Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11196. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\mini project\yh17_P_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------- yh17_p_opt ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.11064 1.38522 -0.38458 H -1.68043 1.66451 0.50577 H -0.52843 2.24783 -0.71977 H -1.80675 1.09606 -1.17655 C 0.93791 -0.45525 -1.48769 H 1.53033 0.39743 -1.83028 H 1.60948 -1.28865 -1.26443 H 0.25137 -0.75477 -2.28416 C -0.97955 -1.42462 0.55784 H -0.31817 -2.26335 0.79125 H -1.54726 -1.15889 1.45367 H -1.67625 -1.72858 -0.22805 C 1.15232 0.49464 1.31442 H 0.59549 0.77064 2.21396 H 1.82462 -0.33416 1.5521 H 1.74622 1.35196 0.98627 P -0.00003 0. 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8167 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8167 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8166 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8166 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0037 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0036 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9363 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0039 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9347 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9333 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0038 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0039 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9329 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0037 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9325 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9386 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0031 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0047 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9361 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0047 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9356 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9313 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0062 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0041 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9354 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0036 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9339 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9323 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4718 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4714 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4726 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4707 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4662 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4745 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9075 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9076 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0974 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0916 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9085 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9035 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9077 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0922 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9027 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9825 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9828 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0165 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.98 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0196 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.981 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0189 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9814 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.982 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9836 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.983 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0126 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0158 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9837 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9881 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9837 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0169 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9876 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9878 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9863 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0153 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9907 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0107 