Entering Gaussian System, Link 0=g09 Input=tmpesp.gjf Output=tmpesp.log Initial command: /opt/Chem_soft/g09/l1.exe ./Gau-19201.inp -scrdir=./ Entering Link 1 = /opt/Chem_soft/g09/l1.exe PID= 19202. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 31-Oct-2016 ****************************************** %Chk=organometallic_large_mk.chk ---------------------------------------------------------------------- #p geom=allcheck chkbas guess=(read,only) density=check nosymm prop=(p otential,read) pop=minimal ---------------------------------------------------------------------- Warning! Basis set taken from checkpoint file. 1/29=7,38=1/1; 2/12=2,15=1,40=1/2; 3/5=7,6=2,11=9,14=-4,16=1,25=1,30=1,67=1,89=1,116=-2/1,2,3; 4/5=1/1; 6/7=2,8=2,9=2,10=2,11=2,14=3,15=1,22=10,28=1/1,2; 99/5=2/99; Leave Link 1 at Mon Oct 31 19:20:17 2016, MaxMem= 0 cpu: 0.1 (Enter /opt/Chem_soft/g09/l101.exe) --- CLR --- Z-Matrix taken from the checkpoint file: organometallic_large_mk.chk Charge = 2 Multiplicity = 2 Co,0,-0.14,0.004,-0.128 Recover connectivity data from disk. NAtoms= 1 NQM= 1 NQMF= 0 NMic= 0 NMicF= 0 NTot= 1. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 59 AtmWgt= 58.9331978 NucSpn= 7 AtZEff= -15.1200000 NQMom= 42.0000000 NMagM= 4.6270000 Leave Link 101 at Mon Oct 31 19:20:17 2016, MaxMem= 33554432 cpu: 0.0 (Enter /opt/Chem_soft/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 -0.140000 0.004000 -0.128000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry Co(2+,2) Framework group OH[O(Co)] Deg. of freedom 0 Full point group OH NOp 48 Leave Link 202 at Mon Oct 31 19:20:17 2016, MaxMem= 33554432 cpu: 0.0 (Enter /opt/Chem_soft/g09/l301.exe) Basis read from chk: organometallic_large_mk.chk (6D, 10F) Pseudo-potential data read from chk file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 49 basis functions, 75 primitive gaussians, 49 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F No density basis found on file 20724. Leave Link 301 at Mon Oct 31 19:20:17 2016, MaxMem= 33554432 cpu: 0.1 (Enter /opt/Chem_soft/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 120 NPrTT= 264 LenC2= 121 LenP2D= 264. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 Leave Link 302 at Mon Oct 31 19:20:18 2016, MaxMem= 33554432 cpu: 0.2 (Enter /opt/Chem_soft/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Oct 31 19:20:18 2016, MaxMem= 33554432 cpu: 0.0 (Enter /opt/Chem_soft/g09/l401.exe) Initial guess read from the checkpoint file: organometallic_large_mk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7506 S= 0.5003 Leave Link 401 at Mon Oct 31 19:20:18 2016, MaxMem= 33554432 cpu: 0.1 (Enter /opt/Chem_soft/g09/l601.exe) Using densities on the checkpoint file. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -4.74861 -3.26528 -3.26085 -3.26085 -1.11211 Alpha occ. eigenvalues -- -1.11211 -1.11177 -1.06949 Alpha virt. eigenvalues -- -0.93023 -0.74879 -0.51568 -0.51093 -0.51093 Alpha virt. eigenvalues -- -0.27824 -0.25325 -0.25325 -0.24848 -0.24800 Alpha virt. eigenvalues -- -0.24286 -0.21073 -0.21024 -0.21024 -0.14712 Alpha virt. eigenvalues -- -0.00699 0.39639 0.39639 0.40088 0.41386 Alpha virt. eigenvalues -- 0.41677 0.63319 1.11171 1.12224 1.12224 Alpha virt. eigenvalues -- 2.62972 4.66798 4.66832 4.66832 4.67840 Alpha virt. eigenvalues -- 4.69459 4.69459 4.69637 7.47595 7.48854 Alpha virt. eigenvalues -- 7.48854 41.46952 51.88454 51.88831 51.88831 Alpha virt. eigenvalues -- 120.29537 Beta occ. eigenvalues -- -4.69079 -3.25249 -3.17526 -3.17526 -1.08562 Beta occ. eigenvalues -- -1.08562 -1.05577 Beta virt. eigenvalues -- -0.89753 -0.82224 -0.74115 -0.51520 -0.50499 Beta virt. eigenvalues -- -0.50499 -0.27652 -0.25224 -0.25224 -0.24937 Beta virt. eigenvalues -- -0.24030 -0.23322 -0.21088 -0.20868 -0.20868 Beta virt. eigenvalues -- -0.14658 -0.00522 0.40367 0.40367 0.41542 Beta virt. eigenvalues -- 0.42789 0.46017 0.63602 1.11743 1.15526 Beta virt. eigenvalues -- 1.15526 2.65920 4.69887 4.69887 4.70160 Beta virt. eigenvalues -- 4.70307 4.73310 4.77053 4.77053 7.48561 Beta virt. eigenvalues -- 7.54690 7.54690 41.52927 51.89361 51.93855 Beta virt. eigenvalues -- 51.93855 119.75806 Condensed to atoms (all electrons): 1 1 Co 15.000000 Mulliken atomic charges: 1 1 Co 2.000000 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Co 2.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Atomic-Atomic Spin Densities. 1 1 Co 1.000000 Mulliken atomic spin densities: 1 1 Co 1.000000 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 17.4084 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3449 Y= 0.0384 Z= -1.2296 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9190 YY= -6.6064 ZZ= -6.9499 XY= -0.0054 XZ= 0.1721 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0939 YY= 0.2187 ZZ= -0.1248 XY= -0.0054 XZ= 0.1721 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9587 YYY= -0.0793 ZZZ= 2.7091 XYY= 0.9249 XXY= -0.0277 XXZ= 0.8856 XZZ= 0.9730 YZZ= -0.0278 YYZ= 0.8456 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.7769 YYYY= -2.4516 ZZZZ= -3.6409 XXXY= 0.0118 XXXZ= -0.3787 YYYX= 0.0111 YYYZ= 0.0101 ZZZX= -0.3793 ZZZY= 0.0108 XXYY= -1.2149 XXZZ= -1.3570 YYZZ= -1.1937 XXYZ= 0.0035 YYXZ= -0.1184 ZZXY= 0.0039 N-N= 0.000000000000D+00 E-N=-4.888519900442D+02 KE= 1.289855002661D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Co(59) -0.00010 -0.10972 -0.03915 -0.03660 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.783290 -3.566581 1.783291 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000006 0.000000 0.000005 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.5666 -450.385 -160.709 -150.232 0.0000 1.0000 0.0000 1 Co(59) Bbb 1.7833 225.192 80.354 75.116 0.9994 0.0000 -0.0346 Bcc 1.7833 225.192 80.354 75.116 0.0346 0.0000 0.9994 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Oct 31 19:20:18 2016, MaxMem= 33554432 cpu: 0.2 (Enter /opt/Chem_soft/g09/l602.exe) ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -0.140000 0.004000 -0.128000 ESP Fit Center 2 is at -0.140000 0.004000 1.837600 