ࡱ> yxxx  !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwxz{|}~Root EntryHp$JK%@Moleculesp'I%K%DocumentSheet p'I%`I% !"#$%&'()*+,-./23456789:;<=>?@ABCDEFGHIJKLMOPQRST@LabelM001M001P??# Verbose Mode: 1 # new Keys: 'OPT MP2 6-31G* 6-31G(D,P) ' # old Keys: '' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '' (0) # wavefn : '' (0) # IRS : 0 # product#:TitlesLabelsCalculatorSheetDataM0001  Hp$Jp'I%K%MoleculeRules  Commands  5 # Avail RAM: 156.63 Mb # Descriptor: OPT MP2 | PROP # Unix : run. ? mech qchem semiP prop #BEGIN PCtalk RunInitializeJob OPT MP2 6-31G* 6-31G(D,P) EndStep RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete CopyArchiveToPreviousArchive RunQChem OPT MP2 6-31G* 6-31G(D,P) EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT MP2 6-31G* 6-31G(D,P) EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] unSe OPT MP2 6-31G* 6-31G(D,P) M001 0 1 1 -0.000000000 0.000000074 -0.019769187 6 -0.000000000 0.000000057 1.066960815 6 0.000000000 0.000000016 3.856612646 6 0.000000000 -1.207954630 1.764373755 6 -0.000000000 1.207954724 1.764373790 6 -0.000000000 1.207954703 3.159199706 6 0.000000000 -1.207954650 3.159199670 1 0.000000000 -2.149090410 1.221008740 1 -0.000000000 2.149090521 1.221008803 1 -0.000000000 2.149090484 3.702564721 1 0.000000Input Geometry Calculations 0+Graphics I/I%I/I%000 -2.149090447 3.702564657 1 0.000000000 0.000000000 4.943342648 ENDCART ATOMLABELS "H1" "C1" "C4" "C2" "C6" "C5" "C3" "H2" "H6" "H5" "H3" "H4" ENDATOMLABELS HESSIAN 13 3 3 3 3 3 3 13 13 13 13 13 1 2 1 2 5 5 5 6 5 3 6 5 3 7 5 4 7 5 2 4 5 6 10 1 7 11 1 3 12 1 4 8 1 5 9 1 ENDHESS BEGINPROPIN ENDPROPIN 6 5 H Ph1H1<4_>1C1 <4,XрE?1C4 sʅ63uKQ> W@1C2 FS9:;S|_:?1C6  FSD7&US?:?1C5 FS\OS? ~ F @1C3 FS9hAS z F @1H2gUV19j#PV1Lu@?1H6ѿgUV1^V1@(@?1H5gUV1)uZV1@@ڞ @1H3ɿgUV19UV1P8ڞ @1H4:(@(6@nS=u@ Bond0 Bond1 Bond2 Bond3 Bond4 Bond5 Bond6 Bond7  Bond8  Bond9  Bond10 Bond11 /Cycle1!!!!!!Bond7+OPT MP2 6-31G* 6-31G(D,P)Bond9 Spartan '04 Mechanics Program: (PC/x86) Release 121 Reason for exit: Successful completion QmMm CPU Time : 000:00:00.3 QmMm Wall Time: 000:00:00.6 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RMP2(FC) Basis set: 6-31G(D,P) Number of shells: 42 Number of basis functions: 120 SCF model: A restricted Hartree-Fock SCF calculation Output1Output2|ArchiveQPropertyArchive 2will be performed using Pulay DIIS extrapolation Correlation model: A MP2 calculation will be performed Optimization: Step Energy Max Grad. Max Dist. 1 -231.5053151 0.007680 0.022582 2 -231.5053878 0.001411 0.003171 3 -231.5053909 0.000352 0.000822 4 -231.5053909 0.000043 0.000100 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:07:09.6 Quantum Mechanics Program Wall Time: 000:08:47.9 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -0.836 Memory Used: 358.71 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.6 Spartan '04 Properties Program: (PC/x86) Release 121 All calculations using Post-HF corrected density matrix Reason for exit: Successful completion Properties Program CPU Time : 000:00:01.2 Properties Program Wall Time: 000:00:01.5 UNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeUNormal exit from: C:\PROGRAM FI Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 1 1 0 0 -2.4815559173 6 0 0 -1.3948259153 6 -5.29177249E-015 0 1.3948259153 6 -1.2079546765 0 -0.69741295767 6 1.2079546765 0 -0.69741295767 6 1.2079546765 0 0.69741295767 6 -1.2079546765 0 0.69741295767 1 -2.1490904653 0 -1.2407779587 1 2.1490904653 0 -1.2407779587 1 2.1490904653 0 1.2407779587 1 -2.1490904653 0 1.2407779587 1 -5.29177249E-015 0 2.4815559173 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF CORRELATION MP2 N_FROZEN_CORE 6 BASIS 6-31G(d) BASIS 6-31G(D,P) GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Querying system for available memory ... MEM_TOTAL 152 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... CORRELATION MP2 ... N_FROZEN_CORE 6 ... BASIS 6-31G(d) ... BASIS 6-31G(D,P) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 152 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Thu Dec 21 16:49:17 2006 # ##################################################### Requested basis set is 6-31G(d,p) There are 