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9876 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0115 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.987 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9853 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 -1.110640 1.385221 -0.384584 2 1 0 -1.680430 1.664507 0.505772 3 1 0 -0.528428 2.247826 -0.719768 4 1 0 -1.806750 1.096060 -1.176549 5 6 0 0.937910 -0.455248 -1.487693 6 1 0 1.530328 0.397427 -1.830278 7 1 0 1.609479 -1.288648 -1.264428 8 1 0 0.251367 -0.754771 -2.284157 9 6 0 -0.979553 -1.424616 0.557835 10 1 0 -0.318169 -2.263354 0.791247 11 1 0 -1.547257 -1.158890 1.453667 12 1 0 -1.676246 -1.728576 -0.228051 13 6 0 1.152315 0.494641 1.314420 14 1 0 0.595493 0.770642 2.213956 15 1 0 1.824621 -0.334159 1.552097 16 1 0 1.746217 1.351957 0.986266 17 15 0 -0.000028 0.000000 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093341 0.000000 3 H 1.093346 1.780258 0.000000 4 H 1.093340 1.780251 1.780259 0.000000 5 C 2.966603 3.914456 3.169616 3.168048 0.000000 6 H 3.168672 4.167924 2.982564 3.471533 1.093334 7 H 3.914428 4.762167 4.168207 4.167154 1.093347 8 H 3.169070 4.167547 3.474332 2.981311 1.093348 9 C 2.966567 3.168063 3.914411 3.169566 2.966568 10 H 3.914421 4.167174 4.762155 4.168184 3.168683 11 H 3.168959 2.981243 4.167439 3.474215 3.914430 12 H 3.168619 3.471531 4.167859 2.982490 3.168892 13 C 2.966600 3.169691 3.168040 3.914422 2.966496 14 H 3.168755 2.982736 3.471600 4.167996 3.914366 15 H 3.914429 4.168314 4.167116 4.762131 3.168792 16 H 3.168906 3.474258 2.981131 4.167352 3.168568 17 P 1.816651 2.418701 2.418683 2.418660 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.780255 1.780264 0.000000 9 C 3.914387 3.168946 3.168718 0.000000 10 H 4.167624 2.981892 3.472507 1.093340 0.000000 11 H 4.762137 4.167716 4.167696 1.093349 1.780252 12 H 4.167630 3.473270 2.981872 1.093339 1.780261 13 C 3.168828 3.168529 3.914396 2.966619 3.169001 14 H 4.167617 4.167493 4.762177 3.169016 3.473329 15 H 3.473080 2.981635 4.167600 3.168761 2.981985 16 H 2.981720 3.472336 4.167559 3.914426 4.167757 17 P 2.418666 2.418670 2.418752 1.816632 2.418681 11 12 13 14 15 11 H 0.000000 12 H 1.780268 0.000000 13 C 3.168792 3.914418 0.000000 14 H 2.982031 4.167768 1.093340 0.000000 15 H 3.472669 4.167661 1.093341 1.780280 0.000000 16 H 4.167708 4.762090 1.093341 1.780257 1.780253 17 P 2.418682 2.418615 1.816646 2.418683 2.418664 16 17 16 H 0.000000 17 P 2.418643 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 -1.110681 -1.385013 0.385215 2 1 0 -1.680523 -1.664648 -0.504997 3 1 0 -0.528490 -2.247502 0.720735 4 1 0 -1.806742 -1.095490 1.177091 5 6 0 0.937997 0.455832 1.487459 6 1 0 1.530395 -0.396724 1.830375 7 1 0 1.609591 1.289110 1.263814 8 1 0 0.251503 0.755718 2.283829 9 6 0 -0.979518 1.424424 -0.558387 10 1 0 -0.318110 2.263036 -0.792181 11 1 0 -1.547275 1.158346 -1.454082 12 1 0 -1.676163 1.728742 0.227403 13 6 0 1.152234 -0.495240 -1.314265 14 1 0 0.595359 -0.771595 -2.213660 15 1 0 1.824564 0.333431 -1.552320 16 1 0 1.746115 -1.352444 -0.985779 17 15 0 -0.000028 0.000000 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081338 3.3080418 3.3079436 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 262.6452189932 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 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827010144 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0060 ********************************************************************** 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60221 -0.57874 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10151 -0.05116 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19719 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43580 0.43581 0.43581 Alpha virt. eigenvalues -- 0.46744 0.46745 0.46746 0.47402 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57682 0.57684 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71607 0.71607 0.71607 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81601 0.81601 1.09555 Alpha virt. eigenvalues -- 1.09558 1.09561 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23850 1.30713 1.30714 1.50562 1.50565 Alpha virt. eigenvalues -- 1.50567 1.75089 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88009 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93270 1.93270 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14670 2.14670 2.14671 Alpha virt. eigenvalues -- 2.19084 2.19084 2.19085 2.19385 2.19386 