ESP Fit Center 3 is at 0.842800 0.004000 1.574260 ESP Fit Center 4 is at 0.351400 0.855130 1.574260 ESP Fit Center 5 is at -0.631400 0.855130 1.574260 ESP Fit Center 6 is at -1.122800 0.004000 1.574260 ESP Fit Center 7 is at -0.631400 -0.847130 1.574260 ESP Fit Center 8 is at 0.351400 -0.847130 1.574260 ESP Fit Center 9 is at 1.562260 0.004000 0.854800 ESP Fit Center 10 is at 1.237157 1.004563 0.854800 ESP Fit Center 11 is at 0.386027 1.622945 0.854800 ESP Fit Center 12 is at -0.666027 1.622945 0.854800 ESP Fit Center 13 is at -1.517157 1.004563 0.854800 ESP Fit Center 14 is at -1.842260 0.004000 0.854800 ESP Fit Center 15 is at -1.517157 -0.996563 0.854800 ESP Fit Center 16 is at -0.666027 -1.614945 0.854800 ESP Fit Center 17 is at 0.386027 -1.614945 0.854800 ESP Fit Center 18 is at 1.237157 -0.996563 0.854800 ESP Fit Center 19 is at 1.825600 0.004000 -0.128000 ESP Fit Center 20 is at 1.562260 0.986800 -0.128000 ESP Fit Center 21 is at 0.842800 1.706260 -0.128000 ESP Fit Center 22 is at -0.140000 1.969600 -0.128000 ESP Fit Center 23 is at -1.122800 1.706260 -0.128000 ESP Fit Center 24 is at -1.842260 0.986800 -0.128000 ESP Fit Center 25 is at -2.105600 0.004000 -0.128000 ESP Fit Center 26 is at -1.842260 -0.978800 -0.128000 ESP Fit Center 27 is at -1.122800 -1.698260 -0.128000 ESP Fit Center 28 is at -0.140000 -1.961600 -0.128000 ESP Fit Center 29 is at 0.842800 -1.698260 -0.128000 ESP Fit Center 30 is at 1.562260 -0.978800 -0.128000 ESP Fit Center 31 is at 1.562260 0.004000 -1.110800 ESP Fit Center 32 is at 1.237157 1.004563 -1.110800 ESP Fit Center 33 is at 0.386027 1.622945 -1.110800 ESP Fit Center 34 is at -0.666027 1.622945 -1.110800 ESP Fit Center 35 is at -1.517157 1.004563 -1.110800 ESP Fit Center 36 is at -1.842260 0.004000 -1.110800 ESP Fit Center 37 is at -1.517157 -0.996563 -1.110800 ESP Fit Center 38 is at -0.666027 -1.614945 -1.110800 ESP Fit Center 39 is at 0.386027 -1.614945 -1.110800 ESP Fit Center 40 is at 1.237157 -0.996563 -1.110800 ESP Fit Center 41 is at 0.842800 0.004000 -1.830260 ESP Fit Center 42 is at 0.351400 0.855130 -1.830260 ESP Fit Center 43 is at -0.631400 0.855130 -1.830260 ESP Fit Center 44 is at -1.122800 0.004000 -1.830260 ESP Fit Center 45 is at -0.631400 -0.847130 -1.830260 ESP Fit Center 46 is at 0.351400 -0.847130 -1.830260 ESP Fit Center 47 is at -0.140000 0.004000 -2.093600 ESP Fit Center 48 is at -0.140000 0.004000 2.118400 ESP Fit Center 49 is at 0.834676 0.004000 1.895936 ESP Fit Center 50 is at 0.347338 0.848095 1.895936 ESP Fit Center 51 is at -0.627338 0.848095 1.895936 ESP Fit Center 52 is at -1.114676 0.004000 1.895936 ESP Fit Center 53 is at -0.627338 -0.840095 1.895936 ESP Fit Center 54 is at 0.347338 -0.840095 1.895936 ESP Fit Center 55 is at 1.616306 0.004000 1.272607 ESP Fit Center 56 is at 1.280882 1.036331 1.272607 ESP Fit Center 57 is at 0.402728 1.674346 1.272607 ESP Fit Center 58 is at -0.682728 1.674346 1.272607 ESP Fit Center 59 is at -1.560882 1.036331 1.272607 ESP Fit Center 60 is at -1.896306 