42 shells and 120 basis functions ##################################################### # Entering gesman.exe on Thu Dec 21 16:49:21 2006 # ##################################################### Smallest overlap matrix eigenvalue = 5.14E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Thu Dec 21 16:49:22 2006 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -233.0738809428 7.16E-002 2 -230.6516528241 4.72E-003 3 -230.7086190380 1.21E-003 4 -230.7126419725 3.47E-004 5 -230.7128604352 3.71E-005 6 -230.7128650735 5.45E-006 7 -230.7128651736 1.02E-006 8 -230.7128651772 9.49E-008 Convergence criterion met --------------------------------------- SCF time: CPU 6.03 s wall 9063.00 s #################################################### # Entering cdman.exe on Thu Dec 21 16:49:31 2006 # #################################################### +++F6+++ Components of the MP2 correlation energy: aaaa correlation energy = -0.1017170992 au abab correlation energy = -0.5890157022 au bbbb correlation energy = -0.1017170992 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.7924499005 au MP2 total energy = -231.5053150777 au Entering Z-vector solver. 1 0 1 0.000320 0.000320 2 0 1 0.000053 0.000053 3 0 1 0.000009 0.000009 4 1 0 0.000000 0.000000 Roots Converged ---F6--- ##################################################### # Entering anlman.exe on Thu Dec 21 16:51:41 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.119894 2 C -0.119894 3 C -0.119894 4 C -0.119894 5 C -0.119894 6 C -0.119894 7 C -0.119894 8 H 0.119894 9 H 0.119894 10 H 0.119894 11 H 0.119894 12 H 0.119894 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -31.9056 XY 0.0000 YY -31.9056 XZ 0.0000 YZ 0.0000 ZZ -39.0411 Traceless Quadrupole Moments (Debye-Ang) QXX 7.1355 QYY 7.1355 QZZ -14.2710 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -273.2936 XXXY 0.0000 XXYY -91.0979 XYYY 0.0000 YYYY -273.2936 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -61.3850 XYZZ 0.0000 YYZZ -61.3850 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -40.9645 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 486.4647 XXXY 0.0000 XXXZ 0.0000 XXYY 162.1549 XXYZ 0.0000 XXZZ -648.6196 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 486.4647 YYYZ 0.0000 YYZZ -648.6196 YZZZ 0.0000 ZZZZ 1297.2392 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Thu Dec 21 16:51:41 2006 # ##################################################### DrvMan is completing analytic gradient of the MP2 energy MP2 relaxed dipole moment 1 1 0.0000000 2 -0.0000000 3 0.0000000 MP2 energy read as -231.505315 Full Analytical Gradient of MP2 Energy 1 2 3 4 5 1 0.00281530 -0.00422385 0.00422385 -0.00211192 -0.00211192 2 -0.00000000 0.00000000 0.00000000 -0.00365796 0.00365796 3 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 6 7 8 9 10 1 0.00211192 0.00211192 0.00140765 0.00140765 -0.00140765 2 0.00365796 -0.00365796 0.00243812 -0.00243812 -0.00243812 3 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 12 1 -0.00140765 -0.00281530 2 0.00243812 -0.00000000 3 0.00000000 0.00000000 Gradient time: CPU 0.09 s wall 210.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Thu Dec 21 16:51:42 2006 # ##################################################### ##################################################### # Entering fldman.exe on Thu Dec 21 16:51:42 2006 # ##################################################### Requested basis set is 6-31G(d,p) There are 42 shells and 120 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Thu Dec 21 16:51:43 2006 # ##################################################### Smallest overlap matrix eigenvalue = 5.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Thu Dec 21 16:51:43 2006 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -230.7159088716 3.33E-004 2 -230.7129246625 5.26E-005 3 -230.7129293557 1.88E-005 4 -230.7129299469 2.84E-006 5 -230.7129299718 5.74E-007 6 -230.7129299728 9.20E-008 Convergence criterion met --------------------------------------- SCF time: CPU 3.43 s wall 3475.00 s #################################################### # Entering cdman.exe on Thu Dec 21 16:51:47 2006 # #################################################### +++F6+++ Components of the MP2 correlation energy: aaaa correlation energy = -0.1017109204 au abab correlation energy = -0.5890360200 au bbbb correlation energy = -0.1017109204 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.7924578608 au MP2 total energy = -231.5053878337 au Entering Z-vector solver. 