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47516 2.47517 2.61126 Alpha virt. eigenvalues -- 2.61126 2.65356 2.65356 2.65357 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67377 2.95807 3.00635 3.00636 Alpha virt. eigenvalues -- 3.00636 3.22453 3.22453 3.22454 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25156 3.25156 3.25157 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27333 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135792 0.377502 0.377500 0.377502 -0.032235 -0.001791 2 H 0.377502 0.484068 -0.016370 -0.016370 0.001666 0.000006 3 H 0.377500 -0.016370 0.484072 -0.016369 -0.001788 0.000783 4 H 0.377502 -0.016370 -0.016369 0.484070 -0.001796 -0.000138 5 C -0.032235 0.001666 -0.001788 -0.001796 5.135788 0.377503 6 H -0.001791 0.000006 0.000783 -0.000138 0.377503 0.484077 7 H 0.001666 -0.000029 0.000005 0.000006 0.377500 -0.016370 8 H -0.001792 0.000006 -0.000137 0.000785 0.377501 -0.016370 9 C -0.032237 -0.001796 0.001666 -0.001788 -0.032237 0.001666 10 H 0.001666 0.000006 -0.000029 0.000005 -0.001792 0.000006 11 H -0.001793 0.000786 0.000006 -0.000137 0.001666 -0.000029 12 H -0.001792 -0.000138 0.000006 0.000783 -0.001792 0.000006 13 C -0.032235 -0.001787 -0.001797 0.001666 -0.032241 -0.001792 14 H -0.001790 0.000782 -0.000138 0.000006 0.001666 0.000006 15 H 0.001666 0.000005 0.000006 -0.000029 -0.001792 -0.000137 16 H -0.001793 -0.000137 0.000786 0.000006 -0.001793 0.000784 17 P 0.345244 -0.021424 -0.021422 -0.021423 0.345245 -0.021425 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032237 0.001666 -0.001793 -0.001792 2 H -0.000029 0.000006 -0.001796 0.000006 0.000786 -0.000138 3 H 0.000005 -0.000137 0.001666 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001788 0.000005 -0.000137 0.000783 5 C 0.377500 0.377501 -0.032237 -0.001792 0.001666 -0.001792 6 H -0.016370 -0.016370 0.001666 0.000006 -0.000029 0.000006 7 H 0.484080 -0.016370 -0.001792 0.000784 0.000006 -0.000137 8 H -0.016370 0.484073 -0.001792 -0.000137 0.000006 0.000784 9 C -0.001792 -0.001792 5.135789 0.377502 0.377500 0.377503 10 H 0.000784 -0.000137 0.377502 0.484067 -0.016370 -0.016369 11 H 0.000006 0.000006 0.377500 -0.016370 0.484072 -0.016369 12 H -0.000137 0.000784 0.377503 -0.016369 -0.016369 0.484071 13 C -0.001793 0.001666 -0.032235 -0.001792 -0.001792 0.001666 14 H 0.000006 -0.000029 -0.001791 -0.000137 0.000784 0.000006 15 H 0.000785 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021424 -0.021421 0.345242 -0.021422 -0.021423 -0.021426 13 14 15 16 17 1 C -0.032235 -0.001790 0.001666 -0.001793 0.345244 2 H -0.001787 0.000782 0.000005 -0.000137 -0.021424 3 H -0.001797 -0.000138 0.000006 0.000786 -0.021422 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021423 5 C -0.032241 0.001666 -0.001792 -0.001793 0.345245 6 H -0.001792 0.000006 -0.000137 0.000784 -0.021425 7 H -0.001793 0.000006 0.000785 -0.000137 -0.021424 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021421 9 C -0.032235 -0.001791 -0.001792 0.001666 0.345242 10 H -0.001792 -0.000137 0.000784 0.000006 -0.021422 11 H -0.001792 0.000784 -0.000137 0.000006 -0.021423 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021426 13 C 5.135774 0.377507 0.377502 0.377500 0.345238 14 H 0.377507 0.484071 -0.016367 -0.016370 -0.021427 15 H 0.377502 -0.016367 0.484076 -0.016372 -0.021423 16 H 0.377500 -0.016370 -0.016372 0.484081 -0.021422 17 P 0.345238 -0.021427 -0.021423 -0.021422 13.150459 Mulliken charges: 1 1 C -0.511079 2 H 0.193224 3 H 0.193220 4 H 0.193221 5 C -0.511069 6 H 0.193217 7 H 0.193215 8 H 0.193217 9 C -0.511075 10 H 0.193223 11 H 0.193220 12 H 0.193221 13 C -0.511057 14 H 0.193217 15 H 0.193216 16 H 0.193213 17 P 0.725655 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068586 5 C 0.068580 9 C 0.068590 13 C 0.068590 17 P 0.725655 Electronic spatial extent (au): = 603.2624 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2617 YY= -31.2618 ZZ= -31.2624 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0001 ZZ= -0.0004 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0197 YYY= 0.0879 ZZZ= 0.3925 XYY= -1.5705 XXY= -0.2592 XXZ= -0.2166 XZZ= 1.5496 YZZ= 0.1712 YYZ= -0.1763 XYZ= 1.1912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.5857 YYYY= -239.4180 ZZZZ= -239.1656 XXXY= 0.4393 XXXZ= -1.9139 YYYX= 0.1646 YYYZ= -5.7160 ZZZX= 1.4095 ZZZY= 5.6199 XXYY= -74.4578 XXZZ= -74.6974 YYZZ= -81.8499 XXYZ= 0.0956 YYXZ= 0.5050 ZZXY= -0.6023 N-N= 2.626452189932D+02 E-N=-1.693506222285D+03 KE= 4.978518854512D+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 