0.004000 1.272607 ESP Fit Center 61 is at -1.560882 -1.028331 1.272607 ESP Fit Center 62 is at -0.682728 -1.666346 1.272607 ESP Fit Center 63 is at 0.402728 -1.666346 1.272607 ESP Fit Center 64 is at 1.280882 -1.028331 1.272607 ESP Fit Center 65 is at 2.050078 0.004000 0.371871 ESP Fit Center 66 is at 1.799218 1.021780 0.371871 ESP Fit Center 67 is at 1.104106 1.806399 0.371871 ESP Fit Center 68 is at 0.123985 2.178110 0.371871 ESP Fit Center 69 is at -0.916612 2.051759 0.371871 ESP Fit Center 70 is at -1.779297 1.456290 0.371871 ESP Fit Center 71 is at -2.266438 0.528120 0.371871 ESP Fit Center 72 is at -2.266438 -0.520120 0.371871 ESP Fit Center 73 is at -1.779297 -1.448290 0.371871 ESP Fit Center 74 is at -0.916612 -2.043759 0.371871 ESP Fit Center 75 is at 0.123985 -2.170110 0.371871 ESP Fit Center 76 is at 1.104106 -1.798399 0.371871 ESP Fit Center 77 is at 1.799218 -1.013780 0.371871 ESP Fit Center 78 is at 2.050078 0.004000 -0.627871 ESP Fit Center 79 is at 1.799218 1.021780 -0.627871 ESP Fit Center 80 is at 1.104106 1.806399 -0.627871 ESP Fit Center 81 is at 0.123985 2.178110 -0.627871 ESP Fit Center 82 is at -0.916612 2.051759 -0.627871 ESP Fit Center 83 is at -1.779297 1.456290 -0.627871 ESP Fit Center 84 is at -2.266438 0.528120 -0.627871 ESP Fit Center 85 is at -2.266438 -0.520120 -0.627871 ESP Fit Center 86 is at -1.779297 -1.448290 -0.627871 ESP Fit Center 87 is at -0.916612 -2.043759 -0.627871 ESP Fit Center 88 is at 0.123985 -2.170110 -0.627871 ESP Fit Center 89 is at 1.104106 -1.798399 -0.627871 ESP Fit Center 90 is at 1.799218 -1.013780 -0.627871 ESP Fit Center 91 is at 1.616306 0.004000 -1.528607 ESP Fit Center 92 is at 1.280882 1.036331 -1.528607 ESP Fit Center 93 is at 0.402728 1.674346 -1.528607 ESP Fit Center 94 is at -0.682728 1.674346 -1.528607 ESP Fit Center 95 is at -1.560882 1.036331 -1.528607 ESP Fit Center 96 is at -1.896306 0.004000 -1.528607 ESP Fit Center 97 is at -1.560882 -1.028331 -1.528607 ESP Fit Center 98 is at -0.682728 -1.666346 -1.528607 ESP Fit Center 99 is at 0.402728 -1.666346 -1.528607 ESP Fit Center 100 is at 1.280882 -1.028331 -1.528607 ESP Fit Center 101 is at 0.834676 0.004000 -2.151936 ESP Fit Center 102 is at 0.347338 0.848095 -2.151936 ESP Fit Center 103 is at -0.627338 0.848095 -2.151936 ESP Fit Center 104 is at -1.114676 0.004000 -2.151936 ESP Fit Center 105 is at -0.627338 -0.840095 -2.151936 ESP Fit Center 106 is at 0.347338 -0.840095 -2.151936 ESP Fit Center 107 is at -0.140000 0.004000 -2.374400 ESP Fit Center 108 is at -0.140000 0.004000 2.399200 ESP Fit Center 109 is at 0.956511 0.004000 2.148929 ESP Fit Center 110 is at 0.408255 0.953606 2.148929 ESP Fit Center 111 is at -0.688255 0.953606 2.148929 ESP Fit Center 112 is at -1.236511 0.004000 2.148929 ESP Fit Center 113 is at -0.688255 -0.945606 2.148929 ESP Fit Center 114 is at 0.408255 -0.945606 2.148929 ESP Fit Center 115 is at 1.835845 0.004000 1.447683 ESP Fit Center 116 is at 1.522186 1.072222 1.447683 ESP Fit Center 117 is at 0.680795 1.801291 1.447683 ESP Fit Center 118 is at -0.421192 1.959733 1.447683 ESP Fit Center 119 is at -1.433903 1.497244 1.447683 ESP Fit Center 120 is at -2.035809 0.560660 1.447683 ESP Fit Center 121 is at -2.035809 -0.552660 1.447683 ESP Fit Center 122 is at -1.433903 -1.489244 1.447683 ESP Fit Center 123 is at -0.421192 -1.951733 1.447683 ESP Fit Center 124 is at 0.680795 -1.793291 1.447683 ESP Fit Center 125 is at 1.522186 -1.064222 1.447683 ESP Fit Center 126 is at 2.323838 0.004000 0.434355 ESP Fit Center 127 is at 2.079841 1.073019 0.434355 ESP Fit Center 128 is at 1.396178 1.930306 0.434355 ESP Fit Center 129 is at 0.408255 2.406064 0.434355 ESP Fit Center 130 is at -0.688255 2.406064 0.434355 ESP Fit Center 131 is at -1.676178 1.930306 0.434355 ESP Fit Center 132 is at -2.359841 1.073019 0.434355 ESP Fit Center 133 is at -2.603838 0.004000 0.434355 ESP Fit Center 134 is at -2.359841 -1.065019 0.434355 ESP Fit Center 135 is at -1.676178 -1.922306 0.434355 ESP Fit Center 136 is at -0.688255 -2.398064 0.434355 ESP Fit Center 137 is at 0.408255 -2.398064 0.434355 ESP Fit Center 138 is at 1.396178 -1.922306 0.434355 ESP Fit Center 139 is at 2.079841 -1.065019 0.434355 ESP Fit Center 140 is at 2.323838 0.004000 -0.690355 ESP Fit Center 141 is at 2.079841 1.073019 -0.690355 ESP Fit Center 142 is at 1.396178 1.930306 -0.690355 ESP Fit Center 143 is at 0.408255 2.406064 -0.690355 ESP Fit Center 144 is at -0.688255 2.406064 -0.690355 ESP Fit Center 145 is at -1.676178 1.930306 -0.690355 ESP Fit Center 146 is at -2.359841 1.073019 -0.690355 ESP Fit Center 147 is at -2.603838 0.004000 -0.690355 ESP Fit Center 148 is at -2.359841 -1.065019 -0.690355 ESP Fit Center 149 is at -1.676178 -1.922306 -0.690355 ESP Fit Center 150 is at -0.688255 -2.398064 -0.690355 ESP Fit Center 151 is at 0.408255 -2.398064 -0.690355 ESP Fit Center 152 is at 1.396178 -1.922306 -0.690355 ESP Fit Center 153 is at 2.079841 -1.065019 -0.690355 ESP Fit Center 154 is at 1.835845 0.004000 -1.703683 ESP Fit Center 155 is at 1.522186 1.072222 -1.703683 ESP Fit Center 156 is at 0.680795 1.801291 -1.703683 ESP Fit Center 157 is at -0.421192 1.959733 -1.703683 ESP Fit Center 158 is at -1.433903 1.497244 -1.703683 ESP Fit Center 159 is at -2.035809 0.560660 -1.703683 ESP Fit Center 160 is at -2.035809 -0.552660 -1.703683 ESP Fit Center 161 is at -1.433903 -1.489244 -1.703683 ESP Fit Center 162 is at -0.421192 -1.951733 -1.703683 ESP Fit Center 163 is at 0.680795 -1.793291 -1.703683 ESP Fit Center 164 is at 1.522186 -1.064222 -1.703683 ESP Fit Center 165 is at 0.956511 0.004000 -2.404929 ESP Fit Center 166 is at 0.408255 0.953606 -2.404929 ESP Fit Center 167 is at -0.688255 0.953606 -2.404929 ESP Fit Center 168 is at -1.236511 0.004000 -2.404929 ESP Fit Center 169 is at -0.688255 -0.945606 -2.404929 ESP Fit Center 170 is at 0.408255 -0.945606 -2.404929 ESP Fit Center 171 is at -0.140000 0.004000 -2.655200 ESP Fit Center 172 is at -0.140000 0.004000 2.680000 ESP Fit Center 173 is at 0.934575 0.004000 