1 0 1 0.000320 0.000320 2 0 1 0.000053 0.000053 3 0 1 0.000009 0.000009 4 1 0 0.000000 0.000000 Roots Converged ---F6--- ##################################################### # Entering anlman.exe on Thu Dec 21 16:53:48 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.119896 2 C -0.119896 3 C -0.119896 4 C -0.119896 5 C -0.119896 6 C -0.119896 7 C -0.119896 8 H 0.119896 9 H 0.119896 10 H 0.119896 11 H 0.119896 12 H 0.119896 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -31.8781 XY 0.0000 YY -31.8781 XZ 0.0000 YZ 0.0000 ZZ -39.0376 Traceless Quadrupole Moments (Debye-Ang) QXX 7.1595 QYY 7.1595 QZZ -14.3190 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -273.3836 XXXY 0.0000 XXYY -91.1279 XYYY 0.0000 YYYY -273.3836 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -61.3862 XYZZ 0.0000 YYZZ -61.3862 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -40.9745 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 485.6332 XXXY 0.0000 XXXZ 0.0000 XXYY 161.8777 XXYZ 0.0000 XXZZ -647.5109 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 485.6331 YYYZ 0.0000 YYZZ -647.5109 YZZZ 0.0000 ZZZZ 1295.0217 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Thu Dec 21 16:53:48 2006 # ##################################################### DrvMan is completing analytic gradient of the MP2 energy MP2 relaxed dipole moment 1 1 0.0000000 2 0.0000000 3 0.0000000 MP2 energy read as -231.505388 Full Analytical Gradient of MP2 Energy 1 2 3 4 5 1 -0.00028087 0.00092196 -0.00092196 0.00046098 0.00046098 2 -0.00000000 -0.00000000 -0.00000000 0.00079844 -0.00079844 3 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 6 7 8 9 10 1 -0.00046098 -0.00046098 -0.00014044 -0.00014044 0.00014044 2 -0.00079844 0.00079844 -0.00024324 0.00024324 0.00024324 3 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 11 12 1 0.00014044 0.00028087 2 -0.00024324 -0.00000000 3 -0.00000000 0.00000000 Gradient time: CPU 0.11 s wall 110.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Thu Dec 21 16:53:49 2006 # ##################################################### ##################################################### # Entering fldman.exe on Thu Dec 21 16:53:49 2006 # ##################################################### Requested basis set is 6-31G(d,p) There are 42 shells and 120 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Thu Dec 21 16:53:50 2006 # ##################################################### Smallest overlap matrix eigenvalue = 5.17E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Thu Dec 21 16:53:50 2006 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -230.7150126511 7.14E-005 2 -230.7130138259 1.38E-005 3 -230.7130141367 5.60E-006 4 -230.7130141874 4.39E-007 5 -230.7130141879 4.90E-008 Convergence criterion met --------------------------------------- SCF time: CPU 2.84 s wall 2944.00 s #################################################### # Entering cdman.exe on Thu Dec 21 16:53:54 2006 # #################################################### +++F6+++ Components of the MP2 correlation energy: aaaa correlation energy = -0.1017087136 au abab correlation energy = -0.5889592365 au bbbb correlation energy = -0.1017087136 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.7923766637 au MP2 total energy = -231.5053908516 au Entering Z-vector solver. 