0.000012605 -0.000016200 0.000000060 2 1 0.000025057 -0.000019072 -0.000014150 3 1 0.000001650 -0.000043569 0.000010628 4 1 0.000027360 -0.000014674 0.000023489 5 6 -0.000017878 0.000000946 0.000022170 6 1 -0.000019125 -0.000009716 0.000023214 7 1 -0.000032187 0.000027876 0.000014524 8 1 0.000003430 0.000014152 0.000042200 9 6 -0.000000593 0.000017175 -0.000005211 10 1 -0.000000186 0.000036374 -0.000013343 11 1 0.000028273 0.000011368 -0.000032863 12 1 0.000028862 0.000023379 0.000008863 13 6 -0.000034583 -0.000008212 -0.000024645 14 1 -0.000002275 -0.000013779 -0.000038590 15 1 -0.000030319 0.000012229 -0.000016386 16 1 -0.000029683 -0.000024852 -0.000008538 17 15 0.000039592 0.000006573 0.000008576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043569 RMS 0.000021877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134650 RMS 0.000032480 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00944 0.00944 0.00944 0.00944 0.05317 Eigenvalues --- 0.05318 0.05318 0.06098 0.06099 0.06099 Eigenvalues --- 0.06099 0.06099 0.06099 0.06099 0.06099 Eigenvalues --- 0.14690 0.14691 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24846 Eigenvalues --- 0.24848 0.24848 0.24849 0.34428 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34430 0.34430 0.34430 0.34430 RFO step: Lambda=-3.70523091D-07 EMin= 9.43774987D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034304 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R2 2.06613 -0.00004 0.00000 -0.00011 -0.00011 2.06602 R3 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R4 3.43297 -0.00012 0.00000 -0.00047 -0.00047 3.43250 R5 2.06610 -0.00003 0.00000 -0.00007 -0.00007 2.06603 R6 2.06613 -0.00004 0.00000 -0.00011 -0.00011 2.06601 R7 2.06613 -0.00004 0.00000 -0.00010 -0.00010 2.06603 R8 3.43300 -0.00013 0.00000 -0.00051 -0.00051 3.43250 R9 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R10 2.06613 -0.00004 0.00000 -0.00011 -0.00011 2.06602 R11 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R12 3.43294 -0.00011 0.00000 -0.00045 -0.00045 3.43248 R13 2.06611 -0.00004 0.00000 -0.00010 -0.00010 2.06601 R14 2.06612 -0.00003 0.00000 -0.00009 -0.00009 2.06603 R15 2.06612 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R16 3.43296 -0.00013 0.00000 -0.00054 -0.00054 3.43242 A1 1.90247 0.00002 0.00000 0.00014 0.00014 1.90262 A2 1.90247 0.00002 0.00000 0.00014 0.00014 1.90261 A3 1.91875 -0.00002 0.00000 -0.00010 -0.00010 1.91865 A4 1.90248 0.00003 0.00000 0.00015 0.00015 1.90263 A5 1.91872 -0.00003 0.00000 -0.00018 -0.00018 1.91855 A6 1.91870 -0.00002 0.00000 -0.00015 -0.00015 1.91855 A7 1.90248 0.00002 0.00000 0.00016 0.00016 1.90263 A8 1.90248 0.00002 0.00000 0.00015 0.00015 1.90262 A9 1.91869 -0.00002 0.00000 -0.00009 -0.00009 1.91860 A10 1.90247 0.00003 0.00000 0.00014 0.00014 1.90261 A11 1.91868 -0.00002 0.00000 -0.00015 -0.00015 1.91854 A12 1.91879 -0.00003 0.00000 -0.00020 -0.00020 1.91859 A13 1.90246 0.00002 0.00000 0.00015 0.00015 1.90261 A14 1.90249 0.00002 0.00000 0.00013 0.00013 1.90263 A15 1.91875 -0.00003 0.00000 -0.00016 -0.00016 1.91859 A16 1.90249 0.00002 0.00000 0.00015 0.00015 1.90264 A17 1.91874 -0.00002 0.00000 -0.00014 -0.00014 1.91860 A18 1.91866 -0.00002 0.00000 -0.00013 -0.00013 1.91853 A19 1.90252 0.00002 0.00000 0.00012 0.00012 1.90263 A20 1.90248 0.00002 0.00000 0.00014 0.00014 1.90262 A21 1.91873 -0.00002 0.00000 -0.00015 -0.00015 1.91858 A22 1.90247 0.00002 0.00000 0.00015 0.00015 1.90262 A23 1.91871 -0.00002 0.00000 -0.00011 -0.00011 1.91860 A24 1.91868 -0.00002 0.00000 -0.00014 -0.00014 1.91854 A25 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A26 1.91064 0.00000 0.00000 -0.00005 -0.00005 1.91059 A27 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A28 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91059 A29 1.91055 0.00001 0.00000 0.00011 0.00011 1.91066 A30 1.91069 0.00000 0.00000 0.00001 0.00001 1.91070 D1 3.13998 0.00000 0.00000 0.00017 0.00017 3.14015 D2 1.04558 0.00000 0.00000 0.00027 0.00027 1.04585 D3 -1.04890 0.00001 0.00000 0.00028 0.00028 -1.04861 D4 -1.04880 0.00000 0.00000 0.00017 0.00017 -1.04862 D5 3.14000 0.00000 0.00000 0.00028 0.00028 3.14027 D6 1.04551 0.00001 0.00000 0.00029 0.00029 1.04580 D7 1.04559 0.00000 0.00000 0.00016 0.00016 1.04575 D8 -1.04881 0.00000 0.00000 0.00026 0.00026 -1.04855 D9 3.13989 0.00000 0.00000 0.00027 0.00027 3.14017 D10 1.04689 0.00000 0.00000 0.00010 0.00010 1.04700 D11 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D12 -1.04749 0.00000 0.00000 0.00005 0.00005 -1.04743 