Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7904. 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 09-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=3,28=1,40=1/1,7; 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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------- Sarin Attempt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.48504 -1.05074 -0.74287 P -1.98984 -1.05074 -0.74287 F -2.53317 -0.32926 0.61403 C -2.5965 -2.7656 -0.80275 H -3.6665 -2.76567 -0.80071 H -2.2415 -3.23858 -1.69447 H -2.23817 -3.30074 0.05172 O -2.55984 -0.1964 -2.11009 C -1.88038 -0.65978 -3.27993 H -1.95375 -1.72577 -3.33629 C -2.52591 -0.03398 -4.53024 H -2.45383 1.03206 -4.47319 H -2.01658 -0.37958 -5.40548 H -3.55584 -0.31963 -4.58076 C -0.39753 -0.25036 -3.20833 H -0.28499 0.56383 -2.52327 H 0.1863 -1.08197 -2.87295 H -0.06359 0.05151 -4.17904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 estimate D2E/DX2 ! ! R2 R(2,3) 1.63 estimate D2E/DX2 ! ! R3 R(2,4) 1.82 estimate D2E/DX2 ! ! R4 R(2,8) 1.71 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.43 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(9,15) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! R16 R(15,17) 1.07 estimate D2E/DX2 ! ! R17 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,2,8) 109.4713 estimate D2E/DX2 ! ! A6 A(4,2,8) 109.4712 estimate D2E/DX2 ! ! A7 A(2,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(2,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,8,9) 109.5 estimate D2E/DX2 ! ! A14 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A15 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A16 A(8,9,15) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,15) 109.4712 estimate D2E/DX2 ! ! A19 A(11,9,15) 109.4713 estimate D2E/DX2 ! ! A20 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A21 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(9,11,14) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A24 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A26 A(9,15,16) 109.4712 estimate D2E/DX2 ! ! A27 A(9,15,17) 109.4712 estimate D2E/DX2 ! ! A28 A(9,15,18) 109.4712 estimate D2E/DX2 ! ! A29 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A31 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(1,2,4,5) 179.8841 estimate D2E/DX2 ! ! D2 D(1,2,4,6) -60.1159 estimate D2E/DX2 ! ! D3 D(1,2,4,7) 59.8841 estimate D2E/DX2 ! ! D4 D(3,2,4,5) 59.8841 estimate D2E/DX2 ! ! D5 D(3,2,4,6) 179.8842 estimate D2E/DX2 ! ! D6 D(3,2,4,7) -60.1158 estimate D2E/DX2 ! ! D7 D(8,2,4,5) -60.1159 estimate D2E/DX2 ! ! D8 D(8,2,4,6) 59.8841 estimate D2E/DX2 ! ! D9 D(8,2,4,7) 179.8841 estimate D2E/DX2 ! ! D10 D(1,2,8,9) 48.7129 estimate D2E/DX2 ! ! D11 D(3,2,8,9) 168.7129 estimate D2E/DX2 ! ! D12 D(4,2,8,9) -71.2871 estimate D2E/DX2 ! ! D13 D(2,8,9,10) 52.2545 estimate D2E/DX2 ! ! D14 D(2,8,9,11) 172.2545 estimate D2E/DX2 ! ! D15 D(2,8,9,15) -67.7455 estimate D2E/DX2 ! ! D16 D(8,9,11,12) 59.9169 estimate D2E/DX2 ! ! D17 D(8,9,11,13) 179.9169 estimate D2E/DX2 ! ! D18 D(8,9,11,14) -60.0831 estimate D2E/DX2 ! ! D19 D(10,9,11,12) 179.9169 estimate D2E/DX2 ! ! D20 D(10,9,11,13) -60.0831 estimate D2E/DX2 ! ! D21 D(10,9,11,14) 59.9169 estimate D2E/DX2 ! ! D22 D(15,9,11,12) -60.0831 estimate D2E/DX2 ! ! D23 D(15,9,11,13) 59.9169 estimate D2E/DX2 ! ! D24 D(15,9,11,14) 179.9169 estimate D2E/DX2 ! ! D25 D(8,9,15,16) -20.7048 estimate D2E/DX2 ! ! D26 D(8,9,15,17) 99.2952 estimate D2E/DX2 ! ! D27 D(8,9,15,18) -140.7048 estimate D2E/DX2 ! ! D28 D(10,9,15,16) -140.7048 estimate D2E/DX2 ! ! D29 D(10,9,15,17) -20.7048 estimate D2E/DX2 ! ! D30 D(10,9,15,18) 99.2952 estimate D2E/DX2 ! ! D31 D(11,9,15,16) 99.2952 estimate D2E/DX2 ! ! D32 D(11,9,15,17) -140.7048 estimate D2E/DX2 ! ! D33 D(11,9,15,18) -20.7048 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.485037 -1.050736 -0.742868 2 15 0 -1.989837 -1.050736 -0.742868 3 9 0 -2.533170 -0.329262 0.614028 4 6 0 -2.596504 -2.765603 -0.802752 5 1 0 -3.666502 -2.765674 -0.800713 6 1 0 -2.241504 -3.238584 -1.694472 7 1 0 -2.238172 -3.300741 0.051722 8 8 0 -2.559836 -0.196398 -2.110094 9 6 0 -1.880379 -0.659778 -3.279930 10 1 0 -1.953751 -1.725771 -3.336286 11 6 0 -2.525909 -0.033983 -4.530239 12 1 0 -2.453826 1.032061 -4.473191 13 1 0 -2.016580 -0.379576 -5.405482 14 1 0 -3.555838 -0.319628 -4.580765 15 6 0 -0.397525 -0.250365 -3.208334 16 1 0 -0.284989 0.563833 -2.523267 17 1 0 0.186298 -1.081972 -2.872955 18 1 0 -0.063591 0.051507 -4.179036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.504800 0.000000 3 F 2.560574 1.630000 0.000000 4 C 2.720781 1.820000 2.819048 0.000000 5 H 3.614703 2.399076 3.036781 1.070000 0.000000 6 H 2.962669 2.399076 3.725371 1.070000 1.747303 7 H 2.960976 2.399076 3.038569 1.070000 1.747303 8 O 2.627545 1.710000 2.727490 2.882932 3.088748 9 C 2.921732 2.569342 3.962106 3.329226 3.711004 10 H 3.055915 2.680074 4.229769 2.813037 3.231725 11 C 4.420761 3.957947 5.152739 4.621784 4.761560 12 H 4.704199 4.297516 5.266811 5.283439 5.420376 13 H 4.953388 4.710747 6.041845 5.216757 5.442389 14 H 4.969285 4.209077 5.294508 4.601792 4.503796 15 C 2.593603 3.042133 4.379230 4.116886 4.775942 16 H 2.411778 2.946720 3.961635 4.403227 5.048508 17 H 2.233593 3.045293 4.485658 3.855430 4.687548 18 H 3.633154 4.090551 5.405299 5.074548 5.685995 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 O 3.086903 3.796559 0.000000 9 C 3.048660 4.266451 1.430000 0.000000 10 H 2.250991 3.747002 2.051796 1.070000 0.000000 11 C 4.288581 5.634613 2.425826 1.540000 2.148263 12 H 5.099487 6.268534 2.665442 2.148263 3.024610 13 H 4.690001 6.193818 3.344886 2.148263 2.469364 14 H 4.310274 5.664204 2.666724 2.148263 2.468328 15 C 3.823805 4.829155 2.425826 1.540000 2.148263 16 H 4.355826 5.037899 2.433843 2.148263 2.947550 17 H 3.454565 4.399401 2.984536 2.148263 2.282316 18 H 4.662730 5.819423 3.251648 2.148263 2.727938 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 C 2.514810 2.733652 2.732305 3.444314 0.000000 16 H 3.067090 2.953861 3.492219 3.963868 1.070000 17 H 3.346780 3.741677 3.429245 4.183463 1.070000 18 H 2.488706 2.600237 2.346096 3.534814 1.070000 16 17 18 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -0.889259 1.428721 0.431225 2 15 0 -1.027018 0.018320 -0.074952 3 9 0 -2.174093 -0.034149 -1.231830 4 6 0 -1.501361 -1.075994 1.299775 5 1 0 -1.601285 -2.078530 0.939445 6 1 0 -0.747399 -1.043102 2.058299 7 1 0 -2.434270 -0.749712 1.709798 8 8 0 0.465485 -0.501188 -0.728135 9 6 0 1.517784 -0.210513 0.195486 10 1 0 1.269025 -0.609455 1.156664 11 6 0 2.828114 -0.848778 -0.301760 12 1 0 3.076107 -0.450906 -1.263580 13 1 0 3.615812 -0.630058 0.388598 14 1 0 2.702847 -1.908838 -0.375786 15 6 0 1.698724 1.314964 0.304020 16 1 0 1.279916 1.786212 -0.560518 17 1 0 1.200574 1.671702 1.181223 18 1 0 2.741401 1.546888 0.366765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8799049 1.1238305 1.0652436 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.9017314558 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 3.77D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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=118699264. 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) = -750.155468841 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -77.24643 -24.73231 -19.18521 -19.10276 -10.25102 Alpha occ. eigenvalues -- -10.22107 -10.17907 -10.15354 -6.69265 -4.85783 Alpha occ. eigenvalues -- -4.85570 -4.85304 -1.21951 -1.04984 -0.95464 Alpha occ. eigenvalues -- -0.78435 -0.76369 -0.69113 -0.62626 -0.58377 Alpha occ. eigenvalues -- -0.53422 -0.48724 -0.47256 -0.45954 -0.45906 Alpha occ. eigenvalues -- -0.44933 -0.44627 -0.43140 -0.39976 -0.39898 Alpha occ. eigenvalues -- -0.38026 -0.37348 -0.35054 -0.33450 -0.29958 Alpha occ. eigenvalues -- -0.28659 -0.27141 Alpha virt. eigenvalues -- 0.00461 0.06672 0.07600 0.10255 0.11299 Alpha virt. eigenvalues -- 0.13262 0.13821 0.14505 0.14869 0.16695 Alpha virt. eigenvalues -- 0.17452 0.18295 0.19099 0.22229 0.23714 Alpha virt. eigenvalues -- 0.24967 0.26406 0.31046 0.34217 0.38946 Alpha virt. eigenvalues -- 0.42184 0.48509 0.51424 0.51760 0.54347 Alpha virt. eigenvalues -- 0.55730 0.56519 0.59378 0.65543 0.65965 Alpha virt. eigenvalues -- 0.68196 0.69732 0.72105 0.73950 0.75175 Alpha virt. eigenvalues -- 0.82173 0.83313 0.84624 0.86038 0.86631 Alpha virt. eigenvalues -- 0.87891 0.88856 0.89495 0.90656 0.94108 Alpha virt. eigenvalues -- 0.95408 0.98360 0.98972 1.01987 1.03643 Alpha virt. eigenvalues -- 1.08166 1.09300 1.14316 1.15799 1.17273 Alpha virt. eigenvalues -- 1.24905 1.26408 1.28116 1.31735 1.34750 Alpha virt. eigenvalues -- 1.38490 1.40769 1.42566 1.48534 1.55230 Alpha virt. eigenvalues -- 1.56639 1.64005 1.66265 1.68745 1.76031 Alpha virt. eigenvalues -- 1.77028 1.80411 1.81693 1.81863 1.83094 Alpha virt. eigenvalues -- 1.88055 1.88247 1.89449 1.92404 1.92778 Alpha virt. eigenvalues -- 1.99311 2.00503 2.02733 2.04130 2.04205 Alpha virt. eigenvalues -- 2.06747 2.07519 2.07953 2.09202 2.09954 Alpha virt. eigenvalues -- 2.13546 2.14905 2.18268 2.19301 2.21863 Alpha virt. eigenvalues -- 2.27987 2.31086 2.33734 2.34824 2.36987 Alpha virt. eigenvalues -- 2.37530 2.42449 2.51390 2.55999 2.61925 Alpha virt. eigenvalues -- 2.62292 2.68139 2.69992 2.72362 2.75939 Alpha virt. eigenvalues -- 2.77995 2.83040 2.83751 2.85668 2.86721 Alpha virt. eigenvalues -- 2.92147 2.94215 2.97822 3.04325 3.21356 Alpha virt. eigenvalues -- 3.25583 3.31288 3.37641 3.42626 3.43482 Alpha virt. eigenvalues -- 3.48113 3.50907 3.52246 3.52828 3.55541 Alpha virt. eigenvalues -- 3.85671 4.04144 4.30178 4.39428 4.42596 Alpha virt. eigenvalues -- 4.53221 4.70063 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.24643 -24.73231 -19.18521 -19.10276 -10.25102 1 1 O 1S 0.00001 0.00002 -0.00004 0.99272 0.00007 2 2S -0.00004 0.00008 -0.00015 0.02557 0.00029 3 2PX 0.00001 0.00003 -0.00004 -0.00017 0.00002 4 2PY 0.00016 -0.00005 0.00000 -0.00080 -0.00001 5 2PZ 0.00007 0.00001 0.00001 -0.00031 0.00003 6 3S 0.00046 -0.00030 0.00085 0.01280 -0.00152 7 3PX -0.00002 -0.00022 0.00020 0.00029 -0.00023 8 3PY -0.00033 0.00006 -0.00027 -0.00055 0.00030 9 3PZ -0.00018 -0.00016 -0.00015 -0.00001 -0.00015 10 4XX 0.00006 0.00007 -0.00013 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3PZ 0.35204 59 4XX -0.00818 60 4YY -0.00857 61 4ZZ -0.00828 62 4XY 0.00231 63 4XZ 0.00668 64 4YZ 0.00517 65 5 H 1S 0.53054 66 2S 0.30358 67 3PX 0.00252 68 3PY 0.00742 69 3PZ 0.00335 70 6 H 1S 0.52710 71 2S 0.28859 72 3PX 0.00518 73 3PY 0.00275 74 3PZ 0.00549 75 7 H 1S 0.52512 76 2S 0.28400 77 3PX 0.00664 78 3PY 0.00323 79 3PZ 0.00346 80 8 O 1S 1.99243 81 2S 0.90026 82 2PX 0.81837 83 2PY 1.09493 84 2PZ 0.97790 85 3S 1.00991 86 3PX 0.45429 87 3PY 0.70180 88 3PZ 0.60161 89 4XX 0.01617 90 4YY -0.01353 91 4ZZ -0.00483 92 4XY 0.00412 93 4XZ 0.00761 94 4YZ 0.00399 95 9 C 1S 1.99239 96 2S 0.69695 97 2PX 0.61862 98 2PY 0.73684 99 2PZ 0.66550 100 3S 0.49960 101 3PX 0.19109 102 3PY 0.23645 103 3PZ 0.19231 104 4XX 0.00046 105 4YY -0.00337 106 4ZZ -0.00286 107 4XY 0.01235 108 4XZ 0.01688 109 4YZ 0.01083 110 10 H 1S 0.55672 111 2S 0.34280 112 3PX 0.00214 113 3PY 0.00324 114 3PZ 0.00663 115 11 C 1S 1.99199 116 2S 0.68973 117 2PX 0.69253 118 2PY 0.72633 119 2PZ 0.72641 120 3S 0.59970 121 3PX 0.27064 122 3PY 0.31790 123 3PZ 0.32144 124 4XX -0.00803 125 4YY -0.00695 126 4ZZ -0.00901 127 4XY 0.00412 128 4XZ 0.00805 129 4YZ 0.00343 130 12 H 1S 0.53641 131 2S 0.32280 132 3PX 0.00268 133 3PY 0.00315 134 3PZ 0.00665 135 13 H 1S 0.53821 136 2S 0.33331 137 3PX 0.00529 138 3PY 0.00273 139 3PZ 0.00454 140 14 H 1S 0.53960 141 2S 0.33808 142 3PX 0.00249 143 3PY 0.00745 144 3PZ 0.00254 145 15 C 1S 1.99207 146 2S 0.68889 147 2PX 0.73400 148 2PY 0.67654 149 2PZ 0.73929 150 3S 0.59352 151 3PX 0.28949 152 3PY 0.23882 153 3PZ 0.35647 154 4XX -0.00839 155 4YY -0.00637 156 4ZZ -0.00843 157 4XY 0.00370 158 4XZ 0.00474 159 4YZ 0.00587 160 16 H 1S 0.53403 161 2S 0.31530 162 3PX 0.00376 163 3PY 0.00327 164 3PZ 0.00566 165 17 H 1S 0.53577 166 2S 0.31863 167 3PX 0.00451 168 3PY 0.00302 169 3PZ 0.00555 170 18 H 1S 0.54407 171 2S 0.36115 172 3PX 0.00723 173 3PY 0.00276 174 3PZ 0.00269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.152274 0.538327 -0.023409 -0.041444 0.001545 -0.001729 2 P 0.538327 12.577554 0.276418 0.257852 -0.010589 -0.018562 3 F -0.023409 0.276418 9.082268 -0.022445 -0.000213 0.000461 4 C -0.041444 0.257852 -0.022445 5.250238 0.354063 0.386600 5 H 0.001545 -0.010589 -0.000213 0.354063 0.552242 -0.025631 6 H -0.001729 -0.018562 0.000461 0.386600 -0.025631 0.505679 7 H -0.001273 -0.018963 -0.000787 0.385687 -0.024268 -0.020303 8 O -0.029167 0.236301 -0.010844 -0.026486 0.000024 -0.001606 9 C -0.001265 -0.002916 0.000191 -0.004709 -0.000017 -0.000988 10 H -0.002067 -0.013218 -0.000042 0.003715 0.000250 0.005265 11 C 0.000248 0.000979 -0.000003 -0.000121 0.000010 -0.000006 12 H -0.000010 0.000057 0.000000 -0.000001 0.000001 0.000002 13 H 0.000005 0.000133 0.000000 0.000006 0.000000 0.000000 14 H 0.000003 0.000653 0.000000 -0.000002 -0.000007 -0.000006 15 C -0.016680 -0.008817 -0.000065 -0.000941 -0.000010 -0.000125 16 H 0.000048 -0.002176 -0.000164 0.000086 -0.000002 0.000015 17 H 0.003934 -0.000169 0.000008 0.000079 0.000011 0.000024 18 H 0.001633 0.001242 0.000000 0.000005 0.000000 0.000009 7 8 9 10 11 12 1 O -0.001273 -0.029167 -0.001265 -0.002067 0.000248 -0.000010 2 P -0.018963 0.236301 -0.002916 -0.013218 0.000979 0.000057 3 F -0.000787 -0.010844 0.000191 -0.000042 -0.000003 0.000000 4 C 0.385687 -0.026486 -0.004709 0.003715 -0.000121 -0.000001 5 H -0.024268 0.000024 -0.000017 0.000250 0.000010 0.000001 6 H -0.020303 -0.001606 -0.000988 0.005265 -0.000006 0.000002 7 H 0.501576 0.000792 0.000191 -0.000193 -0.000001 0.000000 8 O 0.000792 8.326032 0.202374 -0.044184 -0.041688 0.000210 9 C 0.000191 0.202374 4.713816 0.384083 0.391710 -0.032058 10 H -0.000193 -0.044184 0.384083 0.687689 -0.048141 0.006219 11 C -0.000001 -0.041688 0.391710 -0.048141 4.946509 0.387317 12 H 0.000000 0.000210 -0.032058 0.006219 0.387317 0.572975 13 H 0.000000 0.002912 -0.025849 -0.000704 0.376060 -0.028197 14 H 0.000000 0.001790 -0.029898 -0.005130 0.373881 -0.030659 15 C 0.000012 -0.055667 0.363714 -0.064331 -0.054582 -0.007395 16 H 0.000002 -0.001403 -0.029831 0.005670 -0.001523 0.001951 17 H -0.000026 0.002357 -0.023930 -0.007354 0.004594 0.000063 18 H 0.000000 0.003294 -0.040564 0.003993 -0.006981 0.001220 13 14 15 16 17 18 1 O 0.000005 0.000003 -0.016680 0.000048 0.003934 0.001633 2 P 0.000133 0.000653 -0.008817 -0.002176 -0.000169 0.001242 3 F 0.000000 0.000000 -0.000065 -0.000164 0.000008 0.000000 4 C 0.000006 -0.000002 -0.000941 0.000086 0.000079 0.000005 5 H 0.000000 -0.000007 -0.000010 -0.000002 0.000011 0.000000 6 H 0.000000 -0.000006 -0.000125 0.000015 0.000024 0.000009 7 H 0.000000 0.000000 0.000012 0.000002 -0.000026 0.000000 8 O 0.002912 0.001790 -0.055667 -0.001403 0.002357 0.003294 9 C -0.025849 -0.029898 0.363714 -0.029831 -0.023930 -0.040564 10 H -0.000704 -0.005130 -0.064331 0.005670 -0.007354 0.003993 11 C 0.376060 0.373881 -0.054582 -0.001523 0.004594 -0.006981 12 H -0.028197 -0.030659 -0.007395 0.001951 0.000063 0.001220 13 H 0.590657 -0.029003 -0.003811 0.000090 -0.000014 0.001797 14 H -0.029003 0.602342 0.006201 -0.000233 -0.000276 0.000491 15 C -0.003811 0.006201 5.007669 0.390900 0.383486 0.360654 16 H 0.000090 -0.000233 0.390900 0.549693 -0.023435 -0.027668 17 H -0.000014 -0.000276 0.383486 -0.023435 0.560145 -0.032008 18 H 0.001797 0.000491 0.360654 -0.027668 -0.032008 0.650777 Mulliken charges: 1 1 O -0.580976 2 P 1.185897 3 F -0.301373 4 C -0.542182 5 H 0.152592 6 H 0.170901 7 H 0.177553 8 O -0.565041 9 C 0.135946 10 H 0.088482 11 C -0.328262 12 H 0.128305 13 H 0.115918 14 H 0.109854 15 C -0.300211 16 H 0.137979 17 H 0.132513 18 H 0.082106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.580976 2 P 1.185897 3 F -0.301373 4 C -0.041136 8 O -0.565041 9 C 0.224427 11 C 0.025815 15 C 0.052387 Electronic spatial extent (au): = 1241.1061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8024 Y= -3.3920 Z= 1.9052 Tot= 3.9723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4752 YY= -58.2592 ZZ= -54.0542 XY= 4.2713 XZ= -1.8438 YZ= -3.5722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1210 YY= -3.6630 ZZ= 0.5420 XY= 4.2713 XZ= -1.8438 YZ= -3.5722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3664 YYY= -8.3416 ZZZ= -4.1715 XYY= -4.5638 XXY= -5.5175 XXZ= 3.7454 XZZ= -6.9598 YZZ= -0.5759 YYZ= -4.5421 XYZ= 2.2433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.3497 YYYY= -328.4260 ZZZZ= -225.5647 XXXY= 1.3870 XXXZ= 0.2971 YYYX= 6.1135 YYYZ= -1.8698 ZZZX= 10.4429 ZZZY= -2.3829 XXYY= -223.1028 XXZZ= -199.2957 YYZZ= -93.1163 XXYZ= -4.1533 YYXZ= 6.9703 ZZXY= 1.7309 N-N= 5.269017314558D+02 E-N=-2.823532869646D+03 KE= 7.453686336629D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.246434 106.046286 2 O -24.732313 37.080565 3 O -19.185211 29.027206 4 O -19.102764 29.028052 5 O -10.251023 15.890505 6 O -10.221074 15.880036 7 O -10.179074 15.880840 8 O -10.153544 15.880575 9 O -6.692648 15.699638 10 O -4.857830 14.710777 11 O -4.855704 14.715481 12 O -4.853037 14.717206 13 O -1.219507 3.726021 14 O -1.049843 2.528217 15 O -0.954636 2.821181 16 O -0.784352 1.541440 17 O -0.763685 1.486304 18 O -0.691133 1.375895 19 O -0.626265 2.130881 20 O -0.583769 1.929914 21 O -0.534222 2.033679 22 O -0.487239 2.168453 23 O -0.472558 1.915616 24 O -0.459537 1.426565 25 O -0.459058 1.513017 26 O -0.449334 1.894851 27 O -0.446271 1.365183 28 O -0.431395 2.247302 29 O -0.399756 1.574440 30 O -0.398983 1.172777 31 O -0.380264 1.628084 32 O -0.373482 1.769628 33 O -0.350537 1.802645 34 O -0.334505 1.640920 35 O -0.299583 2.009516 36 O -0.286587 2.219313 37 O -0.271412 2.205310 38 V 0.004606 2.829846 39 V 0.066720 2.034621 40 V 0.076004 1.200311 41 V 0.102554 1.686114 42 V 0.112995 1.062937 43 V 0.132623 1.335548 44 V 0.138213 1.728562 45 V 0.145055 1.512196 46 V 0.148693 1.431173 47 V 0.166946 1.044690 48 V 0.174516 1.146599 49 V 0.182952 1.109681 50 V 0.190994 1.269238 51 V 0.222289 1.608795 52 V 0.237144 1.667901 53 V 0.249671 1.398878 54 V 0.264057 1.616121 55 V 0.310464 1.999875 56 V 0.342174 1.798017 57 V 0.389461 2.279939 58 V 0.421837 2.033560 59 V 0.485092 2.044179 60 V 0.514241 1.794857 61 V 0.517599 1.982061 62 V 0.543475 1.892428 63 V 0.557303 1.934078 64 V 0.565190 1.910678 65 V 0.593785 2.609382 66 V 0.655427 2.154471 67 V 0.659647 2.032840 68 V 0.681961 2.373225 69 V 0.697316 2.143555 70 V 0.721045 2.193050 71 V 0.739501 2.064725 72 V 0.751748 2.337666 73 V 0.821731 2.527462 74 V 0.833126 2.564372 75 V 0.846238 2.581079 76 V 0.860375 2.516179 77 V 0.866307 2.569685 78 V 0.878907 2.508221 79 V 0.888559 2.475251 80 V 0.894953 2.512994 81 V 0.906561 2.433287 82 V 0.941079 2.573371 83 V 0.954081 2.746906 84 V 0.983597 2.639826 85 V 0.989720 2.689876 86 V 1.019871 2.884782 87 V 1.036425 2.913516 88 V 1.081664 2.812493 89 V 1.092995 3.086226 90 V 1.143159 3.915722 91 V 1.157987 2.656392 92 V 1.172728 3.376114 93 V 1.249046 3.291185 94 V 1.264081 3.751835 95 V 1.281158 2.559545 96 V 1.317351 3.683357 97 V 1.347497 2.903771 98 V 1.384900 2.931064 99 V 1.407692 2.727857 100 V 1.425659 3.316580 101 V 1.485339 2.870263 102 V 1.552304 2.886588 103 V 1.566389 2.651247 104 V 1.640047 2.780831 105 V 1.662649 2.719256 106 V 1.687446 2.788192 107 V 1.760308 2.966437 108 V 1.770279 3.095837 109 V 1.804107 2.889817 110 V 1.816930 2.861400 111 V 1.818635 3.063702 112 V 1.830945 2.887954 113 V 1.880554 3.140836 114 V 1.882472 3.109167 115 V 1.894492 3.107907 116 V 1.924044 3.494114 117 V 1.927777 3.146186 118 V 1.993106 3.185107 119 V 2.005027 2.951033 120 V 2.027327 3.389945 121 V 2.041304 3.435534 122 V 2.042047 3.065022 123 V 2.067470 3.227386 124 V 2.075192 3.198074 125 V 2.079526 3.046821 126 V 2.092018 3.216843 127 V 2.099544 3.314749 128 V 2.135462 3.298463 129 V 2.149049 3.302974 130 V 2.182677 3.358976 131 V 2.193012 3.288359 132 V 2.218627 3.439716 133 V 2.279867 3.557754 134 V 2.310864 3.552819 135 V 2.337342 3.420005 136 V 2.348238 3.460668 137 V 2.369867 3.479149 138 V 2.375299 3.547624 139 V 2.424494 4.260802 140 V 2.513899 3.632808 141 V 2.559986 3.769663 142 V 2.619248 3.627309 143 V 2.622917 3.687839 144 V 2.681394 3.765722 145 V 2.699917 5.094919 146 V 2.723617 3.816470 147 V 2.759386 3.925349 148 V 2.779949 4.095635 149 V 2.830400 3.876661 150 V 2.837510 3.952512 151 V 2.856678 4.202169 152 V 2.867214 4.763302 153 V 2.921467 3.983291 154 V 2.942145 4.048741 155 V 2.978221 4.062010 156 V 3.043249 4.290131 157 V 3.213558 5.113027 158 V 3.255833 4.993419 159 V 3.312876 5.095874 160 V 3.376412 5.119229 161 V 3.426260 5.228689 162 V 3.434822 5.217012 163 V 3.481134 5.211990 164 V 3.509071 5.593981 165 V 3.522459 8.858825 166 V 3.528281 5.380027 167 V 3.555410 6.215749 168 V 3.856706 10.475365 169 V 4.041443 10.788582 170 V 4.301780 11.127635 171 V 4.394285 10.893300 172 V 4.425961 10.330445 173 V 4.532206 10.274376 174 V 4.700626 10.490543 Total kinetic energy from orbitals= 7.453686336630D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Sarin Attempt Storage needed: 91992 in NPA, 121969 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -18.89296 2 O 1 S Val( 2S) 1.83649 -0.95320 3 O 1 S Ryd( 3S) 0.00111 2.05816 4 O 1 S Ryd( 4S) 0.00001 3.92825 5 O 1 px Val( 2p) 1.77388 -0.24729 6 O 1 px Ryd( 3p) 0.00065 1.22957 7 O 1 py Val( 2p) 1.67710 -0.31954 8 O 1 py Ryd( 3p) 0.00041 1.05174 9 O 1 pz Val( 2p) 1.76240 -0.25784 10 O 1 pz Ryd( 3p) 0.00072 1.09981 11 O 1 dxy Ryd( 3d) 0.00446 1.97482 12 O 1 dxz Ryd( 3d) 0.00049 1.87171 13 O 1 dyz Ryd( 3d) 0.00531 2.06427 14 O 1 dx2y2 Ryd( 3d) 0.00531 2.14419 15 O 1 dz2 Ryd( 3d) 0.00250 1.95645 16 P 2 S Cor( 1S) 2.00000 -76.15886 17 P 2 S Cor( 2S) 1.99897 -7.65531 18 P 2 S Val( 3S) 0.90210 -0.35014 19 P 2 S Ryd( 4S) 0.00325 0.70339 20 P 2 S Ryd( 5S) 0.00016 3.31317 21 P 2 px Cor( 2p) 1.99988 -4.84943 22 P 2 px Val( 3p) 0.51796 -0.04718 23 P 2 px Ryd( 4p) 0.00773 0.41235 24 P 2 py Cor( 2p) 1.99987 -4.84308 25 P 2 py Val( 3p) 0.54236 -0.01992 26 P 2 py Ryd( 4p) 0.01261 0.40178 27 P 2 pz Cor( 2p) 1.99982 -4.84874 28 P 2 pz Val( 3p) 0.54744 -0.05173 29 P 2 pz Ryd( 4p) 0.00994 0.37410 30 P 2 dxy Ryd( 3d) 0.02210 0.81490 31 P 2 dxz Ryd( 3d) 0.01593 0.88668 32 P 2 dyz Ryd( 3d) 0.02488 0.90145 33 P 2 dx2y2 Ryd( 3d) 0.01645 0.98126 34 P 2 dz2 Ryd( 3d) 0.01337 0.81631 35 F 3 S Cor( 1S) 1.99997 -24.51230 36 F 3 S Val( 2S) 1.91005 -1.32070 37 F 3 S Ryd( 3S) 0.00096 1.88008 38 F 3 S Ryd( 4S) 0.00008 4.09545 39 F 3 px Val( 2p) 1.82683 -0.45141 40 F 3 px Ryd( 3p) 0.00015 1.55477 41 F 3 py Val( 2p) 1.94135 -0.43065 42 F 3 py Ryd( 3p) 0.00010 1.37090 43 F 3 pz Val( 2p) 1.85240 -0.45183 44 F 3 pz Ryd( 3p) 0.00015 1.55288 45 F 3 dxy Ryd( 3d) 0.00087 1.87968 46 F 3 dxz Ryd( 3d) 0.00191 2.20856 47 F 3 dyz Ryd( 3d) 0.00084 1.87796 48 F 3 dx2y2 Ryd( 3d) 0.00093 1.93654 49 F 3 dz2 Ryd( 3d) 0.00148 1.93152 50 C 4 S Cor( 1S) 1.99936 -10.09886 51 C 4 S Val( 2S) 1.21950 -0.36963 52 C 4 S Ryd( 3S) 0.00158 1.18242 53 C 4 S Ryd( 4S) 0.00001 4.22623 54 C 4 px Val( 2p) 1.30381 -0.14886 55 C 4 px Ryd( 3p) 0.00168 0.61996 56 C 4 py Val( 2p) 1.28435 -0.16361 57 C 4 py Ryd( 3p) 0.00197 0.61325 58 C 4 pz Val( 2p) 1.27932 -0.18162 59 C 4 pz Ryd( 3p) 0.00274 0.60728 60 C 4 dxy Ryd( 3d) 0.00026 2.08668 61 C 4 dxz Ryd( 3d) 0.00060 2.42552 62 C 4 dyz Ryd( 3d) 0.00046 2.22690 63 C 4 dx2y2 Ryd( 3d) 0.00067 2.43246 64 C 4 dz2 Ryd( 3d) 0.00029 2.05411 65 H 5 S Val( 1S) 0.73430 0.07124 66 H 5 S Ryd( 2S) 0.00094 0.61551 67 H 5 px Ryd( 2p) 0.00008 2.30511 68 H 5 py Ryd( 2p) 0.00034 2.93961 69 H 5 pz Ryd( 2p) 0.00016 2.35194 70 H 6 S Val( 1S) 0.72111 0.07360 71 H 6 S Ryd( 2S) 0.00046 0.64991 72 H 6 px Ryd( 2p) 0.00020 2.64766 73 H 6 py Ryd( 2p) 0.00011 2.27566 74 H 6 pz Ryd( 2p) 0.00027 2.65690 75 H 7 S Val( 1S) 0.71359 0.08232 76 H 7 S Ryd( 2S) 0.00060 0.60865 77 H 7 px Ryd( 2p) 0.00028 2.85650 78 H 7 py Ryd( 2p) 0.00012 2.36491 79 H 7 pz Ryd( 2p) 0.00015 2.38230 80 O 8 S Cor( 1S) 1.99980 -18.98739 81 O 8 S Val( 2S) 1.70586 -0.94192 82 O 8 S Ryd( 3S) 0.00141 1.51161 83 O 8 S Ryd( 4S) 0.00005 3.71106 84 O 8 px Val( 2p) 1.48841 -0.34849 85 O 8 px Ryd( 3p) 0.00167 1.29499 86 O 8 py Val( 2p) 1.88620 -0.32813 87 O 8 py Ryd( 3p) 0.00159 1.08832 88 O 8 pz Val( 2p) 1.73646 -0.33772 89 O 8 pz Ryd( 3p) 0.00142 1.11938 90 O 8 dxy Ryd( 3d) 0.00038 2.08453 91 O 8 dxz Ryd( 3d) 0.00101 2.40998 92 O 8 dyz Ryd( 3d) 0.00144 1.99588 93 O 8 dx2y2 Ryd( 3d) 0.00067 2.24258 94 O 8 dz2 Ryd( 3d) 0.00174 2.00860 95 C 9 S Cor( 1S) 1.99919 -10.12714 96 C 9 S Val( 2S) 0.96120 -0.23290 97 C 9 S Ryd( 3S) 0.00212 1.36173 98 C 9 S Ryd( 4S) 0.00005 4.39274 99 C 9 px Val( 2p) 0.86812 -0.08487 100 C 9 px Ryd( 3p) 0.00317 0.75173 101 C 9 py Val( 2p) 1.06340 -0.09074 102 C 9 py Ryd( 3p) 0.00290 0.65362 103 C 9 pz Val( 2p) 0.99913 -0.07444 104 C 9 pz Ryd( 3p) 0.00473 0.77070 105 C 9 dxy Ryd( 3d) 0.00129 2.12333 106 C 9 dxz Ryd( 3d) 0.00168 2.30569 107 C 9 dyz Ryd( 3d) 0.00109 2.18515 108 C 9 dx2y2 Ryd( 3d) 0.00139 2.26658 109 C 9 dz2 Ryd( 3d) 0.00132 2.33012 110 H 10 S Val( 1S) 0.79385 0.08697 111 H 10 S Ryd( 2S) 0.00234 0.67806 112 H 10 px Ryd( 2p) 0.00011 2.45484 113 H 10 py Ryd( 2p) 0.00017 2.47476 114 H 10 pz Ryd( 2p) 0.00037 2.93859 115 C 11 S Cor( 1S) 1.99942 -10.04394 116 C 11 S Val( 2S) 1.10252 -0.25425 117 C 11 S Ryd( 3S) 0.00049 1.25602 118 C 11 S Ryd( 4S) 0.00001 4.34900 119 C 11 px Val( 2p) 1.11570 -0.07905 120 C 11 px Ryd( 3p) 0.00139 0.56525 121 C 11 py Val( 2p) 1.22446 -0.07924 122 C 11 py Ryd( 3p) 0.00186 0.65726 123 C 11 pz Val( 2p) 1.23858 -0.08012 124 C 11 pz Ryd( 3p) 0.00128 0.62964 125 C 11 dxy Ryd( 3d) 0.00034 2.18102 126 C 11 dxz Ryd( 3d) 0.00070 2.40937 127 C 11 dyz Ryd( 3d) 0.00032 2.24017 128 C 11 dx2y2 Ryd( 3d) 0.00080 2.42737 129 C 11 dz2 Ryd( 3d) 0.00057 2.38710 130 H 12 S Val( 1S) 0.75741 0.10248 131 H 12 S Ryd( 2S) 0.00134 0.64913 132 H 12 px Ryd( 2p) 0.00009 2.38136 133 H 12 py Ryd( 2p) 0.00011 2.45390 134 H 12 pz Ryd( 2p) 0.00030 2.92756 135 H 13 S Val( 1S) 0.75856 0.09262 136 H 13 S Ryd( 2S) 0.00064 0.65058 137 H 13 px Ryd( 2p) 0.00025 2.72000 138 H 13 py Ryd( 2p) 0.00009 2.38348 139 H 13 pz Ryd( 2p) 0.00019 2.63013 140 H 14 S Val( 1S) 0.76348 0.10126 141 H 14 S Ryd( 2S) 0.00132 0.63816 142 H 14 px Ryd( 2p) 0.00009 2.33861 143 H 14 py Ryd( 2p) 0.00034 3.05338 144 H 14 pz Ryd( 2p) 0.00008 2.36086 145 C 15 S Cor( 1S) 1.99942 -10.01665 146 C 15 S Val( 2S) 1.10337 -0.23352 147 C 15 S Ryd( 3S) 0.00061 1.36188 148 C 15 S Ryd( 4S) 0.00001 4.33150 149 C 15 px Val( 2p) 1.24527 -0.05955 150 C 15 px Ryd( 3p) 0.00232 0.78424 151 C 15 py Val( 2p) 1.07040 -0.06119 152 C 15 py Ryd( 3p) 0.00176 0.57405 153 C 15 pz Val( 2p) 1.28141 -0.06455 154 C 15 pz Ryd( 3p) 0.00151 0.67352 155 C 15 dxy Ryd( 3d) 0.00028 2.18463 156 C 15 dxz Ryd( 3d) 0.00044 2.40149 157 C 15 dyz Ryd( 3d) 0.00048 2.30125 158 C 15 dx2y2 Ryd( 3d) 0.00086 2.46381 159 C 15 dz2 Ryd( 3d) 0.00070 2.44850 160 H 16 S Val( 1S) 0.74251 0.12804 161 H 16 S Ryd( 2S) 0.00170 0.70257 162 H 16 px Ryd( 2p) 0.00017 2.54218 163 H 16 py Ryd( 2p) 0.00014 2.48905 164 H 16 pz Ryd( 2p) 0.00022 2.85019 165 H 17 S Val( 1S) 0.74324 0.13303 166 H 17 S Ryd( 2S) 0.00087 0.70690 167 H 17 px Ryd( 2p) 0.00022 2.56151 168 H 17 py Ryd( 2p) 0.00013 2.42050 169 H 17 pz Ryd( 2p) 0.00021 2.86698 170 H 18 S Val( 1S) 0.77872 0.10826 171 H 18 S Ryd( 2S) 0.00103 0.67412 172 H 18 px Ryd( 2p) 0.00033 3.05953 173 H 18 py Ryd( 2p) 0.00013 2.36145 174 H 18 pz Ryd( 2p) 0.00009 2.39534 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.07072 1.99990 7.04987 0.02095 9.07072 P 2 2.36517 9.99853 2.50987 0.12642 12.63483 F 3 -0.53806 1.99997 7.53063 0.00747 9.53806 C 4 -1.09661 1.99936 5.08699 0.01026 7.09661 H 5 0.26417 0.00000 0.73430 0.00153 0.73583 H 6 0.27786 0.00000 0.72111 0.00104 0.72214 H 7 0.28525 0.00000 0.71359 0.00115 0.71475 O 8 -0.82813 1.99980 6.81694 0.01139 8.82813 C 9 0.08921 1.99919 3.89185 0.01974 5.91079 H 10 0.20316 0.00000 0.79385 0.00299 0.79684 C 11 -0.68845 1.99942 4.68126 0.00778 6.68845 H 12 0.24075 0.00000 0.75741 0.00184 0.75925 H 13 0.24028 0.00000 0.75856 0.00117 0.75972 H 14 0.23468 0.00000 0.76348 0.00184 0.76532 C 15 -0.70886 1.99942 4.70046 0.00899 6.70886 H 16 0.25525 0.00000 0.74251 0.00224 0.74475 H 17 0.25534 0.00000 0.74324 0.00143 0.74466 H 18 0.21972 0.00000 0.77872 0.00157 0.78028 ======================================================================= * Total * 0.00000 23.99559 49.77462 0.22979 74.00000 Natural Population -------------------------------------------------------- Core 23.99559 ( 99.9816% of 24) Valence 49.77462 ( 99.5492% of 50) Natural Minimal Basis 73.77021 ( 99.6895% of 74) Natural Rydberg Basis 0.22979 ( 0.3105% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.84)2p( 5.21)3d( 0.02) P 2 [core]3S( 0.90)3p( 1.61)3d( 0.09)4p( 0.03) F 3 [core]2S( 1.91)2p( 5.62)3d( 0.01) C 4 [core]2S( 1.22)2p( 3.87)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.72) H 7 1S( 0.71) O 8 [core]2S( 1.71)2p( 5.11)3d( 0.01) C 9 [core]2S( 0.96)2p( 2.93)3p( 0.01)3d( 0.01) H 10 1S( 0.79) C 11 [core]2S( 1.10)2p( 3.58) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) C 15 [core]2S( 1.10)2p( 3.60)3p( 0.01) H 16 1S( 0.74) H 17 1S( 0.74) H 18 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 73.00103 0.99897 12 19 0 6 3 4 0.07 2(2) 1.90 72.88155 1.11845 12 18 0 7 3 5 0.65 3(3) 1.90 73.00103 0.99897 12 19 0 6 3 4 0.07 4(1) 1.80 73.03488 0.96512 12 18 0 7 0 4 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 2 -------------------------------------------------------- Core 23.99559 ( 99.982% of 24) Valence Lewis 49.03929 ( 98.079% of 50) ================== ============================ Total Lewis 73.03488 ( 98.696% of 74) ----------------------------------------------------- Valence non-Lewis 0.80488 ( 1.088% of 74) Rydberg non-Lewis 0.16025 ( 0.217% of 74) ================== ============================ Total non-Lewis 0.96512 ( 1.304% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97258) BD ( 1) O 1 - P 2 ( 75.63%) 0.8696* O 1 s( 28.98%)p 2.43( 70.53%)d 0.02( 0.49%) 0.0000 -0.5380 0.0194 0.0001 0.1893 0.0038 0.7195 0.0070 0.3896 0.0040 -0.0151 -0.0054 -0.0425 0.0487 0.0204 ( 24.37%) 0.4937* P 2 s( 29.36%)p 2.31( 67.78%)d 0.10( 2.86%) 0.0000 -0.0001 -0.5407 0.0352 -0.0002 0.0000 0.0174 -0.0185 -0.0001 -0.8010 -0.0455 0.0000 -0.1796 -0.0355 0.0469 0.0699 -0.0198 0.1220 0.0790 2. (1.93540) BD ( 2) O 1 - P 2 ( 90.46%) 0.9511* O 1 s( 1.51%)p65.12( 98.21%)d 0.18( 0.28%) 0.0000 -0.1228 0.0023 -0.0007 -0.7879 0.0063 0.3711 0.0023 -0.4729 0.0031 0.0378 0.0132 0.0156 0.0231 0.0197 ( 9.54%) 0.3088* P 2 s( 0.38%)p99.99( 57.51%)d99.99( 42.12%) 0.0000 0.0003 -0.0603 -0.0106 0.0034 0.0001 -0.5951 0.1596 0.0001 0.0228 -0.0763 0.0001 -0.4222 0.1043 -0.3718 -0.4049 -0.2278 -0.1510 -0.2104 3. (1.89809) BD ( 1) P 2 - F 3 ( 13.19%) 0.3631* P 2 s( 19.90%)p 2.28( 45.33%)d 1.75( 34.77%) 0.0000 -0.0003 0.4455 -0.0209 -0.0076 -0.0001 -0.3803 -0.1289 0.0000 -0.0978 0.0627 0.0000 -0.5168 -0.1072 0.2818 0.4131 0.1798 0.1606 0.1989 ( 86.81%) 0.9317* F 3 s( 24.48%)p 3.08( 75.37%)d 0.01( 0.15%) 0.0000 0.4947 0.0048 -0.0057 0.6457 -0.0028 -0.0553 -0.0025 0.5777 -0.0029 -0.0022 0.0332 -0.0020 0.0178 0.0080 4. (1.94678) BD ( 1) P 2 - C 4 ( 36.05%) 0.6004* P 2 s( 29.00%)p 2.30( 66.79%)d 0.15( 4.21%) 0.0000 0.0000 0.5378 0.0274 0.0060 -0.0001 -0.2830 0.0015 0.0000 -0.5142 -0.0477 0.0001 0.5634 0.0616 -0.0236 -0.1197 -0.1485 -0.0715 -0.0083 ( 63.95%) 0.7997* C 4 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) 0.0001 0.4722 0.0190 -0.0020 0.2241 -0.0069 0.5067 -0.0070 -0.6848 0.0185 0.0040 -0.0058 -0.0124 -0.0030 0.0080 5. (1.93005) BD ( 1) P 2 - O 8 ( 20.88%) 0.4570* P 2 s( 21.61%)p 3.03( 65.47%)d 0.60( 12.92%) 0.0000 -0.0001 -0.4645 -0.0189 0.0030 0.0000 -0.6361 -0.0901 0.0000 0.2444 0.0517 0.0001 0.4235 0.0138 0.2271 0.2401 0.0507 -0.0252 0.1294 ( 79.12%) 0.8895* O 8 s( 19.12%)p 4.23( 80.82%)d 0.00( 0.06%) 0.0001 -0.4373 0.0004 0.0008 0.8139 0.0009 -0.2212 0.0052 -0.3107 0.0149 0.0093 0.0184 -0.0092 -0.0069 -0.0038 6. (1.98815) BD ( 1) C 4 - H 5 ( 63.33%) 0.7958* C 4 s( 24.55%)p 3.07( 75.40%)d 0.00( 0.04%) 0.0001 -0.4954 0.0089 -0.0004 0.0823 0.0037 0.8148 0.0143 0.2883 -0.0067 -0.0022 -0.0008 -0.0135 0.0154 0.0043 ( 36.67%) 0.6056* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0029 -0.0211 -0.0048 7. (1.98223) BD ( 1) C 4 - H 6 ( 63.79%) 0.7987* C 4 s( 26.61%)p 2.76( 73.35%)d 0.00( 0.04%) -0.0001 0.5158 -0.0076 0.0005 0.6193 -0.0033 0.0425 -0.0054 0.5899 0.0153 0.0032 0.0170 0.0009 0.0103 0.0026 ( 36.21%) 0.6018* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0131 0.0009 -0.0174 8. (1.98427) BD ( 1) C 4 - H 7 ( 64.19%) 0.8012* C 4 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.04%) 0.0001 -0.5143 0.0079 -0.0004 0.7476 0.0042 -0.2770 0.0046 -0.3149 -0.0115 0.0114 0.0100 -0.0029 -0.0108 0.0067 ( 35.81%) 0.5984* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0188 0.0052 0.0101 9. (1.98434) BD ( 1) O 8 - C 9 ( 69.34%) 0.8327* O 8 s( 33.36%)p 2.00( 66.57%)d 0.00( 0.07%) -0.0001 0.5775 -0.0031 -0.0021 0.5685 0.0074 0.1595 -0.0019 0.5631 0.0004 0.0045 0.0150 0.0140 0.0060 0.0155 ( 30.66%) 0.5537* C 9 s( 18.86%)p 4.29( 80.87%)d 0.01( 0.27%) 0.0000 0.4332 -0.0305 -0.0038 -0.6722 -0.0038 -0.1795 -0.0229 -0.5683 -0.0325 0.0145 0.0411 0.0110 0.0265 0.0019 10. (1.98366) BD ( 1) C 9 - H 10 ( 60.78%) 0.7796* C 9 s( 25.72%)p 2.89( 74.21%)d 0.00( 0.07%) -0.0001 0.5067 0.0205 -0.0002 -0.2277 0.0134 -0.3355 -0.0029 0.7599 -0.0072 0.0044 -0.0121 -0.0159 -0.0017 0.0164 ( 39.22%) 0.6263* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 0.0029 0.0074 -0.0206 11. (1.98328) BD ( 1) C 9 - C 11 ( 50.87%) 0.7132* C 9 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 0.5271 -0.0109 0.0010 0.6985 -0.0185 -0.3734 -0.0121 -0.3063 0.0030 -0.0137 -0.0110 0.0055 0.0071 -0.0054 ( 49.13%) 0.7010* C 11 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) 0.0004 0.5137 -0.0084 0.0018 -0.7341 -0.0070 0.3475 -0.0057 0.2754 0.0010 -0.0123 -0.0093 0.0042 0.0109 -0.0071 12. (1.98903) BD ( 1) C 9 - C 15 ( 51.22%) 0.7157* C 9 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0001 0.5265 0.0042 0.0012 0.0744 0.0018 0.8455 0.0013 0.0446 0.0072 0.0019 -0.0020 0.0019 -0.0182 -0.0103 ( 48.78%) 0.6984* C 15 s( 25.73%)p 2.89( 74.23%)d 0.00( 0.05%) 0.0003 0.5072 -0.0051 0.0022 -0.1082 0.0048 -0.8527 -0.0054 -0.0586 0.0028 0.0044 0.0004 0.0027 -0.0181 -0.0106 13. (1.98956) BD ( 1) C 11 - H 12 ( 62.13%) 0.7883* C 11 s( 24.68%)p 3.05( 75.28%)d 0.00( 0.05%) 0.0000 0.4967 0.0030 -0.0005 0.2065 0.0118 0.3201 -0.0132 -0.7793 -0.0004 0.0036 -0.0075 -0.0134 -0.0014 0.0152 ( 37.87%) 0.6153* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 -0.0048 -0.0074 0.0192 14. (1.98265) BD ( 1) C 11 - H 13 ( 61.84%) 0.7864* C 11 s( 24.66%)p 3.05( 75.29%)d 0.00( 0.05%) -0.0001 0.4966 0.0020 -0.0004 0.6400 0.0118 0.1758 -0.0107 0.5585 -0.0088 0.0062 0.0182 0.0057 0.0090 0.0039 ( 38.16%) 0.6177* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 -0.0164 -0.0039 -0.0131 15. (1.99040) BD ( 1) C 11 - H 14 ( 61.83%) 0.7863* C 11 s( 24.23%)p 3.13( 75.72%)d 0.00( 0.05%) 0.0000 -0.4922 0.0000 0.0006 0.0887 -0.0132 0.8631 -0.0032 0.0643 0.0062 -0.0048 -0.0008 -0.0021 0.0188 0.0109 ( 38.17%) 0.6178* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0024 -0.0208 -0.0020 16. (1.98665) BD ( 1) C 15 - H 16 ( 62.82%) 0.7926* C 15 s( 25.02%)p 3.00( 74.94%)d 0.00( 0.04%) 0.0000 0.5001 0.0034 -0.0007 -0.3307 0.0061 0.3873 0.0181 -0.6998 0.0074 -0.0043 0.0113 -0.0123 -0.0006 0.0117 ( 37.18%) 0.6098* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0100 -0.0102 0.0155 17. (1.98967) BD ( 1) C 15 - H 17 ( 62.83%) 0.7926* C 15 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0000 0.4998 0.0002 -0.0003 -0.3958 0.0069 0.2984 0.0154 0.7097 -0.0065 -0.0047 -0.0138 0.0090 0.0023 0.0124 ( 37.17%) 0.6097* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 0.0123 -0.0086 -0.0155 18. (1.98746) BD ( 1) C 15 - H 18 ( 61.13%) 0.7819* C 15 s( 24.22%)p 3.13( 75.73%)d 0.00( 0.05%) -0.0001 0.4921 -0.0009 -0.0007 0.8494 -0.0056 0.1811 0.0193 0.0509 0.0027 0.0061 0.0025 0.0001 0.0183 -0.0114 ( 38.87%) 0.6234* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 -0.0199 -0.0061 -0.0010 19. (1.99990) CR ( 1) O 1 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99897) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0003 0.0001 0.0001 0.0001 22. (1.99988) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 23. (1.99987) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99982) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99935) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99980) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99919) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99942) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99942) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.97956) LP ( 1) O 1 s( 69.00%)p 0.45( 30.97%)d 0.00( 0.03%) -0.0002 0.8306 0.0098 0.0000 0.0557 0.0008 0.5411 0.0071 0.1170 0.0026 -0.0025 -0.0001 -0.0062 0.0144 0.0083 32. (1.81187) LP ( 2) O 1 s( 0.50%)p99.99( 99.24%)d 0.52( 0.26%) -0.0001 0.0705 -0.0028 0.0001 -0.5810 0.0033 -0.2166 0.0015 0.7797 -0.0030 0.0290 0.0071 -0.0329 -0.0095 -0.0232 33. (1.99044) LP ( 1) F 3 s( 74.55%)p 0.34( 25.44%)d 0.00( 0.01%) -0.0001 0.8634 -0.0040 0.0026 -0.3137 0.0026 -0.0448 -0.0001 -0.3924 0.0028 -0.0005 -0.0077 -0.0006 -0.0029 -0.0037 34. (1.94503) LP ( 2) F 3 s( 0.11%)p99.99( 99.80%)d 0.75( 0.09%) 0.0000 0.0338 0.0013 0.0000 0.2840 0.0004 0.9223 0.0018 -0.2581 -0.0014 0.0191 0.0003 0.0190 0.0075 -0.0088 35. (1.93651) LP ( 3) F 3 s( 0.85%)p99.99( 99.06%)d 0.10( 0.09%) 0.0000 0.0922 0.0010 -0.0001 -0.6346 -0.0019 0.3786 0.0002 0.6667 0.0018 0.0085 0.0009 0.0072 -0.0120 0.0247 36. (1.95938) LP ( 1) O 8 s( 47.42%)p 1.11( 52.52%)d 0.00( 0.06%) 0.0000 0.6886 -0.0013 0.0015 0.0358 -0.0002 -0.3098 -0.0025 -0.6542 -0.0048 0.0010 0.0059 -0.0125 0.0096 -0.0176 37. (1.91225) LP ( 2) O 8 s( 0.07%)p99.99( 99.85%)d 1.12( 0.08%) 0.0001 0.0269 0.0029 0.0002 0.1104 -0.0005 0.9104 -0.0006 -0.3968 0.0002 -0.0062 0.0063 0.0182 -0.0108 -0.0171 38. (0.00079) RY*( 1) O 1 s( 9.19%)p 9.51( 87.39%)d 0.37( 3.42%) 0.0000 -0.0034 0.3029 0.0133 -0.0030 -0.0757 0.0063 0.3533 -0.0073 -0.8621 -0.0173 -0.0534 -0.0158 -0.1328 -0.1145 39. (0.00056) RY*( 2) O 1 s( 0.28%)p99.99( 95.13%)d16.35( 4.59%) 0.0000 0.0031 0.0481 -0.0219 0.0146 0.9539 -0.0132 0.2021 -0.0016 -0.0141 0.1310 0.1313 -0.0044 0.1049 0.0206 40. (0.00032) RY*( 3) O 1 s( 84.43%)p 0.09( 7.23%)d 0.10( 8.34%) 0.0000 0.0097 0.9188 -0.0054 -0.0046 -0.0479 -0.0375 -0.1129 -0.0109 0.2360 -0.0185 0.0258 -0.1563 0.2250 0.0857 41. (0.00016) RY*( 4) O 1 s( 2.18%)p27.59( 60.16%)d17.27( 37.66%) 0.0000 -0.0123 0.1466 -0.0122 0.0049 0.1878 0.0442 -0.7337 0.0085 -0.1612 0.0950 0.0427 0.2176 -0.4874 -0.2844 42. (0.00005) RY*( 5) O 1 s( 3.69%)p 1.25( 4.60%)d24.83( 91.71%) 43. (0.00005) RY*( 6) O 1 s( 3.05%)p11.16( 34.01%)d20.66( 62.94%) 44. (0.00005) RY*( 7) O 1 s( 1.03%)p10.47( 10.74%)d85.98( 88.23%) 45. (0.00001) RY*( 8) O 1 s( 1.05%)p 0.50( 0.52%)d93.88( 98.43%) 46. (0.00001) RY*( 9) O 1 s( 0.02%)p51.19( 0.98%)d99.99( 99.00%) 47. (0.00000) RY*(10) O 1 s( 95.10%)p 0.00( 0.27%)d 0.05( 4.63%) 48. (0.04988) RY*( 1) P 2 s( 0.01%)p99.99( 26.78%)d99.99( 73.20%) 0.0000 0.0000 -0.0058 0.0079 0.0039 0.0000 0.1081 -0.2678 0.0000 0.0263 -0.1211 0.0000 -0.1473 0.3839 0.4982 0.0049 -0.5847 -0.3749 0.0375 49. (0.02432) RY*( 2) P 2 s( 0.16%)p99.99( 45.81%)d99.99( 54.04%) 0.0000 0.0000 -0.0125 -0.0147 0.0348 0.0000 0.0161 -0.0305 0.0000 -0.1407 0.6314 0.0000 -0.0448 0.1907 0.0029 0.0278 0.3905 -0.5966 -0.1764 50. (0.01324) RY*( 3) P 2 s( 0.38%)p33.29( 12.61%)d99.99( 87.01%) 0.0000 0.0000 0.0026 0.0613 0.0046 0.0000 0.0140 -0.2277 0.0000 0.0255 -0.0670 0.0000 -0.0258 0.2612 -0.2436 -0.2867 0.2087 -0.1016 0.8214 51. (0.00928) RY*( 4) P 2 s( 0.03%)p99.99( 4.86%)d99.99( 95.11%) 0.0000 0.0000 0.0013 0.0135 0.0107 0.0000 0.0492 -0.1135 0.0000 -0.0059 -0.1509 0.0000 0.0191 -0.1009 -0.5907 0.6462 -0.2540 -0.3413 0.0599 52. (0.00547) RY*( 5) P 2 s( 9.60%)p 5.34( 51.21%)d 4.08( 39.19%) 0.0000 0.0000 -0.0091 0.3067 -0.0429 0.0000 -0.0262 -0.2032 0.0000 -0.0146 -0.5492 0.0000 -0.0217 -0.4097 0.1715 -0.1517 0.3581 -0.4376 -0.1405 53. (0.00368) RY*( 6) P 2 s( 21.81%)p 3.18( 69.35%)d 0.41( 8.84%) 0.0000 0.0000 0.0171 0.4618 -0.0678 0.0000 0.0090 0.6731 0.0000 0.0075 -0.2223 0.0000 -0.0095 0.4368 0.0867 0.2294 0.1489 -0.0545 0.0559 54. (0.00126) RY*( 7) P 2 s( 18.82%)p 2.71( 51.01%)d 1.60( 30.16%) 0.0000 0.0000 0.0002 0.4269 -0.0772 0.0000 -0.0288 -0.5636 0.0000 0.0156 -0.0209 0.0000 0.0136 0.4369 -0.1853 0.0586 0.1522 0.3335 -0.3598 55. (0.00056) RY*( 8) P 2 s( 55.26%)p 0.56( 31.06%)d 0.25( 13.68%) 0.0000 0.0000 -0.0013 0.7028 0.2421 0.0000 -0.0073 0.0094 0.0000 0.0501 0.4056 0.0000 -0.0136 -0.3784 0.0157 -0.0886 -0.3197 0.0332 0.1595 56. (0.00004) RY*( 9) P 2 s( 93.68%)p 0.05( 4.43%)d 0.02( 1.89%) 57. (0.00096) RY*( 1) F 3 s( 87.44%)p 0.06( 5.56%)d 0.08( 7.00%) 0.0000 0.0034 0.9289 0.1072 0.0033 0.1737 0.0005 -0.0359 0.0041 0.1554 -0.0244 -0.2434 -0.0629 -0.0415 -0.0669 58. (0.00017) RY*( 2) F 3 s( 0.07%)p99.99( 90.22%)d99.99( 9.70%) 0.0000 0.0007 0.0027 0.0270 0.0008 0.6371 0.0002 0.3102 0.0000 -0.6325 -0.2217 -0.0284 0.1753 -0.0126 0.1272 59. (0.00008) RY*( 3) F 3 s( 0.77%)p99.99( 87.97%)d14.54( 11.26%) 60. (0.00007) RY*( 4) F 3 s( 2.31%)p23.38( 54.09%)d18.84( 43.60%) 61. (0.00002) RY*( 5) F 3 s( 1.10%)p 7.65( 8.39%)d82.49( 90.51%) 62. (0.00001) RY*( 6) F 3 s( 0.13%)p43.41( 5.54%)d99.99( 94.33%) 63. (0.00001) RY*( 7) F 3 s( 10.25%)p 3.02( 31.00%)d 5.73( 58.75%) 64. (0.00001) RY*( 8) F 3 s( 0.49%)p 6.37( 3.13%)d99.99( 96.38%) 65. (0.00001) RY*( 9) F 3 s( 0.43%)p31.36( 13.52%)d99.99( 86.04%) 66. (0.00000) RY*(10) F 3 s( 97.01%)p 0.01( 0.90%)d 0.02( 2.09%) 67. (0.00293) RY*( 1) C 4 s( 3.24%)p29.18( 94.52%)d 0.69( 2.24%) 0.0000 -0.0070 0.1798 0.0046 -0.0044 0.1671 -0.0142 0.6261 0.0003 0.7246 -0.0375 -0.0083 -0.0010 0.0984 0.1060 68. (0.00164) RY*( 2) C 4 s( 2.38%)p40.56( 96.49%)d 0.47( 1.13%) 0.0000 -0.0019 0.1537 0.0131 0.0006 -0.9406 -0.0057 0.2734 0.0030 -0.0740 -0.0526 -0.0415 0.0478 0.0524 0.0422 69. (0.00092) RY*( 3) C 4 s( 50.55%)p 0.87( 44.05%)d 0.11( 5.40%) 0.0000 -0.0161 0.7082 0.0607 -0.0060 -0.0606 -0.0079 -0.5810 0.0118 0.3146 -0.1078 0.1020 0.1426 0.0928 0.0553 70. (0.00018) RY*( 4) C 4 s( 41.75%)p 1.33( 55.35%)d 0.07( 2.90%) 0.0000 0.0255 0.6319 0.1327 -0.0010 0.2584 -0.0053 0.4247 0.0074 -0.5534 0.0776 0.0147 -0.0020 -0.0374 -0.1460 71. (0.00011) RY*( 5) C 4 s( 0.03%)p33.11( 1.08%)d99.99( 98.89%) 0.0000 -0.0010 0.0121 0.0133 -0.0106 -0.0643 0.0057 0.0373 0.0028 0.0713 -0.2346 0.6790 -0.3347 -0.5902 -0.1118 72. (0.00011) RY*( 6) C 4 s( 0.06%)p99.99( 6.32%)d99.99( 93.61%) 0.0000 -0.0068 0.0239 -0.0019 0.0048 -0.0895 0.0075 -0.0499 0.0052 0.2294 0.4128 -0.2035 0.0682 -0.2485 -0.8111 73. (0.00000) RY*( 7) C 4 s( 99.56%)p 0.00( 0.38%)d 0.00( 0.05%) 74. (0.00001) RY*( 8) C 4 s( 1.83%)p 0.76( 1.39%)d53.03( 96.79%) 75. (0.00001) RY*( 9) C 4 s( 0.59%)p 0.24( 0.14%)d99.99( 99.27%) 76. (0.00001) RY*(10) C 4 s( 0.05%)p 6.97( 0.38%)d99.99( 99.57%) 77. (0.00098) RY*( 1) H 5 s( 96.15%)p 0.04( 3.85%) -0.0016 0.9805 0.0602 0.0609 -0.1766 78. (0.00013) RY*( 2) H 5 s( 3.84%)p25.04( 96.16%) 0.0025 0.1960 -0.2465 -0.2994 0.9006 79. (0.00007) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 80. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 81. (0.00046) RY*( 1) H 6 s( 99.29%)p 0.01( 0.71%) -0.0009 0.9964 -0.0618 0.0530 0.0220 82. (0.00015) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) -0.0032 0.0088 0.5185 0.6633 -0.5396 83. (0.00008) RY*( 3) H 6 s( 0.66%)p99.99( 99.34%) 84. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 85. (0.00060) RY*( 1) H 7 s( 98.62%)p 0.01( 1.38%) -0.0012 0.9931 -0.0034 0.0609 -0.1002 86. (0.00013) RY*( 2) H 7 s( 1.14%)p87.08( 98.86%) 0.0032 0.1065 -0.0961 -0.8128 0.5647 87. (0.00007) RY*( 3) H 7 s( 0.22%)p99.99( 99.78%) 88. (0.00000) RY*( 4) H 7 s( 0.07%)p99.99( 99.93%) 89. (0.00256) RY*( 1) O 8 s( 24.08%)p 3.04( 73.18%)d 0.11( 2.74%) 0.0000 0.0005 0.4907 -0.0064 -0.0038 0.5800 -0.0026 0.6006 -0.0005 -0.1862 0.1338 0.0268 0.0719 -0.0330 -0.0504 90. (0.00156) RY*( 2) O 8 s( 21.89%)p 2.88( 62.99%)d 0.69( 15.12%) 0.0000 0.0130 0.4650 -0.0500 -0.0081 -0.4817 -0.0013 0.2471 -0.0045 0.5803 0.0882 0.0200 0.0758 -0.2267 0.2931 91. (0.00125) RY*( 3) O 8 s( 19.07%)p 3.77( 71.84%)d 0.48( 9.09%) 0.0000 -0.0013 0.4366 -0.0114 -0.0034 0.4625 0.0042 -0.6351 -0.0026 0.3180 -0.1387 0.0504 -0.1999 0.0998 0.1385 92. (0.00066) RY*( 4) O 8 s( 33.08%)p 1.99( 65.93%)d 0.03( 0.98%) 0.0000 -0.0038 0.5563 0.1460 0.0135 -0.4102 -0.0031 -0.2455 0.0030 -0.6562 -0.0700 -0.0538 -0.0076 -0.0362 -0.0262 93. (0.00010) RY*( 5) O 8 s( 9.26%)p 1.06( 9.79%)d 8.74( 80.95%) 0.0000 -0.0051 0.0906 0.2904 0.0064 -0.1096 -0.0004 0.2444 0.0046 0.1616 -0.6580 0.0036 0.0509 0.5906 -0.1585 94. (0.00006) RY*( 6) O 8 s( 0.94%)p 4.08( 3.83%)d99.99( 95.23%) 95. (0.00006) RY*( 7) O 8 s( 7.07%)p 0.38( 2.66%)d12.77( 90.27%) 96. (0.00001) RY*( 8) O 8 s( 0.01%)p 1.00( 4.85%)d19.62( 95.15%) 97. (0.00001) RY*( 9) O 8 s( 82.45%)p 0.02( 1.84%)d 0.19( 15.71%) 98. (0.00002) RY*(10) O 8 s( 2.19%)p 1.52( 3.33%)d43.22( 94.49%) 99. (0.00470) RY*( 1) C 9 s( 6.23%)p14.82( 92.24%)d 0.25( 1.54%) 0.0000 0.0205 0.2438 -0.0492 -0.0255 0.1023 -0.0197 0.4899 -0.0266 0.8186 0.0480 0.0080 0.1029 -0.0477 -0.0124 100. (0.00289) RY*( 2) C 9 s( 4.78%)p19.00( 90.80%)d 0.92( 4.42%) 0.0000 -0.0009 0.2184 -0.0093 0.0137 0.9046 -0.0020 -0.2986 -0.0168 -0.0005 0.0938 -0.0257 -0.0053 0.1110 -0.1496 101. (0.00227) RY*( 3) C 9 s( 12.60%)p 5.28( 66.58%)d 1.65( 20.82%) 0.0000 0.0084 0.3541 0.0234 0.0067 0.1745 -0.0031 0.6211 -0.0332 -0.4984 0.1662 -0.1486 -0.1089 -0.1775 0.3394 102. (0.00144) RY*( 4) C 9 s( 8.88%)p 0.37( 3.28%)d 9.90( 87.84%) 0.0000 0.0015 0.2977 -0.0120 -0.0102 0.0165 0.0068 -0.1489 -0.0200 0.0992 -0.7272 0.1309 -0.4318 0.0164 0.3818 103. (0.00117) RY*( 5) C 9 s( 2.00%)p 6.75( 13.48%)d42.31( 84.52%) 0.0000 -0.0027 0.1303 -0.0547 -0.0001 -0.0029 -0.0078 -0.3589 -0.0062 0.0765 0.0924 0.0817 0.4790 -0.6285 0.4534 104. (0.00068) RY*( 6) C 9 s( 0.96%)p 0.64( 0.61%)d99.99( 98.43%) 0.0000 0.0064 0.0964 0.0164 -0.0414 -0.0438 -0.0139 -0.0394 -0.0273 -0.0046 -0.3065 -0.7512 -0.0073 -0.4006 -0.4067 105. (0.00031) RY*( 7) C 9 s( 34.23%)p 0.59( 20.08%)d 1.33( 45.69%) 0.0000 -0.0025 0.5812 -0.0667 0.0003 -0.3152 -0.0030 -0.3107 -0.0181 0.0677 0.4829 0.0387 -0.4367 -0.0629 -0.1661 106. (0.00025) RY*( 8) C 9 s( 4.02%)p 1.25( 5.03%)d22.65( 90.96%) 0.0000 -0.0024 0.1919 -0.0577 -0.0074 -0.1314 0.0175 -0.1692 -0.0062 0.0628 0.0797 -0.5381 0.2878 0.6043 0.4070 107. (0.00013) RY*( 9) C 9 s( 32.24%)p 0.21( 6.74%)d 1.89( 61.02%) 0.0000 -0.0002 0.5232 0.2207 0.0006 -0.1454 -0.0023 0.0573 0.0119 -0.2069 -0.2818 0.3007 0.5263 0.1641 -0.3695 108. (0.00002) RY*(10) C 9 s( 93.98%)p 0.02( 1.69%)d 0.05( 4.33%) 109. (0.00236) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) -0.0037 0.9993 0.0015 -0.0254 0.0288 110. (0.00013) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) -0.0003 0.0155 -0.2661 0.9208 0.2846 111. (0.00010) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 112. (0.00001) RY*( 4) H 10 s( 0.17%)p99.99( 99.83%) 113. (0.00193) RY*( 1) C 11 s( 2.13%)p41.85( 89.18%)d 4.08( 8.69%) 0.0000 -0.0068 0.1455 0.0095 -0.0040 -0.3957 -0.0157 -0.8094 -0.0008 -0.2825 0.1347 -0.0120 -0.0903 0.2424 0.0411 114. (0.00160) RY*( 2) C 11 s( 2.83%)p30.45( 86.27%)d 3.85( 10.90%) 0.0000 -0.0057 0.1678 -0.0119 -0.0048 0.4227 -0.0072 -0.3812 0.0118 0.7338 0.1134 -0.2377 -0.0083 0.0613 0.1892 115. (0.00063) RY*( 3) C 11 s( 46.12%)p 1.09( 50.09%)d 0.08( 3.79%) 0.0000 -0.0104 0.6790 -0.0023 -0.0135 0.5557 0.0086 -0.0484 0.0018 -0.4352 -0.1467 0.0326 0.0328 -0.0557 -0.1056 116. (0.00013) RY*( 4) C 11 s( 35.39%)p 1.21( 42.88%)d 0.61( 21.73%) 0.0000 0.0142 0.5765 0.1460 0.0157 -0.5697 0.0002 0.1707 0.0017 0.2736 -0.2593 -0.2917 0.1363 -0.1971 -0.0870 117. (0.00006) RY*( 5) C 11 s( 16.43%)p 0.72( 11.91%)d 4.36( 71.66%) 118. (0.00004) RY*( 6) C 11 s( 1.28%)p 9.01( 11.51%)d68.32( 87.22%) 119. (0.00002) RY*( 7) C 11 s( 6.52%)p 0.44( 2.86%)d13.91( 90.63%) 120. (0.00000) RY*( 8) C 11 s( 2.07%)p 0.60( 1.25%)d46.61( 96.67%) 121. (0.00000) RY*( 9) C 11 s( 83.81%)p 0.04( 3.55%)d 0.15( 12.64%) 122. (0.00000) RY*(10) C 11 s( 3.45%)p 0.19( 0.66%)d27.80( 95.89%) 123. (0.00135) RY*( 1) H 12 s( 98.94%)p 0.01( 1.06%) -0.0013 0.9947 -0.0941 0.0389 -0.0157 124. (0.00007) RY*( 2) H 12 s( 0.90%)p99.99( 99.10%) 125. (0.00008) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 126. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 127. (0.00065) RY*( 1) H 13 s( 98.20%)p 0.02( 1.80%) -0.0004 0.9909 -0.1056 0.0335 0.0759 128. (0.00008) RY*( 2) H 13 s( 0.15%)p99.99( 99.85%) 129. (0.00008) RY*( 3) H 13 s( 1.59%)p61.70( 98.41%) 130. (0.00001) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 131. (0.00134) RY*( 1) H 14 s( 98.52%)p 0.02( 1.48%) -0.0009 0.9926 -0.1174 0.0033 0.0319 132. (0.00007) RY*( 2) H 14 s( 1.38%)p71.38( 98.62%) 133. (0.00007) RY*( 3) H 14 s( 0.10%)p99.99( 99.90%) 134. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 135. (0.00267) RY*( 1) C 15 s( 0.12%)p99.99( 93.26%)d54.73( 6.62%) 0.0000 -0.0016 0.0341 -0.0064 -0.0127 -0.8120 -0.0048 0.2072 0.0076 0.4796 0.1965 0.0257 -0.1568 0.0482 -0.0033 136. (0.00147) RY*( 2) C 15 s( 10.59%)p 7.78( 82.37%)d 0.67( 7.04%) 0.0000 -0.0136 0.3239 -0.0276 0.0046 0.5287 -0.0078 0.3676 0.0103 0.6394 0.0099 -0.0435 -0.2460 -0.0857 0.0231 137. (0.00074) RY*( 3) C 15 s( 45.19%)p 1.12( 50.63%)d 0.09( 4.18%) 0.0000 -0.0090 0.6721 0.0141 -0.0018 -0.1246 -0.0130 0.5123 -0.0043 -0.4777 0.1168 0.0507 0.1512 -0.0330 0.0400 138. (0.00029) RY*( 4) C 15 s( 27.78%)p 1.58( 43.93%)d 1.02( 28.29%) 0.0000 0.0162 0.5148 0.1120 0.0145 -0.0926 0.0149 -0.6509 0.0043 0.0813 0.0544 -0.0315 -0.1070 -0.4514 0.2524 139. (0.00011) RY*( 5) C 15 s( 1.96%)p 4.12( 8.09%)d45.86( 89.95%) 0.0000 0.0021 0.0619 0.1256 -0.0091 0.1721 -0.0018 -0.1921 0.0007 0.1194 0.6991 0.3193 0.2913 0.4461 0.1581 140. (0.00007) RY*( 6) C 15 s( 13.43%)p 0.64( 8.54%)d 5.81( 78.03%) 141. (0.00001) RY*( 7) C 15 s( 0.27%)p 2.05( 0.56%)d99.99( 99.16%) 142. (0.00001) RY*( 8) C 15 s( 1.62%)p 6.92( 11.19%)d53.88( 87.19%) 143. (0.00001) RY*( 9) C 15 s( 4.76%)p 0.08( 0.38%)d19.92( 94.86%) 144. (0.00000) RY*(10) C 15 s( 94.32%)p 0.01( 1.18%)d 0.05( 4.50%) 145. (0.00171) RY*( 1) H 16 s( 99.71%)p 0.00( 0.29%) -0.0022 0.9985 -0.0133 -0.0523 -0.0024 146. (0.00011) RY*( 2) H 16 s( 0.01%)p 1.00( 99.99%) -0.0044 0.0082 0.9320 -0.0635 -0.3568 147. (0.00009) RY*( 3) H 16 s( 0.23%)p99.99( 99.77%) 148. (0.00001) RY*( 4) H 16 s( 0.09%)p99.99( 99.91%) 149. (0.00088) RY*( 1) H 17 s( 98.64%)p 0.01( 1.36%) -0.0018 0.9932 0.0395 -0.1051 0.0320 150. (0.00013) RY*( 2) H 17 s( 0.01%)p 1.00( 99.99%) 0.0056 0.0076 -0.9238 -0.3326 -0.1892 151. (0.00007) RY*( 3) H 17 s( 1.26%)p78.14( 98.74%) 152. (0.00001) RY*( 4) H 17 s( 0.14%)p99.99( 99.86%) 153. (0.00103) RY*( 1) H 18 s( 99.70%)p 0.00( 0.30%) -0.0007 0.9985 0.0286 -0.0468 -0.0030 154. (0.00010) RY*( 2) H 18 s( 0.27%)p99.99( 99.73%) 0.0013 0.0522 -0.2299 0.9704 0.0526 155. (0.00008) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 156. (0.00001) RY*( 4) H 18 s( 0.07%)p99.99( 99.93%) 157. (0.09475) BD*( 1) O 1 - P 2 ( 24.37%) 0.4937* O 1 s( 28.98%)p 2.43( 70.53%)d 0.02( 0.49%) 0.0000 0.5380 -0.0194 -0.0001 -0.1893 -0.0038 -0.7195 -0.0070 -0.3896 -0.0040 0.0151 0.0054 0.0425 -0.0487 -0.0204 ( 75.63%) -0.8696* P 2 s( 29.36%)p 2.31( 67.78%)d 0.10( 2.86%) 0.0000 0.0001 0.5407 -0.0352 0.0002 0.0000 -0.0174 0.0185 0.0001 0.8010 0.0455 0.0000 0.1796 0.0355 -0.0469 -0.0699 0.0198 -0.1220 -0.0790 158. (0.12290) BD*( 2) O 1 - P 2 ( 9.54%) 0.3088* O 1 s( 1.51%)p65.12( 98.21%)d 0.18( 0.28%) 0.0000 0.1228 -0.0023 0.0007 0.7879 -0.0063 -0.3711 -0.0023 0.4729 -0.0031 -0.0378 -0.0132 -0.0156 -0.0231 -0.0197 ( 90.46%) -0.9511* P 2 s( 0.38%)p99.99( 57.51%)d99.99( 42.12%) 0.0000 -0.0003 0.0603 0.0106 -0.0034 -0.0001 0.5951 -0.1596 -0.0001 -0.0228 0.0763 -0.0001 0.4222 -0.1043 0.3718 0.4049 0.2278 0.1510 0.2104 159. (0.12882) BD*( 1) P 2 - F 3 ( 86.81%) 0.9317* P 2 s( 19.90%)p 2.28( 45.33%)d 1.75( 34.77%) 0.0000 -0.0003 0.4455 -0.0209 -0.0076 -0.0001 -0.3803 -0.1289 0.0000 -0.0978 0.0627 0.0000 -0.5168 -0.1072 0.2818 0.4131 0.1798 0.1606 0.1989 ( 13.19%) -0.3631* F 3 s( 24.48%)p 3.08( 75.37%)d 0.01( 0.15%) 0.0000 0.4947 0.0048 -0.0057 0.6457 -0.0028 -0.0553 -0.0025 0.5777 -0.0029 -0.0022 0.0332 -0.0020 0.0178 0.0080 160. (0.11696) BD*( 1) P 2 - C 4 ( 63.95%) 0.7997* P 2 s( 29.00%)p 2.30( 66.79%)d 0.15( 4.21%) 0.0000 0.0000 0.5378 0.0274 0.0060 -0.0001 -0.2830 0.0015 0.0000 -0.5142 -0.0477 0.0001 0.5634 0.0616 -0.0236 -0.1197 -0.1485 -0.0715 -0.0083 ( 36.05%) -0.6004* C 4 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) 0.0001 0.4722 0.0190 -0.0020 0.2241 -0.0069 0.5067 -0.0070 -0.6848 0.0185 0.0040 -0.0058 -0.0124 -0.0030 0.0080 161. (0.17506) BD*( 1) P 2 - O 8 ( 79.12%) 0.8895* P 2 s( 21.61%)p 3.03( 65.47%)d 0.60( 12.92%) 0.0000 -0.0001 -0.4645 -0.0189 0.0030 0.0000 -0.6361 -0.0901 0.0000 0.2444 0.0517 0.0001 0.4235 0.0138 0.2271 0.2401 0.0507 -0.0252 0.1294 ( 20.88%) -0.4570* O 8 s( 19.12%)p 4.23( 80.82%)d 0.00( 0.06%) 0.0001 -0.4373 0.0004 0.0008 0.8139 0.0009 -0.2212 0.0052 -0.3107 0.0149 0.0093 0.0184 -0.0092 -0.0069 -0.0038 162. (0.00872) BD*( 1) C 4 - H 5 ( 36.67%) 0.6056* C 4 s( 24.55%)p 3.07( 75.40%)d 0.00( 0.04%) -0.0001 0.4954 -0.0089 0.0004 -0.0823 -0.0037 -0.8148 -0.0143 -0.2883 0.0067 0.0022 0.0008 0.0135 -0.0154 -0.0043 ( 63.33%) -0.7958* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0029 0.0211 0.0048 163. (0.00570) BD*( 1) C 4 - H 6 ( 36.21%) 0.6018* C 4 s( 26.61%)p 2.76( 73.35%)d 0.00( 0.04%) 0.0001 -0.5158 0.0076 -0.0005 -0.6193 0.0033 -0.0425 0.0054 -0.5899 -0.0153 -0.0032 -0.0170 -0.0009 -0.0103 -0.0026 ( 63.79%) -0.7987* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0131 -0.0009 0.0174 164. (0.00523) BD*( 1) C 4 - H 7 ( 35.81%) 0.5984* C 4 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.04%) -0.0001 0.5143 -0.0079 0.0004 -0.7476 -0.0042 0.2770 -0.0046 0.3149 0.0115 -0.0114 -0.0100 0.0029 0.0108 -0.0067 ( 64.19%) -0.8012* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0188 -0.0052 -0.0101 165. (0.03527) BD*( 1) O 8 - C 9 ( 30.66%) 0.5537* O 8 s( 33.36%)p 2.00( 66.57%)d 0.00( 0.07%) 0.0001 -0.5775 0.0031 0.0021 -0.5685 -0.0074 -0.1595 0.0019 -0.5631 -0.0004 -0.0045 -0.0150 -0.0140 -0.0060 -0.0155 ( 69.34%) -0.8327* C 9 s( 18.86%)p 4.29( 80.87%)d 0.01( 0.27%) 0.0000 -0.4332 0.0305 0.0038 0.6722 0.0038 0.1795 0.0229 0.5683 0.0325 -0.0145 -0.0411 -0.0110 -0.0265 -0.0019 166. (0.02669) BD*( 1) C 9 - H 10 ( 39.22%) 0.6263* C 9 s( 25.72%)p 2.89( 74.21%)d 0.00( 0.07%) 0.0001 -0.5067 -0.0205 0.0002 0.2277 -0.0134 0.3355 0.0029 -0.7599 0.0072 -0.0044 0.0121 0.0159 0.0017 -0.0164 ( 60.78%) -0.7796* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 -0.0029 -0.0074 0.0206 167. (0.02055) BD*( 1) C 9 - C 11 ( 49.13%) 0.7010* C 9 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 -0.5271 0.0109 -0.0010 -0.6985 0.0185 0.3734 0.0121 0.3063 -0.0030 0.0137 0.0110 -0.0055 -0.0071 0.0054 ( 50.87%) -0.7132* C 11 s( 26.40%)p 2.79( 73.56%)d 0.00( 0.04%) -0.0004 -0.5137 0.0084 -0.0018 0.7341 0.0070 -0.3475 0.0057 -0.2754 -0.0010 0.0123 0.0093 -0.0042 -0.0109 0.0071 168. (0.02294) BD*( 1) C 9 - C 15 ( 48.78%) 0.6984* C 9 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) -0.0001 -0.5265 -0.0042 -0.0012 -0.0744 -0.0018 -0.8455 -0.0013 -0.0446 -0.0072 -0.0019 0.0020 -0.0019 0.0182 0.0103 ( 51.22%) -0.7157* C 15 s( 25.73%)p 2.89( 74.23%)d 0.00( 0.05%) -0.0003 -0.5072 0.0051 -0.0022 0.1082 -0.0048 0.8527 0.0054 0.0586 -0.0028 -0.0044 -0.0004 -0.0027 0.0181 0.0106 169. (0.00707) BD*( 1) C 11 - H 12 ( 37.87%) 0.6153* C 11 s( 24.68%)p 3.05( 75.28%)d 0.00( 0.05%) 0.0000 -0.4967 -0.0030 0.0005 -0.2065 -0.0118 -0.3201 0.0132 0.7793 0.0004 -0.0036 0.0075 0.0134 0.0014 -0.0152 ( 62.13%) -0.7883* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 0.0048 0.0074 -0.0192 170. (0.00380) BD*( 1) C 11 - H 13 ( 38.16%) 0.6177* C 11 s( 24.66%)p 3.05( 75.29%)d 0.00( 0.05%) 0.0001 -0.4966 -0.0020 0.0004 -0.6400 -0.0118 -0.1758 0.0107 -0.5585 0.0088 -0.0062 -0.0182 -0.0057 -0.0090 -0.0039 ( 61.84%) -0.7864* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 0.0164 0.0039 0.0131 171. (0.00669) BD*( 1) C 11 - H 14 ( 38.17%) 0.6178* C 11 s( 24.23%)p 3.13( 75.72%)d 0.00( 0.05%) 0.0000 0.4922 0.0000 -0.0006 -0.0887 0.0132 -0.8631 0.0032 -0.0643 -0.0062 0.0048 0.0008 0.0021 -0.0188 -0.0109 ( 61.83%) -0.7863* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0024 0.0208 0.0020 172. (0.00660) BD*( 1) C 15 - H 16 ( 37.18%) 0.6098* C 15 s( 25.02%)p 3.00( 74.94%)d 0.00( 0.04%) 0.0000 -0.5001 -0.0034 0.0007 0.3307 -0.0061 -0.3873 -0.0181 0.6998 -0.0074 0.0043 -0.0113 0.0123 0.0006 -0.0117 ( 62.82%) -0.7926* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0100 0.0102 -0.0155 173. (0.00633) BD*( 1) C 15 - H 17 ( 37.17%) 0.6097* C 15 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0000 -0.4998 -0.0002 0.0003 0.3958 -0.0069 -0.2984 -0.0154 -0.7097 0.0065 0.0047 0.0138 -0.0090 -0.0023 -0.0124 ( 62.83%) -0.7926* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 -0.0123 0.0086 0.0155 174. (0.01079) BD*( 1) C 15 - H 18 ( 38.87%) 0.6234* C 15 s( 24.22%)p 3.13( 75.73%)d 0.00( 0.05%) 0.0001 -0.4921 0.0009 0.0007 -0.8494 0.0056 -0.1811 -0.0193 -0.0509 -0.0027 -0.0061 -0.0025 -0.0001 -0.0183 0.0114 ( 61.13%) -0.7819* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 0.0199 0.0061 0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - P 2 109.7 264.4 117.6 255.1 11.7 75.7 89.9 7.5 2. BD ( 2) O 1 - P 2 109.7 264.4 61.5 334.5 83.0 54.1 7.0 68.7 3. BD ( 1) P 2 - F 3 135.2 182.6 140.7 183.9 5.6 48.3 354.9 6.6 4. BD ( 1) P 2 - C 4 40.9 246.6 45.2 243.4 4.7 140.7 66.5 1.7 5. BD ( 1) P 2 - O 8 112.5 340.8 119.2 337.8 7.2 70.7 165.2 5.1 6. BD ( 1) C 4 - H 5 109.7 264.3 108.7 264.1 1.0 -- -- -- 9. BD ( 1) O 8 - C 9 49.8 15.4 46.7 15.3 3.1 -- -- -- 10. BD ( 1) C 9 - H 10 26.1 238.1 28.0 237.7 2.0 -- -- -- 11. BD ( 1) C 9 - C 11 108.8 334.0 111.2 330.5 4.1 71.3 155.2 1.2 12. BD ( 1) C 9 - C 15 86.0 83.2 86.5 84.9 1.7 -- -- -- 13. BD ( 1) C 11 - H 12 154.0 58.1 154.2 54.6 1.5 -- -- -- 14. BD ( 1) C 11 - H 13 49.8 15.5 50.7 14.2 1.4 -- -- -- 15. BD ( 1) C 11 - H 14 94.0 263.3 94.7 265.0 1.9 -- -- -- 16. BD ( 1) C 15 - H 16 143.9 131.6 143.1 128.7 1.9 -- -- -- 17. BD ( 1) C 15 - H 17 34.9 144.4 35.4 141.1 2.0 -- -- -- 31. LP ( 1) O 1 -- -- 77.8 84.1 -- -- -- -- 32. LP ( 2) O 1 -- -- 38.4 200.4 -- -- -- -- 33. LP ( 1) F 3 -- -- 141.1 188.2 -- -- -- -- 34. LP ( 2) F 3 -- -- 105.0 72.9 -- -- -- -- 35. LP ( 3) F 3 -- -- 47.9 149.2 -- -- -- -- 36. LP ( 1) O 8 -- -- 154.5 276.5 -- -- -- -- 37. LP ( 2) O 8 -- -- 113.4 83.1 -- -- -- -- 158. BD*( 2) O 1 - P 2 109.7 264.4 61.5 334.5 83.0 54.1 7.0 68.7 159. BD*( 1) P 2 - F 3 135.2 182.6 140.7 183.9 5.6 48.3 354.9 6.6 160. BD*( 1) P 2 - C 4 40.9 246.6 45.2 243.4 4.7 140.7 66.5 1.7 161. BD*( 1) P 2 - O 8 112.5 340.8 119.2 337.8 7.2 70.7 165.2 5.