1 0 1 0.000320 0.000320 2 0 1 0.000053 0.000053 3 0 1 0.000009 0.000009 4 1 0 0.000000 0.000000 Roots Converged ---F6--- ##################################################### # Entering anlman.exe on Thu Dec 21 16:55:57 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.119869 2 C -0.119869 3 C -0.119869 4 C -0.119869 5 C -0.119869 6 C -0.119869 7 C -0.119869 8 H 0.119869 9 H 0.119869 10 H 0.119869 11 H 0.119869 12 H 0.119869 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -31.8833 XY 0.0000 YY -31.8833 XZ 0.0000 YZ 0.0000 ZZ -39.0300 Traceless Quadrupole Moments (Debye-Ang) QXX 7.1466 QYY 7.1466 QZZ -14.2933 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -273.2115 XXXY 0.0000 XXYY -91.0705 XYYY 0.0000 YYYY -273.2115 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -61.3407 XYZZ 0.0000 YYZZ -61.3407 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -40.9587 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 484.8651 XXXY 0.0000 XXXZ 0.0000 XXYY 161.6217 XXYZ 0.0000 XXZZ -646.4868 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 484.8651 YYYZ 0.0000 YYZZ -646.4868 YZZZ 0.0000 ZZZZ 1292.9736 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Thu Dec 21 16:55:57 2006 # ##################################################### DrvMan is completing analytic gradient of the MP2 energy MP2 relaxed dipole moment 1 1 0.0000000 2 -0.0000000 3 0.0000000 MP2 energy read as -231.505391 Full Analytical Gradient of MP2 Energy 1 2 3 4 5 1 -0.00006114 -0.00006994 0.00006994 -0.00003497 -0.00003497 2 0.00000000 -0.00000000 0.00000000 -0.00006057 0.00006057 3 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 6 7 8 9 10 1 0.00003497 0.00003497 -0.00003057 -0.00003057 0.00003057 2 0.00006057 -0.00006057 -0.00005295 0.00005295 0.00005295 3 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 11 12 1 0.00003057 0.00006114 2 -0.00005295 0.00000000 3 0.00000000 0.00000000 Gradient time: CPU 0.10 s wall 100.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Thu Dec 21 16:55:57 2006 # ##################################################### ##################################################### # Entering fldman.exe on Thu Dec 21 16:55:58 2006 # ##################################################### Requested basis set is 6-31G(d,p) There are 42 shells and 120 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Thu Dec 21 16:55:58 2006 # ##################################################### Smallest overlap matrix eigenvalue = 5.17E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Thu Dec 21 16:55:59 2006 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -230.7122381838 1.14E-005 2 -230.7129899511 2.25E-006 3 -230.7129899612 9.62E-007 4 -230.7129899628 9.51E-008 Convergence criterion met --------------------------------------- SCF time: CPU 2.36 s wall 2443.00 s #################################################### # Entering cdman.exe on Thu Dec 21 16:56:02 2006 # #################################################### +++F6+++ Components of the MP2 correlation energy: aaaa correlation energy = -0.1017096599 au abab correlation energy = -0.5889816441 au bbbb correlation energy = -0.1017096599 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.7924009639 au MP2 total energy = -231.5053909266 au Entering Z-vector solver. 1 0 1 0.000320 0.000320 2 0 1 0.000053 0.000053 3 0 1 0.000009 0.000009 4 1 0 0.000000 0.000000 Roots Converged ---F6--- ##################################################### # Entering anlman.exe on Thu Dec 21 16:58:01 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.119878 2 C -0.119878 3 C -0.119878 4 C -0.119878 5 C -0.119878 6 C -0.119878 7 C -0.119878 8 H 0.119878 9 H 0.119878 10 H 0.119878 11 H 0.119878 12 H 0.119878 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -31.8830 XY 0.0000 YY -31.8830 XZ 0.0000 YZ 0.0000 ZZ -39.0325 Traceless Quadrupole Moments (Debye-Ang) QXX 7.1495 QYY 7.1495 QZZ -14.2989 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -273.2596 XXXY 0.0000 XXYY -91.0865 XYYY 0.0000 YYYY -273.2596 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -61.3545 XYZZ 0.0000 YYZZ -61.3545 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -40.9630 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 485.1403 XXXY 0.0000 XXXZ 0.0000 XXYY 161.7134 XXYZ 0.0000 XXZZ -646.8537 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 485.1403 YYYZ 0.0000 YYZZ -646.8537 YZZZ 0.0000 ZZZZ 1293.7075 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Thu Dec 21 16:58:02 2006 # ##################################################### DrvMan is completing analytic gradient of the MP2 energy MP2 relaxed dipole moment 1 1 0.0000000 2 0.0000000 3 -0.0000000 MP2 energy read as -231.505391 Full Analytical Gradient of MP2 Energy 1 2 3 4 5 1 0.00001983 -0.00001142 0.00001142 -0.00000571 -0.00000571 2 0.00000000 0.00000000 -0.00000000 -0.00000989 0.00000989 3 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 6 7 8 9 10 1 0.00000571 0.00000571 0.00000992 0.00000992 -0.00000992 2 0.00000989 -0.00000989 0.00001718 -0.00001718 -0.00001718 3 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 11 12 1 -0.00000992 -0.00001983 2 0.00001718 -0.00000000 3 -0.00000000 -0.00000000 Gradient time: CPU 0.09 s wall 90.