MacSPARTAN '08 build 131 (Feb 4 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 "vp135030.liv.ac.uk" (MacBookPro 3.06 Ghz[dual processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 131v4 Scratch files written to /tmp/qcscratch_ngreeves_12277// Macintosh (OS-X) Q-chem begins on Tue Jan 17 09:37:56 2012 Processing $rem in system registry ... MEM_TOTAL 628 # 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 B3LYP ... CORRELATION none (built-in) ... BASIS 6-31G(d) ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.546682 -1.698153 -0.272134 2 C -1.477870 -0.370780 0.332729 3 C -2.706447 0.482723 0.064065 4 O -2.745099 1.684225 0.016294 5 H -1.525922 -1.668888 -1.276815 6 O -3.823878 -0.276545 -0.084231 7 H -2.327951 -2.238059 0.052030 8 H -1.432583 -0.501317 1.409681 9 C -0.217702 0.375552 -0.123299 10 H -0.253684 1.387183 0.258452 11 H -0.227163 0.441135 -1.208176 12 C 1.065514 -0.329953 0.341725 13 H 1.037639 -1.359635 0.008545 14 H 1.088157 -0.340704 1.428766 15 C 2.330937 0.370801 -0.182868 16 H 2.311419 0.384114 -1.269976 17 C 3.614882 -0.327443 0.286085 18 H 2.366926 1.399998 0.154029 19 H 3.587788 -1.374425 -0.018604 20 H 3.652954 -0.305029 1.368536 21 N 4.791228 0.401460 -0.218794 22 H 4.860804 0.395916 -1.221265 23 H 5.657065 0.118778 0.203721 24 H -4.611344 0.270949 -0.219555 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 541.1744149837 hartrees There are 40 alpha and 40 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 6-31G(d) There are 68 shells and 178 basis functions Total Memory Limit 628 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Tue Jan 17 09:37:57 2012 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 1699 shell pairs There are 11737 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.34E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000094 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:37:57 2012 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Tue Jan 17 09:37:57 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -498.8004386923 5.98E-02 using static schedular for incremental DFT 2 -496.7338717527 8.94E-03 using static schedular for incremental DFT 3 -496.4742005028 1.29E-02 using static schedular for incremental DFT 4 -496.9855231174 2.88E-03 using static schedular for incremental DFT 5 -497.0106158357 6.49E-04 using static schedular for incremental DFT 6 -497.0116652654 2.45E-04 using static schedular for incremental DFT 7 -497.0118626683 5.36E-05 using static schedular for incremental DFT 8 -497.0118713624 1.62E-05 using static schedular for incremental DFT 9 -497.0118721321 3.00E-06 using static schedular for incremental DFT 10 -497.0118721449 1.17E-06 using static schedular for incremental DFT 11 -497.0118721379 1.64E-07 using static schedular for incremental DFT 12 -497.0118721684 5.07E-08 Convergence criterion met --------------------------------------- SCF time: CPU 50.04 s wall 95.98 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:39:33 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.719108 2 C -0.068491 3 C 0.575202 4 O -0.457674 5 H 0.302772 6 O -0.585463 7 H 0.316822 8 H 0.171307 9 C -0.261716 10 H 0.166449 11 H 0.129832 12 C -0.262502 13 H 0.156582 14 H 0.125953 15 C -0.251007 16 H 0.121330 17 C -0.121321 18 H 0.147511 19 H 0.114243 20 H 0.136674 21 N -0.742382 22 H 0.296282 23 H 0.299121 24 H 0.409585 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.8745 Y -2.1935 Z -0.7072 Tot 2.4651 Quadrupole Moments (Debye-Ang) XX -48.1094 XY -0.3306 YY -69.4247 XZ -0.6144 YZ 0.5968 ZZ -56.7995 Traceless Quadrupole Moments (Debye-Ang) QXX 30.0054 QYY -33.9404 QZZ 3.9350 QXY -0.9918 QXZ -1.8431 QYZ 1.7905 Octapole Moments (Debye-Ang^2) XXX -43.8520 XXY -29.7764 XYY -7.2546 YYY -9.0434 XXZ -13.1135 XYZ -1.8061 YYZ -1.9535 XZZ -3.2357 YZZ -1.1663 ZZZ -5.0649 Traceless Octapole Moments (Debye-Ang^2) XXX -168.7001 YYY 224.2237 ZZZ 105.2144 XXY -326.6873 XXZ -136.3069 XYY 54.2084 XYZ -27.0918 XZZ 114.4917 YYZ 31.0926 YZZ 102.4637 Hexadecapole Moments (Debye-Ang^3) XXXX -2262.8822 XXXY -131.6062 XXYY -620.4514 XYYY 30.4182 YYYY -366.1665 XXXZ -6.1931 XXYZ -10.9623 XYYZ 1.0132 YYYZ 5.8005 XXZZ -467.0475 XYZZ 4.9486 YYZZ -74.3586 XZZZ -7.0078 YZZZ 3.9897 ZZZZ -112.3963 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 18345.2257 XXXY -9487.8831 XXXZ -101.8336 XXYY -14172.5110 XXYZ -1118.6165 XXZZ -4172.7147 XYYY 7524.6867 XYYZ 289.2039 XYZZ 1963.1964 XZZZ -187.3702 YYYY 11453.9630 YYYZ 706.3353 YYZZ 2718.5480 YZZZ 412.2811 ZZZZ 1454.1667 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:39:33 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0196184 0.0015772 0.0143708 -0.0014888 0.0045201 -0.0020732 2 -0.0001565 0.0050281 0.0013003 -0.0149578 -0.0018288 0.0159652 3 -0.0132229 0.0162016 -0.0015690 0.0007660 0.0083607 -0.0005274 7 8 9 10 11 12 1 0.0093676 -0.0000172 -0.0041463 0.0008369 0.0002436 -0.0008444 2 0.0021909 0.0016200 0.0124351 -0.0081462 -0.0016952 -0.0140170 3 0.0002448 -0.0093137 -0.0083492 -0.0018949 0.0084543 0.0089671 13 14 15 16 17 18 1 -0.0002701 -0.0001618 -0.0000852 0.0002831 -0.0067261 0.0002269 2 0.0086248 0.0012852 0.0140219 -0.0010856 -0.0133979 -0.0087642 3 0.0015723 -0.0081499 -0.0094322 0.0084206 0.0138390 -0.0015822 19 20 21 22 23 24 1 0.0008407 -0.0012085 0.0153373 -0.0019914 -0.0071797 -0.0017930 2 0.0094275 0.0004311 -0.0100816 0.0048262 0.0068246 -0.0098501 3 0.0014107 -0.0089852 -0.0125306 0.0079873 -0.0005711 -0.0000962 Max gradient component = 1.962E-02 RMS gradient = 7.855E-03 Gradient time: CPU 15.90 s wall 33.29 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:40:07 2012 - ------------------------------------------------- Rotation Matrix [used] 1 2 3 1 -0.9991924109 -0.0400245062 0.0035447073 2 -0.0401619118 0.9975504680 -0.0572720238 3 -0.0012437399 -0.0573681337 -0.9983523177 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 N -1.546682 -1.698153 -0.272134 2 C -1.477870 -0.370780 0.332729 3 C -2.706447 0.482723 0.064065 4 O -2.745099 1.684225 0.016294 5 H -1.525922 -1.668888 -1.276815 6 O -3.823878 -0.276545 -0.084231 7 H -2.327951 -2.238059 0.052030 8 H -1.432583 -0.501317 1.409681 9 C -0.217702 0.375552 -0.123299 10 H -0.253684 1.387183 0.258452 11 H -0.227163 0.441135 -1.208176 12 C 1.065514 -0.329953 0.341725 13 H 1.037639 -1.359635 0.008545 14 H 1.088157 -0.340704 1.428766 15 C 2.330937 0.370801 -0.182868 16 H 2.311419 0.384114 -1.269976 17 C 3.614882 -0.327443 0.286085 18 H 2.366926 1.399998 0.154029 19 H 3.587788 -1.374425 -0.018604 20 H 3.652954 -0.305029 1.368536 21 N 4.791228 0.401460 -0.218794 22 H 4.860804 0.395916 -1.221265 23 H 5.657065 0.118778 0.203721 24 H -4.611344 0.270949 -0.219555 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.011872168 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) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000597 0.000615 0.000824 0.001745 0.002405 0.004614 0.006331 0.011857 0.012538 0.013781 0.033464 0.035012 0.035763 0.036385 0.036768 0.037773 0.039337 0.040716 0.044429 0.049612 0.053713 0.060983 0.073768 0.075354 0.077301 0.080035 0.097792 0.116579 0.119857 0.122073 0.122446 0.123371 0.124554 0.149718 0.156289 0.174388 0.180421 0.187630 0.194663 0.200035 0.216889 0.228581 0.252801 0.259102 0.278279 0.280897 0.311063 0.313780 0.315688 0.318510 0.319406 0.319631 0.321686 0.325419 0.326509 0.326844 0.328485 0.334107 0.349720 0.416235 0.454029 0.454759 0.457042 0.460273 0.514357 0.944423 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.01126273 Calculated Step too Large. Step scaled by 0.644024 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.017190 0.000300 NO Displacement 0.111635 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.301801 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.537308 -1.726137 -0.274351 2 C -1.479825 -0.393767 0.322868 3 C -2.721185 0.467090 0.064181 4 O -2.757190 1.674045 0.025702 5 H -1.572346 -1.659416 -1.284626 6 O -3.837743 -0.295654 -0.091278 7 H -2.365158 -2.221389 0.029526 8 H -1.438055 -0.526871 1.409696 9 C -0.216516 0.358689 -0.122881 10 H -0.269035 1.379863 0.255919 11 H -0.224175 0.429673 -1.216332 12 C 1.074593 -0.324434 0.344482 13 H 1.060815 -1.365425 0.016563 14 H 1.094228 -0.338230 1.440110 15 C 2.334414 0.383468 -0.175903 16 H 2.314015 0.397744 -1.271916 17 C 3.627744 -0.293958 0.289349 18 H 2.356761 1.424702 0.154092 19 H 3.603314 -1.354680 -0.005272 20 H 3.671806 -0.270288 1.380887 21 N 4.800336 0.433205 -0.215805 22 H 4.868178 0.345415 -1.222311 23 H 5.657310 0.072227 0.182709 24 H -4.575990 0.326029 -0.206470 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.7259800928 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:40:08 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000094 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:40:08 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1697 shell pairs There are 11697 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.43E-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 Tue Jan 17 09:40:08 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -496.9699267152 9.67E-04 using static schedular for incremental DFT 2 -497.0164172003 2.90E-04 using static schedular for incremental DFT 3 -497.0162778102 3.74E-04 using static schedular for incremental DFT 4 -497.0167100736 4.73E-05 using static schedular for incremental DFT 5 -497.0167136642 3.28E-05 using static schedular for incremental DFT 6 -497.0167167525 7.71E-06 using static schedular for incremental DFT 7 -497.0167169395 2.39E-06 using static schedular for incremental DFT 8 -497.0167169291 5.61E-07 using static schedular for incremental DFT 9 -497.0167169631 1.52E-07 using static schedular for incremental DFT 10 -497.0167169912 3.95E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.50 s wall 98.30 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:41:47 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.707427 2 C -0.075532 3 C 0.571475 4 O -0.459129 5 H 0.299073 6 O -0.579921 7 H 0.315334 8 H 0.170643 9 C -0.258951 10 H 0.165690 11 H 0.128362 12 C -0.260587 13 H 0.156502 14 H 0.125455 15 C -0.247789 16 H 0.120439 17 C -0.130910 18 H 0.146872 19 H 0.111592 20 H 0.136356 21 N -0.724963 22 H 0.292414 23 H 0.296046 24 H 0.408956 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9488 Y -2.1718 Z -0.7310 Tot 2.4802 Quadrupole Moments (Debye-Ang) XX -48.8561 XY -1.8563 YY -70.0653 XZ -0.7479 YZ 0.6501 ZZ -57.1030 Traceless Quadrupole Moments (Debye-Ang) QXX 29.4562 QYY -34.1716 QZZ 4.7154 QXY -5.5690 QXZ -2.2436 QYZ 1.9504 Octapole Moments (Debye-Ang^2) XXX -42.9117 XXY -34.3503 XYY -8.2332 YYY -6.7811 XXZ -13.7969 XYZ -1.1575 YYZ -1.8708 XZZ -3.6476 YZZ -1.0858 ZZZ -5.0798 Traceless Octapole Moments (Debye-Ang^2) XXX -150.5425 YYY 278.2391 ZZZ 110.5305 XXY -388.6034 XXZ -144.7115 XYY 40.8794 XYZ -17.3629 XZZ 109.6631 YYZ 34.1810 YZZ 110.3644 Hexadecapole Moments (Debye-Ang^3) XXXX -2337.9664 XXXY -180.6542 XXYY -627.5634 XYYY 19.2756 YYYY -373.8185 XXXZ -16.9427 XXYZ -7.6729 XYYZ 1.7598 YYYZ 4.8910 XXZZ -472.5684 XYZZ 1.7880 YYZZ -75.5233 XZZZ -7.7665 YZZZ 3.4435 ZZZZ -113.7559 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 17350.7129 XXXY -11787.1129 XXXZ -746.2588 XXYY -13699.6610 XXYZ -808.9231 XXZZ -3651.0519 XYYY 9205.5143 XYYZ 529.0235 XYZZ 2581.5986 XZZZ 217.2354 YYYY 11078.8652 YYYZ 503.7379 YYZZ 2620.7958 YZZZ 305.1852 ZZZZ 1030.2561 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:41:47 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0086036 0.0008435 0.0014715 0.0007982 0.0019785 -0.0014180 2 0.0006387 -0.0000121 0.0033937 -0.0048730 -0.0007599 0.0017084 3 -0.0056371 0.0062322 -0.0014249 0.0000937 0.0041723 -0.0002264 7 8 9 10 11 12 1 0.0041662 0.0001259 -0.0011738 0.0003926 -0.0001579 -0.0003975 2 0.0012210 0.0004777 0.0049221 -0.0027714 -0.0008424 -0.0055010 3 -0.0000999 -0.0032262 -0.0033619 -0.0003428 0.0029882 0.0033909 13 14 15 16 17 18 1 -0.0004163 -0.0000257 -0.0004608 0.0001070 -0.0022085 0.0003753 2 0.0030822 0.0006718 0.0055948 -0.0006894 -0.0039308 -0.0031788 3 0.0003225 -0.0027865 -0.0035363 0.0029097 0.0046054 -0.0002311 19 20 21 22 23 24 1 0.0002642 -0.0002318 0.0066159 -0.0008842 -0.0034487 0.0022879 2 0.0032298 0.0002229 -0.0056441 0.0019731 0.0036073 -0.0025409 3 0.0001207 -0.0031498 -0.0048532 0.0041987 -0.0006372 0.0004790 Max gradient component = 8.604E-03 RMS gradient = 2.983E-03 Gradient time: CPU 15.47 s wall 27.04 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:42:14 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 N -1.537308 -1.726137 -0.274351 2 C -1.479825 -0.393767 0.322868 3 C -2.721185 0.467090 0.064181 4 O -2.757190 1.674045 0.025702 5 H -1.572346 -1.659416 -1.284626 6 O -3.837743 -0.295654 -0.091278 7 H -2.365158 -2.221389 0.029526 8 H -1.438055 -0.526871 1.409696 9 C -0.216516 0.358689 -0.122881 10 H -0.269035 1.379863 0.255919 11 H -0.224175 0.429673 -1.216332 12 C 1.074593 -0.324434 0.344482 13 H 1.060815 -1.365425 0.016563 14 H 1.094228 -0.338230 1.440110 15 C 2.334414 0.383468 -0.175903 16 H 2.314015 0.397744 -1.271916 17 C 3.627744 -0.293958 0.289349 18 H 2.356761 1.424702 0.154092 19 H 3.603314 -1.354680 -0.005272 20 H 3.671806 -0.270288 1.380887 21 N 4.800336 0.433205 -0.215805 22 H 4.868178 0.345415 -1.222311 23 H 5.657310 0.072227 0.182709 24 H -4.575990 0.326029 -0.206470 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.016716991 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000597 0.000615 0.000824 0.001745 0.002406 0.004622 0.006351 0.011899 0.012959 0.016246 0.033463 0.034962 0.035697 0.036381 0.036667 0.037605 0.039367 0.040698 0.044370 0.049680 0.053706 0.060966 0.073759 0.075360 0.077274 0.080049 0.115129 0.117155 0.120393 0.122049 0.122674 0.123557 0.124580 0.149885 0.156054 0.174232 0.180163 0.188558 0.196120 0.203150 0.216875 0.230275 0.254974 0.260059 0.276498 0.280795 0.298851 0.311091 0.315140 0.316647 0.318997 0.319682 0.320618 0.324504 0.325632 0.326663 0.328166 0.335571 0.349773 0.414948 0.443325 0.454240 0.456254 0.459657 0.513568 0.941726 **WARNING** Magnitude of eigenvalue 1 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.001000 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.001000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00180452 Calculated Step too Large. Step scaled by 0.950697 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.005972 0.000300 NO Displacement 0.084582 0.001200 NO Energy change -0.004845 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.310206 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.520560 -1.739176 -0.282480 2 C -1.475145 -0.398764 0.304902 3 C -2.727028 0.460989 0.070234 4 O -2.778182 1.670625 0.101187 5 H -1.631103 -1.651379 -1.292165 6 O -3.838223 -0.297505 -0.131978 7 H -2.358024 -2.219707 0.039837 8 H -1.430084 -0.534796 1.397288 9 C -0.211875 0.354505 -0.137373 10 H -0.276057 1.384462 0.228779 11 H -0.212665 0.421876 -1.236123 12 C 1.082109 -0.312498 0.341674 13 H 1.080211 -1.362953 0.026438 14 H 1.093706 -0.323339 1.442360 15 C 2.342298 0.392260 -0.172718 16 H 2.327726 0.403483 -1.273980 17 C 3.635176 -0.274469 0.301791 18 H 2.354540 1.443193 0.144038 19 H 3.612760 -1.343918 0.017617 20 H 3.675474 -0.246924 1.398697 21 N 4.810223 0.451511 -0.200692 22 H 4.855253 0.329239 -1.212365 23 H 5.650129 -0.004914 0.151147 24 H -4.591670 0.320101 -0.197174 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.7448236663 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:42:15 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000096 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:42:15 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1696 shell pairs There are 11691 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.49E-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 Tue Jan 17 09:42:15 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -496.9796819035 1.63E-03 using static schedular for incremental DFT 2 -497.0171653442 1.80E-04 using static schedular for incremental DFT 3 -497.0171798531 2.06E-04 using static schedular for incremental DFT 4 -497.0173130440 5.68E-05 using static schedular for incremental DFT 5 -497.0173201625 3.00E-05 using static schedular for incremental DFT 6 -497.0173227973 8.46E-06 using static schedular for incremental DFT 7 -497.0173229889 2.27E-06 using static schedular for incremental DFT 8 -497.0173230126 6.60E-07 using static schedular for incremental DFT 9 -497.0173230344 1.71E-07 using static schedular for incremental DFT 10 -497.0173231141 4.49E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.02 s wall 85.12 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:43:40 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.698886 2 C -0.080833 3 C 0.569804 4 O -0.459821 5 H 0.296825 6 O -0.580269 7 H 0.312731 8 H 0.171323 9 C -0.256863 10 H 0.165984 11 H 0.127801 12 C -0.259472 13 H 0.157093 14 H 0.125263 15 C -0.247988 16 H 0.120041 17 C -0.138437 18 H 0.146971 19 H 0.110756 20 H 0.137113 21 N -0.710858 22 H 0.288731 23 H 0.292712 24 H 0.410279 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.1384 Y -2.2776 Z -0.7876 Tot 2.6653 Quadrupole Moments (Debye-Ang) XX -49.3964 XY -2.5994 YY -70.3748 XZ -1.0426 YZ 0.1708 ZZ -57.3989 Traceless Quadrupole Moments (Debye-Ang) QXX 28.9809 QYY -33.9542 QZZ 4.9733 QXY -7.7981 QXZ -3.1277 QYZ 0.5124 Octapole Moments (Debye-Ang^2) XXX -53.2345 XXY -40.5346 XYY -8.3950 YYY -6.4135 XXZ -15.3582 XYZ -0.2756 YYZ -2.1508 XZZ -4.3354 YZZ -1.2385 ZZZ -5.2895 Traceless Octapole Moments (Debye-Ang^2) XXX -204.8325 YYY 337.4766 ZZZ 125.8443 XXY -463.4589 XXZ -161.9776 XYY 71.9693 XYZ -4.1338 XZZ 132.8632 YYZ 36.1334 YZZ 125.9823 Hexadecapole Moments (Debye-Ang^3) XXXX -2390.3519 XXXY -212.8133 XXYY -632.7761 XYYY 15.3988 YYYY -377.1424 XXXZ -31.8036 XXYZ -10.5998 XYYZ 2.4041 YYYZ 0.4324 XXZZ -478.1115 XYZZ 0.7387 YYZZ -76.4028 XZZZ -8.7612 YZZZ 0.7952 ZZZZ -115.3082 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16808.1593 XXXY -13494.9870 XXXZ -1622.1478 XXYY -13400.2288 XXYZ -960.4729 XXZZ -3407.9305 XYYY 10467.2820 XYYZ 824.8398 XYZZ 3027.7050 XZZZ 797.3080 YYYY 10852.5123 YYYZ 502.9400 YYZZ 2547.7164 YZZZ 457.5329 ZZZZ 860.2141 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:43:41 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0009230 0.0001946 0.0022186 -0.0011266 -0.0005395 0.0004615 2 -0.0006038 0.0008655 -0.0017334 -0.0000498 0.0005320 0.0021305 3 0.0001779 -0.0000731 -0.0011821 -0.0000980 0.0008615 -0.0001752 7 8 9 10 11 12 1 -0.0000670 0.0000073 -0.0001238 -0.0000455 -0.0002120 0.0002331 2 0.0006972 -0.0005939 -0.0003446 -0.0000035 0.0001236 0.0000217 3 -0.0003800 0.0001122 0.0002588 -0.0001178 0.0001301 -0.0002105 13 14 15 16 17 18 1 0.0000598 0.0000299 -0.0001559 -0.0000494 0.0011904 -0.0000003 2 -0.0001775 -0.0001190 0.0001048 0.0000438 -0.0002291 -0.0000147 3 0.0000859 0.0000556 0.0000326 0.0000047 -0.0006692 -0.0000291 19 20 21 22 23 24 1 -0.0001476 0.0002491 0.0001089 0.0002648 -0.0015342 -0.0019392 2 -0.0002851 -0.0000584 0.0027041 -0.0015463 -0.0007351 -0.0007291 3 -0.0000986 -0.0000450 0.0010397 0.0011039 -0.0012688 0.0004843 Max gradient component = 2.704E-03 RMS gradient = 7.769E-04 Gradient time: CPU 15.77 s wall 26.97 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:44:08 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 N -1.520560 -1.739176 -0.282480 2 C -1.475145 -0.398764 0.304902 3 C -2.727028 0.460989 0.070234 4 O -2.778182 1.670625 0.101187 5 H -1.631103 -1.651379 -1.292165 6 O -3.838223 -0.297505 -0.131978 7 H -2.358024 -2.219707 0.039837 8 H -1.430084 -0.534796 1.397288 9 C -0.211875 0.354505 -0.137373 10 H -0.276057 1.384462 0.228779 11 H -0.212665 0.421876 -1.236123 12 C 1.082109 -0.312498 0.341674 13 H 1.080211 -1.362953 0.026438 14 H 1.093706 -0.323339 1.442360 15 C 2.342298 0.392260 -0.172718 16 H 2.327726 0.403483 -1.273980 17 C 3.635176 -0.274469 0.301791 18 H 2.354540 1.443193 0.144038 19 H 3.612760 -1.343918 0.017617 20 H 3.675474 -0.246924 1.398697 21 N 4.810223 0.451511 -0.200692 22 H 4.855253 0.329239 -1.212365 23 H 5.650129 -0.004914 0.151147 24 H -4.591670 0.320101 -0.197174 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017323114 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000598 0.000620 0.000903 0.001745 0.002402 0.004623 0.006373 0.011432 0.013406 0.025568 0.033589 0.034996 0.035571 0.036231 0.036628 0.037853 0.039515 0.040591 0.045182 0.049859 0.053664 0.060788 0.073738 0.075410 0.077149 0.080073 0.113592 0.117086 0.120423 0.122399 0.123238 0.123651 0.125747 0.149996 0.155827 0.173454 0.178404 0.188016 0.196181 0.198643 0.216269 0.229727 0.255081 0.260182 0.272892 0.280695 0.287591 0.311498 0.315204 0.317260 0.318949 0.320205 0.320941 0.324285 0.325646 0.326844 0.328079 0.335533 0.350090 0.412544 0.432254 0.454229 0.456216 0.459836 0.515864 0.938901 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00055771 Step Taken. Stepsize is 0.231120 Maximum Tolerance Cnvgd? Gradient 0.001983 0.000300 NO Displacement 0.097997 0.001200 NO Energy change -0.000606 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.310116 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.535855 -1.747159 -0.280588 2 C -1.479608 -0.408521 0.308280 3 C -2.723392 0.468825 0.084414 4 O -2.747501 1.680777 0.085838 5 H -1.657228 -1.665128 -1.291475 6 O -3.848655 -0.272633 -0.100970 7 H -2.363521 -2.237076 0.057618 8 H -1.428575 -0.542828 1.402127 9 C -0.211277 0.336182 -0.139438 10 H -0.270236 1.369846 0.221566 11 H -0.212413 0.399804 -1.240193 12 C 1.082126 -0.329700 0.339615 13 H 1.080770 -1.381860 0.025175 14 H 1.093533 -0.340547 1.441684 15 C 2.341197 0.376071 -0.174981 16 H 2.329398 0.380955 -1.277996 17 C 3.637543 -0.277621 0.305860 18 H 2.344724 1.431607 0.132354 19 H 3.626194 -1.347883 0.019623 20 H 3.668812 -0.253627 1.404760 21 N 4.806558 0.459360 -0.184838 22 H 4.833458 0.430799 -1.206034 23 H 5.666321 0.014218 0.137227 24 H -4.563385 0.378041 -0.240685 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.5415876192 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:44:08 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000095 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:44:08 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1691 shell pairs There are 11673 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.49E-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 Tue Jan 17 09:44:08 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0119954594 1.01E-03 using static schedular for incremental DFT 2 -497.0172704531 1.11E-04 using static schedular for incremental DFT 3 -497.0172793475 1.26E-04 using static schedular for incremental DFT 4 -497.0173309150 1.81E-05 using static schedular for incremental DFT 5 -497.0173318383 8.33E-06 using static schedular for incremental DFT 6 -497.0173320249 3.00E-06 using static schedular for incremental DFT 7 -497.0173320624 1.45E-06 using static schedular for incremental DFT 8 -497.0173320574 3.24E-07 using static schedular for incremental DFT 9 -497.0173320758 1.09E-07 using static schedular for incremental DFT 10 -497.0173321250 2.64E-08 Convergence criterion met --------------------------------------- SCF time: CPU 39.13 s wall 71.37 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:45:20 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699567 2 C -0.079044 3 C 0.569383 4 O -0.460701 5 H 0.297118 6 O -0.577822 7 H 0.312522 8 H 0.170428 9 C -0.256165 10 H 0.165958 11 H 0.127288 12 C -0.258571 13 H 0.156558 14 H 0.125107 15 C -0.251265 16 H 0.119396 17 C -0.127652 18 H 0.146704 19 H 0.109413 20 H 0.136469 21 N -0.718571 22 H 0.289614 23 H 0.293858 24 H 0.409541 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.1198 Y -2.1668 Z -0.9253 Tot 2.6087 Quadrupole Moments (Debye-Ang) XX -49.6299 XY -2.2292 YY -70.1684 XZ -0.9519 YZ -0.0760 ZZ -57.3527 Traceless Quadrupole Moments (Debye-Ang) QXX 28.2612 QYY -33.3542 QZZ 5.0930 QXY -6.6875 QXZ -2.8558 QYZ -0.2279 Octapole Moments (Debye-Ang^2) XXX -48.1050 XXY -35.8419 XYY -8.9235 YYY -6.5505 XXZ -19.5279 XYZ -1.5249 YYZ -2.4557 XZZ -4.7938 YZZ -0.9554 ZZZ -6.0265 Traceless Octapole Moments (Debye-Ang^2) XXX -165.1752 YYY 291.8725 ZZZ 161.6940 XXY -407.5854 XXZ -208.8883 XYY 51.6147 XYZ -22.8738 XZZ 113.5605 YYZ 47.1942 YZZ 115.7128 Hexadecapole Moments (Debye-Ang^3) XXXX -2396.8303 XXXY -203.9933 XXYY -627.8936 XYYY 16.8858 YYYY -379.4445 XXXZ -28.6618 XXYZ -16.4799 XYYZ 1.0422 YYYZ 1.0473 XXZZ -476.9551 XYZZ 1.9267 YYZZ -76.5394 XZZZ -8.3372 YZZZ 1.4349 ZZZZ -115.1927 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16195.7392 XXXY -13086.1648 XXXZ -1391.4318 XXYY -12908.2155 XXYZ -1513.8995 XXZZ -3287.5237 XYYY 10106.1482 XYYZ 648.7805 XYZZ 2980.0167 XZZZ 742.6513 YYYY 10419.1123 YYYZ 759.4306 YYZZ 2489.1032 YZZZ 754.4690 ZZZZ 798.4205 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:45:20 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0021822 -0.0003709 -0.0015057 0.0002902 -0.0003272 -0.0001755 2 0.0000381 -0.0001135 -0.0006224 0.0016947 0.0001699 -0.0015088 3 0.0006685 -0.0023836 0.0014127 -0.0002935 -0.0011484 0.0013577 7 8 9 10 11 12 1 -0.0010239 -0.0002911 0.0003900 -0.0000044 0.0000074 0.0002086 2 -0.0003976 0.0000786 -0.0017946 0.0009706 0.0002866 0.0017056 3 0.0003665 0.0010404 0.0011576 0.0001852 -0.0009310 -0.0011376 13 14 15 16 17 18 1 -0.0000546 -0.0000341 -0.0000271 -0.0000463 -0.0001945 -0.0001229 2 -0.0009672 -0.0002310 -0.0017603 0.0002590 0.0016848 0.0009734 3 -0.0001352 0.0008835 0.0012338 -0.0008694 -0.0006797 -0.0000930 19 20 21 22 23 24 1 0.0000151 0.0000119 -0.0011796 0.0000973 0.0015846 0.0005706 2 -0.0006373 -0.0000635 -0.0015315 0.0010560 -0.0001937 0.0009040 3 -0.0000351 0.0008521 0.0011622 -0.0021538 0.0007214 -0.0011813 Max gradient component = 2.384E-03 RMS gradient = 9.638E-04 Gradient time: CPU 15.52 s wall 35.99 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:45:57 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 N -1.535855 -1.747159 -0.280588 2 C -1.479608 -0.408521 0.308280 3 C -2.723392 0.468825 0.084414 4 O -2.747501 1.680777 0.085838 5 H -1.657228 -1.665128 -1.291475 6 O -3.848655 -0.272633 -0.100970 7 H -2.363521 -2.237076 0.057618 8 H -1.428575 -0.542828 1.402127 9 C -0.211277 0.336182 -0.139438 10 H -0.270236 1.369846 0.221566 11 H -0.212413 0.399804 -1.240193 12 C 1.082126 -0.329700 0.339615 13 H 1.080770 -1.381860 0.025175 14 H 1.093533 -0.340547 1.441684 15 C 2.341197 0.376071 -0.174981 16 H 2.329398 0.380955 -1.277996 17 C 3.637543 -0.277621 0.305860 18 H 2.344724 1.431607 0.132354 19 H 3.626194 -1.347883 0.019623 20 H 3.668812 -0.253627 1.404760 21 N 4.806558 0.459360 -0.184838 22 H 4.833458 0.430799 -1.206034 23 H 5.666321 0.014218 0.137227 24 H -4.563385 0.378041 -0.240685 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017332125 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000610 0.000701 0.001050 0.001749 0.002447 0.004682 0.006533 0.012277 0.014500 0.028587 0.033472 0.034929 0.035652 0.036396 0.036681 0.037571 0.039453 0.041261 0.044933 0.050125 0.053580 0.060772 0.073740 0.075408 0.077179 0.080039 0.114138 0.118886 0.120332 0.122340 0.123374 0.124095 0.127210 0.149968 0.155869 0.175182 0.179767 0.188555 0.196515 0.199980 0.216102 0.230451 0.255157 0.260503 0.272368 0.280652 0.289311 0.311658 0.314940 0.317740 0.318960 0.320585 0.321192 0.324749 0.326497 0.326927 0.328393 0.335870 0.348979 0.413271 0.439960 0.455149 0.456023 0.459890 0.514554 0.940879 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00054938 Calculated Step too Large. Step scaled by 0.706307 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002107 0.000300 NO Displacement 0.192505 0.001200 NO Energy change -0.000009 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.311820 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.541200 -1.751746 -0.274437 2 C -1.479733 -0.409140 0.302005 3 C -2.719656 0.473861 0.083621 4 O -2.755559 1.679728 0.198775 5 H -1.644043 -1.685923 -1.287680 6 O -3.833057 -0.257206 -0.191712 7 H -2.369121 -2.240451 0.061563 8 H -1.426327 -0.537689 1.395676 9 C -0.212188 0.332070 -0.152140 10 H -0.270549 1.368835 0.197237 11 H -0.211113 0.381277 -1.252603 12 C 1.079368 -0.329860 0.338025 13 H 1.078783 -1.383939 0.033588 14 H 1.088035 -0.328503 1.439382 15 C 2.338966 0.372932 -0.180194 16 H 2.328044 0.370881 -1.282289 17 C 3.635006 -0.277725 0.305427 18 H 2.342669 1.428854 0.122920 19 H 3.625864 -1.349016 0.026516 20 H 3.665582 -0.244832 1.403314 21 N 4.801631 0.458937 -0.191704 22 H 4.841897 0.412475 -1.210387 23 H 5.665413 0.044415 0.157396 24 H -4.559723 0.393667 -0.213358 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.6446378873 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:45:57 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000100 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:45:57 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1692 shell pairs There are 11679 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.52E-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 Tue Jan 17 09:45:57 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0091010896 2.48E-03 using static schedular for incremental DFT 2 -497.0171446386 2.06E-04 using static schedular for incremental DFT 3 -497.0172341776 2.15E-04 using static schedular for incremental DFT 4 -497.0173690566 8.06E-05 using static schedular for incremental DFT 5 -497.0173860178 3.07E-05 using static schedular for incremental DFT 6 -497.0173889430 6.98E-06 using static schedular for incremental DFT 7 -497.0173890712 2.64E-06 using static schedular for incremental DFT 8 -497.0173891165 3.80E-07 using static schedular for incremental DFT 9 -497.0173891392 2.27E-07 using static schedular for incremental DFT 10 -497.0173892335 4.43E-08 Convergence criterion met --------------------------------------- SCF time: CPU 40.18 s wall 57.57 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:46:55 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.702020 2 C -0.076349 3 C 0.567968 4 O -0.461250 5 H 0.298193 6 O -0.576780 7 H 0.312056 8 H 0.171487 9 C -0.258667 10 H 0.167345 11 H 0.127167 12 C -0.259082 13 H 0.156510 14 H 0.125612 15 C -0.250348 16 H 0.119373 17 C -0.127388 18 H 0.146779 19 H 0.109744 20 H 0.136327 21 N -0.720593 22 H 0.290441 23 H 0.294361 24 H 0.409115 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0443 Y -2.1677 Z -0.8852 Tot 2.5638 Quadrupole Moments (Debye-Ang) XX -49.2673 XY -2.0388 YY -70.1024 XZ -1.1306 YZ -0.4160 ZZ -57.4713 Traceless Quadrupole Moments (Debye-Ang) QXX 29.0392 QYY -33.4662 QZZ 4.4271 QXY -6.1163 QXZ -3.3919 QYZ -1.2481 Octapole Moments (Debye-Ang^2) XXX -45.9203 XXY -35.0814 XYY -9.1550 YYY -6.7620 XXZ -15.5791 XYZ 0.1212 YYZ -3.3289 XZZ -3.9062 YZZ -1.2183 ZZZ -5.8663 Traceless Octapole Moments (Debye-Ang^2) XXX -157.9713 YYY 286.1256 ZZZ 134.9745 XXY -397.0366 XXZ -159.3634 XYY 39.6200 XYZ 1.8178 XZZ 118.3513 YYZ 24.3888 YZZ 110.9111 Hexadecapole Moments (Debye-Ang^3) XXXX -2370.0861 XXXY -194.8329 XXYY -626.7629 XYYY 18.1897 YYYY -379.4395 XXXZ -35.7689 XXYZ -19.9320 XYYZ 3.6317 YYYZ -3.0069 XXZZ -477.4401 XYZZ 2.6540 YYZZ -76.9840 XZZZ -8.7546 YZZZ -1.7327 ZZZZ -116.9825 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16767.0400 XXXY -12627.9359 XXXZ -1915.6033 XXYY -13134.6152 XXYZ -1733.7775 XXZZ -3632.4247 XYYY 9739.4316 XYYZ 994.7101 XYZZ 2888.5043 XZZZ 920.8932 YYYY 10585.6870 YYYZ 761.5264 YYZZ 2548.9283 YZZZ 972.2511 ZZZZ 1083.4965 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:46:55 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000086 0.0004500 -0.0010395 0.0002455 0.0001865 -0.0003094 2 -0.0000345 0.0005317 0.0006836 0.0009924 -0.0001026 -0.0016079 3 0.0007145 0.0001310 -0.0024391 0.0005490 -0.0008853 -0.0007364 7 8 9 10 11 12 1 -0.0002850 -0.0000315 -0.0003734 0.0002733 -0.0000858 -0.0001338 2 -0.0006967 -0.0006324 -0.0004932 0.0005398 0.0002563 0.0005917 3 0.0002434 0.0005772 0.0005988 -0.0001500 -0.0002198 -0.0003899 13 14 15 16 17 18 1 -0.0000878 0.0000892 0.0001525 -0.0000328 -0.0008494 -0.0001176 2 -0.0003879 -0.0001221 -0.0008081 0.0001063 0.0007885 0.0005175 3 -0.0000367 0.0004426 0.0006527 -0.0003468 0.0000935 0.0000097 19 20 21 22 23 24 1 0.0000711 -0.0001575 -0.0005972 -0.0001116 0.0015928 0.0011600 2 -0.0001243 -0.0000366 -0.0024202 0.0014759 0.0004312 0.0005516 3 -0.0000099 0.0004231 -0.0003908 -0.0015240 0.0011754 0.0015178 Max gradient component = 2.439E-03 RMS gradient = 7.402E-04 Gradient time: CPU 16.10 s wall 24.31 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:47:20 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 N -1.541200 -1.751746 -0.274437 2 C -1.479733 -0.409140 0.302005 3 C -2.719656 0.473861 0.083621 4 O -2.755559 1.679728 0.198775 5 H -1.644043 -1.685923 -1.287680 6 O -3.833057 -0.257206 -0.191712 7 H -2.369121 -2.240451 0.061563 8 H -1.426327 -0.537689 1.395676 9 C -0.212188 0.332070 -0.152140 10 H -0.270549 1.368835 0.197237 11 H -0.211113 0.381277 -1.252603 12 C 1.079368 -0.329860 0.338025 13 H 1.078783 -1.383939 0.033588 14 H 1.088035 -0.328503 1.439382 15 C 2.338966 0.372932 -0.180194 16 H 2.328044 0.370881 -1.282289 17 C 3.635006 -0.277725 0.305427 18 H 2.342669 1.428854 0.122920 19 H 3.625864 -1.349016 0.026516 20 H 3.665582 -0.244832 1.403314 21 N 4.801631 0.458937 -0.191704 22 H 4.841897 0.412475 -1.210387 23 H 5.665413 0.044415 0.157396 24 H -4.559723 0.393667 -0.213358 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017389234 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000624 0.000681 0.001734 0.001971 0.002915 0.004696 0.006863 0.012829 0.020933 0.024824 0.033449 0.034726 0.035728 0.036191 0.036456 0.037526 0.039452 0.042587 0.047735 0.052967 0.054599 0.060791 0.073759 0.075429 0.077221 0.080110 0.112467 0.116623 0.120715 0.122651 0.122893 0.123908 0.125144 0.149496 0.155521 0.176152 0.179098 0.187753 0.195375 0.197907 0.216121 0.229259 0.254471 0.259997 0.265957 0.280652 0.283137 0.311405 0.314976 0.317441 0.318945 0.320348 0.320719 0.324009 0.325587 0.326827 0.328062 0.336202 0.349103 0.412100 0.430899 0.453925 0.456197 0.459838 0.515397 0.936355 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00049521 Step Taken. Stepsize is 0.231296 Maximum Tolerance Cnvgd? Gradient 0.001888 0.000300 NO Displacement 0.093671 0.001200 NO Energy change -0.000057 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.250339 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.540384 -1.745618 -0.273985 2 C -1.477690 -0.407801 0.312205 3 C -2.719279 0.469654 0.093133 4 O -2.756818 1.676340 0.181309 5 H -1.636257 -1.673935 -1.285328 6 O -3.830743 -0.268003 -0.171853 7 H -2.367728 -2.234807 0.056670 8 H -1.420106 -0.538547 1.402818 9 C -0.214150 0.339524 -0.144800 10 H -0.272916 1.369958 0.216778 11 H -0.218747 0.395871 -1.242992 12 C 1.079776 -0.327188 0.333826 13 H 1.080688 -1.373925 0.011906 14 H 1.091308 -0.340073 1.433034 15 C 2.336581 0.386591 -0.178799 16 H 2.324459 0.397643 -1.278737 17 C 3.633150 -0.269487 0.299363 18 H 2.341076 1.434995 0.142186 19 H 3.621937 -1.339221 0.020931 20 H 3.672126 -0.233581 1.394939 21 N 4.799416 0.467601 -0.209538 22 H 4.863831 0.315848 -1.214124 23 H 5.646230 0.052504 0.174041 24 H -4.566773 0.367558 -0.244042 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.0057148285 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:47:20 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000099 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:47:20 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1693 shell pairs There are 11680 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.50E-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 Tue Jan 17 09:47:20 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0201562647 7.54E-04 using static schedular for incremental DFT 2 -497.0173989191 9.17E-05 using static schedular for incremental DFT 3 -497.0174133709 9.36E-05 using static schedular for incremental DFT 4 -497.0174419771 2.13E-05 using static schedular for incremental DFT 5 -497.0174429995 1.12E-05 using static schedular for incremental DFT 6 -497.0174433664 3.30E-06 using static schedular for incremental DFT 7 -497.0174433537 1.70E-06 using static schedular for incremental DFT 8 -497.0174433574 1.62E-07 using static schedular for incremental DFT 9 -497.0174433906 7.63E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.99 s wall 70.35 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:48:31 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.702504 2 C -0.077089 3 C 0.568852 4 O -0.460298 5 H 0.298191 6 O -0.578590 7 H 0.312553 8 H 0.171359 9 C -0.258681 10 H 0.167333 11 H 0.127563 12 C -0.259575 13 H 0.156012 14 H 0.125454 15 C -0.246335 16 H 0.120181 17 C -0.139711 18 H 0.147091 19 H 0.111339 20 H 0.136958 21 N -0.712058 22 H 0.289570 23 H 0.292937 24 H 0.409449 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0369 Y -2.2918 Z -0.8411 Tot 2.6524 Quadrupole Moments (Debye-Ang) XX -49.1385 XY -2.5954 YY -70.2618 XZ -0.4381 YZ -0.0492 ZZ -57.3614 Traceless Quadrupole Moments (Debye-Ang) QXX 29.3463 QYY -34.0238 QZZ 4.6776 QXY -7.7862 QXZ -1.3144 QYZ -0.1476 Octapole Moments (Debye-Ang^2) XXX -47.5007 XXY -38.5422 XYY -9.3626 YYY -7.2552 XXZ -15.2217 XYZ 1.3573 YYZ -2.9316 XZZ -4.0932 YZZ -1.5035 ZZZ -5.8766 Traceless Octapole Moments (Debye-Ang^2) XXX -163.9019 YYY 316.8803 ZZZ 128.1204 XXY -436.2307 XXZ -156.2358 XYY 42.4301 XYZ 20.3601 XZZ 121.4718 YYZ 28.1154 YZZ 119.3504 Hexadecapole Moments (Debye-Ang^3) XXXX -2369.4046 XXXY -208.4135 XXYY -629.8476 XYYY 15.1874 YYYY -378.4385 XXXZ -16.2466 XXYZ -12.7523 XYYZ 5.2556 YYYZ -2.1259 XXZZ -475.5106 XYZZ 0.7481 YYZZ -76.8299 XZZZ -5.9482 YZZZ -1.0732 ZZZZ -116.4008 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16883.5932 XXXY -13221.9059 XXXZ -943.6253 XXYY -13421.6783 XXYZ -1100.8200 XXZZ -3461.9149 XYYY 10256.1880 XYYZ 805.9212 XYZZ 2965.7179 XZZZ 137.7041 YYYY 10866.8174 YYYZ 491.2990 YYZZ 2554.8609 YZZZ 609.5210 ZZZZ 907.0540 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:48:31 