D13 3.14124 0.00000 0.00000 0.00015 0.00015 3.14139 D14 -1.04754 0.00000 0.00000 0.00004 0.00004 -1.04750 D15 1.04687 0.00000 0.00000 0.00010 0.00010 1.04697 D16 -1.04753 0.00000 0.00000 0.00010 0.00010 -1.04742 D17 1.04687 0.00000 0.00000 0.00000 0.00000 1.04687 D18 3.14128 0.00000 0.00000 0.00005 0.00005 3.14133 D19 3.14131 0.00000 0.00000 -0.00004 -0.00004 3.14127 D20 1.04690 0.00000 0.00000 0.00006 0.00006 1.04696 D21 -1.04742 0.00000 0.00000 -0.00006 -0.00006 -1.04747 D22 -1.04747 0.00000 0.00000 -0.00004 -0.00004 -1.04752 D23 3.14131 0.00000 0.00000 0.00006 0.00006 3.14137 D24 1.04699 0.00000 0.00000 -0.00006 -0.00006 1.04693 D25 1.04691 0.00000 0.00000 -0.00002 -0.00002 1.04689 D26 -1.04749 0.00001 0.00000 0.00008 0.00008 -1.04741 D27 3.14138 0.00000 0.00000 -0.00004 -0.00004 3.14134 D28 1.04698 0.00000 0.00000 -0.00005 -0.00005 1.04694 D29 3.14135 0.00000 0.00000 -0.00003 -0.00003 3.14133 D30 -1.04747 0.00000 0.00000 0.00000 0.00000 -1.04746 D31 3.14143 0.00000 0.00000 -0.00006 -0.00006 3.14137 D32 -1.04738 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D33 1.04698 0.00000 0.00000 -0.00002 -0.00002 1.04696 D34 -1.04740 0.00000 0.00000 -0.00003 -0.00003 -1.04743 D35 1.04697 0.00000 0.00000 -0.00001 -0.00001 1.04696 D36 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.852613D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -DE/DX = -0.0001 ! ! 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) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0036 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9363 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0039 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9347 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9333 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0038 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0039 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9329 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0037 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9325 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9386 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0031 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0047 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9361 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0047 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9356 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9313 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0062 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0041 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9354 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0036 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9339 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9323 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4718 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4714 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4726 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4707 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4662 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4745 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9075 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9076 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0974 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0916 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9085 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9035 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9077 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0922 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9027 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9825 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9828 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0165 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.98 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0196 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.981 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0189 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9814 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.982 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9836 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.983 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0126 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0158 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9837 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9881 