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Thu Dec 21 16:58:02 2006 # ##################################################### ##################################################### # Entering anlman.exe on Thu Dec 21 16:58:02 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.119878 2 C -0.119878 3 C -0.119878 4 C -0.119878 5 C -0.119878 6 C -0.119878 7 C -0.119878 8 H 0.119878 9 H 0.119878 10 H 0.119878 11 H 0.119878 12 H 0.119878 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -31.8830 XY 0.0000 YY -31.8830 XZ 0.0000 YZ 0.0000 ZZ -39.0325 Traceless Quadrupole Moments (Debye-Ang) QXX 7.1495 QYY 7.1495 QZZ -14.2989 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -273.2596 XXXY 0.0000 XXYY -91.0865 XYYY 0.0000 YYYY -273.2596 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -61.3545 XYZZ 0.0000 YYZZ -61.3545 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -40.9630 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 485.1403 XXXY 0.0000 XXXZ 0.0000 XXYY 161.7134 XXYZ 0.0000 XXZZ -646.8537 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 485.1403 YYYZ 0.0000 YYZZ -646.8537 YZZZ 0.0000 ZZZZ 1293.7075 ----------------------------------------------------------------- ---F6--- Total job wall time: 5.3e+005 s External AB INITIO PROGRAM: converted archive file Jobname.Temp 12 120 42 96 0 1 120 0 RMP2(FC) 6-31G(d,p) OPT GEOMETRY 1 4.6846911 0.0000000 0.0000000 6 2.6386190 0.0000000 0.0000000 6 -2.6386190 0.0000000 0.0000000 6 1.3193095 2.2851111 0.0000000 6 1.3193095 -2.2851111 0.0000000 6 -1.3193095 -2.2851111 0.0000000 6 -1.3193095 2.2851111 0.0000000 1 2.3423456 4.0570615 0.0000000 1 2.3423456 -4.0570615 0.0000000 1 -2.3423456 -4.0570615 0.0000000 1 -2.3423456 4.0570615 0.0000000 1 -4.6846911 0.0000000 0.0000000 BASIS 0 3 1 1 0 0 1 4 1 0 1 1 5 1 1 0 6 6 2 0 1 3 12 2 0 1 1 15 2 0 2 1 16 2 0 0 6 17 3 0 1 3 23 3 0 1 1 26 3 0 2 1 27 3 0 0 6 28 4 0 1 3 34 4 0 1 1 37 4 0 2 1 38 4 0 0 6 39 5 0 1 3 45 5 0 1 1 48 5 0 2 1 49 5 0 0 6 50 6 0 1 3 56 6 0 1 1 59 6 0 2 1 60 6 0 0 6 61 7 0 1 3 67 7 0 1 1 70 7 0 2 1 71 7 0 0 3 72 8 0 0 1 75 8 0 1 1 76 8 1 0 3 77 9 0 0 1 80 9 0 1 1 81 9 1 0 3 82 10 0 0 1 85 10 0 1 1 86 10 1 0 3 87 11 0 0 1 90 11 0 1 1 91 11 1 0 3 92 12 0 0 1 95 12 0 1 1 96 12 1 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1000000000D+000 0.0000000000D+000 1.6057611427D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 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4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1000000000D+000 0.0000000000D+000 1.6057611427D+000 0.0000000000D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1000000000D+000 0.0000000000D+000 1.6057611427D+000 0.0000000000D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1000000000D+000 0.0000000000D+000 1.6057611427D+000 0.0000000000D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1000000000D+000 0.0000000000D+000 1.6057611427D+000 0.0000000000D+000 0.0000000000D+000 ENERGY -2.3071298996D+002 -2.3150539093D+002 WAVEFUNC 6-31G(d,p) QCHEM -1.1233580885D+001 -1.1233028603D+001 -1.1233028602D+001 -1.1231840208D+001 -1.1231840207D+001 -1.1231266094D+001 -1.1416453974D+000 -1.0074104253D+000 -1.0074104249D+000 -8.1705713846D-001 -8.1705713833D-001 -7.0170493596D-001 -6.3895125324D-001 -6.0987584088D-001 -5.8092839615D-001 -5.8092839549D-001 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0.0000000000D+000 -2.9077510323D-005 9.8036713862D-005 0.0000000000D+000 6.0114641493D-003 -1.8323862375D-002 0.0000000000D+000 -1.2729742094D-002 2.7446865100D-002 0.0000000000D+000 4.2968443720D-005 -1.7309587237D-004 0.0000000000D+000 -1.1414155144D-004 -8.4004365342D-005 0.0000000000D+000 -1.2409976171D-001 