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - P 2 / 49. RY*( 2) P 2 1.10 1.59 0.037 1. BD ( 1) O 1 - P 2 /158. BD*( 2) O 1 - P 2 2.35 1.19 0.048 1. BD ( 1) O 1 - P 2 /159. BD*( 1) P 2 - F 3 8.59 1.23 0.094 1. BD ( 1) O 1 - P 2 /160. BD*( 1) P 2 - C 4 0.62 1.06 0.023 1. BD ( 1) O 1 - P 2 /161. BD*( 1) P 2 - O 8 1.26 1.06 0.034 1. BD ( 1) O 1 - P 2 /162. BD*( 1) C 4 - H 5 0.62 1.30 0.026 2. BD ( 2) O 1 - P 2 / 57. RY*( 1) F 3 0.64 2.16 0.034 2. BD ( 2) O 1 - P 2 / 89. RY*( 1) O 8 0.69 1.52 0.029 2. BD ( 2) O 1 - P 2 /157. BD*( 1) O 1 - P 2 0.92 0.62 0.021 2. BD ( 2) O 1 - P 2 /158. BD*( 2) O 1 - P 2 2.84 0.64 0.039 2. BD ( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 23.03 0.68 0.114 2. BD ( 2) O 1 - P 2 /160. BD*( 1) P 2 - C 4 2.38 0.51 0.031 2. BD ( 2) O 1 - P 2 /161. BD*( 1) P 2 - O 8 12.04 0.52 0.072 2. BD ( 2) O 1 - P 2 /167. BD*( 1) C 9 - C 11 0.81 0.67 0.021 2. BD ( 2) O 1 - P 2 /174. BD*( 1) C 15 - H 18 1.14 0.81 0.027 3. BD ( 1) P 2 - F 3 /157. BD*( 1) O 1 - P 2 8.78 1.15 0.090 3. BD ( 1) P 2 - F 3 /158. BD*( 2) O 1 - P 2 69.95 1.17 0.257 3. BD ( 1) P 2 - F 3 /159. BD*( 1) P 2 - F 3 2.97 1.21 0.054 3. BD ( 1) P 2 - F 3 /160. BD*( 1) P 2 - C 4 6.95 1.04 0.076 3. BD ( 1) P 2 - F 3 /161. BD*( 1) P 2 - O 8 17.71 1.05 0.124 4. BD ( 1) P 2 - C 4 / 38. RY*( 1) O 1 0.70 1.91 0.033 4. BD ( 1) P 2 - C 4 / 48. RY*( 1) P 2 0.88 1.28 0.030 4. BD ( 1) P 2 - C 4 /157. BD*( 1) O 1 - P 2 2.73 0.92 0.045 4. BD ( 1) P 2 - C 4 /158. BD*( 2) O 1 - P 2 8.29 0.94 0.080 4. BD ( 1) P 2 - C 4 /159. BD*( 1) P 2 - F 3 17.67 0.98 0.120 4. BD ( 1) P 2 - C 4 /161. BD*( 1) P 2 - O 8 1.62 0.81 0.033 5. BD ( 1) P 2 - O 8 / 99. RY*( 1) C 9 2.45 1.43 0.054 5. BD ( 1) P 2 - O 8 /157. BD*( 1) O 1 - P 2 1.90 1.01 0.039 5. BD ( 1) P 2 - O 8 /158. BD*( 2) O 1 - P 2 25.28 1.03 0.146 5. BD ( 1) P 2 - O 8 /159. BD*( 1) P 2 - F 3 27.03 1.07 0.154 5. BD ( 1) P 2 - O 8 /160. BD*( 1) P 2 - C 4 0.72 0.90 0.023 5. BD ( 1) P 2 - O 8 /164. BD*( 1) C 4 - H 7 0.61 1.15 0.024 5. BD ( 1) P 2 - O 8 /167. BD*( 1) C 9 - C 11 2.77 1.06 0.049 6. BD ( 1) C 4 - H 5 /157. BD*( 1) O 1 - P 2 2.04 0.87 0.038 6. BD ( 1) C 4 - H 5 /164. BD*( 1) C 4 - H 7 0.50 1.02 0.020 7. BD ( 1) C 4 - H 6 /158. BD*( 2) O 1 - P 2 2.51 0.90 0.044 7. BD ( 1) C 4 - H 6 /159. BD*( 1) P 2 - F 3 1.02 0.94 0.028 7. BD ( 1) C 4 - H 6 /162. BD*( 1) C 4 - H 5 0.56 1.02 0.021 7. BD ( 1) C 4 - H 6 /164. BD*( 1) C 4 - H 7 0.54 1.02 0.021 8. BD ( 1) C 4 - H 7 /161. BD*( 1) P 2 - O 8 2.34 0.77 0.040 8. BD ( 1) C 4 - H 7 /162. BD*( 1) C 4 - H 5 0.57 1.01 0.021 8. BD ( 1) C 4 - H 7 /163. BD*( 1) C 4 - H 6 0.60 1.01 0.022 9. BD ( 1) O 8 - C 9 /158. BD*( 2) O 1 - P 2 4.57 1.20 0.068 9. BD ( 1) O 8 - C 9 /170. BD*( 1) C 11 - H 13 0.87 1.34 0.031 9. BD ( 1) O 8 - C 9 /174. BD*( 1) C 15 - H 18 0.68 1.36 0.027 10. BD ( 1) C 9 - H 10 /114. RY*( 2) C 11 0.63 1.38 0.026 10. BD ( 1) C 9 - H 10 /158. BD*( 2) O 1 - P 2 0.71 0.87 0.023 10. BD ( 1) C 9 - H 10 /169. BD*( 1) C 11 - H 12 2.30 1.02 0.043 10. BD ( 1) C 9 - H 10 /172. BD*( 1) C 15 - H 16 1.44 1.05 0.035 11. BD ( 1) C 9 - C 11 / 90. RY*( 2) O 8 0.95 1.85 0.037 11. BD ( 1) C 9 - C 11 /135. RY*( 1) C 15 0.89 1.45 0.032 11. BD ( 1) C 9 - C 11 /161. BD*( 1) P 2 - O 8 2.26 0.81 0.040 11. BD ( 1) C 9 - C 11 /166. BD*( 1) C 9 - H 10 0.62 1.10 0.023 11. BD ( 1) C 9 - C 11 /168. BD*( 1) C 9 - C 15 0.72 0.97 0.024 11. BD ( 1) C 9 - C 11 /169. BD*( 1) C 11 - H 12 0.53 1.09 0.022 11. BD ( 1) C 9 - C 11 /170. BD*( 1) C 11 - H 13 0.50 1.08 0.021 11. BD ( 1) C 9 - C 11 /171. BD*( 1) C 11 - H 14 0.67 1.09 0.024 11. BD ( 1) C 9 - C 11 /173. BD*( 1) C 15 - H 17 1.07 1.12 0.031 12. BD ( 1) C 9 - C 15 /113. RY*( 1) C 11 0.85 1.43 0.031 12. BD ( 1) C 9 - C 15 /166. BD*( 1) C 9 - H 10 0.59 1.08 0.023 12. BD ( 1) C 9 - C 15 /167. BD*( 1) C 9 - C 11 0.77 0.96 0.024 12. BD ( 1) C 9 - C 15 /171. BD*( 1) C 11 - H 14 1.70 1.08 0.038 12. BD ( 1) C 9 - C 15 /172. BD*( 1) C 15 - H 16 0.52 1.10 0.021 12. BD ( 1) C 9 - C 15 /173. BD*( 1) C 15 - H 17 0.61 1.11 0.023 13. BD ( 1) C 11 - H 12 /166. BD*( 1) C 9 - H 10 2.46 1.00 0.045 14. BD ( 1) C 11 - H 13 /165. BD*( 1) O 8 - C 9 4.65 0.78 0.054 15. BD ( 1) C 11 - H 14 /168. BD*( 1) C 9 - C 15 2.59 0.88 0.043 16. BD ( 1) C 15 - H 16 / 99. RY*( 1) C 9 0.52 1.23 0.023 16. BD ( 1) C 15 - H 16 /165. BD*( 1) O 8 - C 9 1.93 0.76 0.034 16. BD ( 1) C 15 - H 16 /166. BD*( 1) C 9 - H 10 1.63 0.98 0.036 17. BD ( 1) C 15 - H 17 /167. BD*( 1) C 9 - C 11 1.83 0.85 0.035 18. BD ( 1) C 15 - H 18 /165. BD*( 1) O 8 - C 9 2.61 0.76 0.040 19. CR ( 1) O 1 / 49. RY*( 2) P 2 1.76 19.63 0.167 20. CR ( 1) P 2 /159. BD*( 1) P 2 - F 3 0.88 76.54 0.239 21. CR ( 2) P 2 /157. BD*( 1) O 1 - P 2 0.57 7.97 0.061 21. CR ( 2) P 2 /159. BD*( 1) P 2 - F 3 6.19 8.03 0.206 21. CR ( 2) P 2 /161. BD*( 1) P 2 - O 8 2.82 7.87 0.139 21. CR ( 2) P 2 /165. BD*( 1) O 8 - C 9 0.76 7.93 0.070 25. CR ( 1) F 3 / 53. RY*( 6) P 2 0.54 24.94 0.104 25. CR ( 1) F 3 /158. BD*( 2) O 1 - P 2 5.42 24.85 0.338 26. CR ( 1) C 4 / 48. RY*( 1) P 2 0.66 10.78 0.076 26. CR ( 1) C 4 / 77. RY*( 1) H 5 0.53 10.78 0.067 26. CR ( 1) C 4 / 81. RY*( 1) H 6 0.64 10.77 0.074 26. CR ( 1) C 4 / 85. RY*( 1) H 7 0.62 10.73 0.073 27. CR ( 1) O 8 / 99. RY*( 1) C 9 1.59 19.73 0.158 27. CR ( 1) O 8 /100. RY*( 2) C 9 0.74 19.81 0.108 27. CR ( 1) O 8 /158. BD*( 2) O 1 - P 2 1.18 19.33 0.139 28. CR ( 1) C 9 /115. RY*( 3) C 11 0.77 11.09 0.083 28. CR ( 1) C 9 /137. RY*( 3) C 15 0.52 11.15 0.068 28. CR ( 1) C 9 /161. BD*( 1) P 2 - O 8 0.80 10.34 0.085 28. CR ( 1) C 9 /165. BD*( 1) O 8 - C 9 1.09 10.40 0.096 29. CR ( 1) C 11 /100. RY*( 2) C 9 0.94 10.86 0.090 30. CR ( 1) C 15 /145. RY*( 1) H 16 0.53 10.73 0.067 30. CR ( 1) C 15 /149. RY*( 1) H 17 0.51 10.75 0.066 31. LP ( 1) O 1 / 49. RY*( 2) P 2 1.44 1.46 0.041 31. LP ( 1) O 1 / 52. RY*( 5) P 2 2.15 1.41 0.049 31. LP ( 1) O 1 /160. BD*( 1) P 2 - C 4 0.73 0.93 0.024 32. LP ( 2) O 1 / 45. RY*( 8) O 1 0.55 2.25 0.033 32. LP ( 2) O 1 / 48. RY*( 1) P 2 8.97 0.94 0.085 32. LP ( 2) O 1 / 50. RY*( 3) P 2 4.06 0.99 0.059 32. LP ( 2) O 1 /159. BD*( 1) P 2 - F 3 0.68 0.63 0.019 32. LP ( 2) O 1 /160. BD*( 1) P 2 - C 4 12.40 0.46 0.069 32. LP ( 2) O 1 /161. BD*( 1) P 2 - O 8 14.36 0.47 0.074 32. LP ( 2) O 1 /162. BD*( 1) C 4 - H 5 0.52 0.71 0.018 33. LP ( 1) F 3 / 53. RY*( 6) P 2 2.41 1.50 0.054 33. LP ( 1) F 3 /158. BD*( 2) O 1 - P 2 13.70 1.42 0.128 34. LP ( 2) F 3 / 49. RY*( 2) P 2 0.64 1.17 0.025 34. LP ( 2) F 3 / 50. RY*( 3) P 2 0.52 1.17 0.022 34. LP ( 2) F 3 / 51. RY*( 4) P 2 1.43 1.19 0.037 34. LP ( 2) F 3 /157. BD*( 1) O 1 - P 2 7.21 0.75 0.066 34. LP ( 2) F 3 /160. BD*( 1) P 2 - C 4 4.63 0.64 0.049 35. LP ( 3) F 3 / 48. RY*( 1) P 2 0.88 1.12 0.028 35. LP ( 3) F 3 / 49. RY*( 2) P 2 0.63 1.18 0.024 35. LP ( 3) F 3 / 50. RY*( 3) P 2 2.00 1.17 0.044 35. LP ( 3) F 3 /157. BD*( 1) O 1 - P 2 3.33 0.76 0.045 35. LP ( 3) F 3 /158. BD*( 2) O 1 - P 2 2.42 0.78 0.039 35. LP ( 3) F 3 /160. BD*( 1) P 2 - C 4 1.84 0.65 0.031 35. LP ( 3) F 3 /161. BD*( 1) P 2 - O 8 6.62 0.66 0.060 36. LP ( 1) O 8 / 49. RY*( 2) P 2 0.54 1.36 0.024 36. LP ( 1) O 8 / 50. RY*( 3) P 2 1.26 1.36 0.037 36. LP ( 1) O 8 / 99. RY*( 1) C 9 2.42 1.37 0.052 36. LP ( 1) O 8 /100. RY*( 2) C 9 0.63 1.44 0.027 36. LP ( 1) O 8 /103. RY*( 5) C 9 0.60 2.55 0.035 36. LP ( 1) O 8 /157. BD*( 1) O 1 - P 2 1.35 0.94 0.032 36. LP ( 1) O 8 /159. BD*( 1) P 2 - F 3 1.27 1.00 0.033 36. LP ( 1) O 8 /160. BD*( 1) P 2 - C 4 0.70 0.83 0.022 36. LP ( 1) O 8 /166. BD*( 1) C 9 - H 10 1.46 1.12 0.036 36. LP ( 1) O 8 /167. BD*( 1) C 9 - C 11 1.03 0.99 0.029 36. LP ( 1) O 8 /168. BD*( 1) C 9 - C 15 0.70 1.00 0.024 37. LP ( 2) O 8 / 48. RY*( 1) P 2 0.82 1.01 0.026 37. LP ( 2) O 8 / 49. RY*( 2) P 2 0.85 1.06 0.027 37. LP ( 2) O 8 / 51. RY*( 4) P 2 2.12 1.08 0.044 37. LP ( 2) O 8 /102. RY*( 4) C 9 0.94 2.32 0.043 37. LP ( 2) O 8 /157. BD*( 1) O 1 - P 2 5.15 0.64 0.051 37. LP ( 2) O 8 /160. BD*( 1) P 2 - C 4 5.73 0.53 0.050 37. LP ( 2) O 8 /166. BD*( 1) C 9 - H 10 4.25 0.82 0.054 37. LP ( 2) O 8 /168. BD*( 1) C 9 - C 15 5.81 0.70 0.058 158. BD*( 2) O 1 - P 2 / 46. RY*( 9) O 1 0.69 1.57 0.118 158. BD*( 2) O 1 - P 2 / 51. RY*( 4) P 2 0.86 0.42 0.065 158. BD*( 2) O 1 - P 2 / 53. RY*( 6) P 2 9.97 0.08 0.101 158. BD*( 2) O 1 - P 2 / 55. RY*( 8) P 2 0.60 0.34 0.051 158. BD*( 2) O 1 - P 2 / 89. RY*( 1) O 8 0.68 0.88 0.087 158. BD*( 2) O 1 - P 2 /100. RY*( 2) C 9 0.56 0.48 0.058 158. BD*( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 308.96 0.04 0.268 158. BD*( 2) O 1 - P 2 /162. BD*( 1) C 4 - H 5 0.60 0.11 0.029 158. BD*( 2) O 1 - P 2 /163. BD*( 1) C 4 - H 6 0.96 0.11 0.037 158. BD*( 2) O 1 - P 2 /167. BD*( 1) C 9 - C 11 3.57 0.03 0.033 159. BD*( 1) P 2 - F 3 / 49. RY*( 2) P 2 2.00 0.36 0.087 159. BD*( 1) P 2 - F 3 / 51. RY*( 4) P 2 1.48 0.38 0.080 159. BD*( 1) P 2 - F 3 / 52. RY*( 5) P 2 1.06 0.31 0.062 159. BD*( 1) P 2 - F 3 / 53. RY*( 6) P 2 5.46 0.04 0.054 159. BD*( 1) P 2 - F 3 /163. BD*( 1) C 4 - H 6 1.55 0.08 0.038 160. BD*( 1) P 2 - C 4 / 48. RY*( 1) P 2 4.85 0.47 0.148 160. BD*( 1) P 2 - C 4 / 53. RY*( 6) P 2 0.68 0.22 0.044 160. BD*( 1) P 2 - C 4 / 54. RY*( 7) P 2 0.68 0.45 0.064 160. BD*( 1) P 2 - C 4 / 69. RY*( 3) C 4 1.22 0.84 0.118 160. BD*( 1) P 2 - C 4 /158. BD*( 2) O 1 - P 2 3.02 0.13 0.052 160. BD*( 1) P 2 - C 4 /159. BD*( 1) P 2 - F 3 11.40 0.17 0.112 161. BD*( 1) P 2 - O 8 / 48. RY*( 1) P 2 6.32 0.47 0.145 161. BD*( 1) P 2 - O 8 / 49. RY*( 2) P 2 1.29 0.52 0.073 161. BD*( 1) P 2 - O 8 / 51. RY*( 4) P 2 1.06 0.54 0.070 161. BD*( 1) P 2 - O 8 / 53. RY*( 6) P 2 1.89 0.21 0.059 161. BD*( 1) P 2 - O 8 /157. BD*( 1) O 1 - P 2 0.94 0.10 0.024 161. BD*( 1) P 2 - O 8 /158. BD*( 2) O 1 - P 2 31.14 0.13 0.145 161. BD*( 1) P 2 - O 8 /159. BD*( 1) P 2 - F 3 52.88 0.16 0.212 161. BD*( 1) P 2 - O 8 /164. BD*( 1) C 4 - H 7 0.54 0.25 0.034 161. BD*( 1) P 2 - O 8 /165. BD*( 1) O 8 - C 9 5.98 0.06 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10FO2P) 1. BD ( 1) O 1 - P 2 1.97258 -0.84833 159(g),158(g),161(g),49(g) 160(g),162(v) 2. BD ( 2) O 1 - P 2 1.93540 -0.30155 159(g),161(g),158(g),160(g) 174(r),157(g),167(r),89(v) 57(v) 3. BD ( 1) P 2 - F 3 1.89809 -0.83121 158(g),161(g),157(g),160(g) 159(g) 4. BD ( 1) P 2 - C 4 1.94678 -0.59945 159(g),158(g),157(g),161(g) 48(g),38(v) 5. BD ( 1) P 2 - O 8 1.93005 -0.69135 159(g),158(g),167(v),99(v) 157(g),160(g),164(v) 6. BD ( 1) C 4 - H 5 1.98815 -0.55422 157(v),164(g) 7. BD ( 1) C 4 - H 6 1.98223 -0.56174 158(v),159(v),162(g),164(g) 8. BD ( 1) C 4 - H 7 1.98427 -0.55727 161(v),163(g),162(g) 9. BD ( 1) O 8 - C 9 1.98434 -0.85407 158(v),170(v),174(v) 10. BD ( 1) C 9 - H 10 1.98366 -0.53292 169(v),172(v),158(r),114(v) 11. BD ( 1) C 9 - C 11 1.98328 -0.59831 161(v),173(v),90(v),135(v) 168(g),171(g),166(g),169(g) 170(g) 12. BD ( 1) C 9 - C 15 1.98903 -0.58787 171(v),113(v),167(g),173(g) 166(g),172(g) 13. BD ( 1) C 11 - H 12 1.98956 -0.50758 166(v) 14. BD ( 1) C 11 - H 13 1.98265 -0.51217 165(v) 15. BD ( 1) C 11 - H 14 1.99040 -0.50677 168(v) 16. BD ( 1) C 15 - H 16 1.98665 -0.48588 165(v),166(v),99(v) 17. BD ( 1) C 15 - H 17 1.98967 -0.48390 167(v) 18. BD ( 1) C 15 - H 18 1.98746 -0.49189 165(v) 19. CR ( 1) O 1 1.99990 -18.89354 49(v) 20. CR ( 1) P 2 2.00000 -76.15886 159(g) 21. CR ( 2) P 2 1.99897 -7.65542 159(g),161(g),165(v),157(g) 22. CR ( 3) P 2 1.99988 -4.84942 23. CR ( 4) P 2 1.99987 -4.84307 24. CR ( 5) P 2 1.99982 -4.84873 25. CR ( 1) F 3 1.99997 -24.51269 158(v),53(v) 26. CR ( 1) C 4 1.99935 -10.09902 48(v),81(v),85(v),77(v) 27. CR ( 1) O 8 1.99980 -18.98796 99(v),158(v),100(v) 28. CR ( 1) C 9 1.99919 -10.12721 165(g),161(v),115(v),137(v) 29. CR ( 1) C 11 1.99942 -10.04370 100(v) 30. CR ( 1) C 15 1.99942 -10.01653 145(v),149(v) 31. LP ( 1) O 1 1.97956 -0.71853 52(v),49(v),160(v) 32. LP ( 2) O 1 1.81187 -0.25439 161(v),160(v),48(v),50(v) 159(v),45(g),162(r) 33. LP ( 1) F 3 1.99044 -1.07844 158(v),53(v) 34. LP ( 2) F 3 1.94503 -0.43332 157(v),160(v),51(v),49(v) 50(v) 35. LP ( 3) F 3 1.93651 -0.43990 161(v),157(v),158(v),50(v) 160(v),48(v),49(v) 36. LP ( 1) O 8 1.95938 -0.62302 99(v),166(v),157(v),159(v) 50(v),167(v),160(v),168(v) 100(v),103(v),49(v) 37. LP ( 2) O 8 1.91225 -0.32422 168(v),160(v),157(v),166(v) 51(v),102(v),49(v),48(v) 38. RY*( 1) O 1 0.00079 1.30640 39. RY*( 2) O 1 0.00056 1.27813 40. RY*( 3) O 1 0.00032 1.72775 41. RY*( 4) O 1 0.00016 1.43891 42. RY*( 5) O 1 0.00005 1.97271 43. RY*( 6) O 1 0.00005 2.01674 44. RY*( 7) O 1 0.00005 1.93525 45. RY*( 8) O 1 0.00001 1.99760 46. RY*( 9) O 1 0.00001 1.90725 47. RY*( 10) O 1 0.00000 3.80457 48. RY*( 1) P 2 0.04988 0.68230 49. RY*( 2) P 2 0.02432 0.73751 50. RY*( 3) P 2 0.01324 0.73469 51. RY*( 4) P 2 0.00928 0.75696 52. RY*( 5) P 2 0.00547 0.68698 53. RY*( 6) P 2 0.00368 0.42291 54. RY*( 7) P 2 0.00126 0.65850 55. RY*( 8) P 2 0.00056 0.67836 56. RY*( 9) P 2 0.00004 3.25694 57. RY*( 1) F 3 0.00096 1.85915 58. RY*( 2) F 3 0.00017 1.39648 59. RY*( 3) F 3 0.00008 1.41430 60. RY*( 4) F 3 0.00007 2.22015 61. RY*( 5) F 3 0.00002 1.93316 62. RY*( 6) F 3 0.00001 1.87507 63. RY*( 7) F 3 0.00001 1.67877 64. RY*( 8) F 3 0.00001 1.96372 65. RY*( 9) F 3 0.00001 1.75810 66. RY*( 10) F 3 0.00000 4.19511 67. RY*( 1) C 4 0.00293 0.67746 68. RY*( 2) C 4 0.00164 0.64766 69. RY*( 3) C 4 0.00092 1.04491 70. RY*( 4) C 4 0.00018 0.93053 71. RY*( 5) C 4 0.00011 2.15177 72. RY*( 6) C 4 0.00011 2.04229 73. RY*( 7) C 4 0.00000 4.07144 74. RY*( 8) C 4 0.00001 2.29127 75. RY*( 9) C 4 0.00001 2.31356 76. RY*( 10) C 4 0.00001 2.29086 77. RY*( 1) H 5 0.00098 0.67768 78. RY*( 2) H 5 0.00013 2.20119 79. RY*( 3) H 5 0.00007 2.29784 80. RY*( 4) H 5 0.00000 3.03007 81. RY*( 1) H 6 0.00046 0.66823 82. RY*( 2) H 6 0.00015 2.25882 83. RY*( 3) H 6 0.00008 2.27751 84. RY*( 4) H 6 0.00001 3.02064 85. RY*( 1) H 7 0.00060 0.63441 86. RY*( 2) H 7 0.00013 2.25559 87. RY*( 3) H 7 0.00007 2.29521 88. RY*( 4) H 7 0.00000 3.02191 89. RY*( 1) O 8 0.00256 1.21853 90. RY*( 2) O 8 0.00156 1.25450 91. RY*( 3) O 8 0.00125 1.26850 92. RY*( 4) O 8 0.00066 1.38003 93. RY*( 5) O 8 0.00010 2.15492 94. RY*( 6) O 8 0.00006 2.35248 95. RY*( 7) O 8 0.00006 2.16991 96. RY*( 8) O 8 0.00001 2.01168 97. RY*( 9) O 8 0.00001 3.68674 98. RY*( 10) O 8 0.00002 1.96944 99. RY*( 1) C 9 0.00470 0.74218 100. RY*( 2) C 9 0.00289 0.81875 101. RY*( 3) C 9 0.00227 1.20974 102. RY*( 4) C 9 0.00144 1.99923 103. RY*( 5) C 9 0.00117 1.92684 104. RY*( 6) C 9 0.00068 2.31628 105. RY*( 7) C 9 0.00031 1.60189 106. RY*( 8) C 9 0.00025 2.09048 107. RY*( 9) C 9 0.00013 2.22980 108. RY*( 10) C 9 0.00002 4.18303 109. RY*( 1) H 10 0.00236 0.66992 110. RY*( 2) H 10 0.00013 2.39426 111. RY*( 3) H 10 0.00010 2.48546 112. RY*( 4) H 10 0.00001 2.98914 113. RY*( 1) C 11 0.00193 0.84064 114. RY*( 2) C 11 0.00160 0.84777 115. RY*( 3) C 11 0.00063 0.96678 116. RY*( 4) C 11 0.00013 1.26999 117. RY*( 5) C 11 0.00006 2.21721 118. RY*( 6) C 11 0.00004 2.27100 119. RY*( 7) C 11 0.00002 2.35944 120. RY*( 8) C 11 0.00000 2.23866 121. RY*( 9) C 11 0.00000 3.79186 122. RY*( 10) C 11 0.00000 2.27993 123. RY*( 1) H 12 0.00135 0.66495 124. RY*( 2) H 12 0.00007 2.33350 125. RY*( 3) H 12 0.00008 2.34790 126. RY*( 4) H 12 0.00001 3.06008 127. RY*( 1) H 13 0.00065 0.68597 128. RY*( 2) H 13 0.00008 2.35119 129. RY*( 3) H 13 0.00008 2.29217 130. RY*( 4) H 13 0.00001 3.05030 131. RY*( 1) H 14 0.00134 0.65997 132. RY*( 2) H 14 0.00007 2.30820 133. RY*( 3) H 14 0.00007 2.35647 134. RY*( 4) H 14 0.00001 3.06102 135. RY*( 1) C 15 0.00267 0.84854 136. RY*( 2) C 15 0.00147 0.90390 137. RY*( 3) C 15 0.00074 1.02006 138. RY*( 4) C 15 0.00029 1.41945 139. RY*( 5) C 15 0.00011 2.13544 140. RY*( 6) C 15 0.00007 2.09237 141. RY*( 7) C 15 0.00001 2.36274 142. RY*( 8) C 15 0.00001 2.16245 143. RY*( 9) C 15 0.00001 2.42845 144. RY*( 10) C 15 0.00000 4.13336 145. RY*( 1) H 16 0.00171 0.71017 146. RY*( 2) H 16 0.00011 2.44268 147. RY*( 3) H 16 0.00009 2.35910 148. RY*( 4) H 16 0.00001 3.06642 149. RY*( 1) H 17 0.00088 0.73553 150. RY*( 2) H 17 0.00013 2.41456 151. RY*( 3) H 17 0.00007 2.33268 152. RY*( 4) H 17 0.00001 3.06801 153. RY*( 1) H 18 0.00103 0.67307 154. RY*( 2) H 18 0.00010 2.32116 155. RY*( 3) H 18 0.00008 2.39191 156. RY*( 4) H 18 0.00001 3.09902 157. BD*( 1) O 1 - P 2 0.09475 0.31704 158. BD*( 2) O 1 - P 2 0.12290 0.34127 159(g),161(g),53(g),167(r) 160(g),163(v),51(g),46(g) 89(v),55(g),162(v),100(r) 159. BD*( 1) P 2 - F 3 0.12882 0.37804 158(g),161(g),157(g),160(g) 53(g),49(g),163(v),51(g) 52(g),167(r),165(v) 160. BD*( 1) P 2 - C 4 0.11696 0.20752 159(g),48(g),158(g),69(g) 54(g),161(g),53(g) 161. BD*( 1) P 2 - O 8 0.17506 0.21540 159(g),158(g),165(g),48(g) 53(g),49(g),51(g),160(g) 157(g),164(v) 162. BD*( 1) C 4 - H 5 0.00872 0.45422 163. BD*( 1) C 4 - H 6 0.00570 0.45586 164. BD*( 1) C 4 - H 7 0.00523 0.46121 165. BD*( 1) O 8 - C 9 0.03527 0.27204 166. BD*( 1) C 9 - H 10 0.02669 0.49709 167. BD*( 1) C 9 - C 11 0.02055 0.36821 168. BD*( 1) C 9 - C 15 0.02294 0.37306 169. BD*( 1) C 11 - H 12 0.00707 0.49147 170. BD*( 1) C 11 - H 13 0.00380 0.48532 171. BD*( 1) C 11 - H 14 0.00669 0.49341 172. BD*( 1) C 15 - H 16 0.00660 0.51335 173. BD*( 1) C 15 - H 17 0.00633 0.51787 174. BD*( 1) C 15 - H 18 0.01079 0.50758 ------------------------------- Total Lewis 73.03488 ( 98.6958%) Valence non-Lewis 0.80488 ( 1.0877%) Rydberg non-Lewis 0.16025 ( 0.2165%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 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 8 -0.030430018 -0.003447136 0.016094050 2 15 0.055899134 0.018117343 -0.012376714 3 9 -0.009599371 -0.011588167 -0.034148712 4 6 -0.015895674 0.023861114 0.006425145 5 1 -0.017400995 -0.005045941 -0.000313728 6 1 0.006650011 -0.003290905 -0.012112258 7 1 0.006873190 -0.005103949 0.012316451 8 8 -0.016760901 -0.018991983 0.056573743 9 6 0.022590187 0.024833892 -0.023384241 10 1 -0.004022479 -0.018511752 -0.003299049 11 6 -0.001455207 -0.011603773 0.027333487 12 1 0.000789047 0.016411961 -0.000167019 13 1 0.007470707 -0.005431419 -0.012409533 14 1 -0.017181075 -0.002109302 -0.003687403 15 6 -0.009917741 -0.008356521 -0.012034146 16 1 0.003849536 0.009825717 0.006797928 17 1 0.011867045 -0.004537256 0.004406364 18 1 0.006674602 0.004968077 -0.016014365 ------------------------------------------------------------------- Cartesian Forces: Max 0.056573743 RMS 0.017418254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082947747 RMS 0.015686303 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00900 0.01295 0.01958 Eigenvalues --- 0.04530 0.04906 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.06152 0.06152 0.06926 0.08315 Eigenvalues --- 0.08966 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17397 0.19695 0.21420 0.24602 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.34713 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.45828 0.75109 RFO step: Lambda=-7.43353254D-02 EMin= 2.36824036D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.22371065 RMS(Int)= 0.01422568 Iteration 2 RMS(Cart)= 0.02986451 RMS(Int)= 0.00109116 Iteration 3 RMS(Cart)= 0.00049111 RMS(Int)= 0.00106637 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00106637 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84366 -0.03043 0.00000 -0.02683 -0.02683 2.81683 R2 3.08025 -0.03036 0.00000 -0.04147 -0.04147 3.03878 R3 3.43930 -0.00344 0.00000 -0.00781 -0.00781 3.43149 R4 3.23143 -0.02733 0.00000 -0.04718 -0.04718 3.18425 R5 2.02201 0.01740 0.00000 0.02835 0.02835 2.05036 R6 2.02201 0.01375 0.00000 0.02241 0.02241 2.04442 R7 2.02201 0.01469 0.00000 0.02393 0.02393 2.04594 R8 2.70231 0.03460 0.00000 0.05199 0.05199 2.75429 R9 2.02201 0.01889 0.00000 0.03078 0.03078 2.05279 R10 2.91018 -0.00575 0.00000 -0.01163 -0.01163 2.89854 R11 2.91018 0.01173 0.00000 0.02375 0.02375 2.93392 R12 2.02201 0.01639 0.00000 0.02671 0.02671 2.04872 R13 2.02201 0.01546 0.00000 0.02519 0.02519 2.04720 R14 2.02201 0.01728 0.00000 0.02814 0.02814 2.05015 R15 2.02201 0.01223 0.00000 0.01993 0.01993 2.04194 R16 2.02201 0.01138 0.00000 0.01854 0.01854 2.04055 R17 2.02201 0.01801 0.00000 0.02935 0.02935 2.05135 A1 1.91063 0.00500 0.00000 0.02206 0.02410 1.93474 A2 1.91063 0.00560 0.00000 0.03799 0.03710 1.94773 A3 1.91063 0.02631 0.00000 0.10256 0.10222 2.01285 A4 1.91063 -0.00939 0.00000 -0.05074 -0.05441 1.85622 A5 1.91063 -0.01641 0.00000 -0.08153 -0.08565 1.82499 A6 1.91063 -0.01111 0.00000 -0.03034 -0.03361 1.87702 A7 1.91063 0.00940 0.00000 0.03131 0.03142 1.94206 A8 1.91063 -0.00593 0.00000 -0.01962 -0.01970 1.89093 A9 1.91063 -0.00489 0.00000 -0.01610 -0.01620 1.89443 A10 1.91063 -0.00074 0.00000 -0.00050 -0.00036 1.91028 A11 1.91063 -0.00090 0.00000 -0.00034 -0.00026 1.91037 A12 1.91063 0.00305 0.00000 0.00524 0.00492 1.91556 A13 1.91114 0.08295 0.00000 0.18609 0.18609 2.09723 A14 1.91063 -0.00233 0.00000 -0.00625 -0.00949 1.90114 A15 1.91063 -0.02072 0.00000 -0.06935 -0.06908 1.84156 A16 1.91063 0.02690 0.00000 0.08953 0.08876 1.99939 A17 1.91063 0.00243 0.00000 -0.01319 -0.01378 1.89685 A18 1.91063 -0.00003 0.00000 0.01537 0.01434 1.92497 A19 1.91063 -0.00624 0.00000 -0.01611 -0.01462 1.89602 A20 1.91063 0.00073 0.00000 0.00201 0.00198 1.91261 A21 1.91063 -0.00182 0.00000 -0.00618 -0.00618 1.90446 A22 1.91063 0.00557 0.00000 0.01807 0.01805 1.92868 A23 1.91063 -0.00025 0.00000 -0.00235 -0.00235 1.90828 A24 1.91063 -0.00262 0.00000 -0.00709 -0.00714 1.90349 A25 1.91063 -0.00160 0.00000 -0.00446 -0.00444 1.90619 A26 1.91063 0.00194 0.00000 0.00538 0.00530 1.91593 A27 1.91063 0.00973 0.00000 0.03153 0.03141 1.94204 A28 1.91063 -0.00075 0.00000 -0.00299 -0.00302 1.90762 A29 1.91063 -0.00514 0.00000 -0.01463 -0.01481 1.89583 A30 1.91063 -0.00194 0.00000 -0.00865 -0.00864 1.90199 A31 1.91063 -0.00384 0.00000 -0.01064 -0.01069 1.89994 D1 3.13957 -0.00820 0.00000 -0.03622 -0.03651 3.10306 D2 -1.04922 -0.00698 0.00000 -0.02966 -0.03010 -1.07932 D3 1.04518 -0.00986 0.00000 -0.04511 -0.04531 0.99987 D4 1.04518 -0.01200 0.00000 -0.05543 -0.05408 0.99109 D5 3.13957 -0.01078 0.00000 -0.04888 -0.04767 3.09190 D6 -1.04922 -0.01366 0.00000 -0.06432 -0.06288 -1.11210 D7 -1.04922 0.02065 0.00000 0.09407 0.09306 -0.95616 D8 1.04518 0.02187 0.00000 0.10063 0.09947 1.14465 D9 3.13957 0.01899 0.00000 0.08518 0.08426 -3.05935 D10 0.85020 0.00202 0.00000 0.02229 0.02410 0.87430 D11 2.94460 0.01420 0.00000 0.06219 0.05893 3.00352 D12 -1.24419 -0.01415 0.00000 -0.06847 -0.06702 -1.31121 D13 0.91201 -0.00472 0.00000 -0.06789 -0.06826 0.84375 D14 3.00641 -0.01586 0.00000 -0.13034 -0.12889 2.87751 D15 -1.18238 -0.01972 0.00000 -0.13772 -0.13879 -1.32117 D16 1.04575 0.01094 0.00000 0.04371 0.04356 1.08931 D17 3.14014 0.00996 0.00000 0.03828 0.03812 -3.10492 D18 -1.04865 0.01029 0.00000 0.04010 0.03991 -1.00874 D19 3.14014 -0.00312 0.00000 -0.01448 -0.01416 3.12598 D20 -1.04865 -0.00410 0.00000 -0.01991 -0.01960 -1.06825 D21 1.04575 -0.00377 0.00000 -0.01810 -0.01781 1.02794 D22 -1.04865 -0.00549 0.00000 -0.01360 -0.01373 -1.06238 D23 1.04575 -0.00647 0.00000 -0.01903 -0.01917 1.02658 D24 3.14014 -0.00614 0.00000 -0.01722 -0.01738 3.12277 D25 -0.36137 0.00743 0.00000 0.02274 0.02331 -0.33806 D26 1.73303 0.00828 0.00000 0.02742 0.02807 1.76110 D27 -2.45576 0.00908 0.00000 0.03187 0.03251 -2.42325 D28 -2.45576 -0.00616 0.00000 -0.03385 -0.03447 -2.49024 D29 -0.36137 -0.00531 0.00000 -0.02916 -0.02971 -0.39108 D30 1.73303 -0.00451 0.00000 -0.02472 -0.02528 1.70775 D31 1.73303 -0.00530 0.00000 -0.01724 -0.01733 1.71570 D32 -2.45576 -0.00445 0.00000 -0.01255 -0.01257 -2.46833 D33 -0.36137 -0.00365 0.00000 -0.00810 -0.00813 -0.36950 Item Value Threshold Converged? Maximum Force 0.082948 0.000450 NO RMS Force 0.015686 0.000300 NO Maximum Displacement 0.761639 0.001800 NO RMS Displacement 0.239709 0.001200 NO Predicted change in Energy=-4.133844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.522980 -1.214984 -0.339825 2 15 0 -1.980033 -1.139488 -0.645110 3 9 0 -2.765202 -0.336780 0.505979 4 6 0 -2.733181 -2.790008 -0.722120 5 1 0 -3.800601 -2.727401 -0.906299 6 1 0 -2.261124 -3.342586 -1.523517 7 1 0 -2.558806 -3.292375 0.220952 8 8 0 -2.377086 -0.332957 -2.070309 9 6 0 -1.706495 -0.677171 -3.317770 10 1 0 -1.716760 -1.756840 -3.437062 11 6 0 -2.559962 -0.052031 -4.428387 12 1 0 -2.572697 1.025946 -4.313713 13 1 0 -2.131212 -0.305379 -5.390464 14 1 0 -3.577506 -0.425389 -4.381451 15 6 0 -0.256785 -0.135493 -3.441805 16 1 0 -0.109114 0.676741 -2.744630 17 1 0 0.468962 -0.906844 -3.231320 18 1 0 -0.096067 0.231631 -4.450648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.490604 0.000000 3 F 2.552290 1.608054 0.000000 4 C 2.740774 1.815869 2.743644 0.000000 5 H 3.653916 2.429847 2.963385 1.085001 0.000000 6 H 2.991482 2.388358 3.661669 1.081858 1.769011 7 H 2.962197 2.391644 2.976471 1.082665 1.769731 8 O 2.685191 1.685032 2.605361 2.825158 3.019052 9 C 3.249324 2.726109 3.982183 3.500795 3.795249 10 H 3.363272 2.871486 4.320113 3.077574 3.418939 11 C 4.713607 3.978953 4.946835 4.611175 4.593679 12 H 5.001488 4.301047 5.012336 5.242785 5.215920 13 H 5.377987 4.820475 5.930512 5.322517 5.362908 14 H 5.127214 4.125785 4.955266 4.437906 4.174411 15 C 3.295214 3.434980 4.681631 4.536042 5.070050 16 H 3.087555 3.347688 4.318390 4.795271 5.347403 17 H 3.072400 3.569339 4.975158 4.482868 5.191273 18 H 4.378791 4.462220 5.658226 5.476001 5.919615 6 7 8 9 10 6 H 0.000000 7 H 1.770398 0.000000 8 O 3.061094 3.747139 0.000000 9 C 3.260582 4.481995 1.457510 0.000000 10 H 2.544126 4.055611 2.081223 1.086288 0.000000 11 C 4.399469 5.667114 2.381785 1.533844 2.144782 12 H 5.192913 6.261890 2.630160 2.154719 3.040566 13 H 4.918819 6.371261 3.329361 2.148179 2.468661 14 H 4.290768 5.517198 2.605942 2.166909 2.475280 15 C 4.240596 5.355464 2.532917 1.552565 2.181815 16 H 4.719879 5.527165 2.572527 2.170989 2.997716 17 H 4.037672 5.174584 3.126864 2.189255 2.354188 18 H 5.102019 6.348822 3.344819 2.168596 2.758263 11 12 13 14 15 11 C 0.000000 12 H 1.084134 0.000000 13 H 1.083330 1.768255 0.000000 14 H 1.084893 1.766522 1.767562 0.000000 15 C 2.506978 2.733608 2.709172 3.463259 0.000000 16 H 3.061504 2.941634 3.471869 3.990441 1.080547 17 H 3.367203 3.762837 3.432866 4.234206 1.079813 18 H 2.480270 2.604493 2.305092 3.543568 1.085529 16 17 18 16 H 0.000000 17 H 1.754645 0.000000 18 H 1.763175 1.761291 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.177322 1.532138 0.312813 2 15 0 -1.087596 0.090415 -0.055001 3 9 0 -2.048632 -0.243503 -1.300291 4 6 0 -1.625757 -0.981862 1.308078 5 1 0 -1.594991 -2.027936 1.021704 6 1 0 -0.966072 -0.819277 2.149980 7 1 0 -2.638524 -0.711855 1.579302 8 8 0 0.436972 -0.435392 -0.543419 9 6 0 1.609398 -0.138329 0.269912 10 1 0 1.395239 -0.394474 1.303617 11 6 0 2.714127 -1.067933 -0.247859 12 1 0 2.928645 -0.835089 -1.284735 13 1 0 3.608603 -0.920739 0.345310 14 1 0 2.403626 -2.104851 -0.174482 15 6 0 2.108532 1.328481 0.170940 16 1 0 1.718882 1.787477 -0.726321 17 1 0 1.788008 1.909657 1.022700 18 1 0 3.193222 1.336273 0.128972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7700464 1.0645025 0.9896445 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.6816816336 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998691 0.047842 0.007874 0.016308 Ang= 5.86 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=118699264. 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) = -750.180886288 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0068 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 8 -0.013310945 0.003049049 -0.004966089 2 15 0.029287506 0.008720069 -0.015501022 3 9 -0.002962158 -0.006061268 -0.022599729 4 6 -0.010234081 0.015135927 0.001689860 5 1 -0.005564928 -0.001373142 -0.001162164 6 1 0.003826426 -0.002931064 -0.004276625 7 1 0.002188556 -0.002939777 0.004786624 8 8 0.000696022 -0.013018237 0.038615090 9 6 0.004426284 0.013832729 -0.013305275 10 1 0.000186930 -0.007191556 0.000956693 11 6 -0.000919677 -0.007951172 0.012338031 12 1 -0.000380100 0.006484512 -0.000285142 13 1 0.001578441 -0.001073363 -0.006395873 14 1 -0.006160410 -0.000643600 -0.000858820 15 6 -0.012837194 -0.007380071 0.006921476 16 1 0.001388919 0.006216686 0.004490711 17 1 0.006633211 -0.004255188 0.003688271 18 1 0.002157200 0.001379466 -0.004136018 ------------------------------------------------------------------- Cartesian Forces: Max 0.038615090 RMS 0.009870890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041296144 RMS 0.007172283 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-4.13D-02 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.0454D-01 1.3096D+00 Trust test= 6.15D-01 RLast= 4.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00900 0.01479 0.01959 Eigenvalues --- 0.04592 0.04748 0.05503 0.05607 0.05696 Eigenvalues --- 0.05734 0.06018 0.06304 0.07135 0.08526 Eigenvalues --- 0.08777 0.15865 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16788 0.17603 0.19684 0.21324 0.24566 Eigenvalues --- 0.24976 0.28148 0.28492 0.29580 0.34999 Eigenvalues --- 0.37145 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38855 Eigenvalues --- 0.45125 0.50977 0.74267 RFO step: Lambda=-9.22782143D-02 EMin= 2.36692332D-03 Quartic linear search produced a step of 1.54394. Iteration 1 RMS(Cart)= 0.28466688 RMS(Int)= 0.05301848 Iteration 2 RMS(Cart)= 0.17232627 RMS(Int)= 0.01267816 Iteration 3 RMS(Cart)= 0.01251811 RMS(Int)= 0.00949419 Iteration 4 RMS(Cart)= 0.00036501 RMS(Int)= 0.00949361 Iteration 5 RMS(Cart)= 0.00000627 RMS(Int)= 0.00949361 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00949361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 -0.01418 -0.04142 -0.00521 -0.04662 2.77021 R2 3.03878 -0.01776 -0.06403 -0.03143 -0.09546 2.94332 R3 3.43149 -0.00316 -0.01205 -0.01645 -0.02850 3.40300 R4 3.18425 -0.04130 -0.07285 -0.17329 -0.24613 2.93812 R5 2.05036 0.00559 0.04377 0.00214 0.04591 2.09626 R6 2.04442 0.00634 0.03460 0.01103 0.04563 2.09005 R7 2.04594 0.00589 0.03695 0.00749 0.04444 2.09038 R8 2.75429 -0.00459 0.08026 -0.06983 0.01044 2.76473 R9 2.05279 0.00704 0.04752 0.00705 0.05457 2.10736 R10 2.89854 -0.00150 -0.01796 -0.00071 -0.01867 2.87987 R11 2.93392 -0.00477 0.03666 -0.04556 -0.00890 2.92502 R12 2.04872 0.00642 0.04124 0.00764 0.04888 2.09760 R13 2.04720 0.00656 0.03889 0.00964 0.04853 2.09573 R14 2.05015 0.00596 0.04345 0.00412 0.04758 2.09773 R15 2.04194 0.00776 0.03077 0.02019 0.05096 2.09290 R16 2.04055 0.00822 0.02863 0.02365 0.05228 2.09283 R17 2.05135 0.00463 0.04531 -0.00345 0.04186 2.09321 A1 1.93474 0.00697 0.03721 0.08313 0.14311 2.07784 A2 1.94773 0.00911 0.05728 0.12521 0.16185 2.10958 A3 2.01285 0.00177 0.15782 0.05267 0.19034 2.20319 A4 1.85622 -0.00640 -0.08400 -0.09212 -0.20415 1.65207 A5 1.82499 -0.01190 -0.13223 -0.18713 -0.35548 1.46951 A6 1.87702 -0.00163 -0.05190 -0.01353 -0.08851 1.78851 A7 1.94206 0.00318 0.04851 0.02794 0.07692 2.01898 A8 1.89093 -0.00175 -0.03041 -0.01529 -0.04626 1.84468 A9 1.89443 -0.00085 -0.02502 -0.00622 -0.03219 1.86224 A10 1.91028 -0.00028 -0.00055 0.00307 0.00336 1.91363 A11 1.91037 -0.00030 -0.00040 0.00636 0.00606 1.91644 A12 1.91556 -0.00004 0.00760 -0.01665 -0.01155 1.90401 A13 2.09723 -0.00842 0.28732 -0.17060 0.11672 2.21395 A14 1.90114 0.00291 -0.01465 0.00448 -0.02278 1.87836 A15 1.84156 -0.00237 -0.10665 -0.00360 -0.11302 1.72853 A16 1.99939 -0.00961 0.13704 -0.09805 0.04111 2.04050 A17 1.89685 -0.00331 -0.02128 -0.04774 -0.07488 1.82197 A18 1.92497 -0.00182 0.02214 0.01628 0.03854 1.96351 A19 1.89602 0.01441 -0.02257 0.12894 0.10919 2.00521 A20 1.91261 0.00065 0.00305 0.00418 0.00700 1.91961 A21 1.90446 0.00120 -0.00954 0.01132 0.00167 1.90612 A22 1.92868 0.00222 0.02787 0.01761 0.04514 1.97382 A23 1.90828 -0.00113 -0.00363 -0.01403 -0.01764 1.89064 A24 1.90349 -0.00149 -0.01102 -0.00947 -0.02092 1.88257 A25 1.90619 -0.00149 -0.00686 -0.00999 -0.01707 1.88912 A26 1.91593 -0.00022 0.00818 -0.00690 0.00109 1.91702 A27 1.94204 0.00182 0.04850 0.01160 0.05931 2.00135 A28 1.90762 0.00182 -0.00466 0.01755 0.01231 1.91993 A29 1.89583 -0.00154 -0.02286 -0.01089 -0.03416 1.86167 A30 1.90199 -0.00091 -0.01334 -0.01233 -0.02559 1.87640 A31 1.89994 -0.00104 -0.01650 0.00034 -0.01723 1.88272 D1 3.10306 0.00092 -0.05637 -0.00715 -0.06794 3.03512 D2 -1.07932 0.00140 -0.04647 0.00388 -0.04815 -1.12747 D3 0.99987 -0.00013 -0.06995 -0.02827 -0.10208 0.89779 D4 0.99109 -0.00880 -0.08350 -0.12261 -0.19082 0.80028 D5 3.09190 -0.00832 -0.07360 -0.11157 -0.17103 2.92087 D6 -1.11210 -0.00985 -0.09708 -0.14373 -0.22496 -1.33706 D7 -0.95616 0.00837 0.14368 0.13823 0.27163 -0.68453 D8 1.14465 0.00885 0.15358 0.14926 0.29141 1.43606 D9 -3.05935 0.00732 0.13010 0.11711 0.23748 -2.82187 D10 0.87430 0.00218 0.03720 0.04337 0.09954 0.97384 D11 3.00352 0.00346 0.09098 0.04498 0.10047 3.10399 D12 -1.31121 -0.00982 -0.10347 -0.14911 -0.23605 -1.54726 D13 0.84375 -0.00113 -0.10539 -0.18694 -0.29398 0.54977 D14 2.87751 -0.00480 -0.19900 -0.24212 -0.43693 2.44058 D15 -1.32117 0.00593 -0.21428 -0.14103 -0.35786 -1.67903 D16 1.08931 -0.00151 0.06725 0.00383 0.06707 1.15637 D17 -3.10492 -0.00177 0.05885 -0.00390 0.05076 -3.05417 D18 -1.00874 -0.00148 0.06162 0.00182 0.05925 -0.94949 D19 3.12598 -0.00095 -0.02186 -0.01578 -0.03345 3.09254 D20 -1.06825 -0.00121 -0.03026 -0.02352 -0.04976 -1.11801 D21 1.02794 -0.00092 -0.02749 -0.01780 -0.04127 0.98667 D22 -1.06238 0.00335 -0.02119 0.05143 0.03041 -1.03197 D23 1.02658 0.00310 -0.02959 0.04369 0.01409 1.04067 D24 3.12277 0.00339 -0.02683 0.04941 0.02259 -3.13783 D25 -0.33806 -0.00240 0.03599 -0.05314 -0.01749 -0.35554 D26 1.76110 -0.00331 0.04335 -0.06385 -0.02088 1.74023 D27 -2.42325 -0.00226 0.05019 -0.04460 0.00568 -2.41757 D28 -2.49024 0.00231 -0.05323 0.00089 -0.05206 -2.54230 D29 -0.39108 0.00140 -0.04587 -0.00983 -0.05545 -0.44653 D30 1.70775 0.00245 -0.03902 0.00942 -0.02890 1.67886 D31 1.71570 -0.00137 -0.02676 -0.02918 -0.05627 1.65943 D32 -2.46833 -0.00228 -0.01940 -0.03990 -0.05966 -2.52799 D33 -0.36950 -0.00123 -0.01255 -0.02064 -0.03311 -0.40261 Item Value Threshold Converged? Maximum Force 0.041296 0.000450 NO RMS Force 0.007172 0.000300 NO Maximum Displacement 1.118175 0.001800 NO RMS Displacement 0.427935 0.001200 NO Predicted change in Energy=-2.174165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.451339 -1.685944 -0.077896 2 15 0 -1.748216 -1.366003 -0.681803 3 9 0 -2.674586 -0.329543 0.020707 4 6 0 -3.028550 -2.622315 -0.840744 5 1 0 -4.010362 -2.263743 -1.212233 6 1 0 -2.620945 -3.378344 -1.537541 7 1 0 -3.150519 -3.080075 0.158865 8 8 0 -1.983167 -0.485787 -1.941714 9 6 0 -1.399175 -0.679926 -3.269015 10 1 0 -1.253232 -1.775594 -3.416674 11 6 0 -2.618397 -0.342310 -4.118708 12 1 0 -2.879285 0.729909 -3.998770 13 1 0 -2.381409 -0.526203 -5.186382 14 1 0 -3.513770 -0.942376 -3.853224 15 6 0 -0.127187 0.137152 -3.601102 16 1 0 -0.054489 1.010941 -2.924495 17 1 0 0.822280 -0.423683 -3.498726 18 1 0 -0.184304 0.522436 -4.638046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.465933 0.000000 3 F 2.606218 1.557540 0.000000 4 C 2.846181 1.800788 2.474711 0.000000 5 H 3.779844 2.490902 2.654349 1.109294 0.000000 6 H 3.114799 2.354454 3.424354 1.106005 1.810701 7 H 3.047168 2.368800 2.794821 1.106181 1.812633 8 O 2.694567 1.554785 2.086521 2.621014 2.793347 9 C 3.477601 2.699296 3.545661 3.510590 3.682000 10 H 3.434896 2.809322 3.990852 3.241004 3.563652 11 C 4.778038 3.690186 4.139816 4.013938 3.751941 12 H 5.206200 4.083434 4.161795 4.607908 4.243357 13 H 5.582723 4.625735 5.219042 4.867961 4.633183 14 H 4.917772 3.654387 4.010877 3.483198 2.994569 15 C 3.980168 3.661901 4.452476 4.863347 5.152673 16 H 3.941294 3.680793 4.163654 5.136887 5.413346 17 H 3.862316 3.928164 4.962191 5.169888 5.654051 18 H 5.073777 4.654448 5.350827 5.691986 5.842748 6 7 8 9 10 6 H 0.000000 7 H 1.802000 0.000000 8 O 2.989482 3.536307 0.000000 9 C 3.431062 4.536329 1.463033 0.000000 10 H 2.823223 4.252745 2.090912 1.115164 0.000000 11 C 3.984963 5.106480 2.272312 1.523963 2.100197 12 H 4.796054 5.645837 2.551945 2.170461 3.043095 13 H 4.637470 5.973730 3.269265 2.159793 2.442463 14 H 3.477566 4.560544 2.491001 2.209455 2.448440 15 C 4.778685 5.799003 2.566376 1.547854 2.227238 16 H 5.270309 5.985725 2.631701 2.187671 3.073109 17 H 4.942880 6.018099 3.209155 2.247953 2.478335 18 H 5.546750 6.692299 3.394500 2.189939 2.813414 11 12 13 14 15 11 C 0.000000 12 H 1.110001 0.000000 13 H 1.109012 1.798921 0.000000 14 H 1.110070 1.794518 1.797985 0.000000 15 C 2.589193 2.843156 2.834548 3.563410 0.000000 16 H 3.135451 3.035212 3.590752 4.079780 1.107515 17 H 3.497035 3.909271 3.622474 4.381329 1.107478 18 H 2.634826 2.777524 2.495513 3.721151 1.107681 16 17 18 16 H 0.000000 17 H 1.776686 0.000000 18 H 1.786546 1.790643 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.496472 1.577549 0.503536 2 15 0 -1.081594 0.248809 0.043876 3 9 0 -1.516353 -0.231364 -1.372581 4 6 0 -1.651006 -1.238888 0.883734 5 1 0 -1.371719 -2.198904 0.403211 6 1 0 -1.218521 -1.192449 1.900615 7 1 0 -2.752198 -1.161890 0.955043 8 8 0 0.343004 -0.156764 -0.428761 9 6 0 1.590482 -0.013518 0.322068 10 1 0 1.347553 -0.124755 1.404752 11 6 0 2.250280 -1.334279 -0.055716 12 1 0 2.487368 -1.343431 -1.140063 13 1 0 3.198229 -1.443468 0.509418 14 1 0 1.612981 -2.216977 0.160960 15 6 0 2.441808 1.246317 0.032398 16 1 0 2.164617 1.668778 -0.953138 17 1 0 2.325861 2.062589 0.771833 18 1 0 3.515281 0.976575 -0.010637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6768922 1.1772132 1.0256114 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.7369104427 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 3.76D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.026627 0.026613 0.021062 Ang= -4.94 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=118699264. 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) = -750.157827391 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0064 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 8 0.009480719 -0.003540107 -0.002162323 2 15 -0.039014053 -0.002349219 0.013363462 3 9 -0.011320905 0.020417905 0.060461600 4 6 0.009106852 -0.028639761 0.000385741 5 1 0.015106580 0.002616728 0.004251494 6 1 -0.008978571 -0.001947795 0.005994554 7 1 -0.001445407 -0.001075047 -0.009325647 8 8 0.046507107 0.019596829 -0.062998762 9 6 -0.021446389 -0.020504523 -0.006313952 10 1 0.008139549 0.010156018 0.003585736 11 6 -0.001855762 0.010627318 -0.022764248 12 1 0.001706785 -0.008927108 -0.001640232 13 1 -0.004352567 0.002841786 0.006430244 14 1 0.011905265 0.004277165 -0.000125968 15 6 -0.000158499 0.005825189 0.007670756 16 1 -0.002647496 -0.005917078 -0.005638065 17 1 -0.010717937 0.000839496 0.000833931 18 1 -0.000015271 -0.004297797 0.007991679 ------------------------------------------------------------------- Cartesian Forces: Max 0.062998762 RMS 0.017380691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063259022 RMS 0.014966910 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.31D-02 DEPred=-2.17D-02 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.13D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62401. Iteration 1 RMS(Cart)= 0.24346432 RMS(Int)= 0.01972673 Iteration 2 RMS(Cart)= 0.04304309 RMS(Int)= 0.00181949 Iteration 3 RMS(Cart)= 0.00085640 RMS(Int)= 0.00177200 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00177200 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77021 0.00827 0.02909 0.00000 0.02909 2.79930 R2 2.94332 0.04759 0.05957 0.00000 0.05957 3.00289 R3 3.40300 0.01034 0.01778 0.00000 0.01778 3.42078 R4 2.93812 0.06326 0.15359 0.00000 0.15359 3.09171 R5 2.09626 -0.01395 -0.02865 0.00000 -0.02865 2.06762 R6 2.09005 -0.00575 -0.02847 0.00000 -0.02847 2.06157 R7 2.09038 -0.00782 -0.02773 0.00000 -0.02773 2.06265 R8 2.76473 0.00196 -0.00651 0.00000 -0.00651 2.75822 R9 2.10736 -0.00939 -0.03405 0.00000 -0.03405 2.07330 R10 2.87987 0.00612 0.01165 0.00000 0.01165 2.89152 R11 2.92502 -0.01533 0.00556 0.00000 0.00556 2.93058 R12 2.09760 -0.00920 -0.03050 0.00000 -0.03050 2.06710 R13 2.09573 -0.00759 -0.03028 0.00000 -0.03028 2.06544 R14 2.09773 -0.01194 -0.02969 0.00000 -0.02969 2.06804 R15 2.09290 -0.00829 -0.03180 0.00000 -0.03180 2.06110 R16 2.09283 -0.00954 -0.03262 0.00000 -0.03262 2.06021 R17 2.09321 -0.00898 -0.02612 0.00000 -0.02612 2.06709 A1 2.07784 -0.01777 -0.08930 0.00000 -0.09369 1.98415 A2 2.10958 -0.01675 -0.10099 0.00000 -0.09760 2.01198 A3 2.20319 -0.02257 -0.11877 0.00000 -0.11540 2.08779 A4 1.65207 0.01431 0.12739 0.00000 0.13284 1.78491 A5 1.46951 0.04327 0.22182 0.00000 0.22840 1.69791 A6 1.78851 0.02358 0.05523 0.00000 0.06153 1.85004 A7 2.01898 -0.01577 -0.04800 0.00000 -0.04808 1.97090 A8 1.84468 0.01522 0.02887 0.00000 0.02899 1.87367 A9 1.86224 0.00832 0.02009 0.00000 0.02029 1.88253 A10 1.91363 -0.00102 -0.00209 0.00000 -0.00225 1.91138 A11 1.91644 0.00151 -0.00378 0.00000 -0.00378 1.91265 A12 1.90401 -0.00782 0.00721 0.00000 0.00767 1.91168 A13 2.21395 -0.00754 -0.07283 0.00000 -0.07283 2.14111 A14 1.87836 0.00179 0.01421 0.00000 0.01603 1.89439 A15 1.72853 0.02624 0.07053 0.00000 0.07143 1.79996 A16 2.04050 -0.01903 -0.02565 0.00000 -0.02650 2.01400 A17 1.82197 0.00480 0.04673 0.00000 0.04800 1.86997 A18 1.96351 0.00235 -0.02405 0.00000 -0.02450 1.93901 A19 2.00521 -0.01150 -0.06814 0.00000 -0.06838 1.93683 A20 1.91961 0.00154 -0.00437 0.00000 -0.00433 1.91528 A21 1.90612 0.00577 -0.00104 0.00000 -0.00101 1.90511 A22 1.97382 -0.00737 -0.02817 0.00000 -0.02809 1.94572 A23 1.89064 -0.00246 0.01101 0.00000 0.01100 1.90165 A24 1.88257 0.00205 0.01306 0.00000 0.01314 1.89571 A25 1.88912 0.00050 0.01065 0.00000 0.01071 1.89983 A26 1.91702 -0.00031 -0.00068 0.00000 -0.00067 1.91635 A27 2.00135 -0.00684 -0.03701 0.00000 -0.03687 1.96448 A28 1.91993 0.00009 -0.00768 0.00000 -0.00756 1.91237 A29 1.86167 0.00379 0.02132 0.00000 0.02135 1.88302 A30 1.87640 0.00073 0.01597 0.00000 0.01595 1.89236 A31 1.88272 0.00308 0.01075 0.00000 0.01098 1.89370 D1 3.03512 0.00172 0.04239 0.00000 0.04353 3.07865 D2 -1.12747 0.00178 0.03005 0.00000 0.03139 -1.09607 D3 0.89779 0.00386 0.06370 0.00000 0.06474 0.96253 D4 0.80028 0.02257 0.11907 0.00000 0.11646 0.91673 D5 2.92087 0.02263 0.10672 0.00000 0.10432 3.02520 D6 -1.33706 0.02471 0.14038 0.00000 0.13767 -1.19939 D7 -0.68453 -0.02638 -0.16950 0.00000 -0.16814 -0.85267 D8 1.43606 -0.02632 -0.18185 0.00000 -0.18028 1.25579 D9 -2.82187 -0.02424 -0.14819 0.00000 -0.14693 -2.96879 D10 0.97384 -0.01041 -0.06211 0.00000 -0.06582 0.90802 D11 3.10399 -0.00624 -0.06269 0.00000 -0.05653 3.04747 D12 -1.54726 0.01571 0.14730 0.00000 0.14483 -1.40243 D13 0.54977 -0.00716 0.18345 0.00000 0.18359 0.73336 D14 2.44058 0.00869 0.27265 0.00000 0.27230 2.71288 D15 -1.67903 0.00313 0.22331 0.00000 0.22352 -1.45551 D16 1.15637 -0.00886 -0.04185 0.00000 -0.04102 1.11536 D17 -3.05417 -0.00744 -0.03167 0.00000 -0.03080 -3.08497 D18 -0.94949 -0.00759 -0.03697 0.00000 -0.03611 -0.98560 D19 3.09254 0.00315 0.02087 0.00000 0.02006 3.11260 D20 -1.11801 0.00456 0.03105 0.00000 0.03028 -1.08773 D21 0.98667 0.00441 0.02575 0.00000 0.02497 1.01164 D22 -1.03197 0.00251 -0.01897 0.00000 -0.01906 -1.05103 D23 1.04067 0.00393 -0.00879 0.00000 -0.00884 1.03183 D24 -3.13783 0.00378 -0.01409 0.00000 -0.01416 3.13120 D25 -0.35554 -0.00838 0.01091 0.00000 0.01116 -0.34438 D26 1.74023 -0.00837 0.01303 0.00000 0.01331 1.75354 D27 -2.41757 -0.00914 -0.00354 0.00000 -0.00337 -2.42095 D28 -2.54230 0.00343 0.03249 0.00000 0.03223 -2.51006 D29 -0.44653 0.00344 0.03460 0.00000 0.03439 -0.41214 D30 1.67886 0.00267 0.01803 0.00000 0.01770 1.69656 D31 1.65943 0.00372 0.03511 0.00000 0.03516 1.69459 D32 -2.52799 0.00373 0.03723 0.00000 0.03732 -2.49068 D33 -0.40261 0.00296 0.02066 0.00000 0.02063 -0.38198 Item Value Threshold Converged? Maximum Force 0.063259 0.000450 NO RMS Force 0.014967 0.000300 NO Maximum Displacement 0.671295 0.001800 NO RMS Displacement 0.269862 0.001200 NO Predicted change in Energy=-1.623755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.480327 -1.382706 -0.223331 2 15 0 -1.887840 -1.214327 -0.653319 3 9 0 -2.756906 -0.328596 0.339314 4 6 0 -2.854001 -2.741953 -0.751855 5 1 0 -3.902387 -2.567149 -1.011589 6 1 0 -2.390269 -3.371758 -1.512408 7 1 0 -2.795285 -3.238379 0.218454 8 8 0 -2.221347 -0.380822 -2.021069 9 6 0 -1.584449 -0.678256 -3.300243 10 1 0 -1.539024 -1.767634 -3.422392 11 6 0 -2.594257 -0.151590 -4.322106 12 1 0 -2.695066 0.932521 -4.216893 13 1 0 -2.236634 -0.378802 -5.329627 14 1 0 -3.578939 -0.608961 -4.184863 15 6 0 -0.190268 -0.033886 -3.514742 16 1 0 -0.062959 0.807066 -2.831961 17 1 0 0.625968 -0.734812 -3.338591 18 1 0 -0.112661 0.338639 -4.540280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.481328 0.000000 3 F 2.571095 1.589062 0.000000 4 C 2.785897 1.810198 2.650352 0.000000 5 H 3.706043 2.452934 2.854503 1.094135 0.000000 6 H 3.043999 2.375916 3.581080 1.090937 1.784578 7 H 2.999621 2.383324 2.912545 1.091507 1.785842 8 O 2.695697 1.636061 2.420942 2.754287 2.936830 9 C 3.344058 2.717650 3.839700 3.516375 3.765461 10 H 3.391607 2.845274 4.207671 3.132129 3.469392 11 C 4.773290 3.884383 4.667614 4.418613 4.301820 12 H 5.119949 4.237880 4.727923 5.053069 4.896865 13 H 5.492422 4.763152 5.692986 5.188605 5.119478 14 H 5.088597 3.962081 4.606791 4.106183 3.742832 15 C 3.568870 3.530287 4.639852 4.697089 5.144223 16 H 3.431362 3.487506 4.313243 4.971146 5.425891 17 H 3.368754 3.709427 5.013565 4.778076 5.410952 18 H 4.662001 4.546584 5.589962 5.599746 5.937785 6 7 8 9 10 6 H 0.000000 7 H 1.782614 0.000000 8 O 3.038580 3.675664 0.000000 9 C 3.331764 4.516812 1.459587 0.000000 10 H 2.635502 4.122748 2.086269 1.097145 0.000000 11 C 4.278492 5.494121 2.342302 1.530129 2.129460 12 H 5.092539 6.089233 2.602100 2.160630 3.042778 13 H 4.853097 6.266617 3.308594 2.152537 2.460296 14 H 4.023431 5.188175 2.564587 2.182967 2.466807 15 C 4.471100 5.567014 2.544937 1.550794 2.198534 16 H 4.961871 5.756411 2.593697 2.177246 3.025963 17 H 4.402967 5.534022 3.157273 2.211473 2.400194 18 H 5.303070 6.529708 3.363124 2.176678 2.778591 11 12 13 14 15 11 C 0.000000 12 H 1.093860 0.000000 13 H 1.092986 1.779861 0.000000 14 H 1.094359 1.777196 1.779112 0.000000 15 C 2.538671 2.775062 2.756879 3.501837 0.000000 16 H 3.089826 2.976871 3.517027 4.024623 1.090687 17 H 3.417206 3.818465 3.505061 4.291067 1.090214 18 H 2.538945 2.669474 2.376773 3.611004 1.093858 16 17 18 16 H 0.000000 17 H 1.763145 0.000000 18 H 1.772074 1.772548 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.300836 1.561246 0.399465 2 15 0 -1.084053 0.156248 -0.016852 3 9 0 -1.869915 -0.246532 -1.337952 4 6 0 -1.648200 -1.095367 1.162986 5 1 0 -1.527193 -2.117118 0.790811 6 1 0 -1.064506 -0.968525 2.075869 7 1 0 -2.702052 -0.905323 1.374327 8 8 0 0.402186 -0.322191 -0.505610 9 6 0 1.605354 -0.089261 0.287184 10 1 0 1.375548 -0.297859 1.339516 11 6 0 2.556159 -1.187708 -0.193104 12 1 0 2.790676 -1.036823 -1.250820 13 1 0 3.481740 -1.139399 0.386193 14 1 0 2.114371 -2.181524 -0.071543 15 6 0 2.248630 1.312298 0.123510 16 1 0 1.905387 1.770180 -0.804998 17 1 0 1.996578 1.986349 0.942468 18 1 0 3.337021 1.212890 0.078235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7083399 1.0993186 0.9964137 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 520.3901448966 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.012034 0.008291 0.007985 Ang= -1.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.014357 -0.018160 -0.013100 Ang= 3.05 deg. Keep R1 ints in memory in canonical form, NReq=118699264. 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) = -750.188693065 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0068 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 8 -0.004995009 0.001369096 -0.006095750 2 15 -0.000958600 0.006642496 -0.006160600 3 9 0.000430420 0.000123151 -0.002273186 4 6 0.000654903 0.002514856 -0.000017280 5 1 0.002266497 0.001751988 0.000242148 6 1 -0.000697826 -0.003298894 0.000361656 7 1 0.000150843 -0.002218863 -0.000660549 8 8 0.012977844 -0.005823140 0.015117817 9 6 -0.007833055 0.002498805 -0.011858361 10 1 0.003523604 -0.000538713 0.002567823 11 6 0.001956429 -0.001087069 -0.000274517 12 1 -0.000380977 0.000305259 -0.000813498 13 1 -0.001207764 0.000795829 -0.001587731 14 1 0.001119708 0.000291943 0.000523524 15 6 -0.007434163 -0.003266443 0.008167344 16 1 -0.000493587 0.001878236 0.000242008 17 1 0.000288757 -0.001246028 0.001950181 18 1 0.000631977 -0.000692511 0.000568973 ------------------------------------------------------------------- Cartesian Forces: Max 0.015117817 RMS 0.004298954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016358649 RMS 0.003713483 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00900 0.01212 0.01962 Eigenvalues --- 0.04383 0.04624 0.05346 0.05484 0.05654 Eigenvalues --- 0.05710 0.05870 0.06443 0.07083 0.07760 Eigenvalues --- 0.10187 0.15849 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16389 Eigenvalues --- 0.16672 0.18185 0.20318 0.21523 0.24426 Eigenvalues --- 0.24706 0.26390 0.28527 0.29419 0.36639 Eigenvalues --- 0.37122 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37379 0.38718 Eigenvalues --- 0.45137 0.50983 0.74222 RFO step: Lambda=-4.89345621D-03 EMin= 2.36692735D-03 Quartic linear search produced a step of -0.02034. Iteration 1 RMS(Cart)= 0.07594709 RMS(Int)= 0.00284458 Iteration 2 RMS(Cart)= 0.00347106 RMS(Int)= 0.00041219 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00041213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79930 -0.00667 0.00036 -0.01013 -0.00978 2.78953 R2 3.00289 -0.00159 0.00073 -0.00462 -0.00389 2.99900 R3 3.42078 -0.00021 0.00022 -0.00042 -0.00020 3.42058 R4 3.09171 -0.01636 0.00188 -0.03634 -0.03446 3.05724 R5 2.06762 -0.00195 -0.00035 -0.00236 -0.00271 2.06491 R6 2.06157 0.00136 -0.00035 0.00487 0.00452 2.06609 R7 2.06265 0.00043 -0.00034 0.00291 0.00257 2.06522 R8 2.75822 -0.00362 -0.00008 0.00184 0.00176 2.75998 R9 2.07330 0.00039 -0.00042 0.00354 0.00312 2.07643 R10 2.89152 0.00056 0.00014 0.00059 0.00073 2.89226 R11 2.93058 -0.00919 0.00007 -0.02435 -0.02428 2.90630 R12 2.06710 0.00026 -0.00037 0.00274 0.00237 2.06946 R13 2.06544 0.00090 -0.00037 0.00409 0.00372 2.06916 R14 2.06804 -0.00106 -0.00036 -0.00025 -0.00062 2.06742 R15 2.06110 0.00154 -0.00039 0.00439 0.00400 2.06510 R16 2.06021 0.00133 -0.00040 0.00344 0.00304 2.06325 R17 2.06709 -0.00072 -0.00032 0.00133 0.00101 2.06810 A1 1.98415 0.00156 -0.00100 0.00907 0.00793 1.99209 A2 2.01198 0.00109 -0.00131 0.00308 0.00181 2.01379 A3 2.08779 -0.00505 -0.00152 -0.01464 -0.01613 2.07166 A4 1.78491 0.00044 0.00145 0.00462 0.00613 1.79104 A5 1.69791 -0.00108 0.00258 -0.00920 -0.00657 1.69134 A6 1.85004 0.00348 0.00055 0.00804 0.00868 1.85871 A7 1.97090 -0.00420 -0.00059 -0.02168 -0.02216 1.94873 A8 1.87367 0.00439 0.00035 0.02422 0.02456 1.89822 A9 1.88253 0.00260 0.00024 0.01258 0.01276 1.89530 A10 1.91138 -0.00023 -0.00002 -0.00063 -0.00051 1.91087 A11 1.91265 0.00053 -0.00005 0.00199 0.00200 1.91465 A12 1.91168 -0.00307 0.00008 -0.01635 -0.01646 1.89521 A13 2.14111 -0.00867 -0.00089 0.00440 0.00351 2.14462 A14 1.89439 0.00185 0.00014 -0.01146 -0.01372 1.88066 A15 1.79996 0.00765 0.00085 0.04020 0.04167 1.84164 A16 2.01400 -0.01276 -0.00030 -0.06226 -0.06349 1.95051 A17 1.86997 -0.00077 0.00055 0.03405 0.03458 1.90455 A18 1.93901 -0.00014 -0.00029 -0.01385 -0.01583 1.92317 A19 1.93683 0.00531 -0.00083 0.02325 0.02306 1.95989 A20 1.91528 0.00096 -0.00005 0.00506 0.00497 1.92025 A21 1.90511 0.00291 -0.00001 0.01661 0.01657 1.92168 A22 1.94572 -0.00167 -0.00035 -0.00932 -0.00964 1.93608 A23 1.90165 -0.00159 0.00013 -0.00651 -0.00646 1.89519 A24 1.89571 -0.00007 0.00016 -0.00371 -0.00355 1.89216 A25 1.89983 -0.00059 0.00013 -0.00234 -0.00217 1.89766 A26 1.91635 -0.00028 -0.00001 -0.00147 -0.00149 1.91486 A27 1.96448 -0.00170 -0.00046 -0.00569 -0.00615 1.95834 A28 1.91237 0.00112 -0.00010 0.00580 0.00571 1.91808 A29 1.88302 0.00064 0.00026 -0.00012 0.00012 1.88314 A30 1.89236 -0.00030 0.00020 -0.00228 -0.00208 1.89027 A31 1.89370 0.00054 0.00013 0.00378 0.00392 1.89761 D1 3.07865 0.00180 0.00050 0.00636 0.00690 3.08555 D2 -1.09607 0.00190 0.00034 0.00865 0.00893 -1.08715 D3 0.96253 0.00200 0.00076 0.00891 0.00976 0.97229 D4 0.91673 -0.00110 0.00151 -0.01005 -0.00855 0.90819 D5 3.02520 -0.00099 0.00136 -0.00775 -0.00652 3.01867 D6 -1.19939 -0.00090 0.00177 -0.00750 -0.00569 -1.20507 D7 -0.85267 -0.00105 -0.00210 -0.00394 -0.00601 -0.85868 D8 1.25579 -0.00095 -0.00226 -0.00164 -0.00399 1.25180 D9 -2.96879 -0.00086 -0.00184 -0.00139 -0.00315 -2.97194 D10 0.90802 -0.00042 -0.00069 -0.03421 -0.03498 0.87304 D11 3.04747 -0.00187 -0.00089 -0.03728 -0.03804 3.00943 D12 -1.40243 -0.00103 0.00185 -0.03374 -0.03193 -1.43436 D13 0.73336 -0.00310 0.00224 -0.08413 -0.08132 0.65203 D14 2.71288 0.00035 0.00335 -0.03155 -0.02789 2.68500 D15 -1.45551 0.00512 0.00273 -0.00958 -0.00772 -1.46323 D16 1.11536 -0.00451 -0.00053 -0.01016 -0.01074 1.10462 D17 -3.08497 -0.00411 -0.00041 -0.00499 -0.00539 -3.09036 D18 -0.98560 -0.00398 -0.00047 -0.00286 -0.00336 -0.98896 D19 3.11260 0.00067 0.00027 0.00839 0.00867 3.12126 D20 -1.08773 0.00107 0.00040 0.01356 0.01402 -1.07371 D21 1.01164 0.00119 0.00033 0.01569 0.01604 1.02769 D22 -1.05103 0.00317 -0.00023 0.02699 0.02673 -1.02430 D23 1.03183 0.00357 -0.00011 0.03216 0.03208 1.06391 D24 3.13120 0.00370 -0.00017 0.03430 0.03411 -3.11788 D25 -0.34438 -0.00480 0.00013 -0.12929 -0.12853 -0.47292 D26 1.75354 -0.00529 0.00015 -0.13421 -0.13341 1.62013 D27 -2.42095 -0.00495 -0.00005 -0.12914 -0.12855 -2.54950 D28 -2.51006 0.00284 0.00040 -0.05317 -0.05329 -2.56335 D29 -0.41214 0.00235 0.00043 -0.05809 -0.05817 -0.47031 D30 1.69656 0.00269 0.00023 -0.05302 -0.05331 1.64325 D31 1.69459 0.00042 0.00043 -0.10210 -0.10180 1.59279 D32 -2.49068 -0.00008 0.00045 -0.10701 -0.10667 -2.59735 D33 -0.38198 0.00027 0.00025 -0.10194 -0.10182 -0.48379 Item Value Threshold Converged? Maximum Force 0.016359 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.318392 0.001800 NO RMS Displacement 0.076347 0.001200 NO Predicted change in Energy=-2.705641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.430371 -1.465474 -0.335362 2 15 0 -1.846927 -1.243324 -0.686147 3 9 0 -2.632663 -0.321734 0.339458 4 6 0 -2.874014 -2.732571 -0.746719 5 1 0 -3.919472 -2.493132 -0.955732 6 1 0 -2.488364 -3.394178 -1.527051 7 1 0 -2.798937 -3.246961 0.214595 8 8 0 -2.193253 -0.391959 -2.017534 9 6 0 -1.591867 -0.674615 -3.318129 10 1 0 -1.495249 -1.765060 -3.412728 11 6 0 -2.599059 -0.168804 -4.353598 12 1 0 -2.722315 0.915179 -4.258411 13 1 0 -2.243512 -0.392157 -5.364845 14 1 0 -3.575588 -0.641362 -4.212221 15 6 0 -0.215488 -0.004856 -3.467402 16 1 0 -0.169652 0.887595 -2.838400 17 1 0 0.600059 -0.667106 -3.170106 18 1 0 -0.059977 0.299111 -4.507170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.476155 0.000000 3 F 2.571695 1.587002 0.000000 4 C 2.783190 1.810092 2.655215 0.000000 5 H 3.689820 2.435187 2.836963 1.092703 0.000000 6 H 3.061921 2.396817 3.597859 1.093329 1.785037 7 H 3.014342 2.394205 2.932609 1.092867 1.787043 8 O 2.662685 1.617824 2.398629 2.748977 2.919278 9 C 3.297186 2.704777 3.819126 3.534295 3.782284 10 H 3.270153 2.798237 4.178013 3.153518 3.527574 11 C 4.746661 3.894932 4.695667 4.433744 4.323365 12 H 5.129408 4.264564 4.762183 5.065676 4.894636 13 H 5.452999 4.772000 5.717995 5.215569 5.163644 14 H 5.059802 3.972887 4.659297 4.107928 3.761919 15 C 3.462551 3.454096 4.520546 4.680846 5.120499 16 H 3.445302 3.462118 4.198533 4.979388 5.388405 17 H 3.120088 3.534094 4.784016 4.712551 5.353876 18 H 4.544770 4.491383 5.522134 5.590250 5.941804 6 7 8 9 10 6 H 0.000000 7 H 1.775236 0.000000 8 O 3.056302 3.674275 0.000000 9 C 3.377527 4.533666 1.460517 0.000000 10 H 2.682550 4.129541 2.078265 1.098797 0.000000 11 C 4.290065 5.512114 2.381528 1.530516 2.156773 12 H 5.107407 6.110407 2.647649 2.165522 3.066684 13 H 4.878600 6.291944 3.347689 2.166442 2.501104 14 H 3.996272 5.195098 2.605707 2.176157 2.495936 15 C 4.518676 5.544598 2.482645 1.537946 2.176947 16 H 5.042781 5.773082 2.531015 2.166411 3.020536 17 H 4.435641 5.446561 3.034258 2.196931 2.377958 18 H 5.330905 6.509347 3.350632 2.169942 2.742009 11 12 13 14 15 11 C 0.000000 12 H 1.095112 0.000000 13 H 1.094952 1.778362 0.000000 14 H 1.094033 1.775677 1.779064 0.000000 15 C 2.548261 2.785020 2.804135 3.500024 0.000000 16 H 3.051856 2.921177 3.510212 3.978127 1.092801 17 H 3.447219 3.837473 3.602551 4.303800 1.091823 18 H 2.586400 2.743986 2.445666 3.651165 1.094393 16 17 18 16 H 0.000000 17 H 1.766233 0.000000 18 H 1.772890 1.776785 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.260806 1.513697 0.524444 2 15 0 -1.073730 0.148039 -0.003777 3 9 0 -1.839862 -0.131852 -1.365128 4 6 0 -1.668008 -1.185778 1.065895 5 1 0 -1.551229 -2.164032 0.593263 6 1 0 -1.103879 -1.163435 2.002179 7 1 0 -2.722793 -1.008633 1.290410 8 8 0 0.396871 -0.292888 -0.513945 9 6 0 1.603961 -0.101076 0.285587 10 1 0 1.343451 -0.289839 1.336234 11 6 0 2.584483 -1.176247 -0.188820 12 1 0 2.838280 -1.013973 -1.241685 13 1 0 3.504953 -1.133546 0.402645 14 1 0 2.148404 -2.174572 -0.088382 15 6 0 2.173299 1.318747 0.126729 16 1 0 1.891908 1.721665 -0.849329 17 1 0 1.798910 2.001450 0.892122 18 1 0 3.265778 1.290646 0.185002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7141027 1.1149874 1.0101121 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 522.6171703836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.025998 0.003169 -0.002473 Ang= -3.01 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=118699264. 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) = -750.192266162 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0067 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 8 0.000978981 -0.000088914 -0.002468724 2 15 -0.001821411 0.003704397 -0.004053263 3 9 -0.000507594 -0.000598127 0.000002140 4 6 0.000245117 0.000728275 0.000521503 5 1 0.000870198 0.000473982 0.000121643 6 1 -0.000479483 -0.000351469 0.000519309 7 1 -0.000256514 -0.000541593 -0.000686924 8 8 0.002794370 -0.001960276 0.004117740 9 6 -0.001091158 0.000013265 -0.004337604 10 1 0.000475632 0.000790907 -0.001131757 11 6 0.000793920 -0.000938836 0.003114865 12 1 0.000059430 -0.000492524 -0.000246380 13 1 -0.000154421 0.000062288 0.000747957 14 1 0.000467166 0.000306724 -0.000029574 15 6 -0.002213462 -0.001014261 0.002776894 16 1 -0.000877943 0.000855383 -0.000938134 17 1 -0.000434978 0.000011629 0.001633858 18 1 0.001152149 -0.000960851 0.000336450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337604 RMS 0.001544822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007764177 RMS 0.001749314 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -3.57D-03 DEPred=-2.71D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.2426D-01 1.0378D+00 Trust test= 1.32D+00 RLast= 3.46D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00900 0.01190 0.01874 Eigenvalues --- 0.04153 0.04842 0.05360 0.05511 0.05615 Eigenvalues --- 0.05645 0.05931 0.06303 0.07215 0.07647 Eigenvalues --- 0.10959 0.15302 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16295 Eigenvalues --- 0.16579 0.17909 0.20022 0.21457 0.24382 Eigenvalues --- 0.24633 0.27089 0.28649 0.30158 0.35702 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37388 0.37592 Eigenvalues --- 0.43687 0.47113 0.75349 RFO step: Lambda=-2.42009905D-03 EMin= 1.82014683D-03 Quartic linear search produced a step of 0.73274. Iteration 1 RMS(Cart)= 0.12656719 RMS(Int)= 0.02371737 Iteration 2 RMS(Cart)= 0.02910191 RMS(Int)= 0.00109065 Iteration 3 RMS(Cart)= 0.00099089 RMS(Int)= 0.00052392 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00052392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78953 0.00037 -0.00716 0.00311 -0.00405 2.78548 R2 2.99900 -0.00010 -0.00285 0.00021 -0.00265 2.99635 R3 3.42058 -0.00048 -0.00015 -0.00272 -0.00287 3.41771 R4 3.05724 -0.00693 -0.02525 -0.01276 -0.03802 3.01923 R5 2.06491 -0.00075 -0.00198 -0.00035 -0.00233 2.06258 R6 2.06609 -0.00033 0.00331 -0.00199 0.00133 2.06742 R7 2.06522 -0.00037 0.00188 -0.00118 0.00071 2.06593 R8 2.75998 -0.00220 0.00129 -0.00181 -0.00052 2.75945 R9 2.07643 -0.00065 0.00229 -0.00203 0.00026 2.07668 R10 2.89226 -0.00354 0.00054 -0.02040 -0.01986 2.87239 R11 2.90630 -0.00298 -0.01779 -0.00312 -0.02090 2.88539 R12 2.06946 -0.00051 0.00173 -0.00154 0.00020 2.06966 R13 2.06916 -0.00075 0.00272 -0.00322 -0.00049 2.06866 R14 2.06742 -0.00055 -0.00045 -0.00037 -0.00082 2.06660 R15 2.06510 0.00012 0.00293 -0.00061 0.00232 2.06742 R16 2.06325 0.00011 0.00223 -0.00059 0.00164 2.06488 R17 2.06810 -0.00042 0.00074 0.00010 0.00084 2.06895 A1 1.99209 0.00127 0.00581 0.00905 0.01483 2.00692 A2 2.01379 0.00099 0.00133 0.00242 0.00372 2.01751 A3 2.07166 -0.00267 -0.01182 -0.00888 -0.02069 2.05097 A4 1.79104 -0.00165 0.00449 -0.01291 -0.00844 1.78261 A5 1.69134 0.00105 -0.00481 0.01113 0.00633 1.69767 A6 1.85871 0.00110 0.00636 -0.00046 0.00589 1.86461 A7 1.94873 -0.00133 -0.01624 -0.00287 -0.01895 1.92978 A8 1.89822 0.00102 0.01799 -0.00075 0.01719 1.91541 A9 1.89530 0.00118 0.00935 0.00546 0.01472 1.91001 A10 1.91087 0.00004 -0.00038 -0.00046 -0.00065 1.91023 A11 1.91465 0.00001 0.00147 -0.00081 0.00077 1.91543 A12 1.89521 -0.00090 -0.01206 -0.00048 -0.01285 1.88236 A13 2.14462 -0.00776 0.00257 -0.02265 -0.02008 2.12454 A14 1.88066 0.00137 -0.01006 0.01127 -0.00164 1.87903 A15 1.84164 0.00124 0.03053 -0.01135 0.02028 1.86191 A16 1.95051 -0.00494 -0.04652 -0.01239 -0.05991 1.89060 A17 1.90455 -0.00122 0.02534 -0.00831 0.01683 1.92138 A18 1.92317 -0.00042 -0.01160 0.00447 -0.00942 1.91375 A19 1.95989 0.00399 0.01690 0.01561 0.03311 1.99300 A20 1.92025 0.00025 0.00364 0.00080 0.00441 1.92466 A21 1.92168 -0.00025 0.01214 -0.01066 0.00146 1.92314 A22 1.93608 0.00003 -0.00706 0.00552 -0.00153 1.93455 A23 1.89519 -0.00004 -0.00473 0.00144 -0.00335 1.89184 A24 1.89216 -0.00008 -0.00260 0.00180 -0.00080 1.89136 A25 1.89766 0.00008 -0.00159 0.00123 -0.00033 1.89733 A26 1.91486 -0.00064 -0.00109 -0.00614 -0.00727 1.90760 A27 1.95834 -0.00104 -0.00450 -0.00486 -0.00939 1.94894 A28 1.91808 0.00144 0.00419 0.01219 0.01640 1.93448 A29 1.88314 0.00055 0.00009 0.00043 0.00042 1.88357 A30 1.89027 -0.00028 -0.00153 -0.00162 -0.00312 1.88715 A31 1.89761 -0.00003 0.00287 -0.00011 0.00278 1.90040 D1 3.08555 0.00095 0.00506 0.00356 0.00865 3.09421 D2 -1.08715 0.00083 0.00654 0.00067 0.00709 -1.08006 D3 0.97229 0.00100 0.00715 0.00275 0.01003 0.98233 D4 0.90819 -0.00003 -0.00626 0.00017 -0.00609 0.90210 D5 3.01867 -0.00015 -0.00478 -0.00273 -0.00765 3.01102 D6 -1.20507 0.00001 -0.00417 -0.00064 -0.00471 -1.20978 D7 -0.85868 -0.00091 -0.00440 -0.00727 -0.01166 -0.87034 D8 1.25180 -0.00103 -0.00292 -0.01017 -0.01323 1.23858 D9 -2.97194 -0.00087 -0.00231 -0.00808 -0.01028 -2.98222 D10 0.87304 -0.00144 -0.02563 -0.06228 -0.08789 0.78515 D11 3.00943 -0.00041 -0.02787 -0.04733 -0.07521 2.93422 D12 -1.43436 -0.00158 -0.02339 -0.05736 -0.08077 -1.51513 D13 0.65203 -0.00056 -0.05959 -0.02520 -0.08418 0.56786 D14 2.68500 -0.00071 -0.02043 -0.03509 -0.05518 2.62982 D15 -1.46323 0.00211 -0.00566 -0.03055 -0.03716 -1.50039 D16 1.10462 -0.00143 -0.00787 0.00356 -0.00426 1.10036 D17 -3.09036 -0.00147 -0.00395 -0.00085 -0.00471 -3.09506 D18 -0.98896 -0.00152 -0.00246 -0.00274 -0.00515 -0.99411 D19 3.12126 0.00022 0.00635 0.00683 0.01305 3.13432 D20 -1.07371 0.00018 0.01027 0.00242 0.01261 -1.06110 D21 1.02769 0.00014 0.01176 0.00052 0.01216 1.03985 D22 -1.02430 0.00150 0.01959 0.01713 0.03675 -0.98756 D23 1.06391 0.00146 0.02351 0.01272 0.03630 1.10021 D24 -3.11788 0.00142 0.02499 0.01083 0.03586 -3.08202 D25 -0.47292 -0.00164 -0.09418 -0.18090 -0.27415 -0.74707 D26 1.62013 -0.00204 -0.09776 -0.18767 -0.28443 1.33570 D27 -2.54950 -0.00178 -0.09420 -0.18260 -0.27583 -2.82533 D28 -2.56335 0.00015 -0.03905 -0.19000 -0.22979 -2.79314 D29 -0.47031 -0.00026 -0.04262 -0.19677 -0.24007 -0.71037 D30 1.64325 0.00000 -0.03906 -0.19169 -0.23146 1.41178 D31 1.59279 -0.00074 -0.07459 -0.19328 -0.26815 1.32464 D32 -2.59735 -0.00114 -0.07816 -0.20004 -0.27843 -2.87578 D33 -0.48379 -0.00088 -0.07461 -0.19497 -0.26983 -0.75362 Item Value Threshold Converged? Maximum Force 0.007764 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.581838 0.001800 NO RMS Displacement 0.143554 0.001200 NO Predicted change in Energy=-2.849592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.369459 -1.625264 -0.529452 2 15 0 -1.790757 -1.299077 -0.744446 3 9 0 -2.435393 -0.356264 0.355408 4 6 0 -2.923938 -2.708627 -0.748460 5 1 0 -3.955304 -2.371159 -0.865532 6 1 0 -2.667362 -3.386798 -1.567702 7 1 0 -2.820335 -3.261341 0.189063 8 8 0 -2.158681 -0.405981 -2.017113 9 6 0 -1.579619 -0.667284 -3.331916 10 1 0 -1.419599 -1.751225 -3.416283 11 6 0 -2.603017 -0.209233 -4.358200 12 1 0 -2.770370 0.869674 -4.271881 13 1 0 -2.245020 -0.423384 -5.370289 14 1 0 -3.558832 -0.719232 -4.208961 15 6 0 -0.238770 0.057960 -3.418634 16 1 0 -0.341024 1.059409 -2.990213 17 1 0 0.540961 -0.467761 -2.862210 18 1 0 0.079868 0.164181 -4.460680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.474011 0.000000 3 F 2.580973 1.585601 0.000000 4 C 2.783344 1.808576 2.644015 0.000000 5 H 3.677987 2.418529 2.803681 1.091469 0.000000 6 H 3.075925 2.409307 3.596706 1.094031 1.784197 7 H 3.033118 2.404568 2.935187 1.093242 1.786827 8 O 2.626994 1.597707 2.389121 2.738115 2.901019 9 C 3.199377 2.671843 3.798084 3.556476 3.824933 10 H 3.074484 2.735125 4.147699 3.208883 3.649718 11 C 4.653304 3.860926 4.718879 4.402293 4.324504 12 H 5.098516 4.255105 4.798639 5.024173 4.848739 13 H 5.328785 4.729865 5.729255 5.200439 5.197281 14 H 4.952956 3.932578 4.714587 4.041762 3.750275 15 C 3.346296 3.376610 4.386357 4.689772 5.121676 16 H 3.641926 3.564780 4.193292 5.088713 5.417202 17 H 2.758703 3.257748 4.384539 4.636264 5.275040 18 H 4.342644 4.410301 5.458214 5.572831 5.969559 6 7 8 9 10 6 H 0.000000 7 H 1.767870 0.000000 8 O 3.057122 3.668525 0.000000 9 C 3.419267 4.545966 1.460240 0.000000 10 H 2.765730 4.152232 2.076921 1.098932 0.000000 11 C 4.229414 5.480894 2.390990 1.520004 2.159960 12 H 5.043882 6.080115 2.661849 2.159552 3.070138 13 H 4.839408 6.268285 3.354333 2.158057 2.502524 14 H 3.858351 5.133255 2.619684 2.165453 2.503930 15 C 4.603299 5.540552 2.421892 1.526884 2.160443 16 H 5.215759 5.909625 2.529460 2.152289 3.040481 17 H 4.526573 5.330354 2.829501 2.181122 2.407919 18 H 5.340978 6.462622 3.362619 2.172404 2.647253 11 12 13 14 15 11 C 0.000000 12 H 1.095216 0.000000 13 H 1.094690 1.776089 0.000000 14 H 1.093597 1.774895 1.778289 0.000000 15 C 2.558093 2.792115 2.840016 3.500207 0.000000 16 H 2.932141 2.753251 3.389489 3.873396 1.094030 17 H 3.491335 3.839378 3.748883 4.322647 1.092690 18 H 2.710684 2.942316 2.564708 3.752854 1.094839 16 17 18 16 H 0.000000 17 H 1.768201 0.000000 18 H 1.772246 1.779624 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.171215 1.432900 0.722518 2 15 0 -1.051599 0.144143 0.017178 3 9 0 -1.824838 0.062600 -1.364699 4 6 0 -1.700731 -1.293741 0.901521 5 1 0 -1.614386 -2.192347 0.288043 6 1 0 -1.146869 -1.434941 1.834368 7 1 0 -2.749412 -1.120533 1.157341 8 8 0 0.391277 -0.264323 -0.534124 9 6 0 1.595133 -0.111720 0.278121 10 1 0 1.312358 -0.275460 1.327350 11 6 0 2.566635 -1.189350 -0.174989 12 1 0 2.844820 -1.033335 -1.222735 13 1 0 3.476716 -1.157194 0.432517 14 1 0 2.117591 -2.182142 -0.081844 15 6 0 2.115023 1.313189 0.102834 16 1 0 2.058149 1.591387 -0.953704 17 1 0 1.521133 2.032216 0.672278 18 1 0 3.160571 1.387918 0.418929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7267308 1.1423979 1.0304731 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.9754492255 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 -0.037026 0.002129 0.003266 Ang= -4.27 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=118699264. 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) = -750.195262470 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0066 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 8 0.003961367 -0.001249863 0.000387828 2 15 -0.001128545 -0.002114432 0.002595988 3 9 -0.000065783 -0.000007574 0.001723132 4 6 -0.000195747 -0.001059692 0.000566751 5 1 -0.000419990 -0.000317309 0.000073038 6 1 0.000044665 0.001212686 0.000041392 7 1 -0.000274955 0.000768297 -0.000164208 8 8 -0.006068910 0.002451626 -0.003702241 9 6 0.005733238 -0.001660587 0.002315741 10 1 -0.000568275 0.000611548 -0.002452445 11 6 -0.000433676 0.001315027 0.000693833 12 1 -0.000046762 -0.000547096 -0.000072507 13 1 -0.000020980 -0.000101707 0.000549883 14 1 0.000173164 0.000058360 -0.000231467 15 6 0.001308034 0.001525837 -0.001814286 16 1 -0.000651867 0.000515931 -0.001247234 17 1 -0.001654750 -0.000127427 0.000825020 18 1 0.000309772 -0.001273625 -0.000088215 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068910 RMS 0.001715337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006153193 RMS 0.001199419 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.00D-03 DEPred=-2.85D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 7.1352D-01 2.4475D+00 Trust test= 1.05D+00 RLast= 8.16D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00238 0.00899 0.01188 0.01711 Eigenvalues --- 0.04044 0.04883 0.05386 0.05506 0.05589 Eigenvalues --- 0.05639 0.05979 0.06175 0.07207 0.08034 Eigenvalues --- 0.10831 0.15536 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16214 0.16444 Eigenvalues --- 0.16835 0.19193 0.20221 0.21369 0.24177 Eigenvalues --- 0.24642 0.27460 0.27961 0.29884 0.36689 Eigenvalues --- 0.37150 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37322 0.37420 0.37869 Eigenvalues --- 0.45083 0.50710 0.76200 RFO step: Lambda=-1.35878545D-03 EMin= 1.51353937D-03 Quartic linear search produced a step of 0.38872. Iteration 1 RMS(Cart)= 0.10775111 RMS(Int)= 0.01287967 Iteration 2 RMS(Cart)= 0.01449524 RMS(Int)= 0.00027306 Iteration 3 RMS(Cart)= 0.00026499 RMS(Int)= 0.00009619 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78548 0.00415 -0.00158 0.00461 0.00304 2.78851 R2 2.99635 0.00122 -0.00103 0.00173 0.00070 2.99705 R3 3.41771 0.00006 -0.00111 0.00050 -0.00061 3.41710 R4 3.01923 0.00615 -0.01478 0.01645 0.00168 3.02091 R5 2.06258 0.00029 -0.00091 0.00088 -0.00002 2.06255 R6 2.06742 -0.00077 0.00052 -0.00122 -0.00071 2.06671 R7 2.06593 -0.00056 0.00027 -0.00102 -0.00074 2.06518 R8 2.75945 0.00296 -0.00020 0.00734 0.00713 2.76658 R9 2.07668 -0.00050 0.00010 -0.00056 -0.00046 2.07622 R10 2.87239 -0.00019 -0.00772 0.00487 -0.00286 2.86954 R11 2.88539 -0.00017 -0.00813 -0.00365 -0.01178 2.87362 R12 2.06966 -0.00054 0.00008 -0.00087 -0.00080 2.06886 R13 2.06866 -0.00050 -0.00019 -0.00010 -0.00029 2.06837 R14 2.06660 -0.00021 -0.00032 -0.00050 -0.00082 2.06578 R15 2.06742 0.00005 0.00090 0.00131 0.00221 2.06963 R16 2.06488 -0.00070 0.00064 -0.00110 -0.00046 2.06442 R17 2.06895 0.00005 0.00033 0.00012 0.00045 2.06940 A1 2.00692 -0.00011 0.00576 -0.00130 0.00449 2.01141 A2 2.01751 0.00041 0.00145 0.00228 0.00371 2.02123 A3 2.05097 -0.00008 -0.00804 -0.00187 -0.00990 2.04106 A4 1.78261 -0.00108 -0.00328 -0.00309 -0.00637 1.77623 A5 1.69767 0.00155 0.00246 0.00557 0.00805 1.70572 A6 1.86461 -0.00069 0.00229 -0.00141 0.00087 1.86548 A7 1.92978 0.00078 -0.00737 0.00452 -0.00282 1.92696 A8 1.91541 -0.00113 0.00668 -0.00640 0.00027 1.91568 A9 1.91001 -0.00026 0.00572 -0.00162 0.00408 1.91410 A10 1.91023 0.00005 -0.00025 -0.00076 -0.00098 1.90924 A11 1.91543 -0.00028 0.00030 -0.00160 -0.00126 1.91416 A12 1.88236 0.00084 -0.00500 0.00586 0.00080 1.88316 A13 2.12454 -0.00267 -0.00781 -0.01421 -0.02202 2.10252 A14 1.87903 0.00012 -0.00064 0.00584 0.00473 1.88376 A15 1.86191 -0.00133 0.00788 -0.00188 0.00627 1.86818 A16 1.89060 0.00232 -0.02329 0.01153 -0.01191 1.87869 A17 1.92138 0.00004 0.00654 -0.00596 0.00051 1.92188 A18 1.91375 0.00019 -0.00366 0.00001 -0.00407 1.90968 A19 1.99300 -0.00125 0.01287 -0.00837 0.00458 1.99758 A20 1.92466 0.00022 0.00171 0.00274 0.00445 1.92911 A21 1.92314 -0.00042 0.00057 0.00122 0.00178 1.92493 A22 1.93455 0.00022 -0.00060 -0.00055 -0.00115 1.93340 A23 1.89184 0.00012 -0.00130 -0.00023 -0.00154 1.89029 A24 1.89136 -0.00012 -0.00031 -0.00088 -0.00119 1.89017 A25 1.89733 -0.00002 -0.00013 -0.00239 -0.00252 1.89481 A26 1.90760 0.00005 -0.00282 0.00291 0.00006 1.90766 A27 1.94894 -0.00191 -0.00365 -0.01503 -0.01871 1.93023 A28 1.93448 -0.00016 0.00637 -0.00356 0.00281 1.93728 A29 1.88357 0.00100 0.00016 0.00775 0.00785 1.89142 A30 1.88715 0.00024 -0.00121 0.00404 0.00283 1.88998 A31 1.90040 0.00088 0.00108 0.00477 0.00585 1.90625 D1 3.09421 -0.00006 0.00336 -0.00060 0.00277 3.09698 D2 -1.08006 -0.00023 0.00275 -0.00281 -0.00008 -1.08014 D3 0.98233 -0.00004 0.00390 -0.00044 0.00349 0.98582 D4 0.90210 0.00063 -0.00237 0.00195 -0.00041 0.90169 D5 3.01102 0.00046 -0.00298 -0.00026 -0.00327 3.00775 D6 -1.20978 0.00066 -0.00183 0.00211 0.00031 -1.20947 D7 -0.87034 -0.00047 -0.00453 -0.00258 -0.00711 -0.87745 D8 1.23858 -0.00064 -0.00514 -0.00480 -0.00997 1.22861 D9 -2.98222 -0.00044 -0.00400 -0.00242 -0.00639 -2.98861 D10 0.78515 -0.00156 -0.03416 -0.05768 -0.09180 0.69334 D11 2.93422 -0.00064 -0.02924 -0.05628 -0.08554 2.84868 D12 -1.51513 -0.00140 -0.03140 -0.05793 -0.08934 -1.60447 D13 0.56786 0.00043 -0.03272 -0.00140 -0.03409 0.53377 D14 2.62982 -0.00016 -0.02145 -0.00636 -0.02773 2.60208 D15 -1.50039 -0.00111 -0.01445 -0.01087 -0.02542 -1.52581 D16 1.10036 0.00062 -0.00166 -0.00821 -0.00984 1.09052 D17 -3.09506 0.00065 -0.00183 -0.00599 -0.00779 -3.10285 D18 -0.99411 0.00048 -0.00200 -0.00855 -0.01051 -1.00462 D19 3.13432 0.00003 0.00507 -0.00544 -0.00042 3.13390 D20 -1.06110 0.00006 0.00490 -0.00322 0.00163 -1.05947 D21 1.03985 -0.00010 0.00473 -0.00577 -0.00110 1.03875 D22 -0.98756 -0.00061 0.01428 -0.01632 -0.00202 -0.98957 D23 1.10021 -0.00059 0.01411 -0.01410 0.00004 1.10024 D24 -3.08202 -0.00075 0.01394 -0.01665 -0.00269 -3.08472 D25 -0.74707 0.00005 -0.10657 -0.12161 -0.22799 -0.97505 D26 1.33570 0.00013 -0.11056 -0.11946 -0.22980 1.10590 D27 -2.82533 -0.00017 -0.10722 -0.12623 -0.23325 -3.05857 D28 -2.79314 -0.00152 -0.08932 -0.13520 -0.22468 -3.01782 D29 -0.71037 -0.00143 -0.09332 -0.13305 -0.22650 -0.93687 D30 1.41178 -0.00174 -0.08998 -0.13983 -0.22994 1.18184 D31 1.32464 -0.00080 -0.10424 -0.12119 -0.22551 1.09912 D32 -2.87578 -0.00071 -0.10823 -0.11904 -0.22733 -3.10311 D33 -0.75362 -0.00102 -0.10489 -0.12582 -0.23077 -0.98439 Item Value Threshold Converged? Maximum Force 0.006153 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.381048 0.001800 NO RMS Displacement 0.115110 0.001200 NO Predicted change in Energy=-1.517975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.344458 -1.760089 -0.667115 2 15 0 -1.759269 -1.355839 -0.778193 3 9 0 -2.284295 -0.406426 0.378644 4 6 0 -2.968134 -2.699735 -0.729610 5 1 0 -3.983019 -2.300454 -0.772719 6 1 0 -2.806600 -3.373150 -1.576077 7 1 0 -2.838878 -3.277753 0.188814 8 8 0 -2.151140 -0.423374 -2.016115 9 6 0 -1.562383 -0.655910 -3.336202 10 1 0 -1.357955 -1.731262 -3.430747 11 6 0 -2.593908 -0.227975 -4.365109 12 1 0 -2.808571 0.841498 -4.271726 13 1 0 -2.221730 -0.416841 -5.376949 14 1 0 -3.528415 -0.778729 -4.229557 15 6 0 -0.253141 0.115000 -3.399161 16 1 0 -0.443742 1.170737 -3.178809 17 1 0 0.454532 -0.268558 -2.660568 18 1 0 0.194454 0.047455 -4.396303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.475617 0.000000 3 F 2.586306 1.585973 0.000000 4 C 2.787564 1.808251 2.637258 0.000000 5 H 3.679983 2.416070 2.792605 1.091456 0.000000 6 H 3.080636 2.408955 3.590987 1.093657 1.783261 7 H 3.042705 2.407159 2.930549 1.092848 1.785699 8 O 2.621203 1.598595 2.398519 2.739415 2.902627 9 C 3.134737 2.659337 3.792556 3.598288 3.890430 10 H 2.943751 2.708882 4.138207 3.290404 3.778896 11 C 4.591574 3.851580 4.757194 4.412085 4.373793 12 H 5.082650 4.258415 4.843359 5.011225 4.847086 13 H 5.245093 4.716370 5.755942 5.231298 5.277221 14 H 4.877668 3.921077 4.787688 4.031601 3.804213 15 C 3.314872 3.361736 4.320797 4.735021 5.161842 16 H 3.861115 3.725206 4.304713 5.229884 5.510437 17 H 2.614748 3.102649 4.093531 4.621024 5.233014 18 H 4.179053 4.344766 5.399104 5.567194 6.007855 6 7 8 9 10 6 H 0.000000 7 H 1.767762 0.000000 8 O 3.053594 3.671809 0.000000 9 C 3.468358 4.574849 1.464014 0.000000 10 H 2.869525 4.205472 2.083482 1.098686 0.000000 11 C 4.209045 5.486290 2.398332 1.518493 2.158815 12 H 5.002978 6.071703 2.668314 2.161116 3.070933 13 H 4.850615 6.288355 3.361581 2.157902 2.502301 14 H 3.780608 5.122752 2.631062 2.162973 2.501263 15 C 4.691587 5.574082 2.409370 1.520652 2.151813 16 H 5.366448 6.071790 2.609263 2.147736 3.053008 17 H 4.631371 5.293467 2.688646 2.162052 2.453118 18 H 5.353554 6.425062 3.374727 2.169104 2.550707 11 12 13 14 15 11 C 0.000000 12 H 1.094794 0.000000 13 H 1.094535 1.774631 0.000000 14 H 1.093165 1.773440 1.776204 0.000000 15 C 2.555362 2.796318 2.840747 3.495102 0.000000 16 H 2.826113 2.625887 3.242446 3.797328 1.095200 17 H 3.492863 3.804720 3.816161 4.311133 1.092446 18 H 2.802106 3.108727 2.648619 3.817086 1.095078 16 17 18 16 H 0.000000 17 H 1.773990 0.000000 18 H 1.775203 1.783334 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.110441 1.360993 0.860522 2 15 0 -1.044322 0.140599 0.033654 3 9 0 -1.823069 0.215280 -1.345941 4 6 0 -1.748297 -1.351243 0.774329 5 1 0 -1.693795 -2.186199 0.073506 6 1 0 -1.199891 -1.605726 1.685687 7 1 0 -2.790203 -1.168999 1.049166 8 8 0 0.388440 -0.262365 -0.549716 9 6 0 1.592342 -0.112986 0.269821 10 1 0 1.305972 -0.256017 1.320843 11 6 0 2.561054 -1.200435 -0.160146 12 1 0 2.844956 -1.068848 -1.209268 13 1 0 3.469464 -1.162160 0.449224 14 1 0 2.108460 -2.189222 -0.048481 15 6 0 2.109527 1.303694 0.075091 16 1 0 2.274829 1.485195 -0.992241 17 1 0 1.381405 2.032054 0.439465 18 1 0 3.059513 1.450209 0.599737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7390791 1.1470397 1.0332644 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.5179701840 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.025525 0.001464 0.004669 Ang= -2.98 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=118699264. 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) = -750.196672582 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0066 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 8 0.002292086 -0.001204423 0.000899029 2 15 -0.000330940 -0.002206940 0.002698397 3 9 0.000482827 0.000286618 0.001587544 4 6 -0.000390583 -0.001038249 0.000143477 5 1 -0.000475532 -0.000242716 0.000028137 6 1 0.000246899 0.001103649 -0.000152701 7 1 0.000000234 0.000820011 0.000152256 8 8 -0.006581310 0.001500691 -0.004230782 9 6 0.005318720 -0.001688875 0.002541170 10 1 -0.000639534 0.000508552 -0.001552749 11 6 -0.001157106 0.001018132 0.000444261 12 1 0.000119036 -0.000326492 0.000211210 13 1 0.000305313 -0.000180797 0.000463480 14 1 -0.000214174 -0.000147117 -0.000308154 15 6 0.001378544 0.003082783 -0.001691294 16 1 0.000295674 0.000019960 -0.000734779 17 1 -0.000631439 -0.000497402 -0.000611794 18 1 -0.000018715 -0.000807386 0.000113292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581310 RMS 0.001667255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006042280 RMS 0.001227376 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.41D-03 DEPred=-1.52D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 1.2000D+00 2.1174D+00 Trust test= 9.29D-01 RLast= 7.06D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00282 0.00899 0.01177 0.01516 Eigenvalues --- 0.03992 0.04858 0.05473 0.05504 0.05557 Eigenvalues --- 0.05691 0.05992 0.06149 0.07207 0.07994 Eigenvalues --- 0.10576 0.15565 0.15886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16070 0.16129 0.16371 Eigenvalues --- 0.16848 0.18842 0.19849 0.21329 0.24374 Eigenvalues --- 0.24662 0.26140 0.28106 0.29916 0.36572 Eigenvalues --- 0.37154 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37312 0.37369 0.37743 Eigenvalues --- 0.44744 0.48603 0.74642 RFO step: Lambda=-6.92685624D-04 EMin= 2.30797911D-03 Quartic linear search produced a step of 0.27069. Iteration 1 RMS(Cart)= 0.06512299 RMS(Int)= 0.00152227 Iteration 2 RMS(Cart)= 0.00208945 RMS(Int)= 0.00004087 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00004084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78851 0.00259 0.00082 0.00330 0.00412 2.79263 R2 2.99705 0.00117 0.00019 0.00226 0.00245 2.99950 R3 3.41710 -0.00006 -0.00017 -0.00058 -0.00074 3.41636 R4 3.02091 0.00604 0.00045 0.01368 0.01414 3.03504 R5 2.06255 0.00035 -0.00001 0.00048 0.00047 2.06302 R6 2.06671 -0.00052 -0.00019 -0.00128 -0.00147 2.06524 R7 2.06518 -0.00031 -0.00020 -0.00093 -0.00113 2.06405 R8 2.76658 0.00277 0.00193 0.00430 0.00623 2.77282 R9 2.07622 -0.00048 -0.00013 -0.00161 -0.00173 2.07448 R10 2.86954 0.00020 -0.00077 0.00293 0.00216 2.87170 R11 2.87362 0.00191 -0.00319 0.00470 0.00151 2.87513 R12 2.06886 -0.00032 -0.00022 -0.00103 -0.00125 2.06761 R13 2.06837 -0.00029 -0.00008 -0.00061 -0.00069 2.06768 R14 2.06578 0.00022 -0.00022 0.00031 0.00009 2.06587 R15 2.06963 -0.00018 0.00060 0.00004 0.00064 2.07027 R16 2.06442 -0.00065 -0.00012 -0.00128 -0.00140 2.06302 R17 2.06940 -0.00006 0.00012 -0.00098 -0.00085 2.06854 A1 2.01141 -0.00068 0.00122 -0.00323 -0.00202 2.00939 A2 2.02123 -0.00002 0.00101 0.00050 0.00150 2.02273 A3 2.04106 0.00116 -0.00268 0.00251 -0.00018 2.04089 A4 1.77623 -0.00009 -0.00172 0.00040 -0.00131 1.77492 A5 1.70572 0.00108 0.00218 0.00572 0.00790 1.71362 A6 1.86548 -0.00150 0.00024 -0.00561 -0.00538 1.86011 A7 1.92696 0.00083 -0.00076 0.00412 0.00336 1.93032 A8 1.91568 -0.00122 0.00007 -0.00720 -0.00713 1.90855 A9 1.91410 -0.00064 0.00111 -0.00351 -0.00240 1.91169 A10 1.90924 0.00010 -0.00027 -0.00016 -0.00042 1.90883 A11 1.91416 -0.00010 -0.00034 -0.00045 -0.00079 1.91337 A12 1.88316 0.00104 0.00022 0.00724 0.00745 1.89061 A13 2.10252 0.00142 -0.00596 -0.00442 -0.01038 2.09214 A14 1.88376 0.00007 0.00128 0.00960 0.01073 1.89449 A15 1.86818 -0.00267 0.00170 -0.01524 -0.01349 1.85470 A16 1.87869 0.00392 -0.00322 0.01899 0.01568 1.89437 A17 1.92188 0.00039 0.00014 -0.00754 -0.00740 1.91449 A18 1.90968 0.00008 -0.00110 0.00364 0.00239 1.91207 A19 1.99758 -0.00168 0.00124 -0.00806 -0.00679 1.99079 A20 1.92911 -0.00023 0.00120 -0.00113 0.00007 1.92918 A21 1.92493 -0.00079 0.00048 -0.00404 -0.00355 1.92137 A22 1.93340 0.00055 -0.00031 0.00343 0.00312 1.93652 A23 1.89029 0.00043 -0.00042 0.00155 0.00113 1.89142 A24 1.89017 0.00000 -0.00032 0.00109 0.00076 1.89093 A25 1.89481 0.00005 -0.00068 -0.00084 -0.00152 1.89329 A26 1.90766 0.00100 0.00002 0.01124 0.01128 1.91893 A27 1.93023 -0.00086 -0.00507 -0.00810 -0.01323 1.91699 A28 1.93728 -0.00077 0.00076 -0.00820 -0.00752 1.92977 A29 1.89142 0.00042 0.00213 0.00822 0.01038 1.90180 A30 1.88998 0.00001 0.00077 0.00197 0.00275 1.89273 A31 1.90625 0.00025 0.00158 -0.00450 -0.00308 1.90317 D1 3.09698 -0.00034 0.00075 0.00037 0.00112 3.09810 D2 -1.08014 -0.00047 -0.00002 -0.00184 -0.00186 -1.08201 D3 0.98582 -0.00033 0.00095 0.00057 0.00152 0.98734 D4 0.90169 0.00059 -0.00011 0.00386 0.00375 0.90544 D5 3.00775 0.00046 -0.00088 0.00165 0.00076 3.00851 D6 -1.20947 0.00061 0.00008 0.00406 0.00414 -1.20533 D7 -0.87745 -0.00013 -0.00193 -0.00091 -0.00284 -0.88029 D8 1.22861 -0.00026 -0.00270 -0.00312 -0.00582 1.22279 D9 -2.98861 -0.00011 -0.00173 -0.00071 -0.00244 -2.99105 D10 0.69334 -0.00135 -0.02485 -0.06204 -0.08688 0.60646 D11 2.84868 -0.00086 -0.02315 -0.06075 -0.08390 2.76478 D12 -1.60447 -0.00090 -0.02418 -0.05956 -0.08376 -1.68823 D13 0.53377 0.00059 -0.00923 0.00430 -0.00483 0.52894 D14 2.60208 -0.00034 -0.00751 -0.00767 -0.01517 2.58691 D15 -1.52581 -0.00164 -0.00688 -0.01526 -0.02224 -1.54806 D16 1.09052 0.00113 -0.00266 -0.01249 -0.01514 1.07538 D17 -3.10285 0.00102 -0.00211 -0.01388 -0.01598 -3.11882 D18 -1.00462 0.00093 -0.00285 -0.01535 -0.01819 -1.02281 D19 3.13390 -0.00009 -0.00011 -0.01373 -0.01384 3.12006 D20 -1.05947 -0.00020 0.00044 -0.01512 -0.01467 -1.07414 D21 1.03875 -0.00029 -0.00030 -0.01659 -0.01688 1.02187 D22 -0.98957 -0.00092 -0.00055 -0.02087 -0.02143 -1.01100 D23 1.10024 -0.00103 0.00001 -0.02226 -0.02226 1.07798 D24 -3.08472 -0.00112 -0.00073 -0.02373 -0.02447 -3.10919 D25 -0.97505 0.00100 -0.06171 -0.00195 -0.06362 -1.03867 D26 1.10590 0.00161 -0.06220 0.01026 -0.05196 1.05394 D27 -3.05857 0.00083 -0.06314 -0.00648 -0.06952 -3.12809 D28 -3.01782 -0.00132 -0.06082 -0.02590 -0.08675 -3.10457 D29 -0.93687 -0.00071 -0.06131 -0.01370 -0.07509 -1.01196 D30 1.18184 -0.00149 -0.06224 -0.03043 -0.09265 1.08919 D31 1.09912 -0.00067 -0.06104 -0.01289 -0.07395 1.02518 D32 -3.10311 -0.00006 -0.06153 -0.00068 -0.06229 3.11779 D33 -0.98439 -0.00084 -0.06247 -0.01742 -0.07985 -1.06425 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.206400 0.001800 NO RMS Displacement 0.064951 0.001200 NO Predicted change in Energy=-4.623548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.348074 -1.862004 -0.737152 2 15 0 -1.750531 -1.399554 -0.793136 3 9 0 -2.190997 -0.438044 0.390463 4 6 0 -3.011995 -2.691529 -0.704483 5 1 0 -4.011786 -2.253097 -0.708664 6 1 0 -2.906051 -3.360573 -1.562120 7 1 0 -2.871836 -3.276821 0.206998 8 8 0 -2.154403 -0.448432 -2.022662 9 6 0 -1.535473 -0.651293 -3.337493 10 1 0 -1.295430 -1.716592 -3.449801 11 6 0 -2.579923 -0.250539 -4.365995 12 1 0 -2.845652 0.804699 -4.252024 13 1 0 -2.188791 -0.400416 -5.376817 14 1 0 -3.488451 -0.848137 -4.253891 15 6 0 -0.255424 0.168599 -3.401291 16 1 0 -0.483426 1.229716 -3.252116 17 1 0 0.433826 -0.159336 -2.620771 18 1 0 0.227766 0.051947 -4.376548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.477796 0.000000 3 F 2.587574 1.587267 0.000000 4 C 2.790279 1.807858 2.636501 0.000000 5 H 3.684637 2.418459 2.796027 1.091706 0.000000 6 H 3.077260 2.402531 3.586789 1.092879 1.782565 7 H 3.043436 2.404522 2.925040 1.092250 1.784919 8 O 2.629362 1.606076 2.413424 2.739442 2.904010 9 C 3.104434 2.660808 3.791152 3.643545 3.950777 10 H 2.876994 2.713946 4.145401 3.381401 3.896185 11 C 4.554829 3.843625 4.776014 4.421741 4.408689 12 H 5.069865 4.245224 4.850326 4.983606 4.823421 13 H 5.201055 4.711739 5.767403 5.268546 5.342976 14 H 4.822587 3.911682 4.839585 4.027829 3.849211 15 C 3.351055 3.390711 4.300215 4.801228 5.217768 16 H 3.987743 3.816438 4.354951 5.316038 5.572114 17 H 2.656778 3.106414 4.004360 4.685920 5.272897 18 H 4.152108 4.342966 5.367951 5.613090 6.061386 6 7 8 9 10 6 H 0.000000 7 H 1.771430 0.000000 8 O 3.042636 3.672312 0.000000 9 C 3.517190 4.608978 1.467313 0.000000 10 H 2.976594 4.276863 2.093511 1.097769 0.000000 11 C 4.200046 5.491436 2.389862 1.519636 2.153752 12 H 4.958702 6.045029 2.649192 2.161677 3.066539 13 H 4.881486 6.318169 3.354675 2.156063 2.498761 14 H 3.727889 5.116469 2.630177 2.166254 2.492010 15 C 4.781571 5.633497 2.426410 1.521453 2.153581 16 H 5.458566 6.162698 2.668314 2.156916 3.062541 17 H 4.745886 5.351859 2.672123 2.152638 2.470356 18 H 5.420987 6.457331 3.386132 2.164069 2.511317 11 12 13 14 15 11 C 0.000000 12 H 1.094134 0.000000 13 H 1.094170 1.774522 0.000000 14 H 1.093213 1.773433 1.774974 0.000000 15 C 2.551397 2.799580 2.822125 3.494730 0.000000 16 H 2.797709 2.600108 3.174894 3.788297 1.095539 17 H 3.483792 3.787522 3.812089 4.304159 1.091704 18 H 2.823956 3.166708 2.654226 3.825632 1.094626 16 17 18 16 H 0.000000 17 H 1.780284 0.000000 18 H 1.776874 1.780408 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.083370 1.304830 0.953604 2 15 0 -1.045481 0.139544 0.045555 3 9 0 -1.815698 0.330844 -1.329067 4 6 0 -1.795888 -1.378814 0.677875 5 1 0 -1.759615 -2.167891 -0.075692 6 1 0 -1.256214 -1.705007 1.570474 7 1 0 -2.834102 -1.184634 0.956110 8 8 0 0.387926 -0.271694 -0.550858 9 6 0 1.594369 -0.108482 0.268203 10 1 0 1.319447 -0.233566 1.323603 11 6 0 2.545017 -1.218464 -0.148335 12 1 0 2.811044 -1.119512 -1.205013 13 1 0 3.463303 -1.168952 0.444546 14 1 0 2.088693 -2.200590 0.001032 15 6 0 2.142859 1.293411 0.047576 16 1 0 2.384162 1.437983 -1.011234 17 1 0 1.398158 2.033781 0.346055 18 1 0 3.054029 1.446640 0.634513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7416905 1.1419158 1.0280480 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.6635002614 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.017605 0.001013 0.005753 Ang= -2.13 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=118699264. 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) = -750.197251156 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0066 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 8 -0.000244874 -0.000142015 0.000297037 2 15 0.000515587 -0.000356400 0.000548761 3 9 0.000618389 0.000240172 0.000742156 4 6 -0.000368970 -0.000130120 0.000094931 5 1 -0.000192078 -0.000035429 -0.000047248 6 1 0.000160233 0.000329692 -0.000153603 7 1 0.000061504 0.000221003 0.000183413 8 8 -0.002006547 -0.001784970 -0.001433183 9 6 0.001041515 0.000777047 0.000271720 10 1 0.000044943 0.000389373 0.000325019 11 6 -0.000542654 0.000316384 -0.000382638 12 1 0.000068519 0.000023582 0.000189039 13 1 0.000141600 -0.000016429 -0.000089146 14 1 -0.000128554 -0.000140589 -0.000068796 15 6 -0.000113813 0.001124197 0.000144105 16 1 0.000315068 -0.000546765 -0.000107409 17 1 0.000587871 0.000105078 -0.000419602 18 1 0.000042261 -0.000373810 -0.000094557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006547 RMS 0.000554939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930161 RMS 0.000483001 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -5.79D-04 DEPred=-4.62D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.0182D+00 8.2880D-01 Trust test= 1.25D+00 RLast= 2.76D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00300 0.00900 0.01004 0.01233 Eigenvalues --- 0.04051 0.05026 0.05491 0.05540 0.05574 Eigenvalues --- 0.05608 0.05998 0.06185 0.07257 0.08137 Eigenvalues --- 0.10578 0.15278 0.15935 0.15977 0.16000 Eigenvalues --- 0.16000 0.16002 0.16067 0.16245 0.16382 Eigenvalues --- 0.16806 0.18270 0.19910 0.21298 0.24269 Eigenvalues --- 0.24623 0.26772 0.27814 0.30004 0.36064 Eigenvalues --- 0.37151 0.37211 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37331 0.37459 0.37603 Eigenvalues --- 0.44424 0.47061 0.75178 RFO step: Lambda=-2.82496903D-04 EMin= 2.25786389D-03 Quartic linear search produced a step of 0.58012. Iteration 1 RMS(Cart)= 0.08114912 RMS(Int)= 0.00214225 Iteration 2 RMS(Cart)= 0.00301869 RMS(Int)= 0.00003138 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79263 -0.00018 0.00239 -0.00090 0.00149 2.79412 R2 2.99950 0.00053 0.00142 0.00092 0.00234 3.00184 R3 3.41636 -0.00003 -0.00043 -0.00041 -0.00084 3.41552 R4 3.03504 0.00134 0.00820 0.00044 0.00865 3.04369 R5 2.06302 0.00016 0.00027 0.00052 0.00079 2.06382 R6 2.06524 -0.00007 -0.00085 0.00002 -0.00083 2.06441 R7 2.06405 0.00004 -0.00066 0.00034 -0.00032 2.06373 R8 2.77282 0.00059 0.00362 0.00101 0.00463 2.77745 R9 2.07448 -0.00040 -0.00101 -0.00139 -0.00239 2.07209 R10 2.87170 0.00060 0.00125 0.00220 0.00346 2.87515 R11 2.87513 0.00089 0.00088 0.00146 0.00234 2.87746 R12 2.06761 0.00003 -0.00072 0.00027 -0.00045 2.06716 R13 2.06768 0.00014 -0.00040 0.00073 0.00033 2.06801 R14 2.06587 0.00018 0.00005 0.00056 0.00061 2.06648 R15 2.07027 -0.00061 0.00037 -0.00206 -0.00168 2.06859 R16 2.06302 0.00004 -0.00081 0.00071 -0.00010 2.06292 R17 2.06854 0.00014 -0.00049 0.00073 0.00023 2.06878 A1 2.00939 -0.00057 -0.00117 -0.00341 -0.00459 2.00480 A2 2.02273 0.00021 0.00087 0.00170 0.00257 2.02529 A3 2.04089 0.00050 -0.00010 0.00013 0.00003 2.04091 A4 1.77492 0.00021 -0.00076 0.00052 -0.00023 1.77469 A5 1.71362 0.00047 0.00458 0.00476 0.00935 1.72297 A6 1.86011 -0.00085 -0.00312 -0.00336 -0.00648 1.85362 A7 1.93032 0.00026 0.00195 0.00082 0.00277 1.93309 A8 1.90855 -0.00050 -0.00414 -0.00318 -0.00732 1.90123 A9 1.91169 -0.00025 -0.00139 -0.00046 -0.00185 1.90984 A10 1.90883 0.00007 -0.00024 -0.00015 -0.00039 1.90844 A11 1.91337 0.00002 -0.00046 0.00043 -0.00003 1.91335 A12 1.89061 0.00040 0.00432 0.00256 0.00688 1.89749 A13 2.09214 0.00193 -0.00602 0.00564 -0.00038 2.09176 A14 1.89449 -0.00031 0.00623 -0.00584 0.00030 1.89480 A15 1.85470 -0.00057 -0.00782 0.00170 -0.00609 1.84861 A16 1.89437 0.00126 0.00910 0.00378 0.01283 1.90720 A17 1.91449 0.00046 -0.00429 0.00445 0.00015 1.91464 A18 1.91207 -0.00021 0.00139 -0.00524 -0.00395 1.90812 A19 1.99079 -0.00063 -0.00394 0.00097 -0.00294 1.98785 A20 1.92918 -0.00027 0.00004 -0.00191 -0.00188 1.92731 A21 1.92137 -0.00011 -0.00206 0.00031 -0.00175 1.91963 A22 1.93652 0.00013 0.00181 0.00053 0.00234 1.93886 A23 1.89142 0.00016 0.00065 0.00047 0.00112 1.89254 A24 1.89093 0.00009 0.00044 0.00048 0.00093 1.89185 A25 1.89329 0.00001 -0.00088 0.00016 -0.00072 1.89257 A26 1.91893 0.00031 0.00654 0.00213 0.00868 1.92762 A27 1.91699 0.00087 -0.00768 0.00776 0.00000 1.91699 A28 1.92977 -0.00061 -0.00436 -0.00540 -0.00981 1.91996 A29 1.90180 -0.00030 0.00602 0.00033 0.00633 1.90814 A30 1.89273 0.00010 0.00159 0.00045 0.00208 1.89481 A31 1.90317 -0.00038 -0.00179 -0.00536 -0.00730 1.89587 D1 3.09810 -0.00013 0.00065 0.00260 0.00325 3.10136 D2 -1.08201 -0.00020 -0.00108 0.00089 -0.00019 -1.08220 D3 0.98734 -0.00016 0.00088 0.00184 0.00273 0.99007 D4 0.90544 0.00031 0.00217 0.00551 0.00768 0.91312 D5 3.00851 0.00024 0.00044 0.00380 0.00424 3.01275 D6 -1.20533 0.00028 0.00240 0.00475 0.00715 -1.19817 D7 -0.88029 -0.00004 -0.00164 0.00112 -0.00053 -0.88082 D8 1.22279 -0.00011 -0.00338 -0.00059 -0.00397 1.21882 D9 -2.99105 -0.00007 -0.00142 0.00036 -0.00106 -2.99211 D10 0.60646 -0.00093 -0.05040 -0.07415 -0.12455 0.48191 D11 2.76478 -0.00105 -0.04867 -0.07492 -0.12357 2.64121 D12 -1.68823 -0.00086 -0.04859 -0.07349 -0.12210 -1.81033 D13 0.52894 -0.00006 -0.00280 -0.00096 -0.00370 0.52524 D14 2.58691 0.00002 -0.00880 0.00219 -0.00661 2.58031 D15 -1.54806 -0.00036 -0.01290 0.00649 -0.00650 -1.55456 D16 1.07538 0.00039 -0.00878 -0.01309 -0.02187 1.05351 D17 -3.11882 0.00035 -0.00927 -0.01352 -0.02278 3.14158 D18 -1.02281 0.00038 -0.01055 -0.01278 -0.02333 -1.04614 D19 3.12006 -0.00005 -0.00803 -0.01676 -0.02479 3.09527 D20 -1.07414 -0.00009 -0.00851 -0.01719 -0.02569 -1.09984 D21 1.02187 -0.00006 -0.00979 -0.01645 -0.02624 0.99563 D22 -1.01100 -0.00042 -0.01243 -0.01951 -0.03195 -1.04295 D23 1.07798 -0.00046 -0.01291 -0.01993 -0.03285 1.04513 D24 -3.10919 -0.00043 -0.01420 -0.01919 -0.03340 3.14060 D25 -1.03867 0.00005 -0.03690 -0.00364 -0.04054 -1.07921 D26 1.05394 0.00042 -0.03014 0.00295 -0.02720 1.02674 D27 -3.12809 0.00011 -0.04033 -0.00215 -0.04241 3.11268 D28 -3.10457 -0.00020 -0.05032 0.00419 -0.04615 3.13246 D29 -1.01196 0.00017 -0.04356 0.01078 -0.03282 -1.04477 D30 1.08919 -0.00014 -0.05375 0.00568 -0.04803 1.04116 D31 1.02518 -0.00019 -0.04290 0.00169 -0.04124 0.98394 D32 3.11779 0.00018 -0.03613 0.00828 -0.02790 3.08989 D33 -1.06425 -0.00013 -0.04632 0.00318 -0.04311 -1.10736 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.245265 0.001800 NO RMS Displacement 0.081135 0.001200 NO Predicted change in Energy=-2.294170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.362488 -1.991793 -0.832539 2 15 0 -1.741049 -1.457369 -0.819271 3 9 0 -2.063938 -0.472060 0.384166 4 6 0 -3.063870 -2.678337 -0.657614 5 1 0 -4.039370 -2.189006 -0.616504 6 1 0 -3.032401 -3.351012 -1.517810 7 1 0 -2.908626 -3.263886 0.251051 8 8 0 -2.162936 -0.496702 -2.041287 9 6 0 -1.508832 -0.646375 -3.348937 10 1 0 -1.217515 -1.695873 -3.475451 11 6 0 -2.559384 -0.277139 -4.385693 12 1 0 -2.893086 0.754435 -4.240427 13 1 0 -2.139192 -0.366438 -5.392198 14 1 0 -3.430221 -0.934751 -4.314893 15 6 0 -0.264827 0.230653 -3.391991 16 1 0 -0.536039 1.284865 -3.276504 17 1 0 0.418708 -0.056446 -2.590711 18 1 0 0.248415 0.105828 -4.350886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478585 0.000000 3 F 2.585515 1.588506 0.000000 4 C 2.792741 1.807416 2.636821 0.000000 5 H 3.688499 2.420473 2.802067 1.092124 0.000000 6 H 3.073354 2.396128 3.583825 1.092438 1.782301 7 H 3.045522 2.402567 2.919848 1.092081 1.785105 8 O 2.634005 1.610650 2.427598 2.736012 2.900846 9 C 3.075144 2.666617 3.778173 3.713520 4.031070 10 H 2.793496 2.717768 4.136520 3.509198 4.047175 11 C 4.515671 3.844734 4.799481 4.463051 4.477988 12 H 5.055630 4.233625 4.855784 4.964840 4.807352 13 H 5.156447 4.718083 5.777819 5.349410 5.453410 14 H 4.759738 3.917372 4.915482 4.068168 3.952505 15 C 3.391106 3.412849 4.241458 4.875826 5.273069 16 H 4.091402 3.874260 4.338406 5.381030 5.605061 17 H 2.728920 3.124922 3.896942 4.768598 5.321632 18 H 4.141495 4.344405 5.301098 5.688854 6.131637 6 7 8 9 10 6 H 0.000000 7 H 1.775326 0.000000 8 O 3.029370 3.669901 0.000000 9 C 3.604074 4.665908 1.469763 0.000000 10 H 3.140964 4.382390 2.094913 1.096502 0.000000 11 C 4.230507 5.526483 2.387806 1.521465 2.154521 12 H 4.928159 6.026651 2.633378 2.161755 3.065410 13 H 4.971557 6.390109 3.353525 2.156533 2.508148 14 H 3.717560 5.152162 2.639541 2.169785 2.485968 15 C 4.899015 5.698529 2.440546 1.522689 2.150834 16 H 5.551233 6.226070 2.710449 2.163622 3.064113 17 H 4.890341 5.425351 2.675926 2.153679 2.479458 18 H 5.544350 6.519180 3.392919 2.158154 2.482230 11 12 13 14 15 11 C 0.000000 12 H 1.093895 0.000000 13 H 1.094343 1.775187 0.000000 14 H 1.093537 1.774093 1.774914 0.000000 15 C 2.551526 2.811038 2.805457 3.497089 0.000000 16 H 2.786410 2.601187 3.126190 3.792259 1.094648 17 H 3.484207 3.787753 3.806216 4.307955 1.091649 18 H 2.834010 3.209661 2.647269 3.823148 1.094750 16 17 18 16 H 0.000000 17 H 1.783528 0.000000 18 H 1.777581 1.775823 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.056866 1.217715 1.066556 2 15 0 -1.046775 0.133682 0.061079 3 9 0 -1.786286 0.479603 -1.301571 4 6 0 -1.867174 -1.403071 0.542832 5 1 0 -1.844179 -2.126872 -0.274676 6 1 0 -1.353700 -1.821769 1.411426 7 1 0 -2.903046 -1.191486 0.816404 8 8 0 0.386054 -0.290914 -0.539682 9 6 0 1.601186 -0.105340 0.266059 10 1 0 1.335501 -0.201128 1.325565 11 6 0 2.541467 -1.233656 -0.130969 12 1 0 2.777077 -1.176766 -1.197673 13 1 0 3.475539 -1.158503 0.434229 14 1 0 2.092251 -2.209863 0.071631 15 6 0 2.165293 1.285950 0.011742 16 1 0 2.445655 1.398423 -1.040399 17 1 0 1.419981 2.040700 0.269732 18 1 0 3.054985 1.447899 0.628751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7475023 1.1359227 1.0220248 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 524.8548628254 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.023102 0.002190 0.006136 Ang= -2.75 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=118699264. 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) = -750.197603489 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0067 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 8 -0.001065621 0.000374540 -0.000180086 2 15 0.000444980 0.001046232 -0.000888425 3 9 0.000479116 0.000209876 0.000368511 4 6 -0.000344038 0.000633842 0.000094857 5 1 0.000136399 0.000001270 -0.000098056 6 1 0.000005885 -0.000227027 -0.000010703 7 1 0.000007802 -0.000124163 0.000030793 8 8 0.000690180 -0.003262613 -0.000064820 9 6 -0.000843457 0.001195572 -0.000468178 10 1 0.000188795 0.000090804 0.000898177 11 6 0.000315601 -0.000018378 -0.000291004 12 1 0.000007001 0.000163914 0.000012735 13 1 -0.000037104 0.000048414 -0.000097709 14 1 0.000089114 0.000021321 0.000140145 15 6 -0.000877576 -0.000456323 0.000470478 16 1 0.000223324 -0.000144780 0.000345614 17 1 0.000562652 0.000273060 -0.000123383 18 1 0.000016946 0.000174439 -0.000138947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262613 RMS 0.000621531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749376 RMS 0.000423579 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.52D-04 DEPred=-2.29D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.0182D+00 7.8012D-01 Trust test= 1.54D+00 RLast= 2.60D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00258 0.00533 0.00901 0.01206 Eigenvalues --- 0.04176 0.05008 0.05483 0.05575 0.05590 Eigenvalues --- 0.05733 0.06004 0.06228 0.07283 0.08265 Eigenvalues --- 0.10742 0.15357 0.15935 0.15986 0.16000 Eigenvalues --- 0.16002 0.16038 0.16070 0.16228 0.16434 Eigenvalues --- 0.16826 0.19759 0.20002 0.21438 0.24017 Eigenvalues --- 0.24619 0.27482 0.29006 0.30405 0.36599 Eigenvalues --- 0.37172 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37241 0.37279 0.37343 0.37500 0.38054 Eigenvalues --- 0.45809 0.52687 0.76974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.96726720D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27141 -1.27141 Iteration 1 RMS(Cart)= 0.12758194 RMS(Int)= 0.01989436 Iteration 2 RMS(Cart)= 0.06480634 RMS(Int)= 0.00130932 Iteration 3 RMS(Cart)= 0.00201620 RMS(Int)= 0.00004929 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79412 -0.00113 0.00190 0.00026 0.00215 2.79627 R2 3.00184 0.00031 0.00298 0.00249 0.00546 3.00731 R3 3.41552 -0.00005 -0.00106 -0.00093 -0.00199 3.41353 R4 3.04369 -0.00175 0.01099 -0.00148 0.00951 3.05320 R5 2.06382 -0.00012 0.00101 -0.00019 0.00082 2.06463 R6 2.06441 0.00015 -0.00106 -0.00028 -0.00134 2.06307 R7 2.06373 0.00009 -0.00041 -0.00030 -0.00070 2.06303 R8 2.77745 -0.00096 0.00589 0.00072 0.00661 2.78406 R9 2.07209 -0.00014 -0.00304 -0.00136 -0.00440 2.06769 R10 2.87515 -0.00005 0.00439 -0.00258 0.00181 2.87697 R11 2.87746 -0.00016 0.00297 -0.00174 0.00123 2.87870 R12 2.06716 0.00015 -0.00057 -0.00001 -0.00058 2.06658 R13 2.06801 0.00007 0.00042 -0.00045 -0.00004 2.06797 R14 2.06648 -0.00008 0.00078 -0.00039 0.00039 2.06687 R15 2.06859 -0.00016 -0.00214 0.00025 -0.00189 2.06670 R16 2.06292 0.00019 -0.00013 -0.00016 -0.00029 2.06263 R17 2.06878 0.00011 0.00030 0.00045 0.00075 2.06953 A1 2.00480 -0.00031 -0.00584 -0.00279 -0.00864 1.99616 A2 2.02529 0.00046 0.00327 0.00387 0.00710 2.03240 A3 2.04091 -0.00008 0.00003 -0.00327 -0.00325 2.03766 A4 1.77469 0.00010 -0.00029 -0.00159 -0.00179 1.77291 A5 1.72297 0.00025 0.01189 0.01046 0.02238 1.74535 A6 1.85362 -0.00044 -0.00824 -0.00587 -0.01410 1.83952 A7 1.93309 -0.00012 0.00353 0.00028 0.00380 1.93689 A8 1.90123 0.00015 -0.00931 -0.00209 -0.01141 1.88982 A9 1.90984 0.00007 -0.00236 0.00050 -0.00186 1.90797 A10 1.90844 -0.00001 -0.00049 -0.00042 -0.00092 1.90752 A11 1.91335 0.00005 -0.00004 0.00007 0.00003 1.91338 A12 1.89749 -0.00014 0.00875 0.00169 0.01043 1.90792 A13 2.09176 0.00173 -0.00049 0.00503 0.00454 2.09629 A14 1.89480 -0.00026 0.00039 0.00022 0.00059 1.89538 A15 1.84861 0.00052 -0.00774 -0.00299 -0.01068 1.83793 A16 1.90720 -0.00039 0.01631 0.00014 0.01642 1.92361 A17 1.91464 0.00031 0.00019 0.00520 0.00536 1.92000 A18 1.90812 0.00003 -0.00502 0.00137 -0.00368 1.90444 A19 1.98785 -0.00023 -0.00374 -0.00394 -0.00765 1.98020 A20 1.92731 -0.00004 -0.00238 0.00042 -0.00197 1.92534 A21 1.91963 0.00017 -0.00222 -0.00078 -0.00300 1.91662 A22 1.93886 -0.00021 0.00297 -0.00061 0.00236 1.94122 A23 1.89254 -0.00006 0.00143 0.00014 0.00156 1.89410 A24 1.89185 0.00009 0.00118 0.00059 0.00177 1.89363 A25 1.89257 0.00005 -0.00092 0.00027 -0.00065 1.89192 A26 1.92762 0.00005 0.01104 0.00474 0.01575 1.94337 A27 1.91699 0.00081 -0.00001 -0.00187 -0.00205 1.91493 A28 1.91996 -0.00002 -0.01248 -0.00121 -0.01374 1.90622 A29 1.90814 -0.00046 0.00805 0.00061 0.00852 1.91666 A30 1.89481 -0.00006 0.00264 0.00029 0.00303 1.89784 A31 1.89587 -0.00034 -0.00928 -0.00265 -0.01214 1.88373 D1 3.10136 0.00007 0.00414 0.00822 0.01236 3.11371 D2 -1.08220 0.00008 -0.00024 0.00653 0.00629 -1.07591 D3 0.99007 0.00004 0.00347 0.00763 0.01111 1.00117 D4 0.91312 0.00011 0.00977 0.01061 0.02037 0.93349 D5 3.01275 0.00013 0.00539 0.00892 0.01430 3.02705 D6 -1.19817 0.00008 0.00910 0.01002 0.01912 -1.17905 D7 -0.88082 -0.00006 -0.00067 0.00151 0.00083 -0.87999 D8 1.21882 -0.00005 -0.00505 -0.00018 -0.00524 1.21358 D9 -2.99211 -0.00010 -0.00134 0.00092 -0.00042 -2.99252 D10 0.48191 -0.00079 -0.15836 -0.14151 -0.29984 0.18207 D11 2.64121 -0.00105 -0.15711 -0.13921 -0.29622 2.34498 D12 -1.81033 -0.00096 -0.15524 -0.13871 -0.29407 -2.10440 D13 0.52524 -0.00022 -0.00470 -0.00261 -0.00728 0.51796 D14 2.58031 0.00030 -0.00840 0.00199 -0.00638 2.57393 D15 -1.55456 0.00012 -0.00826 -0.00447 -0.01280 -1.56735 D16 1.05351 -0.00014 -0.02781 0.00851 -0.01928 1.03422 D17 3.14158 -0.00013 -0.02896 0.00846 -0.02048 3.12110 D18 -1.04614 -0.00008 -0.02966 0.00789 -0.02175 -1.06789 D19 3.09527 0.00000 -0.03151 0.00974 -0.02177 3.07350 D20 -1.09984 0.00002 -0.03267 0.00969 -0.02297 -1.12280 D21 0.99563 0.00006 -0.03336 0.00912 -0.02424 0.97139 D22 -1.04295 0.00012 -0.04062 0.01267 -0.02797 -1.07092 D23 1.04513 0.00014 -0.04177 0.01262 -0.02917 1.01596 D24 3.14060 0.00018 -0.04246 0.01205 -0.03044 3.11016 D25 -1.07921 -0.00012 -0.05155 0.00964 -0.04195 -1.12116 D26 1.02674 -0.00013 -0.03459 0.01222 -0.02237 1.00437 D27 3.11268 -0.00007 -0.05393 0.00704 -0.04678 3.06590 D28 3.13246 0.00040 -0.05868 0.00848 -0.05024 3.08222 D29 -1.04477 0.00039 -0.04172 0.01107 -0.03066 -1.07543 D30 1.04116 0.00046 -0.06106 0.00589 -0.05507 0.98609 D31 0.98394 0.00013 -0.05243 0.00346 -0.04907 0.93487 D32 3.08989 0.00011 -0.03547 0.00604 -0.02948 3.06041 D33 -1.10736 0.00018 -0.05481 0.00086 -0.05390 -1.16126 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.582588 0.001800 NO RMS Displacement 0.189006 0.001200 NO Predicted change in Energy=-3.764248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.432464 -2.300085 -1.059579 2 15 0 -1.724541 -1.597818 -0.895441 3 9 0 -1.763578 -0.569695 0.318637 4 6 0 -3.162859 -2.631689 -0.541466 5 1 0 -4.059919 -2.022030 -0.410011 6 1 0 -3.309809 -3.313161 -1.381627 7 1 0 -2.977004 -3.210895 0.365072 8 8 0 -2.181882 -0.625073 -2.101691 9 6 0 -1.453101 -0.642490 -3.381953 10 1 0 -1.042973 -1.645065 -3.536407 11 6 0 -2.500146 -0.338624 -4.444564 12 1 0 -2.962759 0.633907 -4.254559 13 1 0 -2.029654 -0.312803 -5.432244 14 1 0 -3.285253 -1.100036 -4.455972 15 6 0 -0.310555 0.364584 -3.350994 16 1 0 -0.684456 1.388114 -3.257972 17 1 0 0.357844 0.137714 -2.518447 18 1 0 0.266460 0.283738 -4.278284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.479724 0.000000 3 F 2.581782 1.591398 0.000000 4 C 2.798832 1.806363 2.636207 0.000000 5 H 3.695630 2.422723 2.813074 1.092557 0.000000 6 H 3.067434 2.385760 3.578873 1.091728 1.781495 7 H 3.055141 2.399911 2.906974 1.091710 1.785177 8 O 2.636688 1.615684 2.456834 2.724542 2.887956 9 C 3.030304 2.677513 3.714305 3.866336 4.187012 10 H 2.633714 2.727906 4.066579 3.799608 4.361011 11 C 4.425015 3.844920 4.825351 4.575097 4.641591 12 H 5.021813 4.218704 4.878609 4.948861 4.799824 13 H 5.061670 4.725139 5.762762 5.530018 5.680339 14 H 4.594998 3.919310 5.039211 4.205271 4.221372 15 C 3.516518 3.446755 4.055902 5.000674 5.329449 16 H 4.301074 3.947040 4.217778 5.448001 5.579759 17 H 2.948855 3.159517 3.612465 4.896264 5.350385 18 H 4.186250 4.352926 5.097164 5.850107 6.244810 6 7 8 9 10 6 H 0.000000 7 H 1.781060 0.000000 8 O 3.002753 3.661094 0.000000 9 C 3.818527 4.791574 1.473260 0.000000 10 H 3.544597 4.627509 2.096642 1.094175 0.000000 11 C 4.345688 5.622271 2.381679 1.522425 2.157519 12 H 4.894235 6.010300 2.613359 2.160949 3.065132 13 H 5.200812 6.550212 3.348622 2.155180 2.518463 14 H 3.788156 5.271927 2.643039 2.172474 2.484044 15 C 5.138067 5.805440 2.458057 1.523341 2.146974 16 H 5.702205 6.287536 2.762643 2.174751 3.066958 17 H 5.162613 5.536160 2.684351 2.152646 2.485323 18 H 5.841061 6.655318 3.399687 2.148999 2.446481 11 12 13 14 15 11 C 0.000000 12 H 1.093586 0.000000 13 H 1.094323 1.775919 0.000000 14 H 1.093742 1.775142 1.774647 0.000000 15 C 2.546508 2.814810 2.783120 3.494984 0.000000 16 H 2.772428 2.598592 3.070853 3.793447 1.093650 17 H 3.479214 3.779775 3.793853 4.307921 1.091495 18 H 2.840615 3.248236 2.638110 3.815896 1.095148 16 17 18 16 H 0.000000 17 H 1.787956 0.000000 18 H 1.779024 1.768247 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.025486 0.966146 1.304253 2 15 0 -1.049131 0.111538 0.096499 3 9 0 -1.682523 0.806470 -1.187414 4 6 0 -2.021980 -1.406660 0.204137 5 1 0 -2.000500 -1.952834 -0.741861 6 1 0 -1.595474 -2.031563 0.991193 7 1 0 -3.053495 -1.157232 0.460253 8 8 0 0.381716 -0.337569 -0.504679 9 6 0 1.615031 -0.096279 0.264222 10 1 0 1.372215 -0.123245 1.330773 11 6 0 2.541125 -1.251998 -0.088543 12 1 0 2.731712 -1.270753 -1.165230 13 1 0 3.496613 -1.133782 0.431659 14 1 0 2.105496 -2.211794 0.203501 15 6 0 2.192054 1.270463 -0.081651 16 1 0 2.503765 1.317567 -1.128879 17 1 0 1.449584 2.045055 0.118618 18 1 0 3.062531 1.465510 0.553624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7647327 1.1269773 1.0145131 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 523.8067267362 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998378 -0.055316 0.005667 0.012205 Ang= -6.53 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=118699264. 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) = -750.198228496 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0067 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 8 -0.001885152 0.001420315 -0.000245787 2 15 0.000293986 0.002414696 -0.002989096 3 9 0.000607110 0.000102335 0.000402500 4 6 -0.000217382 0.001878566 -0.000562905 5 1 0.000449961 -0.000009026 -0.000153903 6 1 -0.000356852 -0.000977289 0.000323620 7 1 -0.000038435 -0.000452009 -0.000063619 8 8 0.004072050 -0.005468064 0.001493789 9 6 -0.003922729 0.002454233 -0.001374782 10 1 0.000032133 -0.000578386 0.002023699 11 6 0.001098825 -0.000468645 -0.000705747 12 1 -0.000154864 0.000330372 -0.000214698 13 1 -0.000311490 0.000128147 -0.000344497 14 1 0.000203799 0.000170568 0.000321815 15 6 -0.000650410 -0.003051520 0.000698248 16 1 -0.000057333 0.000054069 0.001001758 17 1 0.000986510 0.001105589 0.000482761 18 1 -0.000149730 0.000946048 -0.000093156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468064 RMS 0.001491227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005418565 RMS 0.001023010 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.25D-04 DEPred=-3.76D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 2.0182D+00 1.6177D+00 Trust test= 1.66D+00 RLast= 5.39D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00249 0.00416 0.00902 0.01206 Eigenvalues --- 0.04218 0.05089 0.05473 0.05497 0.05615 Eigenvalues --- 0.05989 0.06087 0.06316 0.07343 0.08208 Eigenvalues --- 0.10751 0.15294 0.15936 0.15998 0.16002 Eigenvalues --- 0.16022 0.16058 0.16091 0.16251 0.16483 Eigenvalues --- 0.16787 0.19917 0.20557 0.21926 0.24446 Eigenvalues --- 0.24626 0.27313 0.28879 0.30339 0.36756 Eigenvalues --- 0.37172 0.37218 0.37229 0.37230 0.37234 Eigenvalues --- 0.37245 0.37293 0.37348 0.37490 0.38388 Eigenvalues --- 0.45922 0.61198 0.79259 RFO step: Lambda=-8.00641012D-04 EMin= 6.35437854D-04 Quartic linear search produced a step of 1.13699. Iteration 1 RMS(Cart)= 0.12660776 RMS(Int)= 0.06271222 Iteration 2 RMS(Cart)= 0.12896858 RMS(Int)= 0.02460627 Iteration 3 RMS(Cart)= 0.08052939 RMS(Int)= 0.00200501 Iteration 4 RMS(Cart)= 0.00307460 RMS(Int)= 0.00011106 Iteration 5 RMS(Cart)= 0.00000193 RMS(Int)= 0.00011105 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79627 -0.00229 0.00245 0.00000 0.00244 2.79872 R2 3.00731 0.00036 0.00621 0.00481 0.01102 3.01833 R3 3.41353 -0.00021 -0.00226 -0.00224 -0.00450 3.40903 R4 3.05320 -0.00542 0.01081 -0.00312 0.00770 3.06090 R5 2.06463 -0.00039 0.00093 -0.00010 0.00083 2.06546 R6 2.06307 0.00041 -0.00153 -0.00031 -0.00184 2.06123 R7 2.06303 0.00018 -0.00080 -0.00031 -0.00110 2.06193 R8 2.78406 -0.00302 0.00751 -0.00108 0.00643 2.79049 R9 2.06769 0.00026 -0.00500 -0.00143 -0.00643 2.06126 R10 2.87697 0.00011 0.00206 0.00141 0.00347 2.88044 R11 2.87870 -0.00049 0.00140 0.00351 0.00491 2.88360 R12 2.06658 0.00032 -0.00066 0.00014 -0.00053 2.06605 R13 2.06797 0.00018 -0.00004 0.00003 -0.00001 2.06796 R14 2.06687 -0.00027 0.00044 -0.00024 0.00020 2.06708 R15 2.06670 0.00015 -0.00215 -0.00060 -0.00275 2.06395 R16 2.06263 0.00074 -0.00033 0.00143 0.00110 2.06373 R17 2.06953 -0.00007 0.00085 -0.00003 0.00082 2.07035 A1 1.99616 -0.00048 -0.00982 -0.00941 -0.01927 1.97689 A2 2.03240 0.00125 0.00807 0.00821 0.01616 2.04856 A3 2.03766 -0.00044 -0.00370 -0.00188 -0.00561 2.03205 A4 1.77291 0.00002 -0.00203 -0.00175 -0.00339 1.76951 A5 1.74535 0.00049 0.02544 0.02010 0.04562 1.79097 A6 1.83952 -0.00092 -0.01603 -0.01412 -0.03010 1.80943 A7 1.93689 -0.00055 0.00432 0.00098 0.00530 1.94220 A8 1.88982 0.00122 -0.01297 0.00137 -0.01161 1.87821 A9 1.90797 0.00016 -0.00212 -0.00319 -0.00532 1.90265 A10 1.90752 -0.00016 -0.00105 0.00034 -0.00070 1.90682 A11 1.91338 0.00014 0.00004 -0.00057 -0.00052 1.91286 A12 1.90792 -0.00081 0.01186 0.00111 0.01295 1.92087 A13 2.09629 0.00099 0.00516 0.00643 0.01159 2.10788 A14 1.89538 -0.00058 0.00067 -0.01363 -0.01296 1.88242 A15 1.83793 0.00216 -0.01214 0.00289 -0.00915 1.82878 A16 1.92361 -0.00243 0.01866 0.00277 0.02140 1.94501 A17 1.92000 -0.00006 0.00609 0.00436 0.01040 1.93040 A18 1.90444 0.00043 -0.00419 0.00338 -0.00080 1.90364 A19 1.98020 0.00044 -0.00869 -0.00057 -0.00919 1.97101 A20 1.92534 0.00026 -0.00224 0.00103 -0.00121 1.92413 A21 1.91662 0.00069 -0.00341 0.00094 -0.00248 1.91415 A22 1.94122 -0.00053 0.00268 -0.00062 0.00206 1.94328 A23 1.89410 -0.00041 0.00178 -0.00071 0.00106 1.89517 A24 1.89363 0.00001 0.00201 0.00006 0.00208 1.89570 A25 1.89192 -0.00004 -0.00074 -0.00075 -0.00148 1.89043 A26 1.94337 -0.00074 0.01791 -0.00080 0.01700 1.96037 A27 1.91493 0.00183 -0.00233 0.01094 0.00833 1.92326 A28 1.90622 0.00077 -0.01562 0.00084 -0.01480 1.89141 A29 1.91666 -0.00105 0.00969 -0.00635 0.00301 1.91966 A30 1.89784 -0.00020 0.00344 -0.00132 0.00226 1.90010 A31 1.88373 -0.00062 -0.01380 -0.00349 -0.01749 1.86625 D1 3.11371 0.00016 0.01405 0.00912 0.02319 3.13690 D2 -1.07591 0.00040 0.00715 0.01100 0.01816 -1.05775 D3 1.00117 0.00023 0.01263 0.01131 0.02397 1.02514 D4 0.93349 0.00000 0.02316 0.01745 0.04061 0.97410 D5 3.02705 0.00024 0.01626 0.01933 0.03558 3.06263 D6 -1.17905 0.00007 0.02174 0.01964 0.04139 -1.13766 D7 -0.87999 -0.00028 0.00095 0.00038 0.00130 -0.87869 D8 1.21358 -0.00004 -0.00596 0.00226 -0.00373 1.20984 D9 -2.99252 -0.00021 -0.00047 0.00257 0.00208 -2.99045 D10 0.18207 -0.00060 -0.34092 -0.18592 -0.52674 -0.34467 D11 2.34498 -0.00109 -0.33680 -0.18411 -0.52052 1.82446 D12 -2.10440 -0.00114 -0.33435 -0.18292 -0.51777 -2.62217 D13 0.51796 -0.00041 -0.00828 -0.00440 -0.01274 0.50522 D14 2.57393 0.00037 -0.00725 -0.00446 -0.01161 2.56232 D15 -1.56735 0.00086 -0.01455 -0.00181 -0.01639 -1.58375 D16 1.03422 -0.00060 -0.02192 0.01496 -0.00692 1.02731 D17 3.12110 -0.00051 -0.02329 0.01532 -0.00791 3.11319 D18 -1.06789 -0.00045 -0.02473 0.01460 -0.01008 -1.07796 D19 3.07350 -0.00013 -0.02475 0.00270 -0.02206 3.05145 D20 -1.12280 -0.00004 -0.02611 0.00306 -0.02306 -1.14586 D21 0.97139 0.00002 -0.02756 0.00235 -0.02522 0.94617 D22 -1.07092 0.00070 -0.03180 0.00995 -0.02190 -1.09282 D23 1.01596 0.00079 -0.03317 0.01030 -0.02290 0.99306 D24 3.11016 0.00085 -0.03461 0.00959 -0.02506 3.08509 D25 -1.12116 -0.00068 -0.04770 0.02071 -0.02706 -1.14823 D26 1.00437 -0.00125 -0.02543 0.01962 -0.00572 0.99865 D27 3.06590 -0.00047 -0.05319 0.02230 -0.03075 3.03515 D28 3.08222 0.00123 -0.05713 0.03364 -0.02361 3.05860 D29 -1.07543 0.00066 -0.03486 0.03256 -0.00227 -1.07770 D30 0.98609 0.00144 -0.06262 0.03523 -0.02730 0.95879 D31 0.93487 0.00068 -0.05579 0.02590 -0.03006 0.90481 D32 3.06041 0.00011 -0.03352 0.02481 -0.00872 3.05168 D33 -1.16126 0.00089 -0.06128 0.02749 -0.03375 -1.19501 Item Value Threshold Converged? Maximum Force 0.005419 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 1.005260 0.001800 NO RMS Displacement 0.327237 0.001200 NO Predicted change in Energy=-8.976413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.667875 -2.832046 -1.405074 2 15 0 -1.718851 -1.851992 -1.046807 3 9 0 -1.266055 -0.830061 0.094150 4 6 0 -3.255197 -2.498345 -0.356717 5 1 0 -3.955961 -1.692235 -0.124860 6 1 0 -3.700135 -3.158269 -1.102559 7 1 0 -3.028769 -3.059001 0.551552 8 8 0 -2.216416 -0.863715 -2.229747 9 6 0 -1.382507 -0.639383 -3.427579 10 1 0 -0.787872 -1.538495 -3.594281 11 6 0 -2.379167 -0.437285 -4.563008 12 1 0 -3.032964 0.411672 -4.345881 13 1 0 -1.840907 -0.233854 -5.493826 14 1 0 -2.998954 -1.326266 -4.711612 15 6 0 -0.445568 0.550361 -3.240114 16 1 0 -0.986956 1.494797 -3.151614 17 1 0 0.185829 0.398315 -2.362131 18 1 0 0.221673 0.604396 -4.107392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.481017 0.000000 3 F 2.571660 1.597232 0.000000 4 C 2.811520 1.803983 2.634984 0.000000 5 H 3.708049 2.424906 2.833179 1.092997 0.000000 6 H 3.064725 2.373806 3.574550 1.090756 1.780618 7 H 3.074689 2.393221 2.878290 1.091127 1.784733 8 O 2.636739 1.619756 2.510939 2.694313 2.853597 9 C 3.067409 2.692884 3.528809 4.048816 4.317305 10 H 2.545643 2.730316 3.786167 4.182204 4.700778 11 C 4.316936 3.847217 4.804415 4.765321 4.874253 12 H 4.976313 4.211289 4.937382 4.942774 4.805764 13 H 4.984425 4.733840 5.649016 5.789475 5.951985 14 H 4.316769 3.917378 5.132690 4.517139 4.699797 15 C 3.854538 3.493300 3.700821 5.050010 5.201625 16 H 4.676941 4.020806 4.002229 5.376016 5.304093 17 H 3.475629 3.228276 3.106476 4.924732 5.150749 18 H 4.461272 4.377974 4.682302 5.981905 6.211900 6 7 8 9 10 6 H 0.000000 7 H 1.787924 0.000000 8 O 2.955834 3.635220 0.000000 9 C 4.137863 4.939455 1.476662 0.000000 10 H 4.160964 4.951918 2.087587 1.090771 0.000000 11 C 4.596022 5.783952 2.377485 1.524261 2.164096 12 H 4.869161 6.002536 2.602188 2.161481 3.067326 13 H 5.593939 6.777836 3.345436 2.154984 2.533622 14 H 4.107695 5.541133 2.643099 2.175649 2.486433 15 C 5.377293 5.837564 2.481200 1.525938 2.146141 16 H 5.762898 6.214460 2.814958 2.187999 3.071880 17 H 5.416321 5.547633 2.716805 2.161405 2.493495 18 H 6.210253 6.759557 3.409572 2.140683 2.423725 11 12 13 14 15 11 C 0.000000 12 H 1.093308 0.000000 13 H 1.094317 1.776367 0.000000 14 H 1.093849 1.776328 1.773780 0.000000 15 C 2.542498 2.817192 2.764268 3.493825 0.000000 16 H 2.768253 2.604915 3.033714 3.800016 1.092196 17 H 3.481564 3.781014 3.783491 4.317068 1.092078 18 H 2.838495 3.269049 2.622803 3.803285 1.095583 16 17 18 16 H 0.000000 17 H 1.789128 0.000000 18 H 1.779637 1.757751 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.091236 0.395447 1.588047 2 15 0 -1.058727 0.046792 0.149021 3 9 0 -1.464767 1.262494 -0.804052 4 6 0 -2.186423 -1.242138 -0.417826 5 1 0 -2.082909 -1.415474 -1.492015 6 1 0 -1.937865 -2.158025 0.119871 7 1 0 -3.211067 -0.942284 -0.192545 8 8 0 0.375538 -0.408691 -0.450171 9 6 0 1.629907 -0.066120 0.249640 10 1 0 1.409499 0.005113 1.315533 11 6 0 2.562921 -1.239065 -0.027952 12 1 0 2.706925 -1.361293 -1.104820 13 1 0 3.536730 -1.052803 0.435225 14 1 0 2.161639 -2.171835 0.378766 15 6 0 2.191808 1.267788 -0.233521 16 1 0 2.509180 1.230332 -1.277918 17 1 0 1.452901 2.060102 -0.096081 18 1 0 3.055084 1.525002 0.390096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7745231 1.1172454 1.0112091 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 522.6814851770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994239 -0.105875 0.010395 0.013076 Ang= -12.31 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=118699264. 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) = -750.199172256 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0067 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 8 -0.001931659 0.002686203 0.000891078 2 15 0.000218417 0.002892015 -0.006112789 3 9 0.001044991 0.000362885 -0.000790072 4 6 -0.000107435 0.002824051 -0.002574951 5 1 0.000959817 -0.000108004 -0.000289558 6 1 -0.001182854 -0.001750221 0.001087428 7 1 -0.000167430 -0.000918159 -0.000181261 8 8 0.006724770 -0.003454826 0.005352028 9 6 -0.007244803 0.002400083 -0.001459134 10 1 0.000125929 -0.002629944 0.001195902 11 6 0.002582164 -0.001221212 -0.000893920 12 1 -0.000239228 0.000496069 -0.000179572 13 1 -0.000502809 0.000234090 -0.000557100 14 1 0.000330833 0.000304788 0.000698639 15 6 0.001221023 -0.006060304 0.000977987 16 1 -0.000832799 0.000184319 0.001443294 17 1 -0.000082412 0.002155880 0.001743279 18 1 -0.000916514 0.001602288 -0.000351279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244803 RMS 0.002356641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009834362 RMS 0.001917514 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.44D-04 DEPred=-8.98D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-01 DXNew= 2.7206D+00 2.7464D+00 Trust test= 1.05D+00 RLast= 9.15D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00247 0.00392 0.00902 0.01257 Eigenvalues --- 0.04206 0.05100 0.05365 0.05469 0.05634 Eigenvalues --- 0.06007 0.06188 0.06388 0.07460 0.08304 Eigenvalues --- 0.10768 0.15220 0.15927 0.16001 0.16002 Eigenvalues --- 0.16048 0.16069 0.16078 0.16176 0.16457 Eigenvalues --- 0.16527 0.19997 0.21216 0.21666 0.24064 Eigenvalues --- 0.24654 0.27573 0.28704 0.30210 0.36849 Eigenvalues --- 0.37175 0.37226 0.37230 0.37230 0.37239 Eigenvalues --- 0.37278 0.37314 0.37474 0.37493 0.38347 Eigenvalues --- 0.45728 0.60821 0.77611 RFO step: Lambda=-8.44524021D-04 EMin= 8.53309388D-04 Quartic linear search produced a step of 0.10087. Iteration 1 RMS(Cart)= 0.13336688 RMS(Int)= 0.00574367 Iteration 2 RMS(Cart)= 0.00934898 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00002672 RMS(Int)= 0.00002694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79872 -0.00336 0.00025 -0.00146 -0.00121 2.79751 R2 3.01833 -0.00004 0.00111 0.00334 0.00445 3.02278 R3 3.40903 -0.00034 -0.00045 -0.00202 -0.00248 3.40656 R4 3.06090 -0.00983 0.00078 -0.01255 -0.01177 3.04912 R5 2.06546 -0.00076 0.00008 -0.00098 -0.00090 2.06457 R6 2.06123 0.00080 -0.00019 0.00064 0.00045 2.06169 R7 2.06193 0.00029 -0.00011 0.00005 -0.00006 2.06187 R8 2.79049 -0.00565 0.00065 -0.00524 -0.00459 2.78589 R9 2.06126 0.00205 -0.00065 0.00283 0.00218 2.06344 R10 2.88044 -0.00075 0.00035 -0.00315 -0.00280 2.87764 R11 2.88360 -0.00156 0.00050 -0.00083 -0.00033 2.88327 R12 2.06605 0.00049 -0.00005 0.00051 0.00045 2.06650 R13 2.06796 0.00027 0.00000 0.00012 0.00012 2.06808 R14 2.06708 -0.00053 0.00002 -0.00076 -0.00073 2.06634 R15 2.06395 0.00069 -0.00028 0.00030 0.00003 2.06398 R16 2.06373 0.00105 0.00011 0.00136 0.00147 2.06519 R17 2.07035 -0.00020 0.00008 0.00005 0.00013 2.07049 A1 1.97689 -0.00124 -0.00194 -0.01044 -0.01242 1.96447 A2 2.04856 0.00150 0.00163 0.00742 0.00904 2.05760 A3 2.03205 0.00084 -0.00057 0.00604 0.00548 2.03754 A4 1.76951 0.00185 -0.00034 0.00567 0.00541 1.77493 A5 1.79097 -0.00047 0.00460 0.00765 0.01230 1.80327 A6 1.80943 -0.00262 -0.00304 -0.01646 -0.01945 1.78998 A7 1.94220 -0.00132 0.00053 -0.00338 -0.00286 1.93934 A8 1.87821 0.00291 -0.00117 0.01000 0.00883 1.88704 A9 1.90265 0.00008 -0.00054 -0.00349 -0.00403 1.89863 A10 1.90682 -0.00034 -0.00007 0.00151 0.00143 1.90825 A11 1.91286 0.00040 -0.00005 0.00005 -0.00001 1.91285 A12 1.92087 -0.00173 0.00131 -0.00464 -0.00332 1.91754 A13 2.10788 -0.00268 0.00117 -0.00127 -0.00011 2.10778 A14 1.88242 -0.00023 -0.00131 -0.00661 -0.00789 1.87453 A15 1.82878 0.00407 -0.00092 0.00769 0.00678 1.83556 A16 1.94501 -0.00549 0.00216 -0.01158 -0.00942 1.93559 A17 1.93040 -0.00147 0.00105 -0.00323 -0.00221 1.92819 A18 1.90364 0.00153 -0.00008 0.01123 0.01114 1.91478 A19 1.97101 0.00148 -0.00093 0.00156 0.00063 1.97164 A20 1.92413 0.00020 -0.00012 -0.00075 -0.00087 1.92326 A21 1.91415 0.00121 -0.00025 0.00305 0.00280 1.91695 A22 1.94328 -0.00101 0.00021 -0.00303 -0.00282 1.94046 A23 1.89517 -0.00060 0.00011 -0.00084 -0.00073 1.89443 A24 1.89570 0.00017 0.00021 0.00050 0.00071 1.89641 A25 1.89043 0.00002 -0.00015 0.00111 0.00096 1.89139 A26 1.96037 -0.00192 0.00172 -0.00863 -0.00690 1.95347 A27 1.92326 0.00238 0.00084 0.01209 0.01288 1.93615 A28 1.89141 0.00140 -0.00149 0.00529 0.00375 1.89516 A29 1.91966 -0.00149 0.00030 -0.01197 -0.01167 1.90800 A30 1.90010 -0.00019 0.00023 -0.00264 -0.00240 1.89769 A31 1.86625 -0.00008 -0.00176 0.00673 0.00486 1.87111 D1 3.13690 -0.00001 0.00234 0.00136 0.00371 3.14061 D2 -1.05775 0.00064 0.00183 0.00750 0.00935 -1.04840 D3 1.02514 0.00029 0.00242 0.00575 0.00817 1.03331 D4 0.97410 -0.00072 0.00410 0.00595 0.01003 0.98413 D5 3.06263 -0.00007 0.00359 0.01209 0.01567 3.07830 D6 -1.13766 -0.00042 0.00418 0.01034 0.01449 -1.12317 D7 -0.87869 -0.00005 0.00013 0.00063 0.00077 -0.87792 D8 1.20984 0.00059 -0.00038 0.00678 0.00641 1.21625 D9 -2.99045 0.00024 0.00021 0.00502 0.00523 -2.98522 D10 -0.34467 0.00004 -0.05313 -0.13174 -0.18488 -0.52955 D11 1.82446 -0.00139 -0.05251 -0.13558 -0.18799 1.63647 D12 -2.62217 -0.00034 -0.05223 -0.13202 -0.18434 -2.80651 D13 0.50522 -0.00039 -0.00129 -0.02904 -0.03030 0.47492 D14 2.56232 -0.00014 -0.00117 -0.03198 -0.03315 2.52917 D15 -1.58375 0.00114 -0.00165 -0.03174 -0.03342 -1.61717 D16 1.02731 -0.00155 -0.00070 0.00265 0.00195 1.02926 D17 3.11319 -0.00140 -0.00080 0.00306 0.00226 3.11545 D18 -1.07796 -0.00123 -0.00102 0.00451 0.00349 -1.07447 D19 3.05145 -0.00030 -0.00223 -0.00242 -0.00464 3.04680 D20 -1.14586 -0.00016 -0.00233 -0.00201 -0.00433 -1.15019 D21 0.94617 0.00002 -0.00254 -0.00056 -0.00310 0.94308 D22 -1.09282 0.00167 -0.00221 0.01090 0.00868 -1.08414 D23 0.99306 0.00181 -0.00231 0.01131 0.00899 1.00205 D24 3.08509 0.00198 -0.00253 0.01276 0.01022 3.09532 D25 -1.14823 -0.00111 -0.00273 0.00794 0.00520 -1.14303 D26 0.99865 -0.00264 -0.00058 -0.00479 -0.00540 0.99325 D27 3.03515 -0.00060 -0.00310 0.01309 0.01001 3.04516 D28 3.05860 0.00157 -0.00238 0.01602 0.01366 3.07227 D29 -1.07770 0.00003 -0.00023 0.00329 0.00306 -1.07465 D30 0.95879 0.00207 -0.00275 0.02117 0.01847 0.97726 D31 0.90481 0.00131 -0.00303 0.01086 0.00781 0.91262 D32 3.05168 -0.00023 -0.00088 -0.00187 -0.00279 3.04889 D33 -1.19501 0.00181 -0.00340 0.01601 0.01262 -1.18239 Item Value Threshold Converged? Maximum Force 0.009834 0.000450 NO RMS Force 0.001918 0.000300 NO Maximum Displacement 0.384779 0.001800 NO RMS Displacement 0.136355 0.001200 NO Predicted change in Energy=-5.024658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.797950 -3.035662 -1.533637 2 15 0 -1.718443 -1.953255 -1.118176 3 9 0 -1.066311 -0.976251 -0.032421 4 6 0 -3.260037 -2.421311 -0.309450 5 1 0 -3.851866 -1.540277 -0.050374 6 1 0 -3.827984 -3.048115 -0.998526 7 1 0 -3.025312 -2.983614 0.595651 8 8 0 -2.220296 -0.943907 -2.272658 9 6 0 -1.364342 -0.641324 -3.434185 10 1 0 -0.710876 -1.501900 -3.591318 11 6 0 -2.324193 -0.480394 -4.605361 12 1 0 -3.038770 0.321603 -4.400361 13 1 0 -1.765348 -0.225491 -5.511114 14 1 0 -2.878984 -1.404134 -4.791282 15 6 0 -0.521703 0.604877 -3.179458 16 1 0 -1.137930 1.501812 -3.086204 17 1 0 0.085564 0.488122 -2.278389 18 1 0 0.168131 0.737815 -4.020239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.480378 0.000000 3 F 2.562584 1.599587 0.000000 4 C 2.817434 1.802672 2.641473 0.000000 5 H 3.709804 2.421207 2.842141 1.092521 0.000000 6 H 3.076947 2.379748 3.585083 1.090997 1.781331 7 H 3.081836 2.388880 2.874312 1.091095 1.784309 8 O 2.635271 1.613527 2.520196 2.667953 2.820678 9 C 3.108977 2.685228 3.431180 4.065216 4.294889 10 H 2.567890 2.708384 3.615022 4.256078 4.733452 11 C 4.277183 3.833629 4.768639 4.806018 4.919862 12 H 4.950819 4.206065 4.965271 4.930323 4.801053 13 H 4.965203 4.720728 5.573901 5.840636 5.991820 14 H 4.195812 3.891028 5.110344 4.611580 4.841616 15 C 4.004818 3.496443 3.563762 4.989312 5.048053 16 H 4.807777 4.018410 3.933385 5.254008 5.082914 17 H 3.708411 3.249748 2.918146 4.851244 4.958005 18 H 4.621215 4.384403 4.512711 5.958387 6.091790 6 7 8 9 10 6 H 0.000000 7 H 1.786013 0.000000 8 O 2.938668 3.610492 0.000000 9 C 4.218366 4.948204 1.474231 0.000000 10 H 4.339322 5.008273 2.080521 1.091925 0.000000 11 C 4.675878 5.814482 2.380576 1.522782 2.162070 12 H 4.852869 5.990390 2.607400 2.159730 3.065747 13 H 5.708339 6.818162 3.348238 2.155773 2.535103 14 H 4.241258 5.615622 2.643699 2.172034 2.479953 15 C 5.388164 5.778994 2.471080 1.525761 2.154977 16 H 5.683013 6.102238 2.795517 2.182976 3.075678 17 H 5.427605 5.476368 2.714357 2.171116 2.513620 18 H 6.279567 6.734505 3.403941 2.143352 2.443962 11 12 13 14 15 11 C 0.000000 12 H 1.093547 0.000000 13 H 1.094382 1.776145 0.000000 14 H 1.093460 1.776660 1.774132 0.000000 15 C 2.541650 2.811846 2.769980 3.491544 0.000000 16 H 2.764814 2.594821 3.042600 3.792503 1.092210 17 H 3.487084 3.780471 3.792840 4.322477 1.092854 18 H 2.835151 3.256062 2.624692 3.803599 1.095654 16 17 18 16 H 0.000000 17 H 1.782434 0.000000 18 H 1.778175 1.761592 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.148837 0.105377 1.638844 2 15 0 -1.059486 0.010653 0.164205 3 9 0 -1.379004 1.400453 -0.560392 4 6 0 -2.192110 -1.109958 -0.679015 5 1 0 -2.031544 -1.092342 -1.759529 6 1 0 -2.013532 -2.118681 -0.303699 7 1 0 -3.216472 -0.807383 -0.456262 8 8 0 0.371953 -0.408848 -0.450995 9 6 0 1.623874 -0.053082 0.241453 10 1 0 1.396268 0.028645 1.306260 11 6 0 2.566323 -1.221652 -0.013694 12 1 0 2.714869 -1.359146 -1.088345 13 1 0 3.537838 -1.023074 0.449338 14 1 0 2.167836 -2.149461 0.405870 15 6 0 2.170823 1.275790 -0.271275 16 1 0 2.476221 1.214440 -1.318123 17 1 0 1.431781 2.072619 -0.156339 18 1 0 3.041667 1.551697 0.333674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7658952 1.1231834 1.0195553 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 523.4194670155 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998556 -0.053423 0.004947 0.002622 Ang= -6.16 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=118699264. 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) = -750.199832990 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0067 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 8 -0.001219988 0.002199215 0.000656661 2 15 -0.000191069 0.001086637 -0.003962491 3 9 0.000270861 0.000533197 -0.001106873 4 6 0.000321286 0.001611138 -0.001429251 5 1 0.000749857 -0.000062606 -0.000276850 6 1 -0.000789489 -0.001149924 0.000887461 7 1 -0.000522159 -0.000912014 0.000113210 8 8 0.005312826 -0.000370771 0.004064073 9 6 -0.005335748 0.000941829 -0.000935630 10 1 0.000517004 -0.001646400 0.000382846 11 6 0.002032795 -0.000828616 -0.000879220 12 1 -0.000286411 0.000393093 -0.000222294 13 1 -0.000387366 0.000134271 -0.000397177 14 1 0.000149247 0.000207784 0.000513540 15 6 0.002073954 -0.004562137 0.000648236 16 1 -0.001074444 0.000281829 0.000929373 17 1 -0.000745046 0.000812518 0.001149847 18 1 -0.000876111 0.001330958 -0.000135461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335748 RMS 0.001677685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006161131 RMS 0.001392669 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.61D-04 DEPred=-5.02D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.5754D+00 9.9754D-01 Trust test= 1.31D+00 RLast= 3.33D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00247 0.00378 0.00902 0.01197 Eigenvalues --- 0.04046 0.04589 0.05136 0.05473 0.05511 Eigenvalues --- 0.05625 0.06039 0.06305 0.07399 0.08301 Eigenvalues --- 0.10705 0.13618 0.15670 0.15990 0.16002 Eigenvalues --- 0.16032 0.16044 0.16079 0.16145 0.16382 Eigenvalues --- 0.16465 0.16852 0.20171 0.21327 0.23965 Eigenvalues --- 0.24615 0.27517 0.28126 0.30311 0.35562 Eigenvalues --- 0.37105 0.37178 0.37228 0.37230 0.37239 Eigenvalues --- 0.37255 0.37287 0.37362 0.37499 0.37734 Eigenvalues --- 0.43082 0.46753 0.74719 RFO step: Lambda=-1.27264481D-03 EMin= 1.83265547D-03 Quartic linear search produced a step of 0.56163. Iteration 1 RMS(Cart)= 0.03852372 RMS(Int)= 0.00110646 Iteration 2 RMS(Cart)= 0.00135828 RMS(Int)= 0.00019799 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00019799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79751 -0.00255 -0.00068 -0.00533 -0.00601 2.79150 R2 3.02278 -0.00031 0.00250 -0.00291 -0.00041 3.02237 R3 3.40656 0.00002 -0.00139 0.00163 0.00024 3.40679 R4 3.04912 -0.00616 -0.00661 -0.02370 -0.03031 3.01881 R5 2.06457 -0.00052 -0.00051 -0.00213 -0.00264 2.06193 R6 2.06169 0.00051 0.00026 0.00223 0.00249 2.06417 R7 2.06187 0.00045 -0.00003 0.00221 0.00218 2.06405 R8 2.78589 -0.00371 -0.00258 -0.01265 -0.01523 2.77066 R9 2.06344 0.00155 0.00122 0.00932 0.01054 2.07398 R10 2.87764 -0.00020 -0.00157 -0.00601 -0.00758 2.87006 R11 2.88327 -0.00166 -0.00019 -0.00627 -0.00646 2.87681 R12 2.06650 0.00043 0.00025 0.00190 0.00216 2.06866 R13 2.06808 0.00016 0.00007 0.00004 0.00011 2.06819 R14 2.06634 -0.00034 -0.00041 -0.00116 -0.00158 2.06476 R15 2.06398 0.00092 0.00001 0.00425 0.00426 2.06824 R16 2.06519 0.00045 0.00082 0.00042 0.00124 2.06644 R17 2.07049 -0.00029 0.00007 -0.00098 -0.00090 2.06958 A1 1.96447 -0.00048 -0.00698 -0.00302 -0.01001 1.95446 A2 2.05760 0.00059 0.00508 0.00002 0.00504 2.06264 A3 2.03754 0.00005 0.00308 0.01101 0.01407 2.05161 A4 1.77493 0.00124 0.00304 0.00921 0.01224 1.78717 A5 1.80327 -0.00130 0.00691 -0.02782 -0.02085 1.78242 A6 1.78998 -0.00016 -0.01092 0.00757 -0.00337 1.78661 A7 1.93934 -0.00121 -0.00160 -0.01227 -0.01387 1.92547 A8 1.88704 0.00189 0.00496 0.02314 0.02810 1.91514 A9 1.89863 0.00069 -0.00226 0.00581 0.00352 1.90214 A10 1.90825 -0.00010 0.00081 0.00317 0.00401 1.91226 A11 1.91285 0.00016 -0.00001 0.00037 0.00034 1.91319 A12 1.91754 -0.00144 -0.00187 -0.02030 -0.02221 1.89534 A13 2.10778 -0.00229 -0.00006 -0.00448 -0.00454 2.10323 A14 1.87453 0.00028 -0.00443 0.00209 -0.00221 1.87232 A15 1.83556 0.00323 0.00381 0.02600 0.03004 1.86560 A16 1.93559 -0.00477 -0.00529 -0.04260 -0.04792 1.88767 A17 1.92819 -0.00138 -0.00124 -0.01258 -0.01401 1.91418 A18 1.91478 0.00089 0.00625 0.01291 0.01903 1.93381 A19 1.97164 0.00169 0.00036 0.01327 0.01379 1.98543 A20 1.92326 0.00031 -0.00049 0.00242 0.00192 1.92518 A21 1.91695 0.00087 0.00157 0.00683 0.00841 1.92535 A22 1.94046 -0.00074 -0.00158 -0.00706 -0.00864 1.93182 A23 1.89443 -0.00050 -0.00041 -0.00312 -0.00355 1.89088 A24 1.89641 0.00004 0.00040 -0.00162 -0.00123 1.89518 A25 1.89139 0.00001 0.00054 0.00252 0.00308 1.89448 A26 1.95347 -0.00157 -0.00388 -0.03085 -0.03474 1.91873 A27 1.93615 0.00052 0.00724 0.00505 0.01157 1.94771 A28 1.89516 0.00150 0.00210 0.02860 0.03029 1.92544 A29 1.90800 -0.00045 -0.00655 -0.02072 -0.02759 1.88040 A30 1.89769 -0.00020 -0.00135 -0.00599 -0.00703 1.89066 A31 1.87111 0.00028 0.00273 0.02665 0.02832 1.89943 D1 3.14061 -0.00002 0.00208 -0.01606 -0.01395 3.12666 D2 -1.04840 0.00034 0.00525 -0.00486 0.00038 -1.04802 D3 1.03331 0.00009 0.00459 -0.01263 -0.00803 1.02529 D4 0.98413 -0.00071 0.00563 -0.01933 -0.01370 0.97043 D5 3.07830 -0.00036 0.00880 -0.00812 0.00063 3.07894 D6 -1.12317 -0.00061 0.00814 -0.01589 -0.00777 -1.13094 D7 -0.87792 0.00034 0.00043 0.00539 0.00586 -0.87206 D8 1.21625 0.00070 0.00360 0.01660 0.02020 1.23645 D9 -2.98522 0.00044 0.00294 0.00883 0.01179 -2.97343 D10 -0.52955 0.00060 -0.10383 0.17895 0.07515 -0.45440 D11 1.63647 -0.00099 -0.10558 0.16059 0.05500 1.69147 D12 -2.80651 -0.00009 -0.10353 0.16452 0.06096 -2.74555 D13 0.47492 -0.00026 -0.01702 -0.01872 -0.03554 0.43938 D14 2.52917 -0.00012 -0.01862 -0.01929 -0.03771 2.49146 D15 -1.61717 0.00125 -0.01877 -0.01100 -0.03017 -1.64734 D16 1.02926 -0.00143 0.00110 0.00950 0.01068 1.03994 D17 3.11545 -0.00131 0.00127 0.01145 0.01281 3.12825 D18 -1.07447 -0.00121 0.00196 0.01455 0.01659 -1.05788 D19 3.04680 -0.00001 -0.00261 0.02006 0.01750 3.06430 D20 -1.15019 0.00011 -0.00243 0.02201 0.01963 -1.13057 D21 0.94308 0.00021 -0.00174 0.02511 0.02341 0.96648 D22 -1.08414 0.00134 0.00487 0.03708 0.04183 -1.04231 D23 1.00205 0.00145 0.00505 0.03902 0.04395 1.04600 D24 3.09532 0.00156 0.00574 0.04213 0.04774 -3.14013 D25 -1.14303 -0.00078 0.00292 0.05442 0.05718 -1.08584 D26 0.99325 -0.00210 -0.00303 0.00947 0.00625 0.99950 D27 3.04516 -0.00054 0.00562 0.06218 0.06817 3.11333 D28 3.07227 0.00125 0.00767 0.06990 0.07754 -3.13338 D29 -1.07465 -0.00007 0.00172 0.02495 0.02661 -1.04803 D30 0.97726 0.00149 0.01037 0.07767 0.08854 1.06580 D31 0.91262 0.00117 0.00439 0.06712 0.07119 0.98381 D32 3.04889 -0.00014 -0.00157 0.02216 0.02026 3.06915 D33 -1.18239 0.00141 0.00709 0.07488 0.08218 -1.10021 Item Value Threshold Converged? Maximum Force 0.006161 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.161221 0.001800 NO RMS Displacement 0.038940 0.001200 NO Predicted change in Energy=-7.728213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.775355 -3.005303 -1.540562 2 15 0 -1.705673 -1.934294 -1.128783 3 9 0 -1.050862 -0.956051 -0.046078 4 6 0 -3.253221 -2.409337 -0.335367 5 1 0 -3.832149 -1.522567 -0.072620 6 1 0 -3.835793 -3.039518 -1.011111 7 1 0 -3.028621 -2.981457 0.567537 8 8 0 -2.197378 -0.910450 -2.252139 9 6 0 -1.371917 -0.651524 -3.435872 10 1 0 -0.738444 -1.534243 -3.590905 11 6 0 -2.321979 -0.491371 -4.609922 12 1 0 -3.011705 0.339413 -4.429862 13 1 0 -1.761612 -0.281302 -5.526252 14 1 0 -2.906004 -1.402394 -4.760860 15 6 0 -0.522720 0.581803 -3.161463 16 1 0 -1.168081 1.451045 -3.000890 17 1 0 0.094006 0.455026 -2.267404 18 1 0 0.130858 0.791118 -4.014948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.477197 0.000000 3 F 2.551239 1.599370 0.000000 4 C 2.819129 1.802798 2.654451 0.000000 5 H 3.700992 2.409751 2.838521 1.091125 0.000000 6 H 3.106085 2.402661 3.609427 1.092313 1.783793 7 H 3.085750 2.392539 2.896606 1.092246 1.784326 8 O 2.630000 1.597486 2.486621 2.652448 2.792395 9 C 3.080318 2.660743 3.418555 4.030179 4.257103 10 H 2.523745 2.675373 3.605234 4.205761 4.685028 11 C 4.258271 3.818402 4.760287 4.776780 4.891941 12 H 4.953427 4.215754 4.974001 4.937493 4.808914 13 H 4.927333 4.698217 5.567113 5.805059 5.964056 14 H 4.180826 3.862085 5.086250 4.551866 4.780354 15 C 3.944424 3.444113 3.514193 4.938560 4.992159 16 H 4.705936 3.905677 3.812973 5.133748 4.951201 17 H 3.641149 3.200649 2.869869 4.810538 4.913517 18 H 4.621322 4.373861 4.494550 5.935841 6.049836 6 7 8 9 10 6 H 0.000000 7 H 1.773986 0.000000 8 O 2.959305 3.595915 0.000000 9 C 4.201508 4.919404 1.466170 0.000000 10 H 4.302879 4.963062 2.076031 1.097504 0.000000 11 C 4.662202 5.788433 2.397977 1.518770 2.152571 12 H 4.876899 6.000204 2.639651 2.158443 3.063030 13 H 5.682999 6.784571 3.362370 2.158382 2.522360 14 H 4.195867 5.558803 2.652893 2.161671 2.466677 15 C 5.358585 5.734266 2.420366 1.522344 2.169933 16 H 5.589370 5.986848 2.682674 2.156747 3.073216 17 H 5.406795 5.440322 2.667433 2.176856 2.530182 18 H 6.279420 6.724120 3.379868 2.162146 2.518492 11 12 13 14 15 11 C 0.000000 12 H 1.094690 0.000000 13 H 1.094441 1.774850 0.000000 14 H 1.092626 1.776126 1.775474 0.000000 15 C 2.546973 2.804039 2.805713 3.489291 0.000000 16 H 2.773706 2.583919 3.119416 3.776240 1.094466 17 H 3.495718 3.786163 3.821725 4.320578 1.093510 18 H 2.831109 3.201857 2.648691 3.819739 1.095177 16 17 18 16 H 0.000000 17 H 1.767179 0.000000 18 H 1.775123 1.779951 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.129980 0.116519 1.635923 2 15 0 -1.047452 0.006888 0.165113 3 9 0 -1.376460 1.394952 -0.558087 4 6 0 -2.164349 -1.137520 -0.667325 5 1 0 -2.005040 -1.105110 -1.746271 6 1 0 -1.991581 -2.152472 -0.302398 7 1 0 -3.195100 -0.856488 -0.440224 8 8 0 0.368263 -0.374596 -0.469066 9 6 0 1.611311 -0.060782 0.242275 10 1 0 1.369860 -0.005151 1.311445 11 6 0 2.565921 -1.215453 -0.006952 12 1 0 2.752148 -1.329617 -1.079627 13 1 0 3.522972 -1.031488 0.491054 14 1 0 2.149149 -2.150228 0.375575 15 6 0 2.123718 1.279360 -0.266637 16 1 0 2.351996 1.210344 -1.334805 17 1 0 1.380492 2.070631 -0.135219 18 1 0 3.039168 1.562685 0.263542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7658177 1.1418392 1.0341319 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.7510598821 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001092 -0.000945 -0.002899 Ang= 0.37 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=118699264. 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) = -750.200116854 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0066 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 8 0.000114148 -0.001248701 -0.001468786 2 15 0.000539967 -0.001357496 0.003982926 3 9 -0.000896621 -0.000310845 0.001078797 4 6 0.000701932 -0.000747102 0.001778226 5 1 -0.000520619 0.000218558 0.000141257 6 1 0.000876010 0.000752427 -0.000683150 7 1 -0.000102931 0.000388684 0.000375425 8 8 -0.002882670 0.000353685 -0.004618104 9 6 0.003696663 -0.001605219 -0.000288125 10 1 -0.000137938 0.001951218 0.000980273 11 6 -0.001503019 0.001249094 0.000560148 12 1 -0.000260006 -0.000059359 -0.000483693 13 1 0.000267541 -0.000302202 0.000315383 14 1 -0.000292088 -0.000176578 -0.000325438 15 6 -0.000358092 0.001777525 -0.000739126 16 1 -0.000033576 0.000492554 -0.000232576 17 1 0.000542570 -0.001200989 -0.001033308 18 1 0.000248729 -0.000175255 0.000659870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618104 RMS 0.001317321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005354702 RMS 0.001040040 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.84D-04 DEPred=-7.73D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.67D-01 DXMaxT set to 2.72D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00240 0.00353 0.00902 0.01247 Eigenvalues --- 0.04004 0.05116 0.05137 0.05531 0.05579 Eigenvalues --- 0.05623 0.06053 0.06206 0.07342 0.08529 Eigenvalues --- 0.10727 0.14762 0.15806 0.16001 0.16006 Eigenvalues --- 0.16042 0.16069 0.16092 0.16155 0.16489 Eigenvalues --- 0.16678 0.17516 0.20000 0.21584 0.24395 Eigenvalues --- 0.24791 0.27625 0.28442 0.30292 0.36567 Eigenvalues --- 0.37157 0.37178 0.37228 0.37231 0.37240 Eigenvalues --- 0.37259 0.37319 0.37455 0.37546 0.37993 Eigenvalues --- 0.44153 0.47426 0.74833 RFO step: Lambda=-2.54019801D-04 EMin= 1.75979810D-03 Quartic linear search produced a step of -0.37909. Iteration 1 RMS(Cart)= 0.10542161 RMS(Int)= 0.00338840 Iteration 2 RMS(Cart)= 0.00538795 RMS(Int)= 0.00006336 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00006320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79150 0.00139 0.00228 0.00015 0.00243 2.79393 R2 3.02237 0.00017 0.00015 0.00345 0.00360 3.02598 R3 3.40679 -0.00027 -0.00009 -0.00173 -0.00182 3.40497 R4 3.01881 0.00535 0.01149 0.00196 0.01345 3.03226 R5 2.06193 0.00049 0.00100 -0.00007 0.00093 2.06286 R6 2.06417 -0.00048 -0.00094 -0.00069 -0.00164 2.06254 R7 2.06405 0.00009 -0.00082 0.00057 -0.00025 2.06379 R8 2.77066 0.00204 0.00578 -0.00100 0.00478 2.77543 R9 2.07398 -0.00179 -0.00400 -0.00056 -0.00455 2.06943 R10 2.87006 0.00114 0.00287 0.00098 0.00386 2.87392 R11 2.87681 0.00070 0.00245 -0.00063 0.00182 2.87864 R12 2.06866 0.00004 -0.00082 0.00051 -0.00031 2.06836 R13 2.06819 -0.00018 -0.00004 -0.00050 -0.00054 2.06765 R14 2.06476 0.00035 0.00060 -0.00016 0.00044 2.06520 R15 2.06824 0.00038 -0.00162 0.00178 0.00016 2.06841 R16 2.06644 -0.00040 -0.00047 -0.00029 -0.00076 2.06568 R17 2.06958 -0.00040 0.00034 -0.00118 -0.00084 2.06875 A1 1.95446 0.00139 0.00379 -0.00540 -0.00160 1.95286 A2 2.06264 -0.00011 -0.00191 0.00569 0.00379 2.06643 A3 2.05161 -0.00163 -0.00533 -0.00178 -0.00710 2.04451 A4 1.78717 -0.00251 -0.00464 -0.00187 -0.00649 1.78068 A5 1.78242 0.00096 0.00790 0.00898 0.01687 1.79930 A6 1.78661 0.00190 0.00128 -0.00501 -0.00372 1.78289 A7 1.92547 0.00060 0.00526 -0.00238 0.00286 1.92833 A8 1.91514 -0.00183 -0.01065 -0.00045 -0.01110 1.90404 A9 1.90214 0.00048 -0.00133 0.00328 0.00195 1.90410 A10 1.91226 0.00031 -0.00152 0.00109 -0.00045 1.91180 A11 1.91319 -0.00036 -0.00013 -0.00063 -0.00076 1.91243 A12 1.89534 0.00081 0.00842 -0.00088 0.00757 1.90290 A13 2.10323 0.00180 0.00172 -0.00085 0.00087 2.10411 A14 1.87232 -0.00010 0.00084 -0.00144 -0.00063 1.87169 A15 1.86560 -0.00155 -0.01139 0.00451 -0.00695 1.85865 A16 1.88767 0.00193 0.01817 -0.00893 0.00924 1.89691 A17 1.91418 0.00121 0.00531 0.00155 0.00692 1.92110 A18 1.93381 -0.00098 -0.00722 0.00228 -0.00489 1.92892 A19 1.98543 -0.00051 -0.00523 0.00172 -0.00356 1.98188 A20 1.92518 0.00090 -0.00073 0.00480 0.00407 1.92925 A21 1.92535 -0.00085 -0.00319 -0.00140 -0.00459 1.92076 A22 1.93182 0.00040 0.00328 -0.00145 0.00182 1.93363 A23 1.89088 0.00000 0.00134 -0.00080 0.00056 1.89144 A24 1.89518 -0.00046 0.00047 -0.00039 0.00007 1.89525 A25 1.89448 -0.00002 -0.00117 -0.00081 -0.00199 1.89249 A26 1.91873 0.00075 0.01317 -0.00462 0.00856 1.92729 A27 1.94771 -0.00132 -0.00438 -0.00254 -0.00669 1.94102 A28 1.92544 0.00031 -0.01148 0.00830 -0.00308 1.92237 A29 1.88040 0.00076 0.01046 -0.00353 0.00707 1.88747 A30 1.89066 -0.00022 0.00267 -0.00083 0.00172 1.89238 A31 1.89943 -0.00025 -0.01074 0.00305 -0.00737 1.89206 D1 3.12666 0.00036 0.00529 0.00650 0.01178 3.13844 D2 -1.04802 -0.00006 -0.00015 0.00604 0.00591 -1.04211 D3 1.02529 0.00014 0.00304 0.00667 0.00971 1.03500 D4 0.97043 0.00061 0.00520 0.01143 0.01663 0.98705 D5 3.07894 0.00019 -0.00024 0.01098 0.01076 3.08969 D6 -1.13094 0.00039 0.00295 0.01161 0.01456 -1.11639 D7 -0.87206 -0.00024 -0.00222 0.00387 0.00163 -0.87043 D8 1.23645 -0.00065 -0.00766 0.00341 -0.00424 1.23221 D9 -2.97343 -0.00046 -0.00447 0.00404 -0.00044 -2.97387 D10 -0.45440 -0.00094 -0.02849 -0.15004 -0.17853 -0.63292 D11 1.69147 0.00061 -0.02085 -0.15115 -0.17198 1.51949 D12 -2.74555 -0.00124 -0.02311 -0.15197 -0.17511 -2.92066 D13 0.43938 -0.00024 0.01347 -0.01561 -0.00220 0.43718 D14 2.49146 0.00033 0.01429 -0.01225 0.00198 2.49344 D15 -1.64734 -0.00008 0.01144 -0.01266 -0.00109 -1.64843 D16 1.03994 0.00059 -0.00405 0.01870 0.01463 1.05457 D17 3.12825 0.00063 -0.00486 0.01986 0.01498 -3.13995 D18 -1.05788 0.00031 -0.00629 0.01700 0.01069 -1.04719 D19 3.06430 0.00025 -0.00663 0.02025 0.01361 3.07791 D20 -1.13057 0.00029 -0.00744 0.02141 0.01395 -1.11661 D21 0.96648 -0.00003 -0.00887 0.01855 0.00966 0.97615 D22 -1.04231 -0.00047 -0.01586 0.02575 0.00993 -1.03238 D23 1.04600 -0.00043 -0.01666 0.02691 0.01028 1.05628 D24 -3.14013 -0.00075 -0.01810 0.02405 0.00599 -3.13414 D25 -1.08584 0.00052 -0.02168 0.02973 0.00811 -1.07773 D26 0.99950 0.00112 -0.00237 0.02063 0.01831 1.01781 D27 3.11333 0.00013 -0.02584 0.02848 0.00252 3.11585 D28 -3.13338 0.00004 -0.02940 0.03551 0.00614 -3.12723 D29 -1.04803 0.00064 -0.01009 0.02642 0.01634 -1.03169 D30 1.06580 -0.00035 -0.03356 0.03427 0.00055 1.06635 D31 0.98381 -0.00041 -0.02699 0.03035 0.00348 0.98729 D32 3.06915 0.00019 -0.00768 0.02126 0.01368 3.08283 D33 -1.10021 -0.00081 -0.03115 0.02911 -0.00211 -1.10232 Item Value Threshold Converged? Maximum Force 0.005355 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.287769 0.001800 NO RMS Displacement 0.106078 0.001200 NO Predicted change in Energy=-3.147309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.899716 -3.157584 -1.628548 2 15 0 -1.723209 -2.014529 -1.179995 3 9 0 -0.930938 -1.073986 -0.154434 4 6 0 -3.244620 -2.356467 -0.277225 5 1 0 -3.746228 -1.425237 -0.007357 6 1 0 -3.904623 -2.958008 -0.904760 7 1 0 -3.004391 -2.918288 0.627958 8 8 0 -2.222314 -0.985589 -2.305573 9 6 0 -1.359426 -0.649746 -3.445619 10 1 0 -0.671310 -1.489280 -3.590222 11 6 0 -2.273779 -0.510451 -4.652856 12 1 0 -3.007346 0.285212 -4.489181 13 1 0 -1.686392 -0.260489 -5.541489 14 1 0 -2.809047 -1.443924 -4.843794 15 6 0 -0.588349 0.621987 -3.116068 16 1 0 -1.278294 1.456781 -2.957513 17 1 0 0.010031 0.498067 -2.209717 18 1 0 0.083300 0.880123 -3.941109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478484 0.000000 3 F 2.552521 1.601277 0.000000 4 C 2.822488 1.801835 2.648199 0.000000 5 H 3.705660 2.411421 2.840927 1.091617 0.000000 6 H 3.097284 2.392588 3.599352 1.091448 1.783202 7 H 3.094953 2.393095 2.883191 1.092112 1.784138 8 O 2.631576 1.604602 2.510550 2.653038 2.792382 9 C 3.130867 2.669835 3.345964 4.062705 4.256742 10 H 2.585260 2.681710 3.470520 4.283677 4.721879 11 C 4.247564 3.824413 4.728275 4.847314 4.958386 12 H 4.947542 4.229483 4.994889 4.977484 4.853692 13 H 4.931848 4.701131 5.500259 5.876536 6.018818 14 H 4.113391 3.863684 5.065002 4.677180 4.926437 15 C 4.073674 3.462296 3.430010 4.897550 4.881333 16 H 4.816828 3.925240 3.792452 5.058779 4.806261 17 H 3.811716 3.221426 2.753355 4.740849 4.760144 18 H 4.755769 4.389332 4.380197 5.913934 5.954358 6 7 8 9 10 6 H 0.000000 7 H 1.777982 0.000000 8 O 2.946672 3.598968 0.000000 9 C 4.273413 4.944311 1.468697 0.000000 10 H 4.452323 5.027760 2.075968 1.095094 0.000000 11 C 4.764285 5.849655 2.395442 1.520811 2.157593 12 H 4.916468 6.037179 2.645629 2.163056 3.068227 13 H 5.804861 6.845662 3.359187 2.156641 2.519477 14 H 4.359900 5.670271 2.645164 2.164951 2.478593 15 C 5.357604 5.691092 2.431264 1.523308 2.165445 16 H 5.531886 5.914071 2.698402 2.163859 3.073764 17 H 5.382554 5.367552 2.682124 2.172635 2.513875 18 H 6.313018 6.696128 3.386992 2.160433 2.511301 11 12 13 14 15 11 C 0.000000 12 H 1.094527 0.000000 13 H 1.094154 1.774841 0.000000 14 H 1.092859 1.776228 1.774162 0.000000 15 C 2.546528 2.801857 2.804840 3.490634 0.000000 16 H 2.781219 2.590020 3.129296 3.783563 1.094553 17 H 3.493111 3.787589 3.814966 4.319363 1.093109 18 H 2.827738 3.194745 2.644622 3.818600 1.094733 16 17 18 16 H 0.000000 17 H 1.771472 0.000000 18 H 1.775932 1.774558 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.182086 -0.138800 1.640025 2 15 0 -1.054207 -0.026100 0.171399 3 9 0 -1.309257 1.470765 -0.336966 4 6 0 -2.187010 -0.971842 -0.862495 5 1 0 -1.981141 -0.791102 -1.919179 6 1 0 -2.067325 -2.034445 -0.643843 7 1 0 -3.212603 -0.674498 -0.633467 8 8 0 0.371315 -0.389620 -0.469295 9 6 0 1.614734 -0.051727 0.235551 10 1 0 1.376894 0.007846 1.302844 11 6 0 2.581295 -1.197590 -0.020616 12 1 0 2.773972 -1.305034 -1.092680 13 1 0 3.533261 -1.005138 0.483265 14 1 0 2.174977 -2.139435 0.356445 15 6 0 2.115594 1.292959 -0.275750 16 1 0 2.339004 1.235630 -1.345725 17 1 0 1.368313 2.076473 -0.125539 18 1 0 3.029547 1.580893 0.253612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7648519 1.1353744 1.0337555 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.0908858256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998768 -0.049434 0.003308 0.002941 Ang= -5.69 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=118699264. 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) = -750.200360953 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0066 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 8 -0.000434715 0.000128802 -0.000297455 2 15 0.000646592 -0.000581068 0.000129990 3 9 -0.000670738 0.000478575 -0.000255192 4 6 0.000167631 -0.000148914 0.000405736 5 1 -0.000089260 0.000059528 -0.000038326 6 1 -0.000080317 -0.000037926 -0.000169827 7 1 0.000047060 0.000027236 -0.000042685 8 8 -0.000069826 0.000221855 0.000491502 9 6 0.000228247 -0.000166999 -0.000121987 10 1 0.000046198 0.000244231 -0.000139648 11 6 -0.000060965 -0.000124910 0.000237331 12 1 -0.000007028 -0.000011309 0.000006291 13 1 0.000135370 0.000002810 -0.000094356 14 1 -0.000070430 -0.000090690 -0.000017084 15 6 0.000127946 0.000484264 0.000320258 16 1 -0.000088127 0.000012824 -0.000133770 17 1 0.000179632 -0.000498615 -0.000322981 18 1 -0.000007272 0.000000305 0.000042203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670738 RMS 0.000252205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766869 RMS 0.000233425 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -2.44D-04 DEPred=-3.15D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 4.5754D+00 9.3225D-01 Trust test= 7.76D-01 RLast= 3.11D-01 DXMaxT set to 2.72D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00308 0.00398 0.00901 0.01241 Eigenvalues --- 0.04069 0.05133 0.05185 0.05503 0.05579 Eigenvalues --- 0.05584 0.06061 0.06227 0.07373 0.08423 Eigenvalues --- 0.10803 0.14660 0.15680 0.15994 0.15999 Eigenvalues --- 0.16027 0.16065 0.16116 0.16155 0.16427 Eigenvalues --- 0.16517 0.17369 0.20038 0.21483 0.23472 Eigenvalues --- 0.24610 0.27451 0.28380 0.30209 0.36663 Eigenvalues --- 0.37167 0.37173 0.37220 0.37231 0.37238 Eigenvalues --- 0.37261 0.37310 0.37341 0.37474 0.38002 Eigenvalues --- 0.44046 0.47448 0.74855 RFO step: Lambda=-8.67041242D-05 EMin= 2.21075384D-03 Quartic linear search produced a step of -0.17013. Iteration 1 RMS(Cart)= 0.05624703 RMS(Int)= 0.00102312 Iteration 2 RMS(Cart)= 0.00147938 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79393 -0.00025 -0.00041 0.00035 -0.00006 2.79387 R2 3.02598 -0.00021 -0.00061 -0.00091 -0.00152 3.02445 R3 3.40497 0.00006 0.00031 0.00025 0.00056 3.40554 R4 3.03226 -0.00027 -0.00229 0.00434 0.00205 3.03431 R5 2.06286 0.00008 -0.00016 0.00050 0.00034 2.06320 R6 2.06254 0.00017 0.00028 0.00000 0.00028 2.06282 R7 2.06379 -0.00004 0.00004 -0.00014 -0.00010 2.06370 R8 2.77543 0.00042 -0.00081 0.00168 0.00086 2.77630 R9 2.06943 -0.00014 0.00077 -0.00132 -0.00054 2.06889 R10 2.87392 -0.00012 -0.00066 0.00090 0.00024 2.87416 R11 2.87864 0.00009 -0.00031 0.00139 0.00108 2.87972 R12 2.06836 0.00000 0.00005 -0.00008 -0.00003 2.06833 R13 2.06765 0.00015 0.00009 0.00011 0.00020 2.06785 R14 2.06520 0.00011 -0.00008 0.00042 0.00034 2.06555 R15 2.06841 0.00005 -0.00003 0.00014 0.00011 2.06852 R16 2.06568 -0.00011 0.00013 -0.00058 -0.00045 2.06523 R17 2.06875 -0.00004 0.00014 -0.00038 -0.00023 2.06851 A1 1.95286 0.00070 0.00027 0.00650 0.00677 1.95963 A2 2.06643 -0.00028 -0.00064 -0.00253 -0.00317 2.06326 A3 2.04451 -0.00033 0.00121 -0.00300 -0.00179 2.04272 A4 1.78068 -0.00028 0.00110 -0.00310 -0.00199 1.77869 A5 1.79930 -0.00064 -0.00287 -0.00304 -0.00591 1.79338 A6 1.78289 0.00077 0.00063 0.00481 0.00545 1.78834 A7 1.92833 0.00005 -0.00049 0.00144 0.00095 1.92928 A8 1.90404 -0.00011 0.00189 -0.00346 -0.00157 1.90247 A9 1.90410 -0.00006 -0.00033 0.00054 0.00021 1.90431 A10 1.91180 -0.00001 0.00008 -0.00056 -0.00048 1.91132 A11 1.91243 0.00004 0.00013 0.00013 0.00026 1.91269 A12 1.90290 0.00008 -0.00129 0.00192 0.00063 1.90353 A13 2.10411 -0.00022 -0.00015 0.00063 0.00048 2.10458 A14 1.87169 0.00020 0.00011 0.00185 0.00195 1.87364 A15 1.85865 -0.00036 0.00118 -0.00351 -0.00233 1.85631 A16 1.89691 0.00012 -0.00157 0.00483 0.00326 1.90017 A17 1.92110 -0.00008 -0.00118 0.00102 -0.00016 1.92095 A18 1.92892 -0.00030 0.00083 -0.00378 -0.00295 1.92598 A19 1.98188 0.00041 0.00060 -0.00016 0.00045 1.98232 A20 1.92925 0.00002 -0.00069 0.00169 0.00100 1.93025 A21 1.92076 -0.00009 0.00078 -0.00201 -0.00123 1.91953 A22 1.93363 0.00002 -0.00031 0.00062 0.00031 1.93395 A23 1.89144 0.00005 -0.00009 0.00047 0.00038 1.89181 A24 1.89525 -0.00001 -0.00001 -0.00031 -0.00032 1.89493 A25 1.89249 0.00002 0.00034 -0.00049 -0.00015 1.89234 A26 1.92729 0.00004 -0.00146 0.00216 0.00071 1.92800 A27 1.94102 -0.00054 0.00114 -0.00446 -0.00332 1.93771 A28 1.92237 0.00007 0.00052 -0.00040 0.00013 1.92249 A29 1.88747 0.00041 -0.00120 0.00491 0.00370 1.89118 A30 1.89238 -0.00001 -0.00029 0.00053 0.00023 1.89261 A31 1.89206 0.00006 0.00125 -0.00262 -0.00136 1.89070 D1 3.13844 0.00019 -0.00200 0.00324 0.00124 3.13968 D2 -1.04211 0.00014 -0.00101 0.00124 0.00023 -1.04188 D3 1.03500 0.00015 -0.00165 0.00184 0.00019 1.03519 D4 0.98705 -0.00032 -0.00283 -0.00116 -0.00399 0.98306 D5 3.08969 -0.00037 -0.00183 -0.00317 -0.00501 3.08469 D6 -1.11639 -0.00036 -0.00248 -0.00257 -0.00504 -1.12143 D7 -0.87043 0.00023 -0.00028 0.00159 0.00131 -0.86912 D8 1.23221 0.00018 0.00072 -0.00042 0.00030 1.23251 D9 -2.97387 0.00018 0.00008 0.00018 0.00026 -2.97361 D10 -0.63292 0.00021 0.03037 0.04176 0.07213 -0.56079 D11 1.51949 0.00041 0.02926 0.04591 0.07518 1.59467 D12 -2.92066 0.00015 0.02979 0.04318 0.07297 -2.84769 D13 0.43718 0.00018 0.00037 0.01462 0.01500 0.45218 D14 2.49344 0.00001 -0.00034 0.01495 0.01461 2.50805 D15 -1.64843 0.00035 0.00019 0.01543 0.01561 -1.63282 D16 1.05457 0.00005 -0.00249 0.01180 0.00931 1.06388 D17 -3.13995 0.00006 -0.00255 0.01217 0.00962 -3.13033 D18 -1.04719 0.00005 -0.00182 0.01066 0.00884 -1.03835 D19 3.07791 0.00006 -0.00231 0.01256 0.01025 3.08816 D20 -1.11661 0.00007 -0.00237 0.01293 0.01056 -1.10606 D21 0.97615 0.00005 -0.00164 0.01142 0.00978 0.98592 D22 -1.03238 -0.00009 -0.00169 0.00826 0.00657 -1.02581 D23 1.05628 -0.00008 -0.00175 0.00863 0.00688 1.06316 D24 -3.13414 -0.00010 -0.00102 0.00712 0.00610 -3.12804 D25 -1.07773 0.00012 -0.00138 0.02597 0.02458 -1.05315 D26 1.01781 0.00030 -0.00312 0.03065 0.02753 1.04534 D27 3.11585 0.00006 -0.00043 0.02420 0.02376 3.13961 D28 -3.12723 -0.00003 -0.00105 0.02302 0.02197 -3.10526 D29 -1.03169 0.00015 -0.00278 0.02770 0.02492 -1.00677 D30 1.06635 -0.00008 -0.00009 0.02125 0.02115 1.08750 D31 0.98729 0.00000 -0.00059 0.02473 0.02414 1.01143 D32 3.08283 0.00018 -0.00233 0.02941 0.02709 3.10992 D33 -1.10232 -0.00005 0.00036 0.02296 0.02332 -1.07900 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.142649 0.001800 NO RMS Displacement 0.056348 0.001200 NO Predicted change in Energy=-5.781122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.837546 -3.082097 -1.580166 2 15 0 -1.718324 -1.974878 -1.151080 3 9 0 -1.004124 -1.004967 -0.097184 4 6 0 -3.251135 -2.387185 -0.297749 5 1 0 -3.800652 -1.480316 -0.037664 6 1 0 -3.864786 -3.010701 -0.950622 7 1 0 -3.015515 -2.945723 0.610609 8 8 0 -2.217631 -0.956811 -2.287945 9 6 0 -1.364256 -0.650103 -3.443841 10 1 0 -0.698565 -1.506116 -3.594508 11 6 0 -2.296322 -0.497811 -4.636029 12 1 0 -3.002075 0.322268 -4.470680 13 1 0 -1.716947 -0.278171 -5.537966 14 1 0 -2.863707 -1.416621 -4.805151 15 6 0 -0.554073 0.604138 -3.139377 16 1 0 -1.219025 1.453205 -2.952027 17 1 0 0.076089 0.459526 -2.258268 18 1 0 0.091945 0.850957 -3.987852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478452 0.000000 3 F 2.557627 1.600471 0.000000 4 C 2.820091 1.802132 2.645715 0.000000 5 H 3.704729 2.412546 2.837264 1.091798 0.000000 6 H 3.092832 2.391738 3.596486 1.091596 1.783166 7 H 3.092191 2.393490 2.883262 1.092060 1.784409 8 O 2.631051 1.605687 2.504866 2.659884 2.800675 9 C 3.108907 2.671544 3.384633 4.059022 4.269347 10 H 2.561368 2.688864 3.546237 4.261516 4.719614 11 C 4.259679 3.828926 4.746378 4.827222 4.936931 12 H 4.962858 4.236111 4.988069 4.981618 4.851666 13 H 4.929455 4.703571 5.535202 5.853336 6.003357 14 H 4.156882 3.869856 5.078628 4.626961 4.859100 15 C 4.012459 3.458342 3.470836 4.929199 4.950338 16 H 4.753577 3.904416 3.773450 5.091489 4.874819 17 H 3.719899 3.220576 2.825223 4.797688 4.870645 18 H 4.704234 4.394280 4.447822 5.939580 6.015907 6 7 8 9 10 6 H 0.000000 7 H 1.778461 0.000000 8 O 2.952968 3.604721 0.000000 9 C 4.247495 4.943187 1.469154 0.000000 10 H 4.390771 5.012359 2.077596 1.094808 0.000000 11 C 4.728311 5.834100 2.393819 1.520938 2.157377 12 H 4.923796 6.041477 2.648721 2.163874 3.068684 13 H 5.755315 6.826938 3.357658 2.155941 2.514355 14 H 4.289597 5.629534 2.639159 2.165425 2.482239 15 C 5.368289 5.720368 2.434938 1.523882 2.163607 16 H 5.561666 5.938883 2.691913 2.164920 3.072661 17 H 5.411368 5.420719 2.695930 2.170589 2.499875 18 H 6.308161 6.724354 3.389963 2.160938 2.517026 11 12 13 14 15 11 C 0.000000 12 H 1.094511 0.000000 13 H 1.094261 1.775156 0.000000 14 H 1.093042 1.776162 1.774301 0.000000 15 C 2.547487 2.800809 2.807842 3.491802 0.000000 16 H 2.793366 2.600883 3.151614 3.791431 1.094612 17 H 3.492646 3.793244 3.809934 4.318442 1.092872 18 H 2.818356 3.175783 2.636262 3.813892 1.094609 16 17 18 16 H 0.000000 17 H 1.773702 0.000000 18 H 1.776029 1.773395 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.155917 -0.009926 1.644270 2 15 0 -1.053229 -0.008906 0.169390 3 9 0 -1.340165 1.435319 -0.457818 4 6 0 -2.187874 -1.052086 -0.764439 5 1 0 -2.004364 -0.954010 -1.836227 6 1 0 -2.044353 -2.091548 -0.463605 7 1 0 -3.214271 -0.754243 -0.539950 8 8 0 0.371532 -0.393456 -0.463390 9 6 0 1.616981 -0.056384 0.239214 10 1 0 1.383099 0.005233 1.306972 11 6 0 2.578917 -1.205908 -0.018710 12 1 0 2.776402 -1.309629 -1.090249 13 1 0 3.529132 -1.019877 0.491085 14 1 0 2.166603 -2.147854 0.352066 15 6 0 2.122491 1.287628 -0.270988 16 1 0 2.321941 1.238424 -1.346151 17 1 0 1.387115 2.076263 -0.093097 18 1 0 3.050606 1.560516 0.241169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7674278 1.1344539 1.0309614 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 524.9061165319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 0.025024 -0.001990 -0.001064 Ang= 2.88 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=118699264. 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) = -750.200413202 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0067 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 8 -0.000210245 0.000177962 -0.000138009 2 15 0.000278261 0.000411701 -0.000189621 3 9 -0.000190119 -0.000030941 -0.000150759 4 6 0.000035740 0.000117170 0.000073611 5 1 -0.000019241 -0.000011811 -0.000045696 6 1 -0.000059955 -0.000048952 -0.000038437 7 1 0.000045604 0.000035208 -0.000020074 8 8 0.000304359 -0.000530230 0.000375869 9 6 -0.000116922 0.000147267 -0.000484284 10 1 -0.000041565 0.000026708 0.000187098 11 6 0.000039542 0.000041577 0.000132202 12 1 -0.000026986 -0.000008473 -0.000012775 13 1 0.000015682 0.000019407 -0.000091723 14 1 0.000010485 -0.000023986 0.000018260 15 6 -0.000355616 -0.000162530 0.000380997 16 1 0.000026719 -0.000083475 -0.000024034 17 1 0.000215192 0.000008699 0.000052149 18 1 0.000049065 -0.000085300 -0.000024775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530230 RMS 0.000176998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810914 RMS 0.000143617 Search for a local minimum. Step number 15 out of a maximum of 91 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 11 12 13 14 15 DE= -5.22D-05 DEPred=-5.78D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.5754D+00 4.5663D-01 Trust test= 9.04D-01 RLast= 1.52D-01 DXMaxT set to 2.72D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00221 0.00291 0.00437 0.00897 0.01177 Eigenvalues --- 0.04110 0.05071 0.05144 0.05496 0.05574 Eigenvalues --- 0.05584 0.06060 0.06230 0.07326 0.08291 Eigenvalues --- 0.10449 0.14450 0.15645 0.15953 0.16003 Eigenvalues --- 0.16026 0.16067 0.16123 0.16152 0.16439 Eigenvalues --- 0.16730 0.17937 0.19833 0.21428 0.23008 Eigenvalues --- 0.24603 0.27447 0.28523 0.30216 0.36680 Eigenvalues --- 0.37119 0.37170 0.37205 0.37231 0.37238 Eigenvalues --- 0.37259 0.37307 0.37336 0.37468 0.38312 Eigenvalues --- 0.44648 0.48598 0.74826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.28975675D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98699 0.01301 Iteration 1 RMS(Cart)= 0.00579486 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79387 -0.00022 0.00000 -0.00030 -0.00030 2.79357 R2 3.02445 -0.00020 0.00002 -0.00034 -0.00032 3.02413 R3 3.40554 -0.00004 -0.00001 -0.00017 -0.00018 3.40536 R4 3.03431 -0.00081 -0.00003 -0.00115 -0.00118 3.03313 R5 2.06320 -0.00001 0.00000 0.00012 0.00011 2.06331 R6 2.06282 0.00009 0.00000 0.00025 0.00025 2.06307 R7 2.06370 -0.00003 0.00000 0.00000 0.00000 2.06369 R8 2.77630 -0.00024 -0.00001 0.00025 0.00024 2.77654 R9 2.06889 -0.00007 0.00001 -0.00014 -0.00013 2.06876 R10 2.87416 -0.00006 0.00000 -0.00047 -0.00047 2.87369 R11 2.87972 -0.00022 -0.00001 -0.00030 -0.00032 2.87940 R12 2.06833 0.00001 0.00000 0.00010 0.00010 2.06843 R13 2.06785 0.00009 0.00000 0.00027 0.00026 2.06812 R14 2.06555 0.00001 0.00000 0.00017 0.00017 2.06572 R15 2.06852 -0.00008 0.00000 -0.00008 -0.00008 2.06844 R16 2.06523 0.00016 0.00001 0.00026 0.00027 2.06549 R17 2.06851 0.00003 0.00000 0.00011 0.00011 2.06862 A1 1.95963 0.00014 -0.00009 0.00125 0.00116 1.96079 A2 2.06326 0.00011 0.00004 0.00015 0.00019 2.06345 A3 2.04272 -0.00015 0.00002 -0.00065 -0.00063 2.04209 A4 1.77869 -0.00010 0.00003 -0.00053 -0.00050 1.77819 A5 1.79338 -0.00006 0.00008 -0.00032 -0.00024 1.79315 A6 1.78834 0.00004 -0.00007 -0.00002 -0.00009 1.78824 A7 1.92928 0.00001 -0.00001 -0.00007 -0.00008 1.92920 A8 1.90247 0.00003 0.00002 0.00010 0.00012 1.90259 A9 1.90431 -0.00008 0.00000 -0.00033 -0.00034 1.90397 A10 1.91132 -0.00002 0.00001 -0.00017 -0.00016 1.91116 A11 1.91269 0.00003 0.00000 0.00017 0.00017 1.91286 A12 1.90353 0.00002 -0.00001 0.00030 0.00029 1.90382 A13 2.10458 -0.00032 -0.00001 0.00043 0.00043 2.10501 A14 1.87364 0.00001 -0.00003 -0.00054 -0.00057 1.87307 A15 1.85631 0.00014 0.00003 0.00039 0.00042 1.85673 A16 1.90017 -0.00034 -0.00004 -0.00123 -0.00127 1.89890 A17 1.92095 -0.00001 0.00000 0.00085 0.00085 1.92180 A18 1.92598 -0.00008 0.00004 -0.00072 -0.00068 1.92529 A19 1.98232 0.00027 -0.00001 0.00116 0.00116 1.98348 A20 1.93025 0.00004 -0.00001 0.00073 0.00071 1.93096 A21 1.91953 0.00006 0.00002 -0.00011 -0.00010 1.91944 A22 1.93395 -0.00006 0.00000 -0.00049 -0.00050 1.93345 A23 1.89181 -0.00003 0.00000 0.00010 0.00009 1.89191 A24 1.89493 0.00000 0.00000 -0.00011 -0.00011 1.89483 A25 1.89234 0.00000 0.00000 -0.00011 -0.00011 1.89223 A26 1.92800 -0.00003 -0.00001 -0.00010 -0.00011 1.92789 A27 1.93771 0.00013 0.00004 0.00007 0.00012 1.93782 A28 1.92249 -0.00012 0.00000 -0.00054 -0.00054 1.92195 A29 1.89118 0.00001 -0.00005 0.00108 0.00104 1.89221 A30 1.89261 0.00007 0.00000 0.00032 0.00032 1.89293 A31 1.89070 -0.00006 0.00002 -0.00082 -0.00080 1.88990 D1 3.13968 0.00010 -0.00002 0.00277 0.00275 -3.14075 D2 -1.04188 0.00010 0.00000 0.00258 0.00258 -1.03930 D3 1.03519 0.00010 0.00000 0.00281 0.00281 1.03800 D4 0.98306 -0.00007 0.00005 0.00148 0.00153 0.98459 D5 3.08469 -0.00007 0.00007 0.00130 0.00136 3.08605 D6 -1.12143 -0.00007 0.00007 0.00152 0.00159 -1.11984 D7 -0.86912 0.00002 -0.00002 0.00198 0.00196 -0.86716 D8 1.23251 0.00001 0.00000 0.00179 0.00179 1.23430 D9 -2.97361 0.00002 0.00000 0.00202 0.00201 -2.97160 D10 -0.56079 -0.00003 -0.00094 -0.00347 -0.00441 -0.56520 D11 1.59467 0.00001 -0.00098 -0.00251 -0.00349 1.59118 D12 -2.84769 -0.00010 -0.00095 -0.00317 -0.00412 -2.85181 D13 0.45218 0.00005 -0.00020 0.00832 0.00813 0.46031 D14 2.50805 0.00011 -0.00019 0.00924 0.00905 2.51710 D15 -1.63282 0.00032 -0.00020 0.01017 0.00996 -1.62286 D16 1.06388 -0.00010 -0.00012 -0.00137 -0.00150 1.06238 D17 -3.13033 -0.00008 -0.00013 -0.00087 -0.00099 -3.13132 D18 -1.03835 -0.00009 -0.00011 -0.00139 -0.00151 -1.03986 D19 3.08816 -0.00002 -0.00013 -0.00137 -0.00150 3.08665 D20 -1.10606 0.00001 -0.00014 -0.00086 -0.00100 -1.10705 D21 0.98592 0.00000 -0.00013 -0.00139 -0.00152 0.98441 D22 -1.02581 0.00006 -0.00009 -0.00080 -0.00088 -1.02669 D23 1.06316 0.00009 -0.00009 -0.00029 -0.00038 1.06279 D24 -3.12804 0.00008 -0.00008 -0.00081 -0.00089 -3.12894 D25 -1.05315 -0.00014 -0.00032 0.00378 0.00346 -1.04969 D26 1.04534 -0.00006 -0.00036 0.00512 0.00477 1.05011 D27 3.13961 -0.00013 -0.00031 0.00379 0.00349 -3.14009 D28 -3.10526 0.00010 -0.00029 0.00559 0.00530 -3.09996 D29 -1.00677 0.00018 -0.00032 0.00693 0.00661 -1.00016 D30 1.08750 0.00011 -0.00028 0.00560 0.00532 1.09282 D31 1.01143 -0.00002 -0.00031 0.00416 0.00384 1.01527 D32 3.10992 0.00006 -0.00035 0.00550 0.00515 3.11507 D33 -1.07900 -0.00001 -0.00030 0.00417 0.00387 -1.07513 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.019757 0.001800 NO RMS Displacement 0.005794 0.001200 NO Predicted change in Energy=-4.845467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.834374 -3.079016 -1.577016 2 15 0 -1.718030 -1.972981 -1.151358 3 9 0 -1.007791 -0.996568 -0.101054 4 6 0 -3.249649 -2.386436 -0.296642 5 1 0 -3.802773 -1.480167 -0.041915 6 1 0 -3.860765 -3.015863 -0.946434 7 1 0 -3.012037 -2.938942 0.614879 8 8 0 -2.220125 -0.961204 -2.291727 9 6 0 -1.365882 -0.652025 -3.446482 10 1 0 -0.700630 -1.508102 -3.598227 11 6 0 -2.296639 -0.495313 -4.638804 12 1 0 -3.002992 0.323970 -4.471723 13 1 0 -1.716194 -0.272673 -5.539486 14 1 0 -2.863555 -1.413840 -4.811576 15 6 0 -0.554551 0.599764 -3.135887 16 1 0 -1.218770 1.447901 -2.942086 17 1 0 0.078310 0.449071 -2.257561 18 1 0 0.089797 0.851020 -3.984404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478292 0.000000 3 F 2.558345 1.600300 0.000000 4 C 2.820032 1.802039 2.644980 0.000000 5 H 3.704626 2.412444 2.837127 1.091859 0.000000 6 H 3.092032 2.391842 3.596065 1.091729 1.783222 7 H 3.092935 2.393142 2.881385 1.092059 1.784563 8 O 2.629875 1.605065 2.504007 2.659242 2.799241 9 C 3.109291 2.671428 3.382134 4.059342 4.267943 10 H 2.563386 2.690424 3.547708 4.262562 4.719262 11 C 4.264772 3.831523 4.743791 4.831040 4.936574 12 H 4.966139 4.236972 4.982709 4.983818 4.849512 13 H 4.935011 4.706030 5.531944 5.857209 6.002928 14 H 4.165664 3.875830 5.080058 4.634613 4.861707 15 C 4.005222 3.451240 3.458889 4.923643 4.944666 16 H 4.743855 3.893380 3.753852 5.081830 4.864325 17 H 3.707227 3.211987 2.814252 4.791724 4.867634 18 H 4.700509 4.389689 4.438320 5.935707 6.010803 6 7 8 9 10 6 H 0.000000 7 H 1.778751 0.000000 8 O 2.953495 3.603738 0.000000 9 C 4.249990 4.943124 1.469280 0.000000 10 H 4.392244 5.013998 2.077236 1.094740 0.000000 11 C 4.736376 5.838176 2.394092 1.520689 2.157727 12 H 4.931320 6.043195 2.648950 2.164212 3.069260 13 H 5.763714 6.831135 3.357970 2.155757 2.515182 14 H 4.301189 5.638652 2.639795 2.164917 2.481803 15 C 5.366331 5.712261 2.433797 1.523714 2.162914 16 H 5.557694 5.925555 2.688768 2.164659 3.071962 17 H 5.407508 5.411081 2.696822 2.170631 2.496930 18 H 6.307851 6.718526 3.388961 2.160441 2.517809 11 12 13 14 15 11 C 0.000000 12 H 1.094566 0.000000 13 H 1.094401 1.775373 0.000000 14 H 1.093131 1.776211 1.774416 0.000000 15 C 2.548102 2.802745 2.808532 3.491996 0.000000 16 H 2.795843 2.605084 3.155043 3.793399 1.094569 17 H 3.493216 3.796391 3.809487 4.318333 1.093013 18 H 2.817077 3.174996 2.634875 3.812622 1.094667 16 17 18 16 H 0.000000 17 H 1.774444 0.000000 18 H 1.776244 1.773043 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156309 -0.005503 1.644389 2 15 0 -1.052772 -0.009091 0.169732 3 9 0 -1.336051 1.433002 -0.463578 4 6 0 -2.188388 -1.053052 -0.761860 5 1 0 -2.002027 -0.960431 -1.833703 6 1 0 -2.048707 -2.091731 -0.456074 7 1 0 -3.214255 -0.750743 -0.540953 8 8 0 0.371325 -0.398638 -0.459898 9 6 0 1.617292 -0.057461 0.240064 10 1 0 1.384910 0.003427 1.308122 11 6 0 2.583071 -1.202842 -0.020453 12 1 0 2.777971 -1.306829 -1.092496 13 1 0 3.534062 -1.012693 0.486668 14 1 0 2.175483 -2.146166 0.352305 15 6 0 2.114461 1.289269 -0.270664 16 1 0 2.307381 1.242717 -1.347092 17 1 0 1.377750 2.075193 -0.085576 18 1 0 3.044732 1.564238 0.236569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7685075 1.1353917 1.0318985 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.0386283431 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000854 -0.000070 -0.000356 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=118699264. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -750.200420456 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0066 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 8 0.000003239 0.000033151 -0.000060422 2 15 0.000052054 0.000328786 -0.000151382 3 9 -0.000024290 -0.000034825 -0.000047479 4 6 -0.000040272 0.000065677 0.000034642 5 1 0.000017664 -0.000046490 -0.000033351 6 1 -0.000003105 -0.000017084 0.000028927 7 1 -0.000003391 0.000018565 -0.000013517 8 8 0.000035952 -0.000336778 0.000032512 9 6 -0.000016678 0.000156372 -0.000039966 10 1 -0.000062355 -0.000037044 0.000064708 11 6 -0.000003496 -0.000022217 0.000021443 12 1 0.000035959 -0.000020833 0.000014229 13 1 -0.000034021 0.000002631 -0.000010730 14 1 0.000012758 0.000035702 0.000009564 15 6 -0.000129238 -0.000121309 0.000139215 16 1 0.000060851 -0.000059551 0.000003923 17 1 0.000066923 0.000075118 0.000019834 18 1 0.000031446 -0.000019872 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336778 RMS 0.000084140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391815 RMS 0.000074639 Search for a local minimum. Step number 16 out of a maximum of 91 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 11 12 13 14 15 16 DE= -7.25D-06 DEPred=-4.85D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 4.5754D+00 7.1256D-02 Trust test= 1.50D+00 RLast= 2.38D-02 DXMaxT set to 2.72D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00208 0.00279 0.00434 0.00623 0.00938 Eigenvalues --- 0.04062 0.05014 0.05200 0.05510 0.05583 Eigenvalues --- 0.05618 0.06063 0.06234 0.07439 0.08452 Eigenvalues --- 0.10930 0.14907 0.15765 0.16000 0.16027 Eigenvalues --- 0.16061 0.16093 0.16131 0.16254 0.16554 Eigenvalues --- 0.16974 0.18289 0.19987 0.21119 0.22786 Eigenvalues --- 0.24730 0.27700 0.28677 0.30522 0.35790 Eigenvalues --- 0.37111 0.37180 0.37231 0.37235 0.37255 Eigenvalues --- 0.37271 0.37312 0.37369 0.37434 0.37957 Eigenvalues --- 0.42860 0.46162 0.75274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.40548804D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03329 -1.00565 -0.02764 Iteration 1 RMS(Cart)= 0.01452699 RMS(Int)= 0.00008786 Iteration 2 RMS(Cart)= 0.00011119 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79357 -0.00001 -0.00031 0.00009 -0.00023 2.79334 R2 3.02413 -0.00006 -0.00038 0.00000 -0.00038 3.02375 R3 3.40536 0.00003 -0.00017 0.00034 0.00018 3.40554 R4 3.03313 -0.00039 -0.00116 0.00002 -0.00114 3.03200 R5 2.06331 -0.00006 0.00013 -0.00017 -0.00004 2.06327 R6 2.06307 0.00000 0.00027 -0.00012 0.00015 2.06322 R7 2.06369 -0.00002 -0.00001 -0.00005 -0.00006 2.06363 R8 2.77654 -0.00019 0.00027 0.00001 0.00028 2.77682 R9 2.06876 -0.00002 -0.00015 -0.00002 -0.00016 2.06859 R10 2.87369 -0.00004 -0.00048 -0.00010 -0.00057 2.87311 R11 2.87940 -0.00006 -0.00030 0.00044 0.00014 2.87954 R12 2.06843 -0.00004 0.00011 -0.00016 -0.00005 2.06838 R13 2.06812 -0.00001 0.00028 -0.00011 0.00017 2.06829 R14 2.06572 -0.00004 0.00018 -0.00012 0.00007 2.06579 R15 2.06844 -0.00008 -0.00008 -0.00034 -0.00042 2.06802 R16 2.06549 0.00004 0.00026 -0.00009 0.00017 2.06567 R17 2.06862 0.00002 0.00011 0.00014 0.00025 2.06887 A1 1.96079 0.00000 0.00139 -0.00085 0.00054 1.96133 A2 2.06345 0.00007 0.00011 -0.00004 0.00006 2.06351 A3 2.04209 -0.00007 -0.00070 -0.00020 -0.00089 2.04120 A4 1.77819 -0.00002 -0.00057 0.00026 -0.00031 1.77788 A5 1.79315 -0.00002 -0.00041 0.00044 0.00003 1.79317 A6 1.78824 0.00003 0.00005 0.00057 0.00062 1.78887 A7 1.92920 0.00000 -0.00006 0.00000 -0.00006 1.92914 A8 1.90259 0.00003 0.00008 0.00010 0.00018 1.90278 A9 1.90397 -0.00001 -0.00034 0.00008 -0.00027 1.90370 A10 1.91116 -0.00001 -0.00018 -0.00004 -0.00022 1.91093 A11 1.91286 0.00000 0.00018 -0.00005 0.00013 1.91299 A12 1.90382 -0.00002 0.00032 -0.00007 0.00024 1.90407 A13 2.10501 -0.00032 0.00045 -0.00036 0.00009 2.10510 A14 1.87307 -0.00002 -0.00053 -0.00110 -0.00163 1.87144 A15 1.85673 0.00000 0.00037 -0.00079 -0.00042 1.85631 A16 1.89890 -0.00006 -0.00122 0.00132 0.00010 1.89900 A17 1.92180 0.00001 0.00088 0.00048 0.00136 1.92316 A18 1.92529 -0.00003 -0.00079 0.00014 -0.00065 1.92465 A19 1.98348 0.00010 0.00121 -0.00014 0.00107 1.98455 A20 1.93096 -0.00005 0.00077 -0.00062 0.00014 1.93111 A21 1.91944 0.00006 -0.00013 0.00037 0.00023 1.91967 A22 1.93345 0.00000 -0.00050 0.00020 -0.00030 1.93315 A23 1.89191 -0.00001 0.00011 -0.00002 0.00008 1.89199 A24 1.89483 0.00001 -0.00012 0.00000 -0.00012 1.89471 A25 1.89223 -0.00002 -0.00012 0.00008 -0.00004 1.89219 A26 1.92789 0.00000 -0.00010 0.00018 0.00008 1.92797 A27 1.93782 0.00013 0.00003 0.00098 0.00101 1.93883 A28 1.92195 -0.00004 -0.00056 -0.00020 -0.00076 1.92119 A29 1.89221 -0.00006 0.00117 -0.00043 0.00075 1.89296 A30 1.89293 0.00001 0.00033 -0.00006 0.00027 1.89320 A31 1.88990 -0.00005 -0.00087 -0.00050 -0.00137 1.88853 D1 -3.14075 0.00003 0.00288 0.00182 0.00470 -3.13605 D2 -1.03930 0.00003 0.00267 0.00183 0.00450 -1.03480 D3 1.03800 0.00003 0.00291 0.00184 0.00474 1.04274 D4 0.98459 0.00000 0.00147 0.00273 0.00421 0.98880 D5 3.08605 0.00000 0.00127 0.00274 0.00401 3.09006 D6 -1.11984 0.00000 0.00150 0.00275 0.00425 -1.11559 D7 -0.86716 0.00001 0.00206 0.00203 0.00409 -0.86307 D8 1.23430 0.00001 0.00186 0.00203 0.00389 1.23819 D9 -2.97160 0.00001 0.00209 0.00204 0.00413 -2.96746 D10 -0.56520 0.00003 -0.00256 -0.00071 -0.00328 -0.56848 D11 1.59118 -0.00003 -0.00153 -0.00158 -0.00311 1.58807 D12 -2.85181 -0.00005 -0.00224 -0.00100 -0.00325 -2.85506 D13 0.46031 0.00010 0.00881 0.01409 0.02291 0.48321 D14 2.51710 0.00010 0.00976 0.01370 0.02346 2.54056 D15 -1.62286 0.00018 0.01073 0.01382 0.02454 -1.59831 D16 1.06238 0.00000 -0.00129 0.00419 0.00290 1.06528 D17 -3.13132 0.00000 -0.00076 0.00400 0.00324 -3.12808 D18 -1.03986 0.00001 -0.00131 0.00447 0.00315 -1.03671 D19 3.08665 -0.00002 -0.00127 0.00270 0.00143 3.08808 D20 -1.10705 -0.00002 -0.00074 0.00251 0.00177 -1.10528 D21 0.98441 -0.00001 -0.00130 0.00298 0.00168 0.98609 D22 -1.02669 0.00002 -0.00073 0.00316 0.00243 -1.02426 D23 1.06279 0.00002 -0.00020 0.00297 0.00277 1.06556 D24 -3.12894 0.00003 -0.00076 0.00344 0.00269 -3.12625 D25 -1.04969 -0.00004 0.00426 0.00153 0.00579 -1.04390 D26 1.05011 -0.00003 0.00569 0.00176 0.00745 1.05755 D27 -3.14009 -0.00004 0.00426 0.00163 0.00588 -3.13421 D28 -3.09996 0.00004 0.00608 0.00200 0.00808 -3.09188 D29 -1.00016 0.00005 0.00751 0.00222 0.00974 -0.99043 D30 1.09282 0.00004 0.00609 0.00209 0.00818 1.10100 D31 1.01527 -0.00002 0.00464 0.00135 0.00599 1.02126 D32 3.11507 0.00000 0.00607 0.00158 0.00765 3.12271 D33 -1.07513 -0.00001 0.00464 0.00145 0.00609 -1.06905 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.046264 0.001800 NO RMS Displacement 0.014528 0.001200 NO Predicted change in Energy=-5.604444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.819958 -3.063932 -1.563512 2 15 0 -1.717563 -1.965041 -1.149101 3 9 0 -1.022705 -0.972086 -0.104339 4 6 0 -3.247111 -2.389518 -0.295883 5 1 0 -3.813608 -1.488001 -0.054100 6 1 0 -3.847046 -3.034692 -0.940765 7 1 0 -3.005593 -2.927975 0.622952 8 8 0 -2.226614 -0.968889 -2.299252 9 6 0 -1.369985 -0.656264 -3.451500 10 1 0 -0.709043 -1.514980 -3.606511 11 6 0 -2.299427 -0.487702 -4.642842 12 1 0 -3.000194 0.335580 -4.472123 13 1 0 -1.717587 -0.265210 -5.542770 14 1 0 -2.872683 -1.401598 -4.819437 15 6 0 -0.551806 0.588851 -3.131802 16 1 0 -1.211258 1.437748 -2.926628 17 1 0 0.085815 0.427012 -2.258805 18 1 0 0.089714 0.845288 -3.981082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478172 0.000000 3 F 2.558537 1.600098 0.000000 4 C 2.820070 1.802132 2.644577 0.000000 5 H 3.704568 2.412468 2.838632 1.091838 0.000000 6 H 3.090620 2.392123 3.595949 1.091808 1.783128 7 H 3.094529 2.392997 2.878593 1.092027 1.784604 8 O 2.628536 1.604463 2.503407 2.659529 2.797988 9 C 3.108680 2.671095 3.379916 4.060258 4.266780 10 H 2.566203 2.694166 3.557854 4.262261 4.717910 11 C 4.278792 3.837620 4.739478 4.838498 4.934561 12 H 4.976960 4.240339 4.969707 4.992806 4.848301 13 H 4.947027 4.711025 5.528025 5.863613 6.001168 14 H 4.192622 3.888848 5.083212 4.645291 4.858111 15 C 3.984251 3.436926 3.438575 4.917091 4.942157 16 H 4.719780 3.872328 3.715934 5.070846 4.856300 17 H 3.672948 3.194610 2.797859 4.784799 4.871704 18 H 4.685524 4.379990 4.423738 5.931194 6.008439 6 7 8 9 10 6 H 0.000000 7 H 1.778944 0.000000 8 O 2.956151 3.603346 0.000000 9 C 4.254003 4.943383 1.469429 0.000000 10 H 4.388939 5.015880 2.076093 1.094653 0.000000 11 C 4.752647 5.846553 2.393586 1.520386 2.158379 12 H 4.954430 6.050670 2.649799 2.164026 3.069728 13 H 5.777809 6.838523 3.357779 2.155728 2.515588 14 H 4.319777 5.653944 2.637418 2.164458 2.483018 15 C 5.365567 5.699764 2.434065 1.523789 2.162447 16 H 5.558214 5.905818 2.686344 2.164618 3.071329 17 H 5.402594 5.396041 2.701389 2.171488 2.493882 18 H 6.308395 6.709363 3.388976 2.160054 2.519758 11 12 13 14 15 11 C 0.000000 12 H 1.094538 0.000000 13 H 1.094491 1.775476 0.000000 14 H 1.093168 1.776141 1.774496 0.000000 15 C 2.548801 2.802715 2.810913 3.492344 0.000000 16 H 2.799439 2.608375 3.162377 3.795385 1.094349 17 H 3.494240 3.798762 3.809968 4.318954 1.093104 18 H 2.814744 3.169930 2.634087 3.811448 1.094799 16 17 18 16 H 0.000000 17 H 1.774816 0.000000 18 H 1.776347 1.772345 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156033 0.022211 1.643767 2 15 0 -1.051814 -0.007649 0.169576 3 9 0 -1.329427 1.423591 -0.489817 4 6 0 -2.190674 -1.063834 -0.744291 5 1 0 -2.000254 -0.994266 -1.817142 6 1 0 -2.058164 -2.096992 -0.417076 7 1 0 -3.215298 -0.750789 -0.532930 8 8 0 0.371245 -0.413048 -0.450791 9 6 0 1.617766 -0.060118 0.242641 10 1 0 1.388447 -0.000262 1.311329 11 6 0 2.591773 -1.197120 -0.022140 12 1 0 2.784283 -1.298418 -1.094843 13 1 0 3.542814 -1.000234 0.482507 14 1 0 2.192583 -2.144056 0.350655 15 6 0 2.099598 1.291347 -0.270501 16 1 0 2.281629 1.248442 -1.348750 17 1 0 1.360357 2.072516 -0.075121 18 1 0 3.033173 1.571520 0.228022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7710593 1.1368636 1.0331197 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.2240625698 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005241 -0.000214 -0.000701 Ang= 0.61 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=118699264. 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) = -750.200427335 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0066 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 8 0.000152726 -0.000129153 -0.000001846 2 15 -0.000033778 0.000123305 -0.000098487 3 9 0.000062767 0.000011831 0.000077014 4 6 -0.000054911 0.000071138 -0.000074061 5 1 0.000027939 -0.000029491 0.000001017 6 1 0.000040180 -0.000000094 0.000064597 7 1 -0.000024543 -0.000006818 -0.000000964 8 8 -0.000269945 -0.000040131 -0.000187895 9 6 0.000131653 0.000072096 0.000444990 10 1 -0.000022735 -0.000060330 -0.000114124 11 6 -0.000029898 -0.000018519 -0.000070969 12 1 0.000027394 -0.000005321 0.000009379 13 1 -0.000051485 -0.000002114 0.000065961 14 1 0.000024888 0.000057610 0.000007283 15 6 0.000138012 -0.000193293 -0.000183546 16 1 -0.000003124 0.000035920 0.000025153 17 1 -0.000085613 0.000087659 0.000016472 18 1 -0.000029525 0.000025702 0.000020026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444990 RMS 0.000102976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280918 RMS 0.000060519 Search for a local minimum. Step number 17 out of a maximum of 91 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 11 12 13 14 15 16 17 DE= -6.88D-06 DEPred=-5.60D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 4.5754D+00 1.4783D-01 Trust test= 1.23D+00 RLast= 4.93D-02 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00264 0.00423 0.00429 0.00927 Eigenvalues --- 0.04083 0.05162 0.05317 0.05511 0.05585 Eigenvalues --- 0.05649 0.06066 0.06240 0.07453 0.08750 Eigenvalues --- 0.10959 0.14846 0.15762 0.16000 0.16026 Eigenvalues --- 0.16059 0.16087 0.16127 0.16252 0.16503 Eigenvalues --- 0.16967 0.18630 0.20966 0.21239 0.22806 Eigenvalues --- 0.24714 0.28151 0.29293 0.30666 0.35739 Eigenvalues --- 0.37126 0.37200 0.37230 0.37238 0.37254 Eigenvalues --- 0.37287 0.37302 0.37393 0.37478 0.39269 Eigenvalues --- 0.42425 0.46653 0.76206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-7.04796540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72104 -1.21122 0.48769 0.00249 Iteration 1 RMS(Cart)= 0.01246602 RMS(Int)= 0.00006421 Iteration 2 RMS(Cart)= 0.00007958 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79334 0.00019 -0.00002 0.00014 0.00012 2.79346 R2 3.02375 0.00008 -0.00011 0.00007 -0.00005 3.02370 R3 3.40554 0.00000 0.00021 -0.00021 0.00000 3.40554 R4 3.03200 0.00000 -0.00025 -0.00009 -0.00034 3.03165 R5 2.06327 -0.00004 -0.00009 0.00004 -0.00005 2.06323 R6 2.06322 -0.00006 -0.00002 -0.00003 -0.00005 2.06317 R7 2.06363 0.00000 -0.00004 0.00003 -0.00001 2.06362 R8 2.77682 -0.00012 0.00008 0.00006 0.00014 2.77696 R9 2.06859 0.00005 -0.00005 0.00009 0.00004 2.06863 R10 2.87311 0.00001 -0.00018 0.00008 -0.00011 2.87301 R11 2.87954 -0.00005 0.00026 -0.00052 -0.00026 2.87928 R12 2.06838 -0.00002 -0.00009 0.00007 -0.00002 2.06836 R13 2.06829 -0.00008 -0.00001 -0.00009 -0.00010 2.06819 R14 2.06579 -0.00006 -0.00003 -0.00006 -0.00010 2.06569 R15 2.06802 0.00004 -0.00026 0.00020 -0.00006 2.06796 R16 2.06567 -0.00005 0.00000 -0.00004 -0.00005 2.06562 R17 2.06887 -0.00003 0.00013 -0.00005 0.00008 2.06895 A1 1.96133 -0.00006 -0.00020 0.00032 0.00012 1.96145 A2 2.06351 0.00005 -0.00004 0.00007 0.00003 2.06355 A3 2.04120 0.00008 -0.00033 0.00036 0.00003 2.04123 A4 1.77788 0.00000 0.00003 -0.00041 -0.00039 1.77750 A5 1.79317 0.00005 0.00015 0.00024 0.00039 1.79357 A6 1.78887 -0.00013 0.00048 -0.00069 -0.00020 1.78866 A7 1.92914 -0.00001 -0.00001 0.00008 0.00007 1.92922 A8 1.90278 0.00002 0.00007 0.00001 0.00008 1.90286 A9 1.90370 0.00003 -0.00003 -0.00010 -0.00013 1.90358 A10 1.91093 0.00001 -0.00008 0.00014 0.00006 1.91099 A11 1.91299 -0.00001 0.00001 -0.00002 -0.00001 1.91299 A12 1.90407 -0.00004 0.00003 -0.00012 -0.00009 1.90398 A13 2.10510 -0.00028 -0.00014 -0.00039 -0.00054 2.10456 A14 1.87144 -0.00001 -0.00090 0.00073 -0.00017 1.87127 A15 1.85631 -0.00008 -0.00050 -0.00059 -0.00110 1.85521 A16 1.89900 0.00015 0.00069 0.00091 0.00160 1.90059 A17 1.92316 0.00001 0.00056 0.00004 0.00060 1.92377 A18 1.92465 0.00003 -0.00013 -0.00017 -0.00029 1.92436 A19 1.98455 -0.00009 0.00020 -0.00082 -0.00062 1.98393 A20 1.93111 -0.00003 -0.00025 0.00018 -0.00007 1.93104 A21 1.91967 0.00001 0.00022 -0.00006 0.00016 1.91983 A22 1.93315 0.00002 0.00002 -0.00010 -0.00008 1.93307 A23 1.89199 0.00000 0.00001 -0.00008 -0.00006 1.89193 A24 1.89471 0.00001 -0.00003 0.00000 -0.00003 1.89468 A25 1.89219 0.00000 0.00003 0.00005 0.00008 1.89227 A26 1.92797 0.00000 0.00011 -0.00012 0.00000 1.92796 A27 1.93883 0.00007 0.00068 0.00033 0.00101 1.93984 A28 1.92119 0.00003 -0.00028 -0.00011 -0.00039 1.92080 A29 1.89296 -0.00007 0.00002 -0.00017 -0.00014 1.89281 A30 1.89320 -0.00002 0.00004 -0.00011 -0.00007 1.89313 A31 1.88853 0.00000 -0.00059 0.00017 -0.00042 1.88810 D1 -3.13605 -0.00003 0.00204 0.00095 0.00299 -3.13307 D2 -1.03480 -0.00001 0.00198 0.00118 0.00316 -1.03164 D3 1.04274 -0.00002 0.00204 0.00099 0.00303 1.04577 D4 0.98880 0.00002 0.00229 0.00083 0.00312 0.99192 D5 3.09006 0.00004 0.00223 0.00106 0.00329 3.09334 D6 -1.11559 0.00002 0.00230 0.00086 0.00316 -1.11243 D7 -0.86307 0.00000 0.00199 0.00089 0.00287 -0.86020 D8 1.23819 0.00002 0.00193 0.00112 0.00304 1.24123 D9 -2.96746 0.00001 0.00199 0.00092 0.00291 -2.96455 D10 -0.56848 0.00000 -0.00038 -0.00012 -0.00050 -0.56898 D11 1.58807 0.00002 -0.00072 0.00069 -0.00003 1.58804 D12 -2.85506 -0.00001 -0.00050 0.00011 -0.00039 -2.85545 D13 0.48321 0.00012 0.01249 0.00770 0.02020 0.50341 D14 2.54056 0.00008 0.01244 0.00781 0.02025 2.56081 D15 -1.59831 0.00001 0.01277 0.00699 0.01977 -1.57855 D16 1.06528 0.00004 0.00280 -0.00216 0.00064 1.06592 D17 -3.12808 0.00003 0.00280 -0.00218 0.00062 -3.12746 D18 -1.03671 0.00004 0.00299 -0.00222 0.00077 -1.03593 D19 3.08808 0.00000 0.00174 -0.00160 0.00014 3.08822 D20 -1.10528 -0.00002 0.00174 -0.00162 0.00012 -1.10516 D21 0.98609 0.00000 0.00193 -0.00166 0.00027 0.98636 D22 -1.02426 -0.00003 0.00217 -0.00241 -0.00024 -1.02450 D23 1.06556 -0.00004 0.00217 -0.00242 -0.00025 1.06531 D24 -3.12625 -0.00003 0.00236 -0.00246 -0.00010 -3.12635 D25 -1.04390 0.00005 0.00242 -0.00141 0.00101 -1.04289 D26 1.05755 0.00000 0.00296 -0.00148 0.00149 1.05904 D27 -3.13421 0.00007 0.00248 -0.00113 0.00135 -3.13286 D28 -3.09188 -0.00004 0.00317 -0.00274 0.00043 -3.09144 D29 -0.99043 -0.00009 0.00372 -0.00281 0.00091 -0.98951 D30 1.10100 -0.00003 0.00323 -0.00246 0.00077 1.10177 D31 1.02126 -0.00001 0.00238 -0.00205 0.00033 1.02159 D32 3.12271 -0.00006 0.00292 -0.00211 0.00081 3.12352 D33 -1.06905 0.00000 0.00243 -0.00177 0.00067 -1.06838 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.039255 0.001800 NO RMS Displacement 0.012467 0.001200 NO Predicted change in Energy=-2.072162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.805824 -3.049729 -1.549972 2 15 0 -1.716714 -1.957798 -1.146054 3 9 0 -1.037039 -0.951313 -0.104294 4 6 0 -3.245196 -2.393069 -0.296368 5 1 0 -3.823615 -1.496382 -0.065198 6 1 0 -3.834237 -3.051137 -0.938216 7 1 0 -3.001580 -2.920472 0.628298 8 8 0 -2.231774 -0.974554 -2.304355 9 6 0 -1.373176 -0.660086 -3.454729 10 1 0 -0.716631 -1.521410 -3.614033 11 6 0 -2.302674 -0.480632 -4.644363 12 1 0 -2.998796 0.345578 -4.468909 13 1 0 -1.720585 -0.256837 -5.543743 14 1 0 -2.881050 -1.390482 -4.824798 15 6 0 -0.548242 0.579236 -3.130569 16 1 0 -1.203024 1.430550 -2.920668 17 1 0 0.090449 0.411047 -2.259587 18 1 0 0.093057 0.836082 -3.979944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478236 0.000000 3 F 2.558671 1.600074 0.000000 4 C 2.820152 1.802133 2.644146 0.000000 5 H 3.704660 2.412507 2.839654 1.091814 0.000000 6 H 3.089584 2.392172 3.595692 1.091783 1.783125 7 H 3.095628 2.392895 2.876404 1.092021 1.784576 8 O 2.628456 1.604281 2.503638 2.659177 2.796442 9 C 3.108116 2.670591 3.379825 4.059917 4.265321 10 H 2.569837 2.698429 3.570146 4.261494 4.716800 11 C 4.291395 3.842334 4.736623 4.842604 4.930898 12 H 4.985722 4.241537 4.957850 4.997099 4.844152 13 H 4.958553 4.715183 5.526042 5.867101 5.997805 14 H 4.217126 3.900088 5.086886 4.652361 4.853189 15 C 3.966614 3.426393 3.426346 4.913334 4.942950 16 H 4.702072 3.859280 3.692261 5.067295 4.856762 17 H 3.644699 3.180758 2.787929 4.779521 4.875810 18 H 4.670362 4.371724 4.415038 5.927907 6.008822 6 7 8 9 10 6 H 0.000000 7 H 1.778863 0.000000 8 O 2.957435 3.602729 0.000000 9 C 4.255207 4.942889 1.469503 0.000000 10 H 4.384008 5.017543 2.076045 1.094673 0.000000 11 C 4.763266 5.851687 2.392618 1.520329 2.158780 12 H 4.970053 6.053809 2.648841 2.163923 3.069972 13 H 5.786754 6.843244 3.357092 2.155756 2.516118 14 H 4.332651 5.664950 2.635752 2.164314 2.483506 15 C 5.365052 5.691740 2.435400 1.523651 2.162130 16 H 5.562276 5.895877 2.687507 2.164470 3.071059 17 H 5.397768 5.385122 2.704554 2.172069 2.494051 18 H 6.307631 6.702564 3.389814 2.159678 2.519376 11 12 13 14 15 11 C 0.000000 12 H 1.094528 0.000000 13 H 1.094440 1.775386 0.000000 14 H 1.093116 1.776071 1.774461 0.000000 15 C 2.548122 2.801957 2.810127 3.491733 0.000000 16 H 2.798745 2.607491 3.161592 3.794695 1.094318 17 H 3.494179 3.798529 3.809408 4.319215 1.093079 18 H 2.813311 3.168475 2.632344 3.810076 1.094839 16 17 18 16 H 0.000000 17 H 1.774679 0.000000 18 H 1.776311 1.772086 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156227 0.051214 1.642683 2 15 0 -1.051123 -0.005615 0.169284 3 9 0 -1.325908 1.413757 -0.516363 4 6 0 -2.191550 -1.075859 -0.726087 5 1 0 -1.998359 -1.028511 -1.799629 6 1 0 -2.063719 -2.102698 -0.377874 7 1 0 -3.215498 -0.754906 -0.523531 8 8 0 0.371219 -0.425407 -0.442628 9 6 0 1.617789 -0.061909 0.245393 10 1 0 1.392056 -0.002284 1.314877 11 6 0 2.598258 -1.192520 -0.022562 12 1 0 2.787100 -1.293179 -1.095968 13 1 0 3.550001 -0.989116 0.478047 14 1 0 2.206781 -2.141792 0.352312 15 6 0 2.089434 1.291941 -0.270510 16 1 0 2.267389 1.249393 -1.349423 17 1 0 1.347209 2.069633 -0.072724 18 1 0 3.023517 1.577506 0.224074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7731549 1.1377276 1.0338652 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.3336739218 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005583 -0.000117 -0.000586 Ang= 0.64 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=118699264. 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) = -750.200430338 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0066 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 8 0.000120898 -0.000060084 0.000009945 2 15 -0.000047911 -0.000080331 0.000028854 3 9 0.000084791 0.000033752 0.000057900 4 6 -0.000040562 0.000029769 -0.000063804 5 1 0.000030241 -0.000013490 0.000008044 6 1 0.000024980 0.000000393 0.000050476 7 1 -0.000032459 -0.000014414 0.000007740 8 8 -0.000154461 0.000104670 -0.000286475 9 6 0.000047008 0.000035185 0.000404158 10 1 -0.000040845 -0.000061800 -0.000095931 11 6 -0.000037824 -0.000040218 -0.000095312 12 1 0.000027696 -0.000006468 0.000014308 13 1 -0.000027492 -0.000007358 0.000050132 14 1 -0.000001885 0.000034188 -0.000006280 15 6 0.000200002 -0.000094827 -0.000166663 16 1 -0.000019572 0.000054899 0.000026684 17 1 -0.000084224 0.000063018 0.000018149 18 1 -0.000048381 0.000023115 0.000038074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404158 RMS 0.000092745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179773 RMS 0.000050175 Search for a local minimum. Step number 18 out of a maximum of 91 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 11 12 13 14 15 16 17 18 DE= -3.00D-06 DEPred=-2.07D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.5754D+00 1.0859D-01 Trust test= 1.45D+00 RLast= 3.62D-02 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00266 0.00322 0.00424 0.00922 Eigenvalues --- 0.04082 0.05163 0.05339 0.05510 0.05585 Eigenvalues --- 0.05638 0.06063 0.06237 0.07448 0.08794 Eigenvalues --- 0.10887 0.14664 0.15797 0.16004 0.16052 Eigenvalues --- 0.16059 0.16116 0.16134 0.16256 0.16416 Eigenvalues --- 0.17214 0.18383 0.20557 0.20991 0.22729 Eigenvalues --- 0.24714 0.27002 0.29143 0.30487 0.36298 Eigenvalues --- 0.37115 0.37203 0.37230 0.37246 0.37250 Eigenvalues --- 0.37255 0.37329 0.37369 0.37603 0.40289 Eigenvalues --- 0.42096 0.47119 0.75447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.27103030D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57661 -0.43625 -0.67572 0.51193 0.02344 Iteration 1 RMS(Cart)= 0.00649769 RMS(Int)= 0.00001711 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79346 0.00012 0.00020 -0.00003 0.00017 2.79363 R2 3.02370 0.00009 0.00013 0.00011 0.00023 3.02393 R3 3.40554 0.00002 0.00011 -0.00004 0.00006 3.40560 R4 3.03165 0.00018 0.00022 0.00032 0.00055 3.03220 R5 2.06323 -0.00003 -0.00010 0.00002 -0.00008 2.06314 R6 2.06317 -0.00004 -0.00015 0.00003 -0.00012 2.06305 R7 2.06362 0.00001 -0.00001 0.00002 0.00001 2.06363 R8 2.77696 -0.00014 -0.00003 -0.00034 -0.00037 2.77659 R9 2.06863 0.00004 0.00008 0.00001 0.00009 2.06872 R10 2.87301 0.00005 0.00010 0.00020 0.00030 2.87331 R11 2.87928 0.00005 0.00001 0.00003 0.00005 2.87933 R12 2.06836 -0.00002 -0.00007 0.00001 -0.00006 2.06830 R13 2.06819 -0.00006 -0.00018 0.00000 -0.00018 2.06801 R14 2.06569 -0.00003 -0.00014 0.00004 -0.00010 2.06559 R15 2.06796 0.00006 -0.00005 0.00023 0.00018 2.06814 R16 2.06562 -0.00004 -0.00013 0.00001 -0.00013 2.06549 R17 2.06895 -0.00005 0.00003 -0.00019 -0.00017 2.06878 A1 1.96145 -0.00007 -0.00064 0.00015 -0.00049 1.96097 A2 2.06355 0.00005 0.00000 0.00028 0.00029 2.06383 A3 2.04123 0.00004 0.00027 -0.00015 0.00012 2.04135 A4 1.77750 0.00004 0.00005 0.00007 0.00012 1.77762 A5 1.79357 0.00001 0.00050 -0.00029 0.00021 1.79377 A6 1.78866 -0.00006 -0.00011 -0.00012 -0.00023 1.78843 A7 1.92922 -0.00002 0.00005 -0.00018 -0.00013 1.92909 A8 1.90286 0.00002 0.00004 0.00016 0.00021 1.90307 A9 1.90358 0.00005 0.00007 0.00013 0.00020 1.90377 A10 1.91099 0.00001 0.00010 0.00009 0.00019 1.91118 A11 1.91299 -0.00002 -0.00008 -0.00005 -0.00013 1.91286 A12 1.90398 -0.00004 -0.00019 -0.00015 -0.00033 1.90365 A13 2.10456 -0.00018 -0.00054 -0.00032 -0.00085 2.10371 A14 1.87127 -0.00001 -0.00007 -0.00004 -0.00011 1.87116 A15 1.85521 -0.00005 -0.00086 0.00019 -0.00067 1.85454 A16 1.90059 0.00010 0.00154 -0.00009 0.00145 1.90204 A17 1.92377 -0.00002 0.00008 -0.00042 -0.00034 1.92343 A18 1.92436 0.00005 0.00018 0.00022 0.00039 1.92475 A19 1.98393 -0.00006 -0.00084 0.00013 -0.00070 1.98322 A20 1.93104 -0.00004 -0.00042 0.00005 -0.00037 1.93067 A21 1.91983 -0.00001 0.00021 -0.00018 0.00003 1.91986 A22 1.93307 0.00004 0.00017 0.00011 0.00028 1.93335 A23 1.89193 0.00001 -0.00008 0.00003 -0.00005 1.89187 A24 1.89468 0.00000 0.00003 -0.00003 0.00000 1.89468 A25 1.89227 -0.00001 0.00010 0.00001 0.00012 1.89239 A26 1.92796 0.00000 0.00005 -0.00019 -0.00014 1.92782 A27 1.93984 0.00003 0.00074 0.00003 0.00077 1.94061 A28 1.92080 0.00003 -0.00005 0.00008 0.00003 1.92083 A29 1.89281 -0.00005 -0.00062 -0.00009 -0.00070 1.89211 A30 1.89313 -0.00003 -0.00018 -0.00009 -0.00027 1.89286 A31 1.88810 0.00001 0.00002 0.00026 0.00029 1.88839 D1 -3.13307 -0.00002 0.00088 0.00013 0.00101 -3.13205 D2 -1.03164 -0.00001 0.00107 0.00023 0.00130 -1.03034 D3 1.04577 -0.00002 0.00091 0.00023 0.00113 1.04690 D4 0.99192 0.00001 0.00166 -0.00029 0.00137 0.99329 D5 3.09334 0.00002 0.00185 -0.00019 0.00165 3.09500 D6 -1.11243 0.00001 0.00169 -0.00020 0.00149 -1.11095 D7 -0.86020 0.00000 0.00115 0.00003 0.00118 -0.85902 D8 1.24123 0.00001 0.00134 0.00013 0.00146 1.24269 D9 -2.96455 0.00001 0.00117 0.00012 0.00130 -2.96325 D10 -0.56898 0.00003 -0.00008 0.00016 0.00009 -0.56889 D11 1.58804 -0.00002 -0.00035 0.00004 -0.00030 1.58773 D12 -2.85545 0.00000 -0.00018 0.00000 -0.00018 -2.85563 D13 0.50341 0.00008 0.01016 0.00114 0.01130 0.51471 D14 2.56081 0.00002 0.00978 0.00073 0.01051 2.57133 D15 -1.57855 -0.00003 0.00914 0.00095 0.01009 -1.56846 D16 1.06592 0.00004 0.00136 0.00015 0.00151 1.06742 D17 -3.12746 0.00003 0.00112 0.00010 0.00122 -3.12624 D18 -1.03593 0.00004 0.00149 0.00008 0.00157 -1.03437 D19 3.08822 -0.00001 0.00084 0.00000 0.00084 3.08906 D20 -1.10516 -0.00002 0.00061 -0.00005 0.00056 -1.10460 D21 0.98636 -0.00001 0.00098 -0.00007 0.00090 0.98727 D22 -1.02450 -0.00001 0.00052 0.00005 0.00057 -1.02393 D23 1.06531 -0.00003 0.00028 0.00001 0.00029 1.06560 D24 -3.12635 -0.00001 0.00065 -0.00002 0.00063 -3.12572 D25 -1.04289 0.00003 -0.00104 -0.00049 -0.00152 -1.04441 D26 1.05904 -0.00001 -0.00130 -0.00070 -0.00199 1.05705 D27 -3.13286 0.00005 -0.00082 -0.00030 -0.00112 -3.13398 D28 -3.09144 -0.00003 -0.00197 -0.00052 -0.00248 -3.09393 D29 -0.98951 -0.00008 -0.00223 -0.00073 -0.00295 -0.99247 D30 1.10177 -0.00002 -0.00175 -0.00033 -0.00208 1.09969 D31 1.02159 0.00000 -0.00159 -0.00022 -0.00182 1.01978 D32 3.12352 -0.00004 -0.00185 -0.00044 -0.00229 3.12123 D33 -1.06838 0.00002 -0.00138 -0.00004 -0.00142 -1.06979 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.019916 0.001800 NO RMS Displacement 0.006497 0.001200 NO Predicted change in Energy=-7.888262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798008 -3.041983 -1.543107 2 15 0 -1.716268 -1.954163 -1.144486 3 9 0 -1.044077 -0.940774 -0.104374 4 6 0 -3.244086 -2.395367 -0.296597 5 1 0 -3.828443 -1.501280 -0.070556 6 1 0 -3.827530 -3.059890 -0.936798 7 1 0 -2.999634 -2.917373 0.630915 8 8 0 -2.234852 -0.977295 -2.307004 9 6 0 -1.375007 -0.662030 -3.455978 10 1 0 -0.721357 -1.525138 -3.617839 11 6 0 -2.304395 -0.476848 -4.645024 12 1 0 -2.997107 0.351721 -4.467417 13 1 0 -1.721916 -0.253359 -5.544114 14 1 0 -2.886457 -1.383958 -4.827076 15 6 0 -0.546255 0.574352 -3.130215 16 1 0 -1.198581 1.427675 -2.920334 17 1 0 0.090993 0.404408 -2.258601 18 1 0 0.096328 0.829896 -3.978898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478328 0.000000 3 F 2.558434 1.600197 0.000000 4 C 2.820496 1.802167 2.644396 0.000000 5 H 3.704822 2.412408 2.840423 1.091769 0.000000 6 H 3.089650 2.392320 3.595997 1.091721 1.783155 7 H 3.096620 2.393084 2.876073 1.092028 1.784463 8 O 2.628877 1.604571 2.504167 2.659176 2.795674 9 C 3.107439 2.670030 3.379417 4.059508 4.264360 10 H 2.571227 2.700256 3.576320 4.260529 4.715694 11 C 4.297791 3.844752 4.735095 4.844849 4.929294 12 H 4.990477 4.242584 4.951870 5.000324 4.843255 13 H 4.963676 4.716936 5.524741 5.868700 5.996215 14 H 4.230262 3.905885 5.088682 4.655759 4.850318 15 C 3.957293 3.421321 3.420402 4.911916 4.943938 16 H 4.694152 3.854668 3.682805 5.067913 4.859648 17 H 3.630408 3.173374 2.781832 4.776081 4.876593 18 H 4.660941 4.366965 4.409959 5.926216 6.009439 6 7 8 9 10 6 H 0.000000 7 H 1.778608 0.000000 8 O 2.958258 3.602799 0.000000 9 C 4.255686 4.942537 1.469308 0.000000 10 H 4.380840 5.018045 2.075834 1.094720 0.000000 11 C 4.768961 5.854490 2.391991 1.520488 2.158709 12 H 4.979354 6.056399 2.648529 2.163772 3.069759 13 H 5.791164 6.845474 3.356496 2.155845 2.515764 14 H 4.339197 5.670435 2.634526 2.164617 2.483916 15 C 5.365218 5.688349 2.436523 1.523677 2.162474 16 H 5.566330 5.893607 2.689594 2.164465 3.071378 17 H 5.394751 5.379173 2.705735 2.172592 2.496114 18 H 6.307256 6.699059 3.390512 2.159657 2.518960 11 12 13 14 15 11 C 0.000000 12 H 1.094497 0.000000 13 H 1.094345 1.775250 0.000000 14 H 1.093063 1.776001 1.774416 0.000000 15 C 2.547690 2.800777 2.809660 3.491541 0.000000 16 H 2.797247 2.604964 3.159743 3.793398 1.094414 17 H 3.494211 3.797105 3.809710 4.319782 1.093013 18 H 2.813321 3.168067 2.632366 3.810192 1.094751 16 17 18 16 H 0.000000 17 H 1.774252 0.000000 18 H 1.776145 1.772143 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156176 0.067310 1.641877 2 15 0 -1.050853 -0.004552 0.169058 3 9 0 -1.323973 1.408564 -0.530326 4 6 0 -2.192194 -1.082319 -0.716134 5 1 0 -1.997746 -1.046558 -1.789852 6 1 0 -2.066809 -2.105595 -0.356914 7 1 0 -3.215882 -0.757616 -0.518254 8 8 0 0.371307 -0.432213 -0.438572 9 6 0 1.617412 -0.062800 0.246719 10 1 0 1.393410 -0.003732 1.316648 11 6 0 2.601501 -1.190223 -0.022301 12 1 0 2.789362 -1.289873 -1.095940 13 1 0 3.553072 -0.983568 0.477094 14 1 0 2.213821 -2.140931 0.352726 15 6 0 2.084566 1.292081 -0.270635 16 1 0 2.263003 1.248724 -1.349533 17 1 0 1.339935 2.067875 -0.074815 18 1 0 3.017634 1.581268 0.223565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739599 1.1381464 1.0341788 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.3677844643 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003065 -0.000040 -0.000271 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=118699264. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -750.200431329 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0066 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 8 0.000002795 0.000007931 0.000004405 2 15 0.000034272 -0.000069271 0.000015155 3 9 -0.000000234 0.000010738 0.000004279 4 6 0.000001838 0.000009333 -0.000011674 5 1 0.000007228 0.000008433 0.000003961 6 1 0.000002918 0.000001511 0.000000939 7 1 -0.000006172 -0.000004144 0.000007160 8 8 -0.000024521 0.000058107 -0.000084092 9 6 -0.000025316 -0.000029586 0.000136433 10 1 0.000000445 -0.000007891 -0.000037048 11 6 -0.000006893 0.000002251 -0.000017675 12 1 -0.000003267 0.000002169 0.000000678 13 1 0.000004734 -0.000000786 0.000002048 14 1 -0.000002160 -0.000002274 0.000001790 15 6 0.000057123 -0.000006193 -0.000044449 16 1 -0.000012453 0.000014259 0.000005001 17 1 -0.000020093 0.000000120 0.000005636 18 1 -0.000010244 0.000005293 0.000007454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136433 RMS 0.000029259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062310 RMS 0.000013370 Search for a local minimum. Step number 19 out of a maximum of 91 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 11 12 13 14 15 16 17 18 19 DE= -9.91D-07 DEPred=-7.89D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.02D-02 DXMaxT set to 2.72D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00273 0.00320 0.00422 0.00917 Eigenvalues --- 0.04065 0.04993 0.05200 0.05511 0.05582 Eigenvalues --- 0.05600 0.06061 0.06236 0.07442 0.08191 Eigenvalues --- 0.10799 0.14638 0.15783 0.15988 0.16016 Eigenvalues --- 0.16061 0.16112 0.16125 0.16243 0.16480 Eigenvalues --- 0.17024 0.17864 0.19656 0.20930 0.22860 Eigenvalues --- 0.24675 0.25529 0.28801 0.30384 0.36352 Eigenvalues --- 0.36890 0.37143 0.37229 0.37234 0.37255 Eigenvalues --- 0.37257 0.37336 0.37348 0.37727 0.37969 Eigenvalues --- 0.42099 0.46532 0.74913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.26177043D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33467 -0.42244 -0.05597 0.31974 -0.17600 Iteration 1 RMS(Cart)= 0.00052128 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79363 -0.00001 0.00003 -0.00004 -0.00001 2.79362 R2 3.02393 0.00001 0.00008 -0.00003 0.00005 3.02399 R3 3.40560 -0.00001 -0.00004 -0.00001 -0.00004 3.40556 R4 3.03220 0.00005 0.00017 0.00002 0.00019 3.03239 R5 2.06314 0.00000 0.00000 0.00000 0.00000 2.06315 R6 2.06305 0.00000 -0.00001 0.00000 -0.00001 2.06305 R7 2.06363 0.00001 0.00001 0.00001 0.00002 2.06366 R8 2.77659 -0.00006 -0.00013 -0.00009 -0.00023 2.77636 R9 2.06872 0.00001 0.00003 0.00001 0.00004 2.06876 R10 2.87331 0.00001 0.00011 -0.00001 0.00010 2.87340 R11 2.87933 0.00001 -0.00004 0.00007 0.00004 2.87937 R12 2.06830 0.00000 0.00001 0.00000 0.00001 2.06831 R13 2.06801 0.00000 -0.00003 0.00003 0.00000 2.06801 R14 2.06559 0.00000 -0.00001 0.00001 0.00000 2.06559 R15 2.06814 0.00002 0.00011 -0.00003 0.00008 2.06822 R16 2.06549 -0.00001 -0.00002 -0.00001 -0.00002 2.06547 R17 2.06878 -0.00001 -0.00008 0.00003 -0.00005 2.06873 A1 1.96097 0.00000 -0.00005 0.00002 -0.00003 1.96094 A2 2.06383 0.00002 0.00012 0.00007 0.00018 2.06401 A3 2.04135 0.00001 0.00005 0.00002 0.00008 2.04142 A4 1.77762 0.00000 0.00003 -0.00006 -0.00003 1.77759 A5 1.79377 0.00000 -0.00001 -0.00003 -0.00005 1.79373 A6 1.78843 -0.00003 -0.00017 -0.00003 -0.00020 1.78824 A7 1.92909 -0.00001 -0.00005 -0.00009 -0.00014 1.92895 A8 1.90307 0.00000 0.00006 -0.00004 0.00002 1.90308 A9 1.90377 0.00001 0.00006 0.00008 0.00013 1.90391 A10 1.91118 0.00001 0.00006 0.00000 0.00006 1.91124 A11 1.91286 0.00000 -0.00003 0.00000 -0.00003 1.91283 A12 1.90365 0.00000 -0.00009 0.00005 -0.00003 1.90361 A13 2.10371 -0.00004 -0.00018 -0.00006 -0.00023 2.10348 A14 1.87116 0.00001 0.00011 0.00011 0.00022 1.87138 A15 1.85454 0.00000 0.00001 0.00003 0.00004 1.85458 A16 1.90204 0.00001 0.00011 0.00006 0.00017 1.90221 A17 1.92343 -0.00001 -0.00021 -0.00010 -0.00031 1.92311 A18 1.92475 0.00001 0.00013 -0.00006 0.00007 1.92482 A19 1.98322 -0.00001 -0.00013 -0.00002 -0.00016 1.98307 A20 1.93067 0.00000 -0.00001 0.00002 0.00001 1.93068 A21 1.91986 -0.00001 -0.00006 0.00000 -0.00005 1.91981 A22 1.93335 0.00000 0.00006 -0.00007 -0.00002 1.93333 A23 1.89187 0.00000 -0.00001 0.00003 0.00002 1.89190 A24 1.89468 0.00000 0.00000 0.00001 0.00001 1.89469 A25 1.89239 0.00000 0.00002 0.00001 0.00002 1.89241 A26 1.92782 -0.00001 -0.00008 -0.00001 -0.00009 1.92774 A27 1.94061 -0.00001 0.00005 -0.00009 -0.00004 1.94057 A28 1.92083 0.00001 0.00006 0.00007 0.00013 1.92096 A29 1.89211 0.00000 -0.00015 0.00000 -0.00015 1.89196 A30 1.89286 0.00000 -0.00007 0.00003 -0.00004 1.89282 A31 1.88839 0.00001 0.00019 0.00000 0.00018 1.88857 D1 -3.13205 0.00000 -0.00011 -0.00008 -0.00019 -3.13224 D2 -1.03034 0.00000 -0.00004 -0.00016 -0.00020 -1.03054 D3 1.04690 0.00000 -0.00008 -0.00007 -0.00015 1.04675 D4 0.99329 -0.00001 -0.00015 -0.00009 -0.00024 0.99305 D5 3.09500 -0.00001 -0.00007 -0.00017 -0.00025 3.09475 D6 -1.11095 -0.00001 -0.00011 -0.00009 -0.00020 -1.11115 D7 -0.85902 0.00000 -0.00010 -0.00003 -0.00013 -0.85915 D8 1.24269 0.00000 -0.00002 -0.00011 -0.00013 1.24256 D9 -2.96325 0.00001 -0.00006 -0.00003 -0.00009 -2.96334 D10 -0.56889 0.00000 -0.00023 -0.00032 -0.00055 -0.56944 D11 1.58773 0.00000 -0.00027 -0.00031 -0.00057 1.58716 D12 -2.85563 -0.00001 -0.00029 -0.00040 -0.00068 -2.85631 D13 0.51471 0.00001 0.00015 0.00014 0.00028 0.51499 D14 2.57133 0.00000 -0.00004 0.00009 0.00005 2.57137 D15 -1.56846 -0.00001 -0.00013 0.00011 -0.00002 -1.56848 D16 1.06742 0.00000 -0.00023 0.00018 -0.00005 1.06737 D17 -3.12624 0.00000 -0.00029 0.00024 -0.00005 -3.12628 D18 -1.03437 0.00000 -0.00026 0.00020 -0.00006 -1.03443 D19 3.08906 0.00000 -0.00020 0.00027 0.00007 3.08913 D20 -1.10460 0.00000 -0.00025 0.00033 0.00007 -1.10453 D21 0.98727 0.00000 -0.00023 0.00029 0.00006 0.98733 D22 -1.02393 0.00000 -0.00029 0.00009 -0.00020 -1.02412 D23 1.06560 0.00000 -0.00035 0.00015 -0.00019 1.06541 D24 -3.12572 0.00000 -0.00032 0.00012 -0.00021 -3.12593 D25 -1.04441 0.00001 -0.00082 0.00023 -0.00059 -1.04500 D26 1.05705 0.00000 -0.00103 0.00017 -0.00086 1.05619 D27 -3.13398 0.00001 -0.00073 0.00016 -0.00057 -3.13455 D28 -3.09393 -0.00001 -0.00110 0.00010 -0.00100 -3.09493 D29 -0.99247 -0.00002 -0.00131 0.00004 -0.00127 -0.99374 D30 1.09969 -0.00001 -0.00100 0.00003 -0.00098 1.09871 D31 1.01978 0.00001 -0.00082 0.00030 -0.00052 1.01925 D32 3.12123 0.00000 -0.00103 0.00024 -0.00079 3.12044 D33 -1.06979 0.00001 -0.00073 0.00022 -0.00050 -1.07029 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-4.839892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798195 -3.042515 -1.543512 2 15 0 -1.716196 -1.954549 -1.144721 3 9 0 -1.043528 -0.941163 -0.104872 4 6 0 -3.243940 -2.395170 -0.296446 5 1 0 -3.827771 -1.500768 -0.070282 6 1 0 -3.827833 -3.059432 -0.936502 7 1 0 -2.999584 -2.917289 0.631041 8 8 0 -2.235058 -0.977567 -2.307158 9 6 0 -1.375100 -0.662094 -3.455835 10 1 0 -0.721363 -1.525102 -3.618006 11 6 0 -2.304265 -0.476880 -4.645115 12 1 0 -2.997159 0.351555 -4.467563 13 1 0 -1.721559 -0.253177 -5.544006 14 1 0 -2.886126 -1.384068 -4.827428 15 6 0 -0.546512 0.574415 -3.130041 16 1 0 -1.199053 1.427803 -2.920869 17 1 0 0.089995 0.404839 -2.257830 18 1 0 0.096595 0.829755 -3.978354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478320 0.000000 3 F 2.558429 1.600225 0.000000 4 C 2.820621 1.802144 2.644362 0.000000 5 H 3.704824 2.412278 2.840134 1.091771 0.000000 6 H 3.089896 2.392308 3.595974 1.091717 1.783191 7 H 3.096850 2.393175 2.876247 1.092040 1.784455 8 O 2.629019 1.604671 2.504223 2.659024 2.795369 9 C 3.107444 2.669838 3.378872 4.059293 4.263911 10 H 2.571375 2.700232 3.575876 4.260655 4.715581 11 C 4.297752 3.844748 4.734853 4.844972 4.929352 12 H 4.990514 4.242672 4.951856 5.000362 4.843253 13 H 4.963563 4.716821 5.524240 5.868787 5.996187 14 H 4.230131 3.905959 5.088602 4.656196 4.850850 15 C 3.957600 3.421303 3.419891 4.911600 4.943194 16 H 4.694842 3.855184 3.683209 5.067967 4.859272 17 H 3.630892 3.173019 2.780616 4.775165 4.874996 18 H 4.660856 4.366696 4.409070 5.925856 6.008745 6 7 8 9 10 6 H 0.000000 7 H 1.778593 0.000000 8 O 2.958006 3.602782 0.000000 9 C 4.255605 4.942410 1.469187 0.000000 10 H 4.381186 5.018255 2.075907 1.094740 0.000000 11 C 4.769135 5.854647 2.391970 1.520539 2.158541 12 H 4.979283 6.056494 2.648531 2.163828 3.069665 13 H 5.791421 6.845586 3.356428 2.155853 2.515485 14 H 4.339697 5.670849 2.634558 2.164651 2.483705 15 C 5.365028 5.688171 2.436589 1.523697 2.162557 16 H 5.566281 5.893878 2.689935 2.164451 3.071456 17 H 5.394114 5.378439 2.705429 2.172571 2.496608 18 H 6.307122 6.698746 3.390563 2.159751 2.518782 11 12 13 14 15 11 C 0.000000 12 H 1.094501 0.000000 13 H 1.094346 1.775270 0.000000 14 H 1.093064 1.776012 1.774433 0.000000 15 C 2.547619 2.800768 2.809425 3.491499 0.000000 16 H 2.796844 2.604564 3.159043 3.793125 1.094456 17 H 3.494143 3.796877 3.809680 4.319759 1.093000 18 H 2.813538 3.168488 2.632431 3.810323 1.094724 16 17 18 16 H 0.000000 17 H 1.774182 0.000000 18 H 1.776131 1.772230 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156326 0.066682 1.641983 2 15 0 -1.050879 -0.004672 0.169156 3 9 0 -1.323636 1.408799 -0.529718 4 6 0 -2.192147 -1.081852 -0.716797 5 1 0 -1.997456 -1.045358 -1.790449 6 1 0 -2.066852 -2.105349 -0.358187 7 1 0 -3.215904 -0.757304 -0.518957 8 8 0 0.371299 -0.432405 -0.438646 9 6 0 1.617202 -0.062774 0.246636 10 1 0 1.393409 -0.003836 1.316636 11 6 0 2.601557 -1.190072 -0.022216 12 1 0 2.789489 -1.289827 -1.095838 13 1 0 3.553047 -0.983121 0.477215 14 1 0 2.214039 -2.140802 0.352927 15 6 0 2.084435 1.292104 -0.270714 16 1 0 2.263596 1.248447 -1.349523 17 1 0 1.339377 2.067698 -0.075801 18 1 0 3.017100 1.581700 0.223949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739075 1.1381830 1.0342465 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.3708431639 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000021 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699264. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -750.200431404 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0066 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 8 -0.000003967 0.000005661 0.000000172 2 15 0.000014720 -0.000014167 0.000011965 3 9 -0.000001523 0.000000328 -0.000003585 4 6 -0.000000284 -0.000005856 0.000004528 5 1 0.000001976 0.000003687 0.000000739 6 1 -0.000002295 0.000003801 -0.000001355 7 1 -0.000000500 0.000001053 -0.000000799 8 8 0.000008931 0.000015048 -0.000029795 9 6 -0.000018030 -0.000013589 0.000023320 10 1 0.000001669 -0.000000827 -0.000003040 11 6 -0.000003594 0.000003022 -0.000002271 12 1 -0.000001543 0.000000442 -0.000000786 13 1 0.000000054 -0.000000705 0.000000446 14 1 -0.000002722 -0.000001315 -0.000000097 15 6 0.000005652 0.000010282 0.000001909 16 1 0.000000848 -0.000001756 -0.000000587 17 1 0.000000779 -0.000002459 -0.000000162 18 1 -0.000000172 -0.000002647 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029795 RMS 0.000007674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026256 RMS 0.000003868 Search for a local minimum. Step number 20 out of a maximum of 91 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 11 12 13 14 15 16 17 18 19 20 DE= -7.44D-08 DEPred=-4.84D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.89D-03 DXMaxT set to 2.72D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00267 0.00322 0.00425 0.00885 Eigenvalues --- 0.03913 0.04937 0.05217 0.05513 0.05585 Eigenvalues --- 0.05610 0.06064 0.06209 0.07469 0.08102 Eigenvalues --- 0.10834 0.14680 0.15518 0.15814 0.16003 Eigenvalues --- 0.16063 0.16112 0.16147 0.16268 0.16500 Eigenvalues --- 0.17024 0.18140 0.19681 0.20910 0.22901 Eigenvalues --- 0.23855 0.24812 0.28309 0.30333 0.34372 Eigenvalues --- 0.36723 0.37112 0.37226 0.37236 0.37241 Eigenvalues --- 0.37266 0.37271 0.37347 0.37416 0.37782 Eigenvalues --- 0.41574 0.46417 0.74918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.48529336D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19234 -0.18516 -0.03358 0.03904 -0.01264 Iteration 1 RMS(Cart)= 0.00009613 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79362 -0.00001 -0.00001 0.00000 -0.00001 2.79361 R2 3.02399 0.00000 0.00001 -0.00001 0.00000 3.02399 R3 3.40556 0.00000 -0.00001 0.00001 0.00001 3.40557 R4 3.03239 0.00001 0.00004 0.00003 0.00007 3.03245 R5 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R6 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R7 2.06366 0.00000 0.00000 -0.00001 0.00000 2.06365 R8 2.77636 -0.00003 -0.00005 -0.00005 -0.00009 2.77627 R9 2.06876 0.00000 0.00000 0.00000 0.00001 2.06877 R10 2.87340 0.00001 0.00002 0.00002 0.00003 2.87343 R11 2.87937 0.00001 0.00002 0.00002 0.00004 2.87941 R12 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 R13 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R14 2.06559 0.00000 0.00000 0.00000 0.00001 2.06560 R15 2.06822 0.00000 0.00001 -0.00001 0.00000 2.06822 R16 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R17 2.06873 0.00000 -0.00001 0.00000 -0.00001 2.06872 A1 1.96094 0.00000 0.00000 0.00002 0.00001 1.96095 A2 2.06401 0.00000 0.00004 0.00000 0.00004 2.06405 A3 2.04142 0.00000 0.00000 -0.00001 0.00000 2.04142 A4 1.77759 0.00000 0.00000 0.00001 0.00001 1.77759 A5 1.79373 0.00000 -0.00002 0.00000 -0.00001 1.79371 A6 1.78824 0.00000 -0.00003 -0.00002 -0.00004 1.78819 A7 1.92895 0.00000 -0.00003 -0.00002 -0.00005 1.92889 A8 1.90308 0.00000 0.00000 0.00000 0.00000 1.90309 A9 1.90391 0.00000 0.00003 0.00001 0.00003 1.90394 A10 1.91124 0.00000 0.00001 -0.00002 -0.00001 1.91123 A11 1.91283 0.00000 0.00000 0.00001 0.00000 1.91283 A12 1.90361 0.00000 0.00000 0.00003 0.00002 1.90363 A13 2.10348 0.00000 -0.00004 0.00002 -0.00002 2.10346 A14 1.87138 0.00000 0.00003 0.00002 0.00004 1.87143 A15 1.85458 0.00000 0.00003 -0.00001 0.00001 1.85459 A16 1.90221 0.00000 0.00000 0.00000 0.00000 1.90222 A17 1.92311 0.00000 -0.00006 0.00002 -0.00004 1.92307 A18 1.92482 0.00000 0.00002 -0.00003 -0.00001 1.92481 A19 1.98307 0.00000 0.00000 0.00000 -0.00001 1.98306 A20 1.93068 0.00000 0.00000 0.00002 0.00003 1.93071 A21 1.91981 0.00000 -0.00001 -0.00001 -0.00002 1.91979 A22 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A23 1.89190 0.00000 0.00001 0.00000 0.00001 1.89190 A24 1.89469 0.00000 0.00000 -0.00001 0.00000 1.89468 A25 1.89241 0.00000 0.00000 -0.00001 0.00000 1.89241 A26 1.92774 0.00000 -0.00002 0.00001 -0.00001 1.92773 A27 1.94057 0.00000 -0.00002 0.00000 -0.00002 1.94055 A28 1.92096 0.00000 0.00003 -0.00003 0.00000 1.92096 A29 1.89196 0.00000 -0.00002 0.00002 0.00000 1.89196 A30 1.89282 0.00000 0.00000 0.00002 0.00001 1.89283 A31 1.88857 0.00000 0.00003 -0.00001 0.00002 1.88859 D1 -3.13224 0.00000 -0.00005 -0.00009 -0.00014 -3.13238 D2 -1.03054 0.00000 -0.00005 -0.00012 -0.00018 -1.03071 D3 1.04675 0.00000 -0.00004 -0.00009 -0.00013 1.04662 D4 0.99305 0.00000 -0.00007 -0.00011 -0.00018 0.99287 D5 3.09475 0.00000 -0.00007 -0.00015 -0.00022 3.09453 D6 -1.11115 0.00000 -0.00006 -0.00011 -0.00017 -1.11131 D7 -0.85915 0.00000 -0.00004 -0.00011 -0.00015 -0.85930 D8 1.24256 0.00000 -0.00005 -0.00014 -0.00019 1.24237 D9 -2.96334 0.00000 -0.00003 -0.00011 -0.00014 -2.96348 D10 -0.56944 0.00000 -0.00013 0.00014 0.00001 -0.56944 D11 1.58716 0.00000 -0.00015 0.00016 0.00001 1.58717 D12 -2.85631 0.00000 -0.00016 0.00016 0.00000 -2.85631 D13 0.51499 0.00000 -0.00011 0.00007 -0.00004 0.51495 D14 2.57137 0.00000 -0.00015 0.00010 -0.00005 2.57132 D15 -1.56848 0.00000 -0.00014 0.00009 -0.00005 -1.56853 D16 1.06737 0.00000 0.00002 0.00000 0.00002 1.06739 D17 -3.12628 0.00000 0.00002 0.00001 0.00003 -3.12625 D18 -1.03443 0.00000 0.00002 -0.00001 0.00001 -1.03442 D19 3.08913 0.00000 0.00003 0.00002 0.00006 3.08919 D20 -1.10453 0.00000 0.00004 0.00003 0.00007 -1.10446 D21 0.98733 0.00000 0.00003 0.00002 0.00005 0.98738 D22 -1.02412 0.00000 0.00000 0.00001 0.00001 -1.02411 D23 1.06541 0.00000 0.00001 0.00001 0.00002 1.06543 D24 -3.12593 0.00000 0.00000 0.00000 0.00000 -3.12592 D25 -1.04500 0.00000 -0.00008 0.00000 -0.00008 -1.04508 D26 1.05619 0.00000 -0.00012 0.00002 -0.00010 1.05608 D27 -3.13455 0.00000 -0.00008 -0.00001 -0.00009 -3.13464 D28 -3.09493 0.00000 -0.00012 -0.00001 -0.00013 -3.09506 D29 -0.99374 0.00000 -0.00017 0.00001 -0.00015 -0.99389 D30 1.09871 0.00000 -0.00012 -0.00002 -0.00014 1.09857 D31 1.01925 0.00000 -0.00005 -0.00002 -0.00007 1.01918 D32 3.12044 0.00000 -0.00009 0.00000 -0.00009 3.12035 D33 -1.07029 0.00000 -0.00005 -0.00003 -0.00008 -1.07037 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.521719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4783 -DE/DX = 0.0 ! ! R2 R(2,3) 1.6002 -DE/DX = 0.0 ! ! R3 R(2,4) 1.8021 -DE/DX = 0.0 ! ! R4 R(2,8) 1.6047 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R7 R(4,7) 1.092 -DE/DX = 0.0 ! ! R8 R(8,9) 1.4692 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5205 -DE/DX = 0.0 ! ! R11 R(9,15) 1.5237 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0945 -DE/DX = 0.0 ! ! R16 R(15,17) 1.093 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.3535 -DE/DX = 0.0 ! ! A2 A(1,2,4) 118.2593 -DE/DX = 0.0 ! ! A3 A(1,2,8) 116.9649 -DE/DX = 0.0 ! ! A4 A(3,2,4) 101.8481 -DE/DX = 0.0 ! ! A5 A(3,2,8) 102.773 -DE/DX = 0.0 ! ! A6 A(4,2,8) 102.4583 -DE/DX = 0.0 ! ! A7 A(2,4,5) 110.5204 -DE/DX = 0.0 ! ! A8 A(2,4,6) 109.0385 -DE/DX = 0.0 ! ! A9 A(2,4,7) 109.0858 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.5058 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.5969 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0689 -DE/DX = 0.0 ! ! A13 A(2,8,9) 120.5204 -DE/DX = 0.0 ! ! A14 A(8,9,10) 107.2224 -DE/DX = 0.0 ! ! A15 A(8,9,11) 106.2597 -DE/DX = 0.0 ! ! A16 A(8,9,15) 108.9888 -DE/DX = 0.0 ! ! A17 A(10,9,11) 110.1861 -DE/DX = 0.0 ! ! A18 A(10,9,15) 110.2841 -DE/DX = 0.0 ! ! A19 A(11,9,15) 113.6214 -DE/DX = 0.0 ! ! A20 A(9,11,12) 110.62 -DE/DX = 0.0 ! ! A21 A(9,11,13) 109.9969 -DE/DX = 0.0 ! ! A22 A(9,11,14) 110.7719 -DE/DX = 0.0 ! ! A23 A(12,11,13) 108.3978 -DE/DX = 0.0 ! ! A24 A(12,11,14) 108.5575 -DE/DX = 0.0 ! ! A25 A(13,11,14) 108.4272 -DE/DX = 0.0 ! ! A26 A(9,15,16) 110.4512 -DE/DX = 0.0 ! ! A27 A(9,15,17) 111.1864 -DE/DX = 0.0 ! ! A28 A(9,15,18) 110.0631 -DE/DX = 0.0 ! ! A29 A(16,15,17) 108.4013 -DE/DX = 0.0 ! ! A30 A(16,15,18) 108.4506 -DE/DX = 0.0 ! ! A31 A(17,15,18) 108.2073 -DE/DX = 0.0 ! ! D1 D(1,2,4,5) -179.4643 -DE/DX = 0.0 ! ! D2 D(1,2,4,6) -59.0455 -DE/DX = 0.0 ! ! D3 D(1,2,4,7) 59.9744 -DE/DX = 0.0 ! ! D4 D(3,2,4,5) 56.8974 -DE/DX = 0.0 ! ! D5 D(3,2,4,6) 177.3161 -DE/DX = 0.0 ! ! D6 D(3,2,4,7) -63.664 -DE/DX = 0.0 ! ! D7 D(8,2,4,5) -49.2255 -DE/DX = 0.0 ! ! D8 D(8,2,4,6) 71.1933 -DE/DX = 0.0 ! ! D9 D(8,2,4,7) -169.7869 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -32.6267 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 90.9376 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -163.6545 -DE/DX = 0.0 ! ! D13 D(2,8,9,10) 29.5066 -DE/DX = 0.0 ! ! D14 D(2,8,9,11) 147.3288 -DE/DX = 0.0 ! ! D15 D(2,8,9,15) -89.8671 -DE/DX = 0.0 ! ! D16 D(8,9,11,12) 61.1559 -DE/DX = 0.0 ! ! D17 D(8,9,11,13) -179.1229 -DE/DX = 0.0 ! ! D18 D(8,9,11,14) -59.2685 -DE/DX = 0.0 ! ! D19 D(10,9,11,12) 176.9941 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) -63.2847 -DE/DX = 0.0 ! ! D21 D(10,9,11,14) 56.5697 -DE/DX = 0.0 ! ! D22 D(15,9,11,12) -58.678 -DE/DX = 0.0 ! ! D23 D(15,9,11,13) 61.0432 -DE/DX = 0.0 ! ! D24 D(15,9,11,14) -179.1024 -DE/DX = 0.0 ! ! D25 D(8,9,15,16) -59.8742 -DE/DX = 0.0 ! ! D26 D(8,9,15,17) 60.515 -DE/DX = 0.0 ! ! D27 D(8,9,15,18) -179.5964 -DE/DX = 0.0 ! ! D28 D(10,9,15,16) -177.3262 -DE/DX = 0.0 ! ! D29 D(10,9,15,17) -56.937 -DE/DX = 0.0 ! ! D30 D(10,9,15,18) 62.9516 -DE/DX = 0.0 ! ! D31 D(11,9,15,16) 58.3988 -DE/DX = 0.0 ! ! D32 D(11,9,15,17) 178.788 -DE/DX = 0.0 ! ! D33 D(11,9,15,18) -61.3234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798195 -3.042515 -1.543512 2 15 0 -1.716196 -1.954549 -1.144721 3 9 0 -1.043528 -0.941163 -0.104872 4 6 0 -3.243940 -2.395170 -0.296446 5 1 0 -3.827771 -1.500768 -0.070282 6 1 0 -3.827833 -3.059432 -0.936502 7 1 0 -2.999584 -2.917289 0.631041 8 8 0 -2.235058 -0.977567 -2.307158 9 6 0 -1.375100 -0.662094 -3.455835 10 1 0 -0.721363 -1.525102 -3.618006 11 6 0 -2.304265 -0.476880 -4.645115 12 1 0 -2.997159 0.351555 -4.467563 13 1 0 -1.721559 -0.253177 -5.544006 14 1 0 -2.886126 -1.384068 -4.827428 15 6 0 -0.546512 0.574415 -3.130041 16 1 0 -1.199053 1.427803 -2.920869 17 1 0 0.089995 0.404839 -2.257830 18 1 0 0.096595 0.829755 -3.978354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478320 0.000000 3 F 2.558429 1.600225 0.000000 4 C 2.820621 1.802144 2.644362 0.000000 5 H 3.704824 2.412278 2.840134 1.091771 0.000000 6 H 3.089896 2.392308 3.595974 1.091717 1.783191 7 H 3.096850 2.393175 2.876247 1.092040 1.784455 8 O 2.629019 1.604671 2.504223 2.659024 2.795369 9 C 3.107444 2.669838 3.378872 4.059293 4.263911 10 H 2.571375 2.700232 3.575876 4.260655 4.715581 11 C 4.297752 3.844748 4.734853 4.844972 4.929352 12 H 4.990514 4.242672 4.951856 5.000362 4.843253 13 H 4.963563 4.716821 5.524240 5.868787 5.996187 14 H 4.230131 3.905959 5.088602 4.656196 4.850850 15 C 3.957600 3.421303 3.419891 4.911600 4.943194 16 H 4.694842 3.855184 3.683209 5.067967 4.859272 17 H 3.630892 3.173019 2.780616 4.775165 4.874996 18 H 4.660856 4.366696 4.409070 5.925856 6.008745 6 7 8 9 10 6 H 0.000000 7 H 1.778593 0.000000 8 O 2.958006 3.602782 0.000000 9 C 4.255605 4.942410 1.469187 0.000000 10 H 4.381186 5.018255 2.075907 1.094740 0.000000 11 C 4.769135 5.854647 2.391970 1.520539 2.158541 12 H 4.979283 6.056494 2.648531 2.163828 3.069665 13 H 5.791421 6.845586 3.356428 2.155853 2.515485 14 H 4.339697 5.670849 2.634558 2.164651 2.483705 15 C 5.365028 5.688171 2.436589 1.523697 2.162557 16 H 5.566281 5.893878 2.689935 2.164451 3.071456 17 H 5.394114 5.378439 2.705429 2.172571 2.496608 18 H 6.307122 6.698746 3.390563 2.159751 2.518782 11 12 13 14 15 11 C 0.000000 12 H 1.094501 0.000000 13 H 1.094346 1.775270 0.000000 14 H 1.093064 1.776012 1.774433 0.000000 15 C 2.547619 2.800768 2.809425 3.491499 0.000000 16 H 2.796844 2.604564 3.159043 3.793125 1.094456 17 H 3.494143 3.796877 3.809680 4.319759 1.093000 18 H 2.813538 3.168488 2.632431 3.810323 1.094724 16 17 18 16 H 0.000000 17 H 1.774182 0.000000 18 H 1.776131 1.772230 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156326 0.066682 1.641983 2 15 0 -1.050879 -0.004672 0.169156 3 9 0 -1.323636 1.408799 -0.529718 4 6 0 -2.192147 -1.081852 -0.716797 5 1 0 -1.997456 -1.045358 -1.790449 6 1 0 -2.066852 -2.105349 -0.358187 7 1 0 -3.215904 -0.757304 -0.518957 8 8 0 0.371299 -0.432405 -0.438646 9 6 0 1.617202 -0.062774 0.246636 10 1 0 1.393409 -0.003836 1.316636 11 6 0 2.601557 -1.190072 -0.022216 12 1 0 2.789489 -1.289827 -1.095838 13 1 0 3.553047 -0.983121 0.477215 14 1 0 2.214039 -2.140802 0.352927 15 6 0 2.084435 1.292104 -0.270714 16 1 0 2.263596 1.248447 -1.349523 17 1 0 1.339377 2.067698 -0.075801 18 1 0 3.017100 1.581700 0.223949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739075 1.1381830 1.0342465 ********************************************************************** 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) (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) (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 -- -77.22912 -24.71077 -19.18156 -19.11182 -10.25881 Alpha occ. eigenvalues -- -10.20891 -10.18775 -10.18587 -6.67751 -4.84266 Alpha occ. eigenvalues -- -4.84054 -4.83798 -1.21225 -1.05558 -0.96611 Alpha occ. eigenvalues -- -0.79749 -0.74694 -0.70154 -0.62715 -0.57451 Alpha occ. eigenvalues -- -0.53242 -0.48515 -0.47085 -0.45733 -0.44561 Alpha occ. eigenvalues -- -0.44035 -0.42713 -0.41863 -0.40486 -0.39832 Alpha occ. eigenvalues -- -0.38943 -0.37189 -0.36186 -0.33510 -0.32252 Alpha occ. eigenvalues -- -0.29445 -0.29311 Alpha virt. eigenvalues -- 0.06422 0.07964 0.09257 0.09750 0.11776 Alpha virt. eigenvalues -- 0.13500 0.13655 0.14770 0.15508 0.15856 Alpha virt. eigenvalues -- 0.17114 0.18250 0.18762 0.18912 0.20335 Alpha virt. eigenvalues -- 0.22885 0.25434 0.32891 0.35522 0.38721 Alpha virt. eigenvalues -- 0.41613 0.48599 0.49630 0.52444 0.52731 Alpha virt. eigenvalues -- 0.56676 0.58158 0.58353 0.61061 0.64649 Alpha virt. eigenvalues -- 0.69393 0.69901 0.72085 0.73653 0.76356 Alpha virt. eigenvalues -- 0.82504 0.83622 0.84952 0.85287 0.86418 Alpha virt. eigenvalues -- 0.87397 0.87493 0.88281 0.89565 0.91359 Alpha virt. eigenvalues -- 0.92635 0.94763 0.96605 0.99721 1.03018 Alpha virt. eigenvalues -- 1.06564 1.09724 1.12329 1.15668 1.21314 Alpha virt. eigenvalues -- 1.21875 1.26776 1.29092 1.32383 1.34577 Alpha virt. eigenvalues -- 1.37468 1.43780 1.46424 1.49915 1.51732 Alpha virt. eigenvalues -- 1.55485 1.58870 1.62165 1.66169 1.72558 Alpha virt. eigenvalues -- 1.77634 1.81641 1.82023 1.82500 1.83952 Alpha virt. eigenvalues -- 1.85031 1.86645 1.87197 1.90303 1.95168 Alpha virt. eigenvalues -- 1.99852 2.00992 2.02145 2.03163 2.03479 Alpha virt. eigenvalues -- 2.04350 2.05595 2.06589 2.06741 2.09045 Alpha virt. eigenvalues -- 2.09591 2.10516 2.11706 2.16480 2.21673 Alpha virt. eigenvalues -- 2.23941 2.27142 2.31891 2.34310 2.34815 Alpha virt. eigenvalues -- 2.37727 2.38200 2.46171 2.55419 2.61967 Alpha virt. eigenvalues -- 2.63218 2.68887 2.70033 2.71882 2.73771 Alpha virt. eigenvalues -- 2.79463 2.79904 2.80598 2.82921 2.87500 Alpha virt. eigenvalues -- 2.87849 2.89540 2.90357 3.00649 3.16110 Alpha virt. eigenvalues -- 3.17643 3.21892 3.31998 3.39744 3.40513 Alpha virt. eigenvalues -- 3.41380 3.45966 3.46893 3.51080 3.52394 Alpha virt. eigenvalues -- 3.83226 3.92563 4.32983 4.41367 4.49715 Alpha virt. eigenvalues -- 4.56171 4.64245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.22912 -24.71077 -19.18156 -19.11182 -10.25881 1 1 O 1S 0.00001 -0.00001 -0.00003 0.99277 0.00005 2 2S -0.00006 -0.00005 -0.00001 0.02576 0.00020 3 2PX -0.00001 0.00001 -0.00001 0.00007 0.00003 4 2PY 0.00001 -0.00002 0.00003 -0.00005 0.00002 5 2PZ 0.00020 -0.00003 -0.00001 -0.00093 0.00002 6 3S 0.00053 0.00039 0.00010 0.01198 -0.00106 7 3PX 0.00002 -0.00002 0.00014 0.00009 -0.00027 8 3PY -0.00001 0.00015 -0.00016 0.00002 -0.00009 9 3PZ -0.00044 -0.00022 -0.00022 -0.00036 0.00005 10 4XX 0.00006 0.00001 -0.00002 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-0.000006 0.000004 -0.000001 13 H 0.000003 0.000172 0.000000 0.000002 0.000000 0.000000 14 H -0.000012 0.000822 0.000000 -0.000025 -0.000002 0.000010 15 C -0.000586 -0.002957 0.000372 -0.000231 0.000006 0.000000 16 H 0.000005 0.000023 -0.000050 -0.000013 0.000001 0.000000 17 H -0.000208 0.003729 0.002910 -0.000003 0.000002 -0.000001 18 H -0.000007 -0.000008 0.000023 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 O -0.001068 -0.027083 -0.006077 0.013465 0.000035 -0.000001 2 P -0.021021 0.276759 -0.009737 -0.005554 -0.001214 -0.000116 3 F -0.000836 -0.022377 -0.002765 -0.000354 -0.000017 -0.000001 4 C 0.380193 -0.040405 0.001608 0.000006 -0.000092 -0.000006 5 H -0.022956 0.000355 -0.000074 -0.000007 -0.000004 0.000004 6 H -0.020693 0.000007 -0.000013 -0.000002 0.000007 -0.000001 7 H 0.523262 0.001155 -0.000034 0.000003 0.000000 0.000000 8 O 0.001155 8.296099 0.191132 -0.038720 -0.049182 -0.000426 9 C -0.000034 0.191132 4.709215 0.388018 0.383663 -0.029838 10 H 0.000003 -0.038720 0.388018 0.605939 -0.044651 0.005278 11 C 0.000000 -0.049182 0.383663 -0.044651 4.962105 0.379362 12 H 0.000000 -0.000426 -0.029838 0.005278 0.379362 0.589884 13 H 0.000000 0.003215 -0.027830 -0.000728 0.368688 -0.028502 14 H 0.000000 0.000626 -0.025878 -0.004738 0.378089 -0.030289 15 C 0.000003 -0.046509 0.372027 -0.052527 -0.057133 -0.007584 16 H 0.000000 0.000102 -0.030136 0.005505 -0.007496 0.005327 17 H 0.000001 -0.001578 -0.026456 -0.004878 0.004651 -0.000046 18 H 0.000000 0.003309 -0.028020 -0.000615 -0.001273 0.000062 13 14 15 16 17 18 1 O 0.000003 -0.000012 -0.000586 0.000005 -0.000208 -0.000007 2 P 0.000172 0.000822 -0.002957 0.000023 0.003729 -0.000008 3 F 0.000000 0.000000 0.000372 -0.000050 0.002910 0.000023 4 C 0.000002 -0.000025 -0.000231 -0.000013 -0.000003 0.000001 5 H 0.000000 -0.000002 0.000006 0.000001 0.000002 0.000000 6 H 0.000000 0.000010 0.000000 0.000000 -0.000001 0.000000 7 H 0.000000 0.000000 0.000003 0.000000 0.000001 0.000000 8 O 0.003215 0.000626 -0.046509 0.000102 -0.001578 0.003309 9 C -0.027830 -0.025878 0.372027 -0.030136 -0.026456 -0.028020 10 H -0.000728 -0.004738 -0.052527 0.005505 -0.004878 -0.000615 11 C 0.368688 0.378089 -0.057133 -0.007496 0.004651 -0.001273 12 H -0.028502 -0.030289 -0.007584 0.005327 -0.000046 0.000062 13 H 0.600727 -0.026961 -0.001005 0.000075 -0.000022 0.001305 14 H -0.026961 0.583144 0.005006 -0.000045 -0.000197 -0.000063 15 C -0.001005 0.005006 4.983292 0.377887 0.380919 0.366182 16 H 0.000075 -0.000045 0.377887 0.590106 -0.029766 -0.028415 17 H -0.000022 -0.000197 0.380919 -0.029766 0.567265 -0.025778 18 H 0.001305 -0.000063 0.366182 -0.028415 -0.025778 0.603366 Mulliken charges: 1 1 O -0.540926 2 P 1.119521 3 F -0.324489 4 C -0.535573 5 H 0.159085 6 H 0.159270 7 H 0.161991 8 O -0.546477 9 C 0.141195 10 H 0.134559 11 C -0.315538 12 H 0.116894 13 H 0.110861 14 H 0.120514 15 C -0.317164 16 H 0.116890 17 H 0.129457 18 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.540926 2 P 1.119521 3 F -0.324489 4 C -0.055226 8 O -0.546477 9 C 0.275754 11 C 0.032731 15 C 0.039112 Electronic spatial extent (au): = 1272.0787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2520 Y= -1.4060 Z= -2.2638 Tot= 2.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6747 YY= -54.0288 ZZ= -60.0971 XY= 3.6140 XZ= 5.2508 YZ= 0.4233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2588 YY= -0.0953 ZZ= -6.1636 XY= 3.6140 XZ= 5.2508 YZ= 0.4233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1874 YYY= 3.6081 ZZZ= -13.6875 XYY= -4.5138 XXY= -2.8406 XXZ= -5.0000 XZZ= 2.8044 YZZ= 1.6457 YYZ= 1.2325 XYZ= -1.6168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.3617 YYYY= -333.0644 ZZZZ= -227.2454 XXXY= -2.9445 XXXZ= 15.2995 YYYX= -6.1725 YYYZ= -4.8917 ZZZX= 14.3342 ZZZY= -3.3501 XXYY= -232.1493 XXZZ= -217.8373 YYZZ= -94.3684 XXYZ= 1.9086 YYXZ= 0.1334 ZZXY= -2.8477 N-N= 5.253708431639D+02 E-N=-2.820525732324D+03 KE= 7.452491312264D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.229122 106.045872 2 O -24.710770 37.079357 3 O -19.181558 29.024132 4 O -19.111817 29.029111 5 O -10.258806 15.891084 6 O -10.208908 15.880973 7 O -10.187749 15.882454 8 O -10.185872 15.882394 9 O -6.677508 15.696221 10 O -4.842658 14.711675 11 O -4.840541 14.709011 12 O -4.837979 14.711655 13 O -1.212248 3.688879 14 O -1.055582 2.620463 15 O -0.966109 2.858412 16 O -0.797490 1.565456 17 O -0.746945 1.499238 18 O -0.701537 1.358830 19 O -0.627154 1.922121 20 O -0.574515 2.172239 21 O -0.532420 1.998661 22 O -0.485155 1.951993 23 O -0.470853 1.778809 24 O -0.457334 1.640007 25 O -0.445606 1.710204 26 O -0.440352 1.637385 27 O -0.427133 1.590395 28 O -0.418634 1.673395 29 O -0.404856 1.923916 30 O -0.398323 1.048808 31 O -0.389429 1.732353 32 O -0.371892 1.413511 33 O -0.361856 2.007841 34 O -0.335105 1.783693 35 O -0.322522 2.033182 36 O -0.294445 2.164354 37 O -0.293106 2.306486 38 V 0.064223 1.814497 39 V 0.079635 1.940516 40 V 0.092567 1.909308 41 V 0.097504 1.232762 42 V 0.117763 1.482315 43 V 0.134998 0.963847 44 V 0.136550 1.203846 45 V 0.147699 1.655045 46 V 0.155077 1.217988 47 V 0.158558 1.240843 48 V 0.171145 1.885119 49 V 0.182501 0.992305 50 V 0.187625 1.287774 51 V 0.189123 1.275907 52 V 0.203350 1.968679 53 V 0.228850 1.799850 54 V 0.254340 1.613607 55 V 0.328907 1.619852 56 V 0.355224 2.034283 57 V 0.387210 2.181338 58 V 0.416131 2.365471 59 V 0.485989 1.984117 60 V 0.496298 1.820859 61 V 0.524442 1.792997 62 V 0.527309 2.161459 63 V 0.566763 2.039356 64 V 0.581584 2.505532 65 V 0.583535 1.850437 66 V 0.610614 2.114367 67 V 0.646488 2.221055 68 V 0.693928 2.143221 69 V 0.699013 2.346605 70 V 0.720847 2.206367 71 V 0.736530 1.993591 72 V 0.763563 2.400934 73 V 0.825040 2.523579 74 V 0.836224 2.531685 75 V 0.849519 2.435101 76 V 0.852875 2.418713 77 V 0.864185 2.454140 78 V 0.873966 2.400616 79 V 0.874927 2.543235 80 V 0.882809 2.416006 81 V 0.895655 2.646980 82 V 0.913592 2.428606 83 V 0.926352 2.633158 84 V 0.947630 2.631605 85 V 0.966051 2.749165 86 V 0.997208 2.557858 87 V 1.030177 2.929327 88 V 1.065640 3.068797 89 V 1.097243 3.141417 90 V 1.123293 3.400347 91 V 1.156676 3.886008 92 V 1.213141 3.230685 93 V 1.218749 2.918744 94 V 1.267762 3.219991 95 V 1.290916 3.158599 96 V 1.323834 2.760627 97 V 1.345767 3.679347 98 V 1.374681 2.600955 99 V 1.437797 3.244073 100 V 1.464245 3.287294 101 V 1.499152 2.880609 102 V 1.517321 2.656849 103 V 1.554850 2.691626 104 V 1.588697 2.924430 105 V 1.621648 2.754461 106 V 1.661686 2.924479 107 V 1.725577 2.891420 108 V 1.776340 2.919529 109 V 1.816405 2.872777 110 V 1.820234 2.990103 111 V 1.824999 3.001658 112 V 1.839524 2.980093 113 V 1.850310 3.107900 114 V 1.866453 3.376146 115 V 1.871972 3.039516 116 V 1.903026 3.229765 117 V 1.951679 3.249542 118 V 1.998520 3.305809 119 V 2.009918 2.849342 120 V 2.021450 3.363650 121 V 2.031626 2.932900 122 V 2.034790 2.968157 123 V 2.043499 3.125597 124 V 2.055946 3.284818 125 V 2.065891 3.278024 126 V 2.067412 3.183120 127 V 2.090445 3.415067 128 V 2.095911 3.241429 129 V 2.105163 3.264164 130 V 2.117061 3.382384 131 V 2.164802 3.328450 132 V 2.216726 3.481365 133 V 2.239407 3.489536 134 V 2.271420 3.500129 135 V 2.318914 3.379182 136 V 2.343097 3.455637 137 V 2.348147 3.406333 138 V 2.377269 3.498840 139 V 2.382004 3.302983 140 V 2.461710 3.605627 141 V 2.554189 4.200292 142 V 2.619673 3.583836 143 V 2.632177 3.920689 144 V 2.688869 3.821302 145 V 2.700333 3.728145 146 V 2.718822 3.817595 147 V 2.737708 4.389457 148 V 2.794630 4.115599 149 V 2.799037 4.000900 150 V 2.805975 3.929476 151 V 2.829213 4.503047 152 V 2.874997 4.192376 153 V 2.878486 4.883479 154 V 2.895397 4.081200 155 V 2.903570 4.098592 156 V 3.006494 4.412329 157 V 3.161096 5.007084 158 V 3.176428 4.857816 159 V 3.218922 4.917877 160 V 3.319976 4.950312 161 V 3.397439 5.129644 162 V 3.405125 5.106828 163 V 3.413797 5.062639 164 V 3.459663 5.243302 165 V 3.468935 5.086373 166 V 3.510799 5.358872 167 V 3.523941 10.035174 168 V 3.832256 10.444187 169 V 3.925633 10.613305 170 V 4.329830 10.176206 171 V 4.413669 9.987572 172 V 4.497147 10.246766 173 V 4.561709 12.589037 174 V 4.642449 10.344244 Total kinetic energy from orbitals= 7.452491312264D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Sarin Attempt Storage needed: 91992 in NPA, 121969 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -18.89651 2 O 1 S Val( 2S) 1.82488 -0.95821 3 O 1 S Ryd( 3S) 0.00142 1.90567 4 O 1 S Ryd( 4S) 0.00001 3.76767 5 O 1 px Val( 2p) 1.78533 -0.25585 6 O 1 px Ryd( 3p) 0.00054 1.12369 7 O 1 py Val( 2p) 1.77246 -0.25494 8 O 1 py Ryd( 3p) 0.00057 1.10293 9 O 1 pz Val( 2p) 1.65686 -0.33972 10 O 1 pz Ryd( 3p) 0.00031 1.01972 11 O 1 dxy Ryd( 3d) 0.00009 1.83674 12 O 1 dxz Ryd( 3d) 0.00520 1.99530 13 O 1 dyz Ryd( 3d) 0.00529 1.98856 14 O 1 dx2y2 Ryd( 3d) 0.00009 1.84306 15 O 1 dz2 Ryd( 3d) 0.00956 2.24647 16 P 2 S Cor( 1S) 2.00000 -76.05167 17 P 2 S Cor( 2S) 1.99908 -7.71387 18 P 2 S Val( 3S) 0.82602 -0.29964 19 P 2 S Ryd( 4S) 0.00243 0.59299 20 P 2 S Ryd( 5S) 0.00032 3.25346 21 P 2 px Cor( 2p) 1.99983 -4.83107 22 P 2 px Val( 3p) 0.57812 -0.01902 23 P 2 px Ryd( 4p) 0.00703 0.43896 24 P 2 py Cor( 2p) 1.99986 -4.83363 25 P 2 py Val( 3p) 0.55496 -0.04304 26 P 2 py Ryd( 4p) 0.00879 0.39170 27 P 2 pz Cor( 2p) 1.99985 -4.82615 28 P 2 pz Val( 3p) 0.49092 0.03473 29 P 2 pz Ryd( 4p) 0.01214 0.44352 30 P 2 dxy Ryd( 3d) 0.01710 0.82197 31 P 2 dxz Ryd( 3d) 0.02738 0.90179 32 P 2 dyz Ryd( 3d) 0.02755 0.89392 33 P 2 dx2y2 Ryd( 3d) 0.01262 0.86254 34 P 2 dz2 Ryd( 3d) 0.01595 1.04935 35 F 3 S Cor( 1S) 1.99997 -24.48856 36 F 3 S Val( 2S) 1.90747 -1.30660 37 F 3 S Ryd( 3S) 0.00100 2.05961 38 F 3 S Ryd( 4S) 0.00009 4.15634 39 F 3 px Val( 2p) 1.93702 -0.42038 40 F 3 px Ryd( 3p) 0.00025 1.42739 41 F 3 py Val( 2p) 1.81173 -0.45235 42 F 3 py Ryd( 3p) 0.00013 1.69158 43 F 3 pz Val( 2p) 1.90882 -0.42582 44 F 3 pz Ryd( 3p) 0.00013 1.49702 45 F 3 dxy Ryd( 3d) 0.00147 1.95782 46 F 3 dxz Ryd( 3d) 0.00041 1.87876 47 F 3 dyz Ryd( 3d) 0.00185 2.13921 48 F 3 dx2y2 Ryd( 3d) 0.00161 2.09521 49 F 3 dz2 Ryd( 3d) 0.00086 1.92385 50 C 4 S Cor( 1S) 1.99940 -10.09125 51 C 4 S Val( 2S) 1.23278 -0.36940 52 C 4 S Ryd( 3S) 0.00123 1.20319 53 C 4 S Ryd( 4S) 0.00002 4.21499 54 C 4 px Val( 2p) 1.29371 -0.16002 55 C 4 px Ryd( 3p) 0.00187 0.62444 56 C 4 py Val( 2p) 1.29246 -0.15823 57 C 4 py Ryd( 3p) 0.00196 0.62175 58 C 4 pz Val( 2p) 1.29292 -0.14873 59 C 4 pz Ryd( 3p) 0.00173 0.63121 60 C 4 dxy Ryd( 3d) 0.00039 2.16256 61 C 4 dxz Ryd( 3d) 0.00031 2.09726 62 C 4 dyz Ryd( 3d) 0.00035 2.13722 63 C 4 dx2y2 Ryd( 3d) 0.00051 2.34476 64 C 4 dz2 Ryd( 3d) 0.00066 2.45123 65 H 5 S Val( 1S) 0.72247 0.07074 66 H 5 S Ryd( 2S) 0.00079 0.63118 67 H 5 px Ryd( 2p) 0.00011 2.30012 68 H 5 py Ryd( 2p) 0.00010 2.27578 69 H 5 pz Ryd( 2p) 0.00035 2.97125 70 H 6 S Val( 1S) 0.72143 0.07090 71 H 6 S Ryd( 2S) 0.00054 0.63453 72 H 6 px Ryd( 2p) 0.00011 2.29011 73 H 6 py Ryd( 2p) 0.00035 2.90803 74 H 6 pz Ryd( 2p) 0.00011 2.35439 75 H 7 S Val( 1S) 0.72117 0.07123 76 H 7 S Ryd( 2S) 0.00055 0.63998 77 H 7 px Ryd( 2p) 0.00035 2.90684 78 H 7 py Ryd( 2p) 0.00011 2.33958 79 H 7 pz Ryd( 2p) 0.00009 2.30234 80 O 8 S Cor( 1S) 1.99980 -18.99160 81 O 8 S Val( 2S) 1.69336 -0.94127 82 O 8 S Ryd( 3S) 0.00250 1.53732 83 O 8 S Ryd( 4S) 0.00007 3.74067 84 O 8 px Val( 2p) 1.50373 -0.37077 85 O 8 px Ryd( 3p) 0.00136 1.35325 86 O 8 py Val( 2p) 1.85434 -0.33779 87 O 8 py Ryd( 3p) 0.00168 1.11905 88 O 8 pz Val( 2p) 1.80758 -0.34424 89 O 8 pz Ryd( 3p) 0.00124 1.13483 90 O 8 dxy Ryd( 3d) 0.00060 2.15163 91 O 8 dxz Ryd( 3d) 0.00076 2.40011 92 O 8 dyz Ryd( 3d) 0.00126 1.96155 93 O 8 dx2y2 Ryd( 3d) 0.00074 2.35508 94 O 8 dz2 Ryd( 3d) 0.00136 1.99000 95 C 9 S Cor( 1S) 1.99914 -10.13460 96 C 9 S Val( 2S) 0.97368 -0.24621 97 C 9 S Ryd( 3S) 0.00186 1.32522 98 C 9 S Ryd( 4S) 0.00005 4.36302 99 C 9 px Val( 2p) 0.78189 -0.08364 100 C 9 px Ryd( 3p) 0.00180 0.70724 101 C 9 py Val( 2p) 1.02227 -0.09259 102 C 9 py Ryd( 3p) 0.00322 0.65751 103 C 9 pz Val( 2p) 1.11952 -0.09439 104 C 9 pz Ryd( 3p) 0.00370 0.78277 105 C 9 dxy Ryd( 3d) 0.00137 2.24283 106 C 9 dxz Ryd( 3d) 0.00138 2.19262 107 C 9 dyz Ryd( 3d) 0.00063 2.08829 108 C 9 dx2y2 Ryd( 3d) 0.00140 2.16936 109 C 9 dz2 Ryd( 3d) 0.00139 2.44400 110 H 10 S Val( 1S) 0.74863 0.09617 111 H 10 S Ryd( 2S) 0.00283 0.67074 112 H 10 px Ryd( 2p) 0.00013 2.38439 113 H 10 py Ryd( 2p) 0.00010 2.39736 114 H 10 pz Ryd( 2p) 0.00042 2.98915 115 C 11 S Cor( 1S) 1.99940 -10.05508 116 C 11 S Val( 2S) 1.10921 -0.27088 117 C 11 S Ryd( 3S) 0.00057 1.24789 118 C 11 S Ryd( 4S) 0.00002 4.34152 119 C 11 px Val( 2p) 1.17593 -0.08910 120 C 11 px Ryd( 3p) 0.00176 0.60837 121 C 11 py Val( 2p) 1.16333 -0.08858 122 C 11 py Ryd( 3p) 0.00197 0.61740 123 C 11 pz Val( 2p) 1.24902 -0.09161 124 C 11 pz Ryd( 3p) 0.00143 0.64556 125 C 11 dxy Ryd( 3d) 0.00062 2.31989 126 C 11 dxz Ryd( 3d) 0.00048 2.27659 127 C 11 dyz Ryd( 3d) 0.00031 2.16914 128 C 11 dx2y2 Ryd( 3d) 0.00055 2.27315 129 C 11 dz2 Ryd( 3d) 0.00078 2.46267 130 H 12 S Val( 1S) 0.75932 0.07850 131 H 12 S Ryd( 2S) 0.00133 0.65547 132 H 12 px Ryd( 2p) 0.00009 2.35965 133 H 12 py Ryd( 2p) 0.00008 2.33279 134 H 12 pz Ryd( 2p) 0.00034 2.98215 135 H 13 S Val( 1S) 0.75590 0.07417 136 H 13 S Ryd( 2S) 0.00064 0.65031 137 H 13 px Ryd( 2p) 0.00030 2.83885 138 H 13 py Ryd( 2p) 0.00009 2.34310 139 H 13 pz Ryd( 2p) 0.00014 2.47128 140 H 14 S Val( 1S) 0.75151 0.08539 141 H 14 S Ryd( 2S) 0.00099 0.64708 142 H 14 px Ryd( 2p) 0.00012 2.41036 143 H 14 py Ryd( 2p) 0.00028 2.84173 144 H 14 pz Ryd( 2p) 0.00011 2.41392 145 C 15 S Cor( 1S) 1.99940 -10.05334 146 C 15 S Val( 2S) 1.11118 -0.27029 147 C 15 S Ryd( 3S) 0.00054 1.26202 148 C 15 S Ryd( 4S) 0.00002 4.33027 149 C 15 px Val( 2p) 1.23640 -0.09084 150 C 15 px Ryd( 3p) 0.00205 0.66189 151 C 15 py Val( 2p) 1.12414 -0.08636 152 C 15 py Ryd( 3p) 0.00183 0.58821 153 C 15 pz Val( 2p) 1.23479 -0.08980 154 C 15 pz Ryd( 3p) 0.00122 0.63645 155 C 15 dxy Ryd( 3d) 0.00069 2.38837 156 C 15 dxz Ryd( 3d) 0.00045 2.26746 157 C 15 dyz Ryd( 3d) 0.00029 2.13068 158 C 15 dx2y2 Ryd( 3d) 0.00048 2.24636 159 C 15 dz2 Ryd( 3d) 0.00084 2.48798 160 H 16 S Val( 1S) 0.75899 0.08025 161 H 16 S Ryd( 2S) 0.00144 0.65700 162 H 16 px Ryd( 2p) 0.00008 2.36137 163 H 16 py Ryd( 2p) 0.00008 2.32254 164 H 16 pz Ryd( 2p) 0.00034 2.99008 165 H 17 S Val( 1S) 0.74877 0.09040 166 H 17 S Ryd( 2S) 0.00135 0.68256 167 H 17 px Ryd( 2p) 0.00020 2.65394 168 H 17 py Ryd( 2p) 0.00023 2.67841 169 H 17 pz Ryd( 2p) 0.00008 2.35201 170 H 18 S Val( 1S) 0.75619 0.07515 171 H 18 S Ryd( 2S) 0.00075 0.65123 172 H 18 px Ryd( 2p) 0.00028 2.83013 173 H 18 py Ryd( 2p) 0.00011 2.37064 174 H 18 pz Ryd( 2p) 0.00013 2.46128 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.06252 1.99990 7.03954 0.02308 9.06252 P 2 2.42006 9.99862 2.45002 0.13130 12.57994 F 3 -0.57281 1.99997 7.56503 0.00781 9.57281 C 4 -1.12030 1.99940 5.11188 0.00902 7.12030 H 5 0.27617 0.00000 0.72247 0.00135 0.72383 H 6 0.27747 0.00000 0.72143 0.00110 0.72253 H 7 0.27773 0.00000 0.72117 0.00110 0.72227 O 8 -0.87038 1.99980 6.85901 0.01156 8.87038 C 9 0.08670 1.99914 3.89735 0.01681 5.91330 H 10 0.24789 0.00000 0.74863 0.00348 0.75211 C 11 -0.70540 1.99940 4.69749 0.00851 6.70540 H 12 0.23884 0.00000 0.75932 0.00184 0.76116 H 13 0.24293 0.00000 0.75590 0.00117 0.75707 H 14 0.24699 0.00000 0.75151 0.00150 0.75301 C 15 -0.71433 1.99940 4.70651 0.00841 6.71433 H 16 0.23906 0.00000 0.75899 0.00195 0.76094 H 17 0.24936 0.00000 0.74877 0.00186 0.75064 H 18 0.24254 0.00000 0.75619 0.00128 0.75746 ======================================================================= * Total * 0.00000 23.99563 49.77122 0.23315 74.00000 Natural Population -------------------------------------------------------- Core 23.99563 ( 99.9818% of 24) Valence 49.77122 ( 99.5424% of 50) Natural Minimal Basis 73.76685 ( 99.6849% of 74) Natural Rydberg Basis 0.23315 ( 0.3151% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.82)2p( 5.21)3d( 0.02) P 2 [core]3S( 0.83)3p( 1.62)3d( 0.10)4p( 0.03) F 3 [core]2S( 1.91)2p( 5.66)3d( 0.01) C 4 [core]2S( 1.23)2p( 3.88)3p( 0.01) H 5 1S( 0.72) H 6 1S( 0.72) H 7 1S( 0.72) O 8 [core]2S( 1.69)2p( 5.17) C 9 [core]2S( 0.97)2p( 2.92)3p( 0.01)3d( 0.01) H 10 1S( 0.75) C 11 [core]2S( 1.11)2p( 3.59)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.75) C 15 [core]2S( 1.11)2p( 3.60)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.75) H 18 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 72.57282 1.42718 12 20 0 5 4 5 0.08 2(2) 1.90 72.57282 1.42718 12 20 0 5 4 5 0.08 3(1) 1.80 73.01181 0.98819 12 19 0 6 0 4 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 23.99562 ( 99.982% of 24) Valence Lewis 49.01619 ( 98.032% of 50) ================== ============================ Total Lewis 73.01181 ( 98.665% of 74) ----------------------------------------------------- Valence non-Lewis 0.87448 ( 1.182% of 74) Rydberg non-Lewis 0.11371 ( 0.154% of 74) ================== ============================ Total non-Lewis 0.98819 ( 1.335% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95008) BD ( 1) O 1 - P 2 ( 78.01%) 0.8832* O 1 s( 27.63%)p 2.60( 71.83%)d 0.02( 0.53%) 0.0000 -0.5253 0.0202 0.0003 -0.1018 0.0003 -0.3220 0.0006 0.7773 0.0075 -0.0016 0.0115 0.0136 -0.0022 -0.0706 ( 21.99%) 0.4690* P 2 s( 25.68%)p 2.48( 63.55%)d 0.42( 10.77%) 0.0000 0.0001 -0.5026 0.0647 -0.0021 0.0001 0.0172 -0.0340 0.0000 -0.2938 -0.1041 -0.0001 -0.7305 0.0568 -0.0515 -0.0490 -0.2934 -0.0560 -0.1159 2. (1.94313) BD ( 2) O 1 - P 2 ( 89.24%) 0.9447* O 1 s( 4.00%)p23.94( 95.68%)d 0.08( 0.32%) 0.0000 -0.1997 0.0084 -0.0003 -0.3623 0.0002 0.8896 -0.0029 0.1849 0.0036 0.0053 0.0211 -0.0494 0.0021 -0.0164 ( 10.76%) 0.3281* P 2 s( 4.71%)p12.59( 59.28%)d 7.65( 36.01%) 0.0000 0.0002 -0.2047 -0.0717 -0.0065 0.0001 -0.2392 -0.0885 -0.0001 0.6070 0.2080 0.0000 -0.3395 0.0278 0.0098 -0.1916 0.5249 0.2019 -0.0838 3. (1.94100) BD ( 3) O 1 - P 2 ( 91.51%) 0.9566* O 1 s( 1.30%)p75.68( 98.41%)d 0.23( 0.29%) 0.0000 -0.1139 0.0053 -0.0001 0.9246 -0.0031 0.3146 -0.0015 0.1738 0.0009 0.0001 -0.0481 -0.0177 0.0047 -0.0169 ( 8.49%) 0.2914* P 2 s( 1.14%)p50.27( 57.17%)d36.65( 41.69%) 0.0000 -0.0002 -0.1029 -0.0277 -0.0027 -0.0005 0.6696 0.2316 -0.0001 0.1976 0.0838 0.0002 -0.1517 0.0259 0.1512 0.5721 0.2079 -0.1293 0.0821 4. (1.91448) BD ( 1) P 2 - F 3 ( 12.60%) 0.3550* P 2 s( 21.02%)p 2.24( 47.16%)d 1.51( 31.81%) 0.0000 0.0002 -0.4552 -0.0530 0.0139 0.0000 0.0915 -0.0333 0.0000 -0.5754 0.2145 0.0000 0.2915 -0.0090 0.0716 -0.0831 0.5015 0.2334 0.0126 ( 87.40%) 0.9349* F 3 s( 27.66%)p 2.61( 72.19%)d 0.01( 0.15%) 0.0000 -0.5259 -0.0058 0.0060 -0.1519 0.0005 0.7452 -0.0045 -0.3788 0.0047 0.0105 -0.0052 0.0254 0.0249 0.0088 5. (1.85239) BD ( 1) P 2 - C 4 ( 30.58%) 0.5530* P 2 s( 26.43%)p 1.86( 49.10%)d 0.93( 24.48%) 0.0000 -0.0003 0.5140 -0.0095 0.0067 -0.0004 -0.3899 0.1278 0.0000 -0.3869 0.1285 0.0001 -0.3941 0.0322 0.1811 0.3346 0.3143 -0.0207 0.0287 ( 69.42%) 0.8332* C 4 s( 23.94%)p 3.18( 76.03%)d 0.00( 0.03%) 0.0002 0.4891 0.0149 -0.0016 0.5544 -0.0111 0.5256 -0.0056 0.4202 -0.0060 0.0108 0.0087 0.0083 0.0003 -0.0025 6. (1.89143) BD ( 1) P 2 - O 8 ( 16.03%) 0.4004* P 2 s( 22.33%)p 2.01( 44.95%)d 1.47( 32.72%) 0.0000 -0.0002 -0.4725 0.0080 0.0052 -0.0002 -0.5726 0.1869 0.0000 0.1387 -0.0559 0.0001 0.2513 -0.0342 0.1369 0.4583 -0.0979 -0.2664 0.1336 ( 83.97%) 0.9163* O 8 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0001 -0.5192 0.0050 0.0028 0.7380 0.0038 -0.2654 0.0035 -0.3389 0.0067 0.0098 0.0134 -0.0100 -0.0034 -0.0012 7. (1.98639) BD ( 1) C 4 - H 5 ( 63.83%) 0.7989* C 4 s( 25.61%)p 2.90( 74.35%)d 0.00( 0.04%) 0.0001 -0.5060 0.0072 -0.0004 -0.1609 0.0068 -0.0361 0.0074 0.8463 0.0075 -0.0022 0.0083 0.0031 -0.0011 -0.0180 ( 36.17%) 0.6014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0022 -0.0010 -0.0218 8. (1.98529) BD ( 1) C 4 - H 6 ( 63.82%) 0.7989* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) 0.0001 -0.5028 0.0068 -0.0004 -0.1057 0.0075 0.8083 0.0099 -0.2864 0.0049 0.0056 -0.0038 0.0124 0.0137 0.0056 ( 36.18%) 0.6015* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0005 -0.0212 0.0056 9. (1.98612) BD ( 1) C 4 - H 7 ( 63.82%) 0.7989* C 4 s( 25.13%)p 2.98( 74.83%)d 0.00( 0.04%) 0.0001 -0.5012 0.0066 -0.0003 0.8093 0.0087 -0.2617 0.0079 -0.1571 0.0057 0.0115 0.0074 -0.0043 -0.0118 0.0090 ( 36.18%) 0.6015* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 -0.0213 0.0045 0.0027 10. (1.98766) BD ( 1) O 8 - C 9 ( 70.48%) 0.8395* O 8 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) -0.0001 0.5697 -0.0002 -0.0005 0.6724 0.0024 0.2281 -0.0022 0.4131 -0.0025 0.0078 0.0135 0.0150 0.0065 0.0049 ( 29.52%) 0.5434* C 9 s( 17.00%)p 4.87( 82.74%)d 0.02( 0.26%) -0.0001 0.4115 -0.0262 -0.0049 -0.7835 -0.0060 -0.2079 -0.0189 -0.4118 -0.0170 0.0177 0.0337 0.0093 0.0315 -0.0105 11. (1.98027) BD ( 1) C 9 - H 10 ( 63.00%) 0.7937* C 9 s( 25.42%)p 2.93( 74.52%)d 0.00( 0.06%) -0.0001 0.5036 0.0243 -0.0002 -0.1904 0.0079 0.0441 -0.0040 0.8407 -0.0136 -0.0014 -0.0105 0.0018 0.0000 0.0226 ( 37.00%) 0.6083* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0062 0.0051 -0.0011 -0.0229 12. (1.98675) BD ( 1) C 9 - C 11 ( 50.59%) 0.7113* C 9 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0108 0.0012 0.5363 -0.0103 -0.6287 -0.0095 -0.1666 0.0091 -0.0177 -0.0059 0.0057 -0.0043 -0.0086 ( 49.41%) 0.7029* C 11 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.05%) 0.0004 0.5292 -0.0103 0.0022 -0.5514 -0.0116 0.6270 0.0013 0.1483 0.0052 -0.0180 -0.0037 0.0047 -0.0025 -0.0099 13. (1.98850) BD ( 1) C 9 - C 15 ( 50.40%) 0.7100* C 9 s( 28.85%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5371 -0.0048 0.0014 0.2433 -0.0025 0.7473 0.0099 -0.3054 0.0061 0.0083 -0.0052 -0.0122 -0.0142 -0.0060 ( 49.60%) 0.7042* C 15 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) 0.0003 0.5275 -0.0092 0.0024 -0.2645 -0.0096 -0.7542 -0.0032 0.2870 0.0053 0.0103 -0.0038 -0.0111 -0.0127 -0.0072 14. (1.98951) BD ( 1) C 11 - H 12 ( 62.08%) 0.7879* C 11 s( 23.99%)p 3.17( 75.97%)d 0.00( 0.05%) 0.0000 -0.4897 -0.0034 0.0006 -0.1498 -0.0078 0.0790 0.0149 0.8548 -0.0057 0.0005 0.0062 -0.0023 -0.0008 -0.0210 ( 37.92%) 0.6158* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0036 -0.0026 -0.0207 15. (1.98201) BD ( 1) C 11 - H 13 ( 62.00%) 0.7874* C 11 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) -0.0001 0.4869 0.0028 -0.0007 0.7600 0.0055 0.1639 -0.0160 0.3971 -0.0048 0.0076 0.0155 0.0045 0.0129 -0.0039 ( 38.00%) 0.6165* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0001 -0.0190 -0.0030 -0.0095 16. (1.98833) BD ( 1) C 11 - H 14 ( 62.35%) 0.7896* C 11 s( 24.27%)p 3.12( 75.68%)d 0.00( 0.05%) 0.0000 -0.4927 -0.0007 0.0006 0.3081 -0.0133 0.7568 0.0010 -0.2981 0.0078 -0.0120 0.0048 0.0119 0.0110 0.0068 ( 37.65%) 0.6136* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0075 -0.0187 0.0069 17. (1.98957) BD ( 1) C 15 - H 16 ( 62.08%) 0.7879* C 15 s( 23.94%)p 3.17( 76.01%)d 0.00( 0.05%) 0.0000 -0.4893 -0.0032 0.0007 -0.1442 -0.0011 0.0355 -0.0174 0.8589 -0.0013 0.0001 0.0064 -0.0025 -0.0006 -0.0209 ( 37.92%) 0.6158* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0030 -0.0002 -0.0210 18. (1.98755) BD ( 1) C 15 - H 17 ( 62.50%) 0.7906* C 15 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0000 -0.4942 -0.0011 0.0006 0.5953 -0.0133 -0.6134 -0.0060 -0.1562 0.0082 0.0180 0.0053 -0.0055 -0.0004 0.0100 ( 37.50%) 0.6124* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0141 0.0158 0.0032 19. (1.98172) BD ( 1) C 15 - H 18 ( 62.01%) 0.7875* C 15 s( 23.78%)p 3.20( 76.17%)d 0.00( 0.05%) -0.0001 0.4876 0.0022 -0.0008 0.7443 -0.0010 0.2294 0.0151 0.3934 -0.0070 0.0074 0.0158 0.0039 0.0128 -0.0036 ( 37.99%) 0.6164* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0182 -0.0067 -0.0090 20. (1.99990) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99908) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0004 0.0000 -0.0002 0.0001 23. (1.99983) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0006 0.0002 -0.0001 0.0001 24. (1.99986) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 25. (1.99985) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0001 0.0000 0.0000 26. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99940) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99980) CR ( 1) O 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99914) CR ( 1) C 9 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99940) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99940) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.97912) LP ( 1) O 1 s( 67.06%)p 0.49( 32.90%)d 0.00( 0.04%) -0.0002 0.8188 0.0116 0.0001 -0.0252 -0.0010 0.0543 0.0000 0.5704 0.0059 0.0002 0.0019 -0.0033 0.0001 -0.0199 33. (1.99085) LP ( 1) F 3 s( 72.14%)p 0.39( 27.85%)d 0.00( 0.01%) -0.0001 0.8493 -0.0045 0.0028 -0.0738 0.0008 0.4856 -0.0038 -0.1929 0.0021 0.0025 -0.0007 0.0058 0.0074 0.0030 34. (1.94628) LP ( 2) F 3 s( 0.20%)p99.99( 99.71%)d 0.45( 0.09%) -0.0001 0.0444 -0.0007 0.0000 -0.4345 -0.0025 -0.4523 -0.0019 -0.7770 -0.0022 0.0088 -0.0098 0.0148 -0.0151 -0.0164 35. (1.94398) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0022 0.0005 -0.0006 0.8841 0.0031 -0.0536 0.0005 -0.4632 -0.0004 -0.0239 0.0090 0.0122 0.0027 -0.0094 36. (1.95156) LP ( 1) O 8 s( 40.30%)p 1.48( 59.63%)d 0.00( 0.06%) -0.0001 0.6348 -0.0016 0.0022 0.0041 0.0021 -0.3531 -0.0014 -0.6867 -0.0022 0.0018 0.0045 -0.0145 0.0115 -0.0158 37. (1.89220) LP ( 2) O 8 s( 0.25%)p99.99( 99.67%)d 0.31( 0.08%) 0.0000 0.0502 -0.0013 0.0000 -0.0506 0.0013 -0.8672 0.0006 0.4921 0.0005 0.0085 -0.0061 -0.0128 0.0124 0.0187 38. (0.00095) RY*( 1) O 1 s( 19.44%)p 4.00( 77.72%)d 0.15( 2.84%) 0.0000 -0.0009 0.4409 0.0079 0.0057 0.5480 0.0069 0.6903 -0.0032 -0.0174 0.0040 0.0683 0.1095 0.0511 0.0954 39. (0.00042) RY*( 2) O 1 s( 56.10%)p 0.67( 37.55%)d 0.11( 6.35%) 0.0000 0.0084 0.7477 -0.0435 -0.0015 -0.6100 -0.0032 0.0357 -0.0362 -0.0270 0.0738 0.0085 -0.0027 0.0370 -0.2379 40. (0.00023) RY*( 3) O 1 s( 2.56%)p21.69( 55.48%)d16.40( 41.96%) 0.0000 0.0173 0.1514 0.0488 0.0089 0.3780 -0.0123 -0.2787 -0.0540 0.5754 0.0319 0.1476 -0.2117 -0.0508 -0.5911 41. (0.00014) RY*( 4) O 1 s( 15.26%)p 4.56( 69.60%)d 0.99( 15.14%) 0.0000 -0.0043 0.3770 -0.1022 0.0110 0.3805 -0.0052 -0.6022 0.0129 -0.4339 0.2268 0.1788 -0.0234 -0.0189 0.2589 42. (0.00006) RY*( 5) O 1 s( 9.51%)p 1.71( 16.28%)d 7.80( 74.20%) 43. (0.00003) RY*( 6) O 1 s( 2.70%)p 1.76( 4.74%)d34.32( 92.56%) 44. (0.00002) RY*( 7) O 1 s( 5.49%)p 6.52( 35.84%)d10.68( 58.67%) 45. (0.00001) RY*( 8) O 1 s( 14.71%)p 0.06( 0.93%)d 5.74( 84.37%) 46. (0.00000) RY*( 9) O 1 s( 71.54%)p 0.01( 0.68%)d 0.39( 27.78%) 47. (0.00001) RY*(10) O 1 s( 2.69%)p 0.88( 2.36%)d35.28( 94.95%) 48. (0.02677) RY*( 1) P 2 s( 0.81%)p39.23( 31.60%)d83.93( 67.60%) 0.0000 0.0000 0.0125 0.0825 -0.0331 0.0000 -0.0332 -0.1368 0.0000 -0.0173 -0.0207 0.0000 0.1371 0.5260 -0.3801 0.2507 0.1071 -0.1245 -0.6646 49. (0.01451) RY*( 2) P 2 s( 1.06%)p16.92( 17.92%)d76.49( 81.02%) 0.0000 0.0000 0.0006 0.1029 -0.0025 0.0000 0.0267 0.1372 0.0000 0.0422 0.2147 0.0000 0.0696 0.3270 0.7900 -0.2209 -0.1951 -0.0186 -0.3144 50. (0.00975) RY*( 3) P 2 s( 0.17%)p42.56( 7.44%)d99.99( 92.38%) 0.0000 0.0000 0.0061 0.0408 -0.0067 0.0000 0.0485 0.2354 0.0000 -0.0519 -0.1048 0.0000 -0.0161 -0.0522 -0.0481 -0.4049 0.3261 -0.8070 -0.0069 51. (0.00593) RY*( 4) P 2 s( 2.56%)p22.52( 57.68%)d15.53( 39.76%) 0.0000 0.0000 -0.0084 0.1385 -0.0798 0.0000 -0.0003 -0.1070 0.0000 0.0047 -0.1376 0.0000 -0.0195 0.7389 -0.0245 -0.0761 0.0633 0.0064 0.6222 52. (0.00352) RY*( 5) P 2 s( 11.44%)p 6.48( 74.15%)d 1.26( 14.42%) 0.0000 0.0000 0.0050 0.3339 -0.0532 0.0000 0.0080 -0.3327 0.0000 -0.0001 0.7904 0.0000 -0.0041 -0.0772 -0.1446 0.0487 -0.1718 -0.2633 0.1484 53. (0.00144) RY*( 6) P 2 s( 25.39%)p 2.27( 57.69%)d 0.67( 16.93%) 0.0000 0.0000 -0.0043 0.4876 -0.1268 0.0000 -0.0336 0.7449 0.0000 0.0196 0.1415 0.0000 0.0100 0.0198 -0.2809 -0.1118 -0.0431 0.2754 -0.0121 54. (0.00042) RY*( 7) P 2 s( 64.34%)p 0.42( 27.00%)d 0.13( 8.65%) 0.0000 0.0000 0.0000 0.7698 0.2254 0.0000 0.0226 -0.3092 0.0000 0.0293 -0.3662 0.0000 0.0121 -0.1970 0.1879 0.0841 0.2021 0.0350 -0.0457 55. (0.00011) RY*( 8) P 2 s( 92.93%)p 0.06( 5.31%)d 0.02( 1.76%) 0.0000 0.0000 0.0023 -0.0826 0.9604 0.0000 -0.0053 0.1394 0.0000 0.0096 0.1338 0.0000 -0.0057 0.1250 -0.1052 -0.0363 -0.0573 0.0032 0.0435 56. (0.00099) RY*( 1) F 3 s( 86.24%)p 0.08( 7.22%)d 0.08( 6.54%) 0.0000 0.0036 0.9210 0.1191 0.0001 -0.0638 -0.0052 -0.1834 0.0018 0.1857 0.0772 0.0165 0.1475 0.1924 0.0193 57. (0.00024) RY*( 2) F 3 s( 0.55%)p99.99( 90.89%)d15.68( 8.56%) 0.0000 0.0009 0.0727 -0.0129 -0.0010 0.9353 -0.0028 0.1745 0.0007 0.0613 0.0143 -0.2577 -0.0204 0.1161 -0.0711 58. (0.00008) RY*( 3) F 3 s( 0.27%)p99.99( 48.38%)d99.99( 51.35%) 59. (0.00005) RY*( 4) F 3 s( 3.96%)p13.82( 54.74%)d10.43( 41.30%) 60. (0.00001) RY*( 5) F 3 s( 95.67%)p 0.03( 2.94%)d 0.01( 1.39%) 61. (0.00001) RY*( 6) F 3 s( 2.89%)p11.13( 32.16%)d22.48( 64.95%) 62. (0.00001) RY*( 7) F 3 s( 0.03%)p99.99( 7.79%)d99.99( 92.18%) 63. (0.00001) RY*( 8) F 3 s( 3.62%)p 6.96( 25.19%)d19.67( 71.19%) 64. (0.00001) RY*( 9) F 3 s( 6.74%)p 3.80( 25.65%)d10.03( 67.61%) 65. (0.00001) RY*(10) F 3 s( 0.03%)p99.99( 5.37%)d99.99( 94.60%) 66. (0.00256) RY*( 1) C 4 s( 6.48%)p14.20( 92.06%)d 0.23( 1.46%) 0.0000 -0.0044 0.2544 0.0090 -0.0014 -0.2944 0.0003 -0.5659 -0.0056 0.7167 -0.0138 -0.0378 -0.0563 -0.0362 -0.0922 67. (0.00194) RY*( 2) C 4 s( 1.91%)p51.24( 97.70%)d 0.21( 0.40%) 0.0000 -0.0013 0.1371 0.0160 -0.0017 -0.7531 -0.0050 0.6255 -0.0026 0.1361 -0.0432 -0.0356 0.0037 0.0259 0.0124 68. (0.00061) RY*( 3) C 4 s( 59.25%)p 0.66( 39.04%)d 0.03( 1.71%) 0.0000 -0.0113 0.7685 0.0419 -0.0078 -0.1612 -0.0074 -0.2511 -0.0055 -0.5489 -0.0291 -0.0790 -0.0984 0.0159 0.0056 69. (0.00021) RY*( 4) C 4 s( 30.96%)p 2.13( 65.82%)d 0.10( 3.22%) 0.0000 0.0229 0.5435 0.1170 -0.0048 0.5480 -0.0080 0.4461 -0.0040 0.3986 -0.0194 0.0672 0.0141 0.1628 0.0241 70. (0.00014) RY*( 5) C 4 s( 0.48%)p 6.02( 2.88%)d99.99( 96.64%) 0.0000 -0.0040 -0.0360 0.0589 0.0022 -0.0922 -0.0070 -0.1420 0.0093 -0.0021 -0.3709 0.3765 0.1899 0.4699 0.6559 71. (0.00009) RY*( 6) C 4 s( 1.51%)p 0.20( 0.30%)d65.01( 98.19%) 72. (0.00003) RY*( 7) C 4 s( 26.63%)p 0.02( 0.56%)d 2.73( 72.81%) 73. (0.00001) RY*( 8) C 4 s( 0.04%)p 5.51( 0.19%)d99.99( 99.77%) 74. (0.00001) RY*( 9) C 4 s( 5.25%)p 0.06( 0.33%)d17.98( 94.42%) 75. (0.00000) RY*(10) C 4 s( 67.52%)p 0.02( 1.24%)d 0.46( 31.24%) 76. (0.00080) RY*( 1) H 5 s( 97.86%)p 0.02( 2.14%) -0.0016 0.9892 0.1054 0.0898 0.0472 77. (0.00014) RY*( 2) H 5 s( 2.11%)p46.31( 97.89%) 0.0036 0.1453 -0.7186 -0.6455 -0.2141 78. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 5 s( 0.07%)p99.99( 99.93%) 80. (0.00056) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0016 0.9760 0.1595 0.0969 0.1122 81. (0.00012) RY*( 2) H 6 s( 4.64%)p20.57( 95.36%) 0.0031 0.2153 -0.6918 -0.3267 -0.6069 82. (0.00007) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 84. (0.00056) RY*( 1) H 7 s( 96.20%)p 0.04( 3.80%) -0.0014 0.9808 0.1025 0.1382 0.0918 85. (0.00012) RY*( 2) H 7 s( 3.71%)p25.99( 96.29%) 0.0038 0.1924 -0.3944 -0.6946 -0.5700 86. (0.00007) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 87. (0.00000) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 88. (0.00319) RY*( 1) O 8 s( 74.99%)p 0.29( 21.53%)d 0.05( 3.48%) 0.0000 0.0079 0.8659 -0.0103 -0.0069 0.2627 -0.0001 0.1068 -0.0005 0.3672 0.0258 0.0479 0.0371 -0.1322 0.1139 89. (0.00199) RY*( 2) O 8 s( 0.21%)p99.99( 92.40%)d35.12( 7.39%) 0.0000 0.0011 0.0358 0.0286 -0.0007 0.1119 0.0000 0.8584 0.0004 -0.4179 0.2153 -0.1100 0.0603 -0.0670 -0.0855 90. (0.00132) RY*( 3) O 8 s( 0.57%)p99.99( 92.46%)d12.13( 6.97%) 0.0000 0.0053 0.0682 -0.0326 0.0004 -0.8848 -0.0018 0.2408 -0.0064 0.2893 0.0956 0.0221 0.1050 -0.0748 0.2084 91. (0.00060) RY*( 4) O 8 s( 24.83%)p 2.81( 69.79%)d 0.22( 5.38%) 0.0000 -0.0055 0.4817 0.1275 0.0032 -0.3419 -0.0015 -0.3349 0.0038 -0.6847 0.0268 -0.0580 -0.0616 0.0931 -0.1931 92. (0.00015) RY*( 5) O 8 s( 2.39%)p 2.07( 4.94%)d38.81( 92.67%) 0.0000 0.0005 0.0611 0.1419 0.0154 -0.0592 -0.0035 0.2137 0.0011 0.0042 -0.9026 -0.2700 -0.0257 0.1948 0.0238 93. (0.00010) RY*( 6) O 8 s( 9.92%)p 0.17( 1.72%)d 8.91( 88.36%) 94. (0.00005) RY*( 7) O 8 s( 3.45%)p 0.50( 1.72%)d27.46( 94.82%) 95. (0.00003) RY*( 8) O 8 s( 22.15%)p 0.59( 12.97%)d 2.93( 64.88%) 96. (0.00001) RY*( 9) O 8 s( 60.97%)p 0.01( 0.54%)d 0.63( 38.48%) 97. (0.00001) RY*(10) O 8 s( 0.53%)p 3.99( 2.13%)d99.99( 97.34%) 98. (0.00399) RY*( 1) C 9 s( 0.47%)p99.99( 95.30%)d 9.00( 4.23%) 0.0000 -0.0099 -0.0476 0.0483 0.0247 0.0448 0.0115 -0.5901 -0.0090 -0.7759 -0.0507 -0.0057 -0.0084 0.0092 0.1988 99. (0.00245) RY*( 2) C 9 s( 7.46%)p10.35( 77.23%)d 2.05( 15.30%) 0.0000 0.0070 0.2731 0.0004 0.0000 0.1424 -0.0175 0.7162 -0.0255 -0.4880 0.1353 -0.0205 0.1692 -0.1221 0.3013 100. (0.00188) RY*( 3) C 9 s( 10.33%)p 8.17( 84.35%)d 0.52( 5.33%) 0.0000 0.0053 0.3200 -0.0292 0.0079 0.8698 -0.0042 -0.2100 -0.0173 0.2062 0.1215 0.1260 0.0460 0.1026 0.1000 101. (0.00112) RY*( 4) C 9 s( 9.12%)p 0.36( 3.30%)d 9.60( 87.57%) 0.0000 0.0035 0.3003 -0.0322 -0.0178 -0.1109 0.0033 -0.0117 -0.0208 0.1409 -0.7371 0.2876 -0.1949 -0.1360 0.4395 102. (0.00099) RY*( 5) C 9 s( 4.40%)p 2.88( 12.69%)d18.83( 82.91%) 0.0000 0.0004 0.2056 -0.0418 -0.0139 -0.1837 -0.0097 -0.2513 -0.0089 0.1722 0.3703 0.0897 0.2301 -0.7756 0.1716 103. (0.00063) RY*( 6) C 9 s( 2.22%)p 1.23( 2.74%)d42.80( 95.04%) 0.0000 0.0055 0.1423 0.0439 -0.0420 0.1560 -0.0131 -0.0165 -0.0260 0.0136 -0.2324 -0.8641 -0.2394 -0.2923 -0.0832 104. (0.00043) RY*( 7) C 9 s( 28.75%)p 0.64( 18.31%)d 1.84( 52.94%) 0.0000 -0.0001 0.5317 -0.0689 0.0084 -0.3717 0.0001 -0.1600 -0.0203 0.1374 0.2955 -0.2697 0.0315 0.5079 0.3323 105. (0.00023) RY*( 8) C 9 s( 0.07%)p 8.51( 0.64%)d99.99( 99.29%) 0.0000 -0.0008 0.0258 -0.0092 -0.0034 -0.0040 0.0195 -0.0681 -0.0032 0.0362 -0.3674 -0.1633 0.9002 0.0852 -0.1169 106. (0.00008) RY*( 9) C 9 s( 45.54%)p 0.10( 4.43%)d 1.10( 50.03%) 107. (0.00001) RY*(10) C 9 s( 91.51%)p 0.02( 1.55%)d 0.08( 6.94%) 108. (0.00286) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) -0.0059 0.9994 0.0255 -0.0173 0.0158 109. (0.00011) RY*( 2) H 10 s( 0.06%)p99.99( 99.94%) 0.0095 0.0218 -0.9788 0.0005 0.2035 110. (0.00010) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) -0.0017 0.0197 -0.0244 0.9920 -0.1220 111. (0.00001) RY*( 4) H 10 s( 0.08%)p99.99( 99.92%) 112. (0.00248) RY*( 1) C 11 s( 3.46%)p25.55( 88.33%)d 2.37( 8.21%) 0.0000 -0.0068 0.1854 0.0119 -0.0102 -0.4814 -0.0131 -0.7238 0.0103 0.3566 -0.0395 -0.0872 0.1045 0.2308 0.0937 113. (0.00168) RY*( 2) C 11 s( 2.17%)p41.06( 88.96%)d 4.09( 8.87%) 0.0000 -0.0030 0.1467 -0.0116 -0.0016 0.6130 0.0057 0.0239 0.0134 0.7163 0.0060 -0.1779 0.1697 -0.0751 0.1504 114. (0.00056) RY*( 3) C 11 s( 50.09%)p 0.90( 44.92%)d 0.10( 4.99%) 0.0000 -0.0068 0.7077 0.0088 -0.0120 0.3869 0.0143 -0.3514 -0.0008 -0.4192 -0.1065 0.0734 -0.0814 -0.1306 -0.0972 115. (0.00019) RY*( 4) C 11 s( 32.73%)p 1.57( 51.42%)d 0.48( 15.85%) 0.0000 0.0117 0.5529 0.1466 0.0166 -0.4747 -0.0069 0.4862 -0.0001 0.2284 -0.1762 -0.1292 0.0160 -0.3221 -0.0822 116. (0.00006) RY*( 5) C 11 s( 12.79%)p 0.65( 8.28%)d 6.17( 78.93%) 117. (0.00001) RY*( 6) C 11 s( 1.34%)p 0.75( 1.00%)d72.96( 97.66%) 118. (0.00001) RY*( 7) C 11 s( 1.15%)p 6.10( 7.01%)d79.88( 91.84%) 119. (0.00000) RY*( 8) C 11 s( 0.73%)p 5.80( 4.24%)d99.99( 95.02%) 120. (0.00000) RY*( 9) C 11 s( 94.28%)p 0.03( 2.52%)d 0.03( 3.20%) 121. (0.00001) RY*(10) C 11 s( 1.28%)p 2.72( 3.48%)d74.46( 95.24%) 122. (0.00135) RY*( 1) H 12 s( 99.16%)p 0.01( 0.84%) -0.0018 0.9958 -0.0754 0.0482 -0.0190 123. (0.00007) RY*( 2) H 12 s( 0.60%)p99.99( 99.40%) 124. (0.00007) RY*( 3) H 12 s( 0.23%)p99.99( 99.77%) 125. (0.00000) RY*( 4) H 12 s( 0.04%)p99.99( 99.96%) 126. (0.00065) RY*( 1) H 13 s( 98.91%)p 0.01( 1.09%) -0.0002 0.9945 -0.0553 0.0717 0.0524 127. (0.00008) RY*( 2) H 13 s( 0.57%)p99.99( 99.43%) 128. (0.00008) RY*( 3) H 13 s( 0.52%)p99.99( 99.48%) 129. (0.00001) RY*( 4) H 13 s( 0.06%)p99.99( 99.94%) 130. (0.00100) RY*( 1) H 14 s( 99.05%)p 0.01( 0.95%) -0.0008 0.9953 -0.0785 0.0514 0.0258 131. (0.00007) RY*( 2) H 14 s( 0.83%)p99.99( 99.17%) 132. (0.00008) RY*( 3) H 14 s( 0.10%)p99.99( 99.90%) 133. (0.00001) RY*( 4) H 14 s( 0.06%)p99.99( 99.94%) 134. (0.00244) RY*( 1) C 15 s( 4.12%)p21.03( 86.62%)d 2.25( 9.26%) 0.0000 -0.0076 0.2027 0.0048 -0.0141 -0.5687 0.0087 0.6119 0.0104 0.4099 0.1644 -0.0918 -0.0928 0.1502 0.1613 135. (0.00164) RY*( 2) C 15 s( 1.69%)p55.15( 93.08%)d 3.10( 5.23%) 0.0000 -0.0033 0.1293 -0.0118 0.0031 0.7643 -0.0081 0.2599 0.0106 0.5281 -0.0645 -0.0705 -0.1318 -0.0067 0.1604 136. (0.00053) RY*( 3) C 15 s( 43.76%)p 1.21( 52.96%)d 0.07( 3.28%) 0.0000 -0.0085 0.6612 0.0172 -0.0062 0.1883 -0.0180 0.4095 0.0015 -0.5710 0.0134 0.0728 0.0668 -0.0854 -0.1248 137. (0.00020) RY*( 4) C 15 s( 37.21%)p 0.94( 35.09%)d 0.74( 27.70%) 0.0000 0.0108 0.6000 0.1091 0.0127 -0.2098 0.0091 -0.4885 0.0017 0.2608 -0.2758 -0.1372 -0.2607 -0.3330 0.0576 138. (0.00011) RY*( 5) C 15 s( 13.82%)p 1.23( 16.93%)d 5.01( 69.25%) 0.0000 0.0067 0.3298 0.1714 -0.0115 0.0575 -0.0004 -0.3099 -0.0088 0.2640 0.5060 0.2226 0.4129 0.4006 -0.2366 139. (0.00000) RY*( 6) C 15 s( 97.60%)p 0.01( 1.45%)d 0.01( 0.95%) 140. (0.00000) RY*( 7) C 15 s( 0.10%)p19.01( 1.89%)d99.99( 98.01%) 141. (0.00001) RY*( 8) C 15 s( 0.08%)p49.84( 3.87%)d99.99( 96.05%) 142. (0.00001) RY*( 9) C 15 s( 0.92%)p 1.95( 1.79%)d99.99( 97.29%) 143. (0.00001) RY*(10) C 15 s( 0.74%)p 8.79( 6.48%)d99.99( 92.78%) 144. (0.00145) RY*( 1) H 16 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9968 -0.0424 -0.0668 -0.0074 145. (0.00007) RY*( 2) H 16 s( 0.19%)p99.99( 99.81%) 146. (0.00007) RY*( 3) H 16 s( 0.45%)p99.99( 99.55%) 147. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 148. (0.00135) RY*( 1) H 17 s( 99.82%)p 0.00( 0.18%) -0.0017 0.9991 0.0072 -0.0367 0.0194 149. (0.00008) RY*( 2) H 17 s( 0.03%)p99.99( 99.97%) 150. (0.00008) RY*( 3) H 17 s( 0.06%)p99.99( 99.94%) 151. (0.00001) RY*( 4) H 17 s( 0.13%)p99.99( 99.87%) 152. (0.00076) RY*( 1) H 18 s( 99.03%)p 0.01( 0.97%) -0.0005 0.9951 -0.0134 -0.0736 0.0641 153. (0.00008) RY*( 2) H 18 s( 0.58%)p99.99( 99.42%) 154. (0.00008) RY*( 3) H 18 s( 0.39%)p99.99( 99.61%) 155. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 156. (0.09623) BD*( 1) O 1 - P 2 ( 21.99%) 0.4690* O 1 s( 27.63%)p 2.60( 71.83%)d 0.02( 0.53%) 0.0000 0.5253 -0.0202 -0.0003 0.1018 -0.0003 0.3220 -0.0006 -0.7773 -0.0075 0.0016 -0.0115 -0.0136 0.0022 0.0706 ( 78.01%) -0.8832* P 2 s( 25.68%)p 2.48( 63.55%)d 0.42( 10.77%) 0.0000 -0.0001 0.5026 -0.0647 0.0021 -0.0001 -0.0172 0.0340 0.0000 0.2938 0.1041 0.0001 0.7305 -0.0568 0.0515 0.0490 0.2934 0.0560 0.1159 157. (0.13981) BD*( 2) O 1 - P 2 ( 10.76%) 0.3281* O 1 s( 4.00%)p23.94( 95.68%)d 0.08( 0.32%) 0.0000 0.1997 -0.0084 0.0003 0.3623 -0.0002 -0.8896 0.0029 -0.1849 -0.0036 -0.0053 -0.0211 0.0494 -0.0021 0.0164 ( 89.24%) -0.9447* P 2 s( 4.71%)p12.59( 59.28%)d 7.65( 36.01%) 0.0000 -0.0002 0.2047 0.0717 0.0065 -0.0001 0.2392 0.0885 0.0001 -0.6070 -0.2080 0.0000 0.3395 -0.0278 -0.0098 0.1916 -0.5249 -0.2019 0.0838 158. (0.16594) BD*( 3) O 1 - P 2 ( 8.49%) 0.2914* O 1 s( 1.30%)p75.68( 98.41%)d 0.23( 0.29%) 0.0000 0.1139 -0.0053 0.0001 -0.9246 0.0031 -0.3146 0.0015 -0.1738 -0.0009 -0.0001 0.0481 0.0177 -0.0047 0.0169 ( 91.51%) -0.9566* P 2 s( 1.14%)p50.27( 57.17%)d36.65( 41.69%) 0.0000 0.0002 0.1029 0.0277 0.0027 0.0005 -0.6696 -0.2316 0.0001 -0.1976 -0.0838 -0.0002 0.1517 -0.0259 -0.1512 -0.5721 -0.2079 0.1293 -0.0821 159. (0.13604) BD*( 1) P 2 - F 3 ( 87.40%) 0.9349* P 2 s( 21.02%)p 2.24( 47.16%)d 1.51( 31.81%) 0.0000 0.0002 -0.4552 -0.0530 0.0139 0.0000 0.0915 -0.0333 0.0000 -0.5754 0.2145 0.0000 0.2915 -0.0090 0.0716 -0.0831 0.5015 0.2334 0.0126 ( 12.60%) -0.3550* F 3 s( 27.66%)p 2.61( 72.19%)d 0.01( 0.15%) 0.0000 -0.5259 -0.0058 0.0060 -0.1519 0.0005 0.7452 -0.0045 -0.3788 0.0047 0.0105 -0.0052 0.0254 0.0249 0.0088 160. (0.06822) BD*( 1) P 2 - C 4 ( 69.42%) 0.8332* P 2 s( 26.43%)p 1.86( 49.10%)d 0.93( 24.48%) 0.0000 -0.0003 0.5140 -0.0095 0.0067 -0.0004 -0.3899 0.1278 0.0000 -0.3869 0.1285 0.0001 -0.3941 0.0322 0.1811 0.3346 0.3143 -0.0207 0.0287 ( 30.58%) -0.5530* C 4 s( 23.94%)p 3.18( 76.03%)d 0.00( 0.03%) 0.0002 0.4891 0.0149 -0.0016 0.5544 -0.0111 0.5256 -0.0056 0.4202 -0.0060 0.0108 0.0087 0.0083 0.0003 -0.0025 161. (0.10370) BD*( 1) P 2 - O 8 ( 83.97%) 0.9163* P 2 s( 22.33%)p 2.01( 44.95%)d 1.47( 32.72%) 0.0000 -0.0002 -0.4725 0.0080 0.0052 -0.0002 -0.5726 0.1869 0.0000 0.1387 -0.0559 0.0001 0.2513 -0.0342 0.1369 0.4583 -0.0979 -0.2664 0.1336 ( 16.03%) -0.4004* O 8 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0001 -0.5192 0.0050 0.0028 0.7380 0.0038 -0.2654 0.0035 -0.3389 0.0067 0.0098 0.0134 -0.0100 -0.0034 -0.0012 162. (0.00677) BD*( 1) C 4 - H 5 ( 36.17%) 0.6014* C 4 s( 25.61%)p 2.90( 74.35%)d 0.00( 0.04%) -0.0001 0.5060 -0.0072 0.0004 0.1609 -0.0068 0.0361 -0.0074 -0.8463 -0.0075 0.0022 -0.0083 -0.0031 0.0011 0.0180 ( 63.83%) -0.7989* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0022 0.0010 0.0218 163. (0.00553) BD*( 1) C 4 - H 6 ( 36.18%) 0.6015* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) -0.0001 0.5028 -0.0068 0.0004 0.1057 -0.0075 -0.8083 -0.0099 0.2864 -0.0049 -0.0056 0.0038 -0.0124 -0.0137 -0.0056 ( 63.82%) -0.7989* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0005 0.0212 -0.0056 164. (0.00450) BD*( 1) C 4 - H 7 ( 36.18%) 0.6015* C 4 s( 25.13%)p 2.98( 74.83%)d 0.00( 0.04%) -0.0001 0.5012 -0.0066 0.0003 -0.8093 -0.0087 0.2617 -0.0079 0.1571 -0.0057 -0.0115 -0.0074 0.0043 0.0118 -0.0090 ( 63.82%) -0.7989* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 0.0213 -0.0045 -0.0027 165. (0.04630) BD*( 1) O 8 - C 9 ( 29.52%) 0.5434* O 8 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0001 -0.5697 0.0002 0.0005 -0.6724 -0.0024 -0.2281 0.0022 -0.4131 0.0025 -0.0078 -0.0135 -0.0150 -0.0065 -0.0049 ( 70.48%) -0.8395* C 9 s( 17.00%)p 4.87( 82.74%)d 0.02( 0.26%) 0.0001 -0.4115 0.0262 0.0049 0.7835 0.0060 0.2079 0.0189 0.4118 0.0170 -0.0177 -0.0337 -0.0093 -0.0315 0.0105 166. (0.02589) BD*( 1) C 9 - H 10 ( 37.00%) 0.6083* C 9 s( 25.42%)p 2.93( 74.52%)d 0.00( 0.06%) 0.0001 -0.5036 -0.0243 0.0002 0.1904 -0.0079 -0.0441 0.0040 -0.8407 0.0136 0.0014 0.0105 -0.0018 0.0000 -0.0226 ( 63.00%) -0.7937* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0062 -0.0051 0.0011 0.0229 167. (0.01739) BD*( 1) C 9 - C 11 ( 49.41%) 0.7029* C 9 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0108 -0.0012 -0.5363 0.0103 0.6287 0.0095 0.1666 -0.0091 0.0177 0.0059 -0.0057 0.0043 0.0086 ( 50.59%) -0.7113* C 11 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.05%) -0.0004 -0.5292 0.0103 -0.0022 0.5514 0.0116 -0.6270 -0.0013 -0.1483 -0.0052 0.0180 0.0037 -0.0047 0.0025 0.0099 168. (0.01963) BD*( 1) C 9 - C 15 ( 49.60%) 0.7042* C 9 s( 28.85%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 -0.5371 0.0048 -0.0014 -0.2433 0.0025 -0.7473 -0.0099 0.3054 -0.0061 -0.0083 0.0052 0.0122 0.0142 0.0060 ( 50.40%) -0.7100* C 15 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) -0.0003 -0.5275 0.0092 -0.0024 0.2645 0.0096 0.7542 0.0032 -0.2870 -0.0053 -0.0103 0.0038 0.0111 0.0127 0.0072 169. (0.00833) BD*( 1) C 11 - H 12 ( 37.92%) 0.6158* C 11 s( 23.99%)p 3.17( 75.97%)d 0.00( 0.05%) 0.0000 0.4897 0.0034 -0.0006 0.1498 0.0078 -0.0790 -0.0149 -0.8548 0.0057 -0.0005 -0.0062 0.0023 0.0008 0.0210 ( 62.08%) -0.7879* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0036 0.0026 0.0207 170. (0.00483) BD*( 1) C 11 - H 13 ( 38.00%) 0.6165* C 11 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) 0.0001 -0.4869 -0.0028 0.0007 -0.7600 -0.0055 -0.1639 0.0160 -0.3971 0.0048 -0.0076 -0.0155 -0.0045 -0.0129 0.0039 ( 62.00%) -0.7874* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0001 0.0190 0.0030 0.0095 171. (0.00534) BD*( 1) C 11 - H 14 ( 37.65%) 0.6136* C 11 s( 24.27%)p 3.12( 75.68%)d 0.00( 0.05%) 0.0000 0.4927 0.0007 -0.0006 -0.3081 0.0133 -0.7568 -0.0010 0.2981 -0.0078 0.0120 -0.0048 -0.0119 -0.0110 -0.0068 ( 62.35%) -0.7896* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0075 0.0187 -0.0069 172. (0.00803) BD*( 1) C 15 - H 16 ( 37.92%) 0.6158* C 15 s( 23.94%)p 3.17( 76.01%)d 0.00( 0.05%) 0.0000 0.4893 0.0032 -0.0007 0.1442 0.0011 -0.0355 0.0174 -0.8589 0.0013 -0.0001 -0.0064 0.0025 0.0006 0.0209 ( 62.08%) -0.7879* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0030 0.0002 0.0210 173. (0.00604) BD*( 1) C 15 - H 17 ( 37.50%) 0.6124* C 15 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0000 0.4942 0.0011 -0.0006 -0.5953 0.0133 0.6134 0.0060 0.1562 -0.0082 -0.0180 -0.0053 0.0055 0.0004 -0.0100 ( 62.50%) -0.7906* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0141 -0.0158 -0.0032 174. (0.00595) BD*( 1) C 15 - H 18 ( 37.99%) 0.6164* C 15 s( 23.78%)p 3.20( 76.17%)d 0.00( 0.05%) 0.0001 -0.4876 -0.0022 0.0008 -0.7443 0.0010 -0.2294 -0.0151 -0.3934 0.0070 -0.0074 -0.0158 -0.0039 -0.0128 0.0036 ( 62.01%) -0.7875* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0182 0.0067 0.0090 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - P 2 175.1 325.9 156.8 72.5 25.1 30.6 87.6 28.3 2. BD ( 2) O 1 - P 2 175.1 325.9 101.1 292.2 74.8 70.5 291.9 74.6 3. BD ( 3) O 1 - P 2 175.1 325.9 100.2 198.8 82.8 82.4 197.3 79.4 4. BD ( 1) P 2 - F 3 115.9 100.9 127.7 99.2 11.9 -- -- -- 5. BD ( 1) P 2 - C 4 119.4 223.3 134.5 224.6 15.1 -- -- -- 6. BD ( 1) P 2 - O 8 112.3 343.3 118.8 347.9 7.8 67.1 160.6 2.6 10. BD ( 1) O 8 - C 9 62.2 16.5 60.0 18.5 2.8 -- -- -- 12. BD ( 1) C 9 - C 11 100.2 311.1 100.8 309.5 1.7 -- -- -- 13. BD ( 1) C 9 - C 15 109.8 71.0 110.6 72.4 1.5 -- -- -- 14. BD ( 1) C 11 - H 12 168.8 332.0 167.8 329.2 1.1 -- -- -- 15. BD ( 1) C 11 - H 13 62.8 12.3 63.3 10.9 1.3 -- -- -- 17. BD ( 1) C 15 - H 16 170.3 346.3 170.3 352.9 1.1 -- -- -- 19. BD ( 1) C 15 - H 18 63.1 17.2 63.7 18.2 1.0 -- -- -- 32. LP ( 1) O 1 -- -- 6.0 115.8 -- -- -- -- 33. LP ( 1) F 3 -- -- 111.4 98.6 -- -- -- -- 34. LP ( 2) F 3 -- -- 141.0 226.1 -- -- -- -- 35. LP ( 3) F 3 -- -- 117.5 356.6 -- -- -- -- 36. LP ( 1) O 8 -- -- 152.8 271.0 -- -- -- -- 37. LP ( 2) O 8 -- -- 60.4 266.7 -- -- -- -- 157. BD*( 2) O 1 - P 2 175.1 325.9 101.1 292.2 74.8 70.5 291.9 74.6 158. BD*( 3) O 1 - P 2 175.1 325.9 100.2 198.8 82.8 82.4 197.3 79.4 159. BD*( 1) P 2 - F 3 115.9 100.9 127.7 99.2 11.9 -- -- -- 161. BD*( 1) P 2 - O 8 112.3 343.3 118.8 347.9 7.8 67.1 160.6 2.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - P 2 / 54. RY*( 7) P 2 0.62 1.35 0.026 1. BD ( 1) O 1 - P 2 /157. BD*( 2) O 1 - P 2 12.31 1.13 0.108 1. BD ( 1) O 1 - P 2 /158. BD*( 3) O 1 - P 2 5.38 1.18 0.073 1. BD ( 1) O 1 - P 2 /159. BD*( 1) P 2 - F 3 21.32 1.24 0.148 1. BD ( 1) O 1 - P 2 /160. BD*( 1) P 2 - C 4 1.01 1.20 0.031 1. BD ( 1) O 1 - P 2 /161. BD*( 1) P 2 - O 8 2.59 1.33 0.053 2. BD ( 2) O 1 - P 2 / 56. RY*( 1) F 3 0.60 2.33 0.034 2. BD ( 2) O 1 - P 2 /156. BD*( 1) O 1 - P 2 6.25 0.73 0.061 2. BD ( 2) O 1 - P 2 /157. BD*( 2) O 1 - P 2 0.51 0.68 0.017 2. BD ( 2) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.03 0.73 0.025 2. BD ( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 17.27 0.79 0.106 2. BD ( 2) O 1 - P 2 /160. BD*( 1) P 2 - C 4 2.09 0.75 0.036 2. BD ( 2) O 1 - P 2 /161. BD*( 1) P 2 - O 8 11.53 0.88 0.091 3. BD ( 3) O 1 - P 2 / 88. RY*( 1) O 8 0.65 1.60 0.029 3. BD ( 3) O 1 - P 2 /156. BD*( 1) O 1 - P 2 2.54 0.69 0.038 3. BD ( 3) O 1 - P 2 /157. BD*( 2) O 1 - P 2 0.94 0.63 0.022 3. BD ( 3) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.55 0.68 0.030 3. BD ( 3) O 1 - P 2 /160. BD*( 1) P 2 - C 4 14.33 0.71 0.090 3. BD ( 3) O 1 - P 2 /161. BD*( 1) P 2 - O 8 15.19 0.83 0.101 3. BD ( 3) O 1 - P 2 /162. BD*( 1) C 4 - H 5 1.54 0.75 0.031 4. BD ( 1) P 2 - F 3 /156. BD*( 1) O 1 - P 2 17.45 1.24 0.132 4. BD ( 1) P 2 - F 3 /157. BD*( 2) O 1 - P 2 45.27 1.18 0.209 4. BD ( 1) P 2 - F 3 /159. BD*( 1) P 2 - F 3 1.35 1.30 0.038 4. BD ( 1) P 2 - F 3 /160. BD*( 1) P 2 - C 4 8.87 1.26 0.095 4. BD ( 1) P 2 - F 3 /161. BD*( 1) P 2 - O 8 12.48 1.38 0.118 4. BD ( 1) P 2 - F 3 /163. BD*( 1) C 4 - H 6 0.66 1.30 0.027 5. BD ( 1) P 2 - C 4 / 38. RY*( 1) O 1 0.93 1.90 0.039 5. BD ( 1) P 2 - C 4 / 47. RY*( 10) O 1 1.34 2.51 0.054 5. BD ( 1) P 2 - C 4 / 54. RY*( 7) P 2 1.47 1.07 0.037 5. BD ( 1) P 2 - C 4 / 88. RY*( 1) O 8 1.28 1.81 0.045 5. BD ( 1) P 2 - C 4 /156. BD*( 1) O 1 - P 2 0.92 0.90 0.026 5. BD ( 1) P 2 - C 4 /157. BD*( 2) O 1 - P 2 9.86 0.84 0.081 5. BD ( 1) P 2 - C 4 /158. BD*( 3) O 1 - P 2 70.77 0.89 0.225 5. BD ( 1) P 2 - C 4 /159. BD*( 1) P 2 - F 3 25.07 0.95 0.138 5. BD ( 1) P 2 - C 4 /160. BD*( 1) P 2 - C 4 4.43 0.92 0.058 5. BD ( 1) P 2 - C 4 /161. BD*( 1) P 2 - O 8 22.40 1.04 0.138 5. BD ( 1) P 2 - C 4 /165. BD*( 1) O 8 - C 9 1.76 0.75 0.033 6. BD ( 1) P 2 - O 8 / 47. RY*( 10) O 1 0.65 2.74 0.039 6. BD ( 1) P 2 - O 8 / 98. RY*( 1) C 9 2.41 1.60 0.057 6. BD ( 1) P 2 - O 8 /156. BD*( 1) O 1 - P 2 1.73 1.13 0.040 6. BD ( 1) P 2 - O 8 /157. BD*( 2) O 1 - P 2 26.02 1.07 0.150 6. BD ( 1) P 2 - O 8 /158. BD*( 3) O 1 - P 2 43.35 1.12 0.200 6. BD ( 1) P 2 - O 8 /159. BD*( 1) P 2 - F 3 16.13 1.18 0.124 6. BD ( 1) P 2 - O 8 /160. BD*( 1) P 2 - C 4 11.37 1.15 0.103 6. BD ( 1) P 2 - O 8 /161. BD*( 1) P 2 - O 8 2.45 1.27 0.050 6. BD ( 1) P 2 - O 8 /164. BD*( 1) C 4 - H 7 0.63 1.18 0.025 6. BD ( 1) P 2 - O 8 /167. BD*( 1) C 9 - C 11 0.90 1.13 0.029 7. BD ( 1) C 4 - H 5 /156. BD*( 1) O 1 - P 2 3.08 0.91 0.048 8. BD ( 1) C 4 - H 6 /157. BD*( 2) O 1 - P 2 1.93 0.85 0.037 8. BD ( 1) C 4 - H 6 /158. BD*( 3) O 1 - P 2 1.56 0.91 0.035 8. BD ( 1) C 4 - H 6 /159. BD*( 1) P 2 - F 3 0.85 0.97 0.026 9. BD ( 1) C 4 - H 7 /158. BD*( 3) O 1 - P 2 3.65 0.91 0.053 9. BD ( 1) C 4 - H 7 /161. BD*( 1) P 2 - O 8 0.70 1.05 0.025 10. BD ( 1) O 8 - C 9 /157. BD*( 2) O 1 - P 2 1.74 1.14 0.041 10. BD ( 1) O 8 - C 9 /158. BD*( 3) O 1 - P 2 5.40 1.19 0.074 10. BD ( 1) O 8 - C 9 /170. BD*( 1) C 11 - H 13 1.29 1.26 0.036 10. BD ( 1) O 8 - C 9 /174. BD*( 1) C 15 - H 18 1.22 1.26 0.035 11. BD ( 1) C 9 - H 10 /113. RY*( 2) C 11 0.54 1.34 0.024 11. BD ( 1) C 9 - H 10 /169. BD*( 1) C 11 - H 12 2.75 0.96 0.046 11. BD ( 1) C 9 - H 10 /172. BD*( 1) C 15 - H 16 2.70 0.97 0.046 12. BD ( 1) C 9 - C 11 / 90. RY*( 3) O 8 0.52 2.00 0.029 12. BD ( 1) C 9 - C 11 /134. RY*( 1) C 15 1.01 1.49 0.035 12. BD ( 1) C 9 - C 11 /161. BD*( 1) P 2 - O 8 1.30 1.14 0.035 12. BD ( 1) C 9 - C 11 /166. BD*( 1) C 9 - H 10 0.61 1.09 0.023 12. BD ( 1) C 9 - C 11 /168. BD*( 1) C 9 - C 15 0.72 1.00 0.024 12. BD ( 1) C 9 - C 11 /171. BD*( 1) C 11 - H 14 0.55 1.08 0.022 12. BD ( 1) C 9 - C 11 /173. BD*( 1) C 15 - H 17 1.55 1.08 0.037 13. BD ( 1) C 9 - C 15 / 89. RY*( 2) O 8 0.64 1.76 0.030 13. BD ( 1) C 9 - C 15 /112. RY*( 1) C 11 1.04 1.47 0.035 13. BD ( 1) C 9 - C 15 /166. BD*( 1) C 9 - H 10 0.51 1.09 0.021 13. BD ( 1) C 9 - C 15 /167. BD*( 1) C 9 - C 11 0.75 1.00 0.025 13. BD ( 1) C 9 - C 15 /171. BD*( 1) C 11 - H 14 1.62 1.08 0.037 13. BD ( 1) C 9 - C 15 /173. BD*( 1) C 15 - H 17 0.56 1.08 0.022 14. BD ( 1) C 11 - H 12 / 99. RY*( 2) C 9 0.51 1.50 0.025 14. BD ( 1) C 11 - H 12 /165. BD*( 1) O 8 - C 9 0.53 0.73 0.018 14. BD ( 1) C 11 - H 12 /166. BD*( 1) C 9 - H 10 2.53 0.97 0.044 15. BD ( 1) C 11 - H 13 / 98. RY*( 1) C 9 0.53 1.35 0.024 15. BD ( 1) C 11 - H 13 /165. BD*( 1) O 8 - C 9 4.76 0.73 0.053 16. BD ( 1) C 11 - H 14 /165. BD*( 1) O 8 - C 9 0.54 0.73 0.018 16. BD ( 1) C 11 - H 14 /168. BD*( 1) C 9 - C 15 3.21 0.88 0.048 17. BD ( 1) C 15 - H 16 / 98. RY*( 1) C 9 0.66 1.35 0.027 17. BD ( 1) C 15 - H 16 /165. BD*( 1) O 8 - C 9 0.51 0.73 0.017 17. BD ( 1) C 15 - H 16 /166. BD*( 1) C 9 - H 10 2.56 0.97 0.045 18. BD ( 1) C 15 - H 17 /165. BD*( 1) O 8 - C 9 0.50 0.73 0.017 18. BD ( 1) C 15 - H 17 /167. BD*( 1) C 9 - C 11 3.10 0.88 0.047 19. BD ( 1) C 15 - H 18 /165. BD*( 1) O 8 - C 9 4.95 0.73 0.054 20. CR ( 1) O 1 / 48. RY*( 1) P 2 1.41 19.69 0.150 21. CR ( 1) P 2 /159. BD*( 1) P 2 - F 3 0.89 76.48 0.242 22. CR ( 2) P 2 /156. BD*( 1) O 1 - P 2 0.96 8.09 0.081 22. CR ( 2) P 2 /159. BD*( 1) P 2 - F 3 6.22 8.15 0.208 22. CR ( 2) P 2 /161. BD*( 1) P 2 - O 8 2.45 8.23 0.130 22. CR ( 2) P 2 /165. BD*( 1) O 8 - C 9 1.30 7.94 0.092 26. CR ( 1) F 3 /157. BD*( 2) O 1 - P 2 4.75 24.81 0.318 27. CR ( 1) C 4 / 76. RY*( 1) H 5 0.56 10.76 0.069 27. CR ( 1) C 4 / 80. RY*( 1) H 6 0.54 10.81 0.068 27. CR ( 1) C 4 / 84. RY*( 1) H 7 0.54 10.80 0.068 27. CR ( 1) C 4 /156. BD*( 1) O 1 - P 2 0.93 10.47 0.090 27. CR ( 1) C 4 /158. BD*( 3) O 1 - P 2 2.37 10.46 0.147 28. CR ( 1) O 8 / 98. RY*( 1) C 9 0.51 19.84 0.090 28. CR ( 1) O 8 /100. RY*( 3) C 9 1.18 19.86 0.137 28. CR ( 1) O 8 /157. BD*( 2) O 1 - P 2 1.33 19.31 0.149 28. CR ( 1) O 8 /158. BD*( 3) O 1 - P 2 3.55 19.36 0.244 29. CR ( 1) C 9 /114. RY*( 3) C 11 0.83 11.13 0.086 29. CR ( 1) C 9 /136. RY*( 3) C 15 0.85 11.07 0.086 29. CR ( 1) C 9 /161. BD*( 1) P 2 - O 8 0.55 10.65 0.070 29. CR ( 1) C 9 /165. BD*( 1) O 8 - C 9 1.34 10.36 0.106 30. CR ( 1) C 11 / 98. RY*( 1) C 9 0.68 10.90 0.077 30. CR ( 1) C 11 / 99. RY*( 2) C 9 0.51 11.05 0.067 31. CR ( 1) C 15 / 99. RY*( 2) C 9 1.00 11.05 0.094 32. LP ( 1) O 1 / 48. RY*( 1) P 2 1.24 1.50 0.039 32. LP ( 1) O 1 / 51. RY*( 4) P 2 2.30 1.34 0.050 32. LP ( 1) O 1 /157. BD*( 2) O 1 - P 2 0.60 1.03 0.023 32. LP ( 1) O 1 /160. BD*( 1) P 2 - C 4 1.78 1.11 0.040 32. LP ( 1) O 1 /161. BD*( 1) P 2 - O 8 0.63 1.23 0.025 33. LP ( 1) F 3 / 52. RY*( 5) P 2 1.88 1.51 0.048 33. LP ( 1) F 3 /157. BD*( 2) O 1 - P 2 12.14 1.36 0.119 34. LP ( 2) F 3 / 49. RY*( 2) P 2 1.11 1.15 0.032 34. LP ( 2) F 3 / 50. RY*( 3) P 2 1.34 1.18 0.036 34. LP ( 2) F 3 /156. BD*( 1) O 1 - P 2 7.47 0.80 0.070 34. LP ( 2) F 3 /158. BD*( 3) O 1 - P 2 0.63 0.79 0.021 34. LP ( 2) F 3 /160. BD*( 1) P 2 - C 4 3.41 0.82 0.047 34. LP ( 2) F 3 /163. BD*( 1) C 4 - H 6 0.54 0.86 0.019 35. LP ( 3) F 3 / 48. RY*( 1) P 2 1.86 1.21 0.043 35. LP ( 3) F 3 / 49. RY*( 2) P 2 1.43 1.14 0.036 35. LP ( 3) F 3 /156. BD*( 1) O 1 - P 2 2.56 0.80 0.041 35. LP ( 3) F 3 /158. BD*( 3) O 1 - P 2 5.04 0.79 0.058 35. LP ( 3) F 3 /161. BD*( 1) P 2 - O 8 4.34 0.94 0.058 36. LP ( 1) O 8 / 48. RY*( 1) P 2 0.58 1.37 0.025 36. LP ( 1) O 8 / 50. RY*( 3) P 2 1.88 1.33 0.045 36. LP ( 1) O 8 /100. RY*( 3) C 9 1.57 1.45 0.043 36. LP ( 1) O 8 /156. BD*( 1) O 1 - P 2 6.16 0.95 0.069 36. LP ( 1) O 8 /158. BD*( 3) O 1 - P 2 2.26 0.95 0.043 36. LP ( 1) O 8 /160. BD*( 1) P 2 - C 4 1.62 0.97 0.036 36. LP ( 1) O 8 /166. BD*( 1) C 9 - H 10 2.32 1.05 0.044 36. LP ( 1) O 8 /167. BD*( 1) C 9 - C 11 0.72 0.96 0.024 37. LP ( 2) O 8 / 48. RY*( 1) P 2 2.43 1.12 0.048 37. LP ( 2) O 8 / 49. RY*( 2) P 2 2.36 1.06 0.046 37. LP ( 2) O 8 /101. RY*( 4) C 9 0.66 2.31 0.036 37. LP ( 2) O 8 /157. BD*( 2) O 1 - P 2 9.20 0.65 0.070 37. LP ( 2) O 8 /159. BD*( 1) P 2 - F 3 5.99 0.77 0.061 37. LP ( 2) O 8 /160. BD*( 1) P 2 - C 4 0.56 0.73 0.018 37. LP ( 2) O 8 /166. BD*( 1) C 9 - H 10 1.17 0.80 0.028 37. LP ( 2) O 8 /167. BD*( 1) C 9 - C 11 1.15 0.72 0.026 37. LP ( 2) O 8 /168. BD*( 1) C 9 - C 15 5.04 0.71 0.055 37. LP ( 2) O 8 /174. BD*( 1) C 15 - H 18 0.80 0.78 0.023 157. BD*( 2) O 1 - P 2 / 48. RY*( 1) P 2 2.92 0.47 0.115 157. BD*( 2) O 1 - P 2 / 50. RY*( 3) P 2 1.58 0.44 0.086 157. BD*( 2) O 1 - P 2 / 52. RY*( 5) P 2 7.39 0.14 0.108 157. BD*( 2) O 1 - P 2 / 53. RY*( 6) P 2 0.72 0.39 0.056 157. BD*( 2) O 1 - P 2 / 54. RY*( 7) P 2 3.79 0.23 0.099 157. BD*( 2) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.67 0.05 0.021 157. BD*( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 74.21 0.11 0.219 157. BD*( 2) O 1 - P 2 /160. BD*( 1) P 2 - C 4 9.28 0.08 0.074 157. BD*( 2) O 1 - P 2 /161. BD*( 1) P 2 - O 8 22.55 0.20 0.171 157. BD*( 2) O 1 - P 2 /162. BD*( 1) C 4 - H 5 0.84 0.12 0.032 157. BD*( 2) O 1 - P 2 /163. BD*( 1) C 4 - H 6 0.53 0.11 0.026 158. BD*( 3) O 1 - P 2 / 47. RY*( 10) O 1 2.32 1.62 0.190 158. BD*( 3) O 1 - P 2 / 48. RY*( 1) P 2 2.73 0.42 0.097 158. BD*( 3) O 1 - P 2 / 49. RY*( 2) P 2 0.56 0.35 0.042 158. BD*( 3) O 1 - P 2 / 50. RY*( 3) P 2 1.05 0.38 0.060 158. BD*( 3) O 1 - P 2 / 53. RY*( 6) P 2 2.91 0.33 0.096 158. BD*( 3) O 1 - P 2 / 54. RY*( 7) P 2 3.56 0.18 0.078 158. BD*( 3) O 1 - P 2 / 88. RY*( 1) O 8 0.73 0.92 0.080 158. BD*( 3) O 1 - P 2 / 90. RY*( 3) O 8 0.64 1.00 0.078 158. BD*( 3) O 1 - P 2 /159. BD*( 1) P 2 - F 3 0.52 0.06 0.013 158. BD*( 3) O 1 - P 2 /160. BD*( 1) P 2 - C 4 209.99 0.02 0.188 158. BD*( 3) O 1 - P 2 /161. BD*( 1) P 2 - O 8 55.38 0.15 0.220 158. BD*( 3) O 1 - P 2 /162. BD*( 1) C 4 - H 5 6.42 0.06 0.061 158. BD*( 3) O 1 - P 2 /167. BD*( 1) C 9 - C 11 4.29 0.01 0.020 159. BD*( 1) P 2 - F 3 / 48. RY*( 1) P 2 2.12 0.36 0.086 159. BD*( 1) P 2 - F 3 / 50. RY*( 3) P 2 0.59 0.32 0.046 159. BD*( 1) P 2 - F 3 / 51. RY*( 4) P 2 0.57 0.19 0.035 159. BD*( 1) P 2 - F 3 / 52. RY*( 5) P 2 15.72 0.03 0.074 159. BD*( 1) P 2 - F 3 / 54. RY*( 7) P 2 7.95 0.12 0.104 159. BD*( 1) P 2 - F 3 /161. BD*( 1) P 2 - O 8 45.31 0.09 0.162 161. BD*( 1) P 2 - O 8 / 48. RY*( 1) P 2 1.24 0.27 0.064 161. BD*( 1) P 2 - O 8 / 50. RY*( 3) P 2 0.57 0.24 0.044 161. BD*( 1) P 2 - O 8 / 53. RY*( 6) P 2 2.31 0.19 0.081 161. BD*( 1) P 2 - O 8 / 54. RY*( 7) P 2 3.75 0.03 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10FO2P) 1. BD ( 1) O 1 - P 2 1.95008 -0.80690 159(g),157(g),158(g),161(g) 160(g),54(g) 2. BD ( 2) O 1 - P 2 1.94313 -0.35787 159(g),161(g),156(g),160(g) 158(g),56(v),157(g) 3. BD ( 3) O 1 - P 2 1.94100 -0.31093 161(g),160(g),156(g),158(g) 162(v),157(g),88(v) 4. BD ( 1) P 2 - F 3 1.91448 -0.86347 157(g),156(g),161(g),160(g) 159(g),163(v) 5. BD ( 1) P 2 - C 4 1.85239 -0.52118 158(g),159(g),161(g),157(g) 160(g),165(v),54(g),47(v) 88(v),38(v),156(g) 6. BD ( 1) P 2 - O 8 1.89143 -0.74982 158(g),157(g),159(g),160(g) 98(v),161(g),156(g),167(v) 47(v),164(v) 7. BD ( 1) C 4 - H 5 1.98639 -0.53606 156(v) 8. BD ( 1) C 4 - H 6 1.98529 -0.53517 157(v),158(v),159(v) 9. BD ( 1) C 4 - H 7 1.98612 -0.53458 158(v),161(v) 10. BD ( 1) O 8 - C 9 1.98766 -0.81751 158(v),157(v),170(v),174(v) 11. BD ( 1) C 9 - H 10 1.98027 -0.51601 169(v),172(v),113(v) 12. BD ( 1) C 9 - C 11 1.98675 -0.62076 173(v),161(v),134(v),168(g) 166(g),171(g),90(v) 13. BD ( 1) C 9 - C 15 1.98850 -0.61890 171(v),112(v),167(g),89(v) 173(g),166(g) 14. BD ( 1) C 11 - H 12 1.98951 -0.50207 166(v),165(v),99(v) 15. BD ( 1) C 11 - H 13 1.98201 -0.50428 165(v),98(v) 16. BD ( 1) C 11 - H 14 1.98833 -0.50199 168(v),165(v) 17. BD ( 1) C 15 - H 16 1.98957 -0.50031 166(v),98(v),165(v) 18. BD ( 1) C 15 - H 17 1.98755 -0.50150 167(v),165(v) 19. BD ( 1) C 15 - H 18 1.98172 -0.50276 165(v) 20. CR ( 1) O 1 1.99990 -18.89723 48(v) 21. CR ( 1) P 2 2.00000 -76.05166 159(g) 22. CR ( 2) P 2 1.99908 -7.71414 159(g),161(g),165(v),156(g) 23. CR ( 3) P 2 1.99983 -4.83106 24. CR ( 4) P 2 1.99986 -4.83363 25. CR ( 5) P 2 1.99985 -4.82615 26. CR ( 1) F 3 1.99997 -24.48896 157(v) 27. CR ( 1) C 4 1.99940 -10.09131 158(v),156(v),76(v),84(v) 80(v) 28. CR ( 1) O 8 1.99980 -18.99206 158(v),157(v),100(v),98(v) 29. CR ( 1) C 9 1.99914 -10.13470 165(g),136(v),114(v),161(v) 30. CR ( 1) C 11 1.99940 -10.05489 98(v),99(v) 31. CR ( 1) C 15 1.99940 -10.05321 99(v) 32. LP ( 1) O 1 1.97912 -0.71226 51(v),160(v),48(v),161(v) 157(g) 33. LP ( 1) F 3 1.99085 -1.04353 157(v),52(v) 34. LP ( 2) F 3 1.94628 -0.42182 156(v),160(v),50(v),49(v) 158(v),163(r) 35. LP ( 3) F 3 1.94398 -0.41979 158(v),161(v),156(v),48(v) 49(v) 36. LP ( 1) O 8 1.95156 -0.57844 156(v),158(v),166(v),50(v) 160(v),100(v),167(v),48(v) 37. LP ( 2) O 8 1.89220 -0.33363 157(v),159(v),168(v),48(v) 49(v),166(v),167(v),174(r) 101(v),160(v) 38. RY*( 1) O 1 0.00095 1.37872 39. RY*( 2) O 1 0.00042 1.42432 40. RY*( 3) O 1 0.00023 1.35121 41. RY*( 4) O 1 0.00014 1.40661 42. RY*( 5) O 1 0.00006 1.93903 43. RY*( 6) O 1 0.00003 1.84061 44. RY*( 7) O 1 0.00002 2.15324 45. RY*( 8) O 1 0.00001 2.12732 46. RY*( 9) O 1 0.00000 3.22401 47. RY*( 10) O 1 0.00001 1.99306 48. RY*( 1) P 2 0.02677 0.78988 49. RY*( 2) P 2 0.01451 0.72490 50. RY*( 3) P 2 0.00975 0.75507 51. RY*( 4) P 2 0.00593 0.62553 52. RY*( 5) P 2 0.00352 0.46210 53. RY*( 6) P 2 0.00144 0.70523 54. RY*( 7) P 2 0.00042 0.54807 55. RY*( 8) P 2 0.00011 3.20245 56. RY*( 1) F 3 0.00099 1.97629 57. RY*( 2) F 3 0.00024 1.43968 58. RY*( 3) F 3 0.00008 2.33544 59. RY*( 4) F 3 0.00005 1.65901 60. RY*( 5) F 3 0.00001 4.17268 61. RY*( 6) F 3 0.00001 1.70153 62. RY*( 7) F 3 0.00001 1.87511 63. RY*( 8) F 3 0.00001 1.72215 64. RY*( 9) F 3 0.00001 1.89430 65. RY*( 10) F 3 0.00001 2.05633 66. RY*( 1) C 4 0.00256 0.69943 67. RY*( 2) C 4 0.00194 0.64969 68. RY*( 3) C 4 0.00061 1.05219 69. RY*( 4) C 4 0.00021 0.87364 70. RY*( 5) C 4 0.00014 2.12637 71. RY*( 6) C 4 0.00009 2.25528 72. RY*( 7) C 4 0.00003 2.64456 73. RY*( 8) C 4 0.00001 2.18679 74. RY*( 9) C 4 0.00001 2.33426 75. RY*( 10) C 4 0.00000 3.65346 76. RY*( 1) H 5 0.00080 0.67085 77. RY*( 2) H 5 0.00014 2.22905 78. RY*( 3) H 5 0.00006 2.28883 79. RY*( 4) H 5 0.00000 2.98471 80. RY*( 1) H 6 0.00056 0.71846 81. RY*( 2) H 6 0.00012 2.18679 82. RY*( 3) H 6 0.00007 2.29263 83. RY*( 4) H 6 0.00000 2.98456 84. RY*( 1) H 7 0.00056 0.70893 85. RY*( 2) H 7 0.00012 2.20444 86. RY*( 3) H 7 0.00007 2.28877 87. RY*( 4) H 7 0.00000 2.98211 88. RY*( 1) O 8 0.00319 1.29230 89. RY*( 2) O 8 0.00199 1.14355 90. RY*( 3) O 8 0.00132 1.37506 91. RY*( 4) O 8 0.00060 1.44900 92. RY*( 5) O 8 0.00015 2.28551 93. RY*( 6) O 8 0.00010 2.39393 94. RY*( 7) O 8 0.00005 2.08206 95. RY*( 8) O 8 0.00003 2.37135 96. RY*( 9) O 8 0.00001 3.42582 97. RY*( 10) O 8 0.00001 1.92515 98. RY*( 1) C 9 0.00399 0.84817 99. RY*( 2) C 9 0.00245 0.99809 100. RY*( 3) C 9 0.00188 0.86890 101. RY*( 4) C 9 0.00112 1.98131 102. RY*( 5) C 9 0.00099 1.89920 103. RY*( 6) C 9 0.00063 2.22583 104. RY*( 7) C 9 0.00043 1.66572 105. RY*( 8) C 9 0.00023 2.15616 106. RY*( 9) C 9 0.00008 2.25224 107. RY*( 10) C 9 0.00001 4.05279 108. RY*( 1) H 10 0.00286 0.66659 109. RY*( 2) H 10 0.00011 2.45589 110. RY*( 3) H 10 0.00010 2.39622 111. RY*( 4) H 10 0.00001 2.91465 112. RY*( 1) C 11 0.00248 0.85455 113. RY*( 2) C 11 0.00168 0.82344 114. RY*( 3) C 11 0.00056 0.99221 115. RY*( 4) C 11 0.00019 1.15441 116. RY*( 5) C 11 0.00006 2.28310 117. RY*( 6) C 11 0.00001 2.28865 118. RY*( 7) C 11 0.00001 1.99717 119. RY*( 8) C 11 0.00000 2.16642 120. RY*( 9) C 11 0.00000 4.05014 121. RY*( 10) C 11 0.00001 2.33311 122. RY*( 1) H 12 0.00135 0.66797 123. RY*( 2) H 12 0.00007 2.33074 124. RY*( 3) H 12 0.00007 2.32421 125. RY*( 4) H 12 0.00000 3.00189 126. RY*( 1) H 13 0.00065 0.67055 127. RY*( 2) H 13 0.00008 2.30957 128. RY*( 3) H 13 0.00008 2.31817 129. RY*( 4) H 13 0.00001 3.00098 130. RY*( 1) H 14 0.00100 0.66424 131. RY*( 2) H 14 0.00007 2.30474 132. RY*( 3) H 14 0.00008 2.33203 133. RY*( 4) H 14 0.00001 3.00737 134. RY*( 1) C 15 0.00244 0.87222 135. RY*( 2) C 15 0.00164 0.76120 136. RY*( 3) C 15 0.00053 0.93657 137. RY*( 4) C 15 0.00020 1.38434 138. RY*( 5) C 15 0.00011 2.02226 139. RY*( 6) C 15 0.00000 4.12722 140. RY*( 7) C 15 0.00000 2.12606 141. RY*( 8) C 15 0.00001 2.26562 142. RY*( 9) C 15 0.00001 2.14152 143. RY*( 10) C 15 0.00001 2.34432 144. RY*( 1) H 16 0.00145 0.66556 145. RY*( 2) H 16 0.00007 2.34109 146. RY*( 3) H 16 0.00007 2.31466 147. RY*( 4) H 16 0.00000 3.00442 148. RY*( 1) H 17 0.00135 0.69084 149. RY*( 2) H 17 0.00008 2.32735 150. RY*( 3) H 17 0.00008 2.32944 151. RY*( 4) H 17 0.00001 3.01436 152. RY*( 1) H 18 0.00076 0.66710 153. RY*( 2) H 18 0.00008 2.31267 154. RY*( 3) H 18 0.00008 2.32464 155. RY*( 4) H 18 0.00001 3.00439 156. BD*( 1) O 1 - P 2 0.09623 0.37566 157. BD*( 2) O 1 - P 2 0.13981 0.31982 159(g),161(g),52(g),160(g) 54(g),48(g),50(g),162(v) 158(g),53(g),163(v) 158. BD*( 3) O 1 - P 2 0.16594 0.37146 160(g),161(g),156(g),162(v) 167(r),54(g),53(g),48(g) 47(g),50(g),157(g),88(v) 90(v),49(g) 159. BD*( 1) P 2 - F 3 0.13604 0.43176 163(v),160(g),156(g),157(g) 161(g),52(g),54(g),164(v) 48(g),50(g),51(g) 160. BD*( 1) P 2 - C 4 0.06822 0.39616 161. BD*( 1) P 2 - O 8 0.10370 0.51899 158(g),159(g),160(g),157(g) 52(g),54(g),156(g),53(g) 166(v),48(g),165(g),164(v) 50(g) 162. BD*( 1) C 4 - H 5 0.00677 0.43512 163. BD*( 1) C 4 - H 6 0.00553 0.43402 164. BD*( 1) C 4 - H 7 0.00450 0.43435 165. BD*( 1) O 8 - C 9 0.04630 0.23013 166. BD*( 1) C 9 - H 10 0.02589 0.47014 167. BD*( 1) C 9 - C 11 0.01739 0.38271 168. BD*( 1) C 9 - C 15 0.01963 0.37871 169. BD*( 1) C 11 - H 12 0.00833 0.44816 170. BD*( 1) C 11 - H 13 0.00483 0.44666 171. BD*( 1) C 11 - H 14 0.00534 0.45613 172. BD*( 1) C 15 - H 16 0.00803 0.44984 173. BD*( 1) C 15 - H 17 0.00604 0.46228 174. BD*( 1) C 15 - H 18 0.00595 0.44713 ------------------------------- Total Lewis 73.01181 ( 98.6646%) Valence non-Lewis 0.87448 ( 1.1817%) Rydberg non-Lewis 0.11371 ( 0.1537%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|C4H10F1O2P1|PG17 16|09-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||Sarin Attempt||0,1|O,-0.7981946338,- 3.0425149572,-1.5435123808|P,-1.7161957397,-1.9545489208,-1.1447214379 |F,-1.0435281245,-0.9411628053,-0.1048715445|C,-3.2439402077,-2.395170 3674,-0.2964459953|H,-3.8277705503,-1.5007679822,-0.0702823947|H,-3.82 78331044,-3.0594324874,-0.9365016133|H,-2.9995837211,-2.9172888404,0.6 310412995|O,-2.2350575215,-0.9775666901,-2.3071576993|C,-1.3750999723, -0.6620935383,-3.4558354958|H,-0.721362659,-1.5251024832,-3.6180062165 |C,-2.3042645979,-0.4768804922,-4.6451154577|H,-2.9971589589,0.3515554 946,-4.4675633477|H,-1.7215592268,-0.2531767998,-5.5440058498|H,-2.886 1258186,-1.3840678604,-4.8274279738|C,-0.5465124876,0.5744147267,-3.13 00412774|H,-1.1990532488,1.4278030267,-2.9208690604|H,0.0899948619,0.4 048390164,-2.2578303096|H,0.0965950407,0.8297554601,-3.9783543652||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-750.2004314|RMSD=7.753e-009|RMSF=7 .674e-006|Dipole=-0.9053635,0.6451069,-0.3255528|Quadrupole=-0.149386, -3.0333967,3.1827827,4.2474658,-3.3963821,-2.1527016|PG=C01 [X(C4H10F1 O2P1)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 14 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:46:34 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" ------------- Sarin Attempt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.7981946338,-3.0425149572,-1.5435123808 P,0,-1.7161957397,-1.9545489208,-1.1447214379 F,0,-1.0435281245,-0.9411628053,-0.1048715445 C,0,-3.2439402077,-2.3951703674,-0.2964459953 H,0,-3.8277705503,-1.5007679822,-0.0702823947 H,0,-3.8278331044,-3.0594324874,-0.9365016133 H,0,-2.9995837211,-2.9172888404,0.6310412995 O,0,-2.2350575215,-0.9775666901,-2.3071576993 C,0,-1.3750999723,-0.6620935383,-3.4558354958 H,0,-0.721362659,-1.5251024832,-3.6180062165 C,0,-2.3042645979,-0.4768804922,-4.6451154577 H,0,-2.9971589589,0.3515554946,-4.4675633477 H,0,-1.7215592268,-0.2531767998,-5.5440058498 H,0,-2.8861258186,-1.3840678604,-4.8274279738 C,0,-0.5465124876,0.5744147267,-3.1300412774 H,0,-1.1990532488,1.4278030267,-2.9208690604 H,0,0.0899948619,0.4048390164,-2.2578303096 H,0,0.0965950407,0.8297554601,-3.9783543652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4783 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.6002 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.8021 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.6047 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.092 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.4692 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(9,15) 1.5237 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.093 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 112.3535 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 118.2593 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 116.9649 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 101.8481 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 102.773 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 102.4583 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 110.5204 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 109.0385 calculate D2E/DX2 analytically ! ! A9 A(2,4,7) 109.0858 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 109.5058 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.5969 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.0689 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 120.5204 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 107.2224 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 106.2597 calculate D2E/DX2 analytically ! ! A16 A(8,9,15) 108.9888 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 110.1861 calculate D2E/DX2 analytically ! ! A18 A(10,9,15) 110.2841 calculate D2E/DX2 analytically ! ! A19 A(11,9,15) 113.6214 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 110.62 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 109.9969 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 110.7719 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 108.3978 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 108.5575 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 108.4272 calculate D2E/DX2 analytically ! ! A26 A(9,15,16) 110.4512 calculate D2E/DX2 analytically ! ! A27 A(9,15,17) 111.1864 calculate D2E/DX2 analytically ! ! A28 A(9,15,18) 110.0631 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 108.4013 calculate D2E/DX2 analytically ! ! A30 A(16,15,18) 108.4506 calculate D2E/DX2 analytically ! ! A31 A(17,15,18) 108.2073 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,5) -179.4643 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,6) -59.0455 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,7) 59.9744 calculate D2E/DX2 analytically ! ! D4 D(3,2,4,5) 56.8974 calculate D2E/DX2 analytically ! ! D5 D(3,2,4,6) 177.3161 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,7) -63.664 calculate D2E/DX2 analytically ! ! D7 D(8,2,4,5) -49.2255 calculate D2E/DX2 analytically ! ! D8 D(8,2,4,6) 71.1933 calculate D2E/DX2 analytically ! ! D9 D(8,2,4,7) -169.7869 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -32.6267 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,9) 90.9376 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,9) -163.6545 calculate D2E/DX2 analytically ! ! D13 D(2,8,9,10) 29.5066 calculate D2E/DX2 analytically ! ! D14 D(2,8,9,11) 147.3288 calculate D2E/DX2 analytically ! ! D15 D(2,8,9,15) -89.8671 calculate D2E/DX2 analytically ! ! D16 D(8,9,11,12) 61.1559 calculate D2E/DX2 analytically ! ! D17 D(8,9,11,13) -179.1229 calculate D2E/DX2 analytically ! ! D18 D(8,9,11,14) -59.2685 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,12) 176.9941 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,13) -63.2847 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,14) 56.5697 calculate D2E/DX2 analytically ! ! D22 D(15,9,11,12) -58.678 calculate D2E/DX2 analytically ! ! D23 D(15,9,11,13) 61.0432 calculate D2E/DX2 analytically ! ! D24 D(15,9,11,14) -179.1024 calculate D2E/DX2 analytically ! ! D25 D(8,9,15,16) -59.8742 calculate D2E/DX2 analytically ! ! D26 D(8,9,15,17) 60.515 calculate D2E/DX2 analytically ! ! D27 D(8,9,15,18) -179.5964 calculate D2E/DX2 analytically ! ! D28 D(10,9,15,16) -177.3262 calculate D2E/DX2 analytically ! ! D29 D(10,9,15,17) -56.937 calculate D2E/DX2 analytically ! ! D30 D(10,9,15,18) 62.9516 calculate D2E/DX2 analytically ! ! D31 D(11,9,15,16) 58.3988 calculate D2E/DX2 analytically ! ! D32 D(11,9,15,17) 178.788 calculate D2E/DX2 analytically ! ! D33 D(11,9,15,18) -61.3234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798195 -3.042515 -1.543512 2 15 0 -1.716196 -1.954549 -1.144721 3 9 0 -1.043528 -0.941163 -0.104872 4 6 0 -3.243940 -2.395170 -0.296446 5 1 0 -3.827771 -1.500768 -0.070282 6 1 0 -3.827833 -3.059432 -0.936502 7 1 0 -2.999584 -2.917289 0.631041 8 8 0 -2.235058 -0.977567 -2.307158 9 6 0 -1.375100 -0.662094 -3.455835 10 1 0 -0.721363 -1.525102 -3.618006 11 6 0 -2.304265 -0.476880 -4.645115 12 1 0 -2.997159 0.351555 -4.467563 13 1 0 -1.721559 -0.253177 -5.544006 14 1 0 -2.886126 -1.384068 -4.827428 15 6 0 -0.546512 0.574415 -3.130041 16 1 0 -1.199053 1.427803 -2.920869 17 1 0 0.089995 0.404839 -2.257830 18 1 0 0.096595 0.829755 -3.978354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.478320 0.000000 3 F 2.558429 1.600225 0.000000 4 C 2.820621 1.802144 2.644362 0.000000 5 H 3.704824 2.412278 2.840134 1.091771 0.000000 6 H 3.089896 2.392308 3.595974 1.091717 1.783191 7 H 3.096850 2.393175 2.876247 1.092040 1.784455 8 O 2.629019 1.604671 2.504223 2.659024 2.795369 9 C 3.107444 2.669838 3.378872 4.059293 4.263911 10 H 2.571375 2.700232 3.575876 4.260655 4.715581 11 C 4.297752 3.844748 4.734853 4.844972 4.929352 12 H 4.990514 4.242672 4.951856 5.000362 4.843253 13 H 4.963563 4.716821 5.524240 5.868787 5.996187 14 H 4.230131 3.905959 5.088602 4.656196 4.850850 15 C 3.957600 3.421303 3.419891 4.911600 4.943194 16 H 4.694842 3.855184 3.683209 5.067967 4.859272 17 H 3.630892 3.173019 2.780616 4.775165 4.874996 18 H 4.660856 4.366696 4.409070 5.925856 6.008745 6 7 8 9 10 6 H 0.000000 7 H 1.778593 0.000000 8 O 2.958006 3.602782 0.000000 9 C 4.255605 4.942410 1.469187 0.000000 10 H 4.381186 5.018255 2.075907 1.094740 0.000000 11 C 4.769135 5.854647 2.391970 1.520539 2.158541 12 H 4.979283 6.056494 2.648531 2.163828 3.069665 13 H 5.791421 6.845586 3.356428 2.155853 2.515485 14 H 4.339697 5.670849 2.634558 2.164651 2.483705 15 C 5.365028 5.688171 2.436589 1.523697 2.162557 16 H 5.566281 5.893878 2.689935 2.164451 3.071456 17 H 5.394114 5.378439 2.705429 2.172571 2.496608 18 H 6.307122 6.698746 3.390563 2.159751 2.518782 11 12 13 14 15 11 C 0.000000 12 H 1.094501 0.000000 13 H 1.094346 1.775270 0.000000 14 H 1.093064 1.776012 1.774433 0.000000 15 C 2.547619 2.800768 2.809425 3.491499 0.000000 16 H 2.796844 2.604564 3.159043 3.793125 1.094456 17 H 3.494143 3.796877 3.809680 4.319759 1.093000 18 H 2.813538 3.168488 2.632431 3.810323 1.094724 16 17 18 16 H 0.000000 17 H 1.774182 0.000000 18 H 1.776131 1.772230 0.000000 Stoichiometry C4H10FO2P Framework group C1[X(C4H10FO2P)] Deg. of freedom 48 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 8 0 -1.156326 0.066682 1.641983 2 15 0 -1.050879 -0.004672 0.169156 3 9 0 -1.323636 1.408799 -0.529718 4 6 0 -2.192147 -1.081852 -0.716797 5 1 0 -1.997456 -1.045358 -1.790449 6 1 0 -2.066852 -2.105349 -0.358187 7 1 0 -3.215904 -0.757304 -0.518957 8 8 0 0.371299 -0.432405 -0.438646 9 6 0 1.617202 -0.062774 0.246636 10 1 0 1.393409 -0.003836 1.316636 11 6 0 2.601557 -1.190072 -0.022216 12 1 0 2.789489 -1.289827 -1.095838 13 1 0 3.553047 -0.983121 0.477215 14 1 0 2.214039 -2.140802 0.352927 15 6 0 2.084435 1.292104 -0.270714 16 1 0 2.263596 1.248447 -1.349523 17 1 0 1.339377 2.067698 -0.075801 18 1 0 3.017100 1.581700 0.223949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739075 1.1381830 1.0342465 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 318 primitive gaussians, 174 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 525.3708431639 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 174 RedAO= T EigKep= 4.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Comp. Chem. 2\PGobbett_Sarin_Opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699264. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -750.200431404 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 174 NOA= 37 NOB= 37 NVA= 137 NVB= 137 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118594793. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.89D-15 1.75D-09 XBig12= 4.18D+01 1.97D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.89D-15 1.75D-09 XBig12= 8.96D+00 5.50D-01. 54 vectors produced by pass 2 Test12= 8.89D-15 1.75D-09 XBig12= 1.32D-01 4.82D-02. 54 vectors produced by pass 3 Test12= 8.89D-15 1.75D-09 XBig12= 2.66D-04 2.45D-03. 54 vectors produced by pass 4 Test12= 8.89D-15 1.75D-09 XBig12= 2.94D-07 8.84D-05. 29 vectors produced by pass 5 Test12= 8.89D-15 1.75D-09 XBig12= 2.56D-10 1.95D-06. 6 vectors produced by pass 6 Test12= 8.89D-15 1.75D-09 XBig12= 1.81D-13 5.97D-08. 1 vectors produced by pass 7 Test12= 8.89D-15 1.75D-09 XBig12= 1.27D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 57 vectors. Isotropic polarizability for W= 0.000000 66.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (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 -- -77.22912 -24.71077 -19.18156 -19.11182 -10.25881 Alpha occ. eigenvalues -- -10.20891 -10.18775 -10.18587 -6.67751 -4.84266 Alpha occ. eigenvalues -- -4.84054 -4.83798 -1.21225 -1.05558 -0.96611 Alpha occ. eigenvalues -- -0.79749 -0.74694 -0.70154 -0.62715 -0.57451 Alpha occ. eigenvalues -- -0.53242 -0.48516 -0.47085 -0.45733 -0.44561 Alpha occ. eigenvalues -- -0.44035 -0.42713 -0.41863 -0.40486 -0.39832 Alpha occ. eigenvalues -- -0.38943 -0.37189 -0.36186 -0.33510 -0.32252 Alpha occ. eigenvalues -- -0.29445 -0.29311 Alpha virt. eigenvalues -- 0.06422 0.07964 0.09257 0.09750 0.11776 Alpha virt. eigenvalues -- 0.13500 0.13655 0.14770 0.15508 0.15856 Alpha virt. eigenvalues -- 0.17114 0.18250 0.18762 0.18912 0.20335 Alpha virt. eigenvalues -- 0.22885 0.25434 0.32891 0.35522 0.38721 Alpha virt. eigenvalues -- 0.41613 0.48599 0.49630 0.52444 0.52731 Alpha virt. eigenvalues -- 0.56676 0.58158 0.58353 0.61061 0.64649 Alpha virt. eigenvalues -- 0.69393 0.69901 0.72085 0.73653 0.76356 Alpha virt. eigenvalues -- 0.82504 0.83622 0.84952 0.85287 0.86418 Alpha virt. eigenvalues -- 0.87397 0.87493 0.88281 0.89565 0.91359 Alpha virt. eigenvalues -- 0.92635 0.94763 0.96605 0.99721 1.03018 Alpha virt. eigenvalues -- 1.06564 1.09724 1.12329 1.15668 1.21314 Alpha virt. eigenvalues -- 1.21875 1.26776 1.29092 1.32383 1.34577 Alpha virt. eigenvalues -- 1.37468 1.43780 1.46424 1.49915 1.51732 Alpha virt. eigenvalues -- 1.55485 1.58870 1.62165 1.66169 1.72558 Alpha virt. eigenvalues -- 1.77634 1.81641 1.82023 1.82500 1.83952 Alpha virt. eigenvalues -- 1.85031 1.86645 1.87197 1.90303 1.95168 Alpha virt. eigenvalues -- 1.99852 2.00992 2.02145 2.03163 2.03479 Alpha virt. eigenvalues -- 2.04350 2.05595 2.06589 2.06741 2.09045 Alpha virt. eigenvalues -- 2.09591 2.10516 2.11706 2.16480 2.21673 Alpha virt. eigenvalues -- 2.23941 2.27142 2.31891 2.34310 2.34815 Alpha virt. eigenvalues -- 2.37727 2.38200 2.46171 2.55419 2.61967 Alpha virt. eigenvalues -- 2.63218 2.68887 2.70033 2.71882 2.73771 Alpha virt. eigenvalues -- 2.79463 2.79904 2.80598 2.82921 2.87500 Alpha virt. eigenvalues -- 2.87849 2.89540 2.90357 3.00649 3.16110 Alpha virt. eigenvalues -- 3.17643 3.21892 3.31998 3.39744 3.40513 Alpha virt. eigenvalues -- 3.41380 3.45966 3.46894 3.51080 3.52394 Alpha virt. eigenvalues -- 3.83226 3.92563 4.32983 4.41367 4.49715 Alpha virt. eigenvalues -- 4.56171 4.64245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.22912 -24.71077 -19.18156 -19.11182 -10.25881 1 1 O 1S 0.00001 -0.00001 -0.00003 0.99277 0.00005 2 2S -0.00006 -0.00005 -0.00001 0.02576 0.00020 3 2PX -0.00001 0.00001 -0.00001 0.00007 0.00003 4 2PY 0.00001 -0.00002 0.00003 -0.00005 0.00002 5 2PZ 0.00020 -0.00003 -0.00001 -0.00093 0.00002 6 3S 0.00053 0.00039 0.00010 0.01198 -0.00106 7 3PX 0.00002 -0.00002 0.00014 0.00009 -0.00027 8 3PY -0.00001 0.00015 -0.00016 0.00002 -0.00009 9 3PZ -0.00044 -0.00022 -0.00022 -0.00036 0.00005 10 4XX 0.00006 0.00001 -0.00002 -0.00806 0.00013 11 4YY 0.00006 -0.00006 0.00004 -0.00806 0.00012 12 4ZZ -0.00018 0.00004 0.00007 -0.00802 0.00015 13 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 14 4XZ 0.00001 0.00000 -0.00003 -0.00001 0.00002 15 4YZ -0.00002 0.00000 0.00002 -0.00001 0.00002 16 2 P 1S 0.99625 0.00001 0.00001 0.00001 0.00000 17 2S 0.01419 -0.00001 -0.00001 -0.00009 -0.00007 18 2PX 0.00002 0.00003 -0.00006 0.00000 -0.00002 19 2PY 0.00002 -0.00012 0.00003 0.00000 -0.00001 20 2PZ -0.00003 0.00007 0.00004 0.00002 -0.00001 21 3S -0.02711 0.00011 0.00028 0.00085 -0.00021 22 3PX -0.00006 -0.00012 0.00021 0.00001 -0.00003 23 3PY 0.00003 0.00053 -0.00015 -0.00001 0.00007 24 3PZ 0.00000 -0.00035 -0.00024 0.00015 0.00005 25 4S 0.00263 -0.00225 -0.00306 -0.00243 0.00087 26 4PX 0.00015 0.00008 -0.00063 -0.00012 0.00107 27 4PY 0.00000 -0.00079 0.00069 -0.00017 0.00030 28 4PZ 0.00008 0.00081 0.00138 -0.00187 0.00061 29 5XX 0.00946 0.00002 0.00028 -0.00029 0.00005 30 5YY 0.00948 0.00054 -0.00002 -0.00029 -0.00008 31 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34 5YZ 0.12577 35 3 F 1S 1.99300 36 2S 0.95494 37 2PX 1.14832 38 2PY 1.03505 39 2PZ 1.12719 40 3S 0.93663 41 3PX 0.73492 42 3PY 0.62044 43 3PZ 0.70484 44 4XX 0.01140 45 4YY 0.03417 46 4ZZ 0.01538 47 4XY 0.00291 48 4XZ 0.00086 49 4YZ 0.00445 50 4 C 1S 1.99187 51 2S 0.68350 52 2PX 0.71115 53 2PY 0.71293 54 2PZ 0.71699 55 3S 0.66442 56 3PX 0.35733 57 3PY 0.35637 58 3PZ 0.35127 59 4XX -0.00701 60 4YY -0.00717 61 4ZZ -0.00672 62 4XY 0.00407 63 4XZ 0.00304 64 4YZ 0.00353 65 5 H 1S 0.52038 66 2S 0.30789 67 3PX 0.00260 68 3PY 0.00245 69 3PZ 0.00760 70 6 H 1S 0.51987 71 2S 0.30812 72 3PX 0.00256 73 3PY 0.00722 74 3PZ 0.00296 75 7 H 1S 0.51948 76 2S 0.30575 77 3PX 0.00728 78 3PY 0.00293 79 3PZ 0.00256 80 8 O 1S 1.99226 81 2S 0.89671 82 2PX 0.84289 83 2PY 1.06331 84 2PZ 1.02559 85 3S 0.96426 86 3PX 0.40529 87 3PY 0.69398 88 3PZ 0.64088 89 4XX 0.02269 90 4YY -0.01058 91 4ZZ -0.00706 92 4XY 0.00561 93 4XZ 0.00728 94 4YZ 0.00337 95 9 C 1S 1.99234 96 2S 0.70042 97 2PX 0.56493 98 2PY 0.72438 99 2PZ 0.71355 100 3S 0.51910 101 3PX 0.15121 102 3PY 0.20684 103 3PZ 0.25579 104 4XX -0.00045 105 4YY -0.00159 106 4ZZ -0.00286 107 4XY 0.01561 108 4XZ 0.01279 109 4YZ 0.00672 110 10 H 1S 0.53692 111 2S 0.31663 112 3PX 0.00197 113 3PY 0.00224 114 3PZ 0.00769 115 11 C 1S 1.99197 116 2S 0.68823 117 2PX 0.70632 118 2PY 0.70278 119 2PZ 0.71677 120 3S 0.60828 121 3PX 0.28534 122 3PY 0.29170 123 3PZ 0.33203 124 4XX -0.00904 125 4YY -0.00697 126 4ZZ -0.00789 127 4XY 0.00712 128 4XZ 0.00529 129 4YZ 0.00359 130 12 H 1S 0.52890 131 2S 0.34232 132 3PX 0.00245 133 3PY 0.00225 134 3PZ 0.00718 135 13 H 1S 0.52923 136 2S 0.34790 137 3PX 0.00623 138 3PY 0.00240 139 3PZ 0.00339 140 14 H 1S 0.52945 141 2S 0.33811 142 3PX 0.00288 143 3PY 0.00615 144 3PZ 0.00290 145 15 C 1S 1.99197 146 2S 0.68756 147 2PX 0.71561 148 2PY 0.69696 149 2PZ 0.71299 150 3S 0.60930 151 3PX 0.32083 152 3PY 0.26734 153 3PZ 0.32266 154 4XX -0.00995 155 4YY -0.00671 156 4ZZ -0.00737 157 4XY 0.00801 158 4XZ 0.00458 159 4YZ 0.00338 160 16 H 1S 0.52875 161 2S 0.34250 162 3PX 0.00247 163 3PY 0.00214 164 3PZ 0.00725 165 17 H 1S 0.52929 166 2S 0.32925 167 3PX 0.00464 168 3PY 0.00490 169 3PZ 0.00246 170 18 H 1S 0.52899 171 2S 0.34906 172 3PX 0.00605 173 3PY 0.00266 174 3PZ 0.00330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.037177 0.584837 -0.022665 -0.036650 0.000865 -0.001103 2 P 0.584837 12.523314 0.282156 0.271464 -0.005620 -0.016570 3 F -0.022665 0.282156 9.120608 -0.032131 -0.001158 0.000775 4 C -0.036650 0.271464 -0.032131 5.250581 0.364553 0.376719 5 H 0.000865 -0.005620 -0.001158 0.364553 0.529107 -0.024157 6 H -0.001103 -0.016570 0.000775 0.376719 -0.024157 0.525752 7 H -0.001068 -0.021021 -0.000836 0.380193 -0.022956 -0.020693 8 O -0.027083 0.276759 -0.022377 -0.040405 0.000355 0.000007 9 C -0.006077 -0.009737 -0.002765 0.001608 -0.000074 -0.000013 10 H 0.013465 -0.005554 -0.000354 0.000006 -0.000007 -0.000002 11 C 0.000035 -0.001214 -0.000017 -0.000092 -0.000004 0.000007 12 H -0.000001 -0.000116 -0.000001 -0.000006 0.000004 -0.000001 13 H 0.000003 0.000172 0.000000 0.000002 0.000000 0.000000 14 H -0.000012 0.000822 0.000000 -0.000025 -0.000002 0.000010 15 C -0.000586 -0.002957 0.000372 -0.000231 0.000006 0.000000 16 H 0.000005 0.000023 -0.000050 -0.000013 0.000001 0.000000 17 H -0.000208 0.003729 0.002910 -0.000003 0.000002 -0.000001 18 H -0.000007 -0.000008 0.000023 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 O -0.001068 -0.027083 -0.006077 0.013465 0.000035 -0.000001 2 P -0.021021 0.276759 -0.009737 -0.005554 -0.001214 -0.000116 3 F -0.000836 -0.022377 -0.002765 -0.000354 -0.000017 -0.000001 4 C 0.380193 -0.040405 0.001608 0.000006 -0.000092 -0.000006 5 H -0.022956 0.000355 -0.000074 -0.000007 -0.000004 0.000004 6 H -0.020693 0.000007 -0.000013 -0.000002 0.000007 -0.000001 7 H 0.523262 0.001155 -0.000034 0.000003 0.000000 0.000000 8 O 0.001155 8.296099 0.191132 -0.038720 -0.049182 -0.000426 9 C -0.000034 0.191132 4.709215 0.388018 0.383663 -0.029838 10 H 0.000003 -0.038720 0.388018 0.605939 -0.044651 0.005278 11 C 0.000000 -0.049182 0.383663 -0.044651 4.962103 0.379362 12 H 0.000000 -0.000426 -0.029838 0.005278 0.379362 0.589884 13 H 0.000000 0.003215 -0.027830 -0.000728 0.368688 -0.028502 14 H 0.000000 0.000626 -0.025878 -0.004738 0.378089 -0.030289 15 C 0.000003 -0.046509 0.372027 -0.052527 -0.057133 -0.007584 16 H 0.000000 0.000102 -0.030136 0.005505 -0.007496 0.005327 17 H 0.000001 -0.001578 -0.026456 -0.004878 0.004651 -0.000046 18 H 0.000000 0.003309 -0.028020 -0.000615 -0.001273 0.000062 13 14 15 16 17 18 1 O 0.000003 -0.000012 -0.000586 0.000005 -0.000208 -0.000007 2 P 0.000172 0.000822 -0.002957 0.000023 0.003729 -0.000008 3 F 0.000000 0.000000 0.000372 -0.000050 0.002910 0.000023 4 C 0.000002 -0.000025 -0.000231 -0.000013 -0.000003 0.000001 5 H 0.000000 -0.000002 0.000006 0.000001 0.000002 0.000000 6 H 0.000000 0.000010 0.000000 0.000000 -0.000001 0.000000 7 H 0.000000 0.000000 0.000003 0.000000 0.000001 0.000000 8 O 0.003215 0.000626 -0.046509 0.000102 -0.001578 0.003309 9 C -0.027830 -0.025878 0.372027 -0.030136 -0.026456 -0.028020 10 H -0.000728 -0.004738 -0.052527 0.005505 -0.004878 -0.000615 11 C 0.368688 0.378089 -0.057133 -0.007496 0.004651 -0.001273 12 H -0.028502 -0.030289 -0.007584 0.005327 -0.000046 0.000062 13 H 0.600727 -0.026961 -0.001005 0.000075 -0.000022 0.001305 14 H -0.026961 0.583144 0.005006 -0.000045 -0.000197 -0.000063 15 C -0.001005 0.005006 4.983293 0.377887 0.380919 0.366182 16 H 0.000075 -0.000045 0.377887 0.590106 -0.029766 -0.028415 17 H -0.000022 -0.000197 0.380919 -0.029766 0.567265 -0.025778 18 H 0.001305 -0.000063 0.366182 -0.028415 -0.025778 0.603366 Mulliken charges: 1 1 O -0.540927 2 P 1.119522 3 F -0.324490 4 C -0.535572 5 H 0.159085 6 H 0.159270 7 H 0.161991 8 O -0.546478 9 C 0.141194 10 H 0.134559 11 C -0.315537 12 H 0.116894 13 H 0.110861 14 H 0.120514 15 C -0.317164 16 H 0.116890 17 H 0.129457 18 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.540927 2 P 1.119522 3 F -0.324490 4 C -0.055226 8 O -0.546478 9 C 0.275754 11 C 0.032732 15 C 0.039112 APT charges: 1 1 O -0.801500 2 P 2.097284 3 F -0.642054 4 C -0.266278 5 H 0.035296 6 H 0.046225 7 H 0.041231 8 O -1.089579 9 C 0.631717 10 H -0.028040 11 C 0.017560 12 H -0.006094 13 H -0.010771 14 H -0.008398 15 C -0.005175 16 H -0.004449 17 H 0.002868 18 H -0.009844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.801500 2 P 2.097284 3 F -0.642054 4 C -0.143526 8 O -1.089579 9 C 0.603677 11 C -0.007703 15 C -0.016599 Electronic spatial extent (au): = 1272.0787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2520 Y= -1.4060 Z= -2.2638 Tot= 2.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6747 YY= -54.0288 ZZ= -60.0971 XY= 3.6140 XZ= 5.2508 YZ= 0.4233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2588 YY= -0.0953 ZZ= -6.1636 XY= 3.6140 XZ= 5.2508 YZ= 0.4233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1874 YYY= 3.6081 ZZZ= -13.6875 XYY= -4.5138 XXY= -2.8406 XXZ= -5.0000 XZZ= 2.8044 YZZ= 1.6457 YYZ= 1.2325 XYZ= -1.6168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.3618 YYYY= -333.0644 ZZZZ= -227.2455 XXXY= -2.9445 XXXZ= 15.2995 YYYX= -6.1725 YYYZ= -4.8917 ZZZX= 14.3342 ZZZY= -3.3501 XXYY= -232.1493 XXZZ= -217.8373 YYZZ= -94.3685 XXYZ= 1.9086 YYXZ= 0.1334 ZZXY= -2.8477 N-N= 5.253708431639D+02 E-N=-2.820525733401D+03 KE= 7.452491340430D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.229122 106.045872 2 O -24.710771 37.079357 3 O -19.181558 29.024132 4 O -19.111817 29.029111 5 O -10.258806 15.891084 6 O -10.208908 15.880973 7 O -10.187748 15.882454 8 O -10.185872 15.882394 9 O -6.677508 15.696221 10 O -4.842658 14.711675 11 O -4.840541 14.709011 12 O -4.837979 14.711655 13 O -1.212248 3.688879 14 O -1.055582 2.620463 15 O -0.966109 2.858412 16 O -0.797490 1.565456 17 O -0.746945 1.499238 18 O -0.701537 1.358830 19 O -0.627154 1.922121 20 O -0.574515 2.172240 21 O -0.532420 1.998660 22 O -0.485155 1.951996 23 O -0.470853 1.778815 24 O -0.457334 1.640006 25 O -0.445606 1.710207 26 O -0.440352 1.637383 27 O -0.427133 1.590392 28 O -0.418634 1.673395 29 O -0.404856 1.923914 30 O -0.398323 1.048809 31 O -0.389429 1.732350 32 O -0.371892 1.413511 33 O -0.361856 2.007840 34 O -0.335105 1.783692 35 O -0.322522 2.033182 36 O -0.294445 2.164354 37 O -0.293106 2.306485 38 V 0.064223 1.814498 39 V 0.079636 1.940516 40 V 0.092567 1.909307 41 V 0.097504 1.232762 42 V 0.117763 1.482315 43 V 0.134999 0.963847 44 V 0.136550 1.203846 45 V 0.147699 1.655045 46 V 0.155077 1.217988 47 V 0.158558 1.240843 48 V 0.171145 1.885119 49 V 0.182501 0.992304 50 V 0.187625 1.287774 51 V 0.189123 1.275907 52 V 0.203350 1.968679 53 V 0.228850 1.799850 54 V 0.254340 1.613608 55 V 0.328907 1.619853 56 V 0.355224 2.034283 57 V 0.387210 2.181338 58 V 0.416131 2.365472 59 V 0.485989 1.984116 60 V 0.496298 1.820859 61 V 0.524442 1.792997 62 V 0.527309 2.161459 63 V 0.566763 2.039356 64 V 0.581584 2.505535 65 V 0.583535 1.850433 66 V 0.610614 2.114368 67 V 0.646488 2.221055 68 V 0.693928 2.143221 69 V 0.699013 2.346605 70 V 0.720847 2.206367 71 V 0.736530 1.993591 72 V 0.763563 2.400934 73 V 0.825040 2.523579 74 V 0.836224 2.531685 75 V 0.849519 2.435101 76 V 0.852875 2.418713 77 V 0.864185 2.454140 78 V 0.873966 2.400615 79 V 0.874927 2.543236 80 V 0.882809 2.416006 81 V 0.895655 2.646981 82 V 0.913592 2.428606 83 V 0.926352 2.633157 84 V 0.947630 2.631605 85 V 0.966051 2.749165 86 V 0.997208 2.557858 87 V 1.030177 2.929327 88 V 1.065640 3.068797 89 V 1.097243 3.141417 90 V 1.123293 3.400347 91 V 1.156676 3.886008 92 V 1.213141 3.230685 93 V 1.218749 2.918745 94 V 1.267762 3.219993 95 V 1.290916 3.158599 96 V 1.323834 2.760626 97 V 1.345767 3.679346 98 V 1.374681 2.600955 99 V 1.437797 3.244074 100 V 1.464245 3.287293 101 V 1.499152 2.880608 102 V 1.517321 2.656849 103 V 1.554850 2.691626 104 V 1.588697 2.924430 105 V 1.621648 2.754461 106 V 1.661686 2.924479 107 V 1.725577 2.891420 108 V 1.776340 2.919529 109 V 1.816405 2.872776 110 V 1.820234 2.990104 111 V 1.824999 3.001657 112 V 1.839524 2.980093 113 V 1.850310 3.107900 114 V 1.866453 3.376146 115 V 1.871972 3.039516 116 V 1.903026 3.229766 117 V 1.951679 3.249541 118 V 1.998520 3.305809 119 V 2.009918 2.849342 120 V 2.021450 3.363650 121 V 2.031626 2.932902 122 V 2.034790 2.968156 123 V 2.043499 3.125597 124 V 2.055946 3.284818 125 V 2.065892 3.278024 126 V 2.067412 3.183120 127 V 2.090446 3.415068 128 V 2.095911 3.241429 129 V 2.105164 3.264164 130 V 2.117061 3.382384 131 V 2.164802 3.328450 132 V 2.216726 3.481365 133 V 2.239407 3.489536 134 V 2.271420 3.500129 135 V 2.318915 3.379182 136 V 2.343097 3.455637 137 V 2.348147 3.406333 138 V 2.377269 3.498840 139 V 2.382004 3.302983 140 V 2.461710 3.605627 141 V 2.554189 4.200292 142 V 2.619673 3.583836 143 V 2.632177 3.920689 144 V 2.688869 3.821303 145 V 2.700333 3.728145 146 V 2.718822 3.817595 147 V 2.737708 4.389457 148 V 2.794630 4.115599 149 V 2.799037 4.000900 150 V 2.805975 3.929476 151 V 2.829213 4.503048 152 V 2.874997 4.192383 153 V 2.878486 4.883471 154 V 2.895397 4.081200 155 V 2.903570 4.098592 156 V 3.006494 4.412329 157 V 3.161096 5.007084 158 V 3.176428 4.857816 159 V 3.218922 4.917877 160 V 3.319976 4.950312 161 V 3.397439 5.129644 162 V 3.405125 5.106828 163 V 3.413798 5.062639 164 V 3.459664 5.243301 165 V 3.468935 5.086373 166 V 3.510799 5.358870 167 V 3.523941 10.035176 168 V 3.832256 10.444187 169 V 3.925633 10.613305 170 V 4.329830 10.176206 171 V 4.413669 9.987572 172 V 4.497147 10.246767 173 V 4.561709 12.589036 174 V 4.642449 10.344244 Total kinetic energy from orbitals= 7.452491340430D+02 Exact polarizability: 77.221 2.154 61.985 1.381 0.852 60.572 Approx polarizability: 91.921 0.413 83.519 0.317 1.180 94.227 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Sarin Attempt Storage needed: 91992 in NPA, 121969 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -18.89651 2 O 1 S Val( 2S) 1.82488 -0.95821 3 O 1 S Ryd( 3S) 0.00142 1.90567 4 O 1 S Ryd( 4S) 0.00001 3.76767 5 O 1 px Val( 2p) 1.78533 -0.25585 6 O 1 px Ryd( 3p) 0.00054 1.12369 7 O 1 py Val( 2p) 1.77246 -0.25494 8 O 1 py Ryd( 3p) 0.00057 1.10293 9 O 1 pz Val( 2p) 1.65686 -0.33972 10 O 1 pz Ryd( 3p) 0.00031 1.01972 11 O 1 dxy Ryd( 3d) 0.00009 1.83674 12 O 1 dxz Ryd( 3d) 0.00520 1.99530 13 O 1 dyz Ryd( 3d) 0.00529 1.98856 14 O 1 dx2y2 Ryd( 3d) 0.00009 1.84306 15 O 1 dz2 Ryd( 3d) 0.00956 2.24647 16 P 2 S Cor( 1S) 2.00000 -76.05167 17 P 2 S Cor( 2S) 1.99908 -7.71387 18 P 2 S Val( 3S) 0.82602 -0.29964 19 P 2 S Ryd( 4S) 0.00243 0.59299 20 P 2 S Ryd( 5S) 0.00032 3.25346 21 P 2 px Cor( 2p) 1.99983 -4.83107 22 P 2 px Val( 3p) 0.57812 -0.01902 23 P 2 px Ryd( 4p) 0.00703 0.43896 24 P 2 py Cor( 2p) 1.99986 -4.83363 25 P 2 py Val( 3p) 0.55496 -0.04304 26 P 2 py Ryd( 4p) 0.00879 0.39170 27 P 2 pz Cor( 2p) 1.99985 -4.82615 28 P 2 pz Val( 3p) 0.49092 0.03473 29 P 2 pz Ryd( 4p) 0.01214 0.44352 30 P 2 dxy Ryd( 3d) 0.01710 0.82197 31 P 2 dxz Ryd( 3d) 0.02738 0.90179 32 P 2 dyz Ryd( 3d) 0.02755 0.89392 33 P 2 dx2y2 Ryd( 3d) 0.01262 0.86254 34 P 2 dz2 Ryd( 3d) 0.01595 1.04935 35 F 3 S Cor( 1S) 1.99997 -24.48856 36 F 3 S Val( 2S) 1.90747 -1.30660 37 F 3 S Ryd( 3S) 0.00100 2.05961 38 F 3 S Ryd( 4S) 0.00009 4.15634 39 F 3 px Val( 2p) 1.93702 -0.42038 40 F 3 px Ryd( 3p) 0.00025 1.42739 41 F 3 py Val( 2p) 1.81173 -0.45235 42 F 3 py Ryd( 3p) 0.00013 1.69158 43 F 3 pz Val( 2p) 1.90882 -0.42582 44 F 3 pz Ryd( 3p) 0.00013 1.49702 45 F 3 dxy Ryd( 3d) 0.00147 1.95782 46 F 3 dxz Ryd( 3d) 0.00041 1.87876 47 F 3 dyz Ryd( 3d) 0.00185 2.13921 48 F 3 dx2y2 Ryd( 3d) 0.00161 2.09521 49 F 3 dz2 Ryd( 3d) 0.00086 1.92385 50 C 4 S Cor( 1S) 1.99940 -10.09125 51 C 4 S Val( 2S) 1.23278 -0.36940 52 C 4 S Ryd( 3S) 0.00123 1.20319 53 C 4 S Ryd( 4S) 0.00002 4.21499 54 C 4 px Val( 2p) 1.29371 -0.16002 55 C 4 px Ryd( 3p) 0.00187 0.62444 56 C 4 py Val( 2p) 1.29246 -0.15823 57 C 4 py Ryd( 3p) 0.00196 0.62175 58 C 4 pz Val( 2p) 1.29292 -0.14873 59 C 4 pz Ryd( 3p) 0.00173 0.63121 60 C 4 dxy Ryd( 3d) 0.00039 2.16256 61 C 4 dxz Ryd( 3d) 0.00031 2.09726 62 C 4 dyz Ryd( 3d) 0.00035 2.13722 63 C 4 dx2y2 Ryd( 3d) 0.00051 2.34476 64 C 4 dz2 Ryd( 3d) 0.00066 2.45123 65 H 5 S Val( 1S) 0.72247 0.07074 66 H 5 S Ryd( 2S) 0.00079 0.63118 67 H 5 px Ryd( 2p) 0.00011 2.30012 68 H 5 py Ryd( 2p) 0.00010 2.27578 69 H 5 pz Ryd( 2p) 0.00035 2.97125 70 H 6 S Val( 1S) 0.72143 0.07090 71 H 6 S Ryd( 2S) 0.00054 0.63453 72 H 6 px Ryd( 2p) 0.00011 2.29011 73 H 6 py Ryd( 2p) 0.00035 2.90803 74 H 6 pz Ryd( 2p) 0.00011 2.35439 75 H 7 S Val( 1S) 0.72117 0.07123 76 H 7 S Ryd( 2S) 0.00055 0.63998 77 H 7 px Ryd( 2p) 0.00035 2.90684 78 H 7 py Ryd( 2p) 0.00011 2.33958 79 H 7 pz Ryd( 2p) 0.00009 2.30234 80 O 8 S Cor( 1S) 1.99980 -18.99160 81 O 8 S Val( 2S) 1.69336 -0.94127 82 O 8 S Ryd( 3S) 0.00250 1.53732 83 O 8 S Ryd( 4S) 0.00007 3.74067 84 O 8 px Val( 2p) 1.50373 -0.37077 85 O 8 px Ryd( 3p) 0.00136 1.35325 86 O 8 py Val( 2p) 1.85434 -0.33779 87 O 8 py Ryd( 3p) 0.00168 1.11905 88 O 8 pz Val( 2p) 1.80758 -0.34424 89 O 8 pz Ryd( 3p) 0.00124 1.13483 90 O 8 dxy Ryd( 3d) 0.00060 2.15163 91 O 8 dxz Ryd( 3d) 0.00076 2.40011 92 O 8 dyz Ryd( 3d) 0.00126 1.96155 93 O 8 dx2y2 Ryd( 3d) 0.00074 2.35508 94 O 8 dz2 Ryd( 3d) 0.00136 1.99000 95 C 9 S Cor( 1S) 1.99914 -10.13460 96 C 9 S Val( 2S) 0.97368 -0.24621 97 C 9 S Ryd( 3S) 0.00186 1.32522 98 C 9 S Ryd( 4S) 0.00005 4.36302 99 C 9 px Val( 2p) 0.78189 -0.08364 100 C 9 px Ryd( 3p) 0.00180 0.70724 101 C 9 py Val( 2p) 1.02227 -0.09259 102 C 9 py Ryd( 3p) 0.00322 0.65751 103 C 9 pz Val( 2p) 1.11952 -0.09439 104 C 9 pz Ryd( 3p) 0.00370 0.78277 105 C 9 dxy Ryd( 3d) 0.00137 2.24283 106 C 9 dxz Ryd( 3d) 0.00138 2.19262 107 C 9 dyz Ryd( 3d) 0.00063 2.08829 108 C 9 dx2y2 Ryd( 3d) 0.00140 2.16936 109 C 9 dz2 Ryd( 3d) 0.00139 2.44400 110 H 10 S Val( 1S) 0.74863 0.09617 111 H 10 S Ryd( 2S) 0.00283 0.67074 112 H 10 px Ryd( 2p) 0.00013 2.38439 113 H 10 py Ryd( 2p) 0.00010 2.39736 114 H 10 pz Ryd( 2p) 0.00042 2.98915 115 C 11 S Cor( 1S) 1.99940 -10.05508 116 C 11 S Val( 2S) 1.10921 -0.27088 117 C 11 S Ryd( 3S) 0.00057 1.24789 118 C 11 S Ryd( 4S) 0.00002 4.34152 119 C 11 px Val( 2p) 1.17593 -0.08910 120 C 11 px Ryd( 3p) 0.00176 0.60837 121 C 11 py Val( 2p) 1.16333 -0.08858 122 C 11 py Ryd( 3p) 0.00197 0.61740 123 C 11 pz Val( 2p) 1.24902 -0.09161 124 C 11 pz Ryd( 3p) 0.00143 0.64556 125 C 11 dxy Ryd( 3d) 0.00062 2.31989 126 C 11 dxz Ryd( 3d) 0.00048 2.27659 127 C 11 dyz Ryd( 3d) 0.00031 2.16914 128 C 11 dx2y2 Ryd( 3d) 0.00055 2.27315 129 C 11 dz2 Ryd( 3d) 0.00078 2.46267 130 H 12 S Val( 1S) 0.75933 0.07850 131 H 12 S Ryd( 2S) 0.00133 0.65547 132 H 12 px Ryd( 2p) 0.00009 2.35965 133 H 12 py Ryd( 2p) 0.00008 2.33279 134 H 12 pz Ryd( 2p) 0.00034 2.98215 135 H 13 S Val( 1S) 0.75590 0.07417 136 H 13 S Ryd( 2S) 0.00064 0.65031 137 H 13 px Ryd( 2p) 0.00030 2.83885 138 H 13 py Ryd( 2p) 0.00009 2.34310 139 H 13 pz Ryd( 2p) 0.00014 2.47128 140 H 14 S Val( 1S) 0.75151 0.08539 141 H 14 S Ryd( 2S) 0.00099 0.64708 142 H 14 px Ryd( 2p) 0.00012 2.41036 143 H 14 py Ryd( 2p) 0.00028 2.84173 144 H 14 pz Ryd( 2p) 0.00011 2.41392 145 C 15 S Cor( 1S) 1.99940 -10.05334 146 C 15 S Val( 2S) 1.11118 -0.27029 147 C 15 S Ryd( 3S) 0.00054 1.26202 148 C 15 S Ryd( 4S) 0.00002 4.33027 149 C 15 px Val( 2p) 1.23640 -0.09084 150 C 15 px Ryd( 3p) 0.00205 0.66189 151 C 15 py Val( 2p) 1.12414 -0.08636 152 C 15 py Ryd( 3p) 0.00183 0.58821 153 C 15 pz Val( 2p) 1.23479 -0.08980 154 C 15 pz Ryd( 3p) 0.00122 0.63645 155 C 15 dxy Ryd( 3d) 0.00069 2.38837 156 C 15 dxz Ryd( 3d) 0.00045 2.26746 157 C 15 dyz Ryd( 3d) 0.00029 2.13068 158 C 15 dx2y2 Ryd( 3d) 0.00048 2.24636 159 C 15 dz2 Ryd( 3d) 0.00084 2.48798 160 H 16 S Val( 1S) 0.75899 0.08025 161 H 16 S Ryd( 2S) 0.00144 0.65700 162 H 16 px Ryd( 2p) 0.00008 2.36137 163 H 16 py Ryd( 2p) 0.00008 2.32254 164 H 16 pz Ryd( 2p) 0.00034 2.99008 165 H 17 S Val( 1S) 0.74877 0.09040 166 H 17 S Ryd( 2S) 0.00135 0.68256 167 H 17 px Ryd( 2p) 0.00020 2.65394 168 H 17 py Ryd( 2p) 0.00023 2.67841 169 H 17 pz Ryd( 2p) 0.00008 2.35201 170 H 18 S Val( 1S) 0.75619 0.07515 171 H 18 S Ryd( 2S) 0.00075 0.65123 172 H 18 px Ryd( 2p) 0.00028 2.83013 173 H 18 py Ryd( 2p) 0.00011 2.37064 174 H 18 pz Ryd( 2p) 0.00013 2.46128 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.06252 1.99990 7.03954 0.02308 9.06252 P 2 2.42006 9.99862 2.45002 0.13130 12.57994 F 3 -0.57281 1.99997 7.56503 0.00781 9.57281 C 4 -1.12030 1.99940 5.11188 0.00902 7.12030 H 5 0.27617 0.00000 0.72247 0.00135 0.72383 H 6 0.27747 0.00000 0.72143 0.00110 0.72253 H 7 0.27773 0.00000 0.72117 0.00110 0.72227 O 8 -0.87038 1.99980 6.85901 0.01156 8.87038 C 9 0.08670 1.99914 3.89735 0.01681 5.91330 H 10 0.24789 0.00000 0.74863 0.00348 0.75211 C 11 -0.70539 1.99940 4.69749 0.00851 6.70539 H 12 0.23884 0.00000 0.75933 0.00184 0.76116 H 13 0.24293 0.00000 0.75590 0.00117 0.75707 H 14 0.24699 0.00000 0.75151 0.00150 0.75301 C 15 -0.71433 1.99940 4.70651 0.00841 6.71433 H 16 0.23906 0.00000 0.75899 0.00195 0.76094 H 17 0.24936 0.00000 0.74877 0.00186 0.75064 H 18 0.24254 0.00000 0.75619 0.00128 0.75746 ======================================================================= * Total * 0.00000 23.99563 49.77122 0.23315 74.00000 Natural Population -------------------------------------------------------- Core 23.99563 ( 99.9818% of 24) Valence 49.77122 ( 99.5424% of 50) Natural Minimal Basis 73.76685 ( 99.6849% of 74) Natural Rydberg Basis 0.23315 ( 0.3151% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.82)2p( 5.21)3d( 0.02) P 2 [core]3S( 0.83)3p( 1.62)3d( 0.10)4p( 0.03) F 3 [core]2S( 1.91)2p( 5.66)3d( 0.01) C 4 [core]2S( 1.23)2p( 3.88)3p( 0.01) H 5 1S( 0.72) H 6 1S( 0.72) H 7 1S( 0.72) O 8 [core]2S( 1.69)2p( 5.17) C 9 [core]2S( 0.97)2p( 2.92)3p( 0.01)3d( 0.01) H 10 1S( 0.75) C 11 [core]2S( 1.11)2p( 3.59)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.75) C 15 [core]2S( 1.11)2p( 3.60)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.75) H 18 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 72.57282 1.42718 12 20 0 5 4 5 0.08 2(2) 1.90 72.57282 1.42718 12 20 0 5 4 5 0.08 3(1) 1.80 73.01181 0.98819 12 19 0 6 0 4 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 23.99562 ( 99.982% of 24) Valence Lewis 49.01619 ( 98.032% of 50) ================== ============================ Total Lewis 73.01181 ( 98.665% of 74) ----------------------------------------------------- Valence non-Lewis 0.87448 ( 1.182% of 74) Rydberg non-Lewis 0.11371 ( 0.154% of 74) ================== ============================ Total non-Lewis 0.98819 ( 1.335% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95008) BD ( 1) O 1 - P 2 ( 78.01%) 0.8832* O 1 s( 27.63%)p 2.60( 71.83%)d 0.02( 0.53%) 0.0000 -0.5253 0.0202 0.0003 -0.1018 0.0003 -0.3220 0.0006 0.7773 0.0075 -0.0016 0.0115 0.0136 -0.0022 -0.0706 ( 21.99%) 0.4690* P 2 s( 25.68%)p 2.48( 63.55%)d 0.42( 10.77%) 0.0000 0.0001 -0.5026 0.0647 -0.0021 0.0001 0.0172 -0.0340 0.0000 -0.2938 -0.1041 -0.0001 -0.7305 0.0568 -0.0515 -0.0490 -0.2934 -0.0560 -0.1159 2. (1.94313) BD ( 2) O 1 - P 2 ( 89.24%) 0.9447* O 1 s( 4.00%)p23.94( 95.68%)d 0.08( 0.32%) 0.0000 -0.1997 0.0084 -0.0003 -0.3623 0.0002 0.8896 -0.0029 0.1849 0.0036 0.0053 0.0211 -0.0494 0.0021 -0.0164 ( 10.76%) 0.3281* P 2 s( 4.71%)p12.59( 59.28%)d 7.65( 36.01%) 0.0000 0.0002 -0.2047 -0.0717 -0.0065 0.0001 -0.2392 -0.0885 -0.0001 0.6070 0.2080 0.0000 -0.3395 0.0278 0.0098 -0.1916 0.5249 0.2019 -0.0838 3. (1.94100) BD ( 3) O 1 - P 2 ( 91.51%) 0.9566* O 1 s( 1.30%)p75.68( 98.41%)d 0.23( 0.29%) 0.0000 -0.1139 0.0053 -0.0001 0.9246 -0.0031 0.3146 -0.0015 0.1738 0.0009 0.0001 -0.0481 -0.0177 0.0047 -0.0169 ( 8.49%) 0.2914* P 2 s( 1.14%)p50.27( 57.17%)d36.65( 41.69%) 0.0000 -0.0002 -0.1029 -0.0277 -0.0027 -0.0005 0.6696 0.2316 -0.0001 0.1976 0.0838 0.0002 -0.1517 0.0259 0.1512 0.5721 0.2079 -0.1293 0.0821 4. (1.91448) BD ( 1) P 2 - F 3 ( 12.60%) 0.3550* P 2 s( 21.02%)p 2.24( 47.16%)d 1.51( 31.81%) 0.0000 0.0002 -0.4552 -0.0530 0.0139 0.0000 0.0915 -0.0333 0.0000 -0.5754 0.2145 0.0000 0.2915 -0.0090 0.0716 -0.0831 0.5015 0.2334 0.0126 ( 87.40%) 0.9349* F 3 s( 27.66%)p 2.61( 72.19%)d 0.01( 0.15%) 0.0000 -0.5259 -0.0058 0.0060 -0.1519 0.0005 0.7452 -0.0045 -0.3788 0.0047 0.0105 -0.0052 0.0254 0.0249 0.0088 5. (1.85239) BD ( 1) P 2 - C 4 ( 30.58%) 0.5530* P 2 s( 26.43%)p 1.86( 49.10%)d 0.93( 24.48%) 0.0000 -0.0003 0.5140 -0.0095 0.0067 -0.0004 -0.3899 0.1278 0.0000 -0.3869 0.1285 0.0001 -0.3941 0.0322 0.1811 0.3346 0.3143 -0.0207 0.0287 ( 69.42%) 0.8332* C 4 s( 23.94%)p 3.18( 76.03%)d 0.00( 0.03%) 0.0002 0.4891 0.0149 -0.0016 0.5544 -0.0111 0.5256 -0.0056 0.4202 -0.0060 0.0108 0.0087 0.0083 0.0003 -0.0025 6. (1.89143) BD ( 1) P 2 - O 8 ( 16.03%) 0.4004* P 2 s( 22.33%)p 2.01( 44.95%)d 1.47( 32.72%) 0.0000 -0.0002 -0.4725 0.0080 0.0052 -0.0002 -0.5726 0.1869 0.0000 0.1387 -0.0559 0.0001 0.2513 -0.0342 0.1369 0.4583 -0.0979 -0.2664 0.1336 ( 83.97%) 0.9163* O 8 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0001 -0.5192 0.0050 0.0028 0.7380 0.0038 -0.2654 0.0035 -0.3389 0.0067 0.0098 0.0134 -0.0100 -0.0034 -0.0012 7. (1.98639) BD ( 1) C 4 - H 5 ( 63.83%) 0.7989* C 4 s( 25.61%)p 2.90( 74.35%)d 0.00( 0.04%) 0.0001 -0.5060 0.0072 -0.0004 -0.1609 0.0068 -0.0361 0.0074 0.8463 0.0075 -0.0022 0.0083 0.0031 -0.0011 -0.0180 ( 36.17%) 0.6014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0022 -0.0010 -0.0218 8. (1.98529) BD ( 1) C 4 - H 6 ( 63.82%) 0.7989* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) 0.0001 -0.5028 0.0068 -0.0004 -0.1057 0.0075 0.8083 0.0099 -0.2864 0.0049 0.0056 -0.0038 0.0124 0.0137 0.0056 ( 36.18%) 0.6015* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0005 -0.0212 0.0056 9. (1.98612) BD ( 1) C 4 - H 7 ( 63.82%) 0.7989* C 4 s( 25.13%)p 2.98( 74.83%)d 0.00( 0.04%) 0.0001 -0.5012 0.0066 -0.0003 0.8093 0.0087 -0.2617 0.0079 -0.1571 0.0057 0.0115 0.0074 -0.0043 -0.0118 0.0090 ( 36.18%) 0.6015* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 -0.0213 0.0045 0.0027 10. (1.98766) BD ( 1) O 8 - C 9 ( 70.48%) 0.8395* O 8 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) -0.0001 0.5697 -0.0002 -0.0005 0.6724 0.0024 0.2281 -0.0022 0.4131 -0.0025 0.0078 0.0135 0.0150 0.0065 0.0049 ( 29.52%) 0.5434* C 9 s( 17.00%)p 4.87( 82.74%)d 0.02( 0.26%) -0.0001 0.4115 -0.0262 -0.0049 -0.7835 -0.0060 -0.2079 -0.0189 -0.4118 -0.0170 0.0177 0.0337 0.0093 0.0315 -0.0105 11. (1.98027) BD ( 1) C 9 - H 10 ( 63.00%) 0.7937* C 9 s( 25.42%)p 2.93( 74.52%)d 0.00( 0.06%) -0.0001 0.5036 0.0243 -0.0002 -0.1904 0.0079 0.0441 -0.0040 0.8407 -0.0136 -0.0014 -0.0105 0.0018 0.0000 0.0226 ( 37.00%) 0.6083* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0062 0.0051 -0.0011 -0.0229 12. (1.98675) BD ( 1) C 9 - C 11 ( 50.59%) 0.7113* C 9 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0108 0.0012 0.5363 -0.0103 -0.6287 -0.0095 -0.1666 0.0091 -0.0177 -0.0059 0.0057 -0.0043 -0.0086 ( 49.41%) 0.7029* C 11 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.05%) 0.0004 0.5292 -0.0103 0.0022 -0.5514 -0.0116 0.6270 0.0013 0.1483 0.0052 -0.0180 -0.0037 0.0047 -0.0025 -0.0099 13. (1.98850) BD ( 1) C 9 - C 15 ( 50.40%) 0.7100* C 9 s( 28.85%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5371 -0.0048 0.0014 0.2433 -0.0025 0.7473 0.0099 -0.3054 0.0061 0.0083 -0.0052 -0.0122 -0.0142 -0.0060 ( 49.60%) 0.7042* C 15 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) 0.0003 0.5275 -0.0092 0.0024 -0.2645 -0.0096 -0.7542 -0.0032 0.2870 0.0053 0.0103 -0.0038 -0.0111 -0.0127 -0.0072 14. (1.98951) BD ( 1) C 11 - H 12 ( 62.08%) 0.7879* C 11 s( 23.99%)p 3.17( 75.97%)d 0.00( 0.05%) 0.0000 -0.4897 -0.0034 0.0006 -0.1498 -0.0078 0.0790 0.0149 0.8548 -0.0057 0.0005 0.0062 -0.0023 -0.0008 -0.0210 ( 37.92%) 0.6158* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0036 -0.0026 -0.0207 15. (1.98201) BD ( 1) C 11 - H 13 ( 62.00%) 0.7874* C 11 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) -0.0001 0.4869 0.0028 -0.0007 0.7600 0.0055 0.1639 -0.0160 0.3971 -0.0048 0.0076 0.0155 0.0045 0.0129 -0.0039 ( 38.00%) 0.6165* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0001 -0.0190 -0.0030 -0.0095 16. (1.98833) BD ( 1) C 11 - H 14 ( 62.35%) 0.7896* C 11 s( 24.27%)p 3.12( 75.68%)d 0.00( 0.05%) 0.0000 -0.4927 -0.0007 0.0006 0.3081 -0.0133 0.7568 0.0010 -0.2981 0.0078 -0.0120 0.0048 0.0119 0.0110 0.0068 ( 37.65%) 0.6136* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0006 -0.0075 -0.0187 0.0069 17. (1.98957) BD ( 1) C 15 - H 16 ( 62.08%) 0.7879* C 15 s( 23.94%)p 3.17( 76.01%)d 0.00( 0.05%) 0.0000 -0.4893 -0.0032 0.0007 -0.1442 -0.0011 0.0355 -0.0174 0.8589 -0.0013 0.0001 0.0064 -0.0025 -0.0006 -0.0209 ( 37.92%) 0.6158* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0030 -0.0002 -0.0210 18. (1.98755) BD ( 1) C 15 - H 17 ( 62.50%) 0.7906* C 15 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0000 -0.4942 -0.0011 0.0006 0.5953 -0.0133 -0.6134 -0.0060 -0.1562 0.0082 0.0180 0.0053 -0.0055 -0.0004 0.0100 ( 37.50%) 0.6124* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0141 0.0158 0.0032 19. (1.98172) BD ( 1) C 15 - H 18 ( 62.01%) 0.7875* C 15 s( 23.78%)p 3.20( 76.17%)d 0.00( 0.05%) -0.0001 0.4876 0.0022 -0.0008 0.7443 -0.0010 0.2294 0.0151 0.3934 -0.0070 0.0074 0.0158 0.0039 0.0128 -0.0036 ( 37.99%) 0.6164* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0182 -0.0067 -0.0090 20. (1.99990) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99908) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0004 0.0000 -0.0002 0.0001 23. (1.99983) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0006 0.0002 -0.0001 0.0001 24. (1.99986) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 25. (1.99985) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0001 0.0000 0.0000 26. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99940) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99980) CR ( 1) O 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99914) CR ( 1) C 9 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99940) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99940) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.97912) LP ( 1) O 1 s( 67.06%)p 0.49( 32.90%)d 0.00( 0.04%) -0.0002 0.8188 0.0116 0.0001 -0.0252 -0.0010 0.0543 0.0000 0.5704 0.0059 0.0002 0.0019 -0.0033 0.0001 -0.0199 33. (1.99085) LP ( 1) F 3 s( 72.14%)p 0.39( 27.85%)d 0.00( 0.01%) -0.0001 0.8493 -0.0045 0.0028 -0.0738 0.0008 0.4856 -0.0038 -0.1929 0.0021 0.0025 -0.0007 0.0058 0.0074 0.0030 34. (1.94628) LP ( 2) F 3 s( 0.20%)p99.99( 99.71%)d 0.45( 0.09%) -0.0001 0.0444 -0.0007 0.0000 -0.4345 -0.0025 -0.4523 -0.0019 -0.7770 -0.0022 0.0088 -0.0098 0.0148 -0.0151 -0.0164 35. (1.94398) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0022 0.0005 -0.0006 0.8841 0.0031 -0.0536 0.0005 -0.4632 -0.0004 -0.0239 0.0090 0.0122 0.0027 -0.0094 36. (1.95156) LP ( 1) O 8 s( 40.30%)p 1.48( 59.63%)d 0.00( 0.06%) -0.0001 0.6348 -0.0016 0.0022 0.0041 0.0021 -0.3531 -0.0014 -0.6867 -0.0022 0.0018 0.0045 -0.0145 0.0115 -0.0158 37. (1.89220) LP ( 2) O 8 s( 0.25%)p99.99( 99.67%)d 0.31( 0.08%) 0.0000 0.0502 -0.0013 0.0000 -0.0506 0.0013 -0.8672 0.0006 0.4921 0.0005 0.0085 -0.0061 -0.0128 0.0124 0.0187 38. (0.00095) RY*( 1) O 1 s( 19.44%)p 4.00( 77.72%)d 0.15( 2.84%) 0.0000 -0.0009 0.4409 0.0079 0.0057 0.5480 0.0069 0.6903 -0.0032 -0.0174 0.0040 0.0683 0.1095 0.0511 0.0954 39. (0.00042) RY*( 2) O 1 s( 56.10%)p 0.67( 37.55%)d 0.11( 6.35%) 0.0000 0.0084 0.7477 -0.0435 -0.0015 -0.6100 -0.0032 0.0357 -0.0362 -0.0270 0.0738 0.0085 -0.0027 0.0370 -0.2379 40. (0.00023) RY*( 3) O 1 s( 2.56%)p21.69( 55.48%)d16.40( 41.96%) 0.0000 0.0173 0.1514 0.0488 0.0089 0.3780 -0.0123 -0.2787 -0.0540 0.5754 0.0319 0.1476 -0.2117 -0.0508 -0.5911 41. (0.00014) RY*( 4) O 1 s( 15.26%)p 4.56( 69.60%)d 0.99( 15.14%) 0.0000 -0.0043 0.3770 -0.1022 0.0110 0.3805 -0.0052 -0.6022 0.0129 -0.4339 0.2268 0.1788 -0.0234 -0.0189 0.2589 42. (0.00006) RY*( 5) O 1 s( 9.51%)p 1.71( 16.28%)d 7.80( 74.20%) 43. (0.00003) RY*( 6) O 1 s( 2.70%)p 1.76( 4.74%)d34.32( 92.56%) 44. (0.00002) RY*( 7) O 1 s( 5.49%)p 6.52( 35.84%)d10.68( 58.67%) 45. (0.00001) RY*( 8) O 1 s( 14.71%)p 0.06( 0.93%)d 5.74( 84.37%) 46. (0.00000) RY*( 9) O 1 s( 71.54%)p 0.01( 0.68%)d 0.39( 27.78%) 47. (0.00001) RY*(10) O 1 s( 2.69%)p 0.88( 2.36%)d35.28( 94.95%) 48. (0.02677) RY*( 1) P 2 s( 0.81%)p39.23( 31.60%)d83.93( 67.60%) 0.0000 0.0000 0.0125 0.0825 -0.0331 0.0000 -0.0332 -0.1368 0.0000 -0.0173 -0.0207 0.0000 0.1371 0.5260 -0.3801 0.2507 0.1071 -0.1245 -0.6646 49. (0.01451) RY*( 2) P 2 s( 1.06%)p16.92( 17.92%)d76.49( 81.02%) 0.0000 0.0000 0.0006 0.1029 -0.0025 0.0000 0.0267 0.1372 0.0000 0.0422 0.2147 0.0000 0.0696 0.3270 0.7900 -0.2209 -0.1951 -0.0186 -0.3144 50. (0.00975) RY*( 3) P 2 s( 0.17%)p42.56( 7.44%)d99.99( 92.38%) 0.0000 0.0000 0.0061 0.0408 -0.0067 0.0000 0.0485 0.2354 0.0000 -0.0519 -0.1048 0.0000 -0.0161 -0.0522 -0.0481 -0.4049 0.3261 -0.8070 -0.0069 51. (0.00593) RY*( 4) P 2 s( 2.56%)p22.52( 57.68%)d15.53( 39.76%) 0.0000 0.0000 -0.0084 0.1385 -0.0798 0.0000 -0.0003 -0.1070 0.0000 0.0047 -0.1376 0.0000 -0.0195 0.7389 -0.0245 -0.0761 0.0633 0.0064 0.6222 52. (0.00352) RY*( 5) P 2 s( 11.44%)p 6.48( 74.15%)d 1.26( 14.42%) 0.0000 0.0000 0.0050 0.3339 -0.0532 0.0000 0.0080 -0.3327 0.0000 -0.0001 0.7904 0.0000 -0.0041 -0.0772 -0.1446 0.0487 -0.1718 -0.2633 0.1484 53. (0.00144) RY*( 6) P 2 s( 25.39%)p 2.27( 57.69%)d 0.67( 16.93%) 0.0000 0.0000 -0.0043 0.4876 -0.1268 0.0000 -0.0336 0.7449 0.0000 0.0196 0.1415 0.0000 0.0100 0.0198 -0.2809 -0.1118 -0.0431 0.2754 -0.0121 54. (0.00042) RY*( 7) P 2 s( 64.34%)p 0.42( 27.00%)d 0.13( 8.65%) 0.0000 0.0000 0.0000 0.7698 0.2254 0.0000 0.0226 -0.3092 0.0000 0.0293 -0.3662 0.0000 0.0121 -0.1970 0.1879 0.0841 0.2021 0.0350 -0.0457 55. (0.00011) RY*( 8) P 2 s( 92.93%)p 0.06( 5.31%)d 0.02( 1.76%) 0.0000 0.0000 0.0023 -0.0826 0.9604 0.0000 -0.0053 0.1394 0.0000 0.0096 0.1338 0.0000 -0.0057 0.1250 -0.1052 -0.0363 -0.0573 0.0032 0.0435 56. (0.00099) RY*( 1) F 3 s( 86.24%)p 0.08( 7.22%)d 0.08( 6.54%) 0.0000 0.0036 0.9210 0.1191 0.0001 -0.0638 -0.0052 -0.1834 0.0018 0.1857 0.0772 0.0165 0.1475 0.1924 0.0193 57. (0.00024) RY*( 2) F 3 s( 0.55%)p99.99( 90.89%)d15.68( 8.56%) 0.0000 0.0009 0.0727 -0.0129 -0.0010 0.9353 -0.0028 0.1745 0.0007 0.0613 0.0143 -0.2577 -0.0204 0.1161 -0.0711 58. (0.00008) RY*( 3) F 3 s( 0.27%)p99.99( 48.38%)d99.99( 51.35%) 59. (0.00005) RY*( 4) F 3 s( 3.96%)p13.82( 54.74%)d10.43( 41.30%) 60. (0.00001) RY*( 5) F 3 s( 95.67%)p 0.03( 2.94%)d 0.01( 1.39%) 61. (0.00001) RY*( 6) F 3 s( 2.89%)p11.13( 32.16%)d22.48( 64.95%) 62. (0.00001) RY*( 7) F 3 s( 0.03%)p99.99( 7.79%)d99.99( 92.18%) 63. (0.00001) RY*( 8) F 3 s( 3.62%)p 6.96( 25.19%)d19.67( 71.19%) 64. (0.00001) RY*( 9) F 3 s( 6.74%)p 3.80( 25.65%)d10.03( 67.61%) 65. (0.00001) RY*(10) F 3 s( 0.03%)p99.99( 5.37%)d99.99( 94.60%) 66. (0.00256) RY*( 1) C 4 s( 6.48%)p14.20( 92.06%)d 0.23( 1.46%) 0.0000 -0.0044 0.2544 0.0090 -0.0014 -0.2944 0.0003 -0.5659 -0.0056 0.7167 -0.0138 -0.0378 -0.0563 -0.0362 -0.0922 67. (0.00194) RY*( 2) C 4 s( 1.91%)p51.24( 97.70%)d 0.21( 0.40%) 0.0000 -0.0013 0.1371 0.0160 -0.0017 -0.7531 -0.0050 0.6255 -0.0026 0.1361 -0.0432 -0.0356 0.0037 0.0259 0.0124 68. (0.00061) RY*( 3) C 4 s( 59.25%)p 0.66( 39.04%)d 0.03( 1.71%) 0.0000 -0.0113 0.7685 0.0419 -0.0078 -0.1612 -0.0074 -0.2511 -0.0055 -0.5489 -0.0291 -0.0790 -0.0984 0.0159 0.0056 69. (0.00021) RY*( 4) C 4 s( 30.96%)p 2.13( 65.82%)d 0.10( 3.22%) 0.0000 0.0229 0.5435 0.1170 -0.0048 0.5480 -0.0080 0.4461 -0.0040 0.3986 -0.0194 0.0672 0.0141 0.1628 0.0241 70. (0.00014) RY*( 5) C 4 s( 0.48%)p 6.02( 2.88%)d99.99( 96.64%) 0.0000 -0.0040 -0.0360 0.0589 0.0022 -0.0922 -0.0070 -0.1420 0.0093 -0.0021 -0.3709 0.3765 0.1899 0.4699 0.6559 71. (0.00009) RY*( 6) C 4 s( 1.51%)p 0.20( 0.30%)d65.01( 98.19%) 72. (0.00003) RY*( 7) C 4 s( 26.63%)p 0.02( 0.56%)d 2.73( 72.81%) 73. (0.00001) RY*( 8) C 4 s( 0.04%)p 5.51( 0.19%)d99.99( 99.77%) 74. (0.00001) RY*( 9) C 4 s( 5.25%)p 0.06( 0.33%)d17.98( 94.42%) 75. (0.00000) RY*(10) C 4 s( 67.52%)p 0.02( 1.24%)d 0.46( 31.24%) 76. (0.00080) RY*( 1) H 5 s( 97.86%)p 0.02( 2.14%) -0.0016 0.9892 0.1054 0.0898 0.0472 77. (0.00014) RY*( 2) H 5 s( 2.11%)p46.31( 97.89%) 0.0036 0.1453 -0.7186 -0.6455 -0.2141 78. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 5 s( 0.07%)p99.99( 99.93%) 80. (0.00056) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0016 0.9760 0.1595 0.0969 0.1122 81. (0.00012) RY*( 2) H 6 s( 4.64%)p20.57( 95.36%) 0.0031 0.2153 -0.6918 -0.3267 -0.6069 82. (0.00007) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 84. (0.00056) RY*( 1) H 7 s( 96.20%)p 0.04( 3.80%) -0.0014 0.9808 0.1025 0.1382 0.0918 85. (0.00012) RY*( 2) H 7 s( 3.71%)p25.99( 96.29%) 0.0038 0.1924 -0.3944 -0.6946 -0.5700 86. (0.00007) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 87. (0.00000) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 88. (0.00319) RY*( 1) O 8 s( 74.99%)p 0.29( 21.53%)d 0.05( 3.48%) 0.0000 0.0079 0.8659 -0.0103 -0.0069 0.2627 -0.0001 0.1068 -0.0005 0.3672 0.0258 0.0479 0.0371 -0.1322 0.1139 89. (0.00199) RY*( 2) O 8 s( 0.21%)p99.99( 92.40%)d35.12( 7.39%) 0.0000 0.0011 0.0358 0.0286 -0.0007 0.1119 0.0000 0.8584 0.0004 -0.4179 0.2153 -0.1100 0.0603 -0.0670 -0.0855 90. (0.00132) RY*( 3) O 8 s( 0.57%)p99.99( 92.46%)d12.13( 6.97%) 0.0000 0.0053 0.0682 -0.0326 0.0004 -0.8848 -0.0018 0.2408 -0.0064 0.2893 0.0956 0.0221 0.1050 -0.0748 0.2084 91. (0.00060) RY*( 4) O 8 s( 24.83%)p 2.81( 69.79%)d 0.22( 5.38%) 0.0000 -0.0055 0.4817 0.1275 0.0032 -0.3419 -0.0015 -0.3349 0.0038 -0.6847 0.0268 -0.0580 -0.0616 0.0931 -0.1931 92. (0.00015) RY*( 5) O 8 s( 2.39%)p 2.07( 4.94%)d38.81( 92.67%) 0.0000 0.0005 0.0611 0.1419 0.0154 -0.0592 -0.0035 0.2137 0.0011 0.0042 -0.9026 -0.2700 -0.0257 0.1948 0.0238 93. (0.00010) RY*( 6) O 8 s( 9.92%)p 0.17( 1.72%)d 8.91( 88.36%) 94. (0.00005) RY*( 7) O 8 s( 3.45%)p 0.50( 1.72%)d27.46( 94.82%) 95. (0.00003) RY*( 8) O 8 s( 22.16%)p 0.59( 12.97%)d 2.93( 64.88%) 96. (0.00001) RY*( 9) O 8 s( 60.97%)p 0.01( 0.54%)d 0.63( 38.48%) 97. (0.00001) RY*(10) O 8 s( 0.53%)p 3.99( 2.13%)d99.99( 97.34%) 98. (0.00399) RY*( 1) C 9 s( 0.47%)p99.99( 95.30%)d 9.00( 4.23%) 0.0000 -0.0099 -0.0476 0.0483 0.0247 0.0448 0.0115 -0.5901 -0.0090 -0.7759 -0.0507 -0.0057 -0.0084 0.0092 0.1988 99. (0.00245) RY*( 2) C 9 s( 7.46%)p10.35( 77.23%)d 2.05( 15.30%) 0.0000 0.0070 0.2731 0.0004 0.0000 0.1424 -0.0175 0.7162 -0.0255 -0.4880 0.1353 -0.0205 0.1692 -0.1221 0.3013 100. (0.00188) RY*( 3) C 9 s( 10.33%)p 8.17( 84.35%)d 0.52( 5.33%) 0.0000 0.0053 0.3200 -0.0292 0.0079 0.8698 -0.0042 -0.2100 -0.0173 0.2062 0.1215 0.1260 0.0460 0.1026 0.1000 101. (0.00112) RY*( 4) C 9 s( 9.12%)p 0.36( 3.30%)d 9.60( 87.57%) 0.0000 0.0035 0.3003 -0.0322 -0.0178 -0.1109 0.0033 -0.0117 -0.0208 0.1409 -0.7371 0.2876 -0.1949 -0.1360 0.4395 102. (0.00099) RY*( 5) C 9 s( 4.40%)p 2.88( 12.69%)d18.83( 82.91%) 0.0000 0.0004 0.2056 -0.0418 -0.0139 -0.1837 -0.0097 -0.2513 -0.0089 0.1722 0.3703 0.0897 0.2301 -0.7756 0.1716 103. (0.00063) RY*( 6) C 9 s( 2.22%)p 1.23( 2.74%)d42.80( 95.04%) 0.0000 0.0055 0.1423 0.0439 -0.0420 0.1560 -0.0131 -0.0165 -0.0260 0.0136 -0.2324 -0.8641 -0.2394 -0.2923 -0.0832 104. (0.00043) RY*( 7) C 9 s( 28.75%)p 0.64( 18.31%)d 1.84( 52.94%) 0.0000 -0.0001 0.5317 -0.0689 0.0084 -0.3717 0.0001 -0.1600 -0.0203 0.1374 0.2955 -0.2697 0.0315 0.5079 0.3323 105. (0.00023) RY*( 8) C 9 s( 0.07%)p 8.51( 0.64%)d99.99( 99.29%) 0.0000 -0.0008 0.0258 -0.0092 -0.0034 -0.0040 0.0195 -0.0681 -0.0032 0.0362 -0.3674 -0.1633 0.9002 0.0852 -0.1169 106. (0.00008) RY*( 9) C 9 s( 45.54%)p 0.10( 4.43%)d 1.10( 50.03%) 107. (0.00001) RY*(10) C 9 s( 91.51%)p 0.02( 1.55%)d 0.08( 6.94%) 108. (0.00286) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) -0.0059 0.9994 0.0255 -0.0173 0.0158 109. (0.00011) RY*( 2) H 10 s( 0.06%)p99.99( 99.94%) 0.0095 0.0218 -0.9788 0.0005 0.2035 110. (0.00010) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) -0.0017 0.0197 -0.0244 0.9920 -0.1220 111. (0.00001) RY*( 4) H 10 s( 0.08%)p99.99( 99.92%) 112. (0.00248) RY*( 1) C 11 s( 3.46%)p25.55( 88.33%)d 2.37( 8.21%) 0.0000 -0.0068 0.1854 0.0119 -0.0102 -0.4814 -0.0131 -0.7238 0.0103 0.3566 -0.0395 -0.0872 0.1045 0.2308 0.0937 113. (0.00168) RY*( 2) C 11 s( 2.17%)p41.06( 88.96%)d 4.09( 8.87%) 0.0000 -0.0030 0.1467 -0.0116 -0.0016 0.6130 0.0057 0.0239 0.0134 0.7163 0.0060 -0.1779 0.1697 -0.0751 0.1504 114. (0.00056) RY*( 3) C 11 s( 50.09%)p 0.90( 44.92%)d 0.10( 4.99%) 0.0000 -0.0068 0.7077 0.0088 -0.0120 0.3869 0.0143 -0.3514 -0.0008 -0.4192 -0.1065 0.0734 -0.0814 -0.1306 -0.0972 115. (0.00019) RY*( 4) C 11 s( 32.73%)p 1.57( 51.42%)d 0.48( 15.85%) 0.0000 0.0117 0.5529 0.1466 0.0166 -0.4747 -0.0069 0.4862 -0.0001 0.2284 -0.1762 -0.1292 0.0160 -0.3221 -0.0822 116. (0.00006) RY*( 5) C 11 s( 12.79%)p 0.65( 8.28%)d 6.17( 78.93%) 117. (0.00001) RY*( 6) C 11 s( 1.34%)p 0.75( 1.00%)d72.96( 97.66%) 118. (0.00001) RY*( 7) C 11 s( 1.15%)p 6.10( 7.01%)d79.87( 91.84%) 119. (0.00000) RY*( 8) C 11 s( 0.73%)p 5.80( 4.24%)d99.99( 95.02%) 120. (0.00000) RY*( 9) C 11 s( 94.28%)p 0.03( 2.52%)d 0.03( 3.20%) 121. (0.00001) RY*(10) C 11 s( 1.28%)p 2.72( 3.48%)d74.46( 95.24%) 122. (0.00135) RY*( 1) H 12 s( 99.16%)p 0.01( 0.84%) -0.0018 0.9958 -0.0754 0.0482 -0.0190 123. (0.00007) RY*( 2) H 12 s( 0.60%)p99.99( 99.40%) 124. (0.00007) RY*( 3) H 12 s( 0.23%)p99.99( 99.77%) 125. (0.00000) RY*( 4) H 12 s( 0.04%)p99.99( 99.96%) 126. (0.00065) RY*( 1) H 13 s( 98.91%)p 0.01( 1.09%) -0.0002 0.9945 -0.0553 0.0717 0.0524 127. (0.00008) RY*( 2) H 13 s( 0.57%)p99.99( 99.43%) 128. (0.00008) RY*( 3) H 13 s( 0.52%)p99.99( 99.48%) 129. (0.00001) RY*( 4) H 13 s( 0.06%)p99.99( 99.94%) 130. (0.00100) RY*( 1) H 14 s( 99.05%)p 0.01( 0.95%) -0.0008 0.9953 -0.0785 0.0514 0.0258 131. (0.00007) RY*( 2) H 14 s( 0.83%)p99.99( 99.17%) 132. (0.00008) RY*( 3) H 14 s( 0.10%)p99.99( 99.90%) 133. (0.00001) RY*( 4) H 14 s( 0.06%)p99.99( 99.94%) 134. (0.00244) RY*( 1) C 15 s( 4.12%)p21.03( 86.62%)d 2.25( 9.26%) 0.0000 -0.0076 0.2027 0.0048 -0.0141 -0.5687 0.0087 0.6119 0.0104 0.4099 0.1644 -0.0918 -0.0928 0.1502 0.1613 135. (0.00164) RY*( 2) C 15 s( 1.69%)p55.15( 93.08%)d 3.10( 5.23%) 0.0000 -0.0033 0.1293 -0.0118 0.0031 0.7643 -0.0081 0.2599 0.0106 0.5281 -0.0645 -0.0705 -0.1318 -0.0067 0.1604 136. (0.00053) RY*( 3) C 15 s( 43.76%)p 1.21( 52.96%)d 0.07( 3.28%) 0.0000 -0.0085 0.6612 0.0172 -0.0062 0.1883 -0.0180 0.4095 0.0015 -0.5710 0.0134 0.0728 0.0668 -0.0854 -0.1248 137. (0.00020) RY*( 4) C 15 s( 37.21%)p 0.94( 35.09%)d 0.74( 27.70%) 0.0000 0.0108 0.6000 0.1091 0.0127 -0.2098 0.0091 -0.4885 0.0017 0.2608 -0.2758 -0.1372 -0.2607 -0.3330 0.0576 138. (0.00011) RY*( 5) C 15 s( 13.82%)p 1.23( 16.93%)d 5.01( 69.25%) 0.0000 0.0067 0.3298 0.1714 -0.0115 0.0575 -0.0004 -0.3099 -0.0088 0.2640 0.5060 0.2226 0.4129 0.4006 -0.2366 139. (0.00000) RY*( 6) C 15 s( 97.60%)p 0.01( 1.45%)d 0.01( 0.95%) 140. (0.00000) RY*( 7) C 15 s( 0.10%)p19.01( 1.89%)d99.99( 98.01%) 141. (0.00001) RY*( 8) C 15 s( 0.08%)p49.84( 3.87%)d99.99( 96.05%) 142. (0.00001) RY*( 9) C 15 s( 0.92%)p 1.95( 1.79%)d99.99( 97.29%) 143. (0.00001) RY*(10) C 15 s( 0.74%)p 8.79( 6.48%)d99.99( 92.78%) 144. (0.00145) RY*( 1) H 16 s( 99.37%)p 0.01( 0.63%) -0.0017 0.9968 -0.0424 -0.0668 -0.0074 145. (0.00007) RY*( 2) H 16 s( 0.19%)p99.99( 99.81%) 146. (0.00007) RY*( 3) H 16 s( 0.45%)p99.99( 99.55%) 147. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 148. (0.00135) RY*( 1) H 17 s( 99.82%)p 0.00( 0.18%) -0.0017 0.9991 0.0072 -0.0367 0.0194 149. (0.00008) RY*( 2) H 17 s( 0.03%)p99.99( 99.97%) 150. (0.00008) RY*( 3) H 17 s( 0.06%)p99.99( 99.94%) 151. (0.00001) RY*( 4) H 17 s( 0.13%)p99.99( 99.87%) 152. (0.00076) RY*( 1) H 18 s( 99.03%)p 0.01( 0.97%) -0.0005 0.9951 -0.0134 -0.0736 0.0641 153. (0.00008) RY*( 2) H 18 s( 0.58%)p99.99( 99.42%) 154. (0.00008) RY*( 3) H 18 s( 0.39%)p99.99( 99.61%) 155. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 156. (0.09623) BD*( 1) O 1 - P 2 ( 21.99%) 0.4690* O 1 s( 27.63%)p 2.60( 71.83%)d 0.02( 0.53%) 0.0000 0.5253 -0.0202 -0.0003 0.1018 -0.0003 0.3220 -0.0006 -0.7773 -0.0075 0.0016 -0.0115 -0.0136 0.0022 0.0706 ( 78.01%) -0.8832* P 2 s( 25.68%)p 2.48( 63.55%)d 0.42( 10.77%) 0.0000 -0.0001 0.5026 -0.0647 0.0021 -0.0001 -0.0172 0.0340 0.0000 0.2938 0.1041 0.0001 0.7305 -0.0568 0.0515 0.0490 0.2934 0.0560 0.1159 157. (0.13981) BD*( 2) O 1 - P 2 ( 10.76%) 0.3281* O 1 s( 4.00%)p23.94( 95.68%)d 0.08( 0.32%) 0.0000 0.1997 -0.0084 0.0003 0.3623 -0.0002 -0.8896 0.0029 -0.1849 -0.0036 -0.0053 -0.0211 0.0494 -0.0021 0.0164 ( 89.24%) -0.9447* P 2 s( 4.71%)p12.59( 59.28%)d 7.65( 36.01%) 0.0000 -0.0002 0.2047 0.0717 0.0065 -0.0001 0.2392 0.0885 0.0001 -0.6070 -0.2080 0.0000 0.3395 -0.0278 -0.0098 0.1916 -0.5249 -0.2019 0.0838 158. (0.16594) BD*( 3) O 1 - P 2 ( 8.49%) 0.2914* O 1 s( 1.30%)p75.68( 98.41%)d 0.23( 0.29%) 0.0000 0.1139 -0.0053 0.0001 -0.9246 0.0031 -0.3146 0.0015 -0.1738 -0.0009 -0.0001 0.0481 0.0177 -0.0047 0.0169 ( 91.51%) -0.9566* P 2 s( 1.14%)p50.27( 57.17%)d36.65( 41.69%) 0.0000 0.0002 0.1029 0.0277 0.0027 0.0005 -0.6696 -0.2316 0.0001 -0.1976 -0.0838 -0.0002 0.1517 -0.0259 -0.1512 -0.5721 -0.2079 0.1293 -0.0821 159. (0.13604) BD*( 1) P 2 - F 3 ( 87.40%) 0.9349* P 2 s( 21.02%)p 2.24( 47.16%)d 1.51( 31.81%) 0.0000 0.0002 -0.4552 -0.0530 0.0139 0.0000 0.0915 -0.0333 0.0000 -0.5754 0.2145 0.0000 0.2915 -0.0090 0.0716 -0.0831 0.5015 0.2334 0.0126 ( 12.60%) -0.3550* F 3 s( 27.66%)p 2.61( 72.19%)d 0.01( 0.15%) 0.0000 -0.5259 -0.0058 0.0060 -0.1519 0.0005 0.7452 -0.0045 -0.3788 0.0047 0.0105 -0.0052 0.0254 0.0249 0.0088 160. (0.06822) BD*( 1) P 2 - C 4 ( 69.42%) 0.8332* P 2 s( 26.43%)p 1.86( 49.10%)d 0.93( 24.48%) 0.0000 -0.0003 0.5140 -0.0095 0.0067 -0.0004 -0.3899 0.1278 0.0000 -0.3869 0.1285 0.0001 -0.3941 0.0322 0.1811 0.3346 0.3143 -0.0207 0.0287 ( 30.58%) -0.5530* C 4 s( 23.94%)p 3.18( 76.03%)d 0.00( 0.03%) 0.0002 0.4891 0.0149 -0.0016 0.5544 -0.0111 0.5256 -0.0056 0.4202 -0.0060 0.0108 0.0087 0.0083 0.0003 -0.0025 161. (0.10370) BD*( 1) P 2 - O 8 ( 83.97%) 0.9163* P 2 s( 22.33%)p 2.01( 44.95%)d 1.47( 32.72%) 0.0000 -0.0002 -0.4725 0.0080 0.0052 -0.0002 -0.5726 0.1869 0.0000 0.1387 -0.0559 0.0001 0.2513 -0.0342 0.1369 0.4583 -0.0979 -0.2664 0.1336 ( 16.03%) -0.4004* O 8 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) 0.0001 -0.5192 0.0050 0.0028 0.7380 0.0038 -0.2654 0.0035 -0.3389 0.0067 0.0098 0.0134 -0.0100 -0.0034 -0.0012 162. (0.00677) BD*( 1) C 4 - H 5 ( 36.17%) 0.6014* C 4 s( 25.61%)p 2.90( 74.35%)d 0.00( 0.04%) -0.0001 0.5060 -0.0072 0.0004 0.1609 -0.0068 0.0361 -0.0074 -0.8463 -0.0075 0.0022 -0.0083 -0.0031 0.0011 0.0180 ( 63.83%) -0.7989* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0022 0.0010 0.0218 163. (0.00553) BD*( 1) C 4 - H 6 ( 36.18%) 0.6015* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) -0.0001 0.5028 -0.0068 0.0004 0.1057 -0.0075 -0.8083 -0.0099 0.2864 -0.0049 -0.0056 0.0038 -0.0124 -0.0137 -0.0056 ( 63.82%) -0.7989* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0005 0.0212 -0.0056 164. (0.00450) BD*( 1) C 4 - H 7 ( 36.18%) 0.6015* C 4 s( 25.13%)p 2.98( 74.83%)d 0.00( 0.04%) -0.0001 0.5012 -0.0066 0.0003 -0.8093 -0.0087 0.2617 -0.0079 0.1571 -0.0057 -0.0115 -0.0074 0.0043 0.0118 -0.0090 ( 63.82%) -0.7989* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 0.0213 -0.0045 -0.0027 165. (0.04630) BD*( 1) O 8 - C 9 ( 29.52%) 0.5434* O 8 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0001 -0.5697 0.0002 0.0005 -0.6724 -0.0024 -0.2281 0.0022 -0.4131 0.0025 -0.0078 -0.0135 -0.0150 -0.0065 -0.0049 ( 70.48%) -0.8395* C 9 s( 17.00%)p 4.87( 82.74%)d 0.02( 0.26%) 0.0001 -0.4115 0.0262 0.0049 0.7835 0.0060 0.2079 0.0189 0.4118 0.0170 -0.0177 -0.0337 -0.0093 -0.0315 0.0105 166. (0.02589) BD*( 1) C 9 - H 10 ( 37.00%) 0.6083* C 9 s( 25.42%)p 2.93( 74.52%)d 0.00( 0.06%) 0.0001 -0.5036 -0.0243 0.0002 0.1904 -0.0079 -0.0441 0.0040 -0.8407 0.0136 0.0014 0.0105 -0.0018 0.0000 -0.0226 ( 63.00%) -0.7937* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0062 -0.0051 0.0011 0.0229 167. (0.01739) BD*( 1) C 9 - C 11 ( 49.41%) 0.7029* C 9 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0108 -0.0012 -0.5363 0.0103 0.6287 0.0095 0.1666 -0.0091 0.0177 0.0059 -0.0057 0.0043 0.0086 ( 50.59%) -0.7113* C 11 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.05%) -0.0004 -0.5292 0.0103 -0.0022 0.5514 0.0116 -0.6270 -0.0013 -0.1483 -0.0052 0.0180 0.0037 -0.0047 0.0025 0.0099 168. (0.01963) BD*( 1) C 9 - C 15 ( 49.60%) 0.7042* C 9 s( 28.85%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 -0.5371 0.0048 -0.0014 -0.2433 0.0025 -0.7473 -0.0099 0.3054 -0.0061 -0.0083 0.0052 0.0122 0.0142 0.0060 ( 50.40%) -0.7100* C 15 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) -0.0003 -0.5275 0.0092 -0.0024 0.2645 0.0096 0.7542 0.0032 -0.2870 -0.0053 -0.0103 0.0038 0.0111 0.0127 0.0072 169. (0.00833) BD*( 1) C 11 - H 12 ( 37.92%) 0.6158* C 11 s( 23.99%)p 3.17( 75.97%)d 0.00( 0.05%) 0.0000 0.4897 0.0034 -0.0006 0.1498 0.0078 -0.0790 -0.0149 -0.8548 0.0057 -0.0005 -0.0062 0.0023 0.0008 0.0210 ( 62.08%) -0.7879* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0036 0.0026 0.0207 170. (0.00483) BD*( 1) C 11 - H 13 ( 38.00%) 0.6165* C 11 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) 0.0001 -0.4869 -0.0028 0.0007 -0.7600 -0.0055 -0.1639 0.0160 -0.3971 0.0048 -0.0076 -0.0155 -0.0045 -0.0129 0.0039 ( 62.00%) -0.7874* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0001 0.0190 0.0030 0.0095 171. (0.00534) BD*( 1) C 11 - H 14 ( 37.65%) 0.6136* C 11 s( 24.27%)p 3.12( 75.68%)d 0.00( 0.05%) 0.0000 0.4927 0.0007 -0.0006 -0.3081 0.0133 -0.7568 -0.0010 0.2981 -0.0078 0.0120 -0.0048 -0.0119 -0.0110 -0.0068 ( 62.35%) -0.7896* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0006 0.0075 0.0187 -0.0069 172. (0.00803) BD*( 1) C 15 - H 16 ( 37.92%) 0.6158* C 15 s( 23.94%)p 3.17( 76.01%)d 0.00( 0.05%) 0.0000 0.4893 0.0032 -0.0007 0.1442 0.0011 -0.0355 0.0174 -0.8589 0.0013 -0.0001 -0.0064 0.0025 0.0006 0.0209 ( 62.08%) -0.7879* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0030 0.0002 0.0210 173. (0.00604) BD*( 1) C 15 - H 17 ( 37.50%) 0.6124* C 15 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0000 0.4942 0.0011 -0.0006 -0.5953 0.0133 0.6134 0.0060 0.1562 -0.0082 -0.0180 -0.0053 0.0055 0.0004 -0.0100 ( 62.50%) -0.7906* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0141 -0.0158 -0.0032 174. (0.00595) BD*( 1) C 15 - H 18 ( 37.99%) 0.6164* C 15 s( 23.78%)p 3.20( 76.17%)d 0.00( 0.05%) 0.0001 -0.4876 -0.0022 0.0008 -0.7443 0.0010 -0.2294 -0.0151 -0.3934 0.0070 -0.0074 -0.0158 -0.0039 -0.0128 0.0036 ( 62.01%) -0.7875* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0182 0.0067 0.0090 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - P 2 175.1 325.9 156.8 72.5 25.1 30.6 87.6 28.3 2. BD ( 2) O 1 - P 2 175.1 325.9 101.1 292.2 74.8 70.5 291.9 74.6 3. BD ( 3) O 1 - P 2 175.1 325.9 100.2 198.8 82.8 82.4 197.3 79.4 4. BD ( 1) P 2 - F 3 115.9 100.9 127.7 99.2 11.9 -- -- -- 5. BD ( 1) P 2 - C 4 119.4 223.3 134.5 224.6 15.1 -- -- -- 6. BD ( 1) P 2 - O 8 112.3 343.3 118.8 347.9 7.8 67.1 160.6 2.6 10. BD ( 1) O 8 - C 9 62.2 16.5 60.0 18.5 2.8 -- -- -- 12. BD ( 1) C 9 - C 11 100.2 311.1 100.8 309.5 1.7 -- -- -- 13. BD ( 1) C 9 - C 15 109.8 71.0 110.6 72.4 1.5 -- -- -- 14. BD ( 1) C 11 - H 12 168.8 332.0 167.8 329.2 1.1 -- -- -- 15. BD ( 1) C 11 - H 13 62.8 12.3 63.3 10.9 1.3 -- -- -- 17. BD ( 1) C 15 - H 16 170.3 346.3 170.3 352.9 1.1 -- -- -- 19. BD ( 1) C 15 - H 18 63.1 17.2 63.7 18.2 1.0 -- -- -- 32. LP ( 1) O 1 -- -- 6.0 115.8 -- -- -- -- 33. LP ( 1) F 3 -- -- 111.4 98.6 -- -- -- -- 34. LP ( 2) F 3 -- -- 141.0 226.1 -- -- -- -- 35. LP ( 3) F 3 -- -- 117.5 356.6 -- -- -- -- 36. LP ( 1) O 8 -- -- 152.8 271.0 -- -- -- -- 37. LP ( 2) O 8 -- -- 60.4 266.7 -- -- -- -- 157. BD*( 2) O 1 - P 2 175.1 325.9 101.1 292.2 74.8 70.5 291.9 74.6 158. BD*( 3) O 1 - P 2 175.1 325.9 100.2 198.8 82.8 82.4 197.3 79.4 159. BD*( 1) P 2 - F 3 115.9 100.9 127.7 99.2 11.9 -- -- -- 161. BD*( 1) P 2 - O 8 112.3 343.3 118.8 347.9 7.8 67.1 160.6 2.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - P 2 / 54. RY*( 7) P 2 0.62 1.35 0.026 1. BD ( 1) O 1 - P 2 /157. BD*( 2) O 1 - P 2 12.31 1.13 0.108 1. BD ( 1) O 1 - P 2 /158. BD*( 3) O 1 - P 2 5.38 1.18 0.073 1. BD ( 1) O 1 - P 2 /159. BD*( 1) P 2 - F 3 21.32 1.24 0.148 1. BD ( 1) O 1 - P 2 /160. BD*( 1) P 2 - C 4 1.01 1.20 0.031 1. BD ( 1) O 1 - P 2 /161. BD*( 1) P 2 - O 8 2.59 1.33 0.053 2. BD ( 2) O 1 - P 2 / 56. RY*( 1) F 3 0.60 2.33 0.034 2. BD ( 2) O 1 - P 2 /156. BD*( 1) O 1 - P 2 6.25 0.73 0.061 2. BD ( 2) O 1 - P 2 /157. BD*( 2) O 1 - P 2 0.51 0.68 0.017 2. BD ( 2) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.03 0.73 0.025 2. BD ( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 17.27 0.79 0.106 2. BD ( 2) O 1 - P 2 /160. BD*( 1) P 2 - C 4 2.09 0.75 0.036 2. BD ( 2) O 1 - P 2 /161. BD*( 1) P 2 - O 8 11.53 0.88 0.091 3. BD ( 3) O 1 - P 2 / 88. RY*( 1) O 8 0.65 1.60 0.029 3. BD ( 3) O 1 - P 2 /156. BD*( 1) O 1 - P 2 2.54 0.69 0.038 3. BD ( 3) O 1 - P 2 /157. BD*( 2) O 1 - P 2 0.94 0.63 0.022 3. BD ( 3) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.55 0.68 0.030 3. BD ( 3) O 1 - P 2 /160. BD*( 1) P 2 - C 4 14.33 0.71 0.090 3. BD ( 3) O 1 - P 2 /161. BD*( 1) P 2 - O 8 15.19 0.83 0.101 3. BD ( 3) O 1 - P 2 /162. BD*( 1) C 4 - H 5 1.54 0.75 0.031 4. BD ( 1) P 2 - F 3 /156. BD*( 1) O 1 - P 2 17.45 1.24 0.132 4. BD ( 1) P 2 - F 3 /157. BD*( 2) O 1 - P 2 45.27 1.18 0.209 4. BD ( 1) P 2 - F 3 /159. BD*( 1) P 2 - F 3 1.35 1.30 0.038 4. BD ( 1) P 2 - F 3 /160. BD*( 1) P 2 - C 4 8.87 1.26 0.095 4. BD ( 1) P 2 - F 3 /161. BD*( 1) P 2 - O 8 12.48 1.38 0.118 4. BD ( 1) P 2 - F 3 /163. BD*( 1) C 4 - H 6 0.66 1.30 0.027 5. BD ( 1) P 2 - C 4 / 38. RY*( 1) O 1 0.93 1.90 0.039 5. BD ( 1) P 2 - C 4 / 47. RY*( 10) O 1 1.34 2.51 0.054 5. BD ( 1) P 2 - C 4 / 54. RY*( 7) P 2 1.47 1.07 0.037 5. BD ( 1) P 2 - C 4 / 88. RY*( 1) O 8 1.28 1.81 0.045 5. BD ( 1) P 2 - C 4 /156. BD*( 1) O 1 - P 2 0.92 0.90 0.026 5. BD ( 1) P 2 - C 4 /157. BD*( 2) O 1 - P 2 9.86 0.84 0.081 5. BD ( 1) P 2 - C 4 /158. BD*( 3) O 1 - P 2 70.77 0.89 0.225 5. BD ( 1) P 2 - C 4 /159. BD*( 1) P 2 - F 3 25.07 0.95 0.138 5. BD ( 1) P 2 - C 4 /160. BD*( 1) P 2 - C 4 4.43 0.92 0.058 5. BD ( 1) P 2 - C 4 /161. BD*( 1) P 2 - O 8 22.40 1.04 0.138 5. BD ( 1) P 2 - C 4 /165. BD*( 1) O 8 - C 9 1.76 0.75 0.033 6. BD ( 1) P 2 - O 8 / 47. RY*( 10) O 1 0.65 2.74 0.039 6. BD ( 1) P 2 - O 8 / 98. RY*( 1) C 9 2.41 1.60 0.057 6. BD ( 1) P 2 - O 8 /156. BD*( 1) O 1 - P 2 1.73 1.13 0.040 6. BD ( 1) P 2 - O 8 /157. BD*( 2) O 1 - P 2 26.02 1.07 0.150 6. BD ( 1) P 2 - O 8 /158. BD*( 3) O 1 - P 2 43.35 1.12 0.200 6. BD ( 1) P 2 - O 8 /159. BD*( 1) P 2 - F 3 16.13 1.18 0.124 6. BD ( 1) P 2 - O 8 /160. BD*( 1) P 2 - C 4 11.37 1.15 0.103 6. BD ( 1) P 2 - O 8 /161. BD*( 1) P 2 - O 8 2.45 1.27 0.050 6. BD ( 1) P 2 - O 8 /164. BD*( 1) C 4 - H 7 0.63 1.18 0.025 6. BD ( 1) P 2 - O 8 /167. BD*( 1) C 9 - C 11 0.90 1.13 0.029 7. BD ( 1) C 4 - H 5 /156. BD*( 1) O 1 - P 2 3.08 0.91 0.048 8. BD ( 1) C 4 - H 6 /157. BD*( 2) O 1 - P 2 1.93 0.85 0.037 8. BD ( 1) C 4 - H 6 /158. BD*( 3) O 1 - P 2 1.56 0.91 0.035 8. BD ( 1) C 4 - H 6 /159. BD*( 1) P 2 - F 3 0.85 0.97 0.026 9. BD ( 1) C 4 - H 7 /158. BD*( 3) O 1 - P 2 3.65 0.91 0.053 9. BD ( 1) C 4 - H 7 /161. BD*( 1) P 2 - O 8 0.70 1.05 0.025 10. BD ( 1) O 8 - C 9 /157. BD*( 2) O 1 - P 2 1.74 1.14 0.041 10. BD ( 1) O 8 - C 9 /158. BD*( 3) O 1 - P 2 5.40 1.19 0.074 10. BD ( 1) O 8 - C 9 /170. BD*( 1) C 11 - H 13 1.29 1.26 0.036 10. BD ( 1) O 8 - C 9 /174. BD*( 1) C 15 - H 18 1.22 1.26 0.035 11. BD ( 1) C 9 - H 10 /113. RY*( 2) C 11 0.54 1.34 0.024 11. BD ( 1) C 9 - H 10 /169. BD*( 1) C 11 - H 12 2.75 0.96 0.046 11. BD ( 1) C 9 - H 10 /172. BD*( 1) C 15 - H 16 2.70 0.97 0.046 12. BD ( 1) C 9 - C 11 / 90. RY*( 3) O 8 0.52 2.00 0.029 12. BD ( 1) C 9 - C 11 /134. RY*( 1) C 15 1.01 1.49 0.035 12. BD ( 1) C 9 - C 11 /161. BD*( 1) P 2 - O 8 1.30 1.14 0.035 12. BD ( 1) C 9 - C 11 /166. BD*( 1) C 9 - H 10 0.61 1.09 0.023 12. BD ( 1) C 9 - C 11 /168. BD*( 1) C 9 - C 15 0.72 1.00 0.024 12. BD ( 1) C 9 - C 11 /171. BD*( 1) C 11 - H 14 0.55 1.08 0.022 12. BD ( 1) C 9 - C 11 /173. BD*( 1) C 15 - H 17 1.55 1.08 0.037 13. BD ( 1) C 9 - C 15 / 89. RY*( 2) O 8 0.64 1.76 0.030 13. BD ( 1) C 9 - C 15 /112. RY*( 1) C 11 1.04 1.47 0.035 13. BD ( 1) C 9 - C 15 /166. BD*( 1) C 9 - H 10 0.51 1.09 0.021 13. BD ( 1) C 9 - C 15 /167. BD*( 1) C 9 - C 11 0.75 1.00 0.025 13. BD ( 1) C 9 - C 15 /171. BD*( 1) C 11 - H 14 1.62 1.08 0.037 13. BD ( 1) C 9 - C 15 /173. BD*( 1) C 15 - H 17 0.56 1.08 0.022 14. BD ( 1) C 11 - H 12 / 99. RY*( 2) C 9 0.51 1.50 0.025 14. BD ( 1) C 11 - H 12 /165. BD*( 1) O 8 - C 9 0.53 0.73 0.018 14. BD ( 1) C 11 - H 12 /166. BD*( 1) C 9 - H 10 2.53 0.97 0.044 15. BD ( 1) C 11 - H 13 / 98. RY*( 1) C 9 0.53 1.35 0.024 15. BD ( 1) C 11 - H 13 /165. BD*( 1) O 8 - C 9 4.76 0.73 0.053 16. BD ( 1) C 11 - H 14 /165. BD*( 1) O 8 - C 9 0.54 0.73 0.018 16. BD ( 1) C 11 - H 14 /168. BD*( 1) C 9 - C 15 3.21 0.88 0.048 17. BD ( 1) C 15 - H 16 / 98. RY*( 1) C 9 0.66 1.35 0.027 17. BD ( 1) C 15 - H 16 /165. BD*( 1) O 8 - C 9 0.51 0.73 0.017 17. BD ( 1) C 15 - H 16 /166. BD*( 1) C 9 - H 10 2.56 0.97 0.045 18. BD ( 1) C 15 - H 17 /165. BD*( 1) O 8 - C 9 0.50 0.73 0.017 18. BD ( 1) C 15 - H 17 /167. BD*( 1) C 9 - C 11 3.10 0.88 0.047 19. BD ( 1) C 15 - H 18 /165. BD*( 1) O 8 - C 9 4.95 0.73 0.054 20. CR ( 1) O 1 / 48. RY*( 1) P 2 1.41 19.69 0.150 21. CR ( 1) P 2 /159. BD*( 1) P 2 - F 3 0.89 76.48 0.242 22. CR ( 2) P 2 /156. BD*( 1) O 1 - P 2 0.96 8.09 0.081 22. CR ( 2) P 2 /159. BD*( 1) P 2 - F 3 6.22 8.15 0.208 22. CR ( 2) P 2 /161. BD*( 1) P 2 - O 8 2.45 8.23 0.130 22. CR ( 2) P 2 /165. BD*( 1) O 8 - C 9 1.30 7.94 0.092 26. CR ( 1) F 3 /157. BD*( 2) O 1 - P 2 4.75 24.81 0.318 27. CR ( 1) C 4 / 76. RY*( 1) H 5 0.56 10.76 0.069 27. CR ( 1) C 4 / 80. RY*( 1) H 6 0.54 10.81 0.068 27. CR ( 1) C 4 / 84. RY*( 1) H 7 0.54 10.80 0.068 27. CR ( 1) C 4 /156. BD*( 1) O 1 - P 2 0.93 10.47 0.090 27. CR ( 1) C 4 /158. BD*( 3) O 1 - P 2 2.37 10.46 0.147 28. CR ( 1) O 8 / 98. RY*( 1) C 9 0.51 19.84 0.090 28. CR ( 1) O 8 /100. RY*( 3) C 9 1.18 19.86 0.137 28. CR ( 1) O 8 /157. BD*( 2) O 1 - P 2 1.33 19.31 0.149 28. CR ( 1) O 8 /158. BD*( 3) O 1 - P 2 3.55 19.36 0.244 29. CR ( 1) C 9 /114. RY*( 3) C 11 0.83 11.13 0.086 29. CR ( 1) C 9 /136. RY*( 3) C 15 0.85 11.07 0.086 29. CR ( 1) C 9 /161. BD*( 1) P 2 - O 8 0.55 10.65 0.070 29. CR ( 1) C 9 /165. BD*( 1) O 8 - C 9 1.34 10.36 0.106 30. CR ( 1) C 11 / 98. RY*( 1) C 9 0.68 10.90 0.077 30. CR ( 1) C 11 / 99. RY*( 2) C 9 0.51 11.05 0.067 31. CR ( 1) C 15 / 99. RY*( 2) C 9 1.00 11.05 0.094 32. LP ( 1) O 1 / 48. RY*( 1) P 2 1.24 1.50 0.039 32. LP ( 1) O 1 / 51. RY*( 4) P 2 2.30 1.34 0.050 32. LP ( 1) O 1 /157. BD*( 2) O 1 - P 2 0.60 1.03 0.023 32. LP ( 1) O 1 /160. BD*( 1) P 2 - C 4 1.78 1.11 0.040 32. LP ( 1) O 1 /161. BD*( 1) P 2 - O 8 0.63 1.23 0.025 33. LP ( 1) F 3 / 52. RY*( 5) P 2 1.88 1.51 0.048 33. LP ( 1) F 3 /157. BD*( 2) O 1 - P 2 12.14 1.36 0.119 34. LP ( 2) F 3 / 49. RY*( 2) P 2 1.11 1.15 0.032 34. LP ( 2) F 3 / 50. RY*( 3) P 2 1.34 1.18 0.036 34. LP ( 2) F 3 /156. BD*( 1) O 1 - P 2 7.47 0.80 0.070 34. LP ( 2) F 3 /158. BD*( 3) O 1 - P 2 0.63 0.79 0.021 34. LP ( 2) F 3 /160. BD*( 1) P 2 - C 4 3.41 0.82 0.047 34. LP ( 2) F 3 /163. BD*( 1) C 4 - H 6 0.54 0.86 0.019 35. LP ( 3) F 3 / 48. RY*( 1) P 2 1.86 1.21 0.043 35. LP ( 3) F 3 / 49. RY*( 2) P 2 1.43 1.14 0.036 35. LP ( 3) F 3 /156. BD*( 1) O 1 - P 2 2.56 0.80 0.041 35. LP ( 3) F 3 /158. BD*( 3) O 1 - P 2 5.04 0.79 0.058 35. LP ( 3) F 3 /161. BD*( 1) P 2 - O 8 4.34 0.94 0.058 36. LP ( 1) O 8 / 48. RY*( 1) P 2 0.58 1.37 0.025 36. LP ( 1) O 8 / 50. RY*( 3) P 2 1.88 1.33 0.045 36. LP ( 1) O 8 /100. RY*( 3) C 9 1.57 1.45 0.043 36. LP ( 1) O 8 /156. BD*( 1) O 1 - P 2 6.16 0.95 0.069 36. LP ( 1) O 8 /158. BD*( 3) O 1 - P 2 2.26 0.95 0.043 36. LP ( 1) O 8 /160. BD*( 1) P 2 - C 4 1.62 0.97 0.036 36. LP ( 1) O 8 /166. BD*( 1) C 9 - H 10 2.32 1.05 0.044 36. LP ( 1) O 8 /167. BD*( 1) C 9 - C 11 0.72 0.96 0.024 37. LP ( 2) O 8 / 48. RY*( 1) P 2 2.43 1.12 0.048 37. LP ( 2) O 8 / 49. RY*( 2) P 2 2.36 1.06 0.046 37. LP ( 2) O 8 /101. RY*( 4) C 9 0.66 2.31 0.036 37. LP ( 2) O 8 /157. BD*( 2) O 1 - P 2 9.20 0.65 0.070 37. LP ( 2) O 8 /159. BD*( 1) P 2 - F 3 5.99 0.77 0.061 37. LP ( 2) O 8 /160. BD*( 1) P 2 - C 4 0.56 0.73 0.018 37. LP ( 2) O 8 /166. BD*( 1) C 9 - H 10 1.17 0.80 0.028 37. LP ( 2) O 8 /167. BD*( 1) C 9 - C 11 1.15 0.72 0.026 37. LP ( 2) O 8 /168. BD*( 1) C 9 - C 15 5.04 0.71 0.055 37. LP ( 2) O 8 /174. BD*( 1) C 15 - H 18 0.80 0.78 0.023 157. BD*( 2) O 1 - P 2 / 48. RY*( 1) P 2 2.92 0.47 0.115 157. BD*( 2) O 1 - P 2 / 50. RY*( 3) P 2 1.58 0.44 0.086 157. BD*( 2) O 1 - P 2 / 52. RY*( 5) P 2 7.39 0.14 0.108 157. BD*( 2) O 1 - P 2 / 53. RY*( 6) P 2 0.72 0.39 0.056 157. BD*( 2) O 1 - P 2 / 54. RY*( 7) P 2 3.79 0.23 0.099 157. BD*( 2) O 1 - P 2 /158. BD*( 3) O 1 - P 2 1.67 0.05 0.021 157. BD*( 2) O 1 - P 2 /159. BD*( 1) P 2 - F 3 74.21 0.11 0.219 157. BD*( 2) O 1 - P 2 /160. BD*( 1) P 2 - C 4 9.28 0.08 0.074 157. BD*( 2) O 1 - P 2 /161. BD*( 1) P 2 - O 8 22.55 0.20 0.171 157. BD*( 2) O 1 - P 2 /162. BD*( 1) C 4 - H 5 0.84 0.12 0.032 157. BD*( 2) O 1 - P 2 /163. BD*( 1) C 4 - H 6 0.53 0.11 0.026 158. BD*( 3) O 1 - P 2 / 47. RY*( 10) O 1 2.32 1.62 0.190 158. BD*( 3) O 1 - P 2 / 48. RY*( 1) P 2 2.73 0.42 0.097 158. BD*( 3) O 1 - P 2 / 49. RY*( 2) P 2 0.56 0.35 0.042 158. BD*( 3) O 1 - P 2 / 50. RY*( 3) P 2 1.05 0.38 0.060 158. BD*( 3) O 1 - P 2 / 53. RY*( 6) P 2 2.91 0.33 0.096 158. BD*( 3) O 1 - P 2 / 54. RY*( 7) P 2 3.56 0.18 0.078 158. BD*( 3) O 1 - P 2 / 88. RY*( 1) O 8 0.73 0.92 0.080 158. BD*( 3) O 1 - P 2 / 90. RY*( 3) O 8 0.64 1.00 0.078 158. BD*( 3) O 1 - P 2 /159. BD*( 1) P 2 - F 3 0.52 0.06 0.013 158. BD*( 3) O 1 - P 2 /160. BD*( 1) P 2 - C 4 209.99 0.02 0.188 158. BD*( 3) O 1 - P 2 /161. BD*( 1) P 2 - O 8 55.38 0.15 0.220 158. BD*( 3) O 1 - P 2 /162. BD*( 1) C 4 - H 5 6.42 0.06 0.061 158. BD*( 3) O 1 - P 2 /167. BD*( 1) C 9 - C 11 4.29 0.01 0.020 159. BD*( 1) P 2 - F 3 / 48. RY*( 1) P 2 2.12 0.36 0.086 159. BD*( 1) P 2 - F 3 / 50. RY*( 3) P 2 0.59 0.32 0.046 159. BD*( 1) P 2 - F 3 / 51. RY*( 4) P 2 0.57 0.19 0.035 159. BD*( 1) P 2 - F 3 / 52. RY*( 5) P 2 15.72 0.03 0.074 159. BD*( 1) P 2 - F 3 / 54. RY*( 7) P 2 7.95 0.12 0.104 159. BD*( 1) P 2 - F 3 /161. BD*( 1) P 2 - O 8 45.31 0.09 0.162 161. BD*( 1) P 2 - O 8 / 48. RY*( 1) P 2 1.24 0.27 0.064 161. BD*( 1) P 2 - O 8 / 50. RY*( 3) P 2 0.57 0.24 0.044 161. BD*( 1) P 2 - O 8 / 53. RY*( 6) P 2 2.31 0.19 0.081 161. BD*( 1) P 2 - O 8 / 54. RY*( 7) P 2 3.75 0.03 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10FO2P) 1. BD ( 1) O 1 - P 2 1.95008 -0.80690 159(g),157(g),158(g),161(g) 160(g),54(g) 2. BD ( 2) O 1 - P 2 1.94313 -0.35787 159(g),161(g),156(g),160(g) 158(g),56(v),157(g) 3. BD ( 3) O 1 - P 2 1.94100 -0.31093 161(g),160(g),156(g),158(g) 162(v),157(g),88(v) 4. BD ( 1) P 2 - F 3 1.91448 -0.86347 157(g),156(g),161(g),160(g) 159(g),163(v) 5. BD ( 1) P 2 - C 4 1.85239 -0.52118 158(g),159(g),161(g),157(g) 160(g),165(v),54(g),47(v) 88(v),38(v),156(g) 6. BD ( 1) P 2 - O 8 1.89143 -0.74982 158(g),157(g),159(g),160(g) 98(v),161(g),156(g),167(v) 47(v),164(v) 7. BD ( 1) C 4 - H 5 1.98639 -0.53606 156(v) 8. BD ( 1) C 4 - H 6 1.98529 -0.53517 157(v),158(v),159(v) 9. BD ( 1) C 4 - H 7 1.98612 -0.53458 158(v),161(v) 10. BD ( 1) O 8 - C 9 1.98766 -0.81751 158(v),157(v),170(v),174(v) 11. BD ( 1) C 9 - H 10 1.98027 -0.51601 169(v),172(v),113(v) 12. BD ( 1) C 9 - C 11 1.98675 -0.62076 173(v),161(v),134(v),168(g) 166(g),171(g),90(v) 13. BD ( 1) C 9 - C 15 1.98850 -0.61890 171(v),112(v),167(g),89(v) 173(g),166(g) 14. BD ( 1) C 11 - H 12 1.98951 -0.50207 166(v),165(v),99(v) 15. BD ( 1) C 11 - H 13 1.98201 -0.50428 165(v),98(v) 16. BD ( 1) C 11 - H 14 1.98833 -0.50199 168(v),165(v) 17. BD ( 1) C 15 - H 16 1.98957 -0.50031 166(v),98(v),165(v) 18. BD ( 1) C 15 - H 17 1.98755 -0.50150 167(v),165(v) 19. BD ( 1) C 15 - H 18 1.98172 -0.50276 165(v) 20. CR ( 1) O 1 1.99990 -18.89723 48(v) 21. CR ( 1) P 2 2.00000 -76.05166 159(g) 22. CR ( 2) P 2 1.99908 -7.71414 159(g),161(g),165(v),156(g) 23. CR ( 3) P 2 1.99983 -4.83106 24. CR ( 4) P 2 1.99986 -4.83363 25. CR ( 5) P 2 1.99985 -4.82615 26. CR ( 1) F 3 1.99997 -24.48896 157(v) 27. CR ( 1) C 4 1.99940 -10.09131 158(v),156(v),76(v),84(v) 80(v) 28. CR ( 1) O 8 1.99980 -18.99206 158(v),157(v),100(v),98(v) 29. CR ( 1) C 9 1.99914 -10.13470 165(g),136(v),114(v),161(v) 30. CR ( 1) C 11 1.99940 -10.05489 98(v),99(v) 31. CR ( 1) C 15 1.99940 -10.05321 99(v) 32. LP ( 1) O 1 1.97912 -0.71226 51(v),160(v),48(v),161(v) 157(g) 33. LP ( 1) F 3 1.99085 -1.04353 157(v),52(v) 34. LP ( 2) F 3 1.94628 -0.42182 156(v),160(v),50(v),49(v) 158(v),163(r) 35. LP ( 3) F 3 1.94398 -0.41979 158(v),161(v),156(v),48(v) 49(v) 36. LP ( 1) O 8 1.95156 -0.57844 156(v),158(v),166(v),50(v) 160(v),100(v),167(v),48(v) 37. LP ( 2) O 8 1.89220 -0.33363 157(v),159(v),168(v),48(v) 49(v),166(v),167(v),174(r) 101(v),160(v) 38. RY*( 1) O 1 0.00095 1.37872 39. RY*( 2) O 1 0.00042 1.42432 40. RY*( 3) O 1 0.00023 1.35121 41. RY*( 4) O 1 0.00014 1.40661 42. RY*( 5) O 1 0.00006 1.93903 43. RY*( 6) O 1 0.00003 1.84061 44. RY*( 7) O 1 0.00002 2.15324 45. RY*( 8) O 1 0.00001 2.12732 46. RY*( 9) O 1 0.00000 3.22401 47. RY*( 10) O 1 0.00001 1.99306 48. RY*( 1) P 2 0.02677 0.78988 49. RY*( 2) P 2 0.01451 0.72490 50. RY*( 3) P 2 0.00975 0.75507 51. RY*( 4) P 2 0.00593 0.62553 52. RY*( 5) P 2 0.00352 0.46210 53. RY*( 6) P 2 0.00144 0.70523 54. RY*( 7) P 2 0.00042 0.54807 55. RY*( 8) P 2 0.00011 3.20245 56. RY*( 1) F 3 0.00099 1.97629 57. RY*( 2) F 3 0.00024 1.43968 58. RY*( 3) F 3 0.00008 2.33544 59. RY*( 4) F 3 0.00005 1.65901 60. RY*( 5) F 3 0.00001 4.17268 61. RY*( 6) F 3 0.00001 1.70153 62. RY*( 7) F 3 0.00001 1.87511 63. RY*( 8) F 3 0.00001 1.72215 64. RY*( 9) F 3 0.00001 1.89430 65. RY*( 10) F 3 0.00001 2.05633 66. RY*( 1) C 4 0.00256 0.69943 67. RY*( 2) C 4 0.00194 0.64969 68. RY*( 3) C 4 0.00061 1.05219 69. RY*( 4) C 4 0.00021 0.87364 70. RY*( 5) C 4 0.00014 2.12637 71. RY*( 6) C 4 0.00009 2.25528 72. RY*( 7) C 4 0.00003 2.64456 73. RY*( 8) C 4 0.00001 2.18679 74. RY*( 9) C 4 0.00001 2.33426 75. RY*( 10) C 4 0.00000 3.65346 76. RY*( 1) H 5 0.00080 0.67085 77. RY*( 2) H 5 0.00014 2.22905 78. RY*( 3) H 5 0.00006 2.28883 79. RY*( 4) H 5 0.00000 2.98471 80. RY*( 1) H 6 0.00056 0.71846 81. RY*( 2) H 6 0.00012 2.18679 82. RY*( 3) H 6 0.00007 2.29263 83. RY*( 4) H 6 0.00000 2.98456 84. RY*( 1) H 7 0.00056 0.70893 85. RY*( 2) H 7 0.00012 2.20444 86. RY*( 3) H 7 0.00007 2.28877 87. RY*( 4) H 7 0.00000 2.98211 88. RY*( 1) O 8 0.00319 1.29230 89. RY*( 2) O 8 0.00199 1.14355 90. RY*( 3) O 8 0.00132 1.37506 91. RY*( 4) O 8 0.00060 1.44900 92. RY*( 5) O 8 0.00015 2.28551 93. RY*( 6) O 8 0.00010 2.39393 94. RY*( 7) O 8 0.00005 2.08206 95. RY*( 8) O 8 0.00003 2.37135 96. RY*( 9) O 8 0.00001 3.42582 97. RY*( 10) O 8 0.00001 1.92515 98. RY*( 1) C 9 0.00399 0.84817 99. RY*( 2) C 9 0.00245 0.99809 100. RY*( 3) C 9 0.00188 0.86890 101. RY*( 4) C 9 0.00112 1.98131 102. RY*( 5) C 9 0.00099 1.89920 103. RY*( 6) C 9 0.00063 2.22583 104. RY*( 7) C 9 0.00043 1.66572 105. RY*( 8) C 9 0.00023 2.15616 106. RY*( 9) C 9 0.00008 2.25224 107. RY*( 10) C 9 0.00001 4.05279 108. RY*( 1) H 10 0.00286 0.66659 109. RY*( 2) H 10 0.00011 2.45589 110. RY*( 3) H 10 0.00010 2.39622 111. RY*( 4) H 10 0.00001 2.91465 112. RY*( 1) C 11 0.00248 0.85455 113. RY*( 2) C 11 0.00168 0.82344 114. RY*( 3) C 11 0.00056 0.99221 115. RY*( 4) C 11 0.00019 1.15441 116. RY*( 5) C 11 0.00006 2.28310 117. RY*( 6) C 11 0.00001 2.28865 118. RY*( 7) C 11 0.00001 1.99717 119. RY*( 8) C 11 0.00000 2.16642 120. RY*( 9) C 11 0.00000 4.05015 121. RY*( 10) C 11 0.00001 2.33311 122. RY*( 1) H 12 0.00135 0.66797 123. RY*( 2) H 12 0.00007 2.33074 124. RY*( 3) H 12 0.00007 2.32421 125. RY*( 4) H 12 0.00000 3.00189 126. RY*( 1) H 13 0.00065 0.67055 127. RY*( 2) H 13 0.00008 2.30957 128. RY*( 3) H 13 0.00008 2.31817 129. RY*( 4) H 13 0.00001 3.00098 130. RY*( 1) H 14 0.00100 0.66424 131. RY*( 2) H 14 0.00007 2.30474 132. RY*( 3) H 14 0.00008 2.33203 133. RY*( 4) H 14 0.00001 3.00737 134. RY*( 1) C 15 0.00244 0.87222 135. RY*( 2) C 15 0.00164 0.76120 136. RY*( 3) C 15 0.00053 0.93657 137. RY*( 4) C 15 0.00020 1.38434 138. RY*( 5) C 15 0.00011 2.02226 139. RY*( 6) C 15 0.00000 4.12722 140. RY*( 7) C 15 0.00000 2.12606 141. RY*( 8) C 15 0.00001 2.26562 142. RY*( 9) C 15 0.00001 2.14152 143. RY*( 10) C 15 0.00001 2.34432 144. RY*( 1) H 16 0.00145 0.66556 145. RY*( 2) H 16 0.00007 2.34109 146. RY*( 3) H 16 0.00007 2.31466 147. RY*( 4) H 16 0.00000 3.00442 148. RY*( 1) H 17 0.00135 0.69084 149. RY*( 2) H 17 0.00008 2.32735 150. RY*( 3) H 17 0.00008 2.32944 151. RY*( 4) H 17 0.00001 3.01436 152. RY*( 1) H 18 0.00076 0.66710 153. RY*( 2) H 18 0.00008 2.31267 154. RY*( 3) H 18 0.00008 2.32464 155. RY*( 4) H 18 0.00001 3.00439 156. BD*( 1) O 1 - P 2 0.09623 0.37566 157. BD*( 2) O 1 - P 2 0.13981 0.31982 159(g),161(g),52(g),160(g) 54(g),48(g),50(g),162(v) 158(g),53(g),163(v) 158. BD*( 3) O 1 - P 2 0.16594 0.37146 160(g),161(g),156(g),162(v) 167(r),54(g),53(g),48(g) 47(g),50(g),157(g),88(v) 90(v),49(g) 159. BD*( 1) P 2 - F 3 0.13604 0.43176 163(v),160(g),156(g),157(g) 161(g),52(g),54(g),164(v) 48(g),50(g),51(g) 160. BD*( 1) P 2 - C 4 0.06822 0.39616 161. BD*( 1) P 2 - O 8 0.10370 0.51899 158(g),159(g),160(g),157(g) 52(g),54(g),156(g),53(g) 166(v),48(g),165(g),164(v) 50(g) 162. BD*( 1) C 4 - H 5 0.00677 0.43512 163. BD*( 1) C 4 - H 6 0.00553 0.43402 164. BD*( 1) C 4 - H 7 0.00450 0.43435 165. BD*( 1) O 8 - C 9 0.04630 0.23013 166. BD*( 1) C 9 - H 10 0.02589 0.47014 167. BD*( 1) C 9 - C 11 0.01739 0.38271 168. BD*( 1) C 9 - C 15 0.01963 0.37871 169. BD*( 1) C 11 - H 12 0.00833 0.44816 170. BD*( 1) C 11 - H 13 0.00483 0.44666 171. BD*( 1) C 11 - H 14 0.00534 0.45613 172. BD*( 1) C 15 - H 16 0.00803 0.44984 173. BD*( 1) C 15 - H 17 0.00604 0.46228 174. BD*( 1) C 15 - H 18 0.00595 0.44713 ------------------------------- Total Lewis 73.01181 ( 98.6646%) Valence non-Lewis 0.87448 ( 1.1817%) Rydberg non-Lewis 0.11371 ( 0.1537%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5513 0.0013 0.0018 0.0023 0.8419 2.2812 Low frequencies --- 30.8321 61.0629 142.3717 Diagonal vibrational polarizability: 37.1667668 47.9568904 27.0181244 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.8266 61.0594 142.3716 Red. masses -- 3.1947 4.6937 3.5921 Frc consts -- 0.0018 0.0103 0.0429 IR Inten -- 1.6730 1.3912 8.9897 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.15 0.01 -0.11 -0.01 0.02 0.23 -0.05 -0.04 2 15 0.00 -0.02 0.01 0.00 -0.03 0.03 0.04 -0.03 -0.06 3 9 0.00 0.04 0.13 0.25 0.02 0.01 0.03 0.00 -0.01 4 6 0.01 0.05 -0.10 -0.07 0.13 -0.07 -0.18 0.08 0.10 5 1 0.02 0.15 -0.09 0.01 0.11 -0.05 -0.37 0.09 0.06 6 1 0.02 0.02 -0.19 -0.24 0.11 -0.07 -0.21 0.06 0.05 7 1 0.01 0.02 -0.08 -0.04 0.26 -0.14 -0.11 0.17 0.29 8 8 0.00 0.03 -0.01 -0.01 -0.22 0.13 -0.01 -0.05 -0.16 9 6 0.00 0.09 -0.03 -0.01 -0.01 0.00 -0.09 0.00 -0.01 10 1 -0.03 0.28 -0.05 0.08 -0.01 0.02 -0.24 -0.01 -0.04 11 6 -0.04 0.00 0.20 0.13 0.12 -0.05 0.01 0.05 0.16 12 1 -0.02 -0.20 0.22 0.05 0.11 -0.06 0.24 0.07 0.20 13 1 -0.04 0.05 0.18 0.14 0.26 -0.13 -0.10 0.09 0.36 14 1 -0.09 0.08 0.36 0.29 0.07 0.01 -0.02 0.03 0.08 15 6 0.07 -0.02 -0.26 -0.23 0.03 -0.09 -0.10 0.03 0.07 16 1 0.12 -0.22 -0.24 -0.34 0.02 -0.11 0.09 0.05 0.10 17 1 0.07 0.03 -0.43 -0.30 -0.05 -0.03 -0.19 -0.03 -0.05 18 1 0.05 0.04 -0.26 -0.21 0.16 -0.20 -0.21 0.10 0.23 4 5 6 A A A Frequencies -- 176.6495 221.5677 239.5473 Red. masses -- 1.0346 1.0420 3.3056 Frc consts -- 0.0190 0.0301 0.1118 IR Inten -- 0.0741 0.0198 2.4643 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.00 0.01 0.00 0.00 0.16 0.11 0.02 2 15 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.01 3 9 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.06 0.08 4 6 -0.01 0.01 0.00 0.02 0.00 -0.01 0.21 -0.05 -0.12 5 1 0.36 -0.42 0.05 0.04 -0.01 -0.01 0.45 -0.01 -0.07 6 1 -0.42 0.09 0.40 0.02 0.00 -0.01 0.31 -0.04 -0.12 7 1 0.02 0.37 -0.46 0.01 -0.02 -0.03 0.12 -0.21 -0.34 8 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.07 -0.03 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.08 -0.07 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.07 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.07 -0.06 0.03 12 1 0.01 0.01 0.00 0.34 0.22 0.06 -0.13 -0.15 0.03 13 1 -0.01 0.00 0.01 -0.14 -0.17 0.37 -0.04 0.00 -0.05 14 1 -0.01 0.00 -0.01 -0.17 -0.05 -0.30 -0.03 -0.03 0.14 15 6 0.01 0.01 0.00 -0.03 -0.01 -0.03 -0.20 -0.03 0.00 16 1 0.03 0.01 0.00 -0.44 0.06 -0.10 -0.14 -0.04 0.01 17 1 0.01 0.01 -0.01 0.14 0.07 0.32 -0.33 -0.14 -0.07 18 1 0.00 0.00 0.02 0.20 -0.17 -0.35 -0.27 0.13 0.04 7 8 9 A A A Frequencies -- 250.8087 257.6224 307.6520 Red. masses -- 1.4942 2.0906 3.2667 Frc consts -- 0.0554 0.0817 0.1822 IR Inten -- 0.2238 1.9594 3.3250 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.01 0.00 -0.02 -0.07 -0.03 -0.09 0.01 -0.07 2 15 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.02 0.06 -0.07 3 9 0.10 0.04 0.03 0.15 0.05 0.01 -0.08 0.14 0.12 4 6 0.04 -0.08 0.05 0.03 -0.10 0.08 -0.01 -0.08 0.08 5 1 0.03 -0.17 0.05 -0.03 -0.25 0.07 -0.10 -0.29 0.05 6 1 0.14 -0.04 0.15 0.13 -0.04 0.23 0.11 0.01 0.28 7 1 0.01 -0.16 0.04 0.01 -0.17 0.09 -0.02 -0.13 0.11 8 8 -0.02 0.01 -0.03 -0.01 0.04 -0.06 -0.01 -0.05 -0.06 9 6 -0.03 0.01 -0.03 -0.05 0.04 0.00 0.01 -0.11 -0.02 10 1 -0.03 0.00 -0.03 -0.08 0.04 -0.01 -0.02 -0.14 -0.03 11 6 -0.03 0.00 -0.03 -0.12 -0.02 0.02 0.22 0.04 0.04 12 1 0.28 0.24 0.00 -0.39 -0.26 -0.01 0.22 -0.04 0.05 13 1 -0.16 -0.19 0.30 0.01 0.05 -0.26 0.18 0.38 -0.03 14 1 -0.21 -0.05 -0.36 -0.06 0.07 0.31 0.52 -0.03 0.19 15 6 0.00 0.01 -0.02 -0.03 0.05 0.03 0.02 -0.11 0.01 16 1 0.36 -0.07 0.04 -0.34 0.16 -0.03 -0.06 -0.10 -0.01 17 1 -0.14 -0.06 -0.33 0.10 0.11 0.33 0.07 -0.08 0.08 18 1 -0.19 0.15 0.26 0.13 -0.11 -0.20 0.07 -0.16 -0.06 10 11 12 A A A Frequencies -- 369.4259 402.9756 424.3665 Red. masses -- 3.0294 4.6692 4.6668 Frc consts -- 0.2436 0.4467 0.4952 IR Inten -- 11.2815 14.8162 8.3857 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.13 0.05 -0.16 0.25 -0.04 -0.11 -0.08 0.14 2 15 -0.07 -0.06 0.04 0.06 -0.11 -0.01 -0.01 0.04 0.13 3 9 0.09 -0.04 0.05 -0.02 -0.06 0.18 0.04 -0.08 -0.14 4 6 -0.02 -0.05 -0.09 -0.05 -0.01 -0.02 0.09 0.09 0.03 5 1 0.16 0.08 -0.05 -0.12 0.05 -0.03 0.26 0.23 0.07 6 1 0.00 -0.09 -0.19 -0.22 -0.06 -0.11 0.08 0.04 -0.08 7 1 -0.07 -0.14 -0.22 0.02 0.17 0.07 0.05 0.03 -0.09 8 8 -0.10 -0.05 -0.08 0.07 -0.03 -0.11 -0.06 0.17 -0.19 9 6 -0.13 0.02 -0.06 0.11 0.02 -0.15 -0.02 -0.11 -0.18 10 1 -0.18 0.03 -0.07 0.08 0.03 -0.15 -0.04 -0.16 -0.17 11 6 0.00 0.14 0.00 0.01 -0.13 0.04 0.13 -0.07 0.06 12 1 0.02 0.15 0.00 0.08 -0.38 0.08 0.33 -0.29 0.12 13 1 -0.04 0.35 -0.02 -0.01 -0.23 0.10 0.02 0.23 0.16 14 1 0.19 0.08 0.03 -0.21 0.02 0.19 0.27 -0.05 0.26 15 6 0.16 -0.04 0.03 -0.01 0.16 0.03 -0.07 -0.03 0.01 16 1 0.21 0.01 0.04 -0.02 0.44 0.01 -0.08 0.18 0.00 17 1 0.41 0.19 0.09 -0.12 0.00 0.23 -0.15 -0.14 0.14 18 1 0.24 -0.40 0.09 -0.06 0.18 0.10 -0.10 -0.01 0.06 13 14 15 A A A Frequencies -- 473.8989 498.6847 722.2138 Red. masses -- 3.5244 4.8912 4.1589 Frc consts -- 0.4663 0.7167 1.2781 IR Inten -- 16.0245 32.1023 21.0827 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.11 -0.02 -0.18 -0.03 -0.02 0.05 0.01 -0.15 2 15 0.04 -0.07 -0.01 0.17 0.01 0.01 -0.02 -0.04 -0.08 3 9 0.06 -0.06 0.07 -0.10 -0.06 0.00 0.03 -0.12 0.08 4 6 -0.03 -0.02 -0.02 0.19 0.17 0.12 0.15 0.12 0.07 5 1 -0.08 0.03 -0.02 0.08 0.16 0.10 -0.05 0.01 0.04 6 1 -0.14 -0.05 -0.08 0.07 0.15 0.10 0.09 0.16 0.19 7 1 0.01 0.09 0.04 0.25 0.30 0.22 0.23 0.25 0.26 8 8 0.06 0.25 -0.09 0.03 -0.18 -0.12 -0.07 0.15 0.24 9 6 -0.03 -0.04 0.19 -0.16 0.02 0.02 -0.10 -0.04 -0.15 10 1 -0.12 -0.10 0.17 -0.28 0.03 -0.01 0.17 0.00 -0.09 11 6 0.00 0.05 -0.02 -0.14 0.14 -0.02 -0.03 0.01 -0.03 12 1 -0.16 0.29 -0.07 -0.25 0.26 -0.05 0.27 -0.18 0.05 13 1 0.05 0.08 -0.14 -0.11 0.14 -0.09 -0.20 0.32 0.17 14 1 0.17 -0.07 -0.15 -0.08 0.08 -0.10 0.10 0.02 0.13 15 6 -0.09 -0.16 -0.02 0.01 -0.07 0.01 -0.04 -0.06 -0.01 16 1 -0.23 -0.53 -0.03 0.05 -0.17 0.02 0.11 0.20 0.00 17 1 -0.15 -0.17 -0.24 0.21 0.14 -0.04 0.01 -0.05 0.12 18 1 -0.05 0.07 -0.25 0.08 -0.29 0.02 -0.09 -0.26 0.20 16 17 18 A A A Frequencies -- 769.2597 844.9548 892.3836 Red. masses -- 3.5348 4.5104 2.3255 Frc consts -- 1.2324 1.8973 1.0911 IR Inten -- 18.6322 94.4785 7.4822 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.01 0.06 -0.01 -0.02 -0.01 0.00 0.00 -0.01 2 15 0.15 0.03 0.04 0.04 0.21 -0.01 -0.05 -0.01 -0.01 3 9 -0.03 0.08 -0.04 0.03 -0.29 0.12 0.00 0.00 0.00 4 6 -0.12 -0.18 -0.14 -0.13 0.02 -0.13 -0.04 0.05 0.05 5 1 -0.37 -0.20 -0.19 -0.23 -0.47 -0.17 0.26 0.09 0.10 6 1 -0.38 -0.23 -0.18 0.32 0.20 0.27 0.21 0.07 0.02 7 1 -0.02 0.05 0.03 -0.28 -0.45 -0.13 -0.16 -0.21 -0.18 8 8 0.05 0.05 0.11 0.01 -0.02 -0.02 0.09 -0.01 -0.03 9 6 -0.07 -0.03 -0.13 -0.01 -0.01 0.01 0.15 0.04 -0.07 10 1 0.11 0.00 -0.09 -0.01 -0.02 0.01 0.25 0.08 -0.05 11 6 -0.08 0.07 -0.02 0.00 0.00 0.00 -0.06 0.16 0.00 12 1 0.13 -0.09 0.04 -0.03 0.01 0.00 -0.07 -0.07 0.02 13 1 -0.21 0.28 0.13 0.02 -0.03 -0.01 -0.05 -0.05 0.07 14 1 -0.03 0.10 0.11 -0.02 0.01 -0.01 -0.40 0.35 0.14 15 6 -0.05 -0.10 0.00 0.00 0.01 0.00 -0.03 -0.19 0.03 16 1 0.07 0.12 0.01 0.00 -0.02 0.00 -0.04 0.03 0.02 17 1 0.00 -0.08 0.12 0.02 0.04 -0.03 -0.17 -0.38 0.22 18 1 -0.09 -0.30 0.19 0.00 0.03 -0.01 -0.10 -0.12 0.13 19 20 21 A A A Frequencies -- 933.5873 943.7989 953.3167 Red. masses -- 1.5225 1.3078 1.3107 Frc consts -- 0.7818 0.6863 0.7018 IR Inten -- 32.6809 1.3887 10.4866 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 2 15 0.04 0.03 -0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 3 9 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 4 6 -0.08 -0.05 0.12 0.01 -0.02 0.01 0.02 -0.03 0.01 5 1 0.49 0.44 0.23 -0.01 0.07 0.01 -0.02 0.06 0.00 6 1 -0.10 -0.22 -0.39 -0.11 -0.07 -0.07 -0.12 -0.07 -0.07 7 1 -0.21 -0.15 -0.40 0.05 0.08 0.02 0.06 0.10 0.03 8 8 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.00 9 6 -0.03 -0.02 0.01 -0.02 0.06 0.00 -0.02 0.05 0.00 10 1 -0.01 -0.01 0.01 0.03 -0.19 0.02 -0.10 0.40 -0.04 11 6 -0.01 -0.03 -0.01 0.09 0.01 -0.05 0.08 -0.03 0.06 12 1 0.05 0.01 0.00 0.10 -0.37 -0.01 -0.26 0.23 -0.03 13 1 -0.05 0.09 0.02 0.11 -0.30 0.05 0.27 -0.32 -0.20 14 1 0.10 -0.07 -0.01 -0.31 0.25 0.15 0.01 -0.11 -0.21 15 6 0.00 0.03 -0.01 -0.09 0.00 0.05 -0.06 -0.06 -0.05 16 1 0.02 0.03 -0.01 0.05 -0.39 0.08 0.15 0.31 -0.03 17 1 0.03 0.05 -0.02 0.21 0.34 -0.22 0.04 -0.02 0.20 18 1 0.00 0.01 0.00 0.04 -0.31 -0.01 -0.13 -0.35 0.26 22 23 24 A A A Frequencies -- 956.4396 1007.0146 1137.9003 Red. masses -- 1.7598 8.9761 1.7726 Frc consts -- 0.9485 5.3630 1.3523 IR Inten -- 74.2670 499.3608 46.1036 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 -0.01 0.01 0.01 0.07 0.00 0.00 0.02 2 15 -0.05 0.08 -0.01 -0.19 0.04 0.00 -0.01 0.01 -0.01 3 9 0.02 -0.05 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 4 6 0.09 -0.11 0.02 0.01 0.00 0.02 0.02 0.00 0.00 5 1 -0.16 0.21 -0.02 0.03 0.12 0.03 -0.03 0.01 -0.01 6 1 -0.50 -0.26 -0.25 -0.01 0.01 0.03 -0.03 -0.01 0.00 7 1 0.29 0.46 0.19 0.05 0.12 0.07 0.03 0.04 0.03 8 8 -0.02 -0.04 -0.03 0.60 -0.03 0.00 -0.01 -0.02 -0.06 9 6 0.06 -0.02 0.00 -0.27 -0.10 -0.10 0.13 0.05 0.13 10 1 0.05 -0.06 0.00 -0.05 -0.11 -0.03 0.35 0.10 0.18 11 6 -0.04 0.05 0.01 -0.07 -0.07 -0.01 -0.08 -0.06 -0.06 12 1 -0.02 0.03 0.01 0.07 0.03 0.00 0.27 -0.02 0.01 13 1 -0.05 0.06 0.03 -0.16 0.27 0.03 -0.26 0.37 0.13 14 1 -0.06 0.07 0.03 0.26 -0.24 -0.08 0.27 -0.12 0.12 15 6 0.05 -0.02 0.02 -0.04 0.08 -0.03 -0.09 0.01 -0.06 16 1 -0.10 -0.01 -0.01 0.06 0.01 -0.02 0.23 0.10 0.00 17 1 -0.13 -0.19 0.04 0.16 0.33 -0.16 0.18 0.23 0.08 18 1 0.02 0.26 -0.09 0.01 -0.14 0.00 -0.09 -0.40 0.20 25 26 27 A A A Frequencies -- 1165.9119 1207.0388 1304.3161 Red. masses -- 2.0711 1.9091 7.5480 Frc consts -- 1.6587 1.6388 7.5657 IR Inten -- 12.6742 11.0976 175.3308 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 0.02 0.49 2 15 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.30 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.03 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.25 0.10 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.02 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.27 0.02 8 8 0.01 -0.03 0.00 0.02 0.00 -0.02 -0.03 0.02 0.07 9 6 -0.04 0.23 -0.05 -0.14 0.01 0.16 0.06 -0.01 -0.03 10 1 -0.15 0.56 -0.09 -0.17 0.07 0.16 -0.54 -0.15 -0.16 11 6 0.00 -0.11 -0.06 0.06 0.02 -0.12 0.00 0.00 0.01 12 1 0.31 -0.11 -0.01 0.25 -0.47 -0.03 -0.02 0.06 0.00 13 1 -0.07 0.15 -0.01 -0.05 -0.15 0.18 0.00 0.03 -0.02 14 1 0.29 -0.20 0.00 -0.14 0.22 0.20 -0.04 0.02 0.01 15 6 0.02 -0.08 0.11 0.08 -0.03 -0.09 -0.01 0.01 0.00 16 1 -0.25 -0.35 0.08 -0.01 0.44 -0.12 0.05 -0.04 0.01 17 1 -0.16 -0.23 -0.02 -0.08 -0.26 0.24 0.00 0.01 0.02 18 1 0.03 0.15 -0.08 -0.11 0.19 0.14 0.02 -0.03 -0.03 28 29 30 A A A Frequencies -- 1365.7379 1386.9979 1389.0948 Red. masses -- 1.2883 1.2659 1.2675 Frc consts -- 1.4158 1.4348 1.4410 IR Inten -- 38.3549 7.7239 5.8018 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 2 15 0.01 0.01 0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.09 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.43 0.36 0.05 -0.01 -0.01 0.00 0.00 -0.01 0.01 6 1 0.40 0.14 0.37 0.01 -0.01 -0.02 0.02 -0.01 -0.03 7 1 0.16 0.43 0.36 -0.01 0.00 -0.03 0.00 0.01 -0.02 8 8 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 9 6 -0.01 0.00 0.00 -0.05 -0.11 0.00 -0.09 0.07 -0.01 10 1 0.06 0.03 0.02 0.49 0.72 0.07 0.78 -0.33 0.19 11 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.01 0.02 0.06 12 1 0.00 -0.01 0.00 -0.15 -0.03 -0.04 0.04 -0.08 0.07 13 1 0.00 -0.01 0.00 -0.06 0.03 0.13 0.14 -0.19 -0.14 14 1 0.01 0.00 0.00 -0.13 0.09 0.02 0.17 -0.15 -0.16 15 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.04 0.00 -0.01 16 1 0.00 0.00 0.00 0.02 0.06 0.05 -0.15 -0.04 -0.04 17 1 0.00 0.00 -0.01 0.08 0.16 -0.19 -0.07 -0.11 0.02 18 1 0.00 0.01 0.00 0.08 0.16 -0.19 -0.05 0.01 0.13 31 32 33 A A A Frequencies -- 1424.1994 1435.0725 1474.3826 Red. masses -- 1.3934 1.2490 1.0481 Frc consts -- 1.6652 1.5155 1.3424 IR Inten -- 16.5416 10.1948 6.7020 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 5 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.53 -0.29 0.06 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.35 -0.06 -0.18 7 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.30 0.62 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.09 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 10 1 -0.12 0.34 -0.05 0.10 0.03 0.03 0.01 0.01 0.00 11 6 -0.07 0.10 -0.01 0.07 -0.06 -0.01 0.00 0.00 0.00 12 1 0.22 -0.32 0.08 -0.29 0.21 -0.10 0.00 0.00 0.00 13 1 0.08 -0.40 -0.07 -0.13 0.33 0.19 0.00 0.00 0.00 14 1 0.34 -0.10 -0.06 -0.31 0.13 0.06 0.00 0.00 0.00 15 6 0.02 0.10 -0.01 0.05 0.09 -0.03 0.00 0.00 0.00 16 1 -0.06 -0.36 0.00 -0.23 -0.38 -0.05 0.00 -0.01 0.00 17 1 -0.24 -0.19 0.09 -0.26 -0.25 0.12 0.00 0.00 0.00 18 1 0.07 -0.34 0.13 -0.02 -0.33 0.32 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1475.7806 1495.8836 1499.9655 Red. masses -- 1.0477 1.0517 1.0469 Frc consts -- 1.3445 1.3866 1.3878 IR Inten -- 3.4125 0.9164 0.0971 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.53 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.45 0.13 0.54 0.01 0.00 0.00 0.01 0.00 -0.01 7 1 -0.10 -0.44 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.02 0.00 10 1 0.02 0.00 0.00 -0.03 0.15 -0.01 0.01 -0.02 0.00 11 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.03 0.02 0.02 12 1 -0.01 -0.02 0.00 0.36 -0.09 0.09 -0.29 -0.38 -0.01 13 1 0.00 0.00 0.00 0.17 0.27 -0.45 -0.09 0.18 0.16 14 1 0.00 -0.01 -0.02 -0.34 0.04 -0.21 -0.01 -0.14 -0.41 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.01 -0.02 16 1 0.00 0.00 0.00 -0.19 -0.19 -0.04 0.41 -0.26 0.07 17 1 0.00 0.00 0.00 0.24 0.18 0.16 0.05 -0.04 0.45 18 1 0.00 0.01 0.00 -0.21 0.22 0.28 0.01 0.18 -0.18 37 38 39 A A A Frequencies -- 1508.4481 1522.5941 3050.4105 Red. masses -- 1.0493 1.0523 1.0353 Frc consts -- 1.4068 1.4373 5.6759 IR Inten -- 5.1778 5.0221 11.7457 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.01 -0.03 -0.04 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.05 0.01 -0.05 0.11 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.02 -0.02 -0.01 -0.03 -0.02 -0.02 0.02 0.01 12 1 -0.28 -0.01 -0.06 0.18 0.43 -0.02 0.06 -0.03 -0.39 13 1 -0.13 -0.22 0.34 0.07 -0.23 -0.07 0.33 0.08 0.18 14 1 0.29 -0.06 0.09 0.04 0.15 0.46 -0.12 -0.28 0.11 15 6 0.02 -0.03 -0.02 -0.02 0.01 -0.02 0.02 0.03 -0.01 16 1 -0.34 -0.15 -0.06 0.32 -0.31 0.05 -0.07 0.03 0.46 17 1 0.32 0.26 0.08 0.07 -0.03 0.45 0.26 -0.26 -0.07 18 1 -0.29 0.28 0.38 -0.02 0.21 -0.11 -0.41 -0.12 -0.22 40 41 42 A A A Frequencies -- 3054.9197 3075.2203 3079.8651 Red. masses -- 1.0362 1.0332 1.0869 Frc consts -- 5.6976 5.7569 6.0742 IR Inten -- 13.1080 0.0144 2.4830 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.11 -0.03 0.57 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.07 0.53 -0.19 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.54 -0.18 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.08 10 1 0.02 0.00 -0.06 0.00 0.00 -0.01 -0.20 0.05 0.94 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 12 1 -0.08 0.04 0.48 0.00 0.00 0.00 0.02 -0.01 -0.11 13 1 -0.38 -0.09 -0.20 0.00 0.00 0.00 -0.10 -0.03 -0.05 14 1 0.15 0.34 -0.14 0.00 0.00 0.00 0.04 0.09 -0.03 15 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 -0.06 0.02 0.39 0.00 0.00 0.00 0.02 -0.01 -0.11 17 1 0.22 -0.22 -0.06 0.00 0.00 0.00 0.06 -0.06 -0.01 18 1 -0.33 -0.10 -0.18 0.00 0.00 0.00 -0.10 -0.03 -0.05 43 44 45 A A A Frequencies -- 3123.3724 3131.8123 3136.6161 Red. masses -- 1.1029 1.1018 1.1032 Frc consts -- 6.3393 6.3672 6.3947 IR Inten -- 0.8694 42.2041 14.4030 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 -0.04 0.01 0.20 0.01 0.00 -0.03 11 6 -0.03 -0.01 -0.05 -0.04 -0.02 -0.06 -0.05 -0.06 0.03 12 1 -0.08 0.03 0.43 -0.09 0.04 0.48 0.04 -0.04 -0.31 13 1 0.38 0.09 0.20 0.50 0.11 0.26 0.27 0.05 0.16 14 1 -0.01 -0.01 -0.01 0.02 0.05 -0.03 0.27 0.65 -0.26 15 6 0.04 0.01 0.06 -0.04 0.00 -0.04 0.03 -0.02 -0.02 16 1 0.09 -0.03 -0.52 -0.06 0.01 0.32 -0.03 0.01 0.19 17 1 -0.05 0.06 0.03 0.13 -0.14 -0.04 -0.29 0.29 0.07 18 1 -0.49 -0.15 -0.25 0.41 0.13 0.22 -0.10 -0.03 -0.06 46 47 48 A A A Frequencies -- 3139.1135 3167.9108 3169.9146 Red. masses -- 1.1029 1.1036 1.1044 Frc consts -- 6.4035 6.5257 6.5383 IR Inten -- 23.4701 0.9798 1.3369 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 0.06 0.02 0.02 0.05 -0.08 5 1 0.00 0.00 0.00 0.04 0.02 -0.29 -0.14 -0.02 0.74 6 1 0.00 0.00 0.00 0.05 -0.48 0.18 0.08 -0.60 0.20 7 1 0.00 0.00 0.00 0.75 -0.23 -0.14 -0.13 0.05 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.03 0.25 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 -0.34 0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.01 0.42 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.50 0.51 0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 140.04025 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 650.613341585.633631744.98177 X 0.99936 0.03269 0.01470 Y -0.03351 0.99767 0.05936 Z -0.01273 -0.05982 0.99813 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13313 0.05462 0.04964 Rotational constants (GHZ): 2.77391 1.13818 1.03425 Zero-point vibrational energy 381626.1 (Joules/Mol) 91.21083 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.35 87.85 204.84 254.16 318.79 (Kelvin) 344.65 360.86 370.66 442.64 531.52 579.79 610.57 681.83 717.50 1039.10 1106.79 1215.70 1283.94 1343.22 1357.91 1371.61 1376.10 1448.87 1637.18 1677.49 1736.66 1876.62 1964.99 1995.58 1998.60 2049.10 2064.75 2121.31 2123.32 2152.24 2158.11 2170.32 2190.67 4388.85 4395.34 4424.55 4431.23 4493.83 4505.97 4512.89 4516.48 4557.91 4560.79 Zero-point correction= 0.145354 (Hartree/Particle) Thermal correction to Energy= 0.155598 Thermal correction to Enthalpy= 0.156542 Thermal correction to Gibbs Free Energy= 0.109229 Sum of electronic and zero-point Energies= -750.055078 Sum of electronic and thermal Energies= -750.044833 Sum of electronic and thermal Enthalpies= -750.043889 Sum of electronic and thermal Free Energies= -750.091203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.639 35.954 99.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.722 Rotational 0.889 2.981 28.978 Vibrational 95.862 29.993 29.880 Vibration 1 0.594 1.984 5.776 Vibration 2 0.597 1.973 4.423 Vibration 3 0.616 1.911 2.772 Vibration 4 0.628 1.871 2.364 Vibration 5 0.648 1.808 1.946 Vibration 6 0.657 1.780 1.806 Vibration 7 0.663 1.761 1.725 Vibration 8 0.667 1.750 1.678 Vibration 9 0.698 1.659 1.375 Vibration 10 0.742 1.535 1.082 Vibration 11 0.768 1.464 0.952 Vibration 12 0.786 1.417 0.877 Vibration 13 0.831 1.308 0.727 Vibration 14 0.854 1.253 0.661 Q Log10(Q) Ln(Q) Total Bot 0.573348D-50 -50.241581 -115.685517 Total V=0 0.413373D+17 16.616342 38.260542 Vib (Bot) 0.183265D-63 -63.736921 -146.759684 Vib (Bot) 1 0.671609D+01 0.827117 1.904506 Vib (Bot) 2 0.338158D+01 0.529120 1.218343 Vib (Bot) 3 0.142728D+01 0.154510 0.355773 Vib (Bot) 4 0.113830D+01 0.056258 0.129540 Vib (Bot) 5 0.892158D+00 -0.049558 -0.114112 Vib (Bot) 6 0.818716D+00 -0.086867 -0.200018 Vib (Bot) 7 0.777871D+00 -0.109092 -0.251194 Vib (Bot) 8 0.754818D+00 -0.122158 -0.281279 Vib (Bot) 9 0.615468D+00 -0.210795 -0.485373 Vib (Bot) 10 0.493009D+00 -0.307145 -0.707227 Vib (Bot) 11 0.441335D+00 -0.355231 -0.817951 Vib (Bot) 12 0.412384D+00 -0.384699 -0.885801 Vib (Bot) 13 0.354758D+00 -0.450068 -1.036321 Vib (Bot) 14 0.329958D+00 -0.481542 -1.108791 Vib (V=0) 0.132131D+04 3.121003 7.186375 Vib (V=0) 1 0.723468D+01 0.859419 1.978886 Vib (V=0) 2 0.391834D+01 0.593103 1.365669 Vib (V=0) 3 0.201233D+01 0.303699 0.699293 Vib (V=0) 4 0.174328D+01 0.241366 0.555767 Vib (V=0) 5 0.152272D+01 0.182619 0.420495 Vib (V=0) 6 0.145932D+01 0.164151 0.377971 Vib (V=0) 7 0.142471D+01 0.153726 0.353966 Vib (V=0) 8 0.140540D+01 0.147800 0.340322 Vib (V=0) 9 0.129297D+01 0.111588 0.256941 Vib (V=0) 10 0.120218D+01 0.079970 0.184137 Vib (V=0) 11 0.116692D+01 0.067040 0.154364 Vib (V=0) 12 0.114812D+01 0.059988 0.138126 Vib (V=0) 13 0.111307D+01 0.046522 0.107121 Vib (V=0) 14 0.109906D+01 0.041021 0.094455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.651380D+08 7.813835 17.992019 Rotational 0.480291D+06 5.681505 13.082148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004019 0.000005740 0.000000199 2 15 0.000014642 -0.000014248 0.000011886 3 9 -0.000001505 0.000000349 -0.000003568 4 6 -0.000000222 -0.000005835 0.000004473 5 1 0.000001978 0.000003684 0.000000742 6 1 -0.000002284 0.000003814 -0.000001341 7 1 -0.000000503 0.000001048 -0.000000786 8 8 0.000008975 0.000015001 -0.000029715 9 6 -0.000018076 -0.000013647 0.000023235 10 1 0.000001662 -0.000000795 -0.000003029 11 6 -0.000003588 0.000002990 -0.000002284 12 1 -0.000001535 0.000000436 -0.000000785 13 1 0.000000036 -0.000000710 0.000000478 14 1 -0.000002691 -0.000001269 -0.000000087 15 6 0.000005674 0.000010289 0.000001924 16 1 0.000000842 -0.000001744 -0.000000586 17 1 0.000000783 -0.000002455 -0.000000154 18 1 -0.000000169 -0.000002647 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029715 RMS 0.000007665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026243 RMS 0.000003864 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00193 0.00282 0.00305 0.00424 Eigenvalues --- 0.03683 0.03847 0.03942 0.04416 0.04516 Eigenvalues --- 0.04545 0.04673 0.05843 0.06941 0.07140 Eigenvalues --- 0.09252 0.11025 0.11729 0.11931 0.12300 Eigenvalues --- 0.12571 0.12831 0.13297 0.14456 0.14848 Eigenvalues --- 0.15672 0.16794 0.18241 0.19414 0.19740 Eigenvalues --- 0.21632 0.25582 0.28027 0.29128 0.31705 Eigenvalues --- 0.33412 0.33904 0.34029 0.34100 0.34235 Eigenvalues --- 0.34418 0.34743 0.34838 0.34857 0.34922 Eigenvalues --- 0.35227 0.39512 0.65639 Angle between quadratic step and forces= 79.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024958 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79362 -0.00001 0.00000 -0.00001 -0.00001 2.79361 R2 3.02399 0.00000 0.00000 -0.00001 -0.00001 3.02397 R3 3.40556 0.00000 0.00000 0.00001 0.00001 3.40557 R4 3.03239 0.00001 0.00000 0.00005 0.00005 3.03244 R5 2.06315 0.00000 0.00000 0.00001 0.00001 2.06315 R6 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R7 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R8 2.77636 -0.00003 0.00000 -0.00013 -0.00013 2.77623 R9 2.06876 0.00000 0.00000 0.00001 0.00001 2.06877 R10 2.87340 0.00001 0.00000 0.00003 0.00003 2.87343 R11 2.87937 0.00001 0.00000 0.00005 0.00005 2.87942 R12 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 R13 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R14 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R15 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R16 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R17 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A1 1.96094 0.00000 0.00000 0.00001 0.00001 1.96095 A2 2.06401 0.00000 0.00000 0.00005 0.00005 2.06406 A3 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A4 1.77759 0.00000 0.00000 0.00001 0.00001 1.77759 A5 1.79373 0.00000 0.00000 -0.00001 -0.00001 1.79372 A6 1.78824 0.00000 0.00000 -0.00006 -0.00006 1.78818 A7 1.92895 0.00000 0.00000 -0.00006 -0.00006 1.92888 A8 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A9 1.90391 0.00000 0.00000 0.00004 0.00004 1.90395 A10 1.91124 0.00000 0.00000 -0.00002 -0.00002 1.91121 A11 1.91283 0.00000 0.00000 0.00001 0.00001 1.91284 A12 1.90361 0.00000 0.00000 0.00004 0.00004 1.90365 A13 2.10348 0.00000 0.00000 0.00002 0.00002 2.10349 A14 1.87138 0.00000 0.00000 0.00005 0.00005 1.87144 A15 1.85458 0.00000 0.00000 0.00002 0.00002 1.85460 A16 1.90221 0.00000 0.00000 0.00002 0.00002 1.90223 A17 1.92311 0.00000 0.00000 -0.00004 -0.00004 1.92307 A18 1.92482 0.00000 0.00000 -0.00004 -0.00004 1.92478 A19 1.98307 0.00000 0.00000 -0.00001 -0.00001 1.98306 A20 1.93068 0.00000 0.00000 0.00002 0.00002 1.93071 A21 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91979 A22 1.93333 0.00000 0.00000 -0.00001 -0.00001 1.93333 A23 1.89190 0.00000 0.00000 0.00001 0.00001 1.89191 A24 1.89469 0.00000 0.00000 -0.00001 -0.00001 1.89468 A25 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A26 1.92774 0.00000 0.00000 -0.00001 -0.00001 1.92773 A27 1.94057 0.00000 0.00000 -0.00002 -0.00002 1.94055 A28 1.92096 0.00000 0.00000 -0.00001 -0.00001 1.92096 A29 1.89196 0.00000 0.00000 0.00001 0.00001 1.89197 A30 1.89282 0.00000 0.00000 0.00002 0.00002 1.89284 A31 1.88857 0.00000 0.00000 0.00001 0.00001 1.88858 D1 -3.13224 0.00000 0.00000 -0.00067 -0.00067 -3.13291 D2 -1.03054 0.00000 0.00000 -0.00073 -0.00073 -1.03127 D3 1.04675 0.00000 0.00000 -0.00066 -0.00066 1.04609 D4 0.99305 0.00000 0.00000 -0.00072 -0.00072 0.99233 D5 3.09475 0.00000 0.00000 -0.00079 -0.00079 3.09396 D6 -1.11115 0.00000 0.00000 -0.00072 -0.00072 -1.11187 D7 -0.85915 0.00000 0.00000 -0.00070 -0.00070 -0.85984 D8 1.24256 0.00000 0.00000 -0.00076 -0.00076 1.24179 D9 -2.96334 0.00000 0.00000 -0.00069 -0.00069 -2.96403 D10 -0.56944 0.00000 0.00000 -0.00004 -0.00004 -0.56948 D11 1.58716 0.00000 0.00000 -0.00003 -0.00003 1.58713 D12 -2.85631 0.00000 0.00000 -0.00004 -0.00004 -2.85635 D13 0.51499 0.00000 0.00000 0.00009 0.00009 0.51508 D14 2.57137 0.00000 0.00000 0.00009 0.00009 2.57146 D15 -1.56848 0.00000 0.00000 0.00010 0.00010 -1.56838 D16 1.06737 0.00000 0.00000 0.00003 0.00003 1.06740 D17 -3.12628 0.00000 0.00000 0.00005 0.00005 -3.12624 D18 -1.03443 0.00000 0.00000 0.00003 0.00003 -1.03440 D19 3.08913 0.00000 0.00000 0.00008 0.00008 3.08921 D20 -1.10453 0.00000 0.00000 0.00010 0.00010 -1.10443 D21 0.98733 0.00000 0.00000 0.00008 0.00008 0.98741 D22 -1.02412 0.00000 0.00000 0.00000 0.00000 -1.02413 D23 1.06541 0.00000 0.00000 0.00001 0.00001 1.06542 D24 -3.12593 0.00000 0.00000 0.00000 0.00000 -3.12593 D25 -1.04500 0.00000 0.00000 -0.00003 -0.00003 -1.04503 D26 1.05619 0.00000 0.00000 -0.00004 -0.00004 1.05615 D27 -3.13455 0.00000 0.00000 -0.00005 -0.00005 -3.13460 D28 -3.09493 0.00000 0.00000 -0.00008 -0.00008 -3.09501 D29 -0.99374 0.00000 0.00000 -0.00009 -0.00009 -0.99383 D30 1.09871 0.00000 0.00000 -0.00010 -0.00010 1.09861 D31 1.01925 0.00000 0.00000 0.00000 0.00000 1.01925 D32 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D33 -1.07029 0.00000 0.00000 -0.00001 -0.00001 -1.07031 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-7.025224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4783 -DE/DX = 0.0 ! ! R2 R(2,3) 1.6002 -DE/DX = 0.0 ! ! R3 R(2,4) 1.8021 -DE/DX = 0.0 ! ! R4 R(2,8) 1.6047 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R7 R(4,7) 1.092 -DE/DX = 0.0 ! ! R8 R(8,9) 1.4692 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5205 -DE/DX = 0.0 ! ! R11 R(9,15) 1.5237 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0945 -DE/DX = 0.0 ! ! R16 R(15,17) 1.093 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 112.3535 -DE/DX = 0.0 ! ! A2 A(1,2,4) 118.2593 -DE/DX = 0.0 ! ! A3 A(1,2,8) 116.9649 -DE/DX = 0.0 ! ! A4 A(3,2,4) 101.8481 -DE/DX = 0.0 ! ! A5 A(3,2,8) 102.773 -DE/DX = 0.0 ! ! A6 A(4,2,8) 102.4583 -DE/DX = 0.0 ! ! A7 A(2,4,5) 110.5204 -DE/DX = 0.0 ! ! A8 A(2,4,6) 109.0385 -DE/DX = 0.0 ! ! A9 A(2,4,7) 109.0858 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.5058 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.5969 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0689 -DE/DX = 0.0 ! ! A13 A(2,8,9) 120.5204 -DE/DX = 0.0 ! ! A14 A(8,9,10) 107.2224 -DE/DX = 0.0 ! ! A15 A(8,9,11) 106.2597 -DE/DX = 0.0 ! ! A16 A(8,9,15) 108.9888 -DE/DX = 0.0 ! ! A17 A(10,9,11) 110.1861 -DE/DX = 0.0 ! ! A18 A(10,9,15) 110.2841 -DE/DX = 0.0 ! ! A19 A(11,9,15) 113.6214 -DE/DX = 0.0 ! ! A20 A(9,11,12) 110.62 -DE/DX = 0.0 ! ! A21 A(9,11,13) 109.9969 -DE/DX = 0.0 ! ! A22 A(9,11,14) 110.7719 -DE/DX = 0.0 ! ! A23 A(12,11,13) 108.3978 -DE/DX = 0.0 ! ! A24 A(12,11,14) 108.5575 -DE/DX = 0.0 ! ! A25 A(13,11,14) 108.4272 -DE/DX = 0.0 ! ! A26 A(9,15,16) 110.4512 -DE/DX = 0.0 ! ! A27 A(9,15,17) 111.1864 -DE/DX = 0.0 ! ! A28 A(9,15,18) 110.0631 -DE/DX = 0.0 ! ! A29 A(16,15,17) 108.4013 -DE/DX = 0.0 ! ! A30 A(16,15,18) 108.4506 -DE/DX = 0.0 ! ! A31 A(17,15,18) 108.2073 -DE/DX = 0.0 ! ! D1 D(1,2,4,5) -179.4643 -DE/DX = 0.0 ! ! D2 D(1,2,4,6) -59.0455 -DE/DX = 0.0 ! ! D3 D(1,2,4,7) 59.9744 -DE/DX = 0.0 ! ! D4 D(3,2,4,5) 56.8974 -DE/DX = 0.0 ! ! D5 D(3,2,4,6) 177.3161 -DE/DX = 0.0 ! ! D6 D(3,2,4,7) -63.664 -DE/DX = 0.0 ! ! D7 D(8,2,4,5) -49.2255 -DE/DX = 0.0 ! ! D8 D(8,2,4,6) 71.1933 -DE/DX = 0.0 ! ! D9 D(8,2,4,7) -169.7869 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -32.6267 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 90.9376 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -163.6545 -DE/DX = 0.0 ! ! D13 D(2,8,9,10) 29.5066 -DE/DX = 0.0 ! ! D14 D(2,8,9,11) 147.3288 -DE/DX = 0.0 ! ! D15 D(2,8,9,15) -89.8671 -DE/DX = 0.0 ! ! D16 D(8,9,11,12) 61.1559 -DE/DX = 0.0 ! ! D17 D(8,9,11,13) -179.1229 -DE/DX = 0.0 ! ! D18 D(8,9,11,14) -59.2685 -DE/DX = 0.0 ! ! D19 D(10,9,11,12) 176.9941 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) -63.2847 -DE/DX = 0.0 ! ! D21 D(10,9,11,14) 56.5697 -DE/DX = 0.0 ! ! D22 D(15,9,11,12) -58.678 -DE/DX = 0.0 ! ! D23 D(15,9,11,13) 61.0432 -DE/DX = 0.0 ! ! D24 D(15,9,11,14) -179.1024 -DE/DX = 0.0 ! ! D25 D(8,9,15,16) -59.8742 -DE/DX = 0.0 ! ! D26 D(8,9,15,17) 60.515 -DE/DX = 0.0 ! ! D27 D(8,9,15,18) -179.5964 -DE/DX = 0.0 ! ! D28 D(10,9,15,16) -177.3262 -DE/DX = 0.0 ! ! D29 D(10,9,15,17) -56.937 -DE/DX = 0.0 ! ! D30 D(10,9,15,18) 62.9516 -DE/DX = 0.0 ! ! D31 D(11,9,15,16) 58.3988 -DE/DX = 0.0 ! ! D32 D(11,9,15,17) 178.788 -DE/DX = 0.0 ! ! D33 D(11,9,15,18) -61.3234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|C4H10F1O2P1|PG17 16|09-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||Sarin Attempt||0,1|O,-0.7981946338,-3.0425149572,- 1.5435123808|P,-1.7161957397,-1.9545489208,-1.1447214379|F,-1.04352812 45,-0.9411628053,-0.1048715445|C,-3.2439402077,-2.3951703674,-0.296445 9953|H,-3.8277705503,-1.5007679822,-0.0702823947|H,-3.8278331044,-3.05 94324874,-0.9365016133|H,-2.9995837211,-2.9172888404,0.6310412995|O,-2 .2350575215,-0.9775666901,-2.3071576993|C,-1.3750999723,-0.6620935383, -3.4558354958|H,-0.721362659,-1.5251024832,-3.6180062165|C,-2.30426459 79,-0.4768804922,-4.6451154577|H,-2.9971589589,0.3515554946,-4.4675633 477|H,-1.7215592268,-0.2531767998,-5.5440058498|H,-2.8861258186,-1.384 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:52:25 2017.