282 -1.541067 15 1 0 0.067460 1.059877 -2.405215 16 1 0 0.067393 2.602318 -1.516286 17 15 0 -0.132387 0.712787 -0.020313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780257 0.000000 4 H 1.093292 1.780264 1.780242 0.000000 5 C 2.966053 3.913825 3.168239 3.168084 0.000000 6 C 2.966163 3.168292 3.913904 3.168333 2.966105 7 H 3.913836 4.761474 4.166984 4.166931 1.093290 8 H 3.168233 4.166973 3.472379 2.981045 1.093292 9 H 3.168096 4.166933 2.981066 3.471962 1.093288 10 H 3.168249 3.472204 4.167050 2.981219 3.168304 11 H 3.913880 4.167097 4.761458 4.167029 3.168150 12 H 3.168446 2.981387 4.167178 3.472578 3.913866 13 C 2.966147 3.168380 3.168262 3.913868 2.966134 14 H 3.913885 4.167161 4.167012 4.761442 3.168240 15 H 3.168251 3.472373 2.981162 4.166988 3.168315 16 H 3.168366 2.981410 3.472376 4.167136 3.913878 17 P 1.816373 2.418318 2.418307 2.418268 1.816366 6 7 8 9 10 6 C 0.000000 7 H 3.168373 0.000000 8 H 3.168141 1.780255 0.000000 9 H 3.913852 1.780233 1.780249 0.000000 10 H 1.093291 3.472515 2.981131 4.167025 0.000000 11 H 1.093291 2.981216 3.472034 4.166973 1.780246 12 H 1.093289 4.167104 4.166970 4.761468 1.780260 13 C 2.966109 3.168236 3.913860 3.168374 3.913861 14 H 3.168277 2.981135 4.166970 3.472399 4.167068 15 H 3.913858 3.472266 4.167103 2.981364 4.761461 16 H 3.168223 4.167011 4.761445 4.167140 4.166983 17 P 1.816369 2.418328 2.418267 2.418293 2.418302 11 12 13 14 15 11 H 0.000000 12 H 1.780241 0.000000 13 C 3.168283 3.168206 0.000000 14 H 2.981249 3.472242 1.093294 0.000000 15 H 4.167047 4.166988 1.093289 1.780243 0.000000 16 H 3.472313 2.981111 1.093291 1.780252 1.780258 17 P 2.418264 2.418321 1.816370 2.418291 2.418299 16 17 16 H 0.000000 17 P 2.418301 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 1.272164 0.433471 -1.221849 2 1 0 0.799845 0.735888 -2.160330 3 1 0 1.882063 1.260038 -0.847551 4 1 0 1.917583 -0.428772 -1.409619 5 6 0 0.797852 -0.500358 1.553122 6 6 0 -1.005500 -1.373404 -0.633996 7 1 0 0.038439 -0.762913 2.294498 8 1 0 1.440666 -1.367457 1.379297 9 1 0 1.405547 0.321340 1.941451 10 1 0 -0.371711 -2.244815 -0.819037 11 1 0 -1.774018 -1.640616 0.096252 12 1 0 -1.489631 -1.080066 -1.569331 13 6 0 -1.064502 1.440288 0.302729 14 1 0 -1.833381 1.187454 1.037708 15 1 0 -0.466435 2.271953 0.684738 16 1 0 -1.548850 1.747873 -0.627907 17 15 0 -0.000014 0.000007 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091482 3.3090606 3.3089829 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6820146558 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986621 0.021484 -0.015808 -0.160834 Ang= 18.77 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008408 A.U. after 5 cycles NFock= 5 Conv=0.87D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005489 -0.000002766 0.000009326 2 1 -0.000004062 0.000001175 0.000000848 3 1 -0.000000735 0.000000566 -0.000000013 4 1 0.000001142 0.000002706 0.000000062 5 6 0.000001490 -0.000002335 -0.000003752 6 6 0.000006378 -0.000002586 0.000001117 7 1 0.000000423 0.000002275 0.000002271 8 1 -0.000001706 -0.000001355 0.000001441 9 1 -0.000000844 -0.000001714 -0.000002339 10 1 -0.000001016 0.000000142 0.000001288 11 1 0.000001325 0.000002920 0.000000815 12 1 -0.000000358 0.000002632 0.000002158 13 6 -0.000004844 -0.000002838 0.000006462 14 1 0.000001726 0.000002697 -0.000001372 15 1 -0.000001787 0.000000625 -0.000001589 16 1 -0.000006314 -0.000005491 0.000000709 17 15 0.000014671 0.000003346 -0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017434 RMS 0.000004355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009361 RMS 0.000002672 Search for a local minimum. Step number 36 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 4.49D-06 DEPred=-5.63D-10 R=-7.96D+03 Trust test=-7.96D+03 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 1 ITU= 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00644 0.01457 0.04016 0.06018 0.06663 Eigenvalues --- 0.07671 0.08588 0.08793 0.08986 0.09043 Eigenvalues --- 0.09601 0.09657 0.09886 0.12287 0.12554 Eigenvalues --- 0.13770 0.16049 0.17308 0.17580 0.20758 Eigenvalues --- 0.21328 0.22102 0.24367 0.25593 0.27314 Eigenvalues --- 0.27912 0.29608 0.31163 0.32432 0.32870 Eigenvalues --- 0.33814 0.35532 0.36397 0.38477 0.39691 Eigenvalues --- 0.43403 0.43986 0.47883 0.54917 0.59219 Eigenvalues --- 0.71412 0.77382 1.04814 1.21066 2.62937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.38513 0.21410 0.19266 -0.13381 0.34192 Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00001 0.00001 0.00000 0.00001 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43243 0.00000 0.00001 0.00001 0.00002 3.43245 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R12 3.43244 0.00001 0.00001 0.00000 0.00002 3.43246 R13 2.06603 0.00000 0.00000 0.00001 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43244 -0.00001 -0.00001 0.00000 0.00000 3.43244 A1 1.90261 0.00000 0.00000 0.00000 -0.00001 1.90260 A2 1.90262 0.00000 -0.00002 0.00001 -0.00001 1.90261 A3 1.91862 0.00000 -0.00001 0.00000 0.00000 1.91862 A4 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A5 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A6 1.91856 0.00000 0.00002 -0.00001 0.00001 1.91857 A7 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A8 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A9 1.91865 0.00000 -0.00002 0.00000 -0.00002 1.91863 A10 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A11 1.91857 0.00000 0.00001 -0.00001 0.00000 1.91857 A12 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A13 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A14 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A15 1.91861 0.00000 -0.00001 -0.00001 -0.00002 1.91859 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91856 0.00000 0.00002 -0.00001 0.00002 1.91858 A18 1.91864 0.00000 -0.00001 0.00000 0.00000 1.91863 A19 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A20 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A21 1.91859 0.00000 -0.00001 0.00002 0.00000 1.91860 A22 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A23 1.91861 0.00000 0.00001 -0.00001 0.00000 1.91860 A24 1.91861 -0.00001 0.00001 -0.00001 -0.00001 1.91860 A25 1.91057 0.00000 0.00002 -0.00001 0.00001 1.91059 A26 1.91067 0.00000 -0.00002 0.00000 -0.00002 1.91065 A27 1.91066 0.00000 -0.00001 0.00000 0.00000 1.91066 A28 1.91062 0.00000 -0.00001 0.00000 0.00000 1.91062 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 D1 3.14147 0.00000 -0.00003 0.00001 -0.00002 3.14145 D2 1.04710 0.00000 -0.00002 0.00001 -0.00001 1.04709 D3 -1.04732 0.00000 -0.00002 0.00001 -0.00001 -1.04733 D4 -1.04729 0.00000 -0.00003 0.00000 -0.00003 -1.04732 D5 3.14153 0.00000 -0.00003 0.00001 -0.00002 3.14151 D6 1.04710 0.00000 -0.00002 0.00000 -0.00002 1.04709 D7 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04705 D8 -1.04731 0.00000 -0.00001 0.00000 -0.00001 -1.04731 D9 3.14146 0.00000 0.00000 0.00000 0.00000 3.14145 D10 3.14141 0.00000 0.00002 0.00001 0.00003 3.14144 D11 -1.04737 0.00000 0.00000 0.00001 0.00001 -1.04736 D12 1.04701 0.00000 0.00001 0.00001 0.00002 1.04703 D13 -1.04736 0.00000 0.00001 0.00002 0.00002 -1.04734 D14 1.04704 0.00000 -0.00001 0.00001 0.00000 1.04704 D15 3.14143 0.00000 0.00000 0.00002 0.00001 3.14144 D16 1.04701 0.00000 0.00001 0.00002 0.00003 1.04704 D17 3.14141 0.00000 -0.00001 0.00001 0.00001 3.14142 D18 -1.04738 0.00000 0.00000 0.00002 0.00002 -1.04737 D19 1.04704 0.00000 -0.00005 0.00001 -0.00004 1.04700 D20 -1.04730 0.00000 -0.00006 0.00002 -0.00004 -1.04734 D21 3.14148 0.00000 -0.00006 0.00002 -0.00005 3.14144 D22 3.14141 0.00000 -0.00005 0.00002 -0.00003 3.14138 D23 1.04707 0.00000 -0.00006 0.00003 -0.00003 1.04704 D24 -1.04734 0.00000 -0.00006 0.00002 -0.00003 -1.04737 D25 -1.04740 0.00000 -0.00004 0.00002 -0.00001 -1.04742 D26 3.14144 0.00000 -0.00005 0.00003 -0.00001 3.14143 D27 1.04704 0.00000 -0.00005 0.00003 -0.00002 1.04702 D28 -3.14147 0.00000 -0.00008 0.00001 -0.00007 -3.14154 D29 -1.04712 0.00000 -0.00006 0.00000 -0.00005 -1.04718 D30 1.04726 0.00000 -0.00006 0.00001 -0.00005 1.04721 D31 -1.04709 0.00000 -0.00007 0.00001 -0.00006 -1.04715 D32 1.04725 0.00000 -0.00005 0.00001 -0.00004 1.04721 D33 -3.14155 0.00000 -0.00005 0.00001 -0.00004 -3.14158 D34 1.04733 0.00000 -0.00008 0.00000 -0.00008 1.04725 D35 -3.14151 0.00000 -0.00005 -0.00001 -0.00006 -3.14157 D36 -1.04713 0.00000 -0.00006 0.00000 -0.00005 -1.04718 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000114 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.434103D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948384 0.694168 0.011494 2 1 0 -2.331504 1.718118 0.017416 3 1 0 -2.331264 0.175761 -0.871652 4 1 0 -2.300048 0.177135 0.908319 5 6 0 0.490444 -0.993448 -0.029674 6 6 0 0.490167 1.576481 1.451303 7 1 0 1.583560 -0.991039 -0.048974 8 1 0 0.151230 -1.518837 0.867091 9 1 0 0.119832 -1.520583 -0.912884 10 1 0 0.150714 1.064151 2.355503 11 1 0 1.583291 1.591835 1.439764 12 1 0 0.119679 2.604998 1.464361 13 6 0 0.438238 1.573840 -1.514365 14 1 0 1.531099 1.589328 -1.541062 15 1 0 0.067485 1.059841 -2.405227 16 1 0 0.067333 2.602290 -1.516320 17 15 0 -0.132380 0.712781 -0.020323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093293 1.780255 0.000000 4 H 1.093291 1.780260 1.780245 0.000000 5 C 2.966080 3.913847 3.168282 3.168113 0.000000 6 C 2.966152 3.168268 3.913899 3.168328 2.966114 7 H 3.913849 4.761477 4.167021 4.166947 1.093289 8 H 3.168252 4.166989 3.472415 2.981071 1.093292 9 H 3.168140 4.166976 2.981132 3.472008 1.093290 10 H 3.168198 3.472136 4.167011 2.981170 3.168312 11 H 3.913884 4.167090 4.761475 4.167028 3.168162 12 H 3.168435 2.981359 4.167165 3.472575 3.913876 13 C 2.966148 3.168381 3.168256 3.913871 2.966142 14 H 3.913891 4.167150 4.167028 4.761453 3.168279 15 H 3.168278 3.472416 2.981182 4.167009 3.168303 16 H 3.168321 2.981363 3.472305 4.167102 3.913882 17 P 1.816378 2.418320 2.418313 2.418279 1.816374 6 7 8 9 10 6 C 0.000000 7 H 3.168359 0.000000 8 H 3.168150 1.780257 0.000000 9 H 3.913864 1.780241 1.780253 0.000000 10 H 1.093292 3.472516 2.981141 4.167032 0.000000 11 H 1.093292 2.981204 3.472036 4.166990 1.780254 12 H 1.093288 4.167087 4.166983 4.761482 1.780254 13 C 2.966124 3.168239 3.913867 3.168377 3.913864 14 H 3.168273 2.981170 4.167005 3.472438 4.167072 15 H 3.913873 3.472250 4.167092 2.981344 4.761459 16 H 3.168258 4.167021 4.761447 4.167130 4.166994 17 P 1.816377 2.418320 2.418275 2.418303 2.418295 11 12 13 14 15 11 H 0.000000 12 H 1.780243 0.000000 13 C 3.168335 3.168214 0.000000 14 H 2.981284 3.472212 1.093296 0.000000 15 H 4.167090 4.167007 1.093292 1.780253 0.000000 16 H 3.472403 2.981142 1.093290 1.780256 1.780254 17 P 2.418288 2.418327 1.816367 2.418294 2.418298 16 17 16 H 