1.0921957025D-001 0.0000000000D+000 -2.4765348037D-003 -1.4463577942D-003 0.0000000000D+000 -8.2805135539D-004 1.4802360638D-003 0.0000000000D+000 8.7553223006D-004 1.4463577942D-003 0.0000000000D+000 1.3361747406D-001 2.9436958140D-003 1.1043721211D-005 0.0000000000D+000 -1.3311611231D-004 -1.2224313163D-004 0.0000000000D+000 1.6626624630D-002 -1.7996910173D-002 0.0000000000D+000 -7.5036219058D-003 7.4429607033D-004 0.0000000000D+000 -1.7309587234D-004 2.4284234072D-004 0.0000000000D+000 1.4714846090D-004 -3.7179090518D-005 0.0000000000D+000 1.0921957025D-001 -2.5021565827D-001 0.0000000000D+000 1.4463577942D-003 2.7559161868D-003 0.0000000000D+000 1.4802360638D-003 -2.5372807353D-003 0.0000000000D+000 -1.4463577942D-003 -2.5824218054D-003 0.0000000000D+000 -1.1889536580D-001 2.7090601695D-001 0.0000000000D+000 0.0000000000D+000 4.0477168265D-005 0.0000000000D+000 0.0000000000D+000 5.4531909533D-003 0.0000000000D+000 0.0000000000D+000 8.9444890081D-003 0.0000000000D+000 0.0000000000D+000 8.9444890081D-003 0.0000000000D+000 0.0000000000D+000 -5.6968504812D-005 0.0000000000D+000 0.0000000000D+000 5.4531909533D-003 0.0000000000D+000 0.0000000000D+000 -4.5934560763D-002 0.0000000000D+000 0.0000000000D+000 -6.8027560966D-003 0.0000000000D+000 0.0000000000D+000 2.6563334574D-005 0.0000000000D+000 0.0000000000D+000 4.0477168265D-005 0.0000000000D+000 0.0000000000D+000 3.0694163867D-002 -3.3918954249D-003 0.0000000000D+000 0.0000000000D+000 3.4277928927D-004 0.0000000000D+000 0.0000000000D+000 -3.1327360655D-001 0.0000000000D+000 0.0000000000D+000 -8.3761901152D-005 1.6468816033D-004 0.0000000000D+000 -8.3761901144D-005 -1.6468816028D-004 0.0000000000D+000 -1.1259891091D-002 -6.6550030336D-003 0.0000000000D+000 -1.1259891091D-002 6.6550030337D-003 0.0000000000D+000 -1.7179332964D-003 -2.9436958140D-003 0.0000000000D+000 -1.7179332964D-003 2.9436958140D-003 0.0000000000D+000 1.4478034391D-003 3.7120755350D-003 0.0000000000D+000 1.4478034391D-003 -3.7120755350D-003 0.0000000000D+000 3.3955028840D-001 0.0000000000D+000 2.6563334508D-005 0.0000000000D+000 0.0000000000D+000 -5.6968504781D-005 0.0000000000D+000 0.0000000000D+000 -6.1041813424D-002 0.0000000000D+000 -6.6464666077D-005 -6.7558740768D-005 0.0000000000D+000 6.6464666076D-005 -6.7558740765D-005 0.0000000000D+000 2.8295483972D-002 -7.2555493271D-004 0.0000000000D+000 -2.8295483972D-002 -7.2555493272D-004 0.0000000000D+000 -5.0980225763D-005 1.1043721208D-005 0.0000000000D+000 5.0980225762D-005 1.1043721211D-005 0.0000000000D+000 8.1935994677D-004 -1.1684220561D-003 0.0000000000D+000 -8.1935994677D-004 -1.1684220561D-003 0.0000000000D+000 0.0000000000D+000 6.4973202611D-002 0.0000000000D+000 0.0000000000D+000 2.6563334574D-005 0.0000000000D+000 0.0000000000D+000 -5.6968504812D-005 0.0000000000D+000 0.0000000000D+000 -4.5934560763D-002 0.0000000000D+000 0.0000000000D+000 5.4531909533D-003 0.0000000000D+000 0.0000000000D+000 5.4531909533D-003 0.0000000000D+000 0.0000000000D+000 8.9444890081D-003 0.0000000000D+000 0.0000000000D+000 8.9444890081D-003 0.0000000000D+000 0.0000000000D+000 4.0477168265D-005 0.0000000000D+000 0.0000000000D+000 4.0477168265D-005 0.0000000000D+000 0.0000000000D+000 -6.8027560966D-003 0.0000000000D+000 0.0000000000D+000 -6.8027560966D-003 0.0000000000D+000 0.0000000000D+000 3.0694163867D-002 GEOMETRY2 1 4.68469110166000 0.00000000000000 0.00000000000000 6 2.63861902157000 0.00000000000000 0.00000000000000 6 -2.63861902157000 0.00000000000000 0.00000000000000 6 1.31930951079000 2.28511110359000 0.00000000000000 6 1.31930951079000 -2.28511110359000 0.00000000000000 6 -1.31930951079000 -2.28511110359000 0.00000000000000 6 -1.31930951079000 2.28511110359000 0.00000000000000 1 2.34234555083000 4.05706150292000 0.00000000000000 1 2.34234555083000 -4.05706150292000 0.00000000000000 1 -2.34234555083000 -4.05706150292000 0.00000000000000 1 -2.34234555083000 4.05706150292000 0.00000000000000 1 -4.68469110166000 0.00000000000000 0.00000000000000 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "MP2" "6-31G*" "6-31G(D,P)" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.005000000000 PROP VALUE SCF_ITERS = 4.000000000 PROP VALUE SCF_CTIME = 2.363000000 PROP VALUE CORR_ENERGIES 2 BEGIN -230.7129900 -231.5053909 END PROP VALUE QM_DIPOLE 3 BEGIN 2.7664205E-013 7.7372643E-014 -1.474489E-014 END PROP VALUE QM_QUADPOLE 6 BEGIN 7.1494624 7.1494620 -14.2989243 1.3659168E-014 8.2373067E-014 3.4652290E-014 END PROP VALUE QM_OCTPOLE 10 BEGIN 7.5539584E-012 6.2267118E-012 5.9521311E-013 -5.956384E-012 -2.339040E-013 -4.095816E-012 -1.211982E-014 -3.458143E-012 -3.613091E-013 -2.703275E-013 END PROP VALUE SOLV_SM54_A = -0.8361391054 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "D6h" PROP VALUE E_KCAL = -145271.8460 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 1.5030253 15.0236748 15.0236748 15.0236748 15.0236748 15.0236748 15.0236748 1.5030253 1.5030253 1.5030253 1.5030253 1.5030253 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 5.3079917 13.8497058 13.8497058 13.8497057 13.8497057 13.8497057 13.8497057 5.3079918 5.3079918 5.3079918 5.3079918 5.3079917 END PROP VALUE CPKVOLUME = 99.16020050 PROP VALUE CPKAREA = 114.9461851 PROP VALUE OVALITY = 1.109478377 PROP VALUE WEIGHT = 78.11400000 PROP VALUE HOMO_N = 21.00000000 PROP VALUE E_HOMO = -0.3290462136 PROP VALUE E_LUMO = 0.1463259687 PROP VALUE TOT_ELECTRONEG = 0.09136012246 PROP VALUE TOT_HARDNESS = 0.2376860911 PROP VALUE LogP_GC = 2.034000000 PROP VALUE MO_ENERGY 120 BEGIN -11.2335809 -11.2330286 -11.2330286 -11.2318402 -11.2318402 -11.2312661 -1.1416454 -1.0074104 -1.0074104 -0.8170571 -0.8170571 -0.7017049 -0.6389513 -0.6098758 -0.5809284 -0.5809284 -0.4938627 -0.4878726 -0.4878726 -0.3290462 -0.3290462 0.1463260 0.1463260 0.2345676 0.2930156 0.2930156 0.3304717 0.3304717 0.3350952 0.3636599 0.4696136 0.4696136 0.4954245 0.4954245 0.6542039 0.7384959 0.7563941 0.7755861 0.7780930 0.7863702 0.8328126 0.8328126 0.8421200 0.8421200 0.8473761 0.8473761 0.9140224 0.9140224 0.9947245 1.0843844 1.0843844 1.0917298 1.0917298 1.1039844 1.1794285 1.1814816 1.1814816 1.2436725 1.2996396 1.2996396 1.3751505 1.3751505 1.4577597 1.5184911 1.5613708 1.6784714 1.6784714 1.6904543 1.6904543 1.7032158 1.7032158 2.0432611 2.0526057 2.1213154 2.1442214 2.2483609 2.2483609 2.2771987 2.2771987 2.2799774 2.2799774 2.3204642 2.3837179 2.3837179 2.6232576 2.6232576 2.6816957 2.6816957 2.6832862 2.7274678 2.7342929 2.7342929 2.7639090 2.7639090 2.8369415 2.8369415 2.8599989 2.9048088 2.9303454 2.9303454 3.0001699 3.1111021 3.1592446 3.1592446 3.4097800 3.4097800 3.5418628 3.6062335 3.6222942 3.6222942 3.7708912 3.8959088 3.8959088 4.3524447 4.5552490 4.5849906 4.5849906 4.8606856 4.8606856 5.2592107 END DIPOLE 9.0965189E-011 3.9874004E-011 6.3844597E-016 PROP VALUE DIPOLE_VEC 3 BEGIN 9.0965189E-011 3.9874004E-011 6.3844597E-016 END PROP VALUE DIPOLE_MAG = 9.932070195E-011 PROP VALUE Q_MINUS_MUL = -0.1198779630 PROP VALUE Q_PLUS_MUL = 0.1198779601 MULLIKEN 0.11987796 -0.11987796 -0.11987796 -0.11987796 -0.11987796 -0.11987796 -0.11987796 0.11987796 0.11987796 0.11987796 0.11987796 0.11987796 PROP VALUE MULCHARGES BYATOM BEGIN 0.1198780 -0.1198780 -0.1198780 -0.1198780 -0.1198780 -0.1198780 -0.1198780 0.1198780 0.1198780 0.1198780 0.1198780 0.1198780 END PROP VALUE Q_MINUS_NAO = -0.2308004767 PROP VALUE Q_PLUS_NAO = 0.2308004729 NPA 0.23080047 -0.23080048 -0.23080048 -0.23080048 -0.23080048 -0.23080048 -0.23080048 0.23080047 0.23080047 0.23080047 0.23080047 0.23080047 PROP VALUE NATCHARGES BYATOM BEGIN 0.2308005 -0.2308005 -0.2308005 -0.2308005 -0.2308005 -0.2308005 -0.2308005 0.2308005 0.2308005 0.2308005 0.2308005 0.2308005 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 66.00000000 PROP VALUE Q1_COORDS 66 3 BEGIN 4.6846911 0.00000000 0.00000000 2.7386190 0.00000000 0.00000000 2.5386190 0.00000000 0.00000000 2.6386190 0.1000000 0.00000000 2.6386190 -0.1000000 0.00000000 2.6386190 0.00000000 0.1000000 2.6386190 0.00000000 -0.1000000 2.5808840 -0.057735026 -0.057735026 2.6963540 0.057735026 -0.057735026 2.6963540 -0.057735026 0.057735026 2.5808840 0.057735026 0.057735026 -2.5386190 0.00000000 0.00000000 -2.7386190 0.00000000 0.00000000 -2.6386190 0.1000000 0.00000000 -2.6386190 -0.1000000 0.00000000 -2.6386190 0.00000000 0.1000000 -2.6386190 0.00000000 -0.1000000 -2.6963540 -0.057735026 -0.057735026 -2.5808840 0.057735026 -0.057735026 -2.5808840 -0.057735026 0.057735026 -2.6963540 0.057735026 0.057735026 1.4193095 2.2851111 0.00000000 1.2193095 2.2851111 0.00000000 1.3193095 2.3851111 0.00000000 1.3193095 2.1851111 0.00000000 1.3193095 2.2851111 0.1000000 1.3193095 2.2851111 -0.1000000 1.2615745 2.2273761 -0.057735026 1.3770445 2.3428461 -0.057735026 1.3770445 2.2273761 0.057735026 1.2615745 2.3428461 0.057735026 1.4193095 -2.2851111 0.00000000 1.2193095 -2.2851111 0.00000000 1.3193095 -2.1851111 0.00000000 1.3193095 -2.3851111 0.00000000 1.3193095 -2.2851111 0.1000000 1.3193095 -2.2851111 -0.1000000 1.2615745 -2.3428461 -0.057735026 1.3770445 -2.2273761 -0.057735026 1.3770445 -2.3428461 0.057735026 1.2615745 -2.2273761 0.057735026 -1.2193095 -2.2851111 0.00000000 -1.4193095 -2.2851111 0.00000000 -1.3193095 -2.1851111 0.00000000 -1.3193095 -2.3851111 0.00000000 -1.3193095 -2.2851111 0.1000000 -1.3193095 -2.2851111 -0.1000000 -1.3770445 -2.3428461 -0.057735026 -1.2615745 -2.2273761 -0.057735026 -1.2615745 -2.3428461 0.057735026 -1.3770445 -2.2273761 0.057735026 -1.2193095 2.2851111 0.00000000 -1.4193095 2.2851111 0.00000000 -1.3193095 2.3851111 0.00000000 -1.3193095 2.1851111 0.00000000 -1.3193095 2.2851111 0.1000000 -1.3193095 2.2851111 -0.1000000 -1.3770445 2.2273761 -0.057735026 -1.2615745 2.3428461 -0.057735026 -1.2615745 2.2273761 0.057735026 -1.3770445 2.3428461 0.057735026 2.3423456 4.0570615 0.00000000 2.3423456 -4.0570615 0.00000000 -2.3423456 -4.0570615 0.00000000 -2.3423456 4.0570615 0.00000000 -4.6846911 0.00000000 0.00000000 END PROP VALUE Q1_CHARGES 66 BEGIN 0.1884131 1.1879985 2.4955780 0.8362058 0.8362058 -2.7409619 -2.7409619 0.3126968 -0.3480301 -0.3480301 0.3126968 2.4955780 1.1879985 0.8362058 0.8362058 -2.7409619 -2.7409619 -0.3480301 0.3126968 0.3126968 -0.3480301 0.8148879 1.3229525 1.0657843 2.1585932 -2.5625526 -2.9122777 0.7289796 -0.4140616 -0.083518061 -0.3027335 0.8148879 1.3229525 2.1585932 1.0657843 -2.9122777 -2.5625526 -0.3027335 -0.083518061 -0.4140616 0.7289796 1.3229525 0.8148879 2.1585932 1.0657843 -2.5625526 -2.9122777 -0.4140616 0.7289796 -0.3027335 -0.083518061 1.3229525 0.8148879 1.0657843 2.1585932 -2.9122777 -2.5625526 -0.083518061 -0.3027335 0.7289796 -0.4140616 0.1880406 0.1880406 0.1880406 0.1880406 0.1884131 END PROP VALUE Q1_RMS = 1.738073568 PROP VALUE Q1_PRMS = 0.7824668321 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.1884131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.1966023 -0.5261888 9.2567322E-013 1.5523258E-013 0.1503057 0.069166213 -0.2194719 2.0140379E-014 -2.121835E-013 0.017771131 -0.1966023 0.5261888 -6.175446E-014 -8.591311E-014 0.1503057 0.069166213 -0.2194719 -2.433065E-013 -3.330975E-013 -0.017771131 -0.1839460 -0.2646637 -0.4775952 -0.014001551 0.087764530 0.1316003 -0.2193649 0.0094294441 0.018319853 0.012423762 -0.1839460 -0.2646637 0.4775952 0.014001551 0.087764530 0.1316003 -0.2193649 -0.0094294441 -0.018319853 0.012423762 -0.1839460 0.2646637 0.4775952 -0.014001551 0.087764530 0.1316003 -0.2193649 0.0094294441 -0.018319853 -0.012423762 -0.1839460 0.2646637 -0.4775952 0.014001551 0.087764530 0.1316003 -0.2193649 -0.0094294441 0.018319853 -0.012423762 0.1880406 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1880406 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1880406 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1880406 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1884131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.10996623 -0.11128685 -0.11128685 -0.10836965 -0.10836965 -0.10836965 -0.10836965 0.10902996 0.10902996 0.10902996 0.10902996 0.10996623 PROP VALUE ESPCHARGES BYATOM BEGIN 0.1099662 -0.1112868 -0.1112868 -0.1083696 -0.1083696 -0.1083696 -0.1083696 0.1090300 0.1090300 0.1090300 0.1090300 0.1099662 END PROP VALUE CHELP_RMS = 2.796499013 PROP VALUE CHELP_PRMS = 2.796499013 PROP VALUE MOMENT_I_cm 3 BEGIN 0.1899062 0.1899062 0.0949531 END PROP VALUE MOMENT_I 3 BEGIN 88.7683121 88.7683127 177.5366248 END PROP VALUE TOTAL_MASS = 78.04695000 PROP VALUE PROP_TIME_MIN = 0.020 JobLogNLES\WAVEFUNCTION\SPARTAN04V101\WFMech.exeSNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe