Entering Gaussian System, Link 0=g03 Input=mol16.com Output=mol16.log Initial command: /opt/n1ge6/gaussian/tar/g03/l1.exe /home/prachi/Gau-29356.inp -scrdir=/home/prachi/ Entering Link 1 = /opt/n1ge6/gaussian/tar/g03/l1.exe PID= 29358. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64S-G03RevE.01 11-Sep-2007 31-Oct-2009 ****************************************** %chk=mol16 ---------------------------------------------------------------- #B3LYP/LANL2DZ SCF=tight Test Pop=(MK,ReadRadii) iop(6/33=2) opt ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=101,28=1,33=2/1,2; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=101,28=1,33=2/1,2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=101,28=1,33=2/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0169 1.3921 0.0097 C 1.1701 2.0948 0.0021 C 2.3776 1.4193 -0.0135 C 2.4036 0.0359 -0.0216 C 1.2241 -0.6793 -0.0137 C 0.0021 -0.0041 0.002 C -1.2651 -0.7633 0.011 O -1.2455 -1.9779 0.0047 O -2.4424 -0.1088 0.0262 Hg 4.179 2.4986 -0.0256 O 5.8517 3.5009 -0.0368 H -0.9586 1.9205 0.026 H 1.157 3.1747 0.0081 H 3.3496 -0.4851 -0.0345 H 1.2458 -1.7591 -0.0205 H -3.2719 -0.6058 0.0321 H 6.5671 2.8505 -0.0474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3794 estimate D2E/DX2 ! ! R2 R(1,6) 1.3964 estimate D2E/DX2 ! ! R3 R(1,12) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.3837 estimate D2E/DX2 ! ! R5 R(2,13) 1.08 estimate D2E/DX2 ! ! R6 R(3,4) 1.3837 estimate D2E/DX2 ! ! R7 R(3,10) 2.1 estimate D2E/DX2 ! ! R8 R(4,5) 1.3794 estimate D2E/DX2 ! ! R9 R(4,14) 1.0801 estimate D2E/DX2 ! ! R10 R(5,6) 1.3962 estimate D2E/DX2 ! ! R11 R(5,15) 1.08 estimate D2E/DX2 ! ! R12 R(6,7) 1.4772 estimate D2E/DX2 ! ! R13 R(7,8) 1.2148 estimate D2E/DX2 ! ! R14 R(7,9) 1.3471 estimate D2E/DX2 ! ! R15 R(9,16) 0.967 estimate D2E/DX2 ! ! R16 R(10,11) 1.95 estimate D2E/DX2 ! ! R17 R(11,17) 0.9669 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8427 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0785 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0782 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1526 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.9273 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.9201 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3019 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.8504 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.8477 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1508 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.9217 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.9274 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.8485 estimate D2E/DX2 ! ! A14 A(4,5,15) 120.076 estimate D2E/DX2 ! ! A15 A(6,5,15) 120.0755 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7034 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.1435 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.153 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.9989 estimate D2E/DX2 ! ! A20 A(6,7,9) 120.0042 estimate D2E/DX2 ! ! A21 A(8,7,9) 119.997 estimate D2E/DX2 ! ! A22 A(7,9,16) 120.0025 estimate D2E/DX2 ! ! A23 A(10,11,17) 106.7967 estimate D2E/DX2 ! ! A24 L(3,10,11,2,-1) 179.9972 estimate D2E/DX2 ! ! A25 L(3,10,11,2,-2) 179.9974 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0183 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9963 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.7471 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.2676 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0163 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9581 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.7451 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.2293 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0008 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.9799 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.9845 estimate D2E/DX2 ! ! D12 D(13,2,3,10) -0.0054 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0221 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9556 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9988 estimate D2E/DX2 ! ! D16 D(10,3,4,14) -0.0235 estimate D2E/DX2 ! ! D17 D(2,3,11,17) -179.999 estimate D2E/DX2 ! ! D18 D(4,3,11,17) -0.0193 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.024 estimate D2E/DX2 ! ! D20 D(3,4,5,15) 179.9716 estimate D2E/DX2 ! ! D21 D(14,4,5,6) -179.9538 estimate D2E/DX2 ! ! D22 D(14,4,5,15) -0.0062 estimate D2E/DX2 ! ! D23 D(4,5,6,1) -0.0048 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -179.9792 estimate D2E/DX2 ! ! D25 D(15,5,6,1) -179.9524 estimate D2E/DX2 ! ! D26 D(15,5,6,7) 0.0732 estimate D2E/DX2 ! ! D27 D(1,6,7,8) -179.9766 estimate D2E/DX2 ! ! D28 D(1,6,7,9) 0.0231 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -0.0023 estimate D2E/DX2 ! ! D30 D(5,6,7,9) 179.9973 estimate D2E/DX2 ! ! D31 D(6,7,9,16) -179.9994 estimate D2E/DX2 ! ! D32 D(8,7,9,16) 0.0003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 84 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016900 1.392100 0.009700 2 6 0 1.170100 2.094800 0.002100 3 6 0 2.377600 1.419300 -0.013500 4 6 0 2.403600 0.035900 -0.021600 5 6 0 1.224100 -0.679300 -0.013700 6 6 0 0.002100 -0.004100 0.002000 7 6 0 -1.265100 -0.763300 0.011000 8 8 0 -1.245500 -1.977900 0.004700 9 8 0 -2.442400 -0.108800 0.026200 10 80 0 4.179000 2.498600 -0.025600 11 8 0 5.851700 3.500900 -0.036800 12 1 0 -0.958600 1.920500 0.026000 13 1 0 1.157000 3.174700 0.008100 14 1 0 3.349600 -0.485100 -0.034500 15 1 0 1.245800 -1.759100 -0.020500 16 1 0 -3.271900 -0.605800 0.032100 17 1 0 6.567100 2.850500 -0.047400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379425 0.000000 3 C 2.394767 1.383691 0.000000 4 C 2.774721 2.400240 1.383668 0.000000 5 C 2.414814 2.774671 2.394720 1.379418 0.000000 6 C 1.396351 2.402000 2.769352 2.401949 1.396218 7 C 2.490734 3.754865 4.246599 3.754883 2.490739 8 O 3.586974 4.735189 4.966704 4.167975 2.790273 9 O 2.852372 4.231618 5.056586 4.848396 3.710833 10 Hg 4.339489 3.036001 2.100018 3.035943 4.339427 11 O 6.236158 4.888354 4.050058 4.888338 6.236128 12 H 1.079940 2.135958 3.373869 3.854656 3.394807 13 H 2.134410 1.079996 2.138167 3.377419 3.854646 14 H 3.854758 3.377491 2.138215 1.080057 2.134455 15 H 3.394906 3.854710 3.373907 2.136007 1.080039 16 H 3.819310 5.198606 6.001663 5.711914 4.496834 17 H 6.743830 5.449875 4.427346 5.025671 6.403770 6 7 8 9 10 6 C 0.000000 7 C 1.477248 0.000000 8 O 2.335037 1.214774 0.000000 9 O 2.446861 1.347084 2.219587 0.000000 10 Hg 4.869370 6.346618 7.033148 7.116471 0.000000 11 O 6.819410 8.296658 8.966004 9.045772 1.950040 12 H 2.151187 2.701287 3.909001 2.513906 5.170280 13 H 3.382100 4.623248 5.685183 4.872102 3.096891 14 H 3.382078 4.623302 4.831659 5.804528 3.096845 15 H 2.151121 2.701338 2.501017 4.040853 5.170271 16 H 3.328968 2.013082 2.447388 0.967013 8.071960 17 H 7.158939 8.625910 9.184382 9.483352 2.413986 11 12 13 14 15 11 O 0.000000 12 H 6.991552 0.000000 13 H 4.706233 2.459492 0.000000 14 H 4.706241 4.934689 4.266550 0.000000 15 H 6.991579 4.289638 4.934682 2.459522 0.000000 16 H 10.005489 3.425432 5.823050 6.622935 4.662883 17 H 0.966918 7.583301 5.420089 4.634512 7.040268 16 17 16 H 0.000000 17 H 10.428722 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349227 -1.163927 -0.000613 2 6 0 0.969871 -1.177790 -0.000190 3 6 0 0.262848 0.011629 0.000029 4 6 0 0.933022 1.222167 -0.000192 5 6 0 2.312147 1.250602 -0.000172 6 6 0 3.031872 0.054182 -0.000434 7 6 0 4.508947 0.076783 0.000051 8 8 0 5.100147 1.137989 0.000636 9 8 0 5.200343 -1.079335 -0.000149 10 80 0 -1.836924 -0.020551 0.000034 11 8 0 -3.786734 -0.050528 0.000074 12 1 0 2.899843 -2.092946 0.003342 13 1 0 0.440493 -2.119146 -0.000268 14 1 0 0.374998 2.146901 -0.000745 15 1 0 2.834026 2.196185 -0.000808 16 1 0 6.167243 -1.064512 0.000176 17 1 0 -4.080346 0.870733 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9035007 0.2181019 0.2065607 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 571.5926849669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2220 LenP2D= 10842. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 80. EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -538.675810615 A.U. after 22 cycles Convg = 0.5367D-08 -V/T = 2.0296 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19229 -19.13894 -19.10562 -10.34746 -10.22600 Alpha occ. eigenvalues -- -10.21336 -10.21271 -10.21066 -10.21005 -10.20906 Alpha occ. eigenvalues -- -1.13472 -1.03986 -0.95831 -0.88824 -0.78805 Alpha occ. eigenvalues -- -0.77504 -0.68683 -0.63641 -0.62267 -0.59177 Alpha occ. eigenvalues -- -0.57668 -0.57614 -0.56352 -0.56206 -0.55849 Alpha occ. eigenvalues -- -0.48368 -0.47018 -0.46886 -0.45738 -0.45188 Alpha occ. eigenvalues -- -0.44648 -0.41312 -0.38854 -0.38609 -0.36170 Alpha occ. eigenvalues -- -0.32983 -0.31921 -0.28415 -0.28215 -0.27706 Alpha occ. eigenvalues -- -0.27591 -0.26819 Alpha virt. eigenvalues -- -0.06444 -0.02767 -0.02202 -0.01430 -0.00254 Alpha virt. eigenvalues -- 0.04446 0.05324 0.06304 0.13109 0.14529 Alpha virt. eigenvalues -- 0.14812 0.17211 0.18188 0.20045 0.20338 Alpha virt. eigenvalues -- 0.20955 0.21533 0.22677 0.23055 0.25638 Alpha virt. eigenvalues -- 0.27607 0.28031 0.31296 0.32686 0.32797 Alpha virt. eigenvalues -- 0.33632 0.35289 0.37018 0.38562 0.38880 Alpha virt. eigenvalues -- 0.40604 0.41405 0.42122 0.42639 0.44232 Alpha virt. eigenvalues -- 0.45969 0.46879 0.47717 0.49024 0.50188 Alpha virt. eigenvalues -- 0.51655 0.52238 0.54173 0.58084 0.61190 Alpha virt. eigenvalues -- 0.65113 0.66486 0.68840 0.69633 0.69688 Alpha virt. eigenvalues -- 0.72189 0.73289 0.75584 0.76871 0.79094 Alpha virt. eigenvalues -- 0.80521 0.83695 0.86260 0.89582 0.90642 Alpha virt. eigenvalues -- 0.93382 1.02047 1.04636 1.05222 1.08926 Alpha virt. eigenvalues -- 1.12364 1.18359 1.20133 1.25107 1.30487 Alpha virt. eigenvalues -- 1.32876 1.34389 1.51542 1.62412 1.75637 Alpha virt. eigenvalues -- 1.80506 1.92925 7.38077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373520 0.512979 -0.054917 -0.060585 -0.128735 0.368434 2 C 0.512979 5.394707 0.392185 -0.108957 -0.057608 -0.046687 3 C -0.054917 0.392185 5.031902 0.397431 -0.066355 -0.064867 4 C -0.060585 -0.108957 0.397431 5.413855 0.537030 -0.068366 5 C -0.128735 -0.057608 -0.066355 0.537030 5.317428 0.499018 6 C 0.368434 -0.046687 -0.064867 -0.068366 0.499018 5.021877 7 C 0.005817 -0.005202 -0.000727 -0.003845 -0.041221 0.120215 8 O -0.003634 -0.000153 -0.000046 0.000121 0.008927 -0.063765 9 O 0.031396 0.001123 0.000106 -0.000303 -0.010024 -0.059133 10 Hg 0.002908 -0.035249 0.410611 -0.050755 -0.000193 -0.004172 11 O 0.000001 -0.000205 0.003688 -0.001254 -0.000023 -0.000001 12 H 0.312744 -0.043213 0.000520 0.000588 0.007544 0.004701 13 H -0.030527 0.304938 -0.025407 0.008649 0.000012 -0.000453 14 H 0.000088 0.008448 -0.023957 0.304980 -0.033195 -0.000335 15 H 0.008217 0.000335 0.000580 -0.047770 0.307964 0.010072 16 H -0.000884 -0.000041 -0.000002 0.000014 0.000237 0.006380 17 H 0.000001 0.000052 -0.000202 -0.000141 -0.000003 -0.000000 7 8 9 10 11 12 1 C 0.005817 -0.003634 0.031396 0.002908 0.000001 0.312744 2 C -0.005202 -0.000153 0.001123 -0.035249 -0.000205 -0.043213 3 C -0.000727 -0.000046 0.000106 0.410611 0.003688 0.000520 4 C -0.003845 0.000121 -0.000303 -0.050755 -0.001254 0.000588 5 C -0.041221 0.008927 -0.010024 -0.000193 -0.000023 0.007544 6 C 0.120215 -0.063765 -0.059133 -0.004172 -0.000001 0.004701 7 C 4.899854 0.641777 0.273520 -0.000712 -0.000000 -0.007210 8 O 0.641777 7.775620 -0.097875 0.000009 0.000000 0.000083 9 O 0.273520 -0.097875 8.068048 0.000020 0.000000 0.003628 10 Hg -0.000712 0.000009 0.000020 10.813436 0.259119 0.000036 11 O -0.000000 0.000000 0.000000 0.259119 8.265453 0.000000 12 H -0.007210 0.000083 0.003628 0.000036 0.000000 0.453160 13 H 0.000135 0.000001 0.000006 -0.003306 0.000055 -0.000371 14 H -0.000228 0.000003 0.000000 -0.000823 0.000077 0.000005 15 H -0.004165 0.007675 0.000196 -0.000297 0.000000 -0.000100 16 H -0.028655 0.004303 0.256505 0.000000 -0.000000 -0.000061 17 H -0.000000 -0.000000 -0.000000 -0.044245 0.224095 0.000000 13 14 15 16 17 1 C -0.030527 0.000088 0.008217 -0.000884 0.000001 2 C 0.304938 0.008448 0.000335 -0.000041 0.000052 3 C -0.025407 -0.023957 0.000580 -0.000002 -0.000202 4 C 0.008649 0.304980 -0.047770 0.000014 -0.000141 5 C 0.000012 -0.033195 0.307964 0.000237 -0.000003 6 C -0.000453 -0.000335 0.010072 0.006380 -0.000000 7 C 0.000135 -0.000228 -0.004165 -0.028655 -0.000000 8 O 0.000001 0.000003 0.007675 0.004303 -0.000000 9 O 0.000006 0.000000 0.000196 0.256505 -0.000000 10 Hg -0.003306 -0.000823 -0.000297 0.000000 -0.044245 11 O 0.000055 0.000077 0.000000 -0.000000 0.224095 12 H -0.000371 0.000005 -0.000100 -0.000061 0.000000 13 H 0.524412 -0.000081 0.000005 -0.000000 -0.000001 14 H -0.000081 0.525146 -0.000506 -0.000000 -0.000009 15 H 0.000005 -0.000506 0.443635 -0.000001 -0.000000 16 H -0.000000 -0.000000 -0.000001 0.359450 0.000000 17 H -0.000001 -0.000009 -0.000000 0.000000 0.481400 Mulliken atomic charges: 1 1 C -0.336823 2 C -0.317451 3 C -0.000543 4 C -0.320692 5 C -0.340803 6 C 0.277083 7 C 0.150649 8 O -0.273046 9 O -0.467213 10 Hg 0.653612 11 O -0.751006 12 H 0.267946 13 H 0.221933 14 H 0.220385 15 H 0.274160 16 H 0.402755 17 H 0.339054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068877 2 C -0.095518 3 C -0.000543 4 C -0.100308 5 C -0.066642 6 C 0.277083 7 C 0.150649 8 O -0.273046 9 O -0.064458 10 Hg 0.653612 11 O -0.411952 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Entering OneElI... OneElI was handed 6266865 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6081660 working-precision words and 2134 shell-pairs Electronic moments (au): -84.00000000 -235.80050171 -2.68462550 0.00505440 -3295.33736648 -320.11220850 -57.91145022 -4.64171919 -0.01121865 -0.00999372-18879.37854772 -48.44416676 0.01751076 -1442.03947372 43.30902227 -0.61807140 -118.32721702 -1.24318707 0.00626951 -0.17299003 *************** -3070.34041543 -226.37224835 1399.12720928 -5.75148523 -129.67163504 0.22953835 0.04062193 -0.01954576-11949.43355429 -1939.50621410 -237.57391086 -2.03862374 -0.37751699 0.44475945 Electronic spatial extent (au): = 3673.3610 Nuclear moments (au): 84.00000000 236.04726472 2.64087135 -0.00437091 3230.79419838 266.94361359 0.00007147 -9.16721264 0.01517268 0.00016975 18700.85651807 43.29640877 0.00000025 1299.93629815 -106.13211659 0.64856664 0.00041368 -0.00013313 0.01195649 0.10441748 232802.24376728 2048.27130299 0.00000000 -3061.61929496 5.79348941 80.07301165 -0.40244700 0.00000143 -0.00000097 9770.80920893 0.00274587 0.00080827 1.57890768 0.48328936 -0.00065550 Total moments (au): 0.00000000 0.24676302 -0.04375414 0.00068349 -64.54316810 -53.16859492 -57.91137875 -13.80893183 0.00395403 -0.00982397 -178.52202965 -5.14775799 0.01751101 -142.10317557 -62.82309432 0.03049524 -118.32680335 -1.24332020 0.01822600 -0.06857255 -10309.93107805 -1022.06911243 -226.37224835 -1662.49208568 0.04200418 -49.59862340 -0.17290865 0.04062336 -0.01954673 -2178.62434537 -1939.50346822 -237.57310258 -0.45971606 0.10577237 0.44410395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6272 Y= -0.1112 Z= 0.0017 Tot= 0.6370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8128 YY= -71.5136 ZZ= -77.8928 XY= -18.5735 XZ= 0.0053 YZ= -0.0132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0731 YY= 7.2261 ZZ= 0.8469 XY= -18.5735 XZ= 0.0053 YZ= -0.0132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -127.0651 YYY= -3.6640 ZZZ= 0.0125 XYY= -101.1436 XXY= -44.7151 XXZ= 0.0217 XZZ= -84.2205 YZZ= -0.8849 YYZ= 0.0130 XYZ= -0.0488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3883.2141 YYYY= -384.9602 ZZZZ= -85.2626 XXXY= -626.1742 XXXZ= 0.0158 YYYX= -18.6812 YYYZ= -0.0651 ZZZX= 0.0153 ZZZY= -0.0074 XXYY= -820.5743 XXZZ= -730.5099 YYZZ= -89.4814 XXYZ= -0.1732 YYXZ= 0.0398 ZZXY= 0.1673 N-N= 5.715926849669D+02 E-N=-2.409038920346D+03 KE= 5.231952068720D+02 Entering OneElI... OneElI was handed 6237036 working-precision words. Calculate electrostatic properties NBasis = 120 MinDer = 0 MaxDer = 0 NGrid = 17 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6062034 working-precision words and 2045 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.129424 0.125533 -0.254956 2 Atom 0.086405 0.097834 -0.184239 3 Atom 0.183374 0.095232 -0.278606 4 Atom 0.083166 0.097336 -0.180502 5 Atom 0.123249 0.125722 -0.248971 6 Atom -0.047540 0.127422 -0.079882 7 Atom 0.257856 -0.044988 -0.212868 8 Atom 1.200956 -0.331134 -0.869822 9 Atom -1.311077 0.100751 1.210327 10 Atom -0.133714 0.058796 0.074918 11 Atom -0.290578 -1.100132 1.390710 12 Atom 0.036350 -0.208762 0.172411 13 Atom 0.036621 -0.217131 0.180510 14 Atom 0.023501 -0.204137 0.180635 15 Atom 0.051361 -0.221644 0.170283 16 Atom -0.493916 0.231389 0.262526 17 Atom 0.155284 -0.435367 0.280084 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.031253 0.000247 -0.000379 2 Atom 0.004667 0.000351 -0.000158 3 Atom -0.000128 -0.000166 0.000029 4 Atom -0.004098 -0.000050 -0.000017 5 Atom 0.051514 0.000054 -0.000119 6 Atom 0.009039 -0.000122 -0.000487 7 Atom 0.151839 0.000177 0.000105 8 Atom -1.204514 0.000081 -0.000092 9 Atom 1.106964 -0.000329 0.000094 10 Atom 0.003844 0.000002 -0.000000 11 Atom 0.602246 0.000179 -0.000384 12 Atom 0.212610 -0.000857 0.001431 13 Atom -0.211181 -0.000003 -0.000003 14 Atom 0.218944 -0.000120 0.000208 15 Atom -0.203953 0.000137 0.000232 16 Atom 0.004711 -0.000247 -0.000008 17 Atom 0.241034 0.000041 -0.000116 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2550 -34.213 -12.208 -11.412 -0.0006 0.0010 1.0000 1 C(13) Bbb 0.0962 12.904 4.605 4.304 0.6848 0.7287 -0.0003 Bcc 0.1588 21.308 7.603 7.108 0.7287 -0.6848 0.0011 Baa -0.1842 -24.723 -8.822 -8.247 -0.0013 0.0006 1.0000 2 C(13) Bbb 0.0847 11.372 4.058 3.793 0.9420 -0.3357 0.0014 Bcc 0.0995 13.352 4.764 4.454 0.3357 0.9420 -0.0001 Baa -0.2786 -37.386 -13.340 -12.471 0.0004 -0.0001 1.0000 3 C(13) Bbb 0.0952 12.779 4.560 4.263 0.0014 1.0000 0.0001 Bcc 0.1834 24.607 8.780 8.208 1.0000 -0.0014 -0.0004 Baa -0.1805 -24.222 -8.643 -8.079 0.0002 0.0001 1.0000 4 C(13) Bbb 0.0821 11.012 3.930 3.673 0.9658 0.2592 -0.0002 Bcc 0.0984 13.209 4.713 4.406 -0.2592 0.9658 -0.0000 Baa -0.2490 -33.409 -11.921 -11.144 -0.0002 0.0003 1.0000 5 C(13) Bbb 0.0730 9.790 3.493 3.266 0.7155 -0.6986 0.0004 Bcc 0.1760 23.619 8.428 7.879 0.6986 0.7155 -0.0001 Baa -0.0799 -10.720 -3.825 -3.576 0.0031 0.0022 1.0000 6 C(13) Bbb -0.0480 -6.442 -2.299 -2.149 0.9987 -0.0515 -0.0030 Bcc 0.1279 17.161 6.124 5.724 0.0515 0.9987 -0.0024 Baa -0.2129 -28.565 -10.193 -9.528 -0.0002 -0.0004 1.0000 7 C(13) Bbb -0.1080 -14.493 -5.172 -4.834 -0.3833 0.9236 0.0003 Bcc 0.3209 43.058 15.364 14.363 0.9236 0.3833 0.0004 Baa -0.9926 71.821 25.628 23.957 0.4813 0.8765 0.0003 8 O(17) Bbb -0.8698 62.940 22.458 20.994 -0.0002 -0.0003 1.0000 Bcc 1.8624 -134.761 -48.086 -44.951 0.8765 -0.4813 0.0000 Baa -1.9181 138.789 49.523 46.295 0.8768 -0.4808 0.0001 9 O(17) Bbb 0.7077 -51.211 -18.273 -17.082 0.4808 0.8768 0.0002 Bcc 1.2103 -87.578 -31.250 -29.213 -0.0002 -0.0001 1.0000 Baa -0.1338 -12.930 -4.614 -4.313 0.9998 -0.0200 -0.0000 10 Hg(199 Bbb 0.0589 5.690 2.030 1.898 0.0200 0.9998 0.0000 Bcc 0.0749 7.241 2.584 2.415 0.0000 -0.0000 1.0000 Baa -1.4210 102.822 36.689 34.298 -0.4702 0.8826 0.0002 11 O(17) Bbb 0.0303 -2.191 -0.782 -0.731 0.8826 0.4702 0.0000 Bcc 1.3907 -100.631 -35.908 -33.567 0.0001 -0.0001 1.0000 Baa -0.3316 -176.934 -63.134 -59.019 -0.5003 0.8658 -0.0033 12 H(1) Bbb 0.1592 84.940 30.309 28.333 0.8658 0.5003 0.0020 Bcc 0.1724 91.994 32.826 30.686 -0.0034 0.0019 1.0000 Baa -0.3366 -179.603 -64.087 -59.909 0.4924 0.8703 0.0000 13 H(1) Bbb 0.1561 83.292 29.721 27.783 0.8703 -0.4924 0.0000 Bcc 0.1805 96.312 34.366 32.126 -0.0000 0.0000 1.0000 Baa -0.3371 -179.850 -64.175 -59.991 -0.5190 0.8548 -0.0005 14 H(1) Bbb 0.1564 83.471 29.785 27.843 0.8548 0.5190 -0.0002 Bcc 0.1806 96.379 34.390 32.148 -0.0001 0.0005 1.0000 Baa -0.3306 -176.371 -62.933 -58.831 0.4711 0.8821 -0.0005 15 H(1) Bbb 0.1603 85.516 30.514 28.525 0.8821 -0.4711 -0.0012 Bcc 0.1703 90.855 32.419 30.306 0.0013 -0.0001 1.0000 Baa -0.4939 -263.546 -94.040 -87.910 1.0000 -0.0065 0.0003 16 H(1) Bbb 0.2314 123.475 44.059 41.187 0.0065 1.0000 0.0003 Bcc 0.2625 140.072 49.981 46.723 -0.0003 -0.0003 1.0000 Baa -0.5212 -278.111 -99.237 -92.768 -0.3356 0.9420 0.0002 17 H(1) Bbb 0.2412 128.671 45.913 42.920 0.9420 0.3356 0.0000 Bcc 0.2801 149.439 53.324 49.848 0.0000 -0.0001 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 17:47:30 2009, MaxMem= 6291456 cpu: 0.2 Merz-Kollman atomic radii used. Read replacement radii for each type of atom: Rad(80) = 2.000000000000D+00 Atom Element Radius 1 6 1.50 2 6 1.50 3 6 1.50 4 6 1.50 5 6 1.50 6 6 1.50 7 6 1.50 8 8 1.40 9 8 1.40 10 80 2.00 11 8 1.40 12 1 1.20 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.349227 -1.163927 -0.000613 Atomic Center 2 is at 0.969871 -1.177790 -0.000190 Atomic Center 3 is at 0.262848 0.011629 0.000029 Atomic Center 4 is at 0.933022 1.222167 -0.000192 Atomic Center 5 is at 2.312147 1.250602 -0.000172 Atomic Center 6 is at 3.031872 0.054182 -0.000434 Atomic Center 7 is at 4.508947 0.076783 0.000051 Atomic Center 8 is at 5.100147 1.137989 0.000636 Atomic Center 9 is at 5.200343 -1.079335 -0.000149 Atomic Center 10 is at -1.836924 -0.020551 0.000034 Atomic Center 11 is at -3.786734 -0.050528 0.000074 Atomic Center 12 is at 2.899843 -2.092946 0.003342 Atomic Center 13 is at 0.440493 -2.119146 -0.000268 Atomic Center 14 is at 0.374998 2.146901 -0.000745 Atomic Center 15 is at 2.834026 2.196185 -0.000808 Atomic Center 16 is at 6.167243 -1.064512 0.000176 Atomic Center 17 is at -4.080346 0.870733 0.000223 ESP Fit Center 18 is at 2.349227 -1.163927 2.099387 ESP Fit Center 19 is at 3.399227 -1.163927 1.818041 ESP Fit Center 20 is at 1.824227 -0.254600 1.818041 ESP Fit Center 21 is at 1.824227 -2.073254 1.818041 ESP Fit Center 22 is at 2.874227 -2.073254 1.818041 ESP Fit Center 23 is at 3.399227 -1.163927 -1.819266 ESP Fit Center 24 is at 1.824227 -0.254600 -1.819266 ESP Fit Center 25 is at 1.824227 -2.073254 -1.819266 ESP Fit Center 26 is at 2.874227 -2.073254 -1.819266 ESP Fit Center 27 is at 2.349227 -1.163927 -2.100613 ESP Fit Center 28 is at 0.969871 -1.177790 2.099810 ESP Fit Center 29 is at 1.494871 -0.268464 1.818464 ESP Fit Center 30 is at 0.444871 -2.087117 1.818464 ESP Fit Center 31 is at 1.494871 -2.087117 1.818464 ESP Fit Center 32 is at 1.494871 -0.268464 -1.818843 ESP Fit Center 33 is at 0.444871 -2.087117 -1.818843 ESP Fit Center 34 is at 1.494871 -2.087117 -1.818843 ESP Fit Center 35 is at 0.969871 -1.177790 -2.100190 ESP Fit Center 36 is at 0.262848 0.011629 2.100029 ESP Fit Center 37 is at 1.312848 0.011629 1.818682 ESP Fit Center 38 is at 1.312848 0.011629 -1.818625 ESP Fit Center 39 is at 0.262848 0.011629 -2.099971 ESP Fit Center 40 is at 0.933022 1.222167 2.099808 ESP Fit Center 41 is at 1.458022 2.131494 1.818461 ESP Fit Center 42 is at 0.408022 2.131494 1.818461 ESP Fit Center 43 is at 1.458022 0.312840 1.818461 ESP Fit Center 44 is at 1.458022 2.131494 -1.818846 ESP Fit Center 45 is at 0.408022 2.131494 -1.818846 ESP Fit Center 46 is at 1.458022 0.312840 -1.818846 ESP Fit Center 47 is at 0.933022 1.222167 -2.100192 ESP Fit Center 48 is at 2.312147 1.250602 2.099828 ESP Fit Center 49 is at 3.362147 1.250602 1.818482 ESP Fit Center 50 is at 2.837147 2.159929 1.818482 ESP Fit Center 51 is at 1.787147 2.159929 1.818482 ESP Fit Center 52 is at 1.787147 0.341276 1.818482 ESP Fit Center 53 is at 3.362147 1.250602 -1.818825 ESP Fit Center 54 is at 2.837147 2.159929 -1.818825 ESP Fit Center 55 is at 1.787147 2.159929 -1.818825 ESP Fit Center 56 is at 1.787147 0.341276 -1.818825 ESP Fit Center 57 is at 2.312147 1.250602 -2.100172 ESP Fit Center 58 is at 3.031872 0.054182 2.099566 ESP Fit Center 59 is at 3.556872 0.963509 1.818220 ESP Fit Center 60 is at 1.981872 0.054182 1.818220 ESP Fit Center 61 is at 3.556872 -0.855145 1.818220 ESP Fit Center 62 is at 3.556872 0.963509 -1.819087 ESP Fit Center 63 is at 1.981872 0.054182 -1.819087 ESP Fit Center 64 is at 3.556872 -0.855145 -1.819087 ESP Fit Center 65 is at 3.031872 0.054182 -2.100434 ESP Fit Center 66 is at 4.508947 0.076783 2.100051 ESP Fit Center 67 is at 5.558947 0.076783 1.818704 ESP Fit Center 68 is at 3.983947 0.986109 1.818704 ESP Fit Center 69 is at 3.983947 -0.832544 1.818704 ESP Fit Center 70 is at 5.558947 0.076783 -1.818603 ESP Fit Center 71 is at 3.983947 0.986109 -1.818603 ESP Fit Center 72 is at 3.983947 -0.832544 -1.818603 ESP Fit Center 73 is at 4.508947 0.076783 -2.099949 ESP Fit Center 74 is at 5.100147 1.137989 1.960636 ESP Fit Center 75 is at 6.080147 1.137989 1.698046 ESP Fit Center 76 is at 5.590147 1.986694 1.698046 ESP Fit Center 77 is at 4.610147 1.986694 1.698046 ESP Fit Center 78 is at 6.797557 1.137989 0.980636 ESP Fit Center 79 is at 6.473380 2.135702 0.980636 ESP Fit Center 80 is at 5.624675 2.752322 0.980636 ESP Fit Center 81 is at 4.575618 2.752322 0.980636 ESP Fit Center 82 is at 7.060147 1.137989 0.000636 ESP Fit Center 83 is at 6.797557 2.117989 0.000636 ESP Fit Center 84 is at 6.080147 2.835399 0.000636 ESP Fit Center 85 is at 5.100147 3.097989 0.000636 ESP Fit Center 86 is at 6.797557 1.137989 -0.979364 ESP Fit Center 87 is at 6.473380 2.135702 -0.979364 ESP Fit Center 88 is at 5.624675 2.752322 -0.979364 ESP Fit Center 89 is at 4.575618 2.752322 -0.979364 ESP Fit Center 90 is at 6.080147 1.137989 -1.696774 ESP Fit Center 91 is at 5.590147 1.986694 -1.696774 ESP Fit Center 92 is at 4.610147 1.986694 -1.696774 ESP Fit Center 93 is at 5.100147 1.137989 -1.959364 ESP Fit Center 94 is at 5.200343 -1.079335 1.959851 ESP Fit Center 95 is at 6.180343 -1.079335 1.697260 ESP Fit Center 96 is at 4.710343 -1.928040 1.697260 ESP Fit Center 97 is at 5.690343 -1.928040 1.697260 ESP Fit Center 98 is at 4.675815 -2.693667 0.979851 ESP Fit Center 99 is at 5.724872 -2.693667 0.979851 ESP Fit Center 100 is at 5.200343 -3.039335 -0.000149 ESP Fit Center 101 is at 6.180343 -2.776745 -0.000149 ESP Fit Center 102 is at 4.675815 -2.693667 -0.980149 ESP Fit Center 103 is at 5.724872 -2.693667 -0.980149 ESP Fit Center 104 is at 6.180343 -1.079335 -1.697559 ESP Fit Center 105 is at 4.710343 -1.928040 -1.697559 ESP Fit Center 106 is at 5.690343 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ESP Fit Center 536 is at 0.453248 -2.072607 -2.494664 ESP Fit Center 537 is at 1.486494 -2.072607 -2.494664 ESP Fit Center 538 is at 0.969871 -1.177790 -2.700190 ESP Fit Center 539 is at 1.296093 0.011629 2.494504 ESP Fit Center 540 is at 1.296093 0.011629 -2.494446 ESP Fit Center 541 is at 0.933022 1.222167 2.699808 ESP Fit Center 542 is at 1.449645 2.116984 2.494282 ESP Fit Center 543 is at 0.416400 2.116984 2.494282 ESP Fit Center 544 is at 1.449645 0.327350 2.494282 ESP Fit Center 545 is at 1.449645 2.116984 -2.494667 ESP Fit Center 546 is at 0.416400 2.116984 -2.494667 ESP Fit Center 547 is at 1.449645 0.327350 -2.494667 ESP Fit Center 548 is at 0.933022 1.222167 -2.700192 ESP Fit Center 549 is at 2.312147 1.250602 2.699828 ESP Fit Center 550 is at 3.345393 1.250602 2.494303 ESP Fit Center 551 is at 2.828770 2.145419 2.494303 ESP Fit Center 552 is at 1.795525 2.145419 2.494303 ESP Fit Center 553 is at 1.795525 0.355786 2.494303 ESP Fit Center 554 is at 2.040441 3.140358 1.909017 ESP Fit Center 555 is at 3.918259 2.282788 -1.909360 ESP Fit Center 556 is at 2.040441 3.140358 -1.909360 ESP Fit Center 557 is at 3.345393 1.250602 -2.494646 ESP Fit Center 558 is at 2.828770 2.145419 -2.494646 ESP Fit Center 559 is at 1.795525 2.145419 -2.494646 ESP Fit Center 560 is at 1.795525 0.355786 -2.494646 ESP Fit Center 561 is at 2.312147 1.250602 -2.700172 ESP Fit Center 562 is at 3.031872 0.054182 2.699566 ESP Fit Center 563 is at 3.548495 0.948999 2.494041 ESP Fit Center 564 is at 1.998627 0.054182 2.494041 ESP Fit Center 565 is at 3.548495 -0.840634 2.494041 ESP Fit Center 566 is at 3.548495 0.948999 -2.494908 ESP Fit Center 567 is at 1.998627 0.054182 -2.494908 ESP Fit Center 568 is at 3.548495 -0.840634 -2.494908 ESP Fit Center 569 is at 3.031872 0.054182 -2.700434 ESP Fit Center 570 is at 4.508947 0.076783 2.700051 ESP Fit Center 571 is at 5.542193 0.076783 2.494525 ESP Fit Center 572 is at 3.992325 0.971599 2.494525 ESP Fit Center 573 is at 3.992325 -0.818034 2.494525 ESP Fit Center 574 is at 6.418136 0.076783 1.909239 ESP Fit Center 575 is at 6.418136 0.076783 -1.909138 ESP Fit Center 576 is at 5.542193 0.076783 -2.494424 ESP Fit Center 577 is at 3.992325 0.971599 -2.494424 ESP Fit Center 578 is at 3.992325 -0.818034 -2.494424 ESP Fit Center 579 is at 4.508947 0.076783 -2.699949 ESP Fit Center 580 is at 5.100147 1.137989 2.520636 ESP Fit Center 581 is at 6.193534 1.137989 2.271077 ESP Fit Center 582 is at 5.646840 2.084890 2.271077 ESP Fit Center 583 is at 4.553453 2.084890 2.271077 ESP Fit Center 584 is at 7.070362 1.137989 1.571830 ESP Fit Center 585 is at 6.757598 2.203168 1.571830 ESP Fit Center 586 is at 5.918604 2.930160 1.571830 ESP Fit Center 587 is at 4.819756 3.088151 1.571830 ESP Fit Center 588 is at 7.556965 1.137989 0.561388 ESP Fit Center 589 is at 7.313664 2.203963 0.561388 ESP Fit Center 590 is at 6.631948 3.058807 0.561388 ESP Fit Center 591 is at 5.646840 3.533210 0.561388 ESP Fit Center 592 is at 4.553453 3.533210 0.561388 ESP Fit Center 593 is at 7.556965 1.137989 -0.560117 ESP Fit Center 594 is at 7.313664 2.203963 -0.560117 ESP Fit Center 595 is at 6.631948 3.058807 -0.560117 ESP Fit Center 596 is at 5.646840 3.533210 -0.560117 ESP Fit Center 597 is at 4.553453 3.533210 -0.560117 ESP Fit Center 598 is at 7.070362 1.137989 -1.570559 ESP Fit Center 599 is at 6.757598 2.203168 -1.570559 ESP Fit Center 600 is at 5.918604 2.930160 -1.570559 ESP Fit Center 601 is at 4.819756 3.088151 -1.570559 ESP Fit Center 602 is at 6.193534 1.137989 -2.269806 ESP Fit Center 603 is at 5.646840 2.084890 -2.269806 ESP Fit Center 604 is at 4.553453 2.084890 -2.269806 ESP Fit Center 605 is at 5.100147 1.137989 -2.519364 ESP Fit Center 606 is at 5.200343 -1.079335 2.519851 ESP Fit Center 607 is at 6.293730 -1.079335 2.270292 ESP Fit Center 608 is at 4.653650 -2.026236 2.270292 ESP Fit Center 609 is at 5.747037 -2.026236 2.270292 ESP Fit Center 610 is at 4.919953 -3.029496 1.571045 ESP Fit Center 611 is at 6.018800 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630 is at -0.199586 1.031702 3.028547 ESP Fit Center 631 is at -1.028399 1.749872 3.028547 ESP Fit Center 632 is at -2.113912 1.905945 3.028547 ESP Fit Center 633 is at -3.111484 1.450369 3.028547 ESP Fit Center 634 is at -3.704392 0.527787 3.028547 ESP Fit Center 635 is at -3.704392 -0.568889 3.028547 ESP Fit Center 636 is at -3.111484 -1.491472 3.028547 ESP Fit Center 637 is at -2.113912 -1.947048 3.028547 ESP Fit Center 638 is at -1.028399 -1.790974 3.028547 ESP Fit Center 639 is at -0.199586 -1.072804 3.028547 ESP Fit Center 640 is at -0.795758 2.493046 2.357533 ESP Fit Center 641 is at -1.836924 2.700147 2.357533 ESP Fit Center 642 is at -2.878090 2.493046 2.357533 ESP Fit Center 643 is at -3.760748 1.903273 2.357533 ESP Fit Center 644 is at -4.350522 1.020615 2.357533 ESP Fit Center 645 is at -4.350522 -1.061718 2.357533 ESP Fit Center 646 is at -3.760748 -1.944376 2.357533 ESP Fit Center 647 is at -2.878090 -2.534149 2.357533 ESP Fit Center 648 is at -1.836924 -2.741250 2.357533 ESP Fit Center 649 is at -0.795758 -2.534149 2.357533 ESP Fit Center 650 is at -1.836924 3.254124 1.495528 ESP Fit Center 651 is at -2.848854 3.093850 1.495528 ESP Fit Center 652 is at -3.761730 2.628717 1.495528 ESP Fit Center 653 is at -3.761730 -2.669819 1.495528 ESP Fit Center 654 is at -2.848854 -3.134952 1.495528 ESP Fit Center 655 is at -1.836924 -3.295226 1.495528 ESP Fit Center 656 is at -0.824994 -3.134952 1.495528 ESP Fit Center 657 is at -1.570634 3.532842 0.512367 ESP Fit Center 658 is at -2.629846 3.453465 0.512367 ESP Fit Center 659 is at -3.618603 3.065407 0.512367 ESP Fit Center 660 is at -4.449050 -2.444250 0.512367 ESP Fit Center 661 is at -3.618603 -3.106509 0.512367 ESP Fit Center 662 is at -2.629846 -3.494568 0.512367 ESP Fit Center 663 is at -1.570634 -3.573945 0.512367 ESP Fit Center 664 is at -1.570634 3.532842 -0.512299 ESP Fit Center 665 is at -2.629846 3.453465 -0.512299 ESP Fit Center 666 is at -3.618603 3.065407 -0.512299 ESP Fit Center 667 is at -4.449050 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Center 704 is at -1.329805 -0.898906 -3.454141 ESP Fit Center 705 is at -1.836924 -0.020551 -3.599966 ESP Fit Center 706 is at -4.880121 -0.050528 2.270515 ESP Fit Center 707 is at -5.677141 0.504546 1.571268 ESP Fit Center 708 is at -5.677141 -0.605602 1.571268 ESP Fit Center 709 is at -5.076950 -1.539517 1.571268 ESP Fit Center 710 is at -6.243552 -0.050528 0.560827 ESP Fit Center 711 is at -6.000250 -1.116501 0.560827 ESP Fit Center 712 is at -5.318535 -1.971346 0.560827 ESP Fit Center 713 is at -6.243552 -0.050528 -0.560679 ESP Fit Center 714 is at -6.000250 -1.116501 -0.560679 ESP Fit Center 715 is at -5.318535 -1.971346 -0.560679 ESP Fit Center 716 is at -5.677141 0.504546 -1.571121 ESP Fit Center 717 is at -5.677141 -0.605602 -1.571121 ESP Fit Center 718 is at -5.076950 -1.539517 -1.571121 ESP Fit Center 719 is at -4.880121 -0.050528 -2.270368 ESP Fit Center 720 is at 3.439843 -3.028254 1.873957 ESP Fit Center 721 is at 2.633627 -3.944521 1.083342 ESP Fit Center 722 is at 3.676925 -3.794517 1.083342 ESP Fit Center 723 is at 2.133897 -4.112581 0.003342 ESP Fit Center 724 is at 3.160203 -4.237197 0.003342 ESP Fit Center 725 is at 4.126863 -3.870591 0.003342 ESP Fit Center 726 is at 2.633627 -3.944521 -1.076658 ESP Fit Center 727 is at 3.676925 -3.794517 -1.076658 ESP Fit Center 728 is at 3.439843 -3.028254 -1.867273 ESP Fit Center 729 is at -0.099507 -3.054454 1.870347 ESP Fit Center 730 is at -0.784499 -3.532863 1.079732 ESP Fit Center 731 is at 0.174277 -3.970721 1.079732 ESP Fit Center 732 is at 1.217575 -3.820717 1.079732 ESP Fit Center 733 is at -0.325453 -4.138781 -0.000268 ESP Fit Center 734 is at 0.700853 -4.263397 -0.000268 ESP Fit Center 735 is at 1.667513 -3.896791 -0.000268 ESP Fit Center 736 is at -0.784499 -3.532863 -1.080268 ESP Fit Center 737 is at 0.174277 -3.970721 -1.080268 ESP Fit Center 738 is at 1.217575 -3.820717 -1.080268 ESP Fit Center 739 is at -0.099507 -3.054454 -1.870883 ESP Fit Center 740 is at -0.165002 3.082208 1.869870 ESP Fit Center 741 is at 1.152080 3.848472 1.079255 ESP Fit Center 742 is at 0.108782 3.998475 1.079255 ESP Fit Center 743 is at -0.849994 3.560617 1.079255 ESP Fit Center 744 is at 0.635358 4.291152 -0.000745 ESP Fit Center 745 is at -0.390948 4.166536 -0.000745 ESP Fit Center 746 is at -1.241785 3.579246 -0.000745 ESP Fit Center 747 is at 1.152080 3.848472 -1.080745 ESP Fit Center 748 is at 0.108782 3.998475 -1.080745 ESP Fit Center 749 is at -0.849994 3.560617 -1.080745 ESP Fit Center 750 is at -0.165002 3.082208 -1.871360 ESP Fit Center 751 is at 3.374026 3.131493 1.869807 ESP Fit Center 752 is at 3.611108 3.897756 1.079192 ESP Fit Center 753 is at 2.567810 4.047760 1.079192 ESP Fit Center 754 is at 4.061046 3.973831 -0.000808 ESP Fit Center 755 is at 3.094385 4.340437 -0.000808 ESP Fit Center 756 is at 2.068080 4.215820 -0.000808 ESP Fit Center 757 is at 3.611108 3.897756 -1.080808 ESP Fit Center 758 is at 2.567810 4.047760 -1.080808 ESP Fit Center 759 is at 3.374026 3.131493 -1.871423 ESP Fit Center 760 is at 7.247243 -1.064512 1.870791 ESP Fit Center 761 is at 6.707243 -0.129205 1.870791 ESP Fit Center 762 is at 6.707243 -1.999819 1.870791 ESP Fit Center 763 is at 8.037858 -1.064512 1.080176 ESP Fit Center 764 is at 7.740904 -0.053181 1.080176 ESP Fit Center 765 is at 6.944324 -2.766083 1.080176 ESP Fit Center 766 is at 7.740904 -2.075843 1.080176 ESP Fit Center 767 is at 8.327243 -1.064512 0.000176 ESP Fit Center 768 is at 8.079828 -0.060710 0.000176 ESP Fit Center 769 is at 7.394263 -2.842157 0.000176 ESP Fit Center 770 is at 8.079828 -2.068314 0.000176 ESP Fit Center 771 is at 8.037858 -1.064512 -1.079824 ESP Fit Center 772 is at 7.740904 -0.053181 -1.079824 ESP Fit Center 773 is at 6.944324 -2.766083 -1.079824 ESP Fit Center 774 is at 7.740904 -2.075843 -1.079824 ESP Fit Center 775 is at 7.247243 -1.064512 -1.870438 ESP Fit Center 776 is at 6.707243 -0.129205 -1.870438 ESP Fit Center 777 is at 6.707243 -1.999819 -1.870438 ESP Fit Center 778 is at -4.620346 1.806040 1.870838 ESP Fit Center 779 is at -4.346562 2.722308 1.080223 ESP Fit Center 780 is at -5.305338 2.284449 1.080223 ESP Fit Center 781 is at -5.875188 1.397746 1.080223 ESP Fit Center 782 is at -3.819987 3.014984 0.000223 ESP Fit Center 783 is at -4.846293 2.890368 0.000223 ESP Fit Center 784 is at -5.697129 2.303078 0.000223 ESP Fit Center 785 is at -6.177580 1.387655 0.000223 ESP Fit Center 786 is at -4.346562 2.722308 -1.079777 ESP Fit Center 787 is at -5.305338 2.284449 -1.079777 ESP Fit Center 788 is at -5.875188 1.397746 -1.079777 ESP Fit Center 789 is at -4.620346 1.806040 -1.870392 ESP Fit Center 790 is at 2.349227 -1.163927 2.999387 ESP Fit Center 791 is at 3.375287 -1.163927 2.818465 ESP Fit Center 792 is at 1.836196 -0.275332 2.818465 ESP Fit Center 793 is at 1.836196 -2.052521 2.818465 ESP Fit Center 794 is at 2.862257 -2.052521 2.818465 ESP Fit Center 795 is at 2.074792 -3.072662 2.297521 ESP Fit Center 796 is at 3.150297 -2.918027 2.297521 ESP Fit Center 797 is at 3.971469 -2.206479 2.297521 ESP Fit Center 798 is at 2.074792 -3.072662 -2.298746 ESP Fit Center 799 is at 3.150297 -2.918027 -2.298746 ESP Fit Center 800 is at 3.971469 -2.206479 -2.298746 ESP Fit Center 801 is at 3.375287 -1.163927 -2.819691 ESP Fit Center 802 is at 1.836196 -0.275332 -2.819691 ESP Fit Center 803 is at 1.836196 -2.052521 -2.819691 ESP Fit Center 804 is at 2.862257 -2.052521 -2.819691 ESP Fit Center 805 is at 2.349227 -1.163927 -3.000613 ESP Fit Center 806 is at 0.969871 -1.177790 2.999810 ESP Fit Center 807 is at 1.482901 -0.289196 2.818888 ESP Fit Center 808 is at 0.456841 -2.066385 2.818888 ESP Fit Center 809 is at 1.482901 -2.066385 2.818888 ESP Fit Center 810 is at 0.695436 -3.086525 2.297944 ESP Fit Center 811 is at 0.695436 -3.086525 -2.298323 ESP Fit Center 812 is at 1.482901 -0.289196 -2.819267 ESP Fit Center 813 is at 0.456841 -2.066385 -2.819267 ESP Fit Center 814 is at 1.482901 -2.066385 -2.819267 ESP Fit Center 815 is at 0.969871 -1.177790 -3.000190 ESP Fit Center 816 is at 1.288908 0.011629 2.819107 ESP Fit Center 817 is at 1.288908 0.011629 -2.819049 ESP Fit Center 818 is at 0.933022 1.222167 2.999808 ESP Fit Center 819 is at 1.446053 2.110761 2.818885 ESP Fit Center 820 is at 0.419992 2.110761 2.818885 ESP Fit Center 821 is at 1.446053 0.333573 2.818885 ESP Fit Center 822 is at 0.658588 3.130902 2.297941 ESP Fit Center 823 is at 0.658588 3.130902 -2.298326 ESP Fit Center 824 is at 1.446053 2.110761 -2.819270 ESP Fit Center 825 is at 0.419992 2.110761 -2.819270 ESP Fit Center 826 is at 1.446053 0.333573 -2.819270 ESP Fit Center 827 is at 0.933022 1.222167 -3.000192 ESP Fit Center 828 is at 2.312147 1.250602 2.999828 ESP Fit Center 829 is at 3.338208 1.250602 2.818906 ESP Fit Center 830 is at 2.825177 2.139197 2.818906 ESP Fit Center 831 is at 1.799117 2.139197 2.818906 ESP Fit Center 832 is at 1.799117 0.362008 2.818906 ESP Fit Center 833 is at 3.934389 2.293154 2.297962 ESP Fit Center 834 is at 3.113218 3.004703 2.297962 ESP Fit Center 835 is at 2.037713 3.159337 2.297962 ESP Fit Center 836 is at 3.934389 2.293154 -2.298305 ESP Fit Center 837 is at 3.113218 3.004703 -2.298305 ESP Fit Center 838 is at 2.037713 3.159337 -2.298305 ESP Fit Center 839 is at 3.338208 1.250602 -2.819250 ESP Fit Center 840 is at 2.825177 2.139197 -2.819250 ESP Fit Center 841 is at 1.799117 2.139197 -2.819250 ESP Fit Center 842 is at 1.799117 0.362008 -2.819250 ESP Fit Center 843 is at 2.312147 1.250602 -3.000172 ESP Fit Center 844 is at 3.031872 0.054182 2.999566 ESP Fit Center 845 is at 3.544903 0.942777 2.818644 ESP Fit Center 846 is at 2.005812 0.054182 2.818644 ESP Fit Center 847 is at 3.544903 -0.834412 2.818644 ESP Fit Center 848 is at 3.544903 0.942777 -2.819511 ESP Fit Center 849 is at 2.005812 0.054182 -2.819511 ESP Fit Center 850 is at 3.544903 -0.834412 -2.819511 ESP Fit Center 851 is at 3.031872 0.054182 -3.000434 ESP Fit Center 852 is at 4.508947 0.076783 3.000051 ESP Fit Center 853 is at 5.535008 0.076783 2.819129 ESP Fit Center 854 is at 5.021977 0.965377 2.819129 ESP Fit Center 855 is at 3.995917 0.965377 2.819129 ESP Fit Center 856 is at 3.995917 -0.811812 2.819129 ESP Fit Center 857 is at 5.021977 -0.811812 2.819129 ESP Fit Center 858 is at 6.437310 0.076783 2.298184 ESP Fit Center 859 is at 6.437310 0.076783 -2.298083 ESP Fit Center 860 is at 5.535008 0.076783 -2.819027 ESP Fit Center 861 is at 5.021977 0.965377 -2.819027 ESP Fit Center 862 is at 3.995917 0.965377 -2.819027 ESP Fit Center 863 is at 3.995917 -0.811812 -2.819027 ESP Fit Center 864 is at 5.021977 -0.811812 -2.819027 ESP Fit Center 865 is at 4.508947 0.076783 -2.999949 ESP Fit Center 866 is at 5.100147 1.137989 2.800636 ESP Fit Center 867 is at 6.171661 1.137989 2.587498 ESP Fit Center 868 is at 5.635904 2.065947 2.587498 ESP Fit Center 869 is at 4.564390 2.065947 2.587498 ESP Fit Center 870 is at 7.080046 1.137989 1.980535 ESP Fit Center 871 is at 6.814790 2.127939 1.980535 ESP Fit Center 872 is at 6.090096 2.852632 1.980535 ESP Fit Center 873 is at 5.100147 3.117888 1.980535 ESP Fit Center 874 is at 4.110197 2.852632 1.980535 ESP Fit Center 875 is at 6.814790 0.148040 1.980535 ESP Fit Center 876 is at 7.687010 1.137989 1.072149 ESP Fit Center 877 is at 7.463364 2.190161 1.072149 ESP Fit Center 878 is at 6.831096 3.060403 1.072149 ESP Fit Center 879 is at 5.899531 3.598242 1.072149 ESP Fit Center 880 is at 4.829746 3.710681 1.072149 ESP Fit Center 881 is at 7.900147 1.137989 0.000636 ESP Fit Center 882 is at 7.711069 2.149466 0.000636 ESP Fit Center 883 is at 7.169372 3.024337 0.000636 ESP Fit Center 884 is at 6.348214 3.644447 0.000636 ESP Fit Center 885 is at 5.358498 3.926045 0.000636 ESP Fit Center 886 is at 7.687010 1.137989 -1.070878 ESP Fit Center 887 is at 7.463364 2.190161 -1.070878 ESP Fit Center 888 is at 6.831096 3.060403 -1.070878 ESP Fit Center 889 is at 5.899531 3.598242 -1.070878 ESP Fit Center 890 is at 4.829746 3.710681 -1.070878 ESP Fit Center 891 is at 7.080046 1.137989 -1.979263 ESP Fit Center 892 is at 6.814790 2.127939 -1.979263 ESP Fit Center 893 is at 6.090096 2.852632 -1.979263 ESP Fit Center 894 is at 5.100147 3.117888 -1.979263 ESP Fit Center 895 is at 4.110197 2.852632 -1.979263 ESP Fit Center 896 is at 6.814790 0.148040 -1.979263 ESP Fit Center 897 is at 6.171661 1.137989 -2.586227 ESP Fit Center 898 is at 5.635904 2.065947 -2.586227 ESP Fit Center 899 is at 4.564390 2.065947 -2.586227 ESP Fit Center 900 is at 5.100147 1.137989 -2.799364 ESP Fit Center 901 is at 5.200343 -1.079335 2.799851 ESP Fit Center 902 is at 6.271857 -1.079335 2.586713 ESP Fit Center 903 is at 4.664587 -2.007293 2.586713 ESP Fit Center 904 is at 5.736100 -2.007293 2.586713 ESP Fit Center 905 is at 4.210394 -2.793978 1.979750 ESP Fit Center 906 is at 5.200343 -3.059234 1.979750 ESP Fit Center 907 is at 6.190293 -2.793978 1.979750 ESP Fit Center 908 is at 4.929943 -3.652026 1.071364 ESP Fit Center 909 is at 5.999728 -3.539587 1.071364 ESP Fit Center 910 is at 5.458695 -3.867390 -0.000149 ESP Fit Center 911 is at 6.448411 -3.585792 -0.000149 ESP Fit Center 912 is at 4.929943 -3.652026 -1.071663 ESP Fit Center 913 is at 5.999728 -3.539587 -1.071663 ESP Fit Center 914 is at 4.210394 -2.793978 -1.980048 ESP Fit Center 915 is at 5.200343 -3.059234 -1.980048 ESP Fit Center 916 is at 6.190293 -2.793978 -1.980048 ESP Fit Center 917 is at 6.271857 -1.079335 -2.587012 ESP Fit Center 918 is at 4.664587 -2.007293 -2.587012 ESP Fit Center 919 is at 5.736100 -2.007293 -2.587012 ESP Fit Center 920 is at 5.200343 -1.079335 -2.800149 ESP Fit Center 921 is at -1.836924 -0.020551 4.000034 ESP Fit Center 922 is at -0.801648 -0.020551 3.863737 ESP Fit Center 923 is at -1.319286 0.876024 3.863737 ESP Fit Center 924 is at -2.354562 0.876024 3.863737 ESP Fit Center 925 is at -2.872200 -0.020551 3.863737 ESP Fit Center 926 is at -2.354562 -0.917127 3.863737 ESP Fit Center 927 is at -1.319286 -0.917127 3.863737 ESP Fit Center 928 is at 0.163076 -0.020551 3.464136 ESP Fit Center 929 is at -0.104873 0.979449 3.464136 ESP Fit Center 930 is at -0.836924 1.711499 3.464136 ESP Fit Center 931 is at -1.836924 1.979449 3.464136 ESP Fit Center 932 is at -2.836924 1.711499 3.464136 ESP Fit Center 933 is at -3.568975 0.979449 3.464136 ESP Fit Center 934 is at -3.836924 -0.020551 3.464136 ESP Fit Center 935 is at -3.568975 -1.020551 3.464136 ESP Fit Center 936 is at -2.836924 -1.752602 3.464136 ESP Fit Center 937 is at -1.836924 -2.020551 3.464136 ESP Fit Center 938 is at -0.836924 -1.752602 3.464136 ESP Fit Center 939 is at -0.104873 -1.020551 3.464136 ESP Fit Center 940 is at -0.576186 2.511353 2.828461 ESP Fit Center 941 is at -1.575950 2.795810 2.828461 ESP Fit Center 942 is at -2.610960 2.699902 2.828461 ESP Fit Center 943 is at -3.541432 2.236582 2.828461 ESP Fit Center 944 is at -4.241701 1.468424 2.828461 ESP Fit Center 945 is at -4.617192 0.499171 2.828461 ESP Fit Center 946 is at -4.617192 -0.540273 2.828461 ESP Fit Center 947 is at -4.241701 -1.509526 2.828461 ESP Fit Center 948 is at -3.541432 -2.277685 2.828461 ESP Fit Center 949 is at -2.610960 -2.741005 2.828461 ESP Fit Center 950 is at -1.575950 -2.836913 2.828461 ESP Fit Center 951 is at -0.576186 -2.552455 2.828461 ESP Fit Center 952 is at 0.253309 -1.926050 2.828461 ESP Fit Center 953 is at -0.571346 3.204090 2.000034 ESP Fit Center 954 is at -1.578051 3.433864 2.000034 ESP Fit Center 955 is at -2.607759 3.356698 2.000034 ESP Fit Center 956 is at -3.568975 2.979449 2.000034 ESP Fit Center 957 is at -4.376290 2.335636 2.000034 ESP Fit Center 958 is at -4.376290 -2.376739 2.000034 ESP Fit Center 959 is at -3.568975 -3.020551 2.000034 ESP Fit Center 960 is at -2.607759 -3.397801 2.000034 ESP Fit Center 961 is at -1.578051 -3.474967 2.000034 ESP Fit Center 962 is at -0.571346 -3.245193 2.000034 ESP Fit Center 963 is at -1.836924 3.843152 1.035310 ESP Fit Center 964 is at -2.836924 3.711499 1.035310 ESP Fit Center 965 is at -3.768776 3.325514 1.035310 ESP Fit Center 966 is at -4.568975 -2.752602 1.035310 ESP Fit Center 967 is at -3.768776 -3.366617 1.035310 ESP Fit Center 968 is at -2.836924 -3.752602 1.035310 ESP Fit Center 969 is at -1.836924 -3.884255 1.035310 ESP Fit Center 970 is at -1.585762 3.971556 0.000034 ESP Fit Center 971 is at -2.586449 3.908598 0.000034 ESP Fit Center 972 is at -3.540041 3.598757 0.000034 ESP Fit Center 973 is at -4.386620 -3.102604 0.000034 ESP Fit Center 974 is at -3.540041 -3.639860 0.000034 ESP Fit Center 975 is at -2.586449 -3.949700 0.000034 ESP Fit Center 976 is at -1.585762 -4.012658 0.000034 ESP Fit Center 977 is at -1.836924 3.843152 -1.035242 ESP Fit Center 978 is at -2.836924 3.711499 -1.035242 ESP Fit Center 979 is at -3.768776 3.325514 -1.035242 ESP Fit Center 980 is at -4.568975 -2.752602 -1.035242 ESP Fit Center 981 is at -3.768776 -3.366617 -1.035242 ESP Fit Center 982 is at -2.836924 -3.752602 -1.035242 ESP Fit Center 983 is at -1.836924 -3.884255 -1.035242 ESP Fit Center 984 is at -0.571346 3.204090 -1.999966 ESP Fit Center 985 is at -1.578051 3.433864 -1.999966 ESP Fit Center 986 is at -2.607759 3.356698 -1.999966 ESP Fit Center 987 is at -3.568975 2.979449 -1.999966 ESP Fit Center 988 is at -4.376290 2.335636 -1.999966 ESP Fit Center 989 is at -4.376290 -2.376739 -1.999966 ESP Fit Center 990 is at -3.568975 -3.020551 -1.999966 ESP Fit Center 991 is at -2.607759 -3.397801 -1.999966 ESP Fit Center 992 is at -1.578051 -3.474967 -1.999966 ESP Fit Center 993 is at -0.571346 -3.245193 -1.999966 ESP Fit Center 994 is at -0.576186 2.511353 -2.828393 ESP Fit Center 995 is at -1.575950 2.795810 -2.828393 ESP Fit Center 996 is at -2.610960 2.699902 -2.828393 ESP Fit Center 997 is at -3.541432 2.236582 -2.828393 ESP Fit Center 998 is at -4.241701 1.468424 -2.828393 ESP Fit Center 999 is at -4.617192 0.499171 -2.828393 ESP Fit Center 1000 is at -4.617192 -0.540273 -2.828393 ESP Fit Center 1001 is at -4.241701 -1.509526 -2.828393 ESP Fit Center 1002 is at -3.541432 -2.277685 -2.828393 ESP Fit Center 1003 is at -2.610960 -2.741005 -2.828393 ESP Fit Center 1004 is at -1.575950 -2.836913 -2.828393 ESP Fit Center 1005 is at -0.576186 -2.552455 -2.828393 ESP Fit Center 1006 is at 0.253309 -1.926050 -2.828393 ESP Fit Center 1007 is at 0.163076 -0.020551 -3.464068 ESP Fit Center 1008 is at -0.104873 0.979449 -3.464068 ESP Fit Center 1009 is at -0.836924 1.711499 -3.464068 ESP Fit Center 1010 is at -1.836924 1.979449 -3.464068 ESP Fit Center 1011 is at -2.836924 1.711499 -3.464068 ESP Fit Center 1012 is at -3.568975 0.979449 -3.464068 ESP Fit Center 1013 is at -3.836924 -0.020551 -3.464068 ESP Fit Center 1014 is at -3.568975 -1.020551 -3.464068 ESP Fit Center 1015 is at -2.836924 -1.752602 -3.464068 ESP Fit Center 1016 is at -1.836924 -2.020551 -3.464068 ESP Fit Center 1017 is at -0.836924 -1.752602 -3.464068 ESP Fit Center 1018 is at -0.104873 -1.020551 -3.464068 ESP Fit Center 1019 is at -0.801648 -0.020551 -3.863669 ESP Fit Center 1020 is at -1.319286 0.876024 -3.863669 ESP Fit Center 1021 is at -2.354562 0.876024 -3.863669 ESP Fit Center 1022 is at -2.872200 -0.020551 -3.863669 ESP Fit Center 1023 is at -2.354562 -0.917127 -3.863669 ESP Fit Center 1024 is at -1.319286 -0.917127 -3.863669 ESP Fit Center 1025 is at -1.836924 -0.020551 -3.999966 ESP Fit Center 1026 is at -5.501376 0.939422 1.979973 ESP Fit Center 1027 is at -5.766633 -0.050528 1.979973 ESP Fit Center 1028 is at -5.501376 -1.040477 1.979973 ESP Fit Center 1029 is at -6.317067 0.487311 1.071587 ESP Fit Center 1030 is at -6.317067 -0.588367 1.071587 ESP Fit Center 1031 is at -5.879549 -1.571048 1.071587 ESP Fit Center 1032 is at -5.080165 -2.290817 1.071587 ESP Fit Center 1033 is at -6.539058 0.463971 0.000074 ESP Fit Center 1034 is at -6.539058 -0.565026 0.000074 ESP Fit Center 1035 is at -6.167342 -1.524538 0.000074 ESP Fit Center 1036 is at -5.474111 -2.284976 0.000074 ESP Fit Center 1037 is at -6.317067 0.487311 -1.071440 ESP Fit Center 1038 is at -6.317067 -0.588367 -1.071440 ESP Fit Center 1039 is at -5.879549 -1.571048 -1.071440 ESP Fit Center 1040 is at -5.080165 -2.290817 -1.071440 ESP Fit Center 1041 is at -5.501376 0.939422 -1.979825 ESP Fit Center 1042 is at -5.766633 -0.050528 -1.979825 ESP Fit Center 1043 is at -5.501376 -1.040477 -1.979825 ESP Fit Center 1044 is at 3.420504 -2.994757 2.165667 ESP Fit Center 1045 is at 2.632804 -3.950243 1.499717 ESP Fit Center 1046 is at 3.679326 -3.799776 1.499717 ESP Fit Center 1047 is at 2.379183 -4.374109 0.537392 ESP Fit Center 1048 is at 3.420504 -4.374109 0.537392 ESP Fit Center 1049 is at 4.358702 -3.922297 0.537392 ESP Fit Center 1050 is at 2.379183 -4.374109 -0.530708 ESP Fit Center 1051 is at 3.420504 -4.374109 -0.530708 ESP Fit Center 1052 is at 4.358702 -3.922297 -0.530708 ESP Fit Center 1053 is at 2.632804 -3.950243 -1.493034 ESP Fit Center 1054 is at 3.679326 -3.799776 -1.493034 ESP Fit Center 1055 is at 3.420504 -2.994757 -2.158983 ESP Fit Center 1056 is at -0.080167 -3.020957 2.162058 ESP Fit Center 1057 is at 0.173454 -3.976443 1.496108 ESP Fit Center 1058 is at 1.219976 -3.825976 1.496108 ESP Fit Center 1059 is at -1.018365 -3.948497 0.533783 ESP Fit Center 1060 is at -0.080167 -4.400309 0.533783 ESP Fit Center 1061 is at 0.961154 -4.400309 0.533783 ESP Fit Center 1062 is at -1.018365 -3.948497 -0.534318 ESP Fit Center 1063 is at -0.080167 -4.400309 -0.534318 ESP Fit Center 1064 is at 0.961154 -4.400309 -0.534318 ESP Fit Center 1065 is at 0.173454 -3.976443 -1.496643 ESP Fit Center 1066 is at 1.219976 -3.825976 -1.496643 ESP Fit Center 1067 is at -0.080167 -3.020957 -2.162593 ESP Fit Center 1068 is at -0.145662 3.048711 2.161580 ESP Fit Center 1069 is at 1.154481 3.853730 1.495631 ESP Fit Center 1070 is at 0.107959 4.004197 1.495631 ESP Fit Center 1071 is at -0.853779 3.564986 1.495631 ESP Fit Center 1072 is at 0.895659 4.428063 0.533305 ESP Fit Center 1073 is at -0.145662 4.428063 0.533305 ESP Fit Center 1074 is at -1.083860 3.976251 0.533305 ESP Fit Center 1075 is at 0.895659 4.428063 -0.534795 ESP Fit Center 1076 is at -0.145662 4.428063 -0.534795 ESP Fit Center 1077 is at -1.083860 3.976251 -0.534795 ESP Fit Center 1078 is at 1.154481 3.853730 -1.497121 ESP Fit Center 1079 is at 0.107959 4.004197 -1.497121 ESP Fit Center 1080 is at -0.853779 3.564986 -1.497121 ESP Fit Center 1081 is at -0.145662 3.048711 -2.163070 ESP Fit Center 1082 is at 3.354687 3.097996 2.161517 ESP Fit Center 1083 is at 3.613509 3.903015 1.495568 ESP Fit Center 1084 is at 2.566987 4.053482 1.495568 ESP Fit Center 1085 is at 4.292884 4.025536 0.533242 ESP Fit Center 1086 is at 3.354687 4.477348 0.533242 ESP Fit Center 1087 is at 2.313366 4.477348 0.533242 ESP Fit Center 1088 is at 4.292884 4.025536 -0.534858 ESP Fit Center 1089 is at 3.354687 4.477348 -0.534858 ESP Fit Center 1090 is at 2.313366 4.477348 -0.534858 ESP Fit Center 1091 is at 3.613509 3.903015 -1.497183 ESP Fit Center 1092 is at 2.566987 4.053482 -1.497183 ESP Fit Center 1093 is at 3.354687 3.097996 -2.163133 ESP Fit Center 1094 is at 7.208564 -1.064512 2.162502 ESP Fit Center 1095 is at 8.043638 -1.064512 1.496552 ESP Fit Center 1096 is at 7.745767 -0.050056 1.496552 ESP Fit Center 1097 is at 6.946726 -2.771341 1.496552 ESP Fit Center 1098 is at 7.745767 -2.078968 1.496552 ESP Fit Center 1099 is at 8.507070 -1.064512 0.534227 ESP Fit Center 1100 is at 8.275354 -0.049299 0.534227 ESP Fit Center 1101 is at 7.626101 -2.893862 0.534227 ESP Fit Center 1102 is at 8.275354 -2.079725 0.534227 ESP Fit Center 1103 is at 8.507070 -1.064512 -0.533874 ESP Fit Center 1104 is at 8.275354 -0.049299 -0.533874 ESP Fit Center 1105 is at 7.626101 -2.893862 -0.533874 ESP Fit Center 1106 is at 8.275354 -2.079725 -0.533874 ESP Fit Center 1107 is at 8.043638 -1.064512 -1.496199 ESP Fit Center 1108 is at 7.745767 -0.050056 -1.496199 ESP Fit Center 1109 is at 6.946726 -2.771341 -1.496199 ESP Fit Center 1110 is at 7.745767 -2.078968 -1.496199 ESP Fit Center 1111 is at 7.208564 -1.064512 -2.162149 ESP Fit Center 1112 is at -4.347385 2.728029 1.496599 ESP Fit Center 1113 is at -5.309124 2.288818 1.496599 ESP Fit Center 1114 is at -5.880734 1.399375 1.496599 ESP Fit Center 1115 is at -4.601007 3.151896 0.534274 ESP Fit Center 1116 is at -5.539204 2.700083 0.534274 ESP Fit Center 1117 is at -6.188457 1.885946 0.534274 ESP Fit Center 1118 is at -6.420173 0.870733 0.534274 ESP Fit Center 1119 is at -4.601007 3.151896 -0.533827 ESP Fit Center 1120 is at -5.539204 2.700083 -0.533827 ESP Fit Center 1121 is at -6.188457 1.885946 -0.533827 ESP Fit Center 1122 is at -6.420173 0.870733 -0.533827 ESP Fit Center 1123 is at -4.347385 2.728029 -1.496152 ESP Fit Center 1124 is at -5.309124 2.288818 -1.496152 ESP Fit Center 1125 is at -5.880734 1.399375 -1.496152 Entering OneElI... OneElI was handed 6267260 working-precision words. Calculate electrostatic properties NBasis = 120 MinDer = 0 MaxDer = 0 NGrid = 1125 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6087402 working-precision words and 1663 shell-pairs 1108 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00257 RRMS= 0.14550: Charge= -0.00000 Dipole= 0.6482 -0.0927 0.0011 Tot= 0.6548 1 1 C -0.190039 2 C -0.037660 3 C -0.304710 4 C -0.060620 5 C -0.145996 6 C 0.098075 7 C 0.714589 8 O -0.579307 9 O -0.739800 10 Hg 0.640737 11 O -0.816250 12 H 0.124875 13 H 0.132527 14 H 0.099589 15 H 0.132221 16 H 0.529877 17 H 0.401892 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.741351 2 Atom -14.744777 3 Atom -14.744100 4 Atom -14.743536 5 Atom -14.740439 6 Atom -14.725890 7 Atom -14.602565 8 Atom -22.356200 9 Atom -22.296531 10 Atom -8.692062 11 Atom -22.386442 12 Atom -1.087623 13 Atom -1.088704 14 Atom -1.087471 15 Atom -1.090061 16 Atom -0.915950 17 Atom -1.003271 18 Fit -0.008255 19 Fit -0.002804 20 Fit -0.007000 21 Fit -0.002936 22 Fit -0.001474 23 Fit -0.002961 24 Fit -0.007026 25 Fit -0.003075 26 Fit -0.001722 27 Fit -0.008356 28 Fit -0.007361 29 Fit -0.007116 30 Fit 0.004396 31 Fit -0.002467 32 Fit -0.007126 33 Fit 0.004377 34 Fit -0.002565 35 Fit -0.007391 36 Fit -0.004146 37 Fit -0.006856 38 Fit -0.006853 39 Fit -0.004145 40 Fit -0.007203 41 Fit -0.003379 42 Fit 0.005257 43 Fit -0.007099 44 Fit -0.003340 45 Fit 0.005296 46 Fit -0.007096 47 Fit -0.007182 48 Fit -0.009530 49 Fit -0.007129 50 Fit -0.005471 51 Fit -0.004014 52 Fit -0.007094 53 Fit -0.007100 54 Fit -0.005420 55 Fit -0.003976 56 Fit -0.007094 57 Fit -0.009515 58 Fit -0.006035 59 Fit -0.004011 60 Fit -0.006793 61 Fit 0.000124 62 Fit -0.004000 63 Fit -0.006809 64 Fit 0.000001 65 Fit -0.006074 66 Fit 0.004552 67 Fit 0.003310 68 Fit -0.004379 69 Fit 0.002823 70 Fit 0.003319 71 Fit -0.004341 72 Fit 0.002728 73 Fit 0.004541 74 Fit -0.020027 75 Fit -0.028505 76 Fit -0.038927 77 Fit -0.031599 78 Fit -0.032598 79 Fit -0.046229 80 Fit -0.047350 81 Fit -0.039480 82 Fit -0.033402 83 Fit -0.048048 84 Fit -0.050021 85 Fit -0.047014 86 Fit -0.032580 87 Fit -0.046217 88 Fit -0.047335 89 Fit -0.039441 90 Fit -0.028474 91 Fit -0.038899 92 Fit -0.031551 93 Fit -0.019982 94 Fit -0.004173 95 Fit 0.017648 96 Fit -0.018214 97 Fit -0.003235 98 Fit -0.021812 99 Fit -0.003961 100 Fit -0.016790 101 Fit 0.015370 102 Fit -0.021922 103 Fit -0.004015 104 Fit 0.017578 105 Fit -0.018330 106 Fit -0.003313 107 Fit -0.004247 108 Fit 0.015312 109 Fit 0.010759 110 Fit 0.017036 111 Fit 0.017287 112 Fit 0.005282 113 Fit 0.010768 114 Fit 0.014973 115 Fit 0.003924 116 Fit 0.019206 117 Fit 0.026115 118 Fit 0.023628 119 Fit 0.005052 120 Fit -0.028777 121 Fit -0.023203 122 Fit 0.003392 123 Fit 0.017624 124 Fit 0.016999 125 Fit 0.003891 126 Fit 0.033637 127 Fit 0.034315 128 Fit 0.036818 129 Fit -0.003485 130 Fit 0.019019 131 Fit 0.028320 132 Fit 0.038683 133 Fit 0.039443 134 Fit -0.019620 135 Fit 0.012276 136 Fit 0.028087 137 Fit 0.033665 138 Fit 0.034320 139 Fit 0.036810 140 Fit -0.003483 141 Fit 0.019020 142 Fit 0.028327 143 Fit 0.003939 144 Fit 0.019223 145 Fit 0.026121 146 Fit 0.023623 147 Fit 0.005038 148 Fit -0.028784 149 Fit -0.023201 150 Fit 0.003394 151 Fit 0.017624 152 Fit 0.016999 153 Fit 0.003887 154 Fit 0.010760 155 Fit 0.017040 156 Fit 0.017286 157 Fit 0.005279 158 Fit 0.010767 159 Fit 0.014972 160 Fit 0.015312 161 Fit -0.009880 162 Fit -0.042047 163 Fit -0.052206 164 Fit -0.041395 165 Fit -0.063056 166 Fit -0.055805 167 Fit -0.039625 168 Fit -0.063676 169 Fit -0.063735 170 Fit -0.041405 171 Fit -0.063060 172 Fit -0.055804 173 Fit -0.009903 174 Fit -0.042062 175 Fit -0.052210 176 Fit -0.008117 177 Fit 0.007525 178 Fit 0.018624 179 Fit 0.013977 180 Fit -0.002030 181 Fit 0.018589 182 Fit 0.013919 183 Fit -0.002133 184 Fit -0.008393 185 Fit 0.007351 186 Fit 0.020453 187 Fit 0.014148 188 Fit 0.033794 189 Fit 0.024386 190 Fit 0.020858 191 Fit 0.022085 192 Fit 0.033793 193 Fit 0.024382 194 Fit 0.020843 195 Fit 0.021994 196 Fit 0.020448 197 Fit 0.014111 198 Fit 0.014697 199 Fit 0.023545 200 Fit 0.021654 201 Fit 0.028071 202 Fit 0.039001 203 Fit 0.021663 204 Fit 0.028077 205 Fit 0.039001 206 Fit 0.014725 207 Fit 0.023561 208 Fit -0.017297 209 Fit 0.001425 210 Fit -0.014498 211 Fit 0.007677 212 Fit 0.016027 213 Fit -0.014463 214 Fit 0.007692 215 Fit 0.016039 216 Fit -0.017199 217 Fit 0.001468 218 Fit 0.036167 219 Fit 0.018410 220 Fit 0.024453 221 Fit 0.044129 222 Fit 0.027363 223 Fit 0.024567 224 Fit 0.043165 225 Fit 0.044125 226 Fit 0.027366 227 Fit 0.024549 228 Fit 0.043157 229 Fit 0.036149 230 Fit 0.018413 231 Fit 0.024410 232 Fit 0.029077 233 Fit 0.012136 234 Fit 0.040908 235 Fit 0.030001 236 Fit 0.011532 237 Fit 0.040907 238 Fit 0.029998 239 Fit 0.011528 240 Fit 0.029070 241 Fit 0.012125 242 Fit -0.007196 243 Fit -0.004369 244 Fit -0.008514 245 Fit -0.003378 246 Fit -0.002824 247 Fit 0.007685 248 Fit 0.007502 249 Fit -0.004491 250 Fit -0.008539 251 Fit -0.003487 252 Fit -0.002996 253 Fit -0.007279 254 Fit -0.005656 255 Fit -0.008390 256 Fit 0.002728 257 Fit -0.002793 258 Fit -0.008408 259 Fit 0.002702 260 Fit -0.002877 261 Fit -0.005687 262 Fit -0.008130 263 Fit -0.008137 264 Fit -0.005541 265 Fit -0.003671 266 Fit 0.003571 267 Fit -0.008412 268 Fit -0.003641 269 Fit 0.003599 270 Fit -0.008414 271 Fit -0.005525 272 Fit -0.008546 273 Fit -0.008337 274 Fit -0.006611 275 Fit -0.004518 276 Fit -0.008652 277 Fit 0.005363 278 Fit 0.005407 279 Fit -0.008315 280 Fit -0.006574 281 Fit -0.004488 282 Fit -0.008657 283 Fit -0.008534 284 Fit -0.006333 285 Fit -0.006538 286 Fit -0.008499 287 Fit -0.002869 288 Fit -0.006528 289 Fit -0.008517 290 Fit -0.002967 291 Fit -0.006367 292 Fit -0.000097 293 Fit -0.000467 294 Fit -0.006768 295 Fit -0.000940 296 Fit -0.000465 297 Fit -0.006743 298 Fit -0.001023 299 Fit -0.000111 300 Fit -0.015851 301 Fit -0.020558 302 Fit -0.028766 303 Fit -0.023549 304 Fit -0.022331 305 Fit -0.034401 306 Fit -0.035809 307 Fit -0.029031 308 Fit -0.022125 309 Fit -0.036114 310 Fit -0.039280 311 Fit -0.037260 312 Fit -0.022118 313 Fit -0.036110 314 Fit -0.039275 315 Fit -0.037252 316 Fit -0.022315 317 Fit -0.034388 318 Fit -0.035792 319 Fit -0.028993 320 Fit -0.020535 321 Fit -0.028742 322 Fit -0.023511 323 Fit -0.015819 324 Fit -0.002333 325 Fit 0.010331 326 Fit -0.010593 327 Fit -0.001234 328 Fit -0.012965 329 Fit -0.001751 330 Fit -0.006300 331 Fit -0.006326 332 Fit -0.013078 333 Fit -0.001808 334 Fit 0.010278 335 Fit -0.010694 336 Fit -0.001302 337 Fit -0.002396 338 Fit 0.009993 339 Fit 0.008151 340 Fit 0.011616 341 Fit 0.011409 342 Fit 0.004691 343 Fit 0.006872 344 Fit 0.009642 345 Fit 0.000238 346 Fit 0.005125 347 Fit 0.014090 348 Fit 0.017249 349 Fit 0.012107 350 Fit -0.003017 351 Fit -0.012222 352 Fit -0.002231 353 Fit 0.008804 354 Fit 0.010989 355 Fit 0.004574 356 Fit 0.019291 357 Fit 0.022835 358 Fit 0.022724 359 Fit 0.017637 360 Fit -0.017283 361 Fit 0.002308 362 Fit 0.012952 363 Fit 0.015497 364 Fit 0.029383 365 Fit 0.028344 366 Fit 0.030039 367 Fit -0.025661 368 Fit -0.000483 369 Fit 0.013652 370 Fit 0.022482 371 Fit 0.030785 372 Fit 0.031979 373 Fit -0.017829 374 Fit 0.004557 375 Fit 0.017692 376 Fit 0.029405 377 Fit 0.028348 378 Fit 0.030036 379 Fit -0.025659 380 Fit -0.000483 381 Fit 0.013652 382 Fit 0.022485 383 Fit 0.019313 384 Fit 0.022842 385 Fit 0.022722 386 Fit 0.017625 387 Fit -0.017282 388 Fit 0.002308 389 Fit 0.012951 390 Fit 0.015496 391 Fit 0.000236 392 Fit 0.005134 393 Fit 0.014099 394 Fit 0.017251 395 Fit 0.012102 396 Fit -0.003024 397 Fit -0.012224 398 Fit -0.002232 399 Fit 0.008802 400 Fit 0.010984 401 Fit 0.004566 402 Fit 0.008150 403 Fit 0.011617 404 Fit 0.011408 405 Fit 0.004689 406 Fit 0.006870 407 Fit 0.009639 408 Fit 0.009992 409 Fit -0.008675 410 Fit -0.030315 411 Fit -0.036293 412 Fit -0.032198 413 Fit -0.046629 414 Fit -0.040861 415 Fit -0.017881 416 Fit -0.041596 417 Fit -0.051171 418 Fit -0.044562 419 Fit -0.017886 420 Fit -0.041599 421 Fit -0.051172 422 Fit -0.044562 423 Fit -0.032207 424 Fit -0.046634 425 Fit -0.040861 426 Fit -0.008691 427 Fit -0.030326 428 Fit -0.036297 429 Fit -0.006846 430 Fit 0.005434 431 Fit 0.002501 432 Fit 0.012451 433 Fit 0.007933 434 Fit -0.005804 435 Fit 0.017071 436 Fit 0.012664 437 Fit 0.005809 438 Fit 0.012388 439 Fit 0.007847 440 Fit -0.005960 441 Fit -0.007083 442 Fit 0.005300 443 Fit 0.002332 444 Fit 0.013734 445 Fit 0.008795 446 Fit 0.022187 447 Fit 0.017767 448 Fit 0.015422 449 Fit 0.020347 450 Fit 0.018107 451 Fit 0.017904 452 Fit 0.022184 453 Fit 0.017757 454 Fit 0.015388 455 Fit 0.013720 456 Fit 0.008744 457 Fit 0.008934 458 Fit 0.016103 459 Fit 0.015651 460 Fit 0.020556 461 Fit 0.027587 462 Fit 0.017352 463 Fit 0.019627 464 Fit 0.024670 465 Fit 0.015666 466 Fit 0.020565 467 Fit 0.027590 468 Fit 0.008962 469 Fit 0.016121 470 Fit -0.015349 471 Fit -0.004142 472 Fit 0.002424 473 Fit -0.018719 474 Fit 0.000693 475 Fit 0.009067 476 Fit -0.004090 477 Fit 0.007508 478 Fit 0.014700 479 Fit -0.018663 480 Fit 0.000718 481 Fit 0.009085 482 Fit -0.015268 483 Fit -0.004096 484 Fit 0.002457 485 Fit 0.025068 486 Fit 0.014129 487 Fit 0.019978 488 Fit 0.032192 489 Fit 0.020210 490 Fit 0.021257 491 Fit 0.032311 492 Fit 0.034466 493 Fit 0.023524 494 Fit 0.028684 495 Fit 0.035674 496 Fit 0.032185 497 Fit 0.020211 498 Fit 0.021233 499 Fit 0.032299 500 Fit 0.025050 501 Fit 0.014126 502 Fit 0.019941 503 Fit 0.012869 504 Fit -0.008485 505 Fit 0.025071 506 Fit 0.013352 507 Fit -0.007122 508 Fit 0.032677 509 Fit 0.024466 510 Fit 0.012894 511 Fit -0.006254 512 Fit 0.025068 513 Fit 0.013348 514 Fit -0.007130 515 Fit 0.012860 516 Fit -0.008500 517 Fit -0.005752 518 Fit -0.004315 519 Fit -0.007604 520 Fit -0.002762 521 Fit -0.002784 522 Fit 0.004400 523 Fit -0.006316 524 Fit 0.004264 525 Fit -0.006477 526 Fit -0.004410 527 Fit -0.007629 528 Fit -0.002848 529 Fit -0.002910 530 Fit -0.005821 531 Fit -0.003887 532 Fit -0.007293 533 Fit 0.002236 534 Fit -0.002145 535 Fit -0.007314 536 Fit 0.002208 537 Fit -0.002216 538 Fit -0.003918 539 Fit -0.007008 540 Fit -0.007020 541 Fit -0.003802 542 Fit -0.002971 543 Fit 0.003047 544 Fit -0.007335 545 Fit -0.002948 546 Fit 0.003068 547 Fit -0.007340 548 Fit -0.003790 549 Fit -0.007104 550 Fit -0.007919 551 Fit -0.006331 552 Fit -0.003933 553 Fit -0.007763 554 Fit 0.002105 555 Fit -0.015420 556 Fit 0.002140 557 Fit -0.007904 558 Fit -0.006302 559 Fit -0.003909 560 Fit -0.007772 561 Fit -0.007096 562 Fit -0.005831 563 Fit -0.006872 564 Fit -0.007743 565 Fit -0.003621 566 Fit -0.006865 567 Fit -0.007762 568 Fit -0.003700 569 Fit -0.005861 570 Fit -0.002168 571 Fit -0.001968 572 Fit -0.007117 573 Fit -0.002275 574 Fit 0.002583 575 Fit 0.002588 576 Fit -0.001971 577 Fit -0.007102 578 Fit -0.002344 579 Fit -0.002184 580 Fit -0.012675 581 Fit -0.015522 582 Fit -0.022717 583 Fit -0.018518 584 Fit -0.015776 585 Fit -0.026567 586 Fit -0.028778 587 Fit -0.024667 588 Fit -0.014674 589 Fit -0.027654 590 Fit -0.031436 591 Fit -0.030358 592 Fit -0.022463 593 Fit -0.014669 594 Fit -0.027650 595 Fit -0.031433 596 Fit -0.030352 597 Fit -0.022446 598 Fit -0.015764 599 Fit -0.026556 600 Fit -0.028765 601 Fit -0.024641 602 Fit -0.015505 603 Fit -0.022698 604 Fit -0.018487 605 Fit -0.012654 606 Fit -0.001404 607 Fit 0.008311 608 Fit -0.006721 609 Fit 0.000506 610 Fit -0.006870 611 Fit 0.003454 612 Fit -0.005725 613 Fit 0.000057 614 Fit -0.005774 615 Fit 0.000036 616 Fit -0.006951 617 Fit 0.003407 618 Fit 0.008269 619 Fit -0.006813 620 Fit 0.000448 621 Fit -0.001458 622 Fit 0.006885 623 Fit 0.005917 624 Fit 0.008362 625 Fit 0.008082 626 Fit 0.003279 627 Fit 0.004412 628 Fit 0.006549 629 Fit 0.000817 630 Fit 0.004174 631 Fit 0.010321 632 Fit 0.012526 633 Fit 0.008666 634 Fit -0.001278 635 Fit -0.007425 636 Fit -0.001923 637 Fit 0.005476 638 Fit 0.007374 639 Fit 0.003498 640 Fit 0.013818 641 Fit 0.016884 642 Fit 0.016443 643 Fit 0.011528 644 Fit -0.002469 645 Fit -0.024230 646 Fit -0.012113 647 Fit 0.000568 648 Fit 0.008338 649 Fit 0.010221 650 Fit 0.021506 651 Fit 0.021883 652 Fit 0.022148 653 Fit -0.012254 654 Fit 0.001955 655 Fit 0.010807 656 Fit 0.015948 657 Fit 0.025198 658 Fit 0.024867 659 Fit 0.027800 660 Fit -0.031373 661 Fit -0.008911 662 Fit 0.005355 663 Fit 0.014998 664 Fit 0.025203 665 Fit 0.024868 666 Fit 0.027798 667 Fit -0.031373 668 Fit -0.008911 669 Fit 0.005355 670 Fit 0.014998 671 Fit 0.021513 672 Fit 0.021883 673 Fit 0.022141 674 Fit -0.012254 675 Fit 0.001955 676 Fit 0.010806 677 Fit 0.015947 678 Fit 0.013834 679 Fit 0.016890 680 Fit 0.016442 681 Fit 0.011521 682 Fit -0.002479 683 Fit -0.024231 684 Fit -0.012113 685 Fit 0.000566 686 Fit 0.008335 687 Fit 0.010214 688 Fit 0.000812 689 Fit 0.004179 690 Fit 0.010327 691 Fit 0.012527 692 Fit 0.008663 693 Fit -0.001283 694 Fit -0.007428 695 Fit -0.001925 696 Fit 0.005473 697 Fit 0.007367 698 Fit 0.003488 699 Fit 0.005914 700 Fit 0.008363 701 Fit 0.008081 702 Fit 0.003276 703 Fit 0.004409 704 Fit 0.006545 705 Fit 0.006883 706 Fit -0.022593 707 Fit -0.015858 708 Fit -0.031966 709 Fit -0.036446 710 Fit -0.024958 711 Fit -0.037644 712 Fit -0.039853 713 Fit -0.024960 714 Fit -0.037646 715 Fit -0.039853 716 Fit -0.015867 717 Fit -0.031971 718 Fit -0.036448 719 Fit -0.022602 720 Fit 0.001335 721 Fit 0.009513 722 Fit 0.004702 723 Fit 0.013282 724 Fit 0.009262 725 Fit 0.002498 726 Fit 0.009457 727 Fit 0.004624 728 Fit 0.001191 729 Fit 0.011548 730 Fit 0.016727 731 Fit 0.014188 732 Fit 0.012786 733 Fit 0.016166 734 Fit 0.014922 735 Fit 0.015918 736 Fit 0.016721 737 Fit 0.014173 738 Fit 0.012741 739 Fit 0.011531 740 Fit 0.014059 741 Fit 0.012432 742 Fit 0.016291 743 Fit 0.021809 744 Fit 0.015817 745 Fit 0.019797 746 Fit 0.026314 747 Fit 0.012446 748 Fit 0.016300 749 Fit 0.021813 750 Fit 0.014073 751 Fit -0.005358 752 Fit -0.003610 753 Fit 0.005384 754 Fit -0.008842 755 Fit 0.003237 756 Fit 0.010424 757 Fit -0.003586 758 Fit 0.005401 759 Fit -0.005317 760 Fit 0.018971 761 Fit 0.008336 762 Fit 0.015227 763 Fit 0.025007 764 Fit 0.015082 765 Fit 0.018881 766 Fit 0.025889 767 Fit 0.026961 768 Fit 0.017686 769 Fit 0.024002 770 Fit 0.028557 771 Fit 0.025001 772 Fit 0.015083 773 Fit 0.018861 774 Fit 0.025878 775 Fit 0.018955 776 Fit 0.008335 777 Fit 0.015193 778 Fit 0.010123 779 Fit 0.022896 780 Fit 0.014383 781 Fit 0.001439 782 Fit 0.029403 783 Fit 0.022339 784 Fit 0.013925 785 Fit 0.001425 786 Fit 0.022894 787 Fit 0.014379 788 Fit 0.001434 789 Fit 0.010115 790 Fit -0.004455 791 Fit -0.003794 792 Fit -0.006131 793 Fit -0.002006 794 Fit -0.002358 795 Fit 0.002786 796 Fit 0.000648 797 Fit -0.004375 798 Fit 0.002682 799 Fit 0.000511 800 Fit -0.004496 801 Fit -0.003870 802 Fit -0.006154 803 Fit -0.002076 804 Fit -0.002455 805 Fit -0.004512 806 Fit -0.002485 807 Fit -0.005694 808 Fit 0.002055 809 Fit -0.001406 810 Fit 0.005881 811 Fit 0.005843 812 Fit -0.005715 813 Fit 0.002028 814 Fit -0.001465 815 Fit -0.002514 816 Fit -0.005390 817 Fit -0.005404 818 Fit -0.002418 819 Fit -0.002175 820 Fit 0.002826 821 Fit -0.005746 822 Fit 0.006397 823 Fit 0.006421 824 Fit -0.002157 825 Fit 0.002842 826 Fit -0.005752 827 Fit -0.002410 828 Fit -0.005760 829 Fit -0.007032 830 Fit -0.005640 831 Fit -0.003169 832 Fit -0.006296 833 Fit -0.012666 834 Fit -0.004629 835 Fit 0.000583 836 Fit -0.012620 837 Fit -0.004594 838 Fit 0.000612 839 Fit -0.007022 840 Fit -0.005618 841 Fit -0.003150 842 Fit -0.006306 843 Fit -0.005755 844 Fit -0.005123 845 Fit -0.006425 846 Fit -0.006376 847 Fit -0.003560 848 Fit -0.006421 849 Fit -0.006394 850 Fit -0.003624 851 Fit -0.005149 852 Fit -0.002998 853 Fit -0.002544 854 Fit -0.008780 855 Fit -0.006709 856 Fit -0.002641 857 Fit -0.001187 858 Fit 0.000482 859 Fit 0.000483 860 Fit -0.002549 861 Fit -0.008762 862 Fit 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1087 Fit 0.006645 1088 Fit -0.011909 1089 Fit -0.000242 1090 Fit 0.006651 1091 Fit -0.004654 1092 Fit 0.003055 1093 Fit -0.005745 1094 Fit 0.013603 1095 Fit 0.018673 1096 Fit 0.010491 1097 Fit 0.014184 1098 Fit 0.019603 1099 Fit 0.021169 1100 Fit 0.013565 1101 Fit 0.019986 1102 Fit 0.022894 1103 Fit 0.021167 1104 Fit 0.013566 1105 Fit 0.019980 1106 Fit 0.022890 1107 Fit 0.018665 1108 Fit 0.010492 1109 Fit 0.014161 1110 Fit 0.019589 1111 Fit 0.013587 1112 Fit 0.017918 1113 Fit 0.010420 1114 Fit -0.000548 1115 Fit 0.020257 1116 Fit 0.013754 1117 Fit 0.005047 1118 Fit -0.007812 1119 Fit 0.020257 1120 Fit 0.013753 1121 Fit 0.005045 1122 Fit -0.007815 1123 Fit 0.017915 1124 Fit 0.010416 1125 Fit -0.000554 ----------------------------------------------------------------- Leave Link 602 at Sat Oct 31 17:47:30 2009, MaxMem= 6291456 cpu: 0.3 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2220 LenP2D= 10842. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017117641 0.002975637 0.000552574 2 6 -0.002745141 0.018479847 0.000059478 3 6 0.015527037 0.012192072 -0.000152414 4 6 0.012843371 -0.010946330 -0.000194255 5 6 -0.007582613 -0.020405487 -0.000170385 6 6 -0.019080819 0.015906988 0.000280974 7 6 0.013259787 -0.000221260 -0.000133253 8 8 -0.001726215 -0.060730263 -0.000291730 9 8 -0.004870283 0.052020778 0.000315091 10 80 -0.041569799 -0.020689278 0.000306355 11 8 0.041218755 0.032776094 -0.000233402 12 1 -0.004929892 0.000138756 -0.000169576 13 1 -0.002904835 0.005458273 0.000099760 14 1 0.003056298 -0.005349771 -0.000027027 15 1 -0.003106397 -0.004309998 0.000040578 16 1 -0.001273154 -0.015802012 -0.000066325 17 1 0.021001541 -0.001494048 -0.000216446 ------------------------------------------------------------------- Cartesian Forces: Max 0.060730263 RMS 0.017016105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069452650 RMS 0.015391672 Search for a local minimum. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01067 0.01509 0.01807 0.01941 Eigenvalues --- 0.02169 0.02237 0.02258 0.02303 0.02315 Eigenvalues --- 0.02334 0.02337 0.02392 0.15234 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22818 0.22977 0.24000 0.24532 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34887 0.35987 0.35990 0.35995 0.36002 Eigenvalues --- 0.42933 0.43539 0.46979 0.47560 0.48621 Eigenvalues --- 0.49208 0.53992 0.54012 0.55646 0.97736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64381141D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.07852463 RMS(Int)= 0.00136789 Iteration 2 RMS(Cart)= 0.00167278 RMS(Int)= 0.00003182 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00003179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60674 0.02826 0.00000 0.04059 0.04059 2.64733 R2 2.63872 0.01634 0.00000 0.02364 0.02359 2.66231 R3 2.04079 0.00436 0.00000 0.00828 0.00828 2.04908 R4 2.61480 0.03195 0.00000 0.04763 0.04769 2.66249 R5 2.04090 0.00549 0.00000 0.01043 0.01043 2.05133 R6 2.61475 0.03335 0.00000 0.04957 0.04962 2.66438 R7 3.96846 0.02316 0.00000 0.08989 0.08989 4.05835 R8 2.60672 0.02723 0.00000 0.03893 0.03893 2.64565 R9 2.04101 0.00526 0.00000 0.00998 0.00998 2.05100 R10 2.63847 0.01307 0.00000 0.01857 0.01851 2.65698 R11 2.04098 0.00425 0.00000 0.00806 0.00806 2.04904 R12 2.79159 0.00809 0.00000 0.01578 0.01578 2.80738 R13 2.29559 0.06070 0.00000 0.04574 0.04574 2.34133 R14 2.54562 0.02297 0.00000 0.02939 0.02939 2.57501 R15 1.82739 0.00921 0.00000 0.01212 0.01212 1.83951 R16 3.68504 0.06945 0.00000 0.19514 0.19514 3.88018 R17 1.82721 0.01654 0.00000 0.02176 0.02176 1.84897 A1 2.09165 0.00239 0.00000 0.00452 0.00447 2.09612 A2 2.09576 0.00114 0.00000 0.00649 0.00651 2.10228 A3 2.09576 -0.00353 0.00000 -0.01100 -0.01097 2.08479 A4 2.09706 0.00118 0.00000 0.00557 0.00563 2.10269 A5 2.09313 -0.00349 0.00000 -0.01361 -0.01365 2.07948 A6 2.09300 0.00231 0.00000 0.00805 0.00801 2.10101 A7 2.09966 -0.01020 0.00000 -0.02280 -0.02268 2.07699 A8 2.09178 0.00570 0.00000 0.01297 0.01291 2.10469 A9 2.09174 0.00450 0.00000 0.00983 0.00977 2.10151 A10 2.09703 0.00314 0.00000 0.01070 0.01075 2.10778 A11 2.09303 0.00171 0.00000 0.00690 0.00687 2.09990 A12 2.09313 -0.00485 0.00000 -0.01760 -0.01762 2.07550 A13 2.09175 0.00131 0.00000 0.00084 0.00077 2.09252 A14 2.09572 0.00260 0.00000 0.01176 0.01179 2.10751 A15 2.09571 -0.00391 0.00000 -0.01259 -0.01256 2.08315 A16 2.08922 0.00218 0.00000 0.00117 0.00106 2.09027 A17 2.09690 0.00459 0.00000 0.01420 0.01426 2.11116 A18 2.09707 -0.00677 0.00000 -0.01537 -0.01531 2.08175 A19 2.09438 0.02061 0.00000 0.05364 0.05364 2.14801 A20 2.09447 -0.03501 0.00000 -0.09111 -0.09111 2.00336 A21 2.09434 0.01440 0.00000 0.03747 0.03747 2.13182 A22 2.09444 -0.02358 0.00000 -0.08812 -0.08812 2.00632 A23 1.86395 0.02380 0.00000 0.08894 0.08894 1.95289 A24 3.14154 -0.00484 0.00000 -0.01259 -0.01259 3.12896 A25 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D1 0.00032 -0.00002 0.00000 -0.00026 -0.00026 0.00006 D2 -3.14153 -0.00002 0.00000 -0.00022 -0.00022 3.14143 D3 3.13718 0.00010 0.00000 0.00115 0.00115 3.13833 D4 -0.00467 0.00010 0.00000 0.00119 0.00119 -0.00348 D5 -0.00028 0.00002 0.00000 0.00021 0.00021 -0.00008 D6 3.14086 0.00003 0.00000 0.00035 0.00035 3.14121 D7 -3.13714 -0.00012 0.00000 -0.00125 -0.00124 -3.13839 D8 0.00400 -0.00010 0.00000 -0.00110 -0.00109 0.00291 D9 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D10 3.14124 0.00002 0.00000 0.00018 0.00018 3.14142 D11 -3.14132 -0.00000 0.00000 0.00001 0.00002 -3.14131 D12 -0.00009 0.00001 0.00000 0.00014 0.00014 0.00005 D13 -0.00039 0.00002 0.00000 0.00022 0.00022 -0.00017 D14 3.14082 0.00002 0.00000 0.00026 0.00026 3.14108 D15 3.14157 0.00001 0.00000 0.00009 0.00009 -3.14153 D16 -0.00041 0.00001 0.00000 0.00013 0.00013 -0.00028 D17 -3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14155 D18 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D19 0.00042 -0.00002 0.00000 -0.00026 -0.00027 0.00015 D20 3.14110 0.00000 0.00000 0.00004 0.00005 3.14114 D21 -3.14079 -0.00003 0.00000 -0.00031 -0.00032 -3.14110 D22 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D23 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00003 D24 -3.14123 -0.00001 0.00000 -0.00010 -0.00010 -3.14132 D25 -3.14076 -0.00002 0.00000 -0.00026 -0.00026 -3.14103 D26 0.00128 -0.00004 0.00000 -0.00042 -0.00042 0.00086 D27 -3.14118 -0.00001 0.00000 -0.00013 -0.00013 -3.14132 D28 0.00040 -0.00001 0.00000 -0.00014 -0.00014 0.00026 D29 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D30 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D31 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.069453 0.000450 NO RMS Force 0.015392 0.000300 NO Maximum Displacement 0.379649 0.001800 NO RMS Displacement 0.078801 0.001200 NO Predicted change in Energy=-2.409631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053648 1.376604 0.010378 2 6 0 1.149311 2.094495 0.002463 3 6 0 2.385083 1.417968 -0.013573 4 6 0 2.392520 0.008082 -0.021609 5 6 0 1.193404 -0.714484 -0.013630 6 6 0 -0.035806 -0.032093 0.002398 7 6 0 -1.299893 -0.812489 0.011053 8 8 0 -1.329854 -2.051091 0.004792 9 8 0 -2.435729 -0.059880 0.026553 10 80 0 4.231412 2.514803 -0.026070 11 8 0 5.983289 3.585707 -0.037732 12 1 0 -1.004460 1.897641 0.025766 13 1 0 1.117506 3.179527 0.008638 14 1 0 3.332277 -0.534740 -0.034445 15 1 0 1.199409 -1.798753 -0.020231 16 1 0 -3.265521 -0.568776 0.032266 17 1 0 6.768002 3.001380 -0.048719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400907 0.000000 3 C 2.439199 1.408928 0.000000 4 C 2.803144 2.428840 1.409928 0.000000 5 C 2.434823 2.809371 2.442836 1.400016 0.000000 6 C 1.408833 2.434518 2.821992 2.428777 1.406012 7 C 2.518979 3.801214 4.307504 3.782634 2.495344 8 O 3.657571 4.830336 5.082859 4.254052 2.855466 9 O 2.781736 4.182634 5.042407 4.828968 3.687916 10 Hg 4.433798 3.110758 2.147588 3.108889 4.433728 11 O 6.428613 5.058920 4.200806 5.068854 6.437020 12 H 1.084324 2.162874 3.423541 3.887435 3.413993 13 H 2.149916 1.085515 2.170330 3.418279 3.894814 14 H 3.888410 3.417540 2.170411 1.085341 2.146514 15 H 3.413793 3.893637 3.428289 2.165219 1.084306 16 H 3.755145 5.156030 5.989873 5.687627 4.461541 17 H 7.012724 5.691638 4.660301 5.301453 6.699628 6 7 8 9 10 6 C 0.000000 7 C 1.485600 0.000000 8 O 2.398107 1.238980 0.000000 9 O 2.400205 1.362639 2.277796 0.000000 10 Hg 4.969571 6.455043 7.195555 7.147204 0.000000 11 O 7.022792 8.508305 9.233491 9.174656 2.053301 12 H 2.159331 2.726225 3.962171 2.424958 5.272374 13 H 3.412429 4.666906 5.774855 4.808280 3.184253 14 H 3.405583 4.640713 4.902685 5.787842 3.179344 15 H 2.155773 2.687044 2.541942 4.029901 5.272556 16 H 3.274138 1.980793 2.438200 0.973429 8.106532 17 H 7.449589 8.924130 9.544925 9.699775 2.582936 11 12 13 14 15 11 O 0.000000 12 H 7.189036 0.000000 13 H 4.882927 2.479166 0.000000 14 H 4.899588 4.972664 4.324679 0.000000 15 H 7.202655 4.303776 4.979037 2.479326 0.000000 16 H 10.139286 3.345991 5.767258 6.598223 4.631544 17 H 0.978434 7.850793 5.653594 4.930371 7.351960 16 17 16 H 0.000000 17 H 10.650078 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412819 -1.175963 -0.000334 2 6 0 1.012040 -1.194928 -0.000142 3 6 0 0.281103 0.009567 0.000045 4 6 0 0.980655 1.233710 -0.000043 5 6 0 2.380450 1.258645 -0.000106 6 6 0 3.102770 0.052360 -0.000268 7 6 0 4.587764 0.094812 0.000014 8 8 0 5.233922 1.151955 0.000368 9 8 0 5.194097 -1.125493 -0.000128 10 80 0 -1.866342 -0.015209 0.000018 11 8 0 -3.919043 -0.064842 0.000020 12 1 0 2.974968 -2.103184 0.002569 13 1 0 0.496247 -2.150073 -0.000347 14 1 0 0.438999 2.174227 -0.000383 15 1 0 2.918189 2.200216 -0.000591 16 1 0 6.167206 -1.100555 0.000070 17 1 0 -4.305704 0.833949 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7892829 0.2103680 0.1993034 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 562.5339291639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2213 LenP2D= 10771. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.697936851 A.U. after 13 cycles Convg = 0.4827D-08 -V/T = 2.0307 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2213 LenP2D= 10771. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003469037 0.001268888 0.000298649 2 6 -0.000729389 0.002834795 -0.000023516 3 6 -0.000578081 0.001075014 -0.000036541 4 6 0.003169795 -0.001893610 -0.000051290 5 6 -0.000413736 -0.004304378 -0.000108163 6 6 -0.007104980 0.007430721 0.000121287 7 6 0.015109774 -0.008650727 -0.000192980 8 8 -0.004169478 -0.012672092 -0.000028695 9 8 -0.004913295 0.022030511 0.000168731 10 80 -0.005268452 -0.004112757 0.000032992 11 8 0.007474384 0.006038917 -0.000042120 12 1 -0.000950959 -0.000095694 -0.000154258 13 1 -0.001313490 0.001396280 0.000054893 14 1 0.000844179 -0.001768773 0.000005444 15 1 -0.000911804 -0.001452110 0.000024604 16 1 -0.002935249 -0.008430198 -0.000014604 17 1 0.006159818 0.001305212 -0.000054433 ------------------------------------------------------------------- Cartesian Forces: Max 0.022030511 RMS 0.005277121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015460880 RMS 0.004239515 Search for a local minimum. Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.18D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01067 0.01502 0.01805 0.01930 Eigenvalues --- 0.02168 0.02238 0.02260 0.02303 0.02315 Eigenvalues --- 0.02334 0.02336 0.02392 0.15150 0.15746 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.21980 0.22972 0.23747 0.24063 0.24482 Eigenvalues --- 0.24533 0.25000 0.25000 0.25000 0.27518 Eigenvalues --- 0.34936 0.35976 0.35989 0.35995 0.36020 Eigenvalues --- 0.43084 0.43599 0.46950 0.47823 0.48633 Eigenvalues --- 0.49680 0.53687 0.54219 0.55406 0.98097 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47543285D-03. Quartic linear search produced a step of 0.43960. Iteration 1 RMS(Cart)= 0.04638871 RMS(Int)= 0.00090812 Iteration 2 RMS(Cart)= 0.00105308 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64733 0.00542 0.01785 -0.00638 0.01147 2.65880 R2 2.66231 0.00286 0.01037 -0.00458 0.00576 2.66807 R3 2.04908 0.00079 0.00364 -0.00142 0.00222 2.05130 R4 2.66249 0.00767 0.02096 -0.00285 0.01814 2.68063 R5 2.05133 0.00143 0.00459 -0.00001 0.00457 2.05590 R6 2.66438 0.00681 0.02181 -0.00642 0.01542 2.67980 R7 4.05835 0.00884 0.03952 0.03234 0.07186 4.13021 R8 2.64565 0.00545 0.01711 -0.00535 0.01176 2.65741 R9 2.05100 0.00162 0.00439 0.00096 0.00534 2.05634 R10 2.65698 0.00401 0.00814 0.00180 0.00990 2.66688 R11 2.04904 0.00145 0.00354 0.00134 0.00488 2.05392 R12 2.80738 0.00142 0.00694 -0.00282 0.00411 2.81149 R13 2.34133 0.01276 0.02011 -0.00609 0.01402 2.35536 R14 2.57501 0.01407 0.01292 0.02026 0.03318 2.60819 R15 1.83951 0.00691 0.00533 0.01174 0.01707 1.85658 R16 3.88018 0.01546 0.08578 -0.01116 0.07463 3.95480 R17 1.84897 0.00417 0.00957 -0.00079 0.00878 1.85775 A1 2.09612 -0.00015 0.00196 -0.00474 -0.00281 2.09331 A2 2.10228 0.00062 0.00286 0.00237 0.00524 2.10751 A3 2.08479 -0.00047 -0.00482 0.00239 -0.00243 2.08236 A4 2.10269 0.00087 0.00248 0.00339 0.00590 2.10860 A5 2.07948 -0.00174 -0.00600 -0.00721 -0.01323 2.06625 A6 2.10101 0.00086 0.00352 0.00382 0.00732 2.10834 A7 2.07699 -0.00199 -0.00997 0.00290 -0.00701 2.06998 A8 2.10469 0.00144 0.00567 0.00025 0.00590 2.11059 A9 2.10151 0.00054 0.00429 -0.00315 0.00111 2.10261 A10 2.10778 -0.00004 0.00473 -0.00523 -0.00047 2.10731 A11 2.09990 0.00116 0.00302 0.00596 0.00897 2.10887 A12 2.07550 -0.00113 -0.00775 -0.00073 -0.00850 2.06701 A13 2.09252 0.00068 0.00034 0.00282 0.00312 2.09564 A14 2.10751 0.00061 0.00518 0.00024 0.00544 2.11296 A15 2.08315 -0.00129 -0.00552 -0.00306 -0.00856 2.07459 A16 2.09027 0.00062 0.00046 0.00086 0.00126 2.09154 A17 2.11116 0.00277 0.00627 0.00900 0.01529 2.12645 A18 2.08175 -0.00338 -0.00673 -0.00985 -0.01655 2.06520 A19 2.14801 0.00860 0.02358 0.01961 0.04318 2.19120 A20 2.00336 -0.00815 -0.04005 0.00371 -0.03635 1.96701 A21 2.13182 -0.00046 0.01647 -0.02331 -0.00684 2.12498 A22 2.00632 -0.01038 -0.03874 -0.04317 -0.08191 1.92440 A23 1.95289 0.00872 0.03910 0.02799 0.06708 2.01997 A24 3.12896 -0.00533 -0.00553 -0.02353 -0.02906 3.09989 A25 3.14155 0.00000 0.00000 0.00000 0.00001 3.14156 D1 0.00006 -0.00001 -0.00011 -0.00047 -0.00059 -0.00053 D2 3.14143 -0.00001 -0.00010 -0.00040 -0.00050 3.14093 D3 3.13833 0.00007 0.00051 0.00368 0.00420 -3.14065 D4 -0.00348 0.00008 0.00052 0.00375 0.00429 0.00081 D5 -0.00008 0.00001 0.00009 0.00034 0.00043 0.00035 D6 3.14121 0.00002 0.00016 0.00087 0.00103 -3.14094 D7 -3.13839 -0.00008 -0.00055 -0.00377 -0.00430 3.14050 D8 0.00291 -0.00007 -0.00048 -0.00324 -0.00371 -0.00080 D9 0.00006 0.00000 0.00002 0.00006 0.00009 0.00015 D10 3.14142 0.00001 0.00008 0.00044 0.00052 -3.14124 D11 -3.14131 -0.00000 0.00001 -0.00001 0.00000 -3.14130 D12 0.00005 0.00001 0.00006 0.00037 0.00044 0.00048 D13 -0.00017 0.00001 0.00009 0.00048 0.00058 0.00040 D14 3.14108 0.00002 0.00011 0.00077 0.00089 -3.14122 D15 -3.14153 0.00000 0.00004 0.00010 0.00014 -3.14138 D16 -0.00028 0.00001 0.00006 0.00039 0.00045 0.00018 D17 3.14155 -0.00000 -0.00003 -0.00017 -0.00020 3.14135 D18 -0.00028 0.00000 0.00003 0.00022 0.00025 -0.00003 D19 0.00015 -0.00001 -0.00012 -0.00062 -0.00073 -0.00058 D20 3.14114 0.00000 0.00002 0.00029 0.00032 3.14146 D21 -3.14110 -0.00002 -0.00014 -0.00090 -0.00104 3.14104 D22 -0.00011 -0.00000 -0.00000 0.00001 0.00001 -0.00010 D23 -0.00003 0.00000 0.00003 0.00020 0.00022 0.00020 D24 -3.14132 -0.00001 -0.00004 -0.00032 -0.00036 3.14150 D25 -3.14103 -0.00002 -0.00012 -0.00070 -0.00081 3.14135 D26 0.00086 -0.00002 -0.00018 -0.00122 -0.00139 -0.00053 D27 -3.14132 -0.00001 -0.00006 -0.00062 -0.00068 3.14119 D28 0.00026 -0.00001 -0.00006 -0.00058 -0.00064 -0.00038 D29 -0.00002 0.00000 0.00001 -0.00009 -0.00008 -0.00011 D30 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00000 -3.14158 D32 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.015461 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 0.217012 0.001800 NO RMS Displacement 0.046512 0.001200 NO Predicted change in Energy=-2.236745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067313 1.377557 0.011685 2 6 0 1.146948 2.088245 0.002953 3 6 0 2.389351 1.403861 -0.013735 4 6 0 2.383191 -0.014194 -0.021650 5 6 0 1.171480 -0.727780 -0.013633 6 6 0 -0.057500 -0.034265 0.003178 7 6 0 -1.315898 -0.827898 0.011064 8 8 0 -1.387891 -2.072197 0.003971 9 8 0 -2.445550 -0.035082 0.027586 10 80 0 4.277801 2.504084 -0.026690 11 8 0 6.040564 3.632052 -0.038168 12 1 0 -1.017478 1.902302 0.023577 13 1 0 1.109952 3.175533 0.009183 14 1 0 3.315122 -0.575853 -0.034092 15 1 0 1.160619 -1.814598 -0.019761 16 1 0 -3.253465 -0.594084 0.032348 17 1 0 6.877365 3.116218 -0.049515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406977 0.000000 3 C 2.456936 1.418529 0.000000 4 C 2.818342 2.439088 1.418090 0.000000 5 C 2.442886 2.816180 2.455015 1.406241 0.000000 6 C 1.411882 2.440439 2.838234 2.440899 1.411253 7 C 2.534362 3.817009 4.325532 3.787670 2.489514 8 O 3.693885 4.871826 5.133308 4.296172 2.891046 9 O 2.766191 4.173148 5.044654 4.829037 3.682993 10 Hg 4.488937 3.158488 2.185613 3.151396 4.482672 11 O 6.510868 5.131521 4.277475 5.164471 6.535802 12 H 1.085501 2.172497 3.443301 3.903787 3.422025 13 H 2.149111 1.087936 2.185454 3.434596 3.903865 14 H 3.906248 3.435079 2.185574 1.088169 2.149117 15 H 3.420330 3.902933 3.445039 2.176267 1.086890 16 H 3.746913 5.153579 5.986257 5.666664 4.427203 17 H 7.159276 5.822127 4.803719 5.477029 6.880024 6 7 8 9 10 6 C 0.000000 7 C 1.487777 0.000000 8 O 2.433744 1.246401 0.000000 9 O 2.388175 1.380197 2.295438 0.000000 10 Hg 5.023838 6.510991 7.283087 7.187055 0.000000 11 O 7.115474 8.602971 9.366012 9.244800 2.092791 12 H 2.161543 2.746489 3.991770 2.406836 5.329602 13 H 3.415521 4.681048 5.811878 4.790614 3.238426 14 H 3.416033 4.638094 4.935466 5.786327 3.226890 15 H 2.157296 2.666020 2.561606 4.021614 5.326151 16 H 3.244756 1.951740 2.380334 0.982462 8.143838 17 H 7.617130 9.093364 9.758943 9.841411 2.670760 11 12 13 14 15 11 O 0.000000 12 H 7.267174 0.000000 13 H 4.951928 2.479372 0.000000 14 H 5.013433 4.991593 4.351729 0.000000 15 H 7.313015 4.308286 4.990472 2.485272 0.000000 16 H 10.210003 3.351365 5.766277 6.568948 4.580012 17 H 0.983081 7.987959 5.768017 5.130419 7.549504 16 17 16 H 0.000000 17 H 10.789196 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444631 -1.188534 0.000378 2 6 0 1.037716 -1.201649 -0.000074 3 6 0 0.299753 0.009811 0.000015 4 6 0 1.009893 1.237280 0.000379 5 6 0 2.416031 1.254184 0.000158 6 6 0 3.137810 0.041472 0.000278 7 6 0 4.624245 0.104631 -0.000081 8 8 0 5.305149 1.148606 -0.000593 9 8 0 5.210478 -1.144879 0.000184 10 80 0 -1.885802 -0.006204 -0.000034 11 8 0 -3.976078 -0.108771 -0.000057 12 1 0 3.008339 -2.116190 -0.000567 13 1 0 0.529419 -2.163542 -0.000619 14 1 0 0.480351 2.187910 0.000805 15 1 0 2.965620 2.191884 0.000313 16 1 0 6.189386 -1.061397 -0.000056 17 1 0 -4.445845 0.754807 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7573628 0.2060521 0.1953397 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.3850827369 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2204 LenP2D= 10726. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.700753999 A.U. after 12 cycles Convg = 0.7945D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2204 LenP2D= 10726. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018367 -0.000590005 -0.000121603 2 6 0.000749839 -0.000035717 0.000004150 3 6 -0.002206052 0.000162410 0.000048086 4 6 0.000616425 0.000014057 -0.000018282 5 6 0.000294869 0.000404675 0.000059481 6 6 -0.000628371 -0.000859316 -0.000008677 7 6 0.008486007 -0.002796356 -0.000098550 8 8 -0.000682548 0.001969339 0.000021300 9 8 -0.005616418 0.002464670 0.000073075 10 80 0.000190678 -0.001745358 -0.000013555 11 8 0.000305312 -0.000542565 -0.000006130 12 1 0.000303995 0.000082873 0.000051952 13 1 0.000182146 -0.000250750 0.000005114 14 1 -0.000249759 0.000364085 -0.000009674 15 1 0.000139459 0.000159938 -0.000011736 16 1 -0.001457225 -0.000149435 0.000013067 17 1 -0.000446725 0.001347456 0.000011983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008486007 RMS 0.001641799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007153297 RMS 0.001158785 Search for a local minimum. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.26D+00 RLast= 1.73D-01 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00230 0.01067 0.01483 0.01804 0.01923 Eigenvalues --- 0.02168 0.02239 0.02261 0.02303 0.02315 Eigenvalues --- 0.02334 0.02336 0.02392 0.13418 0.15462 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16269 Eigenvalues --- 0.21242 0.22117 0.22990 0.24017 0.24418 Eigenvalues --- 0.24536 0.25000 0.25000 0.25214 0.28044 Eigenvalues --- 0.35062 0.35987 0.35993 0.35999 0.36063 Eigenvalues --- 0.43155 0.43616 0.46905 0.47667 0.48638 Eigenvalues --- 0.49027 0.53505 0.54201 0.56388 0.99984 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67342290D-04. Quartic linear search produced a step of 0.03457. Iteration 1 RMS(Cart)= 0.01377385 RMS(Int)= 0.00012413 Iteration 2 RMS(Cart)= 0.00017180 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65880 -0.00055 0.00040 -0.00052 -0.00012 2.65868 R2 2.66807 -0.00063 0.00020 -0.00094 -0.00074 2.66733 R3 2.05130 -0.00023 0.00008 -0.00049 -0.00042 2.05088 R4 2.68063 -0.00139 0.00063 -0.00226 -0.00163 2.67900 R5 2.05590 -0.00026 0.00016 -0.00056 -0.00040 2.05550 R6 2.67980 -0.00100 0.00053 -0.00134 -0.00081 2.67899 R7 4.13021 -0.00043 0.00248 -0.00120 0.00129 4.13150 R8 2.65741 -0.00054 0.00041 -0.00044 -0.00003 2.65738 R9 2.05634 -0.00040 0.00018 -0.00098 -0.00080 2.05554 R10 2.66688 0.00017 0.00034 0.00076 0.00111 2.66799 R11 2.05392 -0.00016 0.00017 -0.00033 -0.00016 2.05376 R12 2.81149 -0.00142 0.00014 -0.00388 -0.00373 2.80776 R13 2.35536 -0.00194 0.00048 -0.00133 -0.00085 2.35451 R14 2.60819 0.00715 0.00115 0.01346 0.01461 2.62280 R15 1.85658 0.00128 0.00059 0.00253 0.00312 1.85970 R16 3.95480 0.00031 0.00258 0.00504 0.00762 3.96242 R17 1.85775 -0.00106 0.00030 -0.00167 -0.00136 1.85639 A1 2.09331 -0.00015 -0.00010 -0.00048 -0.00058 2.09273 A2 2.10751 -0.00016 0.00018 -0.00110 -0.00092 2.10660 A3 2.08236 0.00031 -0.00008 0.00158 0.00150 2.08386 A4 2.10860 -0.00014 0.00020 -0.00080 -0.00060 2.10800 A5 2.06625 0.00026 -0.00046 0.00143 0.00097 2.06722 A6 2.10834 -0.00012 0.00025 -0.00063 -0.00037 2.10796 A7 2.06998 0.00086 -0.00024 0.00285 0.00261 2.07259 A8 2.11059 -0.00074 0.00020 -0.00268 -0.00247 2.10812 A9 2.10261 -0.00012 0.00004 -0.00018 -0.00014 2.10248 A10 2.10731 -0.00055 -0.00002 -0.00225 -0.00227 2.10504 A11 2.10887 0.00010 0.00031 0.00024 0.00055 2.10942 A12 2.06701 0.00045 -0.00029 0.00201 0.00171 2.06872 A13 2.09564 -0.00001 0.00011 0.00036 0.00046 2.09610 A14 2.11296 -0.00012 0.00019 -0.00075 -0.00056 2.11239 A15 2.07459 0.00013 -0.00030 0.00040 0.00010 2.07469 A16 2.09154 -0.00001 0.00004 0.00032 0.00037 2.09190 A17 2.12645 -0.00016 0.00053 -0.00064 -0.00011 2.12635 A18 2.06520 0.00018 -0.00057 0.00031 -0.00026 2.06494 A19 2.19120 -0.00014 0.00149 0.00029 0.00178 2.19298 A20 1.96701 0.00218 -0.00126 0.00726 0.00600 1.97302 A21 2.12498 -0.00205 -0.00024 -0.00755 -0.00779 2.11719 A22 1.92440 0.00135 -0.00283 0.00705 0.00422 1.92862 A23 2.01997 0.00166 0.00232 0.01228 0.01459 2.03457 A24 3.09989 -0.00441 -0.00100 -0.01808 -0.01909 3.08080 A25 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00053 0.00002 -0.00002 0.00071 0.00069 0.00016 D2 3.14093 0.00002 -0.00002 0.00082 0.00080 -3.14146 D3 -3.14065 -0.00002 0.00015 -0.00102 -0.00087 -3.14152 D4 0.00081 -0.00002 0.00015 -0.00091 -0.00076 0.00004 D5 0.00035 -0.00001 0.00001 -0.00048 -0.00047 -0.00011 D6 -3.14094 -0.00002 0.00004 -0.00081 -0.00078 3.14147 D7 3.14050 0.00003 -0.00015 0.00122 0.00107 3.14157 D8 -0.00080 0.00002 -0.00013 0.00089 0.00076 -0.00003 D9 0.00015 -0.00000 0.00000 -0.00021 -0.00021 -0.00006 D10 -3.14124 -0.00001 0.00002 -0.00037 -0.00036 3.14159 D11 -3.14130 -0.00001 0.00000 -0.00032 -0.00032 3.14156 D12 0.00048 -0.00001 0.00002 -0.00048 -0.00046 0.00002 D13 0.00040 -0.00001 0.00002 -0.00052 -0.00050 -0.00010 D14 -3.14122 -0.00001 0.00003 -0.00034 -0.00031 -3.14153 D15 -3.14138 -0.00001 0.00000 -0.00036 -0.00036 3.14145 D16 0.00018 -0.00000 0.00002 -0.00018 -0.00016 0.00001 D17 3.14135 0.00000 -0.00001 0.00012 0.00011 3.14146 D18 -0.00003 -0.00000 0.00001 -0.00005 -0.00004 -0.00007 D19 -0.00058 0.00002 -0.00003 0.00075 0.00073 0.00015 D20 3.14146 0.00000 0.00001 0.00014 0.00015 -3.14157 D21 3.14104 0.00001 -0.00004 0.00057 0.00054 3.14158 D22 -0.00010 -0.00000 0.00000 -0.00004 -0.00004 -0.00014 D23 0.00020 -0.00001 0.00001 -0.00024 -0.00024 -0.00004 D24 3.14150 0.00000 -0.00001 0.00007 0.00006 3.14156 D25 3.14135 0.00001 -0.00003 0.00035 0.00033 -3.14151 D26 -0.00053 0.00001 -0.00005 0.00067 0.00062 0.00009 D27 3.14119 0.00000 -0.00002 0.00028 0.00026 3.14145 D28 -0.00038 0.00000 -0.00002 0.00027 0.00025 -0.00013 D29 -0.00011 -0.00000 -0.00000 -0.00004 -0.00004 -0.00015 D30 3.14151 -0.00000 -0.00000 -0.00006 -0.00006 3.14145 D31 -3.14158 -0.00000 -0.00000 -0.00003 -0.00003 3.14158 D32 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.007153 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.080079 0.001800 NO RMS Displacement 0.013829 0.001200 NO Predicted change in Energy=-1.365957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062479 1.375895 0.010951 2 6 0 1.154676 2.081492 0.002693 3 6 0 2.393056 1.391629 -0.013904 4 6 0 2.383859 -0.025981 -0.021991 5 6 0 1.169033 -0.734212 -0.013585 6 6 0 -0.057714 -0.035563 0.002886 7 6 0 -1.317348 -0.823508 0.011262 8 8 0 -1.396108 -2.066953 0.004863 9 8 0 -2.455175 -0.028886 0.027548 10 80 0 4.284602 2.487882 -0.026753 11 8 0 6.031522 3.647541 -0.037735 12 1 0 -1.009768 1.905344 0.023591 13 1 0 1.123266 3.168743 0.009315 14 1 0 3.313909 -0.589931 -0.034661 15 1 0 1.153997 -1.820894 -0.019682 16 1 0 -3.265506 -0.587292 0.032624 17 1 0 6.883479 3.158594 -0.049124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406912 0.000000 3 C 2.455711 1.417664 0.000000 4 C 2.819735 2.439865 1.417663 0.000000 5 C 2.443312 2.815788 2.453046 1.406223 0.000000 6 C 1.411488 2.439633 2.836094 2.441718 1.411839 7 C 2.532206 3.814446 4.321408 3.786302 2.488108 8 O 3.692127 4.869918 5.130293 4.295862 2.890758 9 O 2.774650 4.181548 5.052220 4.839289 3.692433 10 Hg 4.487209 3.156335 2.186293 3.151563 4.482056 11 O 6.503813 5.122281 4.281137 5.176916 6.545544 12 H 1.085281 2.171701 3.441588 3.904971 3.422837 13 H 2.149488 1.087725 2.184272 3.434580 3.903291 14 H 3.907243 3.435139 2.185173 1.087747 2.149827 15 H 3.420557 3.902450 3.443197 2.175840 1.086803 16 H 3.756854 5.163460 5.994799 5.677445 4.437213 17 H 7.171328 5.829409 4.825692 5.512607 6.914484 6 7 8 9 10 6 C 0.000000 7 C 1.485802 0.000000 8 O 2.432663 1.245953 0.000000 9 O 2.397598 1.387927 2.296923 0.000000 10 Hg 5.022385 6.507579 7.281344 7.194558 0.000000 11 O 7.116579 8.602242 9.371602 9.249022 2.096821 12 H 2.161933 2.746159 3.991084 2.414635 5.326560 13 H 3.415015 4.679174 5.810316 4.799001 3.234025 14 H 3.417101 4.637371 4.936336 5.796635 3.227264 15 H 2.157814 2.665198 2.562065 4.029844 5.326001 16 H 3.255030 1.962543 2.384286 0.984113 8.152567 17 H 7.641040 9.116706 9.790853 9.867946 2.684123 11 12 13 14 15 11 O 0.000000 12 H 7.253880 0.000000 13 H 4.931779 2.479156 0.000000 14 H 5.034043 4.992392 4.350688 0.000000 15 H 7.327643 4.309130 4.989816 2.486105 0.000000 16 H 10.216334 3.361795 5.776648 6.579760 4.588738 17 H 0.982359 7.992451 5.760519 5.176241 7.590990 16 17 16 H 0.000000 17 H 10.818513 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442033 -1.188016 -0.000160 2 6 0 1.035158 -1.198318 -0.000089 3 6 0 0.300791 0.014314 -0.000097 4 6 0 1.010697 1.241425 -0.000106 5 6 0 2.416853 1.255166 0.000010 6 6 0 3.136763 0.040662 -0.000041 7 6 0 4.621319 0.101472 0.000048 8 8 0 5.305427 1.142815 0.000014 9 8 0 5.216454 -1.152384 0.000165 10 80 0 -1.885446 -0.001437 0.000000 11 8 0 -3.977422 -0.143898 0.000126 12 1 0 3.002919 -2.117124 -0.000220 13 1 0 0.524108 -2.158512 -0.000055 14 1 0 0.481872 2.191971 -0.000053 15 1 0 2.967977 2.191864 0.000023 16 1 0 6.196986 -1.068507 0.000206 17 1 0 -4.475534 0.702810 0.000233 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7524539 0.2059886 0.1952694 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.1192962240 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.700944273 A.U. after 11 cycles Convg = 0.5179D-08 -V/T = 2.0312 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10724. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163535 -0.000293295 0.000008090 2 6 0.000479812 0.000038257 -0.000012490 3 6 -0.000921158 0.000187004 0.000011791 4 6 -0.000244813 0.000084918 0.000017218 5 6 0.000204116 0.000270671 -0.000014586 6 6 -0.000496226 -0.000305456 0.000002477 7 6 0.002178730 -0.002334195 -0.000040115 8 8 0.000068866 0.001618770 0.000010396 9 8 -0.001958689 0.001206501 0.000026909 10 80 0.001330002 -0.000542362 -0.000017301 11 8 -0.001133050 -0.000792715 0.000007304 12 1 0.000063617 -0.000014731 0.000000239 13 1 0.000077498 -0.000143317 -0.000003723 14 1 -0.000122459 0.000183901 -0.000001891 15 1 0.000065655 0.000093359 0.000004012 16 1 0.000616119 0.000051990 -0.000006012 17 1 -0.000371554 0.000690700 0.000007682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334195 RMS 0.000699177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003414463 RMS 0.000585378 Search for a local minimum. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.39D+00 RLast= 3.22D-02 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00230 0.01067 0.01480 0.01804 0.01921 Eigenvalues --- 0.02168 0.02239 0.02261 0.02303 0.02315 Eigenvalues --- 0.02334 0.02336 0.02392 0.09266 0.15127 Eigenvalues --- 0.15988 0.16000 0.16000 0.16008 0.16675 Eigenvalues --- 0.18568 0.22042 0.22991 0.24019 0.24371 Eigenvalues --- 0.24823 0.24992 0.25000 0.26253 0.28964 Eigenvalues --- 0.34589 0.35984 0.35989 0.35996 0.36019 Eigenvalues --- 0.43133 0.43639 0.46993 0.47963 0.48585 Eigenvalues --- 0.50041 0.52657 0.54074 0.57325 0.98435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.21541014D-05. Quartic linear search produced a step of 0.46979. Iteration 1 RMS(Cart)= 0.01893541 RMS(Int)= 0.00020280 Iteration 2 RMS(Cart)= 0.00027687 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65868 -0.00041 -0.00006 -0.00047 -0.00052 2.65815 R2 2.66733 -0.00039 -0.00035 -0.00064 -0.00099 2.66633 R3 2.05088 -0.00006 -0.00020 -0.00003 -0.00022 2.05066 R4 2.67900 -0.00087 -0.00077 -0.00149 -0.00226 2.67674 R5 2.05550 -0.00015 -0.00019 -0.00030 -0.00049 2.05501 R6 2.67899 -0.00055 -0.00038 -0.00064 -0.00102 2.67798 R7 4.13150 -0.00048 0.00060 -0.00216 -0.00156 4.12994 R8 2.65738 -0.00053 -0.00002 -0.00081 -0.00083 2.65655 R9 2.05554 -0.00020 -0.00037 -0.00046 -0.00083 2.05471 R10 2.66799 -0.00020 0.00052 -0.00033 0.00019 2.66817 R11 2.05376 -0.00009 -0.00008 -0.00017 -0.00025 2.05352 R12 2.80776 -0.00106 -0.00175 -0.00351 -0.00527 2.80249 R13 2.35451 -0.00163 -0.00040 -0.00152 -0.00192 2.35259 R14 2.62280 0.00186 0.00686 0.00353 0.01039 2.63319 R15 1.85970 -0.00055 0.00147 -0.00155 -0.00008 1.85962 R16 3.96242 -0.00132 0.00358 -0.00551 -0.00193 3.96049 R17 1.85639 -0.00064 -0.00064 -0.00109 -0.00173 1.85466 A1 2.09273 -0.00004 -0.00027 0.00004 -0.00023 2.09250 A2 2.10660 -0.00002 -0.00043 0.00016 -0.00027 2.10633 A3 2.08386 0.00005 0.00070 -0.00020 0.00050 2.08436 A4 2.10800 -0.00016 -0.00028 -0.00090 -0.00118 2.10682 A5 2.06722 0.00017 0.00046 0.00078 0.00123 2.06845 A6 2.10796 -0.00001 -0.00017 0.00012 -0.00006 2.10791 A7 2.07259 0.00039 0.00123 0.00117 0.00240 2.07499 A8 2.10812 -0.00074 -0.00116 -0.00350 -0.00467 2.10345 A9 2.10248 0.00035 -0.00007 0.00233 0.00227 2.10474 A10 2.10504 -0.00012 -0.00106 -0.00019 -0.00125 2.10379 A11 2.10942 -0.00002 0.00026 -0.00017 0.00009 2.10952 A12 2.06872 0.00014 0.00080 0.00035 0.00116 2.06988 A13 2.09610 -0.00014 0.00022 -0.00077 -0.00055 2.09555 A14 2.11239 0.00002 -0.00027 0.00032 0.00006 2.11245 A15 2.07469 0.00012 0.00005 0.00044 0.00049 2.07518 A16 2.09190 0.00007 0.00017 0.00063 0.00081 2.09271 A17 2.12635 -0.00032 -0.00005 -0.00151 -0.00156 2.12479 A18 2.06494 0.00024 -0.00012 0.00088 0.00076 2.06569 A19 2.19298 0.00016 0.00084 0.00207 0.00290 2.19588 A20 1.97302 -0.00021 0.00282 -0.00431 -0.00149 1.97152 A21 2.11719 0.00004 -0.00366 0.00225 -0.00141 2.11578 A22 1.92862 -0.00052 0.00198 -0.00841 -0.00643 1.92219 A23 2.03457 0.00073 0.00686 0.00593 0.01279 2.04736 A24 3.08080 -0.00341 -0.00897 -0.01687 -0.02584 3.05496 A25 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00016 -0.00000 0.00033 -0.00092 -0.00059 -0.00043 D2 -3.14146 -0.00000 0.00037 -0.00091 -0.00054 3.14119 D3 -3.14152 -0.00000 -0.00041 0.00080 0.00039 -3.14113 D4 0.00004 -0.00000 -0.00036 0.00080 0.00044 0.00049 D5 -0.00011 0.00000 -0.00022 0.00060 0.00038 0.00027 D6 3.14147 0.00000 -0.00036 0.00095 0.00058 -3.14114 D7 3.14157 -0.00000 0.00050 -0.00109 -0.00059 3.14098 D8 -0.00003 0.00000 0.00036 -0.00075 -0.00039 -0.00042 D9 -0.00006 0.00000 -0.00010 0.00031 0.00021 0.00015 D10 3.14159 0.00000 -0.00017 0.00041 0.00025 -3.14135 D11 3.14156 0.00000 -0.00015 0.00031 0.00016 -3.14146 D12 0.00002 -0.00000 -0.00022 0.00041 0.00019 0.00021 D13 -0.00010 0.00000 -0.00024 0.00061 0.00038 0.00028 D14 -3.14153 -0.00000 -0.00014 0.00016 0.00002 -3.14151 D15 3.14145 0.00000 -0.00017 0.00051 0.00034 -3.14140 D16 0.00001 -0.00000 -0.00008 0.00006 -0.00002 -0.00000 D17 3.14146 0.00000 0.00005 -0.00027 -0.00022 3.14124 D18 -0.00007 -0.00000 -0.00002 -0.00016 -0.00018 -0.00025 D19 0.00015 -0.00000 0.00034 -0.00092 -0.00058 -0.00044 D20 -3.14157 -0.00000 0.00007 -0.00016 -0.00009 3.14153 D21 3.14158 0.00000 0.00025 -0.00049 -0.00023 3.14135 D22 -0.00014 0.00000 -0.00002 0.00028 0.00026 0.00013 D23 -0.00004 0.00000 -0.00011 0.00031 0.00020 0.00016 D24 3.14156 0.00000 0.00003 -0.00002 0.00001 3.14157 D25 -3.14151 -0.00000 0.00015 -0.00044 -0.00028 3.14139 D26 0.00009 -0.00000 0.00029 -0.00077 -0.00048 -0.00038 D27 3.14145 0.00000 0.00012 -0.00019 -0.00006 3.14139 D28 -0.00013 0.00000 0.00012 -0.00027 -0.00016 -0.00029 D29 -0.00015 0.00000 -0.00002 0.00015 0.00013 -0.00002 D30 3.14145 0.00000 -0.00003 0.00006 0.00004 3.14149 D31 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14155 D32 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.003414 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.100228 0.001800 NO RMS Displacement 0.018953 0.001200 NO Predicted change in Energy=-7.953084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054912 1.371743 0.011314 2 6 0 1.165532 2.071072 0.002581 3 6 0 2.398566 1.374122 -0.013986 4 6 0 2.383979 -0.042906 -0.021843 5 6 0 1.165963 -0.744762 -0.013672 6 6 0 -0.056928 -0.039195 0.003028 7 6 0 -1.319182 -0.817642 0.011160 8 8 0 -1.409391 -2.059290 0.004555 9 8 0 -2.455211 -0.010922 0.027722 10 80 0 4.291081 2.467047 -0.027033 11 8 0 6.008472 3.668226 -0.037640 12 1 0 -0.999282 1.906152 0.023572 13 1 0 1.140936 3.158241 0.008855 14 1 0 3.311447 -0.610252 -0.034470 15 1 0 1.145368 -1.831224 -0.019665 16 1 0 -3.266306 -0.568143 0.032637 17 1 0 6.877167 3.211632 -0.048815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406635 0.000000 3 C 2.453610 1.416470 0.000000 4 C 2.819667 2.440105 1.417125 0.000000 5 C 2.443512 2.815881 2.451322 1.405785 0.000000 6 C 1.410964 2.438778 2.833233 2.441037 1.411937 7 C 2.528198 3.810321 4.315798 3.783478 2.486337 8 O 3.688719 4.867250 5.127300 4.296063 2.891499 9 O 2.770102 4.176734 5.047696 4.839549 3.695014 10 Hg 4.482055 3.150672 2.185468 3.152290 4.481324 11 O 6.483892 5.099665 4.277253 5.187457 6.551712 12 H 1.085163 2.171189 3.439454 3.904785 3.423013 13 H 2.149799 1.087466 2.182943 3.434159 3.903149 14 H 3.906760 3.434505 2.184379 1.087308 2.149797 15 H 3.420618 3.902411 3.441624 2.175371 1.086673 16 H 3.751888 5.158250 5.988768 5.674906 4.436028 17 H 7.172344 5.824628 4.841024 5.548106 6.947815 6 7 8 9 10 6 C 0.000000 7 C 1.483014 0.000000 8 O 2.431037 1.244938 0.000000 9 O 2.398576 1.393425 2.300019 0.000000 10 Hg 5.018699 6.501207 7.279019 7.187196 0.000000 11 O 7.108847 8.591851 9.371815 9.228994 2.095799 12 H 2.161673 2.742544 3.986638 2.407264 5.320255 13 H 3.414456 4.675450 5.807480 4.793352 3.225284 14 H 3.416646 4.635496 4.938376 5.798052 3.229475 15 H 2.158101 2.665015 2.565034 4.034837 5.326415 16 H 3.252809 1.963161 2.381688 0.984070 8.144326 17 H 7.658475 9.133388 9.821024 9.873397 2.691230 11 12 13 14 15 11 O 0.000000 12 H 7.226152 0.000000 13 H 4.894401 2.479612 0.000000 14 H 5.057601 4.991798 4.349085 0.000000 15 H 7.341257 4.309220 4.989549 2.486542 0.000000 16 H 10.196728 3.355833 5.771506 6.578230 4.589224 17 H 0.981445 7.984232 5.736769 5.226983 7.634445 16 17 16 H 0.000000 17 H 10.825126 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437056 -1.185414 0.000240 2 6 0 1.030436 -1.191876 -0.000082 3 6 0 0.301423 0.022590 0.000030 4 6 0 1.012904 1.248167 0.000284 5 6 0 2.418655 1.258029 0.000083 6 6 0 3.134595 0.041068 0.000157 7 6 0 4.616601 0.095745 -0.000089 8 8 0 5.307382 1.131453 -0.000380 9 8 0 5.207092 -1.166378 0.000146 10 80 0 -1.883976 0.005178 -0.000022 11 8 0 -3.970405 -0.192784 -0.000058 12 1 0 2.995091 -2.116099 -0.000280 13 1 0 0.515708 -2.149810 -0.000396 14 1 0 0.485813 2.199172 0.000454 15 1 0 2.972347 2.193061 0.000212 16 1 0 6.187508 -1.081647 0.000010 17 1 0 -4.500979 0.632882 0.000317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7433429 0.2063282 0.1955498 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.3087487038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10728. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701042705 A.U. after 11 cycles Convg = 0.4994D-08 -V/T = 2.0312 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10728. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167971 0.000185127 -0.000076032 2 6 0.000028492 0.000145580 0.000020300 3 6 0.000443078 -0.000014669 0.000006110 4 6 -0.000540795 0.000029756 -0.000016740 5 6 0.000127418 0.000182654 0.000045866 6 6 0.000289051 0.000015066 -0.000011771 7 6 -0.001082822 -0.000445869 0.000025663 8 8 -0.000020469 0.000810994 0.000001385 9 8 0.000443209 -0.000914135 -0.000013877 10 80 0.001166004 0.000292567 -0.000009899 11 8 -0.001357045 -0.000639267 0.000009566 12 1 -0.000002086 -0.000074192 0.000030047 13 1 -0.000039899 0.000008282 0.000003558 14 1 0.000068967 0.000019414 -0.000002111 15 1 0.000018311 -0.000000315 -0.000010926 16 1 0.000269767 0.000200978 -0.000001995 17 1 0.000020849 0.000198030 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357045 RMS 0.000387069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001638460 RMS 0.000317243 Search for a local minimum. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.24D+00 RLast= 3.30D-02 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00230 0.01067 0.01478 0.01803 0.01917 Eigenvalues --- 0.02168 0.02239 0.02261 0.02303 0.02315 Eigenvalues --- 0.02334 0.02336 0.02392 0.07503 0.14677 Eigenvalues --- 0.15973 0.16000 0.16005 0.16025 0.16811 Eigenvalues --- 0.17578 0.22021 0.22973 0.23655 0.24285 Eigenvalues --- 0.24305 0.24999 0.25148 0.26074 0.29444 Eigenvalues --- 0.35838 0.35986 0.35994 0.36021 0.36154 Eigenvalues --- 0.43131 0.43704 0.46961 0.47428 0.48658 Eigenvalues --- 0.49297 0.53888 0.54324 0.65328 0.96636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32028240D-05. Quartic linear search produced a step of 0.26848. Iteration 1 RMS(Cart)= 0.00977327 RMS(Int)= 0.00005124 Iteration 2 RMS(Cart)= 0.00006999 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65815 -0.00002 -0.00014 0.00014 0.00000 2.65816 R2 2.66633 0.00013 -0.00027 0.00046 0.00019 2.66652 R3 2.05066 -0.00003 -0.00006 -0.00011 -0.00017 2.05049 R4 2.67674 0.00005 -0.00061 0.00032 -0.00028 2.67646 R5 2.05501 0.00001 -0.00013 0.00007 -0.00006 2.05495 R6 2.67798 -0.00009 -0.00027 -0.00007 -0.00034 2.67764 R7 4.12994 -0.00023 -0.00042 -0.00126 -0.00168 4.12826 R8 2.65655 -0.00015 -0.00022 -0.00017 -0.00039 2.65616 R9 2.05471 0.00005 -0.00022 0.00019 -0.00003 2.05468 R10 2.66817 -0.00007 0.00005 -0.00007 -0.00002 2.66816 R11 2.05352 0.00000 -0.00007 0.00002 -0.00005 2.05347 R12 2.80249 0.00051 -0.00141 0.00207 0.00065 2.80314 R13 2.35259 -0.00082 -0.00052 -0.00078 -0.00130 2.35129 R14 2.63319 -0.00096 0.00279 -0.00164 0.00115 2.63434 R15 1.85962 -0.00034 -0.00002 -0.00042 -0.00044 1.85918 R16 3.96049 -0.00136 -0.00052 -0.00525 -0.00577 3.95472 R17 1.85466 -0.00005 -0.00046 -0.00001 -0.00048 1.85418 A1 2.09250 0.00007 -0.00006 0.00043 0.00037 2.09287 A2 2.10633 0.00002 -0.00007 0.00014 0.00006 2.10639 A3 2.08436 -0.00009 0.00013 -0.00057 -0.00043 2.08393 A4 2.10682 -0.00000 -0.00032 0.00015 -0.00017 2.10666 A5 2.06845 -0.00003 0.00033 -0.00031 0.00003 2.06848 A6 2.10791 0.00003 -0.00002 0.00016 0.00014 2.10805 A7 2.07499 -0.00011 0.00064 -0.00069 -0.00005 2.07494 A8 2.10345 -0.00049 -0.00125 -0.00188 -0.00313 2.10032 A9 2.10474 0.00060 0.00061 0.00257 0.00318 2.10792 A10 2.10379 0.00012 -0.00034 0.00054 0.00021 2.10400 A11 2.10952 -0.00010 0.00003 -0.00052 -0.00049 2.10902 A12 2.06988 -0.00002 0.00031 -0.00002 0.00029 2.07017 A13 2.09555 0.00007 -0.00015 0.00037 0.00022 2.09578 A14 2.11245 -0.00004 0.00002 -0.00018 -0.00017 2.11228 A15 2.07518 -0.00003 0.00013 -0.00019 -0.00005 2.07513 A16 2.09271 -0.00014 0.00022 -0.00080 -0.00058 2.09213 A17 2.12479 0.00012 -0.00042 0.00076 0.00034 2.12512 A18 2.06569 0.00003 0.00020 0.00004 0.00024 2.06594 A19 2.19588 0.00005 0.00078 -0.00001 0.00077 2.19665 A20 1.97152 0.00012 -0.00040 0.00130 0.00090 1.97242 A21 2.11578 -0.00017 -0.00038 -0.00129 -0.00167 2.11411 A22 1.92219 0.00007 -0.00173 0.00225 0.00052 1.92272 A23 2.04736 0.00030 0.00343 0.00170 0.00513 2.05249 A24 3.05496 -0.00164 -0.00694 -0.00596 -0.01290 3.04206 A25 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 D1 -0.00043 0.00001 -0.00016 0.00107 0.00091 0.00049 D2 3.14119 0.00001 -0.00014 0.00095 0.00081 -3.14119 D3 -3.14113 -0.00001 0.00011 -0.00090 -0.00079 3.14127 D4 0.00049 -0.00001 0.00012 -0.00102 -0.00090 -0.00041 D5 0.00027 -0.00001 0.00010 -0.00069 -0.00058 -0.00031 D6 -3.14114 -0.00001 0.00016 -0.00107 -0.00092 3.14113 D7 3.14098 0.00002 -0.00016 0.00126 0.00110 -3.14110 D8 -0.00042 0.00001 -0.00010 0.00087 0.00076 0.00034 D9 0.00015 -0.00000 0.00006 -0.00039 -0.00034 -0.00018 D10 -3.14135 -0.00001 0.00007 -0.00048 -0.00041 3.14142 D11 -3.14146 -0.00000 0.00004 -0.00027 -0.00023 3.14149 D12 0.00021 -0.00000 0.00005 -0.00036 -0.00031 -0.00009 D13 0.00028 -0.00001 0.00010 -0.00067 -0.00057 -0.00029 D14 -3.14151 -0.00000 0.00001 -0.00008 -0.00008 -3.14159 D15 -3.14140 -0.00001 0.00009 -0.00058 -0.00049 3.14129 D16 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 D17 3.14124 0.00000 -0.00006 0.00106 0.00100 -3.14095 D18 -0.00025 -0.00000 -0.00005 0.00096 0.00091 0.00066 D19 -0.00044 0.00001 -0.00016 0.00106 0.00090 0.00046 D20 3.14153 0.00000 -0.00002 0.00016 0.00013 -3.14153 D21 3.14135 0.00001 -0.00006 0.00048 0.00042 -3.14142 D22 0.00013 -0.00000 0.00007 -0.00042 -0.00035 -0.00022 D23 0.00016 -0.00000 0.00005 -0.00037 -0.00032 -0.00016 D24 3.14157 -0.00000 0.00000 0.00000 0.00001 3.14158 D25 3.14139 0.00001 -0.00008 0.00051 0.00043 -3.14136 D26 -0.00038 0.00001 -0.00013 0.00088 0.00076 0.00037 D27 3.14139 -0.00000 -0.00002 -0.00002 -0.00003 3.14136 D28 -0.00029 0.00001 -0.00004 0.00057 0.00053 0.00024 D29 -0.00002 -0.00000 0.00004 -0.00040 -0.00036 -0.00038 D30 3.14149 0.00000 0.00001 0.00019 0.00020 -3.14149 D31 -3.14155 -0.00000 0.00002 -0.00031 -0.00029 3.14134 D32 -0.00004 0.00000 -0.00001 0.00025 0.00024 0.00020 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.049386 0.001800 NO RMS Displacement 0.009774 0.001200 NO Predicted change in Energy=-2.048313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049660 1.370779 0.010628 2 6 0 1.172978 2.066274 0.002494 3 6 0 2.403573 1.365331 -0.014093 4 6 0 2.384237 -0.051459 -0.022168 5 6 0 1.164205 -0.749381 -0.013501 6 6 0 -0.056616 -0.040246 0.002830 7 6 0 -1.321617 -0.814878 0.011520 8 8 0 -1.416655 -2.055478 0.005339 9 8 0 -2.456314 -0.005226 0.027394 10 80 0 4.295506 2.457490 -0.026916 11 8 0 5.994992 3.678650 -0.037003 12 1 0 -0.992299 1.908039 0.023641 13 1 0 1.151824 3.153480 0.009148 14 1 0 3.310064 -0.621442 -0.034892 15 1 0 1.140378 -1.835751 -0.019537 16 1 0 -3.268767 -0.560047 0.032436 17 1 0 6.871470 3.237766 -0.049021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406635 0.000000 3 C 2.453364 1.416319 0.000000 4 C 2.819165 2.439785 1.416945 0.000000 5 C 2.443180 2.815714 2.451130 1.405577 0.000000 6 C 1.411064 2.439124 2.833454 2.441006 1.411929 7 C 2.528828 3.811053 4.316365 3.783820 2.486811 8 O 3.688895 4.867756 5.128007 4.296932 2.892591 9 O 2.772302 4.178935 5.049619 4.841025 3.696431 10 Hg 4.479153 3.147077 2.184579 3.154013 4.482103 11 O 6.470421 5.084597 4.272032 5.191482 6.553206 12 H 1.085075 2.171155 3.439172 3.904194 3.422539 13 H 2.149788 1.087433 2.182864 3.433870 3.902947 14 H 3.906247 3.433999 2.183901 1.087289 2.149776 15 H 3.420371 3.902223 3.441310 2.175060 1.086648 16 H 3.753827 5.160190 5.990383 5.676098 4.437251 17 H 7.168768 5.817891 4.844516 5.563721 6.962146 6 7 8 9 10 6 C 0.000000 7 C 1.483360 0.000000 8 O 2.431229 1.244251 0.000000 9 O 2.400080 1.394032 2.298894 0.000000 10 Hg 5.018021 6.500918 7.279883 7.187141 0.000000 11 O 7.103079 8.586438 9.370941 9.219526 2.092746 12 H 2.161424 2.742786 3.986212 2.409136 5.316516 13 H 3.414712 4.676086 5.807783 4.795458 3.220007 14 H 3.416686 4.635951 4.939630 5.799545 3.232798 15 H 2.158039 2.665439 2.566577 4.035991 5.327927 16 H 3.254072 1.963865 2.380623 0.983835 8.144156 17 H 7.664622 9.140802 9.834348 9.875748 2.691637 11 12 13 14 15 11 O 0.000000 12 H 7.208397 0.000000 13 H 4.871777 2.479637 0.000000 14 H 5.069481 4.991195 4.348561 0.000000 15 H 7.346850 4.308845 4.989327 2.486427 0.000000 16 H 10.187669 3.357653 5.773426 6.579461 4.590281 17 H 0.981192 7.975734 5.720563 5.251410 7.654205 16 17 16 H 0.000000 17 H 10.828408 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433305 -1.184570 0.000276 2 6 0 -1.026674 -1.188090 -0.000007 3 6 0 -0.300482 0.027889 0.000099 4 6 0 -1.014698 1.251665 0.000267 5 6 0 -2.420258 1.258575 -0.000025 6 6 0 -3.133909 0.040279 0.000075 7 6 0 -4.616373 0.091825 -0.000222 8 8 0 -5.309761 1.124963 -0.000173 9 8 0 -5.205576 -1.171570 0.000036 10 80 0 1.884012 0.008573 -0.000011 11 8 0 3.964481 -0.217779 -0.000167 12 1 0 -2.989408 -2.116309 -0.000110 13 1 0 -0.509936 -2.144903 -0.000229 14 1 0 -0.489339 2.203609 0.000347 15 1 0 -2.975741 2.192514 0.000041 16 1 0 -6.185904 -1.088573 0.000056 17 1 0 4.510431 0.597497 0.000445 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7409365 0.2063938 0.1956021 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.3771441912 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10729. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701068634 A.U. after 19 cycles Convg = 0.3658D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10729. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026518 0.000073742 0.000074171 2 6 -0.000133666 0.000103244 -0.000025421 3 6 0.000531534 -0.000135117 -0.000010791 4 6 -0.000360943 0.000022697 0.000032949 5 6 -0.000033713 -0.000011415 -0.000047128 6 6 0.000169346 0.000132494 0.000019843 7 6 -0.001472592 0.000420814 -0.000050697 8 8 0.000207169 -0.000123979 0.000021390 9 8 0.001024865 -0.000541841 0.000003623 10 80 0.000422581 0.000291733 -0.000004733 11 8 -0.000628570 -0.000368567 0.000005492 12 1 -0.000062297 -0.000014708 -0.000024120 13 1 -0.000062881 0.000035717 -0.000001692 14 1 0.000052188 -0.000019727 -0.000003418 15 1 0.000019536 -0.000031727 0.000011565 16 1 0.000192276 0.000016006 -0.000000756 17 1 0.000108649 0.000150634 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472592 RMS 0.000317945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264658 RMS 0.000203833 Search for a local minimum. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.27D+00 RLast= 1.64D-02 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00230 0.01067 0.01478 0.01803 0.01915 Eigenvalues --- 0.02168 0.02243 0.02261 0.02307 0.02315 Eigenvalues --- 0.02333 0.02336 0.02392 0.06936 0.14182 Eigenvalues --- 0.15958 0.16001 0.16016 0.16037 0.16301 Eigenvalues --- 0.17927 0.21855 0.22428 0.23061 0.24268 Eigenvalues --- 0.24317 0.25018 0.25288 0.25877 0.30127 Eigenvalues --- 0.35739 0.35988 0.35994 0.36040 0.36191 Eigenvalues --- 0.43254 0.43663 0.46989 0.47941 0.48714 Eigenvalues --- 0.49384 0.53926 0.54719 0.64827 0.99527 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.79928222D-06. Quartic linear search produced a step of 0.28356. Iteration 1 RMS(Cart)= 0.00448369 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65816 -0.00000 0.00000 -0.00011 -0.00011 2.65804 R2 2.66652 0.00003 0.00005 -0.00009 -0.00003 2.66649 R3 2.05049 0.00005 -0.00005 0.00013 0.00008 2.05058 R4 2.67646 0.00027 -0.00008 0.00045 0.00037 2.67683 R5 2.05495 0.00004 -0.00002 0.00007 0.00005 2.05500 R6 2.67764 0.00005 -0.00010 -0.00000 -0.00010 2.67754 R7 4.12826 -0.00005 -0.00048 -0.00030 -0.00077 4.12748 R8 2.65616 -0.00002 -0.00011 -0.00011 -0.00022 2.65593 R9 2.05468 0.00005 -0.00001 0.00009 0.00008 2.05476 R10 2.66816 -0.00007 -0.00000 -0.00018 -0.00018 2.66797 R11 2.05347 0.00003 -0.00001 0.00007 0.00005 2.05352 R12 2.80314 0.00015 0.00019 0.00008 0.00026 2.80341 R13 2.35129 0.00010 -0.00037 0.00013 -0.00023 2.35106 R14 2.63434 -0.00126 0.00033 -0.00192 -0.00159 2.63275 R15 1.85918 -0.00017 -0.00013 -0.00013 -0.00026 1.85892 R16 3.95472 -0.00056 -0.00164 -0.00159 -0.00323 3.95149 R17 1.85418 0.00005 -0.00014 0.00002 -0.00011 1.85407 A1 2.09287 -0.00001 0.00010 -0.00019 -0.00009 2.09278 A2 2.10639 0.00004 0.00002 0.00014 0.00016 2.10655 A3 2.08393 -0.00003 -0.00012 0.00005 -0.00008 2.08385 A4 2.10666 0.00002 -0.00005 0.00017 0.00013 2.10679 A5 2.06848 -0.00006 0.00001 -0.00035 -0.00034 2.06814 A6 2.10805 0.00004 0.00004 0.00017 0.00021 2.10826 A7 2.07494 -0.00014 -0.00001 -0.00036 -0.00037 2.07457 A8 2.10032 -0.00029 -0.00089 -0.00092 -0.00181 2.09851 A9 2.10792 0.00044 0.00090 0.00128 0.00218 2.11011 A10 2.10400 0.00010 0.00006 0.00027 0.00033 2.10432 A11 2.10902 -0.00005 -0.00014 -0.00012 -0.00026 2.10877 A12 2.07017 -0.00005 0.00008 -0.00015 -0.00007 2.07010 A13 2.09578 -0.00001 0.00006 -0.00016 -0.00010 2.09568 A14 2.11228 -0.00000 -0.00005 -0.00004 -0.00008 2.11220 A15 2.07513 0.00001 -0.00002 0.00020 0.00018 2.07531 A16 2.09213 0.00004 -0.00017 0.00027 0.00010 2.09223 A17 2.12512 0.00002 0.00010 -0.00003 0.00006 2.12519 A18 2.06594 -0.00006 0.00007 -0.00023 -0.00016 2.06577 A19 2.19665 -0.00009 0.00022 -0.00078 -0.00056 2.19609 A20 1.97242 -0.00029 0.00025 -0.00074 -0.00049 1.97193 A21 2.11411 0.00038 -0.00047 0.00152 0.00105 2.11516 A22 1.92272 -0.00014 0.00015 -0.00017 -0.00002 1.92270 A23 2.05249 0.00030 0.00146 0.00140 0.00285 2.05534 A24 3.04206 -0.00058 -0.00366 -0.00101 -0.00467 3.03739 A25 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D1 0.00049 -0.00002 0.00026 -0.00159 -0.00133 -0.00085 D2 -3.14119 -0.00001 0.00023 -0.00131 -0.00108 3.14092 D3 3.14127 0.00001 -0.00022 0.00114 0.00092 -3.14100 D4 -0.00041 0.00001 -0.00025 0.00143 0.00117 0.00076 D5 -0.00031 0.00001 -0.00017 0.00102 0.00085 0.00054 D6 3.14113 0.00001 -0.00026 0.00157 0.00131 -3.14074 D7 -3.14110 -0.00001 0.00031 -0.00168 -0.00137 3.14071 D8 0.00034 -0.00001 0.00022 -0.00113 -0.00091 -0.00057 D9 -0.00018 0.00001 -0.00010 0.00062 0.00053 0.00034 D10 3.14142 0.00001 -0.00012 0.00068 0.00056 -3.14121 D11 3.14149 0.00000 -0.00006 0.00033 0.00027 -3.14143 D12 -0.00009 0.00000 -0.00009 0.00039 0.00030 0.00021 D13 -0.00029 0.00001 -0.00016 0.00093 0.00076 0.00047 D14 -3.14159 -0.00000 -0.00002 -0.00001 -0.00003 3.14157 D15 3.14129 0.00001 -0.00014 0.00087 0.00073 -3.14116 D16 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D17 -3.14095 -0.00000 0.00028 -0.00774 -0.00746 3.13478 D18 0.00066 0.00000 0.00026 -0.00768 -0.00742 -0.00676 D19 0.00046 -0.00001 0.00025 -0.00150 -0.00124 -0.00078 D20 -3.14153 -0.00000 0.00004 -0.00023 -0.00019 3.14147 D21 -3.14142 -0.00000 0.00012 -0.00058 -0.00047 3.14130 D22 -0.00022 0.00001 -0.00010 0.00068 0.00058 0.00036 D23 -0.00016 0.00000 -0.00009 0.00052 0.00043 0.00027 D24 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D25 -3.14136 -0.00001 0.00012 -0.00072 -0.00060 3.14122 D26 0.00037 -0.00001 0.00021 -0.00126 -0.00104 -0.00067 D27 3.14136 0.00001 -0.00001 0.00131 0.00130 -3.14053 D28 0.00024 -0.00002 0.00015 -0.00203 -0.00187 -0.00163 D29 -0.00038 0.00002 -0.00010 0.00186 0.00175 0.00137 D30 -3.14149 -0.00001 0.00006 -0.00148 -0.00142 3.14027 D31 3.14134 0.00002 -0.00008 0.00165 0.00157 -3.14028 D32 0.00020 -0.00001 0.00007 -0.00151 -0.00144 -0.00124 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.021188 0.001800 NO RMS Displacement 0.004490 0.001200 NO Predicted change in Energy=-5.781644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047597 1.370385 0.010915 2 6 0 1.176027 2.064011 0.001750 3 6 0 2.405823 1.361272 -0.014783 4 6 0 2.384012 -0.055432 -0.022391 5 6 0 1.163083 -0.751553 -0.014253 6 6 0 -0.056565 -0.040609 0.002591 7 6 0 -1.322744 -0.813587 0.010672 8 8 0 -1.418751 -2.053992 0.005311 9 8 0 -2.455234 -0.002347 0.028952 10 80 0 4.296925 2.454047 -0.028116 11 8 0 5.988768 3.682867 -0.038608 12 1 0 -0.989560 1.908940 0.023028 13 1 0 1.156137 3.151271 0.007809 14 1 0 3.309020 -0.626820 -0.035086 15 1 0 1.137800 -1.837918 -0.020120 16 1 0 -3.268574 -0.555613 0.034941 17 1 0 6.868728 3.248978 -0.044311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406576 0.000000 3 C 2.453571 1.416515 0.000000 4 C 2.819004 2.439641 1.416892 0.000000 5 C 2.443153 2.815639 2.451210 1.405460 0.000000 6 C 1.411046 2.438997 2.833537 2.440750 1.411831 7 C 2.528978 3.811102 4.316581 3.783639 2.486725 8 O 3.688693 4.867323 5.127553 4.296046 2.891816 9 O 2.771541 4.178114 5.048886 4.839810 3.695321 10 Hg 4.477803 3.145318 2.184170 3.155433 4.482971 11 O 6.464343 5.077874 4.269410 5.193208 6.553771 12 H 1.085119 2.171236 3.439477 3.904076 3.422497 13 H 2.149544 1.087459 2.183191 3.433880 3.902892 14 H 3.906126 3.433888 2.183733 1.087330 2.149660 15 H 3.420430 3.902178 3.441327 2.174927 1.086676 16 H 3.752964 5.159264 5.989633 5.674962 4.436259 17 H 7.167127 5.814905 4.845805 5.570663 6.968467 6 7 8 9 10 6 C 0.000000 7 C 1.483499 0.000000 8 O 2.430899 1.244127 0.000000 9 O 2.399119 1.393190 2.298718 0.000000 10 Hg 5.017682 6.500739 7.279594 7.185317 0.000000 11 O 7.100143 8.583631 9.369355 9.213390 2.091038 12 H 2.161397 2.742866 3.986145 2.408579 5.314761 13 H 3.414494 4.675998 5.807307 4.794555 3.217446 14 H 3.416465 4.635754 4.938651 5.798336 3.235390 15 H 2.158089 2.665423 2.565792 4.035050 5.329268 16 H 3.253194 1.963006 2.380727 0.983697 8.142408 17 H 7.667025 9.143723 9.839017 9.874855 2.691904 11 12 13 14 15 11 O 0.000000 12 H 7.200534 0.000000 13 H 4.862003 2.479442 0.000000 14 H 5.074885 4.991117 4.348646 0.000000 15 H 7.349238 4.308883 4.989301 2.486198 0.000000 16 H 10.181773 3.356794 5.772329 6.578352 4.589496 17 H 0.981132 7.972009 5.713664 5.262453 7.662939 16 17 16 H 0.000000 17 H 10.828023 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431677 -1.184329 0.000024 2 6 0 1.025103 -1.186147 -0.000422 3 6 0 0.300126 0.030785 -0.000079 4 6 0 1.016092 1.253477 0.000298 5 6 0 2.421541 1.258803 -0.000240 6 6 0 3.133648 0.039717 -0.000214 7 6 0 4.616305 0.089694 -0.000835 8 8 0 5.310137 1.122383 -0.000005 9 8 0 5.203198 -1.173846 0.000953 10 80 0 -1.883945 0.009875 -0.000059 11 8 0 -3.961463 -0.227521 -0.000060 12 1 0 2.986827 -2.116687 -0.000791 13 1 0 0.507519 -2.142533 -0.000872 14 1 0 0.491853 2.206084 0.000545 15 1 0 2.978012 2.192187 -0.000074 16 1 0 6.183514 -1.092357 0.001682 17 1 0 -4.514091 0.583150 0.005912 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7393885 0.2064625 0.1956596 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.4607780624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10730. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701075771 A.U. after 19 cycles Convg = 0.3807D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10730. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004521 0.000039497 -0.000135608 2 6 -0.000067737 0.000103037 0.000057190 3 6 0.000318028 -0.000100276 -0.000009537 4 6 -0.000131099 0.000024264 -0.000040769 5 6 -0.000043885 -0.000044611 0.000073258 6 6 0.000105183 0.000067171 -0.000109171 7 6 -0.000810035 0.000523531 0.000365386 8 8 0.000047726 -0.000322922 -0.000132012 9 8 0.000620027 -0.000395917 -0.000106758 10 80 0.000039763 0.000144078 0.000019518 11 8 -0.000171863 -0.000173286 -0.000008350 12 1 -0.000022631 -0.000017239 0.000044309 13 1 -0.000028731 0.000029674 0.000004179 14 1 0.000035355 -0.000008174 0.000004019 15 1 0.000003256 -0.000005548 -0.000020441 16 1 0.000033476 -0.000007140 -0.000005534 17 1 0.000077690 0.000143861 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810035 RMS 0.000201116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000738463 RMS 0.000117822 Search for a local minimum. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.23D+00 RLast= 1.40D-02 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00213 0.01067 0.01612 0.01807 0.01914 Eigenvalues --- 0.02169 0.02255 0.02274 0.02315 0.02333 Eigenvalues --- 0.02335 0.02389 0.02407 0.06945 0.14058 Eigenvalues --- 0.15863 0.16001 0.16006 0.16024 0.16113 Eigenvalues --- 0.18954 0.20660 0.22084 0.23052 0.24256 Eigenvalues --- 0.24308 0.25039 0.25266 0.26788 0.29759 Eigenvalues --- 0.35705 0.35989 0.35999 0.36031 0.36106 Eigenvalues --- 0.43256 0.43494 0.46669 0.47010 0.48207 Eigenvalues --- 0.48909 0.51267 0.54115 0.55291 0.99645 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04687006D-05. Quartic linear search produced a step of 0.28203. Iteration 1 RMS(Cart)= 0.00704355 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65804 0.00006 -0.00003 0.00006 0.00003 2.65807 R2 2.66649 0.00006 -0.00001 0.00009 0.00008 2.66657 R3 2.05058 0.00001 0.00002 0.00003 0.00006 2.05063 R4 2.67683 0.00018 0.00010 0.00044 0.00055 2.67737 R5 2.05500 0.00003 0.00001 0.00009 0.00010 2.05510 R6 2.67754 0.00006 -0.00003 -0.00002 -0.00004 2.67749 R7 4.12748 0.00001 -0.00022 -0.00050 -0.00072 4.12677 R8 2.65593 0.00008 -0.00006 0.00000 -0.00006 2.65587 R9 2.05476 0.00003 0.00002 0.00009 0.00011 2.05487 R10 2.66797 -0.00001 -0.00005 -0.00010 -0.00015 2.66782 R11 2.05352 0.00001 0.00001 0.00002 0.00003 2.05355 R12 2.80341 0.00019 0.00007 0.00062 0.00070 2.80410 R13 2.35106 0.00031 -0.00007 0.00007 -0.00000 2.35106 R14 2.63275 -0.00074 -0.00045 -0.00157 -0.00202 2.63073 R15 1.85892 -0.00003 -0.00007 -0.00013 -0.00020 1.85872 R16 3.95149 -0.00010 -0.00091 -0.00239 -0.00330 3.94819 R17 1.85407 0.00003 -0.00003 -0.00013 -0.00017 1.85391 A1 2.09278 0.00002 -0.00002 0.00007 0.00005 2.09283 A2 2.10655 0.00001 0.00005 0.00009 0.00013 2.10669 A3 2.08385 -0.00003 -0.00002 -0.00016 -0.00018 2.08367 A4 2.10679 0.00001 0.00004 0.00011 0.00014 2.10693 A5 2.06814 -0.00003 -0.00010 -0.00026 -0.00035 2.06779 A6 2.10826 0.00001 0.00006 0.00015 0.00021 2.10847 A7 2.07457 -0.00009 -0.00010 -0.00042 -0.00052 2.07405 A8 2.09851 -0.00017 -0.00051 -0.00203 -0.00254 2.09596 A9 2.11011 0.00025 0.00062 0.00245 0.00307 2.11318 A10 2.10432 0.00005 0.00009 0.00033 0.00042 2.10474 A11 2.10877 -0.00003 -0.00007 -0.00028 -0.00035 2.10841 A12 2.07010 -0.00003 -0.00002 -0.00005 -0.00007 2.07003 A13 2.09568 0.00002 -0.00003 0.00002 -0.00001 2.09567 A14 2.11220 0.00000 -0.00002 -0.00004 -0.00006 2.11214 A15 2.07531 -0.00002 0.00005 0.00001 0.00007 2.07538 A16 2.09223 -0.00002 0.00003 -0.00011 -0.00008 2.09214 A17 2.12519 0.00005 0.00002 0.00028 0.00030 2.12548 A18 2.06577 -0.00003 -0.00005 -0.00017 -0.00021 2.06556 A19 2.19609 -0.00003 -0.00016 -0.00027 -0.00046 2.19563 A20 1.97193 -0.00008 -0.00014 -0.00021 -0.00037 1.97156 A21 2.11516 0.00011 0.00030 0.00051 0.00078 2.11594 A22 1.92270 -0.00001 -0.00001 0.00020 0.00019 1.92289 A23 2.05534 0.00027 0.00080 0.00417 0.00497 2.06032 A24 3.03739 -0.00018 -0.00132 -0.00496 -0.00628 3.03111 A25 3.14155 0.00002 -0.00000 0.00009 0.00009 3.14164 D1 -0.00085 0.00003 -0.00038 0.00146 0.00109 0.00024 D2 3.14092 0.00002 -0.00030 0.00113 0.00083 -3.14144 D3 -3.14100 -0.00002 0.00026 -0.00086 -0.00061 3.14158 D4 0.00076 -0.00002 0.00033 -0.00119 -0.00086 -0.00010 D5 0.00054 -0.00002 0.00024 -0.00105 -0.00081 -0.00028 D6 -3.14074 -0.00003 0.00037 -0.00154 -0.00117 3.14127 D7 3.14071 0.00002 -0.00039 0.00124 0.00085 3.14157 D8 -0.00057 0.00002 -0.00026 0.00075 0.00050 -0.00007 D9 0.00034 -0.00001 0.00015 -0.00060 -0.00045 -0.00011 D10 -3.14121 -0.00001 0.00016 -0.00048 -0.00032 -3.14153 D11 -3.14143 -0.00000 0.00007 -0.00026 -0.00019 3.14157 D12 0.00021 -0.00000 0.00008 -0.00014 -0.00006 0.00015 D13 0.00047 -0.00001 0.00022 -0.00067 -0.00045 0.00002 D14 3.14157 0.00000 -0.00001 0.00012 0.00012 -3.14150 D15 -3.14116 -0.00002 0.00021 -0.00079 -0.00058 3.14144 D16 -0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00008 D17 3.13478 0.00000 -0.00210 0.01505 0.01295 -3.13546 D18 -0.00676 -0.00000 -0.00209 0.01515 0.01306 0.00630 D19 -0.00078 0.00002 -0.00035 0.00107 0.00072 -0.00006 D20 3.14147 0.00000 -0.00005 0.00025 0.00020 -3.14152 D21 3.14130 0.00001 -0.00013 0.00030 0.00016 3.14146 D22 0.00036 -0.00001 0.00016 -0.00053 -0.00036 -0.00000 D23 0.00027 -0.00000 0.00012 -0.00020 -0.00008 0.00019 D24 3.14156 0.00000 -0.00000 0.00027 0.00026 -3.14136 D25 3.14122 0.00001 -0.00017 0.00060 0.00043 -3.14153 D26 -0.00067 0.00002 -0.00029 0.00107 0.00078 0.00011 D27 -3.14053 -0.00008 0.00037 -0.00735 -0.00698 3.13567 D28 -0.00163 0.00009 -0.00053 0.00780 0.00727 0.00564 D29 0.00137 -0.00009 0.00049 -0.00784 -0.00734 -0.00597 D30 3.14027 0.00008 -0.00040 0.00732 0.00692 -3.13600 D31 -3.14028 -0.00009 0.00044 -0.00741 -0.00697 3.13594 D32 -0.00124 0.00008 -0.00041 0.00695 0.00655 0.00531 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.031192 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-4.311005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044699 1.369875 0.013070 2 6 0 1.180383 2.060953 0.004048 3 6 0 2.409057 1.355687 -0.013219 4 6 0 2.383749 -0.060934 -0.021140 5 6 0 1.161437 -0.754544 -0.012053 6 6 0 -0.056677 -0.041141 0.005196 7 6 0 -1.324576 -0.811989 0.014626 8 8 0 -1.422373 -2.052209 0.002680 9 8 0 -2.454482 0.001165 0.024307 10 80 0 4.299169 2.449413 -0.026866 11 8 0 5.981106 3.688811 -0.037480 12 1 0 -0.985624 1.910276 0.026308 13 1 0 1.162384 3.148296 0.010549 14 1 0 3.307595 -0.634304 -0.034288 15 1 0 1.133996 -1.840873 -0.017976 16 1 0 -3.269096 -0.550065 0.025094 17 1 0 6.865951 3.265484 -0.054557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406591 0.000000 3 C 2.453938 1.416805 0.000000 4 C 2.818820 2.439493 1.416869 0.000000 5 C 2.443062 2.815607 2.451455 1.405427 0.000000 6 C 1.411088 2.439082 2.833957 2.440649 1.411752 7 C 2.529548 3.811657 4.317361 3.783786 2.486819 8 O 3.689003 4.867488 5.127754 4.295615 2.891405 9 O 2.771380 4.177965 5.048777 4.838844 3.694224 10 Hg 4.476180 3.143036 2.183792 3.157642 4.484520 11 O 6.456806 5.069377 4.266566 5.196328 6.555399 12 H 1.085148 2.171356 3.439911 3.903920 3.422368 13 H 2.149381 1.087512 2.183622 3.433933 3.902906 14 H 3.906003 3.433790 2.183548 1.087391 2.149639 15 H 3.420408 3.902164 3.441482 2.174874 1.086692 16 H 3.752739 5.159043 5.989556 5.674156 4.435405 17 H 7.166240 5.812057 4.849015 5.581783 6.978819 6 7 8 9 10 6 C 0.000000 7 C 1.483867 0.000000 8 O 2.430951 1.244127 0.000000 9 O 2.398255 1.392121 2.298273 0.000000 10 Hg 5.017696 6.501151 7.280213 7.183894 0.000000 11 O 7.097125 8.580961 9.368693 9.206612 2.089290 12 H 2.161346 2.743310 3.986551 2.408787 5.312488 13 H 3.414476 4.676413 5.807433 4.794408 3.213916 14 H 3.416392 4.635836 4.938058 5.797309 3.239226 15 H 2.158072 2.665378 2.565173 4.033865 5.331505 16 H 3.252543 1.962109 2.380614 0.983590 8.141142 17 H 7.672035 9.149607 9.847713 9.875854 2.693531 11 12 13 14 15 11 O 0.000000 12 H 7.190450 0.000000 13 H 4.849179 2.479290 0.000000 14 H 5.083010 4.991021 4.348794 0.000000 15 H 7.353384 4.308813 4.989332 2.486083 0.000000 16 H 10.175373 3.356713 5.772010 6.577499 4.588602 17 H 0.981044 7.968084 5.705142 5.279267 7.676687 16 17 16 H 0.000000 17 H 10.829771 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429498 -1.184008 -0.002092 2 6 0 -1.022908 -1.183487 -0.001483 3 6 0 -0.299632 0.034794 -0.000698 4 6 0 -1.018082 1.256002 -0.000670 5 6 0 -2.423506 1.259046 -0.001386 6 6 0 -3.133586 0.038870 -0.002214 7 6 0 -4.616680 0.086760 -0.003255 8 8 0 -5.311503 1.118767 0.002545 9 8 0 -5.200864 -1.176842 0.003167 10 80 0 1.884036 0.011650 0.000126 11 8 0 3.958030 -0.240705 0.000860 12 1 0 -2.983237 -2.117240 -0.002706 13 1 0 -0.504044 -2.139239 -0.001548 14 1 0 -0.495425 2.209546 -0.000163 15 1 0 -2.981442 2.191572 -0.001435 16 1 0 -6.181223 -1.097286 0.007447 17 1 0 4.520516 0.563051 0.006555 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7373328 0.2065027 0.1956901 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.5176328538 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10732. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.26D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701072330 A.U. after 19 cycles Convg = 0.3835D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10732. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028165 -0.000019416 0.000069044 2 6 -0.000016879 0.000043139 -0.000049036 3 6 0.000013526 -0.000073928 0.000034006 4 6 0.000097531 0.000022907 -0.000032225 5 6 -0.000034238 -0.000046264 0.000050678 6 6 0.000029515 -0.000032042 0.000423488 7 6 -0.000060822 0.000500929 -0.001461797 8 8 -0.000023823 -0.000395695 0.000552788 9 8 0.000122032 -0.000135430 0.000411549 10 80 -0.000326381 0.000008163 -0.000012845 11 8 0.000301343 0.000042687 0.000003081 12 1 0.000004289 -0.000002894 -0.000001117 13 1 -0.000000798 0.000005568 -0.000003028 14 1 0.000003189 0.000005571 -0.000006119 15 1 0.000002099 0.000009077 0.000000675 16 1 -0.000086407 -0.000022833 0.000020848 17 1 0.000003988 0.000090461 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461797 RMS 0.000261539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000381673 RMS 0.000129195 Search for a local minimum. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 Trust test=-7.98D-01 RLast= 2.72D-02 DXMaxT set to 2.60D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.61455. Iteration 1 RMS(Cart)= 0.00433921 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65807 0.00005 -0.00002 0.00000 -0.00002 2.65805 R2 2.66657 0.00003 -0.00005 0.00000 -0.00005 2.66652 R3 2.05063 -0.00000 -0.00003 0.00000 -0.00003 2.05060 R4 2.67737 0.00004 -0.00034 0.00000 -0.00034 2.67704 R5 2.05510 0.00001 -0.00006 0.00000 -0.00006 2.05504 R6 2.67749 0.00002 0.00003 0.00000 0.00003 2.67752 R7 4.12677 0.00005 0.00044 0.00000 0.00044 4.12721 R8 2.65587 0.00008 0.00004 0.00000 0.00004 2.65591 R9 2.05487 -0.00000 -0.00007 0.00000 -0.00007 2.05480 R10 2.66782 0.00003 0.00009 0.00000 0.00009 2.66792 R11 2.05355 -0.00001 -0.00002 0.00000 -0.00002 2.05353 R12 2.80410 0.00006 -0.00043 0.00000 -0.00043 2.80367 R13 2.35106 0.00038 0.00000 0.00000 0.00000 2.35106 R14 2.63073 -0.00009 0.00124 0.00000 0.00124 2.63197 R15 1.85872 0.00008 0.00012 0.00000 0.00012 1.85884 R16 3.94819 0.00032 0.00203 0.00000 0.00203 3.95022 R17 1.85391 -0.00002 0.00010 0.00000 0.00010 1.85401 A1 2.09283 0.00001 -0.00003 0.00000 -0.00003 2.09280 A2 2.10669 -0.00002 -0.00008 0.00000 -0.00008 2.10660 A3 2.08367 0.00000 0.00011 0.00000 0.00011 2.08378 A4 2.10693 -0.00000 -0.00009 0.00000 -0.00009 2.10684 A5 2.06779 0.00001 0.00022 0.00000 0.00022 2.06801 A6 2.10847 -0.00001 -0.00013 0.00000 -0.00013 2.10834 A7 2.07405 0.00000 0.00032 0.00000 0.00032 2.07437 A8 2.09596 0.00002 0.00156 0.00000 0.00156 2.09752 A9 2.11318 -0.00002 -0.00189 0.00000 -0.00189 2.11129 A10 2.10474 -0.00001 -0.00026 0.00000 -0.00026 2.10449 A11 2.10841 0.00001 0.00022 0.00000 0.00022 2.10863 A12 2.07003 0.00000 0.00004 0.00000 0.00004 2.07007 A13 2.09567 0.00001 0.00000 0.00000 0.00000 2.09567 A14 2.11214 0.00000 0.00004 0.00000 0.00004 2.11217 A15 2.07538 -0.00001 -0.00004 0.00000 -0.00004 2.07534 A16 2.09214 -0.00002 0.00005 0.00000 0.00005 2.09220 A17 2.12548 0.00002 -0.00018 0.00000 -0.00018 2.12530 A18 2.06556 -0.00001 0.00013 0.00000 0.00013 2.06569 A19 2.19563 -0.00003 0.00028 0.00000 0.00029 2.19592 A20 1.97156 0.00009 0.00023 0.00000 0.00024 1.97180 A21 2.11594 -0.00005 -0.00048 0.00000 -0.00047 2.11547 A22 1.92289 0.00009 -0.00012 0.00000 -0.00012 1.92277 A23 2.06032 0.00013 -0.00306 0.00000 -0.00306 2.05726 A24 3.03111 0.00035 0.00386 0.00000 0.00386 3.03497 A25 3.14164 -0.00001 -0.00005 0.00000 -0.00005 3.14159 D1 0.00024 -0.00002 -0.00067 0.00000 -0.00067 -0.00043 D2 -3.14144 -0.00001 -0.00051 0.00000 -0.00051 3.14124 D3 3.14158 0.00000 0.00037 0.00000 0.00037 -3.14123 D4 -0.00010 0.00001 0.00053 0.00000 0.00053 0.00043 D5 -0.00028 0.00002 0.00050 0.00000 0.00050 0.00022 D6 3.14127 0.00003 0.00072 0.00000 0.00072 -3.14119 D7 3.14157 0.00000 -0.00053 0.00000 -0.00053 3.14104 D8 -0.00007 0.00001 -0.00030 0.00000 -0.00030 -0.00038 D9 -0.00011 0.00001 0.00028 0.00000 0.00028 0.00017 D10 -3.14153 -0.00000 0.00020 0.00000 0.00020 -3.14133 D11 3.14157 0.00000 0.00012 0.00000 0.00012 -3.14150 D12 0.00015 -0.00000 0.00004 0.00000 0.00004 0.00018 D13 0.00002 -0.00000 0.00028 0.00000 0.00028 0.00030 D14 -3.14150 -0.00001 -0.00007 0.00000 -0.00007 -3.14157 D15 3.14144 0.00000 0.00036 0.00000 0.00036 -3.14139 D16 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D17 -3.13546 0.00000 -0.00796 0.00000 -0.00796 3.13977 D18 0.00630 -0.00000 -0.00803 0.00000 -0.00803 -0.00173 D19 -0.00006 0.00001 -0.00044 0.00000 -0.00044 -0.00050 D20 -3.14152 -0.00001 -0.00012 0.00000 -0.00012 3.14154 D21 3.14146 0.00001 -0.00010 0.00000 -0.00010 3.14136 D22 -0.00000 -0.00001 0.00022 0.00000 0.00022 0.00022 D23 0.00019 -0.00002 0.00005 0.00000 0.00005 0.00024 D24 -3.14136 -0.00003 -0.00016 0.00000 -0.00016 -3.14152 D25 -3.14153 -0.00000 -0.00026 0.00000 -0.00026 3.14139 D26 0.00011 -0.00001 -0.00048 0.00000 -0.00048 -0.00037 D27 3.13567 0.00037 0.00429 0.00000 0.00429 3.13996 D28 0.00564 -0.00037 -0.00447 0.00000 -0.00447 0.00117 D29 -0.00597 0.00038 0.00451 0.00000 0.00451 -0.00146 D30 -3.13600 -0.00036 -0.00425 0.00000 -0.00425 -3.14025 D31 3.13594 0.00037 0.00429 0.00000 0.00429 3.14022 D32 0.00531 -0.00033 -0.00402 0.00000 -0.00403 0.00128 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.019180 0.001800 NO RMS Displacement 0.004338 0.001200 NO Predicted change in Energy=-2.349006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046482 1.370188 0.011746 2 6 0 1.177704 2.062833 0.002638 3 6 0 2.407069 1.359121 -0.014178 4 6 0 2.383911 -0.057552 -0.021907 5 6 0 1.162449 -0.752706 -0.013404 6 6 0 -0.056609 -0.040815 0.003596 7 6 0 -1.323450 -0.812973 0.012195 8 8 0 -1.420151 -2.053311 0.004296 9 8 0 -2.454954 -0.000996 0.027159 10 80 0 4.297788 2.452265 -0.027631 11 8 0 5.985820 3.685172 -0.038170 12 1 0 -0.988046 1.909454 0.024292 13 1 0 1.158542 3.150126 0.008867 14 1 0 3.308473 -0.629704 -0.034776 15 1 0 1.136335 -1.839058 -0.019293 16 1 0 -3.268789 -0.553479 0.031143 17 1 0 6.867689 3.255335 -0.048271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406582 0.000000 3 C 2.453713 1.416627 0.000000 4 C 2.818933 2.439584 1.416883 0.000000 5 C 2.443118 2.815626 2.451305 1.405447 0.000000 6 C 1.411063 2.439030 2.833699 2.440711 1.411801 7 C 2.529198 3.811316 4.316882 3.783696 2.486762 8 O 3.688817 4.867392 5.127636 4.295886 2.891662 9 O 2.771484 4.178062 5.048851 4.839445 3.694904 10 Hg 4.477178 3.144439 2.184024 3.156285 4.483569 11 O 6.461448 5.074606 4.268319 5.194420 6.554410 12 H 1.085130 2.171282 3.439644 3.904016 3.422447 13 H 2.149481 1.087479 2.183357 3.433901 3.902898 14 H 3.906079 3.433850 2.183661 1.087353 2.149652 15 H 3.420421 3.902172 3.441387 2.174906 1.086682 16 H 3.752883 5.159186 5.989612 5.674661 4.435938 17 H 7.166808 5.813826 4.847052 5.574959 6.972472 6 7 8 9 10 6 C 0.000000 7 C 1.483641 0.000000 8 O 2.430924 1.244127 0.000000 9 O 2.398791 1.392778 2.298551 0.000000 10 Hg 5.017688 6.500899 7.279840 7.184777 0.000000 11 O 7.098991 8.582615 9.369120 9.210797 2.090364 12 H 2.161377 2.743037 3.986305 2.408661 5.313886 13 H 3.414487 4.676158 5.807361 4.794504 3.216086 14 H 3.416437 4.635785 4.938428 5.797948 3.236870 15 H 2.158082 2.665406 2.565557 4.034599 5.330132 16 H 3.252949 1.962661 2.380689 0.983656 8.141931 17 H 7.668976 9.146012 9.842397 9.875275 2.692533 11 12 13 14 15 11 O 0.000000 12 H 7.196658 0.000000 13 H 4.857067 2.479384 0.000000 14 H 5.078026 4.991080 4.348703 0.000000 15 H 7.350849 4.308856 4.989313 2.486153 0.000000 16 H 10.179329 3.356765 5.772213 6.578033 4.589158 17 H 0.981098 7.970522 5.710402 5.268939 7.668252 16 17 16 H 0.000000 17 H 10.828737 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430838 -1.184205 -0.000820 2 6 0 -1.024257 -1.185122 -0.000311 3 6 0 -0.299936 0.032330 -0.000221 4 6 0 -1.016859 1.254451 -0.000443 5 6 0 -2.422299 1.258898 -0.000389 6 6 0 -3.133625 0.039391 -0.000722 7 6 0 -4.616451 0.088563 -0.000742 8 8 0 -5.310671 1.120991 0.000982 9 8 0 -5.202307 -1.175004 0.000638 10 80 0 1.883980 0.010559 0.000084 11 8 0 3.960153 -0.232608 0.000371 12 1 0 -2.985444 -2.116901 -0.000554 13 1 0 -0.506180 -2.141264 -0.000058 14 1 0 -0.493230 2.207420 -0.000401 15 1 0 -2.979335 2.191951 -0.000511 16 1 0 -6.182642 -1.094261 0.001839 17 1 0 4.516594 0.575431 -0.001092 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7386236 0.2064776 0.1956710 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.4823701112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10730. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701077741 A.U. after 9 cycles Convg = 0.9558D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10730. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013679 0.000016821 -0.000056712 2 6 -0.000048058 0.000079951 0.000016253 3 6 0.000200586 -0.000090120 0.000007188 4 6 -0.000042954 0.000023833 -0.000037446 5 6 -0.000040156 -0.000045256 0.000064551 6 6 0.000075034 0.000028356 0.000095969 7 6 -0.000522884 0.000514747 -0.000339591 8 8 0.000020666 -0.000348948 0.000132018 9 8 0.000430151 -0.000296872 0.000093605 10 80 -0.000100216 0.000091793 0.000007189 11 8 0.000009676 -0.000090200 -0.000004090 12 1 -0.000012300 -0.000011702 0.000026795 13 1 -0.000017960 0.000020396 0.000001406 14 1 0.000022935 -0.000002877 0.000000112 15 1 0.000002786 0.000000085 -0.000012304 16 1 -0.000012596 -0.000013203 0.000004830 17 1 0.000048969 0.000123196 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522884 RMS 0.000154077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491483 RMS 0.000085768 Search for a local minimum. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 Eigenvalues --- 0.00171 0.01067 0.01800 0.01912 0.02163 Eigenvalues --- 0.02189 0.02257 0.02294 0.02315 0.02333 Eigenvalues --- 0.02336 0.02391 0.06443 0.06906 0.13991 Eigenvalues --- 0.15561 0.15974 0.16001 0.16029 0.16081 Eigenvalues --- 0.17388 0.20655 0.22068 0.22998 0.24021 Eigenvalues --- 0.24256 0.24398 0.25092 0.26282 0.30455 Eigenvalues --- 0.34890 0.35982 0.35991 0.36021 0.36089 Eigenvalues --- 0.42985 0.43355 0.44429 0.47007 0.47830 Eigenvalues --- 0.48962 0.49452 0.54110 0.55868 0.95140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06740175D-06. Quartic linear search produced a step of -0.05927. Iteration 1 RMS(Cart)= 0.00180284 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65805 0.00006 -0.00000 0.00013 0.00013 2.65819 R2 2.66652 0.00005 -0.00000 0.00014 0.00014 2.66666 R3 2.05060 0.00001 -0.00000 0.00003 0.00002 2.05062 R4 2.67704 0.00012 -0.00001 0.00048 0.00046 2.67750 R5 2.05504 0.00002 -0.00000 0.00010 0.00010 2.05514 R6 2.67752 0.00004 0.00000 0.00008 0.00008 2.67760 R7 4.12721 0.00002 0.00002 -0.00000 0.00002 4.12722 R8 2.65591 0.00008 0.00000 0.00018 0.00018 2.65609 R9 2.05480 0.00002 -0.00000 0.00011 0.00011 2.05491 R10 2.66792 0.00000 0.00000 -0.00005 -0.00005 2.66787 R11 2.05353 -0.00000 -0.00000 0.00000 -0.00000 2.05353 R12 2.80367 0.00014 -0.00002 0.00077 0.00076 2.80443 R13 2.35106 0.00034 0.00000 0.00046 0.00046 2.35152 R14 2.63197 -0.00049 0.00005 -0.00187 -0.00183 2.63014 R15 1.85884 0.00001 0.00000 -0.00001 -0.00000 1.85884 R16 3.95022 0.00006 0.00008 -0.00057 -0.00050 3.94972 R17 1.85401 0.00001 0.00000 -0.00001 -0.00001 1.85400 A1 2.09280 0.00002 -0.00000 0.00010 0.00009 2.09290 A2 2.10660 -0.00000 -0.00000 0.00002 0.00001 2.10662 A3 2.08378 -0.00001 0.00000 -0.00011 -0.00011 2.08367 A4 2.10684 0.00001 -0.00000 0.00013 0.00012 2.10696 A5 2.06801 -0.00001 0.00001 -0.00018 -0.00018 2.06783 A6 2.10834 0.00000 -0.00000 0.00006 0.00005 2.10839 A7 2.07437 -0.00005 0.00001 -0.00041 -0.00040 2.07397 A8 2.09752 -0.00009 0.00006 -0.00108 -0.00102 2.09650 A9 2.11129 0.00015 -0.00007 0.00149 0.00142 2.11271 A10 2.10449 0.00003 -0.00001 0.00027 0.00026 2.10475 A11 2.10863 -0.00001 0.00001 -0.00016 -0.00015 2.10848 A12 2.07007 -0.00002 0.00000 -0.00011 -0.00011 2.06996 A13 2.09567 0.00001 0.00000 0.00006 0.00006 2.09574 A14 2.11217 0.00000 0.00000 0.00001 0.00002 2.11219 A15 2.07534 -0.00002 -0.00000 -0.00007 -0.00008 2.07526 A16 2.09220 -0.00002 0.00000 -0.00014 -0.00014 2.09206 A17 2.12530 0.00004 -0.00001 0.00031 0.00030 2.12560 A18 2.06569 -0.00002 0.00000 -0.00017 -0.00016 2.06553 A19 2.19592 -0.00003 0.00001 -0.00037 -0.00036 2.19555 A20 1.97180 -0.00002 0.00001 -0.00005 -0.00005 1.97175 A21 2.11547 0.00005 -0.00002 0.00043 0.00041 2.11588 A22 1.92277 0.00003 -0.00000 0.00049 0.00049 1.92326 A23 2.05726 0.00021 -0.00011 0.00268 0.00256 2.05982 A24 3.03497 0.00002 0.00014 -0.00095 -0.00080 3.03417 A25 3.14159 0.00001 -0.00000 0.00008 0.00008 3.14167 D1 -0.00043 0.00001 -0.00002 0.00116 0.00114 0.00071 D2 3.14124 0.00001 -0.00002 0.00086 0.00084 -3.14111 D3 -3.14123 -0.00001 0.00001 -0.00068 -0.00067 3.14128 D4 0.00043 -0.00001 0.00002 -0.00099 -0.00097 -0.00054 D5 0.00022 -0.00000 0.00002 -0.00066 -0.00064 -0.00042 D6 -3.14119 -0.00001 0.00003 -0.00097 -0.00094 3.14105 D7 3.14104 0.00002 -0.00002 0.00116 0.00114 -3.14100 D8 -0.00038 0.00001 -0.00001 0.00086 0.00085 0.00047 D9 0.00017 -0.00000 0.00001 -0.00049 -0.00048 -0.00031 D10 -3.14133 -0.00001 0.00001 -0.00047 -0.00046 3.14139 D11 -3.14150 -0.00000 0.00000 -0.00018 -0.00017 3.14152 D12 0.00018 -0.00000 0.00000 -0.00016 -0.00015 0.00003 D13 0.00030 -0.00001 0.00001 -0.00069 -0.00068 -0.00039 D14 -3.14157 -0.00000 -0.00000 0.00007 0.00007 -3.14150 D15 -3.14139 -0.00001 0.00001 -0.00071 -0.00070 3.14110 D16 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D17 3.13977 0.00000 -0.00030 0.00162 0.00133 3.14109 D18 -0.00173 -0.00000 -0.00030 0.00162 0.00132 -0.00041 D19 -0.00050 0.00002 -0.00002 0.00119 0.00118 0.00068 D20 3.14154 0.00000 -0.00000 0.00014 0.00013 -3.14151 D21 3.14136 0.00001 -0.00000 0.00045 0.00044 -3.14138 D22 0.00022 -0.00001 0.00001 -0.00061 -0.00060 -0.00038 D23 0.00024 -0.00001 0.00000 -0.00051 -0.00051 -0.00027 D24 -3.14152 -0.00001 -0.00001 -0.00021 -0.00022 3.14144 D25 3.14139 0.00001 -0.00001 0.00052 0.00051 -3.14128 D26 -0.00037 0.00001 -0.00002 0.00082 0.00080 0.00043 D27 3.13996 0.00009 0.00016 0.00153 0.00169 -3.14153 D28 0.00117 -0.00009 -0.00017 -0.00113 -0.00130 -0.00013 D29 -0.00146 0.00009 0.00017 0.00123 0.00140 -0.00006 D30 -3.14025 -0.00009 -0.00016 -0.00144 -0.00159 3.14134 D31 3.14022 0.00009 0.00016 0.00130 0.00146 -3.14151 D32 0.00128 -0.00008 -0.00015 -0.00123 -0.00138 -0.00010 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.009305 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-1.536682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045758 1.370213 0.010361 2 6 0 1.178944 2.062103 0.002282 3 6 0 2.408158 1.357631 -0.014394 4 6 0 2.383697 -0.059062 -0.022441 5 6 0 1.161699 -0.753465 -0.013564 6 6 0 -0.056920 -0.040856 0.002699 7 6 0 -1.324435 -0.812677 0.011437 8 8 0 -1.421217 -2.053266 0.005658 9 8 0 -2.454753 -0.000728 0.027660 10 80 0 4.298342 2.451724 -0.027083 11 8 0 5.984558 3.686674 -0.036938 12 1 0 -0.986990 1.910073 0.023424 13 1 0 1.160290 3.149454 0.008912 14 1 0 3.307871 -0.631949 -0.035150 15 1 0 1.134854 -1.839798 -0.019571 16 1 0 -3.269108 -0.552431 0.033039 17 1 0 6.868069 3.260259 -0.048032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406652 0.000000 3 C 2.454074 1.416872 0.000000 4 C 2.818893 2.439545 1.416926 0.000000 5 C 2.443058 2.815665 2.451609 1.405544 0.000000 6 C 1.411135 2.439221 2.834196 2.440815 1.411774 7 C 2.529827 3.812000 4.317772 3.784089 2.486965 8 O 3.689460 4.867967 5.128228 4.295929 2.891592 9 O 2.771829 4.178477 5.049239 4.839061 3.694189 10 Hg 4.476860 3.143774 2.184033 3.157520 4.484635 11 O 6.460104 5.072938 4.267972 5.195858 6.555558 12 H 1.085144 2.171366 3.440008 3.903989 3.422377 13 H 2.149477 1.087532 2.183655 3.433990 3.902984 14 H 3.906092 3.433897 2.183654 1.087409 2.149718 15 H 3.420368 3.902211 3.441639 2.175003 1.086681 16 H 3.753273 5.159641 5.990153 5.674565 4.435610 17 H 7.167754 5.814143 4.848911 5.579259 6.976663 6 7 8 9 10 6 C 0.000000 7 C 1.484041 0.000000 8 O 2.431276 1.244372 0.000000 9 O 2.398298 1.391812 2.298171 0.000000 10 Hg 5.018183 6.501802 7.280753 7.184833 0.000000 11 O 7.098980 8.582999 9.369857 9.209944 2.090100 12 H 2.161385 2.743607 3.987095 2.409462 5.313255 13 H 3.414634 4.676788 5.807967 4.795054 3.214887 14 H 3.416525 4.636064 4.938226 5.797432 3.238849 15 H 2.158011 2.665341 2.565093 4.033570 5.331498 16 H 3.252810 1.962128 2.380747 0.983655 8.142166 17 H 7.671728 9.149288 9.846252 9.876982 2.694005 11 12 13 14 15 11 O 0.000000 12 H 7.194612 0.000000 13 H 4.854304 2.479332 0.000000 14 H 5.080862 4.991106 4.348915 0.000000 15 H 7.352674 4.308782 4.989398 2.486190 0.000000 16 H 10.178665 3.357391 5.772703 6.577813 4.588569 17 H 0.981094 7.970575 5.709139 5.274890 7.673405 16 17 16 H 0.000000 17 H 10.830768 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430225 -1.184220 0.000483 2 6 0 -1.023573 -1.184254 0.000072 3 6 0 -0.299740 0.033774 0.000243 4 6 0 -1.017789 1.255284 0.000451 5 6 0 -2.423328 1.258828 0.000021 6 6 0 -3.133932 0.038931 0.000203 7 6 0 -4.617178 0.087497 -0.000068 8 8 0 -5.311590 1.120092 -0.000388 9 8 0 -5.202040 -1.175467 -0.000176 10 80 0 1.884173 0.010875 -0.000019 11 8 0 3.959761 -0.234998 -0.000240 12 1 0 -2.984266 -2.117266 0.000061 13 1 0 -0.505040 -2.140209 -0.000161 14 1 0 -0.494847 2.208694 0.000504 15 1 0 -2.980978 2.191515 0.000099 16 1 0 -6.182453 -1.095660 -0.000434 17 1 0 4.519332 0.570870 -0.000554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7386135 0.2064470 0.1956435 Standard basis: LANL2DZ (5D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 304 primitive gaussians, 122 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 558.4674654213 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10731. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Defaulting to unpruned grid for atomic number 80. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Defaulting to unpruned grid for atomic number 80. SCF Done: E(RB+HF-LYP) = -538.701079186 A.U. after 9 cycles Convg = 0.4492D-08 -V/T = 2.0311 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 17137 LenC2= 2203 LenP2D= 10731. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 80. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004511 -0.000027388 0.000093412 2 6 -0.000003098 0.000007973 -0.000043805 3 6 -0.000051602 -0.000046122 -0.000001972 4 6 0.000036014 0.000017095 0.000049408 5 6 0.000003878 0.000007106 -0.000071528 6 6 -0.000000445 -0.000052998 -0.000006695 7 6 0.000077696 0.000159397 0.000017757 8 8 0.000024022 -0.000097637 -0.000008478 9 8 -0.000026517 -0.000036098 -0.000006735 10 80 -0.000090590 0.000005518 -0.000001656 11 8 0.000085671 -0.000014229 -0.000000196 12 1 -0.000004068 0.000001224 -0.000030128 13 1 -0.000006552 -0.000011265 0.000000059 14 1 -0.000005199 0.000014246 -0.000006521 15 1 0.000015303 0.000000870 0.000016350 16 1 -0.000014550 -0.000004498 -0.000000300 17 1 -0.000035453 0.000076806 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159397 RMS 0.000043697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085466 RMS 0.000024396 Search for a local minimum. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 10 Trust test= 9.40D-01 RLast= 6.63D-03 DXMaxT set to 2.60D-01 Eigenvalues --- 0.00169 0.01067 0.01802 0.01912 0.02166 Eigenvalues --- 0.02256 0.02263 0.02315 0.02333 0.02336 Eigenvalues --- 0.02391 0.02447 0.06318 0.06644 0.14006 Eigenvalues --- 0.15118 0.15973 0.16002 0.16034 0.16062 Eigenvalues --- 0.16957 0.21008 0.22061 0.23028 0.23916 Eigenvalues --- 0.24252 0.24474 0.25104 0.26347 0.30423 Eigenvalues --- 0.35843 0.35989 0.35996 0.36076 0.36426 Eigenvalues --- 0.43237 0.43399 0.44472 0.47015 0.48116 Eigenvalues --- 0.48981 0.49822 0.54327 0.55921 0.94133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31789161D-07. Quartic linear search produced a step of -0.06661. Iteration 1 RMS(Cart)= 0.00028348 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65819 -0.00003 -0.00001 -0.00003 -0.00004 2.65815 R2 2.66666 -0.00002 -0.00001 -0.00002 -0.00003 2.66663 R3 2.05062 0.00000 -0.00000 0.00001 0.00001 2.05064 R4 2.67750 -0.00002 -0.00003 0.00001 -0.00002 2.67748 R5 2.05514 -0.00001 -0.00001 -0.00002 -0.00002 2.05512 R6 2.67760 -0.00003 -0.00001 -0.00005 -0.00005 2.67755 R7 4.12722 -0.00000 -0.00000 0.00001 0.00001 4.12723 R8 2.65609 -0.00001 -0.00001 0.00000 -0.00001 2.65608 R9 2.05491 -0.00001 -0.00001 -0.00001 -0.00002 2.05488 R10 2.66787 0.00000 0.00000 0.00000 0.00000 2.66787 R11 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05353 R12 2.80443 -0.00007 -0.00005 -0.00008 -0.00013 2.80430 R13 2.35152 0.00009 -0.00003 0.00013 0.00010 2.35162 R14 2.63014 0.00004 0.00012 -0.00014 -0.00002 2.63012 R15 1.85884 0.00001 0.00000 0.00001 0.00001 1.85885 R16 3.94972 0.00007 0.00003 0.00020 0.00023 3.94995 R17 1.85400 -0.00005 0.00000 -0.00007 -0.00007 1.85393 A1 2.09290 -0.00001 -0.00001 -0.00003 -0.00004 2.09286 A2 2.10662 -0.00000 -0.00000 -0.00003 -0.00003 2.10659 A3 2.08367 0.00002 0.00001 0.00006 0.00007 2.08373 A4 2.10696 -0.00001 -0.00001 -0.00002 -0.00003 2.10694 A5 2.06783 0.00001 0.00001 0.00001 0.00002 2.06785 A6 2.10839 -0.00000 -0.00000 0.00001 0.00000 2.10840 A7 2.07397 0.00003 0.00003 0.00006 0.00009 2.07406 A8 2.09650 -0.00002 0.00007 -0.00020 -0.00014 2.09637 A9 2.11271 -0.00001 -0.00009 0.00014 0.00005 2.11276 A10 2.10475 -0.00002 -0.00002 -0.00005 -0.00007 2.10468 A11 2.10848 0.00001 0.00001 0.00003 0.00004 2.10852 A12 2.06996 0.00001 0.00001 0.00002 0.00002 2.06999 A13 2.09574 -0.00001 -0.00000 -0.00001 -0.00001 2.09572 A14 2.11219 -0.00000 -0.00000 -0.00001 -0.00001 2.11218 A15 2.07526 0.00001 0.00001 0.00002 0.00002 2.07529 A16 2.09206 0.00002 0.00001 0.00005 0.00006 2.09211 A17 2.12560 -0.00003 -0.00002 -0.00007 -0.00009 2.12552 A18 2.06553 0.00001 0.00001 0.00002 0.00003 2.06556 A19 2.19555 -0.00005 0.00002 -0.00017 -0.00014 2.19541 A20 1.97175 0.00005 0.00000 0.00013 0.00013 1.97188 A21 2.11588 -0.00000 -0.00003 0.00004 0.00001 2.11589 A22 1.92326 0.00004 -0.00003 0.00021 0.00017 1.92343 A23 2.05982 0.00007 -0.00017 0.00069 0.00052 2.06035 A24 3.03417 0.00004 0.00005 0.00001 0.00007 3.03423 A25 3.14167 -0.00000 -0.00001 0.00000 -0.00000 3.14166 D1 0.00071 -0.00002 -0.00008 -0.00080 -0.00088 -0.00017 D2 -3.14111 -0.00001 -0.00006 -0.00051 -0.00056 3.14151 D3 3.14128 0.00001 0.00004 0.00028 0.00033 -3.14158 D4 -0.00054 0.00002 0.00006 0.00057 0.00064 0.00010 D5 -0.00042 0.00001 0.00004 0.00046 0.00051 0.00009 D6 3.14105 0.00002 0.00006 0.00058 0.00064 -3.14150 D7 -3.14100 -0.00002 -0.00008 -0.00060 -0.00068 3.14151 D8 0.00047 -0.00001 -0.00006 -0.00049 -0.00055 -0.00008 D9 -0.00031 0.00001 0.00003 0.00036 0.00039 0.00008 D10 3.14139 0.00001 0.00003 0.00030 0.00033 -3.14147 D11 3.14152 0.00000 0.00001 0.00006 0.00007 3.14159 D12 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00004 D13 -0.00039 0.00001 0.00005 0.00041 0.00046 0.00007 D14 -3.14150 -0.00000 -0.00000 -0.00014 -0.00014 3.14154 D15 3.14110 0.00001 0.00005 0.00048 0.00052 -3.14156 D16 -0.00002 -0.00000 -0.00000 -0.00007 -0.00007 -0.00009 D17 3.14109 0.00000 -0.00009 -0.00054 -0.00063 3.14047 D18 -0.00041 -0.00000 -0.00009 -0.00061 -0.00070 -0.00110 D19 0.00068 -0.00002 -0.00008 -0.00074 -0.00082 -0.00014 D20 -3.14151 -0.00000 -0.00001 -0.00010 -0.00011 3.14157 D21 -3.14138 -0.00001 -0.00003 -0.00021 -0.00024 3.14157 D22 -0.00038 0.00001 0.00004 0.00043 0.00047 0.00010 D23 -0.00027 0.00001 0.00003 0.00030 0.00034 0.00006 D24 3.14144 0.00001 0.00001 0.00019 0.00021 -3.14154 D25 -3.14128 -0.00001 -0.00003 -0.00033 -0.00036 3.14154 D26 0.00043 -0.00001 -0.00005 -0.00043 -0.00049 -0.00006 D27 -3.14153 -0.00001 -0.00011 0.00004 -0.00007 3.14159 D28 -0.00013 0.00001 0.00009 -0.00003 0.00006 -0.00007 D29 -0.00006 -0.00000 -0.00009 0.00015 0.00006 0.00000 D30 3.14134 0.00001 0.00011 0.00008 0.00019 3.14153 D31 -3.14151 -0.00001 -0.00010 0.00003 -0.00006 -3.14157 D32 -0.00010 0.00000 0.00009 -0.00004 0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.247185D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4067 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4169 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4169 -DE/DX = 0.0 ! ! R7 R(3,10) 2.184 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0874 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4118 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.484 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.2444 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.3918 -DE/DX = 0.0 ! ! R15 R(9,16) 0.9837 -DE/DX = 0.0 ! ! R16 R(10,11) 2.0901 -DE/DX = 0.0001 ! ! R17 R(11,17) 0.9811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9142 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7004 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3854 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7202 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.4779 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.802 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8298 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1208 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0493 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.593 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.8068 -DE/DX = 0.0 ! ! A12 A(5,4,14) 118.6002 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0768 -DE/DX = 0.0 ! ! A14 A(4,5,15) 121.0195 -DE/DX = 0.0 ! ! A15 A(6,5,15) 118.9037 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8659 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.7882 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.3459 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.7959 -DE/DX = 0.0 ! ! A20 A(6,7,9) 112.9729 -DE/DX = 0.0 ! ! A21 A(8,7,9) 121.2312 -DE/DX = 0.0 ! ! A22 A(7,9,16) 110.1946 -DE/DX = 0.0 ! ! A23 A(10,11,17) 118.0192 -DE/DX = 0.0001 ! ! A24 L(3,10,11,2,-1) 173.845 -DE/DX = 0.0 ! ! A25 L(3,10,11,2,-2) 180.0042 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0407 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0277 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -180.0179 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) -0.0309 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0239 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -180.0311 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0339 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0267 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0177 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0116 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9956 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0221 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 180.0051 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0283 -DE/DX = 0.0 ! ! D16 D(10,3,4,14) -0.0011 -DE/DX = 0.0 ! ! D17 D(2,3,11,17) 179.9715 -DE/DX = 0.0 ! ! D18 D(4,3,11,17) -0.0233 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0388 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) 180.0048 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0122 -DE/DX = 0.0 ! ! D22 D(14,4,5,15) -0.0217 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) -0.0156 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -180.0087 -DE/DX = 0.0 ! ! D25 D(15,5,6,1) 180.0176 -DE/DX = 0.0 ! ! D26 D(15,5,6,7) 0.0246 -DE/DX = 0.0 ! ! D27 D(1,6,7,8) 180.0037 -DE/DX = 0.0 ! ! D28 D(1,6,7,9) -0.0073 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.0034 -DE/DX = 0.0 ! ! D30 D(5,6,7,9) 179.9856 -DE/DX = 0.0 ! ! D31 D(6,7,9,16) -179.9951 -DE/DX = 0.0 ! ! D32 D(8,7,9,16) -0.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045758 1.370213 0.010361 2 6 0 1.178944 2.062103 0.002282 3 6 0 2.408158 1.357631 -0.014394 4 6 0 2.383697 -0.059062 -0.022441 5 6 0 1.161699 -0.753465 -0.013564 6 6 0 -0.056920 -0.040856 0.002699 7 6 0 -1.324435 -0.812677 0.011437 8 8 0 -1.421217 -2.053266 0.005658 9 8 0 -2.454753 -0.000728 0.027660 10 80 0 4.298342 2.451724 -0.027083 11 8 0 5.984558 3.686674 -0.036938 12 1 0 -0.986990 1.910073 0.023424 13 1 0 1.160290 3.149454 0.008912 14 1 0 3.307871 -0.631949 -0.035150 15 1 0 1.134854 -1.839798 -0.019571 16 1 0 -3.269108 -0.552431 0.033039 17 1 0 6.868069 3.260259 -0.048032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406652 0.000000 3 C 2.454074 1.416872 0.000000 4 C 2.818893 2.439545 1.416926 0.000000 5 C 2.443058 2.815665 2.451609 1.405544 0.000000 6 C 1.411135 2.439221 2.834196 2.440815 1.411774 7 C 2.529827 3.812000 4.317772 3.784089 2.486965 8 O 3.689460 4.867967 5.128228 4.295929 2.891592 9 O 2.771829 4.178477 5.049239 4.839061 3.694189 10 Hg 4.476860 3.143774 2.184033 3.157520 4.484635 11 O 6.460104 5.072938 4.267972 5.195858 6.555558 12 H 1.085144 2.171366 3.440008 3.903989 3.422377 13 H 2.149477 1.087532 2.183655 3.433990 3.902984 14 H 3.906092 3.433897 2.183654 1.087409 2.149718 15 H 3.420368 3.902211 3.441639 2.175003 1.086681 16 H 3.753273 5.159641 5.990153 5.674565 4.435610 17 H 7.167754 5.814143 4.848911 5.579259 6.976663 6 7 8 9 10 6 C 0.000000 7 C 1.484041 0.000000 8 O 2.431276 1.244372 0.000000 9 O 2.398298 1.391812 2.298171 0.000000 10 Hg 5.018183 6.501802 7.280753 7.184833 0.000000 11 O 7.098980 8.582999 9.369857 9.209944 2.090100 12 H 2.161385 2.743607 3.987095 2.409462 5.313255 13 H 3.414634 4.676788 5.807967 4.795054 3.214887 14 H 3.416525 4.636064 4.938226 5.797432 3.238849 15 H 2.158011 2.665341 2.565093 4.033570 5.331498 16 H 3.252810 1.962128 2.380747 0.983655 8.142166 17 H 7.671728 9.149288 9.846252 9.876982 2.694005 11 12 13 14 15 11 O 0.000000 12 H 7.194612 0.000000 13 H 4.854304 2.479332 0.000000 14 H 5.080862 4.991106 4.348915 0.000000 15 H 7.352674 4.308782 4.989398 2.486190 0.000000 16 H 10.178665 3.357391 5.772703 6.577813 4.588569 17 H 0.981094 7.970575 5.709139 5.274890 7.673405 16 17 16 H 0.000000 17 H 10.830768 0.000000 Stoichiometry C7H6HgO3 Framework group C1[X(C7H6HgO3)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430225 -1.184220 0.000483 2 6 0 -1.023573 -1.184254 0.000072 3 6 0 -0.299740 0.033774 0.000243 4 6 0 -1.017789 1.255284 0.000451 5 6 0 -2.423328 1.258828 0.000021 6 6 0 -3.133932 0.038931 0.000203 7 6 0 -4.617178 0.087497 -0.000068 8 8 0 -5.311590 1.120092 -0.000388 9 8 0 -5.202040 -1.175467 -0.000176 10 80 0 1.884173 0.010875 -0.000019 11 8 0 3.959761 -0.234998 -0.000240 12 1 0 -2.984266 -2.117266 0.000061 13 1 0 -0.505040 -2.140209 -0.000161 14 1 0 -0.494847 2.208694 0.000504 15 1 0 -2.980978 2.191515 0.000099 16 1 0 -6.182453 -1.095660 -0.000434 17 1 0 4.519332 0.570870 -0.000554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7386135 0.2064470 0.1956435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19724 -19.15377 -19.10157 -10.35305 -10.23271 Alpha occ. eigenvalues -- -10.22850 -10.22191 -10.22173 -10.22059 -10.22033 Alpha occ. eigenvalues -- -1.12025 -1.03368 -0.92666 -0.87959 -0.78511 Alpha occ. eigenvalues -- -0.77073 -0.67639 -0.63343 -0.60821 -0.58413 Alpha occ. eigenvalues -- -0.57450 -0.57340 -0.56650 -0.56631 -0.54646 Alpha occ. eigenvalues -- -0.48984 -0.47075 -0.45998 -0.45974 -0.44841 Alpha occ. eigenvalues -- -0.44494 -0.40901 -0.39845 -0.38267 -0.36581 Alpha occ. eigenvalues -- -0.33057 -0.31503 -0.29263 -0.27878 -0.27595 Alpha occ. eigenvalues -- -0.27222 -0.26026 Alpha virt. eigenvalues -- -0.07527 -0.05157 -0.03003 -0.01878 -0.00911 Alpha virt. eigenvalues -- 0.03157 0.05111 0.06526 0.12343 0.13237 Alpha virt. eigenvalues -- 0.14678 0.16551 0.17938 0.18630 0.18918 Alpha virt. eigenvalues -- 0.20344 0.20568 0.21733 0.22748 0.24007 Alpha virt. eigenvalues -- 0.27172 0.27604 0.29975 0.32488 0.33309 Alpha virt. eigenvalues -- 0.33679 0.33739 0.35464 0.37436 0.38622 Alpha virt. eigenvalues -- 0.39542 0.40766 0.42065 0.42199 0.43191 Alpha virt. eigenvalues -- 0.45614 0.45663 0.46312 0.48122 0.48324 Alpha virt. eigenvalues -- 0.49607 0.51092 0.51501 0.55265 0.59839 Alpha virt. eigenvalues -- 0.62498 0.64641 0.65583 0.67383 0.69126 Alpha virt. eigenvalues -- 0.70485 0.71623 0.75027 0.75773 0.75863 Alpha virt. eigenvalues -- 0.78674 0.83033 0.85174 0.87504 0.89506 Alpha virt. eigenvalues -- 0.92634 1.01019 1.02890 1.03848 1.08363 Alpha virt. eigenvalues -- 1.11685 1.16593 1.18907 1.24284 1.31557 Alpha virt. eigenvalues -- 1.31886 1.34878 1.50085 1.60207 1.67541 Alpha virt. eigenvalues -- 1.76276 1.92819 7.13228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307143 0.514816 -0.055925 -0.049203 -0.118453 0.402257 2 C 0.514816 5.383582 0.382545 -0.108586 -0.049552 -0.045710 3 C -0.055925 0.382545 5.066242 0.398722 -0.061903 -0.056800 4 C -0.049203 -0.108586 0.398722 5.395734 0.522759 -0.067655 5 C -0.118453 -0.049552 -0.061903 0.522759 5.308321 0.475759 6 C 0.402257 -0.045710 -0.056800 -0.067655 0.475759 5.027579 7 C -0.004889 -0.003871 -0.000512 0.000420 -0.036595 0.107763 8 O -0.004906 -0.000244 0.000019 0.001029 0.016518 -0.064707 9 O 0.022275 0.000290 0.000068 -0.000275 -0.007068 -0.067563 10 Hg 0.002842 -0.040234 0.382588 -0.047341 -0.000131 -0.002720 11 O -0.000000 -0.000122 0.001137 -0.000512 -0.000009 -0.000000 12 H 0.314711 -0.044516 0.001336 0.000330 0.007444 0.003045 13 H -0.025816 0.303575 -0.023267 0.007300 0.000026 0.000883 14 H 0.000106 0.007168 -0.020056 0.303557 -0.031887 0.000826 15 H 0.007455 0.000064 0.002009 -0.043618 0.311048 0.000857 16 H -0.000041 -0.000013 -0.000000 0.000008 -0.000074 0.006406 17 H 0.000000 0.000027 -0.000095 -0.000040 -0.000001 -0.000000 7 8 9 10 11 12 1 C -0.004889 -0.004906 0.022275 0.002842 -0.000000 0.314711 2 C -0.003871 -0.000244 0.000290 -0.040234 -0.000122 -0.044516 3 C -0.000512 0.000019 0.000068 0.382588 0.001137 0.001336 4 C 0.000420 0.001029 -0.000275 -0.047341 -0.000512 0.000330 5 C -0.036595 0.016518 -0.007068 -0.000131 -0.000009 0.007444 6 C 0.107763 -0.064707 -0.067563 -0.002720 -0.000000 0.003045 7 C 4.937497 0.629479 0.260691 -0.000394 -0.000000 -0.006201 8 O 0.629479 7.777818 -0.084570 0.000003 0.000000 0.000052 9 O 0.260691 -0.084570 8.093723 0.000016 0.000000 0.004721 10 Hg -0.000394 0.000003 0.000016 10.838142 0.247739 -0.000237 11 O -0.000000 0.000000 0.000000 0.247739 8.285585 0.000000 12 H -0.006201 0.000052 0.004721 -0.000237 0.000000 0.448635 13 H 0.000050 0.000000 0.000008 -0.002549 0.000026 -0.000366 14 H -0.000156 0.000002 0.000000 -0.000064 0.000022 0.000003 15 H -0.003314 0.006346 0.000198 -0.000357 0.000000 -0.000095 16 H -0.028474 0.004360 0.251214 -0.000000 0.000000 -0.000034 17 H -0.000000 -0.000000 -0.000000 -0.030014 0.226269 0.000000 13 14 15 16 17 1 C -0.025816 0.000106 0.007455 -0.000041 0.000000 2 C 0.303575 0.007168 0.000064 -0.000013 0.000027 3 C -0.023267 -0.020056 0.002009 -0.000000 -0.000095 4 C 0.007300 0.303557 -0.043618 0.000008 -0.000040 5 C 0.000026 -0.031887 0.311048 -0.000074 -0.000001 6 C 0.000883 0.000826 0.000857 0.006406 -0.000000 7 C 0.000050 -0.000156 -0.003314 -0.028474 -0.000000 8 O 0.000000 0.000002 0.006346 0.004360 -0.000000 9 O 0.000008 0.000000 0.000198 0.251214 -0.000000 10 Hg -0.002549 -0.000064 -0.000357 -0.000000 -0.030014 11 O 0.000026 0.000022 0.000000 0.000000 0.226269 12 H -0.000366 0.000003 -0.000095 -0.000034 0.000000 13 H 0.518456 -0.000077 0.000003 -0.000000 -0.000000 14 H -0.000077 0.520839 -0.000407 -0.000000 -0.000001 15 H 0.000003 -0.000407 0.452775 0.000001 -0.000000 16 H -0.000000 -0.000000 0.000001 0.372668 0.000000 17 H -0.000000 -0.000001 -0.000000 0.000000 0.467324 Mulliken atomic charges: 1 1 C -0.312370 2 C -0.299219 3 C -0.016108 4 C -0.312629 5 C -0.336202 6 C 0.279783 7 C 0.148505 8 O -0.281200 9 O -0.473726 10 Hg 0.652712 11 O -0.760136 12 H 0.271173 13 H 0.221748 14 H 0.220124 15 H 0.267035 16 H 0.393978 17 H 0.336532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041197 2 C -0.077472 3 C -0.016108 4 C -0.092505 5 C -0.069166 6 C 0.279783 7 C 0.148505 8 O -0.281200 9 O -0.079748 10 Hg 0.652712 11 O -0.423604 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Entering OneElI... OneElI was handed 6266865 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6083730 working-precision words and 2112 shell-pairs Electronic moments (au): -84.00000000 242.03728456 1.51899247 -0.00262751 -3486.15905000 -331.26966136 -58.35183418 19.05747529 -0.00932867 0.00150063 19862.15528159 -19.91856543 -0.01394347 1551.58303244 249.57137707 1.05125103 123.54666479 0.48056676 -0.03702036 -0.09849305 *************** -3237.54700102 -230.66268688 372.22954476 -6.96407235 -27.66056528 -0.04760729 0.03055317 0.00097581-13223.60177097 -2069.80406457 -246.51709976 0.75756076 -0.18208360 6.77266043 Electronic spatial extent (au): = 3875.7805 Nuclear moments (au): 84.00000000 -242.11876292 -1.39745242 0.00242523 3420.08951407 277.32098252 0.00002139 -4.97572722 0.00863519 0.00004984-19604.42265529 19.79376452 0.00000000 -1413.10505512 -297.16625828 -1.07037438 -0.00007760 0.00000879 0.03347543 0.07607206 256526.04476009 2179.96765232 0.00000000 1406.21248978 6.96560616 80.59958180 0.07619295 -0.00000001 -0.00000000 10864.43528596 0.00094651 0.00009642 -0.63577773 0.18373025 -0.00002351 Total moments (au): 0.00000000 -0.08147836 0.12154005 -0.00020228 -66.06953593 -53.94867884 -58.35181279 14.08174808 -0.00069348 0.00155047 257.73262631 -0.12480090 -0.01394346 138.47797732 -47.59488121 -0.01912335 123.54658719 0.48057555 -0.00354494 -0.02242099 -11330.27245498 -1057.57934870 -230.66268688 1778.44203454 0.00153381 52.93901652 0.02858566 0.03055316 0.00097580 -2359.16648502 -2069.80311805 -246.51700334 0.12178303 0.00164665 6.77263692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2071 Y= 0.3089 Z= -0.0005 Tot= 0.3719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8658 YY= -72.5628 ZZ= -78.4852 XY= 18.9404 XZ= -0.0009 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8945 YY= 7.4084 ZZ= 1.4861 XY= 18.9404 XZ= -0.0009 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 183.4441 YYY= -0.0888 ZZZ= -0.0099 XYY= 98.5633 XXY= -33.8762 XXZ= -0.0136 XZZ= 87.9357 YZZ= 0.3421 YYZ= -0.0025 XYZ= -0.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4267.5236 YYYY= -398.3351 ZZZZ= -86.8786 XXXY= 669.8465 XXXZ= 0.0006 YYYX= 19.9394 YYYZ= 0.0108 ZZZX= 0.0115 ZZZY= 0.0004 XXYY= -888.5751 XXZZ= -779.5870 YYZZ= -92.8501 XXYZ= 0.0459 YYXZ= 0.0006 ZZXY= 2.5509 N-N= 5.584674654213D+02 E-N=-2.382266170081D+03 KE= 5.224335715577D+02 Entering OneElI... OneElI was handed 6237036 working-precision words. Calculate electrostatic properties NBasis = 120 MinDer = 0 MaxDer = 0 NGrid = 17 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6063898 working-precision words and 2025 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.116832 0.131359 -0.248191 2 Atom 0.075868 0.099341 -0.175209 3 Atom 0.135942 0.109174 -0.245115 4 Atom 0.075443 0.098657 -0.174101 5 Atom 0.114732 0.132452 -0.247184 6 Atom -0.043238 0.123437 -0.080199 7 Atom 0.280422 -0.049890 -0.230532 8 Atom 0.918366 -0.197345 -0.721021 9 Atom -1.144706 -0.204119 1.348825 10 Atom -0.105517 0.047223 0.058294 11 Atom -0.851260 -0.611235 1.462494 12 Atom 0.037751 -0.204580 0.166830 13 Atom 0.040347 -0.213972 0.173625 14 Atom 0.038700 -0.212398 0.173698 15 Atom 0.036109 -0.201688 0.165579 16 Atom -0.444285 0.201554 0.242731 17 Atom -0.015032 -0.239261 0.254293 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.045961 0.000003 0.000018 2 Atom -0.022100 0.000029 0.000040 3 Atom -0.000180 -0.000010 0.000028 4 Atom 0.021131 -0.000013 0.000028 5 Atom -0.042817 0.000045 -0.000021 6 Atom 0.005060 -0.000003 0.000089 7 Atom -0.120220 0.000138 -0.000053 8 Atom 1.339280 0.000299 0.000416 9 Atom -0.926412 -0.000637 -0.000292 10 Atom -0.000044 0.000022 0.000000 11 Atom -0.728254 0.000540 0.000698 12 Atom -0.205474 -0.000080 -0.000141 13 Atom 0.200168 0.000056 -0.000096 14 Atom -0.202199 -0.000017 -0.000028 15 Atom 0.204204 0.000010 -0.000018 16 Atom 0.025267 -0.000179 0.000007 17 Atom -0.334026 0.000135 0.000191 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2482 -33.305 -11.884 -11.109 -0.0000 -0.0000 1.0000 1 C(13) Bbb 0.0776 10.408 3.714 3.472 0.7603 -0.6496 -0.0000 Bcc 0.1706 22.897 8.170 7.637 0.6496 0.7603 0.0000 Baa -0.1752 -23.511 -8.389 -7.843 -0.0001 -0.0002 1.0000 2 C(13) Bbb 0.0626 8.398 2.997 2.801 0.8570 0.5153 0.0002 Bcc 0.1126 15.114 5.393 5.041 -0.5153 0.8570 0.0001 Baa -0.2451 -32.892 -11.737 -10.972 0.0000 -0.0001 1.0000 3 C(13) Bbb 0.1092 14.650 5.227 4.887 0.0067 1.0000 0.0001 Bcc 0.1359 18.242 6.509 6.085 1.0000 -0.0067 -0.0000 Baa -0.1741 -23.363 -8.336 -7.793 0.0001 -0.0001 1.0000 4 C(13) Bbb 0.0629 8.446 3.014 2.817 0.8607 -0.5092 -0.0001 Bcc 0.1112 14.916 5.323 4.976 0.5092 0.8607 0.0001 Baa -0.2472 -33.170 -11.836 -11.064 -0.0001 0.0000 1.0000 5 C(13) Bbb 0.0799 10.718 3.824 3.575 0.7754 0.6314 0.0001 Bcc 0.1673 22.452 8.011 7.489 -0.6314 0.7754 -0.0001 Baa -0.0802 -10.762 -3.840 -3.590 0.0001 -0.0004 1.0000 6 C(13) Bbb -0.0434 -5.823 -2.078 -1.942 0.9995 -0.0303 -0.0002 Bcc 0.1236 16.585 5.918 5.532 0.0303 0.9995 0.0004 Baa -0.2305 -30.935 -11.038 -10.319 -0.0002 0.0001 1.0000 7 C(13) Bbb -0.0890 -11.945 -4.262 -3.984 0.3094 0.9509 -0.0001 Bcc 0.3195 42.880 15.301 14.303 0.9509 -0.3094 0.0003 Baa -1.0903 78.894 28.151 26.316 -0.5547 0.8320 -0.0005 8 O(17) Bbb -0.7210 52.173 18.616 17.403 -0.0004 0.0003 1.0000 Bcc 1.8113 -131.067 -46.768 -43.719 0.8320 0.5547 0.0002 Baa -1.7134 123.978 44.238 41.354 0.8523 0.5231 0.0002 9 O(17) Bbb 0.3645 -26.378 -9.412 -8.799 -0.5231 0.8523 -0.0001 Bcc 1.3488 -97.600 -34.826 -32.556 -0.0002 -0.0000 1.0000 Baa -0.1055 -10.198 -3.639 -3.402 1.0000 0.0003 -0.0001 10 Hg(199 Bbb 0.0472 4.564 1.629 1.522 -0.0003 1.0000 -0.0000 Bcc 0.0583 5.634 2.010 1.879 0.0001 0.0000 1.0000 Baa -1.4693 106.319 37.937 35.464 0.7624 0.6471 -0.0003 11 O(17) Bbb 0.0068 -0.494 -0.176 -0.165 -0.6471 0.7624 -0.0001 Bcc 1.4625 -105.825 -37.761 -35.299 0.0001 0.0003 1.0000 Baa -0.3220 -171.779 -61.295 -57.299 0.4960 0.8683 0.0003 12 H(1) Bbb 0.1551 82.767 29.533 27.608 0.8683 -0.4960 -0.0001 Bcc 0.1668 89.012 31.762 29.691 -0.0001 -0.0003 1.0000 Baa -0.3240 -172.847 -61.676 -57.656 -0.4816 0.8764 0.0002 13 H(1) Bbb 0.1503 80.209 28.621 26.755 0.8764 0.4816 -0.0001 Bcc 0.1736 92.638 33.056 30.901 0.0002 -0.0001 1.0000 Baa -0.3249 -173.328 -61.848 -57.816 0.4861 0.8739 0.0001 14 H(1) Bbb 0.1512 80.651 28.778 26.902 0.8739 -0.4861 0.0001 Bcc 0.1737 92.677 33.070 30.914 -0.0001 -0.0000 1.0000 Baa -0.3191 -170.250 -60.749 -56.789 -0.4984 0.8669 0.0000 15 H(1) Bbb 0.1535 81.904 29.226 27.320 0.8669 0.4984 0.0001 Bcc 0.1656 88.345 31.524 29.469 -0.0000 -0.0001 1.0000 Baa -0.4453 -237.576 -84.773 -79.247 0.9992 -0.0390 0.0003 16 H(1) Bbb 0.2025 108.066 38.561 36.047 0.0390 0.9992 0.0000 Bcc 0.2427 129.510 46.212 43.200 -0.0003 0.0000 1.0000 Baa -0.4795 -255.831 -91.287 -85.336 0.5839 0.8118 -0.0003 17 H(1) Bbb 0.2252 120.152 42.873 40.078 0.8118 -0.5839 0.0001 Bcc 0.2543 135.679 48.414 45.258 0.0001 0.0003 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Oct 31 18:25:57 2009, MaxMem= 6291456 cpu: 0.2 Merz-Kollman atomic radii used. Read replacement radii for each type of atom: Atom Element Radius 1 6 1.50 2 6 1.50 3 6 1.50 4 6 1.50 5 6 1.50 6 6 1.50 7 6 1.50 8 8 1.40 9 8 1.40 10 80 0.00 GetVDW: no radius for atom 10 atomic number 80. Error termination via Lnk1e in /opt/n1ge6/gaussian/tar/g03/l602.exe at Sat Oct 31 18:25:57 2009. Job cpu time: 0 days 0 hours 22 minutes 33.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1