MacSPARTAN '08 build 132 (Jun 16 2009) 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: Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2009 ---------------------------------------------------- Job run on "dh124190.ch.liv.ac.uk" (MacPro 3.00 Ghz[quad processor] Intel Core 2) Spartan 'O6 Quantum Mechanics Module 132v4 Scratch files written to /tmp/qcscratch_katedunne_53379// Macintosh (OS-X) Q-chem begins on Wed Jul 18 12:25:35 2012 Processing $rem in system registry ... MEM_TOTAL 512 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... GEOM_OPT_MAX_CYCLES 1000 ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ... SCF_GUESS READ Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.689127 -0.669247 -0.897859 2 H 1.265288 -1.550847 -1.100773 3 H -0.080897 -0.474447 -1.614129 4 C 1.265628 0.405136 -0.250748 5 C 0.505820 1.522970 0.095163 6 H 0.945845 2.197735 0.801566 7 C -0.814110 1.610879 -0.223914 8 H -1.219557 1.151161 -1.099050 9 H -1.414867 2.397850 0.189988 10 C -0.710148 -1.314384 0.498063 11 H 0.004684 -1.570652 1.253824 12 H -1.007779 -2.130609 -0.132550 13 C -1.636422 -0.317484 0.783473 14 H -1.602255 0.197050 1.720003 15 O 2.509749 0.366990 0.328056 16 C 3.449596 -0.669907 -0.002165 17 H 3.586254 -0.749253 -1.073363 18 H 3.134703 -1.628006 0.391165 19 H 4.376762 -0.378551 0.463170 20 C -2.890638 -0.303121 0.113251 21 N -3.888471 -0.283770 -0.445125 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 496.9605467833 hartrees There are 37 alpha and 37 beta electrons theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Requested basis set is 3-21G(d) There are 52 shells and 112 basis functions Total Memory Limit 512 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Wed Jul 18 12:25:35 2012 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 1069 shell pairs There are 5392 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.61E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000157 hartrees ------------------------------------------------- - Entering gesman on Wed Jul 18 12:25:35 2012 - ------------------------------------------------- Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Jul 18 12:25:35 2012 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -436.0805085374 2.58E-08 2 -436.0805094540 1.42E-08 Convergence criterion met --------------------------------------- SCF time: CPU 1.18 s wall 1.18 s ------------------------------------------------- - Entering anlman on Wed Jul 18 12:25:36 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.518333 2 H 0.231257 3 H 0.257077 4 C 0.427462 5 C -0.291879 6 H 0.257647 7 C -0.378441 8 H 0.258187 9 H 0.240411 10 C -0.365037 11 H 0.243607 12 H 0.252514 13 C -0.297777 14 H 0.276439 15 O -0.714328 16 C -0.267616 17 H 0.201521 18 H 0.196074 19 H 0.235853 20 C 0.298103 21 N -0.542742 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.2500 Y -1.3049 Z 0.4521 Tot 5.4286 Quadrupole Moments (Debye-Ang) XX -77.9286 XY -8.5311 YY -57.1915 XZ -5.0374 YZ 1.7468 ZZ -60.6186 Traceless Quadrupole Moments (Debye-Ang) QXX -38.0471 QYY 24.1642 QZZ 13.8829 QXY -25.5933 QXZ -15.1123 QYZ 5.2405 Octapole Moments (Debye-Ang^2) XXX 154.2725 XXY -5.7758 XYY 3.1252 YYY -0.7681 XXZ 15.0032 XYZ -0.0735 YYZ 3.3399 XZZ 4.5412 YZZ -0.1715 ZZZ 2.9071 Traceless Octapole Moments (Debye-Ang^2) XXX 856.6375 YYY 48.9164 ZZZ -147.6456 XXY -66.4905 XXZ 161.2979 XYY -438.9391 XYZ -1.1022 XZZ -417.6983 YYZ -13.6523 YZZ 17.5741 Hexadecapole Moments (Debye-Ang^3) XXXX -2141.7419 XXXY -88.7664 XXYY -365.3022 XYYY -12.3871 YYYY -398.8323 XXXZ -75.3754 XXYZ -0.0522 XYYZ 6.0533 YYYZ 17.7856 XXZZ -342.9267 XYZZ -6.1955 YYZZ -98.5806 XZZZ 4.8664 YZZZ 5.7694 ZZZZ -169.9855 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -7303.1363 XXXY -4489.7650 XXXZ -5013.9119 XXYY 4361.0224 XXYZ -346.4831 XXZZ 2942.1139 XYYY 3530.0606 XYYZ 1602.4324 XYZZ 959.7044 XZZZ 3411.4795 YYYY -3150.6441 YYYZ 844.4855 YYZZ -1210.3783 YZZZ -498.0024 ZZZZ -1731.7357 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Jul 18 12:25:36 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000560 0.0000377 0.0000707 -0.0000152 0.0000424 0.0000027 2 -0.0000384 -0.0000108 -0.0000025 0.0000192 0.0000081 0.0000158 3 0.0000076 -0.0000077 0.0000614 -0.0000278 0.0000183 0.0000197 7 8 9 10 11 12 1 -0.0000023 0.0000318 0.0000007 0.0000399 -0.0000750 0.0000285 2 -0.0000120 0.0000235 0.0000178 -0.0000776 -0.0000207 0.0000081 3 -0.0000267 0.0000562 0.0000029 -0.0000035 0.0000024 0.0000553 13 14 15 16 17 18 1 0.0000844 0.0000001 -0.0000722 0.0000249 0.0000175 -0.0000145 2 0.0001262 -0.0000497 0.0000212 0.0000310 -0.0000021 0.0000080 3 0.0001142 -0.0001002 -0.0000250 -0.0000468 0.0000086 -0.0000062 19 20 21 1 0.0000198 -0.0001913 0.0000255 2 -0.0000213 -0.0001011 0.0000574 3 -0.0000137 -0.0001394 0.0000504 Max gradient component = 1.913E-04 RMS gradient = 5.284E-05 Gradient time: CPU 2.38 s wall 2.38 s ------------------------------------------------- - Entering optman on Wed Jul 18 12:25:38 2012 - ------------------------------------------------- Cartesian Hessian read from HESS file ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C 0.689127 -0.669247 -0.897859 2 H 1.265288 -1.550847 -1.100773 3 H -0.080897 -0.474447 -1.614129 4 C 1.265628 0.405136 -0.250748 5 C 0.505820 1.522970 0.095163 6 H 0.945845 2.197735 0.801566 7 C -0.814110 1.610879 -0.223914 8 H -1.219557 1.151161 -1.099050 9 H -1.414867 2.397850 0.189988 10 C -0.710148 -1.314384 0.498063 11 H 0.004684 -1.570652 1.253824 12 H -1.007779 -2.130609 -0.132550 13 C -1.636422 -0.317484 0.783473 14 H -1.602255 0.197050 1.720003 15 O 2.509749 0.366990 0.328056 16 C 3.449596 -0.669907 -0.002165 17 H 3.586254 -0.749253 -1.073363 18 H 3.134703 -1.628006 0.391165 19 H 4.376762 -0.378551 0.463170 20 C -2.890638 -0.303121 0.113251 21 N -3.888471 -0.283770 -0.445125 Point Group: c1 Number of degrees of freedom: 57 Energy is -436.080509454 Attempting to Generate Delocalized Internal Coordinates Transforming Cartesian Hessian to Internal Coordinates Hessian Transformation does not Include Derivative of B-matrix internal optimization with constraints (0) 57 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.202778 0.003517 0.004282 0.012505 0.019721 0.020102 0.025192 0.027926 0.032856 0.040213 0.046613 0.047171 0.050805 0.052387 0.062124 0.065116 0.067758 0.077065 0.082378 0.093842 0.106503 0.107389 0.109353 0.128728 0.137060 0.145406 0.153136 0.159051 0.180719 0.190043 0.210617 0.213379 0.217209 0.237801 0.266990 0.310914 0.354307 0.368858 0.372799 0.385751 0.395515 0.398100 0.400780 0.401822 0.404527 0.406637 0.408400 0.412026 0.414863 0.418103 0.433245 0.527331 0.558061 0.611026 0.762922 0.862486 1.469232 **WARNING** Hessian does not have the Desired Local Structure Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.20277792 Calculated Step too Large. Step scaled by 0.000113 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000330 0.000300 NO Displacement 0.119612 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 1.133058 Writing REM_CC_EA 21 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.675015 -0.684868 -0.895498 2 H 1.247988 -1.562724 -1.123456 3 H -0.081060 -0.463988 -1.620095 4 C 1.261662 0.395544 -0.209192 5 C 0.464455 1.435922 0.147369 6 H 0.837751 2.123216 0.878898 7 C -0.884914 1.401374 -0.200379 8 H -1.204648 0.970604 -1.124422 9 H -1.558068 2.129615 0.209436 10 C -0.665753 -1.243705 0.466460 11 H 0.027762 -1.518291 1.236452 12 H -1.030347 -2.069097 -0.116564 13 C -1.560860 -0.159559 0.735177 14 H -1.501449 0.349890 1.673604 15 O 2.509804 0.351466 0.364537 16 C 3.462298 -0.659398 -0.009655 17 H 3.598719 -0.695584 -1.083316 18 H 3.162273 -1.636695 0.346583 19 H 4.387063 -0.374243 0.464277 20 C -2.835293 -0.149887 0.097645 21 N -3.844086 -0.130101 -0.439815 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 505.7403337826 hartrees There are 37 alpha and 37 beta electrons ------------------------------------------------- - Entering fldman on Wed Jul 18 12:25:39 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = 0.0000000149 hartrees ------------------------------------------------- - Entering gesman on Wed Jul 18 12:25:39 2012 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1086 shell pairs There are 5454 function pairs There are 52 shells and 112 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.96E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Jul 18 12:25:39 2012 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -436.0755367365 8.15E-03 2 -436.0784674882 1.35E-03 3 -436.0860681834 7.78E-04 4 -436.0882110580 3.88E-04 5 -436.0894370186 2.08E-04 6 -436.0897673284 6.15E-05 7 -436.0897980405 2.12E-05 8 -436.0898000000 6.42E-06 9 -436.0898002633 2.47E-06 10 -436.0898003237 1.13E-06 11 -436.0898002941 4.11E-07 12 -436.0898002952 1.66E-07 13 -436.0898003045 5.39E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.46 s wall 6.47 s ------------------------------------------------- - Entering anlman on Wed Jul 18 12:25:45 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.509392 2 H 0.234028 3 H 0.259184 4 C 0.424018 5 C -0.281733 6 H 0.249446 7 C -0.421263 8 H 0.264101 9 H 0.251159 10 C -0.366647 11 H 0.246024 12 H 0.250276 13 C -0.355812 14 H 0.298119 15 O -0.712705 16 C -0.268248 17 H 0.198486 18 H 0.193296 19 H 0.234828 20 C 0.341137 21 N -0.528302 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.5708 Y -1.7535 Z 0.4446 Tot 4.9158 Quadrupole Moments (Debye-Ang) XX -76.7287 XY -7.7195 YY -58.7012 XZ -5.5968 YZ 2.1997 ZZ -60.5095 Traceless Quadrupole Moments (Debye-Ang) QXX -34.2467 QYY 19.8357 QZZ 14.4109 QXY -23.1584 QXZ -16.7905 QYZ 6.5991 Octapole Moments (Debye-Ang^2) XXX 145.2150 XXY -11.4257 XYY 2.1254 YYY -6.0411 XXZ 13.1103 XYZ -1.0499 YYZ 3.3913 XZZ 4.0011 YZZ -1.0825 ZZZ 1.7730 Traceless Octapole Moments (Debye-Ang^2) XXX 816.1518 YYY 76.3272 ZZZ -137.8755 XXY -115.7374 XXZ 141.8303 XYY -422.1441 XYZ -15.7482 XZZ -394.0077 YYZ -3.9548 YZZ 39.4102 Hexadecapole Moments (Debye-Ang^3) XXXX -2084.3858 XXXY -44.5368 XXYY -352.4744 XYYY 14.2766 YYYY -359.4792 XXXZ -77.3185 XXYZ 0.4474 XYYZ 2.4735 YYYZ 9.8649 XXZZ -337.5066 XYZZ 3.1979 YYZZ -88.7366 XZZZ -1.2865 YZZZ -0.3667 ZZZZ -167.1213 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -6683.2858 XXXY -3458.5606 XXXZ -4692.5234 XXYY 4110.7774 XXYZ -107.7056 XXZZ 2572.5084 XYYY 2716.8497 XYYZ 1401.6862 XYZZ 741.7109 XZZZ 3290.8371 YYYY -3198.9933 YYYZ 571.7613 YYZZ -911.7841 YZZZ -464.0557 ZZZZ -1660.7243 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Jul 18 12:25:45 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0369813 -0.0011129 -0.0076950 0.0010536 -0.0302913 0.0001964 2 0.0271925 -0.0006284 -0.0022690 -0.0242543 -0.0010695 -0.0030132 3 -0.0271715 0.0002649 0.0079657 -0.0104564 0.0028157 0.0028780 7 8 9 10 11 12 1 0.0314063 -0.0044781 -0.0035071 -0.0407335 0.0049357 0.0065006 2 0.0301570 -0.0159384 -0.0080423 0.0085178 0.0027696 0.0034632 3 -0.0206135 0.0108780 0.0068047 0.0359167 -0.0041589 -0.0077789 13 14 15 16 17 18 1 -0.0094957 0.0080407 -0.0032194 0.0006514 -0.0004935 -0.0001253 2 -0.0430339 0.0118540 0.0024575 -0.0006248 0.0001096 0.0001431 3 0.0171688 -0.0089092 0.0021783 0.0006220 -0.0000151 -0.0000152 19 20 21 1 -0.0000849 0.0144921 -0.0030212 2 0.0000441 0.0130205 -0.0008550 3 0.0000615 -0.0081836 -0.0002521 Max gradient component = 4.303E-02 RMS gradient = 1.471E-02 Gradient time: CPU 2.46 s wall 2.47 s ------------------------------------------------- - Entering optman on Wed Jul 18 12:25:48 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update **WARNING** Hereditary positive definiteness endangered ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C 0.675015 -0.684868 -0.895498 2 H 1.247988 -1.562724 -1.123456 3 H -0.081060 -0.463988 -1.620095 4 C 1.261662 0.395544 -0.209192 5 C 0.464455 1.435922 0.147369 6 H 0.837751 2.123216 0.878898 7 C -0.884914 1.401374 -0.200379 8 H -1.204648 0.970604 -1.124422 9 H -1.558068 2.129615 0.209436 10 C -0.665753 -1.243705 0.466460 11 H 0.027762 -1.518291 1.236452 12 H -1.030347 -2.069097 -0.116564 13 C -1.560860 -0.159559 0.735177 14 H -1.501449 0.349890 1.673604 15 O 2.509804 0.351466 0.364537 16 C 3.462298 -0.659398 -0.009655 17 H 3.598719 -0.695584 -1.083316 18 H 3.162273 -1.636695 0.346583 19 H 4.387063 -0.374243 0.464277 20 C -2.835293 -0.149887 0.097645 21 N -3.844086 -0.130101 -0.439815 Point Group: c1 Number of degrees of freedom: 57 Energy is -436.089800305 Hessian Updated using BFGS Update **WARNING** Hereditary positive definiteness endangered internal optimization with constraints (0) 57 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.212659 0.003517 0.004282 0.012505 0.019720 0.020097 0.025192 0.027922 0.032847 0.039867 0.046305 0.047154 0.050802 0.052059 0.062123 0.065116 0.067758 0.077059 0.082374 0.093787 0.106503 0.107389 0.109340 0.128727 0.137056 0.144815 0.152846 0.157868 0.176731 0.190036 0.210491 0.213361 0.217069 0.237172 0.260109 0.309391 0.349023 0.368855 0.372798 0.385737 0.395372 0.398080 0.400751 0.401818 0.404524 0.406443 0.408340 0.412026 0.414646 0.418073 0.432646 0.526842 0.557683 0.610751 0.674199 0.831546 1.468533 **WARNING** Hessian does not have the Desired Local Structure Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.22891552 Calculated Step too Large. Step scaled by 0.080261 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.027439 0.000300 NO Displacement 0.124676 0.001200 NO Energy change -0.009291 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.449506 Writing REM_CC_EA 21 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.655240 -0.697851 -0.881001 2 H 1.229720 -1.573084 -1.116156 3 H -0.080797 -0.461679 -1.622814 4 C 1.257726 0.400080 -0.175714 5 C 0.458663 1.403906 0.180491 6 H 0.808137 2.099937 0.915096 7 C -0.922627 1.318628 -0.178486 8 H -1.192628 0.933014 -1.140286 9 H -1.600217 2.053671 0.213165 10 C -0.627006 -1.204983 0.427626 11 H 0.049731 -1.483231 1.212292 12 H -1.036228 -2.039170 -0.113821 13 C -1.523739 -0.066271 0.687366 14 H -1.458039 0.418536 1.640383 15 O 2.513064 0.342730 0.387855 16 C 3.461667 -0.662231 -0.011914 17 H 3.593018 -0.679951 -1.086753 18 H 3.164025 -1.645950 0.328611 19 H 4.390022 -0.386652 0.460804 20 C -2.824570 -0.117682 0.089885 21 N -3.846849 -0.142274 -0.418584 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 509.6384990215 hartrees There are 37 alpha and 37 beta electrons ------------------------------------------------- - Entering fldman on Wed Jul 18 12:25:48 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = 0.0000000147 hartrees ------------------------------------------------- - Entering gesman on Wed Jul 18 12:25:48 2012 - ------------------------------------------------- Requested basis set is 3-21G(d) A cutoff of 1.0D-09 yielded 1095 shell pairs There are 5481 function pairs There are 52 shells and 112 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.72E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file ------------------------------------------------- - Entering scfman on Wed Jul 18 12:25:48 2012 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -436.1016746274 7.08E-03 2 -436.1057990204 9.24E-04 3 -436.1088532825 5.58E-04 4 -436.1096175003 2.46E-04 5 -436.1099377078 9.37E-05 6 -436.1099858601 3.09E-05 7 -436.1099906701 1.03E-05 8 -436.1099911810 4.35E-06 9 -436.1099913169 1.80E-06 10 -436.1099913270 6.36E-07 11 -436.1099913033 2.27E-07 12 -436.1099912838 1.02E-07 13 -436.1099913196 4.25E-08 Convergence criterion met --------------------------------------- SCF time: CPU 6.38 s wall 6.47 s ------------------------------------------------- - Entering anlman on Wed Jul 18 12:25:55 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.511544 2 H 0.235490 3 H 0.259823 4 C 0.427162 5 C -0.277157 6 H 0.246094 7 C -0.442355 8 H 0.258086 9 H 0.250761 10 C -0.365462 11 H 0.247714 12 H 0.247050 13 C -0.370656 14 H 0.303502 15 O -0.711101 16 C -0.267710 17 H 0.197337 18 H 0.191867 19 H 0.234227 20 C 0.364225 21 N -0.517353 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.2631 Y -1.8596 Z 0.4319 Tot 4.6710 Quadrupole Moments (Debye-Ang) XX -76.2498 XY -7.7012 YY -59.3351 XZ -5.7905 YZ 2.2160 ZZ -60.5336 Traceless Quadrupole Moments (Debye-Ang) QXX -32.6309 QYY 18.1132 QZZ 14.5177 QXY -23.1036 QXZ -17.3715 QYZ 6.6481 Octapole Moments (Debye-Ang^2) XXX 141.4415 XXY -11.3738 XYY 2.3672 YYY -6.9216 XXZ 11.6332 XYZ -1.0264 YYZ 3.3081 XZZ 3.5426 YZZ -1.0439 ZZZ 0.8502 Traceless Octapole Moments (Debye-Ang^2) XXX 795.4610 YYY 70.2306 ZZZ -129.3705 XXY -112.5895 XXZ 127.1235 XYY -406.5463 XYZ -15.3957 XZZ -388.9147 YYZ 2.2470 YZZ 42.3589 Hexadecapole Moments (Debye-Ang^3) XXXX -2071.1179 XXXY -41.5697 XXYY -349.7331 XYYY 20.3862 YYYY -347.4180 XXXZ -78.0208 XXYZ -2.0108 XYYZ 0.4560 YYYZ 4.7536 XXZZ -334.6040 XYZZ 5.4071 YYZZ -85.0136 XZZZ -5.1434 YZZZ -5.0475 ZZZZ -162.7718 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -6556.5096 XXXY -3654.8788 XXXZ -4470.3174 XXYY 3982.2910 XXYZ -177.2713 XXZZ 2574.2186 XYYY 2850.4885 XYYZ 1288.5049 XYZZ 804.3903 XZZZ 3181.8125 YYYY -3164.1448 YYYZ 600.6989 YYZZ -818.1462 YZZZ -423.4276 ZZZZ -1756.0724 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Jul 18 12:25:55 2012 - -------------------------------------------------