2.466254 ESP Fit Center 174 is at 0.397288 0.934609 2.466254 ESP Fit Center 175 is at -0.677288 0.934609 2.466254 ESP Fit Center 176 is at -1.214575 0.004000 2.466254 ESP Fit Center 177 is at -0.677288 -0.926609 2.466254 ESP Fit Center 178 is at 0.397288 -0.926609 2.466254 ESP Fit Center 179 is at 1.845556 0.004000 1.857556 ESP Fit Center 180 is at 1.579542 0.996778 1.857556 ESP Fit Center 181 is at 0.852778 1.723542 1.857556 ESP Fit Center 182 is at -0.140000 1.989556 1.857556 ESP Fit Center 183 is at -1.132778 1.723542 1.857556 ESP Fit Center 184 is at -1.859542 0.996778 1.857556 ESP Fit Center 185 is at -2.125556 0.004000 1.857556 ESP Fit Center 186 is at -1.859542 -0.988778 1.857556 ESP Fit Center 187 is at -1.132778 -1.715542 1.857556 ESP Fit Center 188 is at -0.140000 -1.981556 1.857556 ESP Fit Center 189 is at 0.852778 -1.715542 1.857556 ESP Fit Center 190 is at 1.579542 -0.988778 1.857556 ESP Fit Center 191 is at 2.454254 0.004000 0.946575 ESP Fit Center 192 is at 2.229969 1.059178 0.946575 ESP Fit Center 193 is at 1.595895 1.931906 0.946575 ESP Fit Center 194 is at 0.661668 2.471282 0.946575 ESP Fit Center 195 is at -0.411173 2.584042 0.946575 ESP Fit Center 196 is at -1.437127 2.250690 0.946575 ESP Fit Center 197 is at -2.238795 1.528864 0.946575 ESP Fit Center 198 is at -2.677563 0.543376 0.946575 ESP Fit Center 199 is at -2.677563 -0.535376 0.946575 ESP Fit Center 200 is at -2.238795 -1.520864 0.946575 ESP Fit Center 201 is at -1.437127 -2.242690 0.946575 ESP Fit Center 202 is at -0.411173 -2.576042 0.946575 ESP Fit Center 203 is at 0.661668 -2.463282 0.946575 ESP Fit Center 204 is at 1.595895 -1.923906 0.946575 ESP Fit Center 205 is at 2.229969 -1.051178 0.946575 ESP Fit Center 206 is at 2.668000 0.004000 -0.128000 ESP Fit Center 207 is at 2.478382 1.018367 -0.128000 ESP Fit Center 208 is at 1.935137 1.895737 -0.128000 ESP Fit Center 209 is at 1.111633 2.517619 -0.128000 ESP Fit Center 210 is at 0.119090 2.800022 -0.128000 ESP Fit Center 211 is at -0.908446 2.704806 -0.128000 ESP Fit Center 212 is at -1.832198 2.244832 -0.128000 ESP Fit Center 213 is at -2.527410 1.482222 -0.128000 ESP Fit Center 214 is at -2.900188 0.519969 -0.128000 ESP Fit Center 215 is at -2.900188 -0.511969 -0.128000 ESP Fit Center 216 is at -2.527410 -1.474222 -0.128000 ESP Fit Center 217 is at -1.832198 -2.236832 -0.128000 ESP Fit Center 218 is at -0.908446 -2.696806 -0.128000 ESP Fit Center 219 is at 0.119090 -2.792022 -0.128000 ESP Fit Center 220 is at 1.111633 -2.509619 -0.128000 ESP Fit Center 221 is at 1.935137 -1.887737 -0.128000 ESP Fit Center 222 is at 2.478382 -1.010367 -0.128000 ESP Fit Center 223 is at 2.454254 0.004000 -1.202575 ESP Fit Center 224 is at 2.229969 1.059178 -1.202575 ESP Fit Center 225 is at 1.595895 1.931906 -1.202575 ESP Fit Center 226 is at 0.661668 2.471282 -1.202575 ESP Fit Center 227 is at -0.411173 2.584042 -1.202575 ESP Fit Center 228 is at -1.437127 2.250690 -1.202575 ESP Fit Center 229 is at -2.238795 1.528864 -1.202575 ESP Fit Center 230 is at -2.677563 0.543376 -1.202575 ESP Fit Center 231 is at -2.677563 -0.535376 -1.202575 ESP Fit Center 232 is at -2.238795 -1.520864 -1.202575 ESP Fit Center 233 is at -1.437127 -2.242690 -1.202575 ESP Fit Center 234 is at -0.411173 -2.576042 -1.202575 ESP Fit Center 235 is at 0.661668 -2.463282 -1.202575 ESP Fit Center 236 is at 1.595895 -1.923906 -1.202575 ESP Fit Center 237 is at 2.229969 -1.051178 -1.202575 ESP Fit Center 238 is at 1.845556 0.004000 -2.113556 ESP Fit Center 239 is at 1.579542 0.996778 -2.113556 ESP Fit Center 240 is at 0.852778 1.723542 -2.113556 ESP Fit Center 241 is at -0.140000 1.989556 -2.113556 ESP Fit Center 242 is at -1.132778 1.723542 -2.113556 ESP Fit Center 243 is at -1.859542 0.996778 -2.113556 ESP Fit Center 244 is at -2.125556 0.004000 -2.113556 ESP Fit Center 245 is at -1.859542 -0.988778 -2.113556 ESP Fit Center 246 is at -1.132778 -1.715542 -2.113556 ESP Fit Center 247 is at -0.140000 -1.981556 -2.113556 ESP Fit Center 248 is at 0.852778 -1.715542 -2.113556 ESP Fit Center 249 is at 1.579542 -0.988778 -2.113556 ESP Fit Center 250 is at 0.934575 0.004000 -2.722254 ESP Fit Center 251 is at 0.397288 0.934609 -2.722254 ESP Fit Center 252 is at -0.677288 0.934609 -2.722254 ESP Fit Center 253 is at -1.214575 0.004000 -2.722254 ESP Fit Center 254 is at -0.677288 -0.926609 -2.722254 ESP Fit Center 255 is at 0.397288 -0.926609 -2.722254 ESP Fit Center 256 is at -0.140000 0.004000 -2.936000 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -20.482317 2 Fit 0.537808 3 Fit 0.535629 4 Fit 0.536744 5 Fit 0.536744 6 Fit 0.535629 7 Fit 0.536744 8 Fit 0.536744 9 Fit 0.535629 10 Fit 0.535996 11 Fit 0.541666 12 Fit 0.541666 13 Fit 0.535996 14 Fit 0.535629 15 Fit 0.535996 16 Fit 0.541666 17 Fit 0.541666 18 Fit 0.535996 19 Fit 0.537808 20 Fit 0.537394 21 Fit 0.543262 22 Fit 0.549543 23 Fit 0.543262 24 Fit 0.537394 25 Fit 0.537808 26 Fit 0.537394 27 Fit 0.543262 28 Fit 0.549543 29 Fit 0.543262 30 Fit 0.537394 31 Fit 0.535629 32 Fit 0.535996 33 Fit 0.541666 34 Fit 0.541666 35 Fit 0.535996 36 Fit 0.535629 37 Fit 0.535996 38 Fit 0.541666 39 Fit 0.541666 40 Fit 0.535996 41 Fit 0.535629 42 Fit 0.536744 43 Fit 0.536744 44 Fit 0.535629 45 Fit 0.536744 46 Fit 0.536744 47 Fit 0.537808 48 Fit 0.470223 49 Fit 0.469289 50 Fit 0.469952 51 Fit 0.469952 52 Fit 0.469289 53 Fit 0.469952 54 Fit 0.469952 55 Fit 0.468770 56 Fit 0.469354 57 Fit 0.472062 58 Fit 0.472062 59 Fit 0.469354 60 Fit 0.468770 61 Fit 0.469354 62 Fit 0.472062 63 Fit 0.472062 64 Fit 0.469354 65 Fit 0.469935 66 Fit 0.470065 67 Fit 0.472979 68 Fit 0.476925 69 Fit 0.475316 70 Fit 0.471030 71 Fit 0.469893 72 Fit 0.469893 73 Fit 0.471030 74 Fit 0.475316 75 Fit 0.476925 76 Fit 0.472979 77 Fit 0.470065 78 Fit 0.469935 79 Fit 0.470065 80 Fit 0.472979 81 Fit 0.476925 82 Fit 0.475316 83 Fit 0.471030 84 Fit 0.469893 85 Fit 0.469893 86 Fit 0.471030 87 Fit 0.475316 88 Fit 0.476925 89 Fit 0.472979 90 Fit 0.470065 91 Fit 0.468770 92 Fit 0.469354 93 Fit 0.472062 94 Fit 0.472062 95 Fit 0.469354 96 Fit 0.468770 97 Fit 0.469354 98 Fit 0.472062 99 Fit 0.472062 100 Fit 0.469354 101 Fit 0.469289 102 Fit 0.469952 103 Fit 0.469952 104 Fit 0.469289 105 Fit 0.469952 106 Fit 0.469952 107 Fit 0.470223 108 Fit 0.417920 109 Fit 0.417397 110 Fit 0.417917 111 Fit 0.417918 112 Fit 0.417397 113 Fit 0.417918 114 Fit 0.417917 115 Fit 0.417107 116 Fit 0.417542 117 Fit 0.419199 118 Fit 0.419875 119 Fit 0.418267 120 Fit 0.417193 121 Fit 0.417193 122 Fit 0.418267 123 Fit 0.419875 124 Fit 0.419199 125 Fit 0.417542 126 Fit 0.417759 127 Fit 0.417987 128 Fit 0.419715 129 Fit 0.422317 130 Fit 0.422317 131 Fit 0.419715 132 Fit 0.417987 133 Fit 0.417759 134 Fit 0.417987 135 Fit 0.419715 136 Fit 0.422317 137 Fit 0.422317 138 Fit 0.419715 139 Fit 0.417987 140 Fit 0.417759 141 Fit 0.417987 142 Fit 0.419715 143 Fit 0.422317 144 Fit 0.422317 145 Fit 0.419715 146 Fit 0.417987 147 Fit 0.417759 148 Fit 0.417987 149 Fit 0.419715 150 Fit 0.422317 151 Fit 0.422317 152 Fit 0.419715 153 Fit 0.417987 154 Fit 0.417107 155 Fit 0.417542 156 Fit 0.419199 157 Fit 0.419875 158 Fit 0.418267 159 Fit 0.417193 160 Fit 0.417193 161 Fit 0.418267 162 Fit 0.419875 163 Fit 0.419199 164 Fit 0.417542 165 Fit 0.417397 166 Fit 0.417918 167 Fit 0.417917 168 Fit 0.417397 169 Fit 0.417917 170 Fit 0.417918 171 Fit 0.417920 172 Fit 0.376159 173 Fit 0.375906 174 Fit 0.376222 175 Fit 0.376222 176 Fit 0.375906 177 Fit 0.376222 178 Fit 0.376222 179 Fit 0.375653 180 Fit 0.375929 181 Fit 0.376769 182 Fit 0.377333 183 Fit 0.376769 184 Fit 0.375929 185 Fit 0.375653 186 Fit 0.375929 187 Fit 0.376769 188 Fit 0.377333 189 Fit 0.376769 190 Fit 0.375929 191 Fit 0.375906 192 Fit 0.376124 193 Fit 0.377111 194 Fit 0.378594 195 Fit 0.379033 196 Fit 0.377875 197 Fit 0.376500 198 Fit 0.375951 199 Fit 0.375951 200 Fit 0.376500 201 Fit 0.377875 202 Fit 0.379033 203 Fit 0.378594 204 Fit 0.377111 205 Fit 0.376124 206 Fit 0.376159 207 Fit 0.376317 208 Fit 0.377160 209 Fit 0.378784 210 Fit 0.379987 211 Fit 0.379542 212 Fit 0.377923 213 Fit 0.376620 214 Fit 0.376190 215 Fit 0.376190 216 Fit 0.376620 217 Fit 0.377923 218 Fit 0.379542 219 Fit 0.379987 220 Fit 0.378784 221 Fit 0.377160 222 Fit 0.376317 223 Fit 0.375906 224 Fit 0.376124 225 Fit 0.377111 226 Fit 0.378594 227 Fit 0.379033 228 Fit 0.377875 229 Fit 0.376500 230 Fit 0.375951 231 Fit 0.375951 232 Fit 0.376500 233 Fit 0.377875 234 Fit 0.379033 235 Fit 0.378594 236 Fit 0.377111 237 Fit 0.376124 238 Fit 0.375653 239 Fit 0.375929 240 Fit 0.376769 241 Fit 0.377333 242 Fit 0.376769 243 Fit 0.375929 244 Fit 0.375653 245 Fit 0.375929 246 Fit 0.376769 247 Fit 0.377333 248 Fit 0.376769 249 Fit 0.375929 250 Fit 0.375906 251 Fit 0.376222 252 Fit 0.376222 253 Fit 0.375906 254 Fit 0.376222 255 Fit 0.376222 256 Fit 0.376159 ----------------------------------------------------------------- Leave Link 602 at Mon Oct 31 19:20:18 2016, MaxMem= 33554432 cpu: 0.0 (Enter /opt/Chem_soft/g09/l9999.exe) This type of calculation cannot be archived. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 31 19:20:18 2016.