0.000000 17 P 2.418293 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237417 0.542439 -1.213994 2 1 0 0.747717 0.792664 -2.158912 3 1 0 1.763544 1.425180 -0.840835 4 1 0 1.962597 -0.256713 -1.389366 5 6 0 0.826509 -0.412500 1.563933 6 6 0 -0.866232 -1.466067 -0.632076 7 1 0 0.088060 -0.740022 2.300616 8 1 0 1.549421 -1.216634 1.402519 9 1 0 1.350762 0.465272 1.951178 10 1 0 -0.151773 -2.275393 -0.804779 11 1 0 -1.613176 -1.799181 0.093456 12 1 0 -1.366866 -1.225943 -1.573875 13 6 0 -1.197679 1.336119 0.282140 14 1 0 -1.946427 1.017345 1.012247 15 1 0 -0.683875 2.222850 0.662929 16 1 0 -1.699848 1.590470 -0.655098 17 15 0 -0.000015 0.000011 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091042 3.3090503 3.3089897 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814462186 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998880 0.003687 0.004567 -0.046954 Ang= 5.42 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009862 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002662 0.000001382 -0.000010640 2 1 0.000003793 -0.000000411 -0.000002218 3 1 0.000001173 0.000001062 0.000000224 4 1 -0.000003935 -0.000000939 0.000000023 5 6 -0.000001778 0.000000110 0.000000818 6 6 -0.000006022 -0.000006883 -0.000002814 7 1 0.000003272 0.000001270 0.000001098 8 1 0.000001709 -0.000005092 0.000000498 9 1 0.000000091 0.000003248 0.000000306 10 1 -0.000000405 0.000001318 -0.000000578 11 1 0.000000639 -0.000000101 0.000002711 12 1 -0.000004789 0.000000386 -0.000002743 13 6 0.000014875 0.000001548 -0.000008578 14 1 -0.000005870 0.000000040 0.000001429 15 1 0.000001799 -0.000000770 -0.000002428 16 1 0.000001408 0.000004423 -0.000000558 17 15 -0.000008621 -0.000000592 0.000023450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023450 RMS 0.000005125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014657 RMS 0.000003216 Search for a local minimum. Step number 37 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.45D-06 DEPred=-2.43D-10 R= 5.97D+03 TightC=F SS= 1.41D+00 RLast= 2.15D-04 DXNew= 8.4090D-02 6.4562D-04 Trust test= 5.97D+03 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 -1 ITU= 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.01650 0.03445 0.04616 0.06723 Eigenvalues --- 0.06956 0.08486 0.08759 0.08857 0.09077 Eigenvalues --- 0.09564 0.10049 0.10532 0.10932 0.12691 Eigenvalues --- 0.13613 0.14752 0.16567 0.16722 0.18632 Eigenvalues --- 0.21428 0.22967 0.24711 0.24951 0.26764 Eigenvalues --- 0.29069 0.32012 0.32185 0.33019 0.33592 Eigenvalues --- 0.34041 0.34963 0.35788 0.37625 0.39052 Eigenvalues --- 0.45567 0.51399 0.52777 0.56653 0.60815 Eigenvalues --- 0.72366 0.89821 1.27293 1.51168 2.95786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.49181423D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.63990 0.17193 0.13397 0.15638 -0.10219 Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R4 3.43246 0.00000 0.00000 0.00002 0.00002 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R8 3.43245 0.00000 0.00000 0.00003 0.00003 3.43248 R9 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R10 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06600 R12 3.43246 -0.00001 0.00000 0.00002 0.00001 3.43247 R13 2.06603 -0.00001 0.00000 0.00001 0.00001 2.06604 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R16 3.43244 0.00001 0.00000 0.00006 0.00005 3.43249 A1 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90260 A2 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A3 1.91862 -0.00001 0.00000 -0.00002 -0.00002 1.91860 A4 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90258 A5 1.91861 0.00000 0.00001 0.00000 0.00000 1.91861 A6 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A7 1.90261 0.00000 0.00000 0.00003 0.00002 1.90263 A8 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A9 1.91863 0.00000 0.00000 -0.00003 -0.00003 1.91860 A10 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A11 1.91857 0.00001 0.00000 -0.00003 -0.00002 1.91855 A12 1.91860 -0.00001 0.00000 0.00001 0.00001 1.91861 A13 1.90260 0.00000 0.00000 0.00002 0.00001 1.90262 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91858 0.00000 0.00000 0.00001 0.00002 1.91860 A18 1.91863 -0.00001 0.00000 -0.00003 -0.00003 1.91860 A19 1.90259 0.00000 0.00000 0.00001 0.00001 1.90261 A20 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A21 1.91860 0.00000 0.00000 0.00003 0.00002 1.91862 A22 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A23 1.91860 0.00000 0.00000 -0.00003 -0.00002 1.91858 A24 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91858 A25 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A26 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91065 A27 1.91066 0.00000 0.00000 0.00000 0.00000 1.91065 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91065 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D2 1.04709 0.00000 0.00000 0.00000 -0.00001 1.04708 D3 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D4 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D5 3.14151 0.00000 0.00000 -0.00003 -0.00003 3.14148 D6 1.04709 0.00000 0.00000 -0.00002 -0.00002 1.04706 D7 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D8 -1.04731 0.00000 0.00000 -0.00001 -0.00002 -1.04733 D9 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D10 3.14144 0.00000 -0.00001 0.00002 0.00002 3.14146 D11 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04734 D12 1.04703 0.00000 0.00000 0.00003 0.00002 1.04706 D13 -1.04734 0.00000 0.00000 0.00002 0.00001 -1.04733 D14 1.04704 0.00000 0.00000 0.00002 0.00002 1.04706 D15 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D16 1.04704 0.00000 0.00000 0.00002 0.00002 1.04706 D17 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D18 -1.04737 0.00000 0.00000 0.00002 0.00002 -1.04734 D19 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D20 -1.04734 0.00000 0.00000 0.00001 0.00001 -1.04732 D21 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D22 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D23 1.04704 0.00000 0.00000 0.00004 0.00004 1.04708 D24 -1.04737 0.00000 0.00000 0.00005 0.00004 -1.04733 D25 -1.04742 0.00000 0.00000 0.00004 0.00004 -1.04737 D26 3.14143 0.00000 0.00000 0.00004 0.00003 3.14146 D27 1.04702 0.00000 0.00000 0.00004 0.00004 1.04705 D28 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D29 -1.04718 0.00000 0.00000 -0.00003 -0.00003 -1.04721 D30 1.04721 0.00000 0.00000 -0.00002 -0.00002 1.04719 D31 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D32 1.04721 0.00000 0.00000 -0.00002 -0.00001 1.04720 D33 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D34 1.04725 0.00000 0.00000 -0.00005 -0.00004 1.04721 D35 -3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14157 D36 -1.04718 0.00000 0.00000 -0.00004 -0.00004 -1.04722 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-5.428728D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948388 0.694175 0.011505 2 1 0 -2.331477 1.718137 0.017429 3 1 0 -2.331273 0.175791 -0.871651 4 1 0 -2.300081 0.177138 0.908320 5 6 0 0.490448 -0.993475 -0.029679 6 6 0 0.490174 1.576480 1.451318 7 1 0 1.583565 -0.991037 -0.048963 8 1 0 0.151212 -1.518853 0.867078 9 1 0 0.119850 -1.520605 -0.912901 10 1 0 0.150730 1.064142 2.355522 11 1 0 1.583300 1.591882 1.439775 12 1 0 0.119642 2.604976 1.464363 13 6 0 0.438252 1.573840 -1.514379 14 1 0 1.531115 1.589358 -1.541087 15 1 0 0.067491 1.059815 -2.405229 16 1 0 0.067308 2.602281 -1.516340 17 15 0 -0.132376 0.712773 -0.020312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780251 0.000000 4 H 1.093294 1.780267 1.780245 0.000000 5 C 2.966105 3.913861 3.168313 3.168158 0.000000 6 C 2.966160 3.168251 3.913908 3.168363 2.966145 7 H 3.913858 4.761468 4.167044 4.166980 1.093290 8 H 3.168252 4.166983 3.472424 2.981094 1.093286 9 H 3.168184 4.167009 2.981185 3.472066 1.093294 10 H 3.168215 3.472137 4.167031 2.981215 3.168339 11 H 3.913905 4.167071 4.761500 4.167084 3.168231 12 H 3.168391 2.981289 4.167119 3.472555 3.913886 13 C 2.966173 3.168383 3.168266 3.913912 2.966169 14 H 3.913929 4.167154 4.167056 4.761515 3.168338 15 H 3.168290 3.472420 2.981179 4.167027 3.168301 16 H 3.168314 2.981330 3.472272 4.167112 3.913907 17 P 1.816386 2.418310 2.418321 2.418306 1.816391 6 7 8 9 10 6 C 0.000000 7 H 3.168358 0.000000 8 H 3.168173 1.780267 0.000000 9 H 3.913900 1.780250 1.780255 0.000000 10 H 1.093296 3.472510 2.981162 4.167068 0.000000 11 H 1.093295 2.981243 3.472107 4.167055 1.780269 12 H 1.093283 4.167077 4.166978 4.761491 1.780252 13 C 2.966153 3.168246 3.913882 3.168398 3.913897 14 H 3.168314 2.981212 4.167057 3.472486 4.167118 15 H 3.913893 3.472242 4.167076 2.981334 4.761480 16 H 3.168293 4.167034 4.761456 4.167145 4.167031 17 P 1.816384 2.418314 2.418271 2.418328 2.418304 11 12 13 14 15 11 H 0.000000 12 H 1.780241 0.000000 13 C 3.168357 3.168226 0.000000 14 H 2.981320 3.472242 1.093300 0.000000 15 H 4.167112 4.167011 1.093297 1.780268 0.000000 16 H 3.472428 2.981164 1.093296 1.780269 1.780260 17 P 2.418311 2.418306 1.816395 2.418339 2.418308 16 17 16 H 0.000000 17 P 2.418309 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 1.142467 0.478658 -1.328496 2 1 0 0.617431 0.484337 -2.287451 3 1 0 1.541307 1.478030 -1.134923 4 1 0 1.971811 -0.231801 -1.380725 5 6 0 0.884571 -0.005606 1.586423 6 6 0 -0.655003 -1.660954 -0.333877 7 1 0 0.203366 -0.292781 2.391888 8 1 0 1.712428 -0.718709 1.548877 9 1 0 1.282330 0.991213 1.794822 10 1 0 0.165153 -2.382335 -0.381310 11 1 0 -1.343912 -1.956741 0.461868 12 1 0 -1.189361 -1.666012 -1.287660 13 6 0 -1.372022 1.187901 0.075963 14 1 0 -2.064696 0.906669 0.873719 15 1 0 -0.985859 2.190831 0.276733 16 1 0 -1.909886 1.197303 -0.875830 17 15 0 -0.000013 0.000000 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090529 3.3090019 3.3089512 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6798223766 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993414 0.090343 -0.009029 -0.069895 Ang= 13.16 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009926 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010439 0.000005789 -0.000005078 2 1 0.000000456 -0.000001097 0.000001745 3 1 0.000005389 0.000001411 -0.000001813 4 1 -0.000001502 0.000001530 -0.000000651 5 6 -0.000001754 0.000005388 0.000000306 6 6 0.000002658 -0.000007825 0.000002321 7 1 0.000002077 -0.000001341 0.000001946 8 1 0.000000341 -0.000006002 0.000003013 9 1 -0.000000427 0.000001686 0.000000980 10 1 0.000001523 0.000002492 -0.000002708 11 1 -0.000002802 -0.000001617 0.000000670 12 1 -0.000002331 0.000005262 -0.000000445 13 6 0.000007808 -0.000004451 0.000003055 14 1 -0.000007062 -0.000002094 0.000002685 15 1 0.000004878 0.000004799 -0.000001876 16 1 0.000002379 -0.000002097 -0.000000402 17 15 -0.000022068 -0.000001834 -0.000003748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022068 RMS 0.000004756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014958 RMS 0.000003090 Search for a local minimum. Step number 38 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -6.36D-08 DEPred=-5.43D-10 R= 1.17D+02 Trust test= 1.17D+02 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 ITU= -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00408 0.01116 0.02085 0.04574 0.06469 Eigenvalues --- 0.06816 0.08645 0.08751 0.09019 0.09211 Eigenvalues --- 0.09653 0.09825 0.10208 0.11650 0.12867 Eigenvalues --- 0.14398 0.15778 0.17194 0.17924 0.19962 Eigenvalues --- 0.21072 0.22248 0.24177 0.26366 0.27063 Eigenvalues --- 0.30038 0.30350 0.32068 0.32785 0.33620 Eigenvalues --- 0.35072 0.36355 0.36927 0.39362 0.40781 Eigenvalues --- 0.44139 0.46388 0.51578 0.54913 0.63092 Eigenvalues --- 0.68890 0.86023 1.04264 1.29093 2.83296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39272 -0.05055 0.13846 0.20622 0.31316 Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R2 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R3 2.06603 0.00000 0.00000 0.00002 0.00001 2.06604 R4 3.43247 -0.00001 -0.00001 0.00000 -0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06601 0.00000 0.00001 -0.00002 -0.00001 2.06600 R7 2.06603 0.00000 0.00000 0.00002 0.00001 2.06604 R8 3.43248 0.00000 -0.00003 0.00002 0.00000 3.43248 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R11 2.06600 0.00001 0.00001 -0.00002 -0.00001 2.06600 R12 3.43247 0.00000 -0.00001 0.00001 0.00001 3.43248 R13 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R14 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R15 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R16 3.43249 0.00000 -0.00003 0.00003 -0.00001 3.43248 A1 1.90260 0.00000 0.00001 0.00001 0.00002 1.90261 A2 1.90262 0.00000 -0.00001 -0.00002 -0.00002 1.90259 A3 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A4 1.90258 0.00000 0.00001 0.00001 0.00002 1.90261 A5 1.91861 -0.00001 -0.00002 -0.00005 -0.00007 1.91854 A6 1.91859 0.00000 -0.00001 0.00005 0.00004 1.91863 A7 1.90263 0.00000 -0.00002 0.00002 0.00000 1.90263 A8 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A9 1.91860 0.00000 0.00002 -0.00004 -0.00002 1.91858 A10 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90261 A11 1.91855 0.00001 0.00002 -0.00002 0.00001 1.91856 A12 1.91861 0.00000 -0.00002 0.00002 0.00001 1.91862 A13 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90259 A14 1.90261 0.00000 0.00002 0.00001 0.00003 1.90264 A15 1.91859 0.00000 0.00001 0.00000 0.00002 1.91860 A16 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A17 1.91860 0.00000 -0.00002 0.00002 0.00000 1.91860 A18 1.91860 0.00000 0.00001 -0.00005 -0.00004 1.91856 A19 1.90261 0.00000 -0.00002 -0.00001 -0.00003 1.90258 A20 1.90261 0.00000 -0.00002 -0.00001 -0.00002 1.90259 A21 1.91862 0.00000 -0.00002 0.00003 0.00001 1.91863 A22 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90258 A23 1.91858 0.00001 0.00002 0.00001 0.00003 1.91861 A24 1.91858 0.00000 0.00003 -0.00001 0.00002 1.91861 A25 1.91059 0.00000 0.00000 0.00001 0.00002 1.91061 A26 1.91065 0.00000 0.00001 0.00000 0.00001 1.91066 A27 1.91065 0.00000 -0.00001 0.00002 0.00001 1.91066 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91064 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 3.14146 0.00000 0.00001 -0.00001 0.00000 3.14146 D2 1.04708 0.00000 0.00001 -0.00001 0.00000 1.04708 D3 -1.04733 0.00000 0.00000 0.00001 0.00001 -1.04732 D4 -1.04733 0.00000 0.00002 -0.00003 -0.00001 -1.04734 D5 3.14148 0.00000 0.00002 -0.00003 -0.00001 3.14147 D6 1.04706 0.00000 0.00001 -0.00002 0.00000 1.04706 D7 1.04705 0.00000 0.00002 -0.00002 0.00000 1.04705 D8 -1.04733 0.00000 0.00002 -0.00002 0.00000 -1.04733 D9 3.14144 0.00000 0.00001 0.00000 0.00001 3.14145 D10 3.14146 0.00000 -0.00003 0.00001 -0.00001 3.14144 D11 -1.04734 0.00000 -0.00002 0.00002 0.00000 -1.04734 D12 1.04706 0.00000 -0.00002 -0.00001 -0.00003 1.04703 D13 -1.04733 0.00000 -0.00002 0.00000 -0.00003 -1.04735 D14 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04705 D15 3.14146 0.00000 -0.00001 -0.00003 -0.00004 3.14142 D16 1.04706 0.00000 -0.00002 0.00001 -0.00002 1.04704 D17 3.14144 0.00000 -0.00001 0.00001 0.00000 3.14144 D18 -1.04734 0.00000 -0.00001 -0.00002 -0.00003 -1.04738 D19 1.04702 0.00000 0.00002 -0.00001 0.00000 1.04703 D20 -1.04732 0.00000 0.00001 -0.00002 -0.00002 -1.04734 D21 3.14145 0.00000 0.00001 -0.00001 0.00001 3.14146 D22 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14142 D23 1.04708 0.00000 -0.00002 -0.00001 -0.00003 1.04705 D24 -1.04733 0.00000 -0.00001 0.00001 0.00000 -1.04733 D25 -1.04737 0.00000 -0.00002 0.00000 -0.00002 -1.04739 D26 3.14146 0.00000 -0.00002 -0.00001 -0.00004 3.14143 D27 1.04705 0.00000 -0.00002 0.00000 -0.00001 1.04704 D28 -3.14157 0.00000 0.00003 -0.00005 -0.00002 -3.14158 D29 -1.04721 0.00000 0.00003 -0.00003 0.00000 -1.04720 D30 1.04719 0.00000 0.00002 -0.00005 -0.00003 1.04717 D31 -1.04716 0.00000 0.00001 -0.00004 -0.00003 -1.04719 D32 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D33 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D34 1.04721 0.00000 0.00005 -0.00006 -0.00001 1.04720 D35 3.14157 0.00000 0.00004 -0.00003 0.00001 3.14158 D36 -1.04722 0.00000 0.00004 -0.00005 -0.00002 -1.04723 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000119 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.340407D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948406 0.694175 0.011516 2 1 0 -2.331499 1.718132 0.017436 3 1 0 -2.331223 0.175792 -0.871663 4 1 0 -2.300144 0.177146 0.908325 5 6 0 0.490443 -0.993475 -0.029677 6 6 0 0.490181 1.576472 1.451315 7 1 0 1.583560 -0.991002 -0.048979 8 1 0 0.151243 -1.518856 0.867087 9 1 0 0.119836 -1.520624 -0.912893 10 1 0 0.150755 1.064151 2.355535 11 1 0 1.583307 1.591855 1.439766 12 1 0 0.119654 2.604966 1.464310 13 6 0 0.438244 1.573837 -1.514361 14 1 0 1.531103 1.589365 -1.541062 15 1 0 0.067524 1.059832 -2.405236 16 1 0 0.067312 2.602286 -1.516343 17 15 0 -0.132398 0.712764 -0.020306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093286 1.780256 0.000000 4 H 1.093301 1.780254 1.780260 0.000000 5 C 2.966117 3.913872 3.168269 3.168213 0.000000 6 C 2.966172 3.168273 3.913880 3.168417 2.966136 7 H 3.913856 4.761461 4.166983 4.167032 1.093290 8 H 3.168286 4.167014 3.472423 2.981177 1.093283 9 H 3.168200 4.167025 2.981144 3.472112 1.093301 10 H 3.168246 3.472172 4.167038 2.981291 3.168351 11 H 3.913915 4.167095 4.761459 4.167136 3.168208 12 H 3.168376 2.981287 4.167068 3.472585 3.913854 13 C 2.966177 3.168392 3.168208 3.913940 2.966159 14 H 3.913930 4.167157 4.166995 4.761545 3.168331 15 H 3.168338 3.472465 2.981168 4.167094 3.168314 16 H 3.168337 2.981359 3.472241 4.167153 3.913912 17 P 1.816382 2.418313 2.418260 2.418340 1.816389 6 7 8 9 10 6 C 0.000000 7 H 3.168325 0.000000 8 H 3.168163 1.780264 0.000000 9 H 3.913903 1.780262 1.780258 0.000000 10 H 1.093296 3.472502 2.981174 4.167089 0.000000 11 H 1.093295 2.981193 3.472073 4.167046 1.780256 12 H 1.093279 4.167020 4.166963 4.761469 1.780269 13 C 2.966131 3.168200 3.913874 3.168412 3.913888 14 H 3.168280 2.981167 4.167041 3.472506 4.167094 15 H 3.913890 3.472209 4.167102 2.981372 4.761500 16 H 3.168296 4.166999 4.761469 4.167169 4.167044 17 P 1.816388 2.418296 2.418274 2.418337 2.418319 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168337 3.168156 0.000000 14 H 2.981286 3.472160 1.093295 0.000000 15 H 4.167096 4.166959 1.093294 1.780244 0.000000 16 H 3.472433 2.981114 1.093299 1.780254 1.780251 17 P 2.418317 2.418273 1.816391 2.418338 2.418329 16 17 16 H 0.000000 17 P 2.418326 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310969 0.698750 -1.045175 2 1 0 0.894572 1.010097 -2.006924 3 1 0 1.757282 1.566738 -0.552553 4 1 0 2.087880 -0.050522 -1.219263 5 6 0 0.704988 -0.513004 1.593439 6 6 0 -0.732751 -1.440158 -0.829628 7 1 0 -0.078281 -0.934853 2.228904 8 1 0 1.478600 -1.268603 1.432617 9 1 0 1.148514 0.348715 2.099435 10 1 0 0.033700 -2.200315 -1.002866 11 1 0 -1.523188 -1.866951 -0.206450 12 1 0 -1.159740 -1.139524 -1.790127 13 6 0 -1.283202 1.254393 0.281378 14 1 0 -2.076558 0.841393 0.910116 15 1 0 -0.849977 2.125151 0.780767 16 1 0 -1.712849 1.568688 -0.673570 17 15 0 0.000002 0.000007 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090642 3.3089947 3.3089590 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6799736804 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988541 -0.136197 0.048798 0.043090 Ang= -17.36 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010534 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003841 -0.000002183 -0.000003466 2 1 0.000003660 0.000000973 -0.000002919 3 1 -0.000001636 -0.000000394 -0.000002044 4 1 -0.000004108 0.000000518 -0.000005233 5 6 -0.000004693 0.000006747 -0.000011273 6 6 -0.000008808 -0.000015771 -0.000010818 7 1 0.000004020 -0.000001486 0.000000121 8 1 -0.000000994 -0.000007622 0.000004264 9 1 -0.000000102 0.000004544 0.000006095 10 1 -0.000003413 0.000000476 -0.000008932 11 1 -0.000001220 0.000000431 0.000001911 12 1 -0.000001622 0.000008655 0.000000772 13 6 -0.000000914 0.000006391 -0.000009208 14 1 -0.000002863 -0.000003667 0.000004909 15 1 -0.000000441 0.000000002 0.000002435 16 1 0.000000908 -0.000000036 0.000002975 17 15 0.000026068 0.000002423 0.000030410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030410 RMS 0.000007503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021944 RMS 0.000004175 Search for a local minimum. Step number 39 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -6.08D-07 DEPred=-1.34D-09 R= 4.53D+02 Trust test= 4.53D+02 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 ITU= 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.02462 0.03923 0.05013 0.05321 Eigenvalues --- 0.06553 0.07823 0.08749 0.09065 0.09174 Eigenvalues --- 0.09259 0.09710 0.10521 0.11442 0.12453 Eigenvalues --- 0.13810 0.16106 0.17132 0.18783 0.19821 Eigenvalues --- 0.21833 0.22521 0.23824 0.27099 0.29237 Eigenvalues --- 0.30319 0.31413 0.32309 0.33071 0.33146 Eigenvalues --- 0.35038 0.36361 0.38218 0.38928 0.40507 Eigenvalues --- 0.42893 0.47190 0.51251 0.60739 0.64635 Eigenvalues --- 0.69158 0.87855 1.08256 1.61557 3.26159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.36962823D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16501 0.15122 0.24293 0.16968 0.27116 Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00001 2.06602 R2 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R3 2.06604 0.00000 -0.00001 -0.00001 -0.00002 2.06602 R4 3.43247 0.00001 -0.00001 0.00000 -0.00001 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06600 0.00001 0.00001 0.00000 0.00002 2.06602 R7 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R8 3.43248 0.00000 -0.00003 -0.00001 -0.00003 3.43244 R9 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R10 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R11 2.06600 0.00001 0.00001 0.00001 0.00002 2.06602 R12 3.43248 -0.00002 -0.00002 0.00000 -0.00002 3.43246 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R15 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06602 R16 3.43248 0.00000 -0.00003 0.00002 -0.00001 3.43247 A1 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A2 1.90259 0.00000 0.00002 -0.00001 0.00000 1.90260 A3 1.91861 -0.00001 0.00001 0.00000 0.00000 1.91861 A4 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90259 A5 1.91854 0.00000 0.00005 0.00001 0.00006 1.91860 A6 1.91863 0.00001 -0.00005 0.00001 -0.00004 1.91859 A7 1.90263 0.00000 -0.00002 -0.00001 -0.00003 1.90260 A8 1.90261 0.00000 -0.00002 0.00000 -0.00002 1.90259 A9 1.91858 0.00000 0.00004 -0.00001 0.00004 1.91861 A10 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90259 A11 1.91856 0.00001 0.00001 0.00002 0.00003 1.91859 A12 1.91862 0.00000 -0.00002 0.00001 -0.00001 1.91862 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90264 0.00000 -0.00002 -0.00001 -0.00003 1.90261 A15 1.91860 -0.00001 0.00000 0.00000 0.00000 1.91860 A16 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A17 1.91860 0.00000 -0.00002 0.00000 -0.00002 1.91858 A18 1.91856 0.00000 0.00005 0.00000 0.00006 1.91862 A19 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A20 1.90259 0.00000 0.00001 0.00000 0.00001 1.90259 A21 1.91863 -0.00001 -0.00002 -0.00002 -0.00004 1.91858 A22 1.90258 0.00000 0.00002 0.00000 0.00001 1.90260 A23 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91861 A24 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 A25 1.91061 0.00000 -0.00002 0.00002 0.00001 1.91061 A26 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91065 A27 1.91066 -0.00001 -0.00001 -0.00001 -0.00002 1.91064 A28 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A29 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A30 1.91061 0.00000 0.00002 0.00000 0.00002 1.91063 D1 3.14146 0.00000 0.00000 -0.00003 -0.00003 3.14144 D2 1.04708 0.00000 0.00001 -0.00003 -0.00002 1.04707 D3 -1.04732 0.00000 0.00000 -0.00001 -0.00002 -1.04734 D4 -1.04734 0.00000 0.00003 -0.00003 0.00000 -1.04734 D5 3.14147 0.00000 0.00004 -0.00003 0.00001 3.14148 D6 1.04706 0.00000 0.00002 -0.00001 0.00001 1.04707 D7 1.04705 0.00000 0.00001 -0.00002 0.00000 1.04704 D8 -1.04733 0.00000 0.00002 -0.00001 0.00001 -1.04732 D9 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D10 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D11 -1.04734 0.00000 -0.00002 -0.00001 -0.00003 -1.04737 D12 1.04703 0.00000 0.00001 -0.00001 0.00000 1.04702 D13 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D14 1.04705 0.00000 -0.00001 -0.00002 -0.00002 1.04703 D15 3.14142 0.00000 0.00002 -0.00002 0.00000 3.14142 D16 1.04704 0.00000 -0.00001 0.00000 -0.00001 1.04703 D17 3.14144 0.00000 -0.00001 -0.00001 -0.00002 3.14142 D18 -1.04738 0.00000 0.00001 -0.00001 0.00000 -1.04738 D19 1.04703 0.00000 0.00001 -0.00007 -0.00006 1.04697 D20 -1.04734 0.00000 0.00003 -0.00008 -0.00005 -1.04740 D21 3.14146 0.00000 0.00001 -0.00008 -0.00007 3.14139 D22 3.14142 0.00000 -0.00001 -0.00007 -0.00007 3.14135 D23 1.04705 0.00000 0.00001 -0.00008 -0.00007 1.04698 D24 -1.04733 0.00000 -0.00001 -0.00008 -0.00009 -1.04742 D25 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D26 3.14143 0.00000 0.00002 -0.00007 -0.00006 3.14137 D27 1.04704 0.00000 0.00000 -0.00008 -0.00008 1.04697 D28 -3.14158 0.00000 0.00006 -0.00007 -0.00001 3.14159 D29 -1.04720 0.00000 0.00004 -0.00004 -0.00001 -1.04721 D30 1.04717 0.00000 0.00005 -0.00005 0.00000 1.04717 D31 -1.04719 0.00000 0.00005 -0.00007 -0.00002 -1.04721 D32 1.04719 0.00000 0.00003 -0.00004 -0.00002 1.04717 D33 3.14156 0.00000 0.00004 -0.00005 -0.00001 3.14156 D34 1.04720 0.00000 0.00006 -0.00007 0.00000 1.04720 D35 3.14158 0.00000 0.00004 -0.00004 0.00000 3.14158 D36 -1.04723 0.00000 0.00006 -0.00004 0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000144 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-8.609655D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948392 0.694179 0.011504 2 1 0 -2.331487 1.718138 0.017444 3 1 0 -2.331273 0.175799 -0.871654 4 1 0 -2.300085 0.177149 0.908318 5 6 0 0.490457 -0.993453 -0.029675 6 6 0 0.490163 1.576465 1.451308 7 1 0 1.583573 -0.991013 -0.048986 8 1 0 0.151279 -1.518860 0.867092 9 1 0 0.119847 -1.520603 -0.912879 10 1 0 0.150680 1.064174 2.355518 11 1 0 1.583287 1.591779 1.439795 12 1 0 0.119706 2.604994 1.464325 13 6 0 0.438227 1.573839 -1.514374 14 1 0 1.531086 1.589363 -1.541043 15 1 0 0.067517 1.059821 -2.405242 16 1 0 0.067295 2.602282 -1.516363 17 15 0 -0.132388 0.712764 -0.020317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093290 1.780254 0.000000 4 H 1.093290 1.780250 1.780246 0.000000 5 C 2.966106 3.913862 3.168318 3.168164 0.000000 6 C 2.966145 3.168240 3.913888 3.168344 2.966108 7 H 3.913861 4.761471 4.167043 4.166993 1.093289 8 H 3.168311 4.167036 3.472487 2.981163 1.093291 9 H 3.168178 4.167011 2.981185 3.472058 1.093292 10 H 3.168186 3.472091 4.167006 2.981182 3.168347 11 H 3.913881 4.167074 4.761467 4.167040 3.168129 12 H 3.168427 2.981329 4.167143 3.472601 3.913862 13 C 2.966152 3.168375 3.168238 3.913890 2.966151 14 H 3.913888 4.167125 4.167020 4.761469 3.168293 15 H 3.168319 3.472464 2.981204 4.167052 3.168301 16 H 3.168317 2.981347 3.472261 4.167114 3.913902 17 P 1.816378 2.418313 2.418305 2.418296 1.816371 6 7 8 9 10 6 C 0.000000 7 H 3.168340 0.000000 8 H 3.168153 1.780250 0.000000 9 H 3.913866 1.780244 1.780249 0.000000 10 H 1.093291 3.472552 2.981187 4.167065 0.000000 11 H 1.093292 2.981155 3.471990 4.166971 1.780247 12 H 1.093289 4.167048 4.166997 4.761475 1.780257 13 C 2.966138 3.168225 3.913887 3.168396 3.913886 14 H 3.168257 2.981162 4.167017 3.472473 4.167077 15 H 3.913889 3.472216 4.167107 2.981354 4.761488 16 H 3.168311 4.167021 4.761484 4.167150 4.167037 17 P 1.816378 2.418306 2.418287 2.418309 2.418306 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168375 3.168183 0.000000 14 H 2.981295 3.472137 1.093294 0.000000 15 H 4.167114 4.166993 1.093291 1.780249 0.000000 16 H 3.472495 2.981150 1.093293 1.780252 1.780251 17 P 2.418291 2.418314 1.816386 2.418301 2.418321 16 17 16 H 0.000000 17 P 2.418328 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969876 1.226129 -0.924763 2 1 0 0.468098 1.464966 -1.866285 3 1 0 1.074133 2.140647 -0.334789 4 1 0 1.964331 0.827386 -1.142359 5 6 0 0.844412 -0.387697 1.560717 6 6 0 -0.165666 -1.513249 -0.990884 7 1 0 0.266534 -1.125455 2.123790 8 1 0 1.838113 -0.794844 1.355594 9 1 0 0.948311 0.518590 2.163324 10 1 0 0.822978 -1.925848 -1.209130 11 1 0 -0.748416 -2.256927 -0.440763 12 1 0 -0.673524 -1.288329 -1.932569 13 6 0 -1.648616 0.674815 0.354928 14 1 0 -2.239098 -0.057686 0.911764 15 1 0 -1.557591 1.586473 0.951485 16 1 0 -2.163818 0.910954 -0.580003 17 15 0 -0.000006 0.000006 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090680 3.3090407 3.3089891 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6809247965 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981748 -0.050906 0.008866 -0.183034 Ang= -21.93 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009870 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003665 0.000002727 0.000002303 2 1 -0.000000139 0.000000109 -0.000000589 3 1 -0.000001752 0.000000183 -0.000001718 4 1 -0.000000268 -0.000002345 -0.000000430 5 6 -0.000001451 -0.000002177 -0.000007157 6 6 0.000005789 -0.000007194 -0.000002662 7 1 0.000003512 -0.000001827 -0.000000913 8 1 0.000002893 -0.000006879 0.000002933 9 1 -0.000001414 0.000008867 -0.000000335 10 1 0.000000113 -0.000005448 -0.000006661 11 1 -0.000001527 0.000001188 -0.000000613 12 1 -0.000000723 0.000001942 0.000005373 13 6 -0.000000084 0.000002624 0.000002733 14 1 -0.000001443 0.000004055 0.000000029 15 1 -0.000000120 0.000002835 -0.000005040 16 1 -0.000001190 -0.000002157 0.000004732 17 15 -0.000005861 0.000003496 0.000008015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008867 RMS 0.000003617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010451 RMS 0.000002999 Search for a local minimum. Step number 40 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 6.64D-07 DEPred=-8.61D-10 R=-7.71D+02 Trust test=-7.71D+02 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 ITU= -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.01513 0.01899 0.04228 0.05023 Eigenvalues --- 0.06245 0.07213 0.08368 0.08701 0.09107 Eigenvalues --- 0.09402 0.09482 0.10752 0.11038 0.11495 Eigenvalues --- 0.13555 0.15816 0.17167 0.17839 0.19493 Eigenvalues --- 0.20411 0.22664 0.24445 0.26599 0.29302 Eigenvalues --- 0.29508 0.30975 0.31974 0.33206 0.33622 Eigenvalues --- 0.34516 0.35953 0.37472 0.37777 0.45580 Eigenvalues --- 0.47791 0.51718 0.54474 0.61246 0.67303 Eigenvalues --- 0.78331 1.06266 1.28666 1.60348 3.13708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-8.93401248D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.65113 -0.09020 0.37046 -0.32725 0.39586 Iteration 1 RMS(Cart)= 0.00010861 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43246 0.00000 0.00000 -0.00008 -0.00007 3.43238 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00001 0.00000 0.00000 -0.00001 2.06601 R7 2.06602 -0.00001 0.00000 0.00000 0.00000 2.06602 R8 3.43244 0.00000 0.00000 -0.00002 -0.00002 3.43243 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 -0.00001 0.00000 -0.00008 -0.00008 3.43238 R13 2.06603 0.00000 0.00000 0.00000 0.00001 2.06603 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43247 0.00000 0.00000 0.00011 0.00011 3.43258 A1 1.90260 0.00000 0.00000 -0.00005 -0.00005 1.90255 A2 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A3 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A4 1.90259 0.00000 -0.00001 -0.00007 -0.00008 1.90251 A5 1.91860 0.00000 0.00001 0.00005 0.00005 1.91866 A6 1.91859 0.00000 -0.00001 0.00009 0.00008 1.91868 A7 1.90260 0.00000 0.00001 -0.00008 -0.00007 1.90253 A8 1.90259 0.00000 0.00000 -0.00005 -0.00005 1.90254 A9 1.91861 0.00000 0.00001 0.00004 0.00005 1.91866 A10 1.90259 0.00000 0.00000 -0.00003 -0.00002 1.90257 A11 1.91859 0.00001 -0.00001 0.00004 0.00003 1.91862 A12 1.91862 -0.00001 0.00000 0.00006 0.00006 1.91867 A13 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A14 1.90261 0.00000 0.00000 -0.00007 -0.00007 1.90254 A15 1.91860 -0.00001 0.00000 -0.00001 -0.00001 1.91859 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91858 0.00000 0.00000 0.00004 0.00004 1.91862 A18 1.91862 0.00001 0.00000 0.00003 0.00003 1.91865 A19 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90257 A20 1.90259 0.00000 0.00001 0.00004 0.00004 1.90264 A21 1.91858 0.00000 0.00001 0.00006 0.00007 1.91866 A22 1.90260 0.00000 0.00001 -0.00002 -0.00002 1.90258 A23 1.91861 0.00001 -0.00001 0.00003 0.00002 1.91863 A24 1.91862 -0.00001 -0.00001 -0.00009 -0.00010 1.91852 A25 1.91061 0.00000 -0.00002 0.00008 0.00007 1.91068 A26 1.91065 0.00000 0.00001 -0.00001 0.00000 1.91065 A27 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91061 A28 1.91061 0.00000 0.00001 -0.00004 -0.00003 1.91058 A29 1.91065 0.00000 0.00000 0.00005 0.00004 1.91069 A30 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 D1 3.14144 0.00000 0.00001 -0.00007 -0.00005 3.14139 D2 1.04707 0.00000 0.00001 -0.00006 -0.00005 1.04702 D3 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 D4 -1.04734 0.00000 0.00002 -0.00009 -0.00008 -1.04742 D5 3.14148 0.00000 0.00001 -0.00009 -0.00008 3.14140 D6 1.04707 0.00000 0.00001 -0.00001 0.00000 1.04707 D7 1.04704 0.00000 0.00001 -0.00010 -0.00009 1.04695 D8 -1.04732 0.00000 0.00000 -0.00010 -0.00009 -1.04742 D9 3.14145 0.00000 0.00000 -0.00001 -0.00002 3.14144 D10 3.14143 0.00000 0.00000 0.00004 0.00003 3.14147 D11 -1.04737 0.00000 0.00000 0.00005 0.00006 -1.04731 D12 1.04702 0.00000 0.00000 0.00001 0.00001 1.04703 D13 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D14 1.04703 0.00000 0.00001 0.00001 0.00002 1.04705 D15 3.14142 0.00000 0.00001 -0.00003 -0.00002 3.14140 D16 1.04703 0.00000 0.00000 0.00003 0.00003 1.04706 D17 3.14142 0.00000 0.00000 0.00005 0.00005 3.14147 D18 -1.04738 0.00000 0.00001 0.00000 0.00001 -1.04737 D19 1.04697 0.00000 0.00003 -0.00016 -0.00013 1.04685 D20 -1.04740 0.00000 0.00004 -0.00023 -0.00019 -1.04758 D21 3.14139 0.00000 0.00004 -0.00024 -0.00020 3.14119 D22 3.14135 0.00000 0.00004 -0.00013 -0.00010 3.14125 D23 1.04698 0.00000 0.00005 -0.00020 -0.00016 1.04682 D24 -1.04742 0.00000 0.00004 -0.00021 -0.00017 -1.04759 D25 -1.04745 0.00000 0.00003 -0.00008 -0.00005 -1.04750 D26 3.14137 0.00000 0.00004 -0.00015 -0.00011 3.14125 D27 1.04697 0.00000 0.00004 -0.00016 -0.00012 1.04684 D28 3.14159 0.00000 0.00004 -0.00023 -0.00019 3.14140 D29 -1.04721 0.00000 0.00002 -0.00013 -0.00010 -1.04731 D30 1.04717 0.00000 0.00003 -0.00018 -0.00014 1.04703 D31 -1.04721 0.00000 0.00004 -0.00020 -0.00016 -1.04737 D32 1.04717 0.00000 0.00003 -0.00010 -0.00007 1.04710 D33 3.14156 0.00000 0.00003 -0.00014 -0.00011 3.14145 D34 1.04720 0.00000 0.00004 -0.00027 -0.00023 1.04697 D35 3.14158 0.00000 0.00002 -0.00016 -0.00014 3.14145 D36 -1.04722 0.00000 0.00003 -0.00021 -0.00018 -1.04740 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000443 0.000060 NO RMS Displacement 0.000109 0.000040 NO Predicted change in Energy=-1.231629D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948365 0.694214 0.011511 2 1 0 -2.331415 1.718192 0.017478 3 1 0 -2.331323 0.175910 -0.871648 4 1 0 -2.300167 0.177156 0.908267 5 6 0 0.490482 -0.993477 -0.029630 6 6 0 0.490178 1.576412 1.451254 7 1 0 1.583603 -0.991068 -0.048908 8 1 0 0.151333 -1.518897 0.867137 9 1 0 0.119938 -1.520697 -0.912815 10 1 0 0.150564 1.064227 2.355472 11 1 0 1.583307 1.591614 1.439824 12 1 0 0.119826 2.604979 1.464245 13 6 0 0.438207 1.573877 -1.514396 14 1 0 1.531067 1.589582 -1.541071 15 1 0 0.067594 1.059831 -2.405297 16 1 0 0.067060 2.602244 -1.516341 17 15 0 -0.132400 0.712718 -0.020312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093295 0.000000 3 H 1.093282 1.780219 0.000000 4 H 1.093290 1.780245 1.780188 0.000000 5 C 2.966137 3.913881 3.168445 3.168241 0.000000 6 C 2.966079 3.168154 3.913841 3.168403 2.966032 7 H 3.913901 4.761498 4.167180 4.167085 1.093294 8 H 3.168389 4.167098 3.472654 2.981299 1.093288 9 H 3.168294 4.167131 2.981418 3.472168 1.093289 10 H 3.168054 3.471902 4.166914 2.981171 3.168344 11 H 3.913836 4.167030 4.761455 4.167087 3.168005 12 H 3.168419 2.981293 4.167122 3.472723 3.913813 13 C 2.966130 3.168323 3.168238 3.913926 2.966238 14 H 3.913904 4.167059 4.167092 4.761571 3.168512 15 H 3.168395 3.472538 2.981309 4.167147 3.168392 16 H 3.168099 2.981079 3.472027 4.166958 3.913925 17 P 1.816338 2.418279 2.418305 2.418326 1.816362 6 7 8 9 10 6 C 0.000000 7 H 3.168283 0.000000 8 H 3.168114 1.780208 0.000000 9 H 3.913820 1.780213 1.780231 0.000000 10 H 1.093290 3.472590 2.981220 4.167070 0.000000 11 H 1.093294 2.981035 3.471858 4.166874 1.780253 12 H 1.093289 4.166993 4.167000 4.761473 1.780210 13 C 2.966106 3.168363 3.913981 3.168530 3.913868 14 H 3.168222 2.981454 4.167227 3.472726 4.167114 15 H 3.913875 3.472325 4.167215 2.981504 4.761494 16 H 3.168277 4.167152 4.761499 4.167215 4.166942 17 P 1.816336 2.418340 2.418300 2.418342 2.418259 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168436 3.168098 0.000000 14 H 2.981354 3.471967 1.093298 0.000000 15 H 4.167149 4.166961 1.093298 1.780245 0.000000 16 H 3.472649 2.981054 1.093295 1.780284 1.780248 17 P 2.418285 2.418301 1.816446 2.418413 2.418396 16 17 16 H 0.000000 17 P 2.418305 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416502 1.766140 0.080123 2 1 0 -1.285845 1.972925 -0.549779 3 1 0 -0.648355 2.048001 1.110688 4 1 0 0.428289 2.364615 -0.271218 5 6 0 1.445122 -0.329541 1.049890 6 6 0 0.382445 -0.454621 -1.716411 7 1 0 1.702404 -1.391276 1.007264 8 1 0 2.299406 0.258042 0.703159 9 1 0 1.223102 -0.058260 2.085455 10 1 0 1.231037 0.132733 -2.077229 11 1 0 0.634727 -1.516894 -1.773177 12 1 0 -0.483019 -0.259491 -2.355298 13 6 0 -1.411098 -0.982025 0.586378 14 1 0 -1.168430 -2.047091 0.541124 15 1 0 -1.647783 -0.714303 1.619628 16 1 0 -2.285585 -0.789005 -0.040766 17 15 0 0.000017 0.000019 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091705 3.3090296 3.3089210 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6811766057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.868428 -0.309546 -0.096779 -0.375031 Ang= -59.45 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011200 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022237 0.000001026 0.000001104 2 1 0.000004494 0.000000237 0.000001923 3 1 0.000001931 -0.000005892 -0.000007987 4 1 0.000005211 0.000002522 0.000004424 5 6 0.000005424 -0.000013702 -0.000004828 6 6 0.000005481 0.000008915 0.000015671 7 1 -0.000000965 0.000007997 -0.000001158 8 1 -0.000005262 0.000002303 0.000003753 9 1 -0.000005260 0.000003138 -0.000002726 10 1 0.000002211 -0.000004616 0.000001734 11 1 -0.000003116 0.000001875 0.000001640 12 1 -0.000000188 0.000003574 -0.000001831 13 6 -0.000009316 -0.000015436 0.000010205 14 1 -0.000006322 -0.000001465 0.000006819 15 1 0.000000124 0.000000056 0.000004869 16 1 0.000003358 -0.000001647 -0.000000415 17 15 0.000024432 0.000011116 -0.000033196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033196 RMS 0.000008710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030251 RMS 0.000005499 Search for a local minimum. Step number 41 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.33D-06 DEPred=-1.23D-09 R= 1.08D+03 TightC=F SS= 1.41D+00 RLast= 7.32D-04 DXNew= 8.4090D-02 2.1966D-03 Trust test= 1.08D+03 RLast= 7.32D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 ITU= 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00251 0.01833 0.02451 0.04387 0.05840 Eigenvalues --- 0.06458 0.07287 0.08203 0.08787 0.08985 Eigenvalues --- 0.09220 0.09362 0.09607 0.10817 0.11542 Eigenvalues --- 0.14481 0.14736 0.16473 0.17634 0.18933 Eigenvalues --- 0.21025 0.22387 0.23191 0.24570 0.24811 Eigenvalues --- 0.28338 0.29728 0.30534 0.32128 0.33252 Eigenvalues --- 0.33914 0.35103 0.36205 0.37695 0.39595 Eigenvalues --- 0.41576 0.44625 0.49843 0.56290 0.60474 Eigenvalues --- 0.72311 0.81031 1.08948 1.35433 2.90608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.11141 0.44766 -0.06513 0.32613 0.17992 Iteration 1 RMS(Cart)= 0.00016244 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06600 0.00001 0.00002 0.00000 0.00002 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43238 0.00001 0.00007 -0.00002 0.00005 3.43243 R5 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06601 0.00000 0.00000 0.00001 0.00002 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43243 0.00000 0.00003 -0.00003 0.00000 3.43242 R9 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R12 3.43238 0.00002 0.00007 -0.00002 0.00005 3.43243 R13 2.06603 -0.00001 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43258 -0.00003 -0.00010 -0.00005 -0.00015 3.43244 A1 1.90255 0.00001 0.00004 0.00000 0.00004 1.90260 A2 1.90259 0.00000 0.00002 -0.00001 0.00001 1.90259 A3 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 A4 1.90251 0.00001 0.00007 0.00000 0.00006 1.90258 A5 1.91866 0.00000 -0.00004 -0.00002 -0.00006 1.91860 A6 1.91868 -0.00001 -0.00008 0.00002 -0.00006 1.91862 A7 1.90253 0.00001 0.00007 -0.00001 0.00006 1.90259 A8 1.90254 0.00001 0.00005 -0.00001 0.00003 1.90257 A9 1.91866 -0.00001 -0.00004 0.00002 -0.00003 1.91864 A10 1.90257 0.00000 0.00002 -0.00001 0.00001 1.90259 A11 1.91862 0.00000 -0.00004 0.00004 0.00000 1.91862 A12 1.91867 -0.00001 -0.00005 -0.00003 -0.00008 1.91859 A13 1.90260 0.00000 0.00000 -0.00003 -0.00003 1.90257 A14 1.90254 0.00000 0.00006 0.00001 0.00006 1.90260 A15 1.91859 0.00000 0.00000 0.00003 0.00004 1.91863 A16 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90257 A17 1.91862 0.00000 -0.00003 -0.00001 -0.00004 1.91858 A18 1.91865 0.00000 -0.00003 0.00002 -0.00001 1.91864 A19 1.90257 0.00001 0.00002 -0.00003 0.00000 1.90257 A20 1.90264 0.00000 -0.00003 -0.00004 -0.00007 1.90257 A21 1.91866 -0.00001 -0.00005 0.00001 -0.00004 1.91862 A22 1.90258 0.00000 0.00002 -0.00002 0.00000 1.90257 A23 1.91863 0.00000 -0.00003 0.00003 -0.00001 1.91863 A24 1.91852 0.00000 0.00007 0.00004 0.00012 1.91864 A25 1.91068 0.00000 -0.00007 0.00000 -0.00007 1.91061 A26 1.91065 0.00000 0.00000 0.00004 0.00004 1.91068 A27 1.91061 0.00000 0.00004 -0.00003 0.00001 1.91061 A28 1.91058 0.00000 0.00003 0.00003 0.00006 1.91064 A29 1.91069 0.00000 -0.00004 -0.00003 -0.00007 1.91062 A30 1.91059 0.00000 0.00004 0.00000 0.00004 1.91063 D1 3.14139 0.00000 0.00005 0.00008 0.00013 3.14151 D2 1.04702 0.00000 0.00006 0.00002 0.00007 1.04709 D3 -1.04732 0.00000 -0.00002 0.00002 0.00000 -1.04732 D4 -1.04742 0.00000 0.00008 0.00007 0.00015 -1.04727 D5 3.14140 0.00000 0.00008 0.00002 0.00009 3.14149 D6 1.04707 0.00000 0.00000 0.00001 0.00002 1.04708 D7 1.04695 0.00000 0.00008 0.00007 0.00015 1.04711 D8 -1.04742 0.00000 0.00008 0.00001 0.00010 -1.04732 D9 3.14144 0.00000 0.00001 0.00001 0.00003 3.14146 D10 3.14147 0.00000 -0.00002 -0.00004 -0.00006 3.14141 D11 -1.04731 0.00000 -0.00004 0.00003 -0.00002 -1.04733 D12 1.04703 0.00000 0.00000 0.00002 0.00002 1.04706 D13 -1.04736 0.00000 0.00001 -0.00001 0.00000 -1.04736 D14 1.04705 0.00000 -0.00001 0.00005 0.00004 1.04709 D15 3.14140 0.00000 0.00004 0.00005 0.00008 3.14148 D16 1.04706 0.00000 -0.00002 -0.00002 -0.00003 1.04703 D17 3.14147 0.00000 -0.00004 0.00005 0.00001 3.14148 D18 -1.04737 0.00000 0.00001 0.00004 0.00005 -1.04732 D19 1.04685 0.00000 0.00013 0.00016 0.00029 1.04714 D20 -1.04758 0.00000 0.00020 0.00012 0.00032 -1.04727 D21 3.14119 0.00000 0.00020 0.00014 0.00034 3.14153 D22 3.14125 0.00000 0.00011 0.00014 0.00025 3.14150 D23 1.04682 0.00000 0.00018 0.00010 0.00028 1.04710 D24 -1.04759 0.00000 0.00018 0.00012 0.00030 -1.04728 D25 -1.04750 0.00000 0.00007 0.00012 0.00019 -1.04731 D26 3.14125 0.00000 0.00014 0.00008 0.00022 3.14148 D27 1.04684 0.00000 0.00014 0.00011 0.00025 1.04709 D28 3.14140 0.00000 0.00019 0.00010 0.00029 -3.14150 D29 -1.04731 0.00000 0.00010 0.00006 0.00016 -1.04716 D30 1.04703 0.00000 0.00014 0.00007 0.00021 1.04724 D31 -1.04737 0.00000 0.00017 0.00009 0.00026 -1.04711 D32 1.04710 0.00000 0.00008 0.00005 0.00013 1.04723 D33 3.14145 0.00000 0.00012 0.00006 0.00018 -3.14156 D34 1.04697 0.00000 0.00022 0.00011 0.00032 1.04729 D35 3.14145 0.00000 0.00012 0.00007 0.00019 -3.14155 D36 -1.04740 0.00000 0.00017 0.00008 0.00025 -1.04715 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000570 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-7.755945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948380 0.694177 0.011481 2 1 0 -2.331485 1.718133 0.017362 3 1 0 -2.331225 0.175761 -0.871674 4 1 0 -2.300130 0.177178 0.908290 5 6 0 0.490444 -0.993443 -0.029669 6 6 0 0.490170 1.576485 1.451315 7 1 0 1.583561 -0.991034 -0.048967 8 1 0 0.151244 -1.518911 0.867062 9 1 0 0.119847 -1.520540 -0.912907 10 1 0 0.150829 1.064143 2.355550 11 1 0 1.583291 1.591915 1.439720 12 1 0 0.119623 2.604984 1.464402 13 6 0 0.438216 1.573809 -1.514331 14 1 0 1.531077 1.589284 -1.541071 15 1 0 0.067446 1.059831 -2.405203 16 1 0 0.067353 2.602279 -1.516315 17 15 0 -0.132390 0.712766 -0.020275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093293 1.780252 0.000000 4 H 1.093289 1.780247 1.780236 0.000000 5 C 2.966078 3.913840 3.168253 3.168189 0.000000 6 C 2.966162 3.168283 3.913895 3.168392 2.966116 7 H 3.913847 4.761467 4.166990 4.167027 1.093290 8 H 3.168312 4.167060 3.472430 2.981216 1.093297 9 H 3.168127 4.166945 2.981089 3.472073 1.093290 10 H 3.168314 3.472277 4.167109 2.981354 3.168323 11 H 3.913886 4.167074 4.761457 4.167116 3.168201 12 H 3.168406 2.981335 4.167137 3.472564 3.913877 13 C 2.966092 3.168305 3.168178 3.913848 2.966097 14 H 3.913854 4.167097 4.166955 4.761465 3.168238 15 H 3.168221 3.472327 2.981093 4.166980 3.168284 16 H 3.168312 2.981326 3.472280 4.167109 3.913866 17 P 1.816363 2.418305 2.418291 2.418302 1.816359 6 7 8 9 10 6 C 0.000000 7 H 3.168360 0.000000 8 H 3.168232 1.780252 0.000000 9 H 3.913853 1.780232 1.780246 0.000000 10 H 1.093292 3.472489 2.981236 4.167056 0.000000 11 H 1.093292 2.981244 3.472166 4.167001 1.780235 12 H 1.093292 4.167103 4.167052 4.761465 1.780255 13 C 2.966102 3.168205 3.913860 3.168290 3.913864 14 H 3.168284 2.981135 4.167003 3.472343 4.167075 15 H 3.913868 3.472247 4.167091 2.981276 4.761485 16 H 3.168258 4.167001 4.761484 4.167073 4.167034 17 P 1.816362 2.418315 2.418305 2.418278 2.418311 11 12 13 14 15 11 H 0.000000 12 H 1.780237 0.000000 13 C 3.168270 3.168229 0.000000 14 H 2.981249 3.472278 1.093297 0.000000 15 H 4.167053 4.167021 1.093296 1.780241 0.000000 16 H 3.472326 2.981177 1.093296 1.780241 1.780244 17 P 2.418274 2.418319 1.816366 2.418310 2.418319 16 17 16 H 0.000000 17 P 2.418324 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261784 -0.088111 -1.303583 2 1 0 -0.977535 -0.837345 -2.047317 3 1 0 -2.226632 -0.364715 -0.870170 4 1 0 -1.357803 0.883496 -1.795560 5 6 0 -0.484270 1.247678 1.227971 6 6 0 1.596944 0.459944 -0.733118 7 1 0 0.270462 1.306829 2.016744 8 1 0 -0.576110 2.226099 0.748851 9 1 0 -1.445265 0.978015 1.674125 10 1 0 1.515608 1.434291 -1.222322 11 1 0 2.362320 0.515244 0.045617 12 1 0 1.895814 -0.286613 -1.473804 13 6 0 0.149095 -1.619520 0.808740 14 1 0 0.907112 -1.574881 1.595325 15 1 0 -0.808620 -1.903862 1.252843 16 1 0 0.440563 -2.376638 0.075859 17 15 0 0.000012 0.000009 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091350 3.3090623 3.3090244 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6822849312 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.689163 0.225272 0.342985 -0.597217 Ang= 92.87 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008778 A.U. after 7 cycles NFock= 7 Conv=0.21D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004649 -0.000000314 0.000003086 2 1 -0.000001717 -0.000000127 -0.000000178 3 1 -0.000001262 0.000000490 -0.000003065 4 1 0.000007548 -0.000002625 0.000001397 5 6 0.000004267 -0.000012304 0.000000425 6 6 0.000003737 0.000000014 0.000002767 7 1 0.000001306 0.000002797 -0.000000434 8 1 0.000004518 0.000000152 -0.000000369 9 1 -0.000001822 -0.000001499 -0.000001845 10 1 -0.000003041 0.000000411 0.000001388 11 1 0.000001641 -0.000000954 -0.000001278 12 1 -0.000003036 -0.000000757 -0.000000302 13 6 0.000005490 0.000002951 -0.000010145 14 1 -0.000003362 0.000000476 0.000001075 15 1 -0.000003864 -0.000001389 0.000007010 16 1 0.000000232 -0.000002744 0.000001182 17 15 -0.000005987 0.000015424 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015424 RMS 0.000004135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013043 RMS 0.000002845 Search for a local minimum. Step number 42 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 2.42D-06 DEPred=-7.76D-09 R=-3.12D+02 Trust test=-3.12D+02 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 ITU= -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00345 0.02700 0.02892 0.03521 0.06144 Eigenvalues --- 0.07217 0.07545 0.08436 0.08974 0.09160 Eigenvalues --- 0.09298 0.09518 0.10513 0.11021 0.11857 Eigenvalues --- 0.14483 0.15521 0.17665 0.18310 0.19394 Eigenvalues --- 0.22891 0.24188 0.25592 0.26309 0.27585 Eigenvalues --- 0.29606 0.30435 0.31351 0.32568 0.33378 Eigenvalues --- 0.35568 0.36030 0.36444 0.39309 0.41821 Eigenvalues --- 0.45308 0.51802 0.54882 0.56265 0.66447 Eigenvalues --- 0.72155 0.81720 1.14478 1.42508 2.96732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39703 0.00221 0.15188 0.12712 0.32176 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R3 2.06602 0.00000 0.00001 0.00000 0.00001 2.06602 R4 3.43243 0.00000 0.00002 -0.00001 0.00001 3.43244 R5 2.06602 0.00000 0.00000 0.00002 0.00002 2.06604 R6 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R8 3.43242 0.00001 0.00003 0.00000 0.00003 3.43245 R9 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R12 3.43243 0.00000 0.00002 -0.00001 0.00002 3.43244 R13 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R16 3.43244 0.00000 0.00003 -0.00001 0.00002 3.43245 A1 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90259 A2 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A3 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A4 1.90258 0.00000 0.00001 0.00001 0.00001 1.90259 A5 1.91860 0.00000 0.00000 0.00000 -0.00001 1.91859 A6 1.91862 -0.00001 -0.00001 0.00000 -0.00001 1.91861 A7 1.90259 0.00000 0.00002 0.00000 0.00001 1.90261 A8 1.90257 0.00000 0.00001 0.00001 0.00003 1.90260 A9 1.91864 0.00000 -0.00002 0.00000 -0.00002 1.91862 A10 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A11 1.91862 0.00000 -0.00004 0.00000 -0.00003 1.91859 A12 1.91859 0.00000 0.00002 -0.00002 -0.00001 1.91859 A13 1.90257 0.00000 0.00002 0.00000 0.00002 1.90259 A14 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A15 1.91863 0.00000 -0.00002 0.00001 -0.00001 1.91862 A16 1.90257 0.00000 0.00001 0.00000 0.00001 1.90259 A17 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A18 1.91864 0.00000 -0.00002 0.00000 -0.00003 1.91861 A19 1.90257 0.00000 0.00002 0.00001 0.00003 1.90260 A20 1.90257 0.00000 0.00002 0.00000 0.00002 1.90259 A21 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A22 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A23 1.91863 -0.00001 -0.00002 -0.00001 -0.00003 1.91860 A24 1.91864 0.00000 -0.00002 -0.00002 -0.00004 1.91860 A25 1.91061 0.00000 0.00000 0.00000 0.00000 1.91060 A26 1.91068 0.00000 -0.00002 0.00000 -0.00002 1.91066 A27 1.91061 0.00000 0.00002 0.00000 0.00003 1.91064 A28 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A29 1.91062 0.00000 0.00001 -0.00001 0.00001 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00001 1.91063 D1 3.14151 0.00000 -0.00004 0.00000 -0.00004 3.14147 D2 1.04709 0.00000 -0.00001 0.00000 -0.00001 1.04708 D3 -1.04732 0.00000 -0.00001 -0.00001 -0.00002 -1.04734 D4 -1.04727 0.00000 -0.00004 -0.00001 -0.00005 -1.04732 D5 3.14149 0.00000 -0.00001 -0.00001 -0.00002 3.14147 D6 1.04708 0.00000 -0.00001 -0.00001 -0.00003 1.04706 D7 1.04711 0.00000 -0.00004 0.00000 -0.00004 1.04707 D8 -1.04732 0.00000 -0.00001 0.00000 -0.00001 -1.04733 D9 3.14146 0.00000 -0.00001 -0.00001 -0.00002 3.14144 D10 3.14141 0.00000 0.00002 -0.00001 0.00001 3.14142 D11 -1.04733 0.00000 -0.00001 -0.00001 -0.00002 -1.04735 D12 1.04706 0.00000 -0.00001 -0.00001 -0.00002 1.04704 D13 -1.04736 0.00000 0.00001 -0.00001 0.00000 -1.04735 D14 1.04709 0.00000 -0.00003 -0.00001 -0.00004 1.04706 D15 3.14148 0.00000 -0.00002 -0.00001 -0.00003 3.14145 D16 1.04703 0.00000 0.00001 -0.00002 0.00000 1.04702 D17 3.14148 0.00000 -0.00003 -0.00002 -0.00004 3.14144 D18 -1.04732 0.00000 -0.00002 -0.00002 -0.00004 -1.04736 D19 1.04714 0.00000 -0.00008 0.00000 -0.00008 1.04706 D20 -1.04727 0.00000 -0.00005 0.00000 -0.00005 -1.04732 D21 3.14153 0.00000 -0.00006 0.00000 -0.00005 3.14148 D22 3.14150 0.00000 -0.00006 0.00001 -0.00005 3.14145 D23 1.04710 0.00000 -0.00003 0.00001 -0.00002 1.04708 D24 -1.04728 0.00000 -0.00004 0.00002 -0.00003 -1.04731 D25 -1.04731 0.00000 -0.00005 0.00001 -0.00004 -1.04735 D26 3.14148 0.00000 -0.00003 0.00001 -0.00002 3.14146 D27 1.04709 0.00000 -0.00004 0.00002 -0.00002 1.04707 D28 -3.14150 0.00000 -0.00005 0.00001 -0.00004 -3.14154 D29 -1.04716 0.00000 -0.00003 0.00001 -0.00002 -1.04718 D30 1.04724 0.00000 -0.00004 0.00000 -0.00003 1.04721 D31 -1.04711 0.00000 -0.00004 0.00002 -0.00002 -1.04713 D32 1.04723 0.00000 -0.00002 0.00002 0.00000 1.04723 D33 -3.14156 0.00000 -0.00003 0.00002 -0.00001 -3.14157 D34 1.04729 0.00000 -0.00005 0.00001 -0.00004 1.04725 D35 -3.14155 0.00000 -0.00004 0.00001 -0.00002 -3.14157 D36 -1.04715 0.00000 -0.00004 0.00001 -0.00003 -1.04718 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000121 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-8.777536D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948383 0.694179 0.011496 2 1 0 -2.331489 1.718132 0.017410 3 1 0 -2.331241 0.175788 -0.871673 4 1 0 -2.300106 0.177156 0.908306 5 6 0 0.490450 -0.993457 -0.029677 6 6 0 0.490169 1.576478 1.451313 7 1 0 1.583576 -0.991029 -0.048983 8 1 0 0.151250 -1.518881 0.867078 9 1 0 0.119827 -1.520564 -0.912899 10 1 0 0.150765 1.064155 2.355539 11 1 0 1.583292 1.591886 1.439752 12 1 0 0.119630 2.604983 1.464369 13 6 0 0.438239 1.573818 -1.514355 14 1 0 1.531094 1.589314 -1.541071 15 1 0 0.067467 1.059818 -2.405216 16 1 0 0.067337 2.602272 -1.516317 17 15 0 -0.132385 0.712770 -0.020298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780252 0.000000 4 H 1.093293 1.780249 1.780252 0.000000 5 C 2.966094 3.913857 3.168285 3.168177 0.000000 6 C 2.966152 3.168264 3.913892 3.168374 2.966125 7 H 3.913862 4.761481 4.167022 4.167018 1.093300 8 H 3.168298 4.167036 3.472451 2.981172 1.093296 9 H 3.168135 4.166963 2.981114 3.472047 1.093290 10 H 3.168255 3.472192 4.167067 2.981278 3.168345 11 H 3.913888 4.167074 4.761469 4.167094 3.168205 12 H 3.168390 2.981306 4.167116 3.472560 3.913880 13 C 2.966134 3.168363 3.168209 3.913883 2.966125 14 H 3.913884 4.167135 4.166988 4.761484 3.168275 15 H 3.168254 3.472389 2.981118 4.167003 3.168286 16 H 3.168305 2.981340 3.472257 4.167105 3.913872 17 P 1.816371 2.418313 2.418296 2.418305 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168361 0.000000 8 H 3.168192 1.780268 0.000000 9 H 3.913862 1.780259 1.780255 0.000000 10 H 1.093295 3.472529 2.981207 4.167063 0.000000 11 H 1.093292 2.981238 3.472113 4.167018 1.780252 12 H 1.093295 4.167094 4.167015 4.761464 1.780254 13 C 2.966124 3.168209 3.913870 3.168333 3.913883 14 H 3.168288 2.981149 4.167017 3.472409 4.167094 15 H 3.913876 3.472231 4.167087 2.981296 4.761485 16 H 3.168259 4.166996 4.761462 4.167091 4.167017 17 P 1.816371 2.418320 2.418295 2.418290 2.418315 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168315 3.168219 0.000000 14 H 2.981281 3.472245 1.093292 0.000000 15 H 4.167085 4.167006 1.093298 1.780258 0.000000 16 H 3.472368 2.981146 1.093293 1.780248 1.780254 17 P 2.418292 2.418310 1.816376 2.418314 2.418308 16 17 16 H 0.000000 17 P 2.418301 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 -1.324398 0.031394 -1.242657 2 1 0 -0.934072 -0.291457 -2.211522 3 1 0 -2.132911 -0.640592 -0.942591 4 1 0 -1.721354 1.045544 -1.338652 5 6 0 -0.661584 0.538384 1.603630 6 6 0 1.335984 1.119707 -0.510533 7 1 0 0.129885 0.522132 2.357697 8 1 0 -1.054930 1.555201 1.522032 9 1 0 -1.466901 -0.130832 1.918111 10 1 0 0.952657 2.139412 -0.603030 11 1 0 2.137597 1.106641 0.232793 12 1 0 1.739963 0.802199 -1.475563 13 6 0 0.649990 -1.689485 0.149577 14 1 0 1.448163 -1.716938 0.896205 15 1 0 -0.148557 -2.370131 0.456729 16 1 0 1.050398 -2.021206 -0.812152 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090863 3.3090444 3.3090065 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812765260 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972034 -0.187114 -0.027008 -0.139315 Ang= -27.16 deg. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011623 A.U. after 6 cycles NFock= 6 Conv=0.45D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001125 0.000000167 0.000002016 2 1 0.000001813 -0.000001982 0.000003679 3 1 0.000003206 0.000001118 0.000002265 4 1 -0.000002148 -0.000000450 -0.000001164 5 6 0.000006242 -0.000005128 0.000002409 6 6 0.000008247 0.000005478 0.000005421 7 1 -0.000005917 -0.000000039 -0.000000299 8 1 -0.000000054 0.000002614 -0.000002071 9 1 0.000000539 0.000000362 -0.000000431 10 1 0.000000109 0.000000222 -0.000002131 11 1 -0.000001824 -0.000002924 -0.000000600 12 1 -0.000000889 -0.000003226 -0.000001122 13 6 -0.000002031 -0.000000696 -0.000005980 14 1 0.000000363 0.000000098 -0.000000227 15 1 -0.000000083 -0.000000194 0.000004492 16 1 0.000003229 0.000000290 -0.000000945 17 15 -0.000009679 0.000004289 -0.000005313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009679 RMS 0.000003242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005587 RMS 0.000001854 Search for a local minimum. Step number 43 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -2.85D-06 DEPred=-8.78D-10 R= 3.24D+03 TightC=F SS= 1.41D+00 RLast= 2.25D-04 DXNew= 8.4090D-02 6.7597D-04 Trust test= 3.24D+03 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 0 1 -1 1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 ITU= 1 -1 1 -1 0 -1 1 0 -1 1 -1 1 0 1 -1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00398 0.01224 0.02578 0.03852 0.05157 Eigenvalues --- 0.06418 0.07584 0.08285 0.08749 0.09034 Eigenvalues --- 0.09270 0.09641 0.10419 0.11465 0.12359 Eigenvalues --- 0.13855 0.14607 0.17600 0.18558 0.19861 Eigenvalues --- 0.21709 0.23921 0.25194 0.27456 0.29809 Eigenvalues --- 0.30709 0.31270 0.32204 0.33463 0.34940 Eigenvalues --- 0.35933 0.36644 0.38011 0.40521 0.45870 Eigenvalues --- 0.49293 0.50002 0.53556 0.64010 0.71607 Eigenvalues --- 0.80434 0.93373 1.33656 1.52291 2.95889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.56719 0.03818 0.00340 0.15086 0.24037 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43244 0.00000 0.00001 0.00000 0.00000 3.43245 R5 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06603 R6 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 3.43245 0.00000 0.00000 0.00001 0.00001 3.43246 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R12 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R16 3.43245 0.00000 0.00001 0.00000 0.00001 3.43246 A1 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A2 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A3 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91859 0.00000 -0.00001 -0.00001 -0.00002 1.91858 A6 1.91861 0.00000 0.00000 0.00002 0.00002 1.91863 A7 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A8 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A9 1.91862 0.00000 -0.00001 -0.00001 -0.00002 1.91860 A10 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A11 1.91859 0.00000 -0.00001 0.00000 -0.00001 1.91858 A12 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A13 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A14 1.90259 0.00000 0.00001 -0.00001 0.00001 1.90260 A15 1.91862 0.00000 -0.00001 -0.00001 -0.00001 1.91861 A16 1.90259 0.00000 0.00001 0.00001 0.00001 1.90260 A17 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A18 1.91861 0.00000 -0.00001 -0.00001 -0.00002 1.91859 A19 1.90260 0.00000 -0.00001 0.00001 0.00000 1.90260 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A22 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A23 1.91860 0.00000 0.00001 -0.00001 -0.00001 1.91859 A24 1.91860 0.00000 0.00001 -0.00001 -0.00001 1.91859 A25 1.91060 0.00000 0.00000 0.00000 0.00001 1.91061 A26 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A27 1.91064 0.00000 0.00000 0.00000 0.00001 1.91065 A28 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A29 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14147 0.00000 -0.00001 0.00000 -0.00001 3.14146 D2 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D3 -1.04734 0.00000 0.00000 -0.00001 0.00000 -1.04734 D4 -1.04732 0.00000 -0.00001 -0.00001 -0.00002 -1.04733 D5 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D6 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04705 D7 1.04707 0.00000 -0.00001 -0.00001 -0.00002 1.04705 D8 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D9 3.14144 0.00000 0.00000 -0.00001 -0.00001 3.14144 D10 3.14142 0.00000 0.00001 0.00000 0.00001 3.14143 D11 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D12 1.04704 0.00000 0.00000 0.00000 0.00000 1.04703 D13 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D14 1.04706 0.00000 0.00000 0.00000 0.00000 1.04705 D15 3.14145 0.00000 -0.00001 0.00000 -0.00001 3.14144 D16 1.04702 0.00000 0.00001 0.00000 0.00001 1.04703 D17 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D18 -1.04736 0.00000 -0.00001 0.00000 -0.00001 -1.04737 D19 1.04706 0.00000 -0.00002 0.00000 -0.00002 1.04704 D20 -1.04732 0.00000 -0.00002 0.00000 -0.00002 -1.04734 D21 3.14148 0.00000 -0.00002 0.00000 -0.00001 3.14147 D22 3.14145 0.00000 -0.00002 0.00001 -0.00001 3.14144 D23 1.04708 0.00000 -0.00002 0.00001 -0.00001 1.04707 D24 -1.04731 0.00000 -0.00002 0.00001 -0.00001 -1.04732 D25 -1.04735 0.00000 -0.00002 0.00002 0.00000 -1.04735 D26 3.14146 0.00000 -0.00002 0.00002 0.00000 3.14146 D27 1.04707 0.00000 -0.00002 0.00002 0.00000 1.04707 D28 -3.14154 0.00000 -0.00002 0.00000 -0.00002 -3.14156 D29 -1.04718 0.00000 -0.00001 0.00000 -0.00001 -1.04719 D30 1.04721 0.00000 -0.00002 0.00000 -0.00002 1.04719 D31 -1.04713 0.00000 -0.00003 0.00001 -0.00002 -1.04715 D32 1.04723 0.00000 -0.00002 0.00001 -0.00001 1.04722 D33 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D34 1.04725 0.00000 -0.00002 0.00000 -0.00002 1.04724 D35 -3.14157 0.00000 -0.00001 0.00001 -0.00001 -3.14158 D36 -1.04718 0.00000 -0.00002 0.00000 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-3.229105D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0105 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9288 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0104 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9273 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9282 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0114 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.011 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.9286 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0109 -DE/DX = 0.0 ! ! A11 A(8,5,17) 109.927 -DE/DX = 0.0 ! ! A12 A(9,5,17) 109.9269 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0106 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.0106 -DE/DX = 0.0 ! ! A15 A(10,6,17) 109.9288 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.0101 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.9273 -DE/DX = 0.0 ! ! A18 A(12,6,17) 109.9284 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0109 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0104 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9286 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0105 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9278 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9275 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4695 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4729 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4717 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.471 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4711 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9932 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 59.9932 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0079 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0069 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 179.9932 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9921 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9926 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0073 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9915 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 179.9902 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -60.0088 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 59.9909 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.009 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 59.992 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) 179.9917 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 59.99 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 179.991 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0093 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 59.992 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0069 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 179.9935 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 179.9921 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 59.9932 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0064 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0088 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 179.9924 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 59.9927 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9971 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9991 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0007 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9964 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0016 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) -179.9986 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0031 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9989 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948383 0.694179 0.011496 2 1 0 -2.331489 1.718132 0.017410 3 1 0 -2.331241 0.175788 -0.871673 4 1 0 -2.300106 0.177156 0.908306 5 6 0 0.490450 -0.993457 -0.029677 6 6 0 0.490169 1.576478 1.451313 7 1 0 1.583576 -0.991029 -0.048983 8 1 0 0.151250 -1.518881 0.867078 9 1 0 0.119827 -1.520564 -0.912899 10 1 0 0.150765 1.064155 2.355539 11 1 0 1.583292 1.591886 1.439752 12 1 0 0.119630 2.604983 1.464369 13 6 0 0.438239 1.573818 -1.514355 14 1 0 1.531094 1.589314 -1.541071 15 1 0 0.067467 1.059818 -2.405216 16 1 0 0.067337 2.602272 -1.516317 17 15 0 -0.132385 0.712770 -0.020298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093292 0.000000 3 H 1.093297 1.780252 0.000000 4 H 1.093293 1.780249 1.780252 0.000000 5 C 2.966094 3.913857 3.168285 3.168177 0.000000 6 C 2.966152 3.168264 3.913892 3.168374 2.966125 7 H 3.913862 4.761481 4.167022 4.167018 1.093300 8 H 3.168298 4.167036 3.472451 2.981172 1.093296 9 H 3.168135 4.166963 2.981114 3.472047 1.093290 10 H 3.168255 3.472192 4.167067 2.981278 3.168345 11 H 3.913888 4.167074 4.761469 4.167094 3.168205 12 H 3.168390 2.981306 4.167116 3.472560 3.913880 13 C 2.966134 3.168363 3.168209 3.913883 2.966125 14 H 3.913884 4.167135 4.166988 4.761484 3.168275 15 H 3.168254 3.472389 2.981118 4.167003 3.168286 16 H 3.168305 2.981340 3.472257 4.167105 3.913872 17 P 1.816371 2.418313 2.418296 2.418305 1.816376 6 7 8 9 10 6 C 0.000000 7 H 3.168361 0.000000 8 H 3.168192 1.780268 0.000000 9 H 3.913862 1.780259 1.780255 0.000000 10 H 1.093295 3.472529 2.981207 4.167063 0.000000 11 H 1.093292 2.981238 3.472113 4.167018 1.780252 12 H 1.093295 4.167094 4.167015 4.761464 1.780254 13 C 2.966124 3.168209 3.913870 3.168333 3.913883 14 H 3.168288 2.981149 4.167017 3.472409 4.167094 15 H 3.913876 3.472231 4.167087 2.981296 4.761485 16 H 3.168259 4.166996 4.761462 4.167091 4.167017 17 P 1.816371 2.418320 2.418295 2.418290 2.418315 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168315 3.168219 0.000000 14 H 2.981281 3.472245 1.093292 0.000000 15 H 4.167085 4.167006 1.093298 1.780258 0.000000 16 H 3.472368 2.981146 1.093293 1.780248 1.780254 17 P 2.418292 2.418310 1.816376 2.418314 2.418308 16 17 16 H 0.000000 17 P 2.418301 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 -1.324398 0.031394 -1.242657 2 1 0 -0.934072 -0.291457 -2.211522 3 1 0 -2.132911 -0.640592 -0.942591 4 1 0 -1.721354 1.045544 -1.338652 5 6 0 -0.661584 0.538384 1.603630 6 6 0 1.335984 1.119707 -0.510533 7 1 0 0.129885 0.522132 2.357697 8 1 0 -1.054930 1.555201 1.522032 9 1 0 -1.466901 -0.130832 1.918111 10 1 0 0.952657 2.139412 -0.603030 11 1 0 2.137597 1.106641 0.232793 12 1 0 1.739963 0.802199 -1.475563 13 6 0 0.649990 -1.689485 0.149577 14 1 0 1.448163 -1.716938 0.896205 15 1 0 -0.148557 -2.370131 0.456729 16 1 0 1.050398 -2.021206 -0.812152 17 15 0 0.000007 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090863 3.3090444 3.3090065 ********************************************************************** 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 -- -77.34284 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09571 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75112 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93272 1.93272 1.93272 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41965 2.47508 2.47509 2.47509 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67388 2.95828 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22459 3.22459 3.22460 3.24334 Alpha virt. eigenvalues -- 3.24334 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135741 0.377515 0.377513 0.377514 -0.032269 -0.032265 2 H 0.377515 0.484057 -0.016361 -0.016360 0.001668 -0.001795 3 H 0.377513 -0.016361 0.484060 -0.016361 -0.001795 0.001668 4 H 0.377514 -0.016360 -0.016361 0.484056 -0.001795 -0.001795 5 C -0.032269 0.001668 -0.001795 -0.001795 5.135745 -0.032266 6 C -0.032265 -0.001795 0.001668 -0.001795 -0.032266 5.135749 7 H 0.001668 -0.000029 0.000006 0.000006 0.377513 -0.001795 8 H -0.001795 0.000006 -0.000137 0.000785 0.377513 -0.001795 9 H -0.001796 0.000006 0.000785 -0.000137 0.377514 0.001668 10 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.377514 11 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.377514 12 H -0.001795 0.000785 0.000006 -0.000137 0.001668 0.377513 13 C -0.032266 -0.001794 -0.001796 0.001668 -0.032268 -0.032267 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.001795 15 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.001668 16 H -0.001795 0.000785 -0.000137 0.000006 0.001668 -0.001795 17 P 0.345291 -0.021435 -0.021434 -0.021434 0.345294 0.345292 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.001796 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000137 0.000006 0.000785 3 H 0.000006 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000137 0.000785 0.000006 -0.000137 5 C 0.377513 0.377513 0.377514 -0.001795 -0.001796 0.001668 6 C -0.001795 -0.001795 0.001668 0.377514 0.377514 0.377513 7 H 0.484054 -0.016359 -0.016360 -0.000137 0.000785 0.000006 8 H -0.016359 0.484058 -0.016360 0.000785 -0.000137 0.000006 9 H -0.016360 -0.016360 0.484056 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484053 -0.016360 -0.016360 11 H 0.000785 -0.000137 0.000006 -0.016360 0.484054 -0.016361 12 H 0.000006 0.000006 -0.000029 -0.016360 -0.016361 0.484056 13 C -0.001795 0.001668 -0.001795 0.001668 -0.001795 -0.001795 14 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000137 15 H -0.000137 0.000006 0.000785 -0.000029 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 0.000006 -0.000137 0.000785 17 P -0.021434 -0.021436 -0.021435 -0.021434 -0.021433 -0.021435 13 14 15 16 17 1 C -0.032266 0.001668 -0.001795 -0.001795 0.345291 2 H -0.001794 0.000006 -0.000137 0.000785 -0.021435 3 H -0.001796 0.000006 0.000785 -0.000137 -0.021434 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021434 5 C -0.032268 -0.001795 -0.001795 0.001668 0.345294 6 C -0.032267 -0.001795 0.001668 -0.001795 0.345292 7 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021436 9 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 10 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 11 H -0.001795 0.000785 0.000006 -0.000137 -0.021433 12 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 13 C 5.135745 0.377514 0.377513 0.377514 0.345293 14 H 0.377514 0.484053 -0.016360 -0.016360 -0.021433 15 H 0.377513 -0.016360 0.484057 -0.016360 -0.021434 16 H 0.377514 -0.016360 -0.016360 0.484057 -0.021435 17 P 0.345293 -0.021433 -0.021434 -0.021435 13.150614 Mulliken charges: 1 1 C -0.511008 2 H 0.193217 3 H 0.193216 4 H 0.193218 5 C -0.511010 6 C -0.511017 7 H 0.193219 8 H 0.193217 9 H 0.193218 10 H 0.193221 11 H 0.193220 12 H 0.193219 13 C -0.511012 14 H 0.193220 15 H 0.193217 16 H 0.193218 17 P 0.725430 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068643 5 C 0.068643 6 C 0.068642 13 C 0.068642 17 P 0.725430 Electronic spatial extent (au): = 603.1046 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2640 ZZ= -31.2643 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0199 YYY= -1.4030 ZZZ= 0.8925 XYY= 1.4354 XXY= 0.6775 XXZ= -1.0007 XZZ= -1.4548 YZZ= 0.7256 YYZ= 0.1076 XYZ= -0.6227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.4682 YYYY= -234.7075 ZZZZ= -236.5047 XXXY= 4.8349 XXXZ= 3.0461 YYYX= -3.3307 YYYZ= -2.9048 ZZZX= -0.8850 ZZZY= 4.9032 XXYY= -77.4918 XXZZ= -75.6902 YYZZ= -83.4452 XXYZ= -1.9994 YYXZ= -2.1602 ZZXY= -1.5039 N-N= 2.626812765260D+02 E-N=-1.693579681757D+03 KE= 4.978542683713D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\05- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver= 9 int=ultrafine\\pcation\\1,1\C,-1.9483826666,0.6941786896,0.011495685 1\H,-2.3314893525,1.7181321904,0.0174101432\H,-2.3312411185,0.17578750 26,-0.8716733869\H,-2.3001056863,0.1771560235,0.9083056624\C,0.4904496 528,-0.993457438,-0.0296772778\C,0.490169168,1.5764775732,1.4513126932 \H,1.5835760739,-0.9910285731,-0.0489832026\H,0.1512498453,-1.51888134 46,0.8670776949\H,0.1198265171,-1.520564034,-0.9128991217\H,0.15076503 64,1.0641552368,2.355538886\H,1.5832917734,1.5918856758,1.439751802\H, 0.1196304598,2.6049833313,1.4643687694\C,0.4382387837,1.5738180696,-1. 5143553748\H,1.5310943365,1.5893144878,-1.5410710649\H,0.0674670186,1. 0598183022,-2.4052156253\H,0.0673369307,2.6022719659,-1.5163169024\P,- 0.1323849122,0.7127696511,-0.0202984599\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-500.8270116\RMSD=4.506e-10\RMSF=3.242e-06\Dipole=-0.0000083, 0.0000232,0.0000024\Quadrupole=0.0000424,-0.0000748,0.0000324,0.000168 9,0.0000254,0.0000255\PG=C01 [X(C4H12P1)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 1 hours 10 minutes 35.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 18:20:31 2014.