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9837 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0169 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9876 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9878 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9863 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0153 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9907 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0107 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9876 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0115 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.987 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110640 1.385221 -0.384584 2 1 0 -1.680430 1.664507 0.505772 3 1 0 -0.528428 2.247826 -0.719768 4 1 0 -1.806750 1.096060 -1.176549 5 6 0 0.937910 -0.455248 -1.487693 6 1 0 1.530328 0.397427 -1.830278 7 1 0 1.609479 -1.288648 -1.264428 8 1 0 0.251367 -0.754771 -2.284157 9 6 0 -0.979553 -1.424616 0.557835 10 1 0 -0.318169 -2.263354 0.791247 11 1 0 -1.547257 -1.158890 1.453667 12 1 0 -1.676246 -1.728576 -0.228051 13 6 0 1.152315 0.494641 1.314420 14 1 0 0.595493 0.770642 2.213956 15 1 0 1.824621 -0.334159 1.552097 16 1 0 1.746217 1.351957 0.986266 17 15 0 -0.000028 0.000000 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093341 0.000000 3 H 1.093346 1.780258 0.000000 4 H 1.093340 1.780251 1.780259 0.000000 5 C 2.966603 3.914456 3.169616 3.168048 0.000000 6 H 3.168672 4.167924 2.982564 3.471533 1.093334 7 H 3.914428 4.762167 4.168207 4.167154 1.093347 8 H 3.169070 4.167547 3.474332 2.981311 1.093348 9 C 2.966567 3.168063 3.914411 3.169566 2.966568 10 H 3.914421 4.167174 4.762155 4.168184 3.168683 11 H 3.168959 2.981243 4.167439 3.474215 3.914430 12 H 3.168619 3.471531 4.167859 2.982490 3.168892 13 C 2.966600 3.169691 3.168040 3.914422 2.966496 14 H 3.168755 2.982736 3.471600 4.167996 3.914366 15 H 3.914429 4.168314 4.167116 4.762131 3.168792 16 H 3.168906 3.474258 2.981131 4.167352 3.168568 17 P 1.816651 2.418701 2.418683 2.418660 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.780255 1.780264 0.000000 9 C 3.914387 3.168946 3.168718 0.000000 10 H 4.167624 2.981892 3.472507 1.093340 0.000000 11 H 4.762137 4.167716 4.167696 1.093349 1.780252 12 H 4.167630 3.473270 2.981872 1.093339 1.780261 13 C 3.168828 3.168529 3.914396 2.966619 3.169001 14 H 4.167617 4.167493 4.762177 3.169016 3.473329 15 H 3.473080 2.981635 4.167600 3.168761 2.981985 16 H 2.981720 3.472336 4.167559 3.914426 4.167757 17 P 2.418666 2.418670 2.418752 1.816632 2.418681 11 12 13 14 15 11 H 0.000000 12 H 1.780268 0.000000 13 C 3.168792 3.914418 0.000000 14 H 2.982031 4.167768 1.093340 0.000000 15 H 3.472669 4.167661 1.093341 1.780280 0.000000 16 H 4.167708 4.762090 1.093341 1.780257 1.780253 17 P 2.418682 2.418615 1.816646 2.418683 2.418664 16 17 16 H 0.000000 17 P 2.418643 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 -1.110681 -1.385013 0.385215 2 1 0 -1.680523 -1.664648 -0.504997 3 1 0 -0.528490 -2.247502 0.720735 4 1 0 -1.806742 -1.095490 1.177091 5 6 0 0.937997 0.455832 1.487459 6 1 0 1.530395 -0.396724 1.830375 7 1 0 1.609591 1.289110 1.263814 8 1 0 0.251503 0.755718 2.283829 9 6 0 -0.979518 1.424424 -0.558387 10 1 0 -0.318110 2.263036 -0.792181 11 1 0 -1.547275 1.158346 -1.454082 12 1 0 -1.676163 1.728742 0.227403 13 6 0 1.152234 -0.495240 -1.314265 14 1 0 0.595359 -0.771595 -2.213660 15 1 0 1.824564 0.333431 -1.552320 16 1 0 1.746115 -1.352444 -0.985779 17 15 0 -0.000028 0.000000 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081338 3.3080418 3.3079436 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| YH1817|16-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||yh17_p_opt||1,1|C,-1.11064,1.385221,-0.384584|H,-1.6 8043,1.664507,0.505772|H,-0.528428,2.247826,-0.719768|H,-1.80675,1.096 06,-1.176549|C,0.93791,-0.455248,-1.487693|H,1.530328,0.397427,-1.8302 78|H,1.609479,-1.288648,-1.264428|H,0.251367,-0.754771,-2.284157|C,-0. 979553,-1.424616,0.557835|H,-0.318169,-2.263354,0.791247|H,-1.547257,- 1.15889,1.453667|H,-1.676246,-1.728576,-0.228051|C,1.152315,0.494641,1 .31442|H,0.595493,0.770642,2.213956|H,1.824621,-0.334159,1.552097|H,1. 746217,1.351957,0.986266|P,-0.000028,0.,0.000024||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.8270101|RMSD=5.791e-009|RMSF=2.188e-005|Dipole= -0.0000428,0.0000079,0.0000197|Quadrupole=0.0002274,0.0000879,-0.00031 53,-0.0000601,-0.0000147,-0.0000524|PG=C01 [X(C4H12P1)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:00:06 2019.