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0021953 0.0006383 0.0011165 -0.0000129 0.0005941 -0.0002711 2 0.0001300 0.0003989 0.0004171 -0.0012862 -0.0003193 0.0011803 3 -0.0011264 0.0017581 -0.0007053 -0.0000319 0.0006449 0.0002706 7 8 9 10 11 12 1 0.0009360 -0.0001515 -0.0003012 0.0001527 0.0000108 -0.0001584 2 0.0000947 -0.0000084 0.0014017 -0.0007845 -0.0001932 -0.0014659 3 -0.0000291 -0.0008381 -0.0009794 -0.0000850 0.0007820 0.0011799 13 14 15 16 17 18 1 -0.0000917 0.0000685 0.0003453 -0.0000340 0.0005379 0.0000406 2 0.0009512 0.0001549 0.0015714 -0.0002161 -0.0016127 -0.0007907 3 -0.0000463 -0.0007513 -0.0010881 0.0007134 0.0002170 0.0002101 19 20 21 22 23 24 1 -0.0001324 0.0000430 0.0005253 -0.0000367 -0.0015348 -0.0000892 2 0.0004259 0.0000297 0.0022775 -0.0011828 -0.0002755 -0.0008980 3 -0.0000202 -0.0006612 -0.0009822 0.0024357 -0.0009704 0.0001033 Max gradient component = 2.436E-03 RMS gradient = 8.602E-04 Gradient time: CPU 16.00 s wall 31.85 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:49:04 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 N -1.540384 -1.745618 -0.273985 2 C -1.477690 -0.407801 0.312205 3 C -2.719279 0.469654 0.093133 4 O -2.756818 1.676340 0.181309 5 H -1.636257 -1.673935 -1.285328 6 O -3.830743 -0.268003 -0.171853 7 H -2.367728 -2.234807 0.056670 8 H -1.420106 -0.538547 1.402818 9 C -0.214150 0.339524 -0.144800 10 H -0.272916 1.369958 0.216778 11 H -0.218747 0.395871 -1.242992 12 C 1.079776 -0.327188 0.333826 13 H 1.080688 -1.373925 0.011906 14 H 1.091308 -0.340073 1.433034 15 C 2.336581 0.386591 -0.178799 16 H 2.324459 0.397643 -1.278737 17 C 3.633150 -0.269487 0.299363 18 H 2.341076 1.434995 0.142186 19 H 3.621937 -1.339221 0.020931 20 H 3.672126 -0.233581 1.394939 21 N 4.799416 0.467601 -0.209538 22 H 4.863831 0.315848 -1.214124 23 H 5.646230 0.052504 0.174041 24 H -4.566773 0.367558 -0.244042 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017443391 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000657 0.000756 0.001734 0.002026 0.003065 0.004702 0.006862 0.015334 0.019968 0.030408 0.033560 0.034770 0.035684 0.036309 0.036912 0.037535 0.039477 0.042072 0.046297 0.051134 0.053609 0.060842 0.073734 0.075366 0.077051 0.080081 0.113258 0.118025 0.120448 0.122519 0.123283 0.123774 0.129735 0.149929 0.156164 0.175632 0.179693 0.188898 0.196406 0.199496 0.215960 0.229886 0.255185 0.260090 0.270781 0.280901 0.287950 0.311994 0.314966 0.318043 0.318943 0.320641 0.321764 0.324463 0.326639 0.327165 0.328124 0.336157 0.349003 0.413101 0.438146 0.456078 0.456793 0.460669 0.514303 0.939029 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00029166 Step Taken. Stepsize is 0.189450 Maximum Tolerance Cnvgd? Gradient 0.002112 0.000300 NO Displacement 0.076114 0.001200 NO Energy change -0.000054 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.213161 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.544608 -1.752486 -0.266719 2 C -1.477554 -0.411542 0.313761 3 C -2.718300 0.470594 0.099958 4 O -2.756770 1.675450 0.216829 5 H -1.663224 -1.671251 -1.276188 6 O -3.826594 -0.259270 -0.197729 7 H -2.383610 -2.223255 0.065417 8 H -1.416316 -0.538785 1.405865 9 C -0.212401 0.329693 -0.148852 10 H -0.270612 1.363952 0.205063 11 H -0.218056 0.379803 -1.248462 12 C 1.082095 -0.333501 0.332656 13 H 1.083492 -1.384249 0.019597 14 H 1.092959 -0.339935 1.433059 15 C 2.339227 0.376505 -0.182925 16 H 2.330531 0.375995 -1.284104 17 C 3.637230 -0.270370 0.304739 18 H 2.339591 1.430339 0.123445 19 H 3.632022 -1.341175 0.026838 20 H 3.668179 -0.235118 1.401547 21 N 4.803891 0.469136 -0.194006 22 H 4.847381 0.387541 -1.209435 23 H 5.659592 0.042077 0.156622 24 H -4.559156 0.381753 -0.268034 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.7685579281 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:49:04 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000101 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:49:04 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1692 shell pairs There are 11679 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.51E-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 Tue Jan 17 09:49:04 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0112501301 7.85E-04 using static schedular for incremental DFT 2 -497.0175403176 7.48E-05 using static schedular for incremental DFT 3 -497.0175487486 8.13E-05 using static schedular for incremental DFT 4 -497.0175706950 1.54E-05 using static schedular for incremental DFT 5 -497.0175713869 6.63E-06 using static schedular for incremental DFT 6 -497.0175715095 2.42E-06 using static schedular for incremental DFT 7 -497.0175715401 1.06E-06 using static schedular for incremental DFT 8 -497.0175715406 2.99E-07 using static schedular for incremental DFT 9 -497.0175714823 8.10E-08 Convergence criterion met --------------------------------------- SCF time: CPU 36.73 s wall 82.61 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:50:27 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.698746 2 C -0.079664 3 C 0.568055 4 O -0.460364 5 H 0.297351 6 O -0.578463 7 H 0.311627 8 H 0.171683 9 C -0.258532 10 H 0.167476 11 H 0.127337 12 C -0.259157 13 H 0.156675 14 H 0.125901 15 C -0.249691 16 H 0.119809 17 C -0.132607 18 H 0.147212 19 H 0.110396 20 H 0.136942 21 N -0.716465 22 H 0.289697 23 H 0.293726 24 H 0.409801 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0839 Y -2.1796 Z -0.9472 Tot 2.6120 Quadrupole Moments (Debye-Ang) XX -49.1504 XY -2.3703 YY -70.3632 XZ -0.6310 YZ -0.4631 ZZ -57.4576 Traceless Quadrupole Moments (Debye-Ang) QXX 29.5201 QYY -34.1183 QZZ 4.5982 QXY -7.1110 QXZ -1.8930 QYZ -1.3893 Octapole Moments (Debye-Ang^2) XXX -48.4614 XXY -37.0539 XYY -9.1174 YYY -6.1412 XXZ -17.6890 XYZ 0.8731 YYZ -3.4570 XZZ -4.2011 YZZ -1.2113 ZZZ -6.2952 Traceless Octapole Moments (Debye-Ang^2) XXX -170.9015 YYY 307.5402 ZZZ 152.5428 XXY -422.5899 XXZ -183.0114 XYY 48.5781 XYZ 13.0970 XZZ 122.3235 YYZ 30.4686 YZZ 115.0497 Hexadecapole Moments (Debye-Ang^3) XXXX -2374.5448 XXXY -203.1596 XXYY -628.7613 XYYY 14.5047 YYYY -380.6444 XXXZ -23.2325 XXYZ -19.3745 XYYZ 4.7162 YYYZ -3.6111 XXZZ -476.6512 XYZZ 1.6101 YYZZ -77.2081 XZZZ -7.0058 YZZZ -2.1375 ZZZZ -117.4222 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16728.2811 XXXY -12914.7436 XXXZ -1290.9147 XXYY -13234.9319 XXYZ -1659.5389 XXZZ -3493.3492 XYYY 9940.0095 XYYZ 878.0290 XYZZ 2974.7341 XZZZ 412.8857 YYYY 10686.9074 YYYZ 745.1880 YYZZ 2548.0245 YZZZ 914.3508 ZZZZ 945.3246 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:50:28 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0008130 0.0001095 0.0004612 -0.0002136 -0.0004800 -0.0000073 2 -0.0006520 0.0001679 -0.0002277 -0.0001263 0.0002260 0.0005219 3 0.0002079 -0.0000918 -0.0004885 0.0000196 0.0005517 0.0003673 7 8 9 10 11 12 1 0.0000245 -0.0001923 -0.0000409 -0.0000285 0.0000036 -0.0000296 2 0.0007078 -0.0002033 0.0000087 -0.0001625 0.0000218 -0.0001949 3 -0.0004849 -0.0001086 -0.0000674 -0.0000546 0.0001829 0.0000152 13 14 15 16 17 18 1 -0.0000771 0.0000248 -0.0001841 -0.0000162 -0.0001243 0.0000535 2 0.0001021 -0.0000223 0.0001888 -0.0000087 -0.0000399 -0.0001523 3 -0.0000114 -0.0000993 -0.0000364 0.0001545 0.0002270 -0.0000296 19 20 21 22 23 24 1 0.0000299 0.0000138 0.0004478 -0.0000187 -0.0001517 -0.0004172 2 0.0001674 -0.0000058 -0.0003820 0.0001530 0.0001795 -0.0002671 3 -0.0000208 -0.0001496 -0.0000788 0.0001679 -0.0001419 -0.0000304 Max gradient component = 8.130E-04 RMS gradient = 2.547E-04 Gradient time: CPU 15.66 s wall 31.12 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:50:59 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 N -1.544608 -1.752486 -0.266719 2 C -1.477554 -0.411542 0.313761 3 C -2.718300 0.470594 0.099958 4 O -2.756770 1.675450 0.216829 5 H -1.663224 -1.671251 -1.276188 6 O -3.826594 -0.259270 -0.197729 7 H -2.383610 -2.223255 0.065417 8 H -1.416316 -0.538785 1.405865 9 C -0.212401 0.329693 -0.148852 10 H -0.270612 1.363952 0.205063 11 H -0.218056 0.379803 -1.248462 12 C 1.082095 -0.333501 0.332656 13 H 1.083492 -1.384249 0.019597 14 H 1.092959 -0.339935 1.433059 15 C 2.339227 0.376505 -0.182925 16 H 2.330531 0.375995 -1.284104 17 C 3.637230 -0.270370 0.304739 18 H 2.339591 1.430339 0.123445 19 H 3.632022 -1.341175 0.026838 20 H 3.668179 -0.235118 1.401547 21 N 4.803891 0.469136 -0.194006 22 H 4.847381 0.387541 -1.209435 23 H 5.659592 0.042077 0.156622 24 H -4.559156 0.381753 -0.268034 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017571482 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000667 0.000816 0.001721 0.001929 0.002830 0.004713 0.006852 0.019701 0.021079 0.029892 0.033645 0.034935 0.035804 0.036358 0.036652 0.037557 0.039550 0.041417 0.047014 0.050937 0.053543 0.060771 0.073742 0.075366 0.077099 0.080081 0.110181 0.117332 0.120756 0.122516 0.123268 0.124290 0.128563 0.149859 0.155776 0.175388 0.178857 0.189153 0.195041 0.197655 0.216205 0.229587 0.255000 0.260001 0.266441 0.280832 0.285194 0.311986 0.316283 0.318824 0.319123 0.320632 0.322824 0.323868 0.326503 0.326912 0.328087 0.335573 0.350662 0.412726 0.431805 0.455999 0.456508 0.462403 0.514668 0.938019 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00010655 Step Taken. Stepsize is 0.157767 Maximum Tolerance Cnvgd? Gradient 0.000706 0.000300 NO Displacement 0.068890 0.001200 NO Energy change -0.000128 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.211013 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.547076 -1.753946 -0.268886 2 C -1.480735 -0.415127 0.312594 3 C -2.718413 0.474490 0.107974 4 O -2.756226 1.674357 0.273757 5 H -1.690184 -1.683057 -1.276523 6 O -3.822386 -0.239155 -0.239245 7 H -2.355352 -2.255354 0.095778 8 H -1.414803 -0.542414 1.405517 9 C -0.214452 0.325274 -0.150752 10 H -0.271992 1.360555 0.203325 11 H -0.220736 0.375879 -1.251322 12 C 1.080838 -0.336551 0.330401 13 H 1.083479 -1.389017 0.019806 14 H 1.092104 -0.342025 1.431738 15 C 2.336850 0.373172 -0.186797 16 H 2.328014 0.370798 -1.288933 17 C 3.636322 -0.268491 0.302000 18 H 2.334108 1.429100 0.116012 19 H 3.634503 -1.341157 0.027473 20 H 3.666569 -0.231304 1.399774 21 N 4.799423 0.473967 -0.197686 22 H 4.854955 0.381169 -1.212576 23 H 5.658007 0.064678 0.170354 24 H -4.543827 0.416059 -0.294842 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.6019181974 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:51:00 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000105 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:51:00 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1693 shell pairs There are 11685 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.52E-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 Tue Jan 17 09:51:00 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0123975388 1.17E-03 using static schedular for incremental DFT 2 -497.0175520201 7.50E-05 using static schedular for incremental DFT 3 -497.0175695553 8.06E-05 using static schedular for incremental DFT 4 -497.0175867447 3.60E-05 using static schedular for incremental DFT 5 -497.0175902258 1.24E-05 using static schedular for incremental DFT 6 -497.0175907139 3.46E-06 using static schedular for incremental DFT 7 -497.0175907254 1.22E-06 using static schedular for incremental DFT 8 -497.0175907261 2.19E-07 using static schedular for incremental DFT 9 -497.0175907050 9.20E-08 Convergence criterion met --------------------------------------- SCF time: CPU 36.67 s wall 62.52 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:52:03 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.700464 2 C -0.076946 3 C 0.566715 4 O -0.461555 5 H 0.298998 6 O -0.576290 7 H 0.310749 8 H 0.171132 9 C -0.257884 10 H 0.167361 11 H 0.127027 12 C -0.258848 13 H 0.156336 14 H 0.125290 15 C -0.248629 16 H 0.119630 17 C -0.132111 18 H 0.146850 19 H 0.110113 20 H 0.136505 21 N -0.716706 22 H 0.289901 23 H 0.293715 24 H 0.409111 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0319 Y -2.2329 Z -0.9418 Tot 2.6340 Quadrupole Moments (Debye-Ang) XX -49.2036 XY -2.2323 YY -70.0449 XZ -0.4192 YZ -0.8006 ZZ -57.5149 Traceless Quadrupole Moments (Debye-Ang) QXX 29.1526 QYY -33.3713 QZZ 4.2187 QXY -6.6969 QXZ -1.2575 QYZ -2.4019 Octapole Moments (Debye-Ang^2) XXX -44.4314 XXY -36.1081 XYY -10.0633 YYY -7.3328 XXZ -17.3261 XYZ 2.0061 YYZ -3.6175 XZZ -3.9491 YZZ -1.4614 ZZZ -6.4147 Traceless Octapole Moments (Debye-Ang^2) XXX -140.4764 YYY 294.1291 ZZZ 150.0041 XXY -406.9145 XXZ -177.8170 XYY 24.3815 XYZ 30.0909 XZZ 116.0949 YYZ 27.8129 YZZ 112.7853 Hexadecapole Moments (Debye-Ang^3) XXXX -2371.7259 XXXY -200.3265 XXYY -626.7747 XYYY 16.8694 YYYY -378.5792 XXXZ -18.4467 XXYZ -21.9868 XYYZ 5.8514 YYYZ -6.3691 XXZZ -476.1365 XYZZ 2.3203 YYZZ -77.6488 XZZZ -6.4049 YZZZ -3.7029 ZZZZ -119.1345 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16611.0809 XXXY -12883.1281 XXXZ -1081.8914 XXYY -13138.4267 XXYZ -1838.2757 XXZZ -3472.6543 XYYY 9922.4414 XYYZ 899.3953 XYZZ 2960.6867 XZZZ 182.4961 YYYY 10644.3899 YYYZ 742.2610 YYZZ 2494.0367 YZZZ 1096.0148 ZZZZ 978.6175 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:52:03 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0004776 0.0000202 -0.0004258 -0.0000364 0.0001674 -0.0002850 2 0.0003484 0.0003667 0.0000722 0.0007131 0.0000254 -0.0007260 3 -0.0000031 -0.0006685 -0.0009986 0.0003241 -0.0007430 0.0002074 7 8 9 10 11 12 1 -0.0003101 -0.0000861 -0.0000830 -0.0000156 -0.0000502 0.0001366 2 -0.0007401 -0.0001038 -0.0009183 0.0004155 0.0001868 0.0007671 3 0.0006300 0.0006819 0.0005622 0.0000802 -0.0003969 -0.0004522 13 14 15 16 17 18 1 0.0000891 0.0000015 0.0001554 -0.0000176 -0.0000277 -0.0001111 2 -0.0005063 -0.0001707 -0.0008171 0.0001116 0.0006735 0.0004854 3 -0.0000177 0.0004033 0.0006166 -0.0004097 -0.0003939 0.0000489 19 20 21 22 23 24 1 0.0000024 -0.0000354 -0.0009109 0.0000567 0.0008523 0.0004359 2 -0.0003403 -0.0001152 -0.0003678 0.0003040 -0.0001003 0.0004361 3 -0.0000569 0.0004706 0.0001128 -0.0008682 0.0005767 0.0002942 Max gradient component = 9.986E-04 RMS gradient = 4.429E-04 Gradient time: CPU 15.45 s wall 24.10 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:52:28 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 8 Coordinates (Angstroms) ATOM X Y Z 1 N -1.547076 -1.753946 -0.268886 2 C -1.480735 -0.415127 0.312594 3 C -2.718413 0.474490 0.107974 4 O -2.756226 1.674357 0.273757 5 H -1.690184 -1.683057 -1.276523 6 O -3.822386 -0.239155 -0.239245 7 H -2.355352 -2.255354 0.095778 8 H -1.414803 -0.542414 1.405517 9 C -0.214452 0.325274 -0.150752 10 H -0.271992 1.360555 0.203325 11 H -0.220736 0.375879 -1.251322 12 C 1.080838 -0.336551 0.330401 13 H 1.083479 -1.389017 0.019806 14 H 1.092104 -0.342025 1.431738 15 C 2.336850 0.373172 -0.186797 16 H 2.328014 0.370798 -1.288933 17 C 3.636322 -0.268491 0.302000 18 H 2.334108 1.429100 0.116012 19 H 3.634503 -1.341157 0.027473 20 H 3.666569 -0.231304 1.399774 21 N 4.799423 0.473967 -0.197686 22 H 4.854955 0.381169 -1.212576 23 H 5.658007 0.064678 0.170354 24 H -4.543827 0.416059 -0.294842 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017590705 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000763 0.000916 0.001514 0.001813 0.002584 0.004712 0.006640 0.019808 0.027492 0.030792 0.033608 0.034839 0.035676 0.036315 0.036874 0.037620 0.039498 0.040683 0.044888 0.050474 0.053496 0.061611 0.073835 0.075405 0.077498 0.080080 0.116822 0.120474 0.122260 0.122940 0.123738 0.125146 0.131719 0.149880 0.157187 0.176113 0.180532 0.189078 0.196738 0.201669 0.216516 0.233296 0.255000 0.259974 0.277158 0.281075 0.297330 0.311999 0.317721 0.318608 0.319337 0.321194 0.322303 0.325010 0.326666 0.327750 0.328290 0.335938 0.351201 0.414795 0.444448 0.456033 0.457318 0.462123 0.516116 0.940723 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00008934 Step Taken. Stepsize is 0.185931 Maximum Tolerance Cnvgd? Gradient 0.001141 0.000300 NO Displacement 0.099942 0.001200 NO Energy change -0.000019 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.188929 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.554304 -1.759630 -0.252959 2 C -1.480645 -0.418534 0.321664 3 C -2.716235 0.473937 0.120443 4 O -2.758319 1.667971 0.321578 5 H -1.648430 -1.693371 -1.266656 6 O -3.811935 -0.230277 -0.269556 7 H -2.390987 -2.237312 0.075700 8 H -1.409062 -0.540523 1.414019 9 C -0.215967 0.320559 -0.151139 10 H -0.272121 1.357036 0.198385 11 H -0.226418 0.364543 -1.251546 12 C 1.080746 -0.338896 0.328722 13 H 1.083729 -1.391185 0.019338 14 H 1.093824 -0.341659 1.429573 15 C 2.335469 0.371675 -0.191624 16 H 2.328588 0.361685 -1.293271 17 C 3.635577 -0.264164 0.304043 18 H 2.330001 1.428849 0.104838 19 H 3.637122 -1.337835 0.035222 20 H 3.663223 -0.219986 1.401113 21 N 4.799033 0.478558 -0.196416 22 H 4.844847 0.391259 -1.211948 23 H 5.656229 0.055714 0.157618 24 H -4.534976 0.423488 -0.318202 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.6919069223 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:52:28 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000109 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:52:28 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1692 shell pairs There are 11677 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.50E-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 Tue Jan 17 09:52:28 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0171538264 9.38E-04 using static schedular for incremental DFT 2 -497.0176090709 5.84E-05 using static schedular for incremental DFT 3 -497.0176301815 3.64E-05 using static schedular for incremental DFT 4 -497.0176340738 1.69E-05 using static schedular for incremental DFT 5 -497.0176347150 1.03E-05 using static schedular for incremental DFT 6 -497.0176350261 2.90E-06 using static schedular for incremental DFT 7 -497.0176350600 7.26E-07 using static schedular for incremental DFT 8 -497.0176350539 1.48E-07 using static schedular for incremental DFT 9 -497.0176350474 6.03E-08 Convergence criterion met --------------------------------------- SCF time: CPU 36.45 s wall 73.24 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:53:42 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.701749 2 C -0.074534 3 C 0.566519 4 O -0.461729 5 H 0.298449 6 O -0.576570 7 H 0.311251 8 H 0.171665 9 C -0.261209 10 H 0.168387 11 H 0.127054 12 C -0.258562 13 H 0.156114 14 H 0.126550 15 C -0.249876 16 H 0.119648 17 C -0.132490 18 H 0.147352 19 H 0.110261 20 H 0.137086 21 N -0.716005 22 H 0.289542 23 H 0.293666 24 H 0.409180 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0051 Y -2.1976 Z -1.0620 Tot 2.6396 Quadrupole Moments (Debye-Ang) XX -49.3826 XY -2.4006 YY -70.1408 XZ -0.3519 YZ -0.8487 ZZ -57.6140 Traceless Quadrupole Moments (Debye-Ang) QXX 28.9896 QYY -33.2849 QZZ 4.2953 QXY -7.2017 QXZ -1.0557 QYZ -2.5462 Octapole Moments (Debye-Ang^2) XXX -45.9176 XXY -36.6896 XYY -9.8998 YYY -6.4825 XXZ -18.3326 XYZ 2.4063 YYZ -4.6346 XZZ -3.6915 YZZ -1.5118 ZZZ -7.0196 Traceless Octapole Moments (Debye-Ang^2) XXX -153.1832 YYY 304.9176 ZZZ 164.5875 XXY -416.2922 XXZ -185.0283 XYY 30.0289 XYZ 36.0949 XZZ 123.1543 YYZ 20.4407 YZZ 111.3745 Hexadecapole Moments (Debye-Ang^3) XXXX -2376.7403 XXXY -202.9124 XXYY -625.8740 XYYY 14.7800 YYYY -379.9287 XXXZ -18.1309 XXYZ -24.7433 XYYZ 7.5045 YYYZ -6.7930 XXZZ -477.2380 XYZZ 2.2162 YYZZ -77.9890 XZZZ -5.2188 YZZZ -4.7430 ZZZZ -120.7463 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16472.4182 XXXY -12939.5757 XXXZ -1190.7103 XXYY -12980.9587 XXYZ -2065.0059 XXZZ -3491.4594 XYYY 9918.1266 XYYZ 1025.6542 XYZZ 3021.4491 XZZZ 165.0561 YYYY 10492.1818 YYYZ 885.8712 YYZZ 2488.7769 YZZZ 1179.1347 ZZZZ 1002.6825 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:53:42 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0006490 0.0003943 -0.0002147 0.0000480 0.0003369 -0.0002391 2 -0.0000120 0.0002546 0.0003451 0.0002778 -0.0001574 -0.0006053 3 0.0006054 -0.0002446 -0.0006714 0.0002431 -0.0006495 0.0001020 7 8 9 10 11 12 1 -0.0000405 -0.0000646 0.0000423 0.0001126 0.0000030 -0.0000931 2 -0.0004604 -0.0002276 -0.0000596 0.0002484 0.0000608 0.0002426 3 0.0000303 0.0001556 0.0002251 -0.0000187 -0.0000816 -0.0002158 13 14 15 16 17 18 1 -0.0000663 0.0000166 -0.0000417 -0.0000131 0.0000063 -0.0000044 2 -0.0001377 -0.0000453 -0.0002596 0.0000522 0.0002283 0.0001779 3 -0.0001075 0.0002078 0.0002722 -0.0001273 -0.0002442 -0.0000269 19 20 21 22 23 24 1 0.0000052 0.0000512 -0.0001974 0.0000160 0.0002228 0.0003686 2 -0.0001438 0.0000221 0.0000006 0.0000959 -0.0001238 0.0002263 3 0.0000034 0.0001326 0.0003741 -0.0003156 0.0000305 0.0003207 Max gradient component = 6.714E-04 RMS gradient = 2.483E-04 Gradient time: CPU 15.58 s wall 36.89 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:54:20 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 9 Coordinates (Angstroms) ATOM X Y Z 1 N -1.554304 -1.759630 -0.252959 2 C -1.480645 -0.418534 0.321664 3 C -2.716235 0.473937 0.120443 4 O -2.758319 1.667971 0.321578 5 H -1.648430 -1.693371 -1.266656 6 O -3.811935 -0.230277 -0.269556 7 H -2.390987 -2.237312 0.075700 8 H -1.409062 -0.540523 1.414019 9 C -0.215967 0.320559 -0.151139 10 H -0.272121 1.357036 0.198385 11 H -0.226418 0.364543 -1.251546 12 C 1.080746 -0.338896 0.328722 13 H 1.083729 -1.391185 0.019338 14 H 1.093824 -0.341659 1.429573 15 C 2.335469 0.371675 -0.191624 16 H 2.328588 0.361685 -1.293271 17 C 3.635577 -0.264164 0.304043 18 H 2.330001 1.428849 0.104838 19 H 3.637122 -1.337835 0.035222 20 H 3.663223 -0.219986 1.401113 21 N 4.799033 0.478558 -0.196416 22 H 4.844847 0.391259 -1.211948 23 H 5.656229 0.055714 0.157618 24 H -4.534976 0.423488 -0.318202 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017635047 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000762 0.001014 0.001779 0.002304 0.002730 0.004741 0.006595 0.019892 0.023036 0.029860 0.033528 0.034137 0.035485 0.036152 0.037170 0.037313 0.039200 0.039894 0.043296 0.050030 0.053378 0.061210 0.073832 0.075366 0.077308 0.080118 0.112652 0.116999 0.120991 0.122567 0.123059 0.124472 0.128637 0.149814 0.155757 0.177650 0.183169 0.188975 0.195748 0.198315 0.216278 0.232491 0.255293 0.260128 0.274285 0.282544 0.284471 0.312024 0.316637 0.319039 0.319205 0.320801 0.322280 0.324134 0.326166 0.326744 0.328201 0.335217 0.352374 0.412814 0.433550 0.456039 0.459277 0.461964 0.514767 0.937567 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00012064 Step Taken. Stepsize is 0.208852 Maximum Tolerance Cnvgd? Gradient 0.000758 0.000300 NO Displacement 0.089278 0.001200 NO Energy change -0.000044 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.299782 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.556731 -1.762947 -0.246440 2 C -1.478925 -0.424529 0.333587 3 C -2.712471 0.470667 0.137883 4 O -2.769405 1.649370 0.409447 5 H -1.688165 -1.682569 -1.253674 6 O -3.784834 -0.211797 -0.343784 7 H -2.391360 -2.233577 0.095300 8 H -1.400053 -0.545861 1.423961 9 C -0.217251 0.316032 -0.147019 10 H -0.273750 1.351035 0.203529 11 H -0.232213 0.356800 -1.246506 12 C 1.081771 -0.341579 0.329881 13 H 1.084968 -1.393684 0.023905 14 H 1.099016 -0.339005 1.429573 15 C 2.333319 0.370101 -0.197931 16 H 2.324668 0.353362 -1.298381 17 C 3.635573 -0.260128 0.300044 18 H 2.326510 1.427109 0.094924 19 H 3.640966 -1.334205 0.037081 20 H 3.664577 -0.208097 1.395648 21 N 4.795767 0.484702 -0.207776 22 H 4.849945 0.369857 -1.218795 23 H 5.652295 0.077133 0.162313 24 H -4.515228 0.433711 -0.387828 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.9281483832 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:54:20 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000121 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:54:20 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1695 shell pairs There are 11731 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.45E-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 Tue Jan 17 09:54:21 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0147268182 1.88E-03 using static schedular for incremental DFT 2 -497.0175847541 1.20E-04 using static schedular for incremental DFT 3 -497.0176430835 1.06E-04 using static schedular for incremental DFT 4 -497.0176815687 2.45E-05 using static schedular for incremental DFT 5 -497.0176827454 1.78E-05 using static schedular for incremental DFT 6 -497.0176836151 6.99E-06 using static schedular for incremental DFT 7 -497.0176837549 1.79E-06 using static schedular for incremental DFT 8 -497.0176837670 2.35E-07 using static schedular for incremental DFT 9 -497.0176837686 1.68E-07 using static schedular for incremental DFT 10 -497.0176838771 3.08E-08 Convergence criterion met --------------------------------------- SCF time: CPU 40.30 s wall 83.49 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:55:45 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.698176 2 C -0.076623 3 C 0.564278 4 O -0.461195 5 H 0.298810 6 O -0.576667 7 H 0.309521 8 H 0.171721 9 C -0.260937 10 H 0.168180 11 H 0.127338 12 C -0.259199 13 H 0.156841 14 H 0.126808 15 C -0.249093 16 H 0.120046 17 C -0.134794 18 H 0.147507 19 H 0.110895 20 H 0.137229 21 N -0.715434 22 H 0.289749 23 H 0.293712 24 H 0.409482 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0014 Y -2.1770 Z -1.1018 Tot 2.6375 Quadrupole Moments (Debye-Ang) XX -49.0966 XY -2.3946 YY -70.1448 XZ 0.1875 YZ -1.2585 ZZ -57.7688 Traceless Quadrupole Moments (Debye-Ang) QXX 29.7204 QYY -33.4242 QZZ 3.7038 QXY -7.1838 QXZ 0.5625 QYZ -3.7756 Octapole Moments (Debye-Ang^2) XXX -45.2599 XXY -37.2435 XYY -10.4157 YYY -5.6655 XXZ -19.0872 XYZ 4.2008 YYZ -4.9980 XZZ -3.3105 YZZ -1.6411 ZZZ -7.4212 Traceless Octapole Moments (Debye-Ang^2) XXX -148.0238 YYY 315.9689 ZZZ 172.2398 XXY -425.0024 XXZ -191.7894 XYY 20.7230 XYZ 63.0121 XZZ 127.3008 YYZ 19.5496 YZZ 109.0334 Hexadecapole Moments (Debye-Ang^3) XXXX -2364.2270 XXXY -199.5243 XXYY -624.1273 XYYY 12.5438 YYYY -378.2693 XXXZ -5.9442 XXYZ -27.4526 XYYZ 9.7453 YYYZ -10.1704 XXZZ -476.6025 XYZZ 2.3934 YYZZ -78.9050 XZZZ -3.6945 YZZZ -7.0916 ZZZZ -124.9365 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16561.9584 XXXY -12643.6348 XXXZ -628.9355 XXYY -13019.5963 XXYZ -2213.1778 XXZZ -3542.3621 XYYY 9623.5219 XYYZ 1021.6551 XYZZ 3020.1129 XZZZ -392.7195 YYYY 10558.5455 YYYZ 940.1453 YYZZ 2461.0508 YZZZ 1273.0324 ZZZZ 1081.3113 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:55:45 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001352 0.0000383 0.0005018 -0.0000438 -0.0004049 0.0000976 2 -0.0005318 -0.0003392 0.0004902 -0.0007329 0.0000717 0.0006837 3 -0.0001139 0.0005836 -0.0007438 0.0000230 0.0009365 0.0003317 7 8 9 10 11 12 1 0.0003750 -0.0001280 -0.0000804 -0.0000201 0.0000230 -0.0001393 2 0.0008241 -0.0000060 0.0007342 -0.0005397 -0.0000778 -0.0008686 3 -0.0006335 -0.0004311 -0.0005033 -0.0000836 0.0004460 0.0004845 13 14 15 16 17 18 1 -0.0000042 -0.0000039 -0.0000137 0.0000172 -0.0000588 0.0000561 2 0.0005134 0.0000587 0.0009060 -0.0000921 -0.0008435 -0.0004905 3 0.0000801 -0.0004485 -0.0006078 0.0004581 0.0004224 0.0000321 19 20 21 22 23 24 1 -0.0000133 0.0000284 0.0007744 -0.0001440 -0.0007120 -0.0002809 2 0.0003575 0.0000647 0.0003205 -0.0001624 0.0001685 -0.0005087 3 -0.0000054 -0.0004843 -0.0004487 0.0009213 -0.0003230 0.0001073 Max gradient component = 9.365E-04 RMS gradient = 4.394E-04 Gradient time: CPU 15.43 s wall 31.41 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:56:17 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 10 Coordinates (Angstroms) ATOM X Y Z 1 N -1.556731 -1.762947 -0.246440 2 C -1.478925 -0.424529 0.333587 3 C -2.712471 0.470667 0.137883 4 O -2.769405 1.649370 0.409447 5 H -1.688165 -1.682569 -1.253674 6 O -3.784834 -0.211797 -0.343784 7 H -2.391360 -2.233577 0.095300 8 H -1.400053 -0.545861 1.423961 9 C -0.217251 0.316032 -0.147019 10 H -0.273750 1.351035 0.203529 11 H -0.232213 0.356800 -1.246506 12 C 1.081771 -0.341579 0.329881 13 H 1.084968 -1.393684 0.023905 14 H 1.099016 -0.339005 1.429573 15 C 2.333319 0.370101 -0.197931 16 H 2.324668 0.353362 -1.298381 17 C 3.635573 -0.260128 0.300044 18 H 2.326510 1.427109 0.094924 19 H 3.640966 -1.334205 0.037081 20 H 3.664577 -0.208097 1.395648 21 N 4.795767 0.484702 -0.207776 22 H 4.849945 0.369857 -1.218795 23 H 5.652295 0.077133 0.162313 24 H -4.515228 0.433711 -0.387828 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017683877 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000667 0.000803 0.001779 0.002369 0.002591 0.004693 0.006580 0.019375 0.029541 0.030001 0.033513 0.033726 0.035430 0.036084 0.037199 0.037480 0.039493 0.040952 0.043055 0.049822 0.053256 0.061202 0.073832 0.075449 0.077490 0.080079 0.116849 0.120482 0.121953 0.122831 0.123014 0.127690 0.134059 0.150313 0.156879 0.177332 0.182935 0.190424 0.196420 0.200761 0.216608 0.232935 0.256480 0.261192 0.277830 0.282419 0.303973 0.312046 0.318007 0.318959 0.319512 0.320797 0.322636 0.325535 0.326716 0.327948 0.331877 0.336692 0.357402 0.415526 0.454217 0.457667 0.459772 0.465490 0.515553 0.942433 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00007876 Step Taken. Stepsize is 0.200828 Maximum Tolerance Cnvgd? Gradient 0.001008 0.000300 NO Displacement 0.072978 0.001200 NO Energy change -0.000049 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.310085 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.559281 -1.768304 -0.234649 2 C -1.481560 -0.431197 0.345839 3 C -2.712805 0.468230 0.155265 4 O -2.785038 1.627629 0.498225 5 H -1.692560 -1.689955 -1.242044 6 O -3.759380 -0.181085 -0.419470 7 H -2.388668 -2.245919 0.111118 8 H -1.396725 -0.550697 1.435928 9 C -0.220968 0.310967 -0.139402 10 H -0.277412 1.345552 0.213829 11 H -0.240549 0.352896 -1.239168 12 C 1.081207 -0.344572 0.331915 13 H 1.083716 -1.398120 0.029501 14 H 1.104034 -0.338416 1.431788 15 C 2.329791 0.365498 -0.204667 16 H 2.319670 0.337759 -1.305262 17 C 3.635040 -0.254851 0.297913 18 H 2.319952 1.425854 0.076976 19 H 3.644275 -1.331685 0.045011 20 H 3.664239 -0.192915 1.393366 21 N 4.792327 0.489267 -0.216664 22 H 4.843848 0.371054 -1.227900 23 H 5.651254 0.085081 0.152439 24 H -4.485418 0.469832 -0.460946 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.8609821003 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:56:17 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000135 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:56:17 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1697 shell pairs There are 11741 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.44E-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 Tue Jan 17 09:56:17 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0101857710 1.93E-03 using static schedular for incremental DFT 2 -497.0176429274 1.28E-04 using static schedular for incremental DFT 3 -497.0176933790 1.29E-04 using static schedular for incremental DFT 4 -497.0177446565 4.56E-05 using static schedular for incremental DFT 5 -497.0177494667 2.31E-05 using static schedular for incremental DFT 6 -497.0177510744 6.18E-06 using static schedular for incremental DFT 7 -497.0177511769 1.72E-06 using static schedular for incremental DFT 8 -497.0177511986 3.36E-07 using static schedular for incremental DFT 9 -497.0177511970 2.11E-07 using static schedular for incremental DFT 10 -497.0177513808 3.46E-08 Convergence criterion met --------------------------------------- SCF time: CPU 40.85 s wall 80.05 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:57:38 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.698529 2 C -0.073601 3 C 0.562067 4 O -0.461909 5 H 0.299767 6 O -0.575530 7 H 0.308596 8 H 0.171274 9 C -0.262144 10 H 0.167917 11 H 0.127425 12 C -0.258822 13 H 0.157033 14 H 0.127284 15 C -0.249483 16 H 0.120030 17 C -0.134271 18 H 0.147520 19 H 0.110789 20 H 0.137344 21 N -0.715513 22 H 0.289669 23 H 0.293789 24 H 0.409299 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9487 Y -2.1690 Z -1.2062 Tot 2.6570 Quadrupole Moments (Debye-Ang) XX -49.3356 XY -2.3687 YY -69.8679 XZ 0.5829 YZ -1.6471 ZZ -57.9868 Traceless Quadrupole Moments (Debye-Ang) QXX 29.1835 QYY -32.4135 QZZ 3.2300 QXY -7.1060 QXZ 1.7488 QYZ -4.9412 Octapole Moments (Debye-Ang^2) XXX -43.1674 XXY -37.2498 XYY -11.2806 YYY -5.3653 XXZ -20.5956 XYZ 5.6866 YYZ -5.7369 XZZ -2.7338 YZZ -1.8564 ZZZ -8.1084 Traceless Octapole Moments (Debye-Ang^2) XXX -132.8747 YYY 319.7640 ZZZ 188.3417 XXY -425.3327 XXZ -205.6105 XYY 2.3364 XYZ 85.2996 XZZ 130.5383 YYZ 17.2688 YZZ 105.5687 Hexadecapole Moments (Debye-Ang^3) XXXX -2368.0969 XXXY -197.3371 XXYY -620.6640 XYYY 12.3939 YYYY -375.2031 XXXZ 2.2711 XXYZ -32.1501 XYYZ 11.9864 YYYZ -12.6236 XXZZ -477.3634 XYZZ 3.1968 YYZZ -79.8913 XZZZ -1.9507 YZZZ -9.1456 ZZZZ -130.2833 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 16236.2260 XXXY -12541.8100 XXXZ -315.3442 XXYY -12729.7411 XXYZ -2569.1582 XXZZ -3506.4849 XYYY 9479.9490 XYYZ 1073.9742 XYZZ 3061.8610 XZZZ -758.6300 YYYY 10357.1446 YYYZ 1094.3387 YYZZ 2372.5965 YZZZ 1474.8195 ZZZZ 1133.8885 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:57:38 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000907 0.0000038 0.0003279 -0.0000707 -0.0001920 -0.0000168 2 -0.0002330 -0.0002709 0.0002995 -0.0004330 0.0000137 0.0005254 3 0.0001449 0.0001008 -0.0005965 0.0000880 0.0004956 0.0003372 7 8 9 10 11 12 1 0.0002115 -0.0000204 0.0000379 -0.0000889 0.0000068 -0.0000632 2 0.0004668 0.0000100 0.0003650 -0.0003599 -0.0000716 -0.0004019 3 -0.0004389 -0.0001920 -0.0002403 0.0000213 0.0002218 0.0002047 13 14 15 16 17 18 1 0.0000679 -0.0000174 -0.0000810 0.0000174 -0.0000078 0.0000541 2 0.0002523 0.0000328 0.0004394 -0.0000613 -0.0004163 -0.0002952 3 0.0000322 -0.0002445 -0.0003133 0.0002424 0.0001487 0.0000095 19 20 21 22 23 24 1 0.0000062 0.0000286 0.0005255 -0.0000892 -0.0004339 -0.0002970 2 0.0001713 0.0000602 0.0002529 -0.0001244 0.0000813 -0.0003030 3 -0.0000182 -0.0002694 -0.0000643 0.0005327 -0.0002585 0.0000562 Max gradient component = 5.965E-04 RMS gradient = 2.543E-04 Gradient time: CPU 15.70 s wall 29.92 s ------------------------------------------------- - Entering optman on Tue Jan 17 09:58:09 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 11 Coordinates (Angstroms) ATOM X Y Z 1 N -1.559281 -1.768304 -0.234649 2 C -1.481560 -0.431197 0.345839 3 C -2.712805 0.468230 0.155265 4 O -2.785038 1.627629 0.498225 5 H -1.692560 -1.689955 -1.242044 6 O -3.759380 -0.181085 -0.419470 7 H -2.388668 -2.245919 0.111118 8 H -1.396725 -0.550697 1.435928 9 C -0.220968 0.310967 -0.139402 10 H -0.277412 1.345552 0.213829 11 H -0.240549 0.352896 -1.239168 12 C 1.081207 -0.344572 0.331915 13 H 1.083716 -1.398120 0.029501 14 H 1.104034 -0.338416 1.431788 15 C 2.329791 0.365498 -0.204667 16 H 2.319670 0.337759 -1.305262 17 C 3.635040 -0.254851 0.297913 18 H 2.319952 1.425854 0.076976 19 H 3.644275 -1.331685 0.045011 20 H 3.664239 -0.192915 1.393366 21 N 4.792327 0.489267 -0.216664 22 H 4.843848 0.371054 -1.227900 23 H 5.651254 0.085081 0.152439 24 H -4.485418 0.469832 -0.460946 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017751381 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000304 0.000780 0.001779 0.002348 0.002663 0.004647 0.006637 0.017932 0.027905 0.029857 0.032033 0.033683 0.035042 0.036148 0.036945 0.037264 0.039022 0.039569 0.043624 0.049699 0.052548 0.061698 0.073835 0.075434 0.077317 0.080058 0.116723 0.119893 0.121308 0.122623 0.123434 0.128035 0.129917 0.149665 0.156670 0.177689 0.182211 0.191795 0.196354 0.201693 0.216472 0.232260 0.257721 0.261498 0.276274 0.283090 0.303361 0.312047 0.317252 0.319013 0.319760 0.320848 0.324661 0.325142 0.326764 0.328252 0.330915 0.334700 0.357237 0.421787 0.441706 0.456419 0.458507 0.462410 0.515145 0.939424 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00016111 Calculated Step too Large. Step scaled by 0.619875 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000597 0.000300 NO Displacement 0.110177 0.001200 NO Energy change -0.000068 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.498171 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.558779 -1.776957 -0.217114 2 C -1.485589 -0.442419 0.367815 3 C -2.713708 0.460105 0.176709 4 O -2.818345 1.584162 0.616293 5 H -1.708740 -1.698031 -1.222340 6 O -3.706837 -0.130734 -0.538621 7 H -2.373042 -2.271452 0.142101 8 H -1.396360 -0.560762 1.457142 9 C -0.227509 0.306167 -0.120804 10 H -0.284408 1.339472 0.238138 11 H -0.253014 0.352544 -1.220696 12 C 1.079359 -0.346731 0.340994 13 H 1.079889 -1.401722 0.042288 14 H 1.111924 -0.336320 1.440878 15 C 2.322471 0.361941 -0.209785 16 H 2.305702 0.323883 -1.310393 17 C 3.632873 -0.248470 0.291395 18 H 2.310841 1.425466 0.061231 19 H 3.643505 -1.328723 0.051921 20 H 3.668917 -0.173310 1.386210 21 N 4.784325 0.492355 -0.239614 22 H 4.831504 0.362838 -1.250188 23 H 5.647803 0.098497 0.131044 24 H -4.423792 0.530102 -0.585662 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 538.8898478084 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 09:58:09 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000160 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 09:58:09 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1698 shell pairs There are 11745 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.47E-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 Tue Jan 17 09:58:10 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0022370561 2.90E-03 using static schedular for incremental DFT 2 -497.0174904165 2.43E-04 using static schedular for incremental DFT 3 -497.0176308492 2.30E-04 using static schedular for incremental DFT 4 -497.0178161050 4.39E-05 using static schedular for incremental DFT 5 -497.0178186007 3.68E-05 using static schedular for incremental DFT 6 -497.0178224505 1.15E-05 using static schedular for incremental DFT 7 -497.0178228419 2.82E-06 using static schedular for incremental DFT 8 -497.0178228751 5.56E-07 using static schedular for incremental DFT 9 -497.0178228824 3.40E-07 using static schedular for incremental DFT 10 -497.0178229641 5.81E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.31 s wall 88.48 s ------------------------------------------------- - Entering anlman on Tue Jan 17 09:59:39 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.698822 2 C -0.069642 3 C 0.558704 4 O -0.462888 5 H 0.301554 6 O -0.573892 7 H 0.307171 8 H 0.170195 9 C -0.263150 10 H 0.166836 11 H 0.127870 12 C -0.258491 13 H 0.157612 14 H 0.127742 15 C -0.249439 16 H 0.120089 17 C -0.133820 18 H 0.147330 19 H 0.110771 20 H 0.137404 21 N -0.715837 22 H 0.289722 23 H 0.293924 24 H 0.409057 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.8576 Y -2.1469 Z -1.3331 Tot 2.6687 Quadrupole Moments (Debye-Ang) XX -49.8136 XY -2.2918 YY -69.3197 XZ 1.2704 YZ -2.1766 ZZ -58.3271 Traceless Quadrupole Moments (Debye-Ang) QXX 28.0197 QYY -30.4988 QZZ 2.4791 QXY -6.8755 QXZ 3.8112 QYZ -6.5298 Octapole Moments (Debye-Ang^2) XXX -38.7396 XXY -37.3046 XYY -12.8715 YYY -4.7107 XXZ -22.8878 XYZ 8.0033 YYZ -6.4501 XZZ -1.7926 YZZ -2.1080 ZZZ -9.0327 Traceless Octapole Moments (Debye-Ang^2) XXX -100.4607 YYY 326.4485 ZZZ 209.8452 XXY -427.1987 XXZ -228.2057 XYY -32.8613 XYZ 120.0493 XZZ 133.3219 YYZ 18.3604 YZZ 100.7502 Hexadecapole Moments (Debye-Ang^3) XXXX -2375.1833 XXXY -191.9922 XXYY -613.8250 XYYY 12.2217 YYYY -368.8764 XXXZ 17.3020 XXYZ -37.9606 XYYZ 15.1266 YYYZ -15.2232 XXZZ -477.5529 XYZZ 4.2975 YYZZ -81.4521 XZZZ 0.8917 YZZZ -11.4756 ZZZZ -139.9205 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 15529.4949 XXXY -12262.8979 XXXZ 317.2978 XXYY -12179.8241 XXYZ -3023.1016 XXZZ -3349.6708 XYYY 9179.5692 XYYZ 1088.4875 XYZZ 3083.3287 XZZZ -1405.7853 YYYY 9975.0321 YYYZ 1289.8309 YYZZ 2204.7919 YZZZ 1733.2707 ZZZZ 1144.8789 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 09:59:39 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001231 0.0000064 -0.0000036 0.0000133 -0.0000510 -0.0002388 2 0.0001287 -0.0002941 -0.0000329 -0.0000961 -0.0000619 0.0003068 3 0.0003310 -0.0002455 -0.0001183 -0.0000190 0.0000240 0.0000920 7 8 9 10 11 12 1 -0.0000007 0.0000833 0.0001317 -0.0000994 0.0000077 -0.0000195 2 -0.0000272 0.0000602 0.0000574 -0.0000924 -0.0000439 0.0000303 3 -0.0001945 0.0000266 0.0000863 0.0000825 -0.0000443 -0.0000158 13 14 15 16 17 18 1 0.0001254 -0.0000152 -0.0000615 -0.0000024 -0.0000153 0.0000468 2 -0.0000158 0.0000160 -0.0000332 0.0000086 -0.0000173 -0.0000535 3 -0.0000165 -0.0000258 -0.0001149 -0.0000097 -0.0000130 0.0000238 19 20 21 22 23 24 1 0.0000168 0.0000043 0.0001493 -0.0000276 -0.0000684 -0.0001046 2 -0.0000138 0.0000333 0.0000923 -0.0000304 0.0000373 0.0000413 3 -0.0000262 -0.0000156 0.0001935 0.0000150 -0.0000596 0.0000439 Max gradient component = 3.310E-04 RMS gradient = 1.005E-04 Gradient time: CPU 15.97 s wall 29.52 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:00:09 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 12 Coordinates (Angstroms) ATOM X Y Z 1 N -1.558779 -1.776957 -0.217114 2 C -1.485589 -0.442419 0.367815 3 C -2.713708 0.460105 0.176709 4 O -2.818345 1.584162 0.616293 5 H -1.708740 -1.698031 -1.222340 6 O -3.706837 -0.130734 -0.538621 7 H -2.373042 -2.271452 0.142101 8 H -1.396360 -0.560762 1.457142 9 C -0.227509 0.306167 -0.120804 10 H -0.284408 1.339472 0.238138 11 H -0.253014 0.352544 -1.220696 12 C 1.079359 -0.346731 0.340994 13 H 1.079889 -1.401722 0.042288 14 H 1.111924 -0.336320 1.440878 15 C 2.322471 0.361941 -0.209785 16 H 2.305702 0.323883 -1.310393 17 C 3.632873 -0.248470 0.291395 18 H 2.310841 1.425466 0.061231 19 H 3.643505 -1.328723 0.051921 20 H 3.668917 -0.173310 1.386210 21 N 4.784325 0.492355 -0.239614 22 H 4.831504 0.362838 -1.250188 23 H 5.647803 0.098497 0.131044 24 H -4.423792 0.530102 -0.585662 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017822964 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000430 0.000777 0.001779 0.002314 0.002631 0.004471 0.006637 0.017495 0.027122 0.029956 0.032026 0.033679 0.035072 0.036143 0.036863 0.037362 0.039177 0.039688 0.043771 0.049495 0.052334 0.061426 0.073837 0.075397 0.077319 0.080041 0.116829 0.120344 0.121354 0.122487 0.123274 0.127758 0.133409 0.149412 0.157337 0.177730 0.181913 0.191787 0.196718 0.206072 0.217059 0.232261 0.257430 0.261766 0.276306 0.282647 0.306618 0.312044 0.316797 0.319000 0.319579 0.320850 0.323937 0.325344 0.326749 0.328121 0.334162 0.335282 0.362059 0.424493 0.449539 0.458301 0.458584 0.463796 0.514962 0.938627 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00004294 Step Taken. Stepsize is 0.204570 Maximum Tolerance Cnvgd? Gradient 0.000909 0.000300 NO Displacement 0.078581 0.001200 NO Energy change -0.000072 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.364421 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.549217 -1.777992 -0.207834 2 C -1.487764 -0.445824 0.384245 3 C -2.717624 0.450624 0.184759 4 O -2.859215 1.546238 0.681890 5 H -1.714592 -1.696830 -1.210360 6 O -3.660491 -0.105011 -0.621554 7 H -2.347013 -2.290820 0.163106 8 H -1.401620 -0.565812 1.473015 9 C -0.232568 0.312195 -0.100597 10 H -0.291667 1.342635 0.267249 11 H -0.260546 0.367382 -1.200047 12 C 1.077198 -0.340706 0.353748 13 H 1.073557 -1.396543 0.057731 14 H 1.117609 -0.327604 1.453403 15 C 2.317568 0.363636 -0.208336 16 H 2.292991 0.319758 -1.308701 17 C 3.630381 -0.247122 0.286413 18 H 2.309818 1.428827 0.056698 19 H 3.634717 -1.329523 0.056004 20 H 3.676462 -0.163152 1.380296 21 N 4.780080 0.484438 -0.260678 22 H 4.812723 0.353566 -1.271836 23 H 5.645500 0.084286 0.098522 24 H -4.377298 0.555255 -0.678193 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.0000792423 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:00:09 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000180 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:00:09 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1697 shell pairs There are 11754 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.49E-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 Tue Jan 17 10:00:10 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0095312119 1.99E-03 using static schedular for incremental DFT 2 -497.0177347037 1.36E-04 using static schedular for incremental DFT 3 -497.0178027769 1.22E-04 using static schedular for incremental DFT 4 -497.0178506748 3.94E-05 using static schedular for incremental DFT 5 -497.0178533762 2.70E-05 using static schedular for incremental DFT 6 -497.0178555981 4.88E-06 using static schedular for incremental DFT 7 -497.0178556427 1.96E-06 using static schedular for incremental DFT 8 -497.0178556657 3.32E-07 using static schedular for incremental DFT 9 -497.0178556492 2.07E-07 using static schedular for incremental DFT 10 -497.0178557846 3.22E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.56 s wall 72.13 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:01:23 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699106 2 C -0.067895 3 C 0.557318 4 O -0.463253 5 H 0.303065 6 O -0.573352 7 H 0.306329 8 H 0.169358 9 C -0.263380 10 H 0.165528 11 H 0.128414 12 C -0.258350 13 H 0.158510 14 H 0.127922 15 C -0.249850 16 H 0.120103 17 C -0.133440 18 H 0.147155 19 H 0.110747 20 H 0.137537 21 N -0.715912 22 H 0.289620 23 H 0.293949 24 H 0.408982 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.8141 Y -2.1407 Z -1.4167 Tot 2.6930 Quadrupole Moments (Debye-Ang) XX -50.4583 XY -2.2089 YY -68.8416 XZ 1.7020 YZ -2.4960 ZZ -58.5390 Traceless Quadrupole Moments (Debye-Ang) QXX 26.4640 QYY -28.6859 QZZ 2.2219 QXY -6.6266 QXZ 5.1059 QYZ -7.4879 Octapole Moments (Debye-Ang^2) XXX -36.8116 XXY -38.3516 XYY -13.7469 YYY -4.2213 XXZ -25.0795 XYZ 9.4110 YYZ -6.6406 XZZ -1.2390 YZZ -2.1785 ZZZ -9.5887 Traceless Octapole Moments (Debye-Ang^2) XXX -85.9970 YYY 339.4434 ZZZ 227.9492 XXY -441.0199 XXZ -252.2661 XYY -50.8105 XYZ 141.1657 XZZ 136.8075 YYZ 24.3169 YZZ 101.5765 Hexadecapole Moments (Debye-Ang^3) XXXX -2390.9470 XXXY -188.5329 XXYY -609.2120 XYYY 13.2626 YYYY -361.9597 XXXZ 26.9064 XXYZ -41.5203 XYYZ 16.7339 YYYZ -16.2826 XXZZ -477.7058 XYZZ 5.0724 YYZZ -82.2579 XZZZ 2.7609 YZZZ -12.5966 ZZZZ -147.2220 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 14812.0809 XXXY -12137.0488 XXXZ 737.1186 XXYY -11713.2872 XXYZ -3312.5837 XXZZ -3098.7937 XYYY 9051.4798 XYYZ 1061.0377 XYZZ 3085.5690 XZZZ -1798.1563 YYYY 9656.5765 YYYZ 1431.4554 YYZZ 2056.7106 YZZZ 1881.1283 ZZZZ 1042.0830 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:01:23 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000799 -0.0000737 0.0001227 -0.0000030 0.0001159 -0.0002983 2 0.0003449 0.0000601 0.0000614 -0.0001013 -0.0000622 -0.0000229 3 -0.0001225 0.0001901 -0.0001665 0.0000004 -0.0001660 0.0001128 7 8 9 10 11 12 1 -0.0000416 0.0000967 0.0000247 -0.0000983 -0.0000085 0.0000498 2 -0.0002812 0.0000555 -0.0001352 -0.0000266 0.0000120 0.0001712 3 0.0001408 0.0000688 0.0000171 0.0001154 -0.0000979 -0.0001267 13 14 15 16 17 18 1 0.0001584 0.0000028 -0.0001779 0.0000024 0.0000236 0.0000468 2 -0.0001442 -0.0000247 -0.0001712 0.0000131 0.0001402 0.0000126 3 0.0000082 0.0000386 0.0000296 -0.0000582 -0.0001224 -0.0000183 19 20 21 22 23 24 1 0.0000347 0.0000145 0.0001925 -0.0000062 -0.0000677 -0.0000304 2 -0.0000867 0.0000476 0.0000116 -0.0000025 0.0000041 0.0001243 3 0.0000060 0.0000236 0.0004317 -0.0001282 -0.0001286 -0.0000478 Max gradient component = 4.317E-04 RMS gradient = 1.208E-04 Gradient time: CPU 16.26 s wall 31.22 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:01:54 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 13 Coordinates (Angstroms) ATOM X Y Z 1 N -1.549217 -1.777992 -0.207834 2 C -1.487764 -0.445824 0.384245 3 C -2.717624 0.450624 0.184759 4 O -2.859215 1.546238 0.681890 5 H -1.714592 -1.696830 -1.210360 6 O -3.660491 -0.105011 -0.621554 7 H -2.347013 -2.290820 0.163106 8 H -1.401620 -0.565812 1.473015 9 C -0.232568 0.312195 -0.100597 10 H -0.291667 1.342635 0.267249 11 H -0.260546 0.367382 -1.200047 12 C 1.077198 -0.340706 0.353748 13 H 1.073557 -1.396543 0.057731 14 H 1.117609 -0.327604 1.453403 15 C 2.317568 0.363636 -0.208336 16 H 2.292991 0.319758 -1.308701 17 C 3.630381 -0.247122 0.286413 18 H 2.309818 1.428827 0.056698 19 H 3.634717 -1.329523 0.056004 20 H 3.676462 -0.163152 1.380296 21 N 4.780080 0.484438 -0.260678 22 H 4.812723 0.353566 -1.271836 23 H 5.645500 0.084286 0.098522 24 H -4.377298 0.555255 -0.678193 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017855785 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000119 0.001257 0.001773 0.002342 0.002658 0.004304 0.006675 0.018927 0.027068 0.030101 0.033412 0.034405 0.035840 0.036101 0.037157 0.037593 0.039163 0.040763 0.043132 0.047856 0.051655 0.059992 0.073823 0.075375 0.077316 0.080008 0.116849 0.120404 0.121052 0.122256 0.123105 0.127479 0.132855 0.149202 0.157116 0.178316 0.183995 0.192080 0.196540 0.206516 0.217836 0.233004 0.256294 0.262948 0.275619 0.280723 0.307288 0.312170 0.315269 0.318996 0.319050 0.320987 0.323334 0.325179 0.326850 0.328017 0.332905 0.336938 0.359747 0.415910 0.449069 0.458156 0.458548 0.467626 0.514495 0.937620 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00010391 Calculated Step too Large. Step scaled by 0.484141 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000615 0.000300 NO Displacement 0.107400 0.001200 NO Energy change -0.000033 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.512835 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.538700 -1.785655 -0.187366 2 C -1.491383 -0.453716 0.407445 3 C -2.723101 0.435278 0.196843 4 O -2.922690 1.481010 0.774993 5 H -1.705728 -1.703331 -1.189789 6 O -3.585169 -0.055076 -0.733180 7 H -2.330675 -2.308261 0.183220 8 H -1.408711 -0.571595 1.495975 9 C -0.240644 0.315665 -0.075781 10 H -0.303157 1.344343 0.298142 11 H -0.272138 0.376771 -1.174989 12 C 1.073401 -0.333983 0.370884 13 H 1.065975 -1.391186 0.079402 14 H 1.123390 -0.315859 1.470227 15 C 2.308747 0.366673 -0.206167 16 H 2.271491 0.320058 -1.306301 17 C 3.625764 -0.245341 0.274956 18 H 2.305797 1.433033 0.055671 19 H 3.622130 -1.330105 0.054842 20 H 3.688254 -0.152026 1.367536 21 N 4.769406 0.476113 -0.296534 22 H 4.798786 0.322008 -1.304663 23 H 5.639240 0.091692 0.070439 24 H -4.301299 0.605393 -0.796863 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.1585354877 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:01:55 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000210 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:01:55 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1701 shell pairs There are 11751 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.53E-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 Tue Jan 17 10:01:55 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0010643469 2.94E-03 using static schedular for incremental DFT 2 -497.0175192882 2.58E-04 using static schedular for incremental DFT 3 -497.0176614085 2.48E-04 using static schedular for incremental DFT 4 -497.0178721376 6.06E-05 using static schedular for incremental DFT 5 -497.0178788570 4.05E-05 using static schedular for incremental DFT 6 -497.0178836072 1.13E-05 using static schedular for incremental DFT 7 -497.0178839916 3.00E-06 using static schedular for incremental DFT 8 -497.0178840284 6.45E-07 using static schedular for incremental DFT 9 -497.0178840269 3.36E-07 using static schedular for incremental DFT 10 -497.0178841063 5.79E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.63 s wall 75.18 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:03:11 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699490 2 C -0.064585 3 C 0.555250 4 O -0.463656 5 H 0.304645 6 O -0.573044 7 H 0.305404 8 H 0.168187 9 C -0.264794 10 H 0.163620 11 H 0.129448 12 C -0.258281 13 H 0.159411 14 H 0.128310 15 C -0.248676 16 H 0.120112 17 C -0.133726 18 H 0.146684 19 H 0.110944 20 H 0.137456 21 N -0.716217 22 H 0.289943 23 H 0.294090 24 H 0.408967 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6878 Y -2.0846 Z -1.5202 Tot 2.6701 Quadrupole Moments (Debye-Ang) XX -51.0793 XY -2.1133 YY -68.2057 XZ 2.5077 YZ -2.7187 ZZ -58.9052 Traceless Quadrupole Moments (Debye-Ang) QXX 24.9524 QYY -26.4269 QZZ 1.4745 QXY -6.3398 QXZ 7.5231 QYZ -8.1561 Octapole Moments (Debye-Ang^2) XXX -31.1642 XXY -38.9666 XYY -15.2198 YYY -2.7877 XXZ -27.1192 XYZ 11.4880 YYZ -6.9948 XZZ -0.0245 YZZ -2.2557 ZZZ -10.4344 Traceless Octapole Moments (Debye-Ang^2) XXX -49.7871 YYY 354.2746 ZZZ 244.4205 XXY -452.4694 XXZ -273.1433 XYY -89.0711 XYZ 172.3196 XZZ 138.8582 YYZ 28.7228 YZZ 98.1948 Hexadecapole Moments (Debye-Ang^3) XXXX -2398.4755 XXXY -178.6582 XXYY -601.4906 XYYY 12.9237 YYYY -353.2343 XXXZ 45.9814 XXYZ -44.2223 XYYZ 20.0466 YYYZ -16.2085 XXZZ -478.0888 XYZZ 5.7019 YYZZ -83.5074 XZZZ 7.3812 YZZZ -13.4780 ZZZZ -158.7918 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 14054.9366 XXXY -11557.6458 XXXZ 1524.6277 XXYY -11122.2299 XXYZ -3541.8754 XXZZ -2932.7067 XYYY 8558.4582 XYYZ 1003.7576 XYZZ 2999.1876 XZZZ -2528.3852 YYYY 9221.2286 YYYZ 1602.4895 YYZZ 1901.0013 YZZZ 1939.3858 ZZZZ 1031.7054 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:03:11 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001529 -0.0001915 -0.0002786 0.0001374 0.0000814 -0.0002264 2 0.0002389 0.0000525 0.0001260 0.0000234 0.0000214 -0.0005060 3 0.0001546 0.0001017 -0.0003058 0.0002029 -0.0003714 -0.0000741 7 8 9 10 11 12 1 -0.0001736 0.0001572 0.0001003 -0.0000526 -0.0000067 0.0000607 2 -0.0003548 0.0000073 -0.0001345 0.0001657 0.0000176 0.0004022 3 0.0001609 0.0001255 0.0002117 0.0000952 -0.0002357 -0.0002679 13 14 15 16 17 18 1 0.0001062 0.0000323 0.0000625 -0.0000228 0.0000225 -0.0000163 2 -0.0002607 -0.0000190 -0.0004295 0.0000445 0.0003368 0.0002232 3 -0.0000257 0.0001901 0.0002335 -0.0002051 -0.0001987 0.0000327 19 20 21 22 23 24 1 0.0000167 -0.0000418 -0.0004117 0.0000324 0.0003627 0.0000970 2 -0.0002001 -0.0000425 -0.0001134 0.0000703 -0.0000238 0.0003545 3 -0.0000035 0.0002410 0.0001285 -0.0004369 0.0002620 -0.0000154 Max gradient component = 5.060E-04 RMS gradient = 2.017E-04 Gradient time: CPU 16.00 s wall 29.09 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:03:41 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 14 Coordinates (Angstroms) ATOM X Y Z 1 N -1.538700 -1.785655 -0.187366 2 C -1.491383 -0.453716 0.407445 3 C -2.723101 0.435278 0.196843 4 O -2.922690 1.481010 0.774993 5 H -1.705728 -1.703331 -1.189789 6 O -3.585169 -0.055076 -0.733180 7 H -2.330675 -2.308261 0.183220 8 H -1.408711 -0.571595 1.495975 9 C -0.240644 0.315665 -0.075781 10 H -0.303157 1.344343 0.298142 11 H -0.272138 0.376771 -1.174989 12 C 1.073401 -0.333983 0.370884 13 H 1.065975 -1.391186 0.079402 14 H 1.123390 -0.315859 1.470227 15 C 2.308747 0.366673 -0.206167 16 H 2.271491 0.320058 -1.306301 17 C 3.625764 -0.245341 0.274956 18 H 2.305797 1.433033 0.055671 19 H 3.622130 -1.330105 0.054842 20 H 3.688254 -0.152026 1.367536 21 N 4.769406 0.476113 -0.296534 22 H 4.798786 0.322008 -1.304663 23 H 5.639240 0.091692 0.070439 24 H -4.301299 0.605393 -0.796863 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017884106 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000264 0.001757 0.001833 0.002379 0.002697 0.004318 0.006684 0.020014 0.027505 0.030757 0.033433 0.034401 0.035601 0.036102 0.037213 0.037593 0.039179 0.040246 0.042886 0.047392 0.051848 0.059352 0.073827 0.075337 0.077481 0.079986 0.116916 0.120706 0.121156 0.122116 0.123044 0.127594 0.132669 0.149389 0.157394 0.177938 0.183807 0.191823 0.196519 0.207080 0.220888 0.233924 0.256607 0.263083 0.277104 0.280159 0.309106 0.312093 0.314894 0.318838 0.319087 0.320990 0.323415 0.325256 0.326852 0.327983 0.332255 0.337587 0.357882 0.412992 0.453142 0.457856 0.459624 0.465582 0.514398 0.937738 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00001903 Step Taken. Stepsize is 0.120742 Maximum Tolerance Cnvgd? Gradient 0.000540 0.000300 NO Displacement 0.052726 0.001200 NO Energy change -0.000028 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.168063 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.536500 -1.788586 -0.183454 2 C -1.490850 -0.456509 0.411166 3 C -2.722616 0.431146 0.200435 4 O -2.943605 1.455469 0.807997 5 H -1.714227 -1.706799 -1.183556 6 O -3.556387 -0.031571 -0.768515 7 H -2.322908 -2.313534 0.194687 8 H -1.408554 -0.572893 1.499408 9 C -0.241952 0.314800 -0.073403 10 H -0.305554 1.343648 0.299095 11 H -0.273636 0.373661 -1.172288 12 C 1.072630 -0.332801 0.374532 13 H 1.064889 -1.390003 0.084817 14 H 1.122961 -0.311992 1.473401 15 C 2.307041 0.367860 -0.205193 16 H 2.269099 0.317520 -1.304772 17 C 3.624778 -0.242617 0.276504 18 H 2.303756 1.434469 0.053740 19 H 3.619980 -1.327761 0.060437 20 H 3.689847 -0.144243 1.368032 21 N 4.768366 0.475626 -0.300366 22 H 4.784202 0.328014 -1.309415 23 H 5.637763 0.077599 0.051236 24 H -4.279533 0.621399 -0.825582 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.2629103658 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:03:41 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000221 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:03:41 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1701 shell pairs There are 11751 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.54E-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 Tue Jan 17 10:03:41 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0171636424 1.07E-03 using static schedular for incremental DFT 2 -497.0178586172 6.04E-05 using static schedular for incremental DFT 3 -497.0178717951 6.81E-05 using static schedular for incremental DFT 4 -497.0178843912 2.86E-05 using static schedular for incremental DFT 5 -497.0178865844 1.02E-05 using static schedular for incremental DFT 6 -497.0178869283 2.79E-06 using static schedular for incremental DFT 7 -497.0178869384 9.17E-07 using static schedular for incremental DFT 8 -497.0178869127 1.67E-07 using static schedular for incremental DFT 9 -497.0178868618 1.07E-07 using static schedular for incremental DFT 10 -497.0178871015 2.05E-08 Convergence criterion met --------------------------------------- SCF time: CPU 40.38 s wall 64.23 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:04:46 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699453 2 C -0.063997 3 C 0.554496 4 O -0.463603 5 H 0.305492 6 O -0.573242 7 H 0.305028 8 H 0.167810 9 C -0.264944 10 H 0.162801 11 H 0.130107 12 C -0.258314 13 H 0.159856 14 H 0.128634 15 C -0.249576 16 H 0.120221 17 C -0.133782 18 H 0.146841 19 H 0.111020 20 H 0.137770 21 N -0.715934 22 H 0.289677 23 H 0.294019 24 H 0.409074 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6958 Y -2.0786 Z -1.5637 Tot 2.6926 Quadrupole Moments (Debye-Ang) XX -51.4339 XY -2.1312 YY -67.9525 XZ 2.6040 YZ -2.8392 ZZ -59.0838 Traceless Quadrupole Moments (Debye-Ang) QXX 24.1684 QYY -25.3873 QZZ 1.2189 QXY -6.3937 QXZ 7.8121 QYZ -8.5177 Octapole Moments (Debye-Ang^2) XXX -31.9537 XXY -39.8635 XYY -15.8283 YYY -2.3341 XXZ -28.3778 XYZ 11.8130 YYZ -7.0795 XZZ 0.3823 YZZ -2.3147 ZZZ -10.7201 Traceless Octapole Moments (Debye-Ang^2) XXX -52.7085 YYY 365.5998 ZZZ 254.7951 XXY -464.4159 XXZ -287.1351 XYY -95.2249 XYZ 177.1946 XZZ 147.9333 YYZ 32.3400 YZZ 98.8161 Hexadecapole Moments (Debye-Ang^3) XXXX -2408.4159 XXXY -179.3158 XXYY -598.5771 XYYY 12.3724 YYYY -350.0136 XXXZ 47.7509 XXYZ -45.8344 XYYZ 20.4976 YYYZ -16.2764 XXZZ -479.3724 XYZZ 6.2122 YYZZ -83.8493 XZZZ 8.3794 YZZZ -13.7129 ZZZZ -162.9140 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 13684.7508 XXXY -11595.2560 XXXZ 1565.5881 XXYY -10803.3411 XXYZ -3685.9550 XXZZ -2881.4097 XYYY 8532.0044 XYYZ 1002.8298 XYZZ 3063.2517 XZZZ -2568.4180 YYYY 8963.7045 YYYZ 1670.9687 YYZZ 1839.6366 YZZZ 2014.9863 ZZZZ 1041.7731 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:04:46 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001464 -0.0002248 -0.0000159 0.0001492 0.0000096 -0.0001196 2 0.0001259 -0.0002154 0.0001254 -0.0001754 -0.0000158 0.0001097 3 -0.0001028 0.0000623 -0.0001985 0.0000165 0.0001067 -0.0000879 7 8 9 10 11 12 1 0.0000444 0.0000629 -0.0000169 -0.0000505 0.0000076 -0.0000120 2 -0.0000589 0.0000845 0.0001367 -0.0000747 -0.0000387 -0.0000601 3 0.0000601 0.0000092 0.0001049 0.0000080 -0.0000173 -0.0000188 13 14 15 16 17 18 1 0.0000049 0.0000058 -0.0001236 0.0000042 -0.0000214 0.0000454 2 0.0000045 -0.0000043 0.0000244 0.0000050 0.0000218 -0.0000512 3 0.0000103 -0.0000240 -0.0000460 0.0000239 0.0000090 -0.0000174 19 20 21 22 23 24 1 0.0000138 0.0000218 0.0002385 0.0000003 -0.0001529 -0.0000173 2 0.0000249 0.0000454 -0.0000158 -0.0000105 0.0000121 0.0000004 3 0.0000188 -0.0000614 0.0002509 0.0000253 -0.0001791 0.0000474 Max gradient component = 2.509E-04 RMS gradient = 8.970E-05 Gradient time: CPU 15.72 s wall 29.20 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:05:15 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 15 Coordinates (Angstroms) ATOM X Y Z 1 N -1.536500 -1.788586 -0.183454 2 C -1.490850 -0.456509 0.411166 3 C -2.722616 0.431146 0.200435 4 O -2.943605 1.455469 0.807997 5 H -1.714227 -1.706799 -1.183556 6 O -3.556387 -0.031571 -0.768515 7 H -2.322908 -2.313534 0.194687 8 H -1.408554 -0.572893 1.499408 9 C -0.241952 0.314800 -0.073403 10 H -0.305554 1.343648 0.299095 11 H -0.273636 0.373661 -1.172288 12 C 1.072630 -0.332801 0.374532 13 H 1.064889 -1.390003 0.084817 14 H 1.122961 -0.311992 1.473401 15 C 2.307041 0.367860 -0.205193 16 H 2.269099 0.317520 -1.304772 17 C 3.624778 -0.242617 0.276504 18 H 2.303756 1.434469 0.053740 19 H 3.619980 -1.327761 0.060437 20 H 3.689847 -0.144243 1.368032 21 N 4.768366 0.475626 -0.300366 22 H 4.784202 0.328014 -1.309415 23 H 5.637763 0.077599 0.051236 24 H -4.279533 0.621399 -0.825582 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017887101 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000452 0.001762 0.002225 0.002597 0.002701 0.004338 0.006647 0.019105 0.027682 0.030749 0.033401 0.034156 0.035191 0.036092 0.036994 0.037595 0.039217 0.039599 0.042804 0.046991 0.051836 0.057318 0.073836 0.075310 0.077543 0.080007 0.116214 0.119332 0.121179 0.122196 0.123020 0.127693 0.129519 0.149724 0.154754 0.175799 0.182703 0.191019 0.196505 0.200963 0.215012 0.236014 0.257122 0.261885 0.276671 0.279452 0.303987 0.312075 0.314998 0.318669 0.319053 0.321014 0.323398 0.325168 0.326852 0.327514 0.328747 0.339374 0.358101 0.403606 0.453883 0.457107 0.458718 0.464960 0.514334 0.939882 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00001520 Step Taken. Stepsize is 0.117949 Maximum Tolerance Cnvgd? Gradient 0.000385 0.000300 NO Displacement 0.047275 0.001200 NO Energy change -0.000003 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.182466 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.539187 -1.784790 -0.188462 2 C -1.489099 -0.452144 0.405848 3 C -2.721410 0.435730 0.197324 4 O -2.924803 1.480897 0.774730 5 H -1.704151 -1.701470 -1.190778 6 O -3.581831 -0.057712 -0.732503 7 H -2.336427 -2.300123 0.179810 8 H -1.407762 -0.570362 1.494243 9 C -0.239241 0.315800 -0.078650 10 H -0.301806 1.345811 0.290626 11 H -0.269354 0.372677 -1.177622 12 C 1.073736 -0.332649 0.372358 13 H 1.066453 -1.389425 0.081244 14 H 1.120922 -0.313421 1.471388 15 C 2.309717 0.368982 -0.202828 16 H 2.272739 0.324279 -1.302646 17 C 3.626183 -0.245596 0.276734 18 H 2.307311 1.434270 0.061499 19 H 3.620588 -1.329452 0.054576 20 H 3.690371 -0.153474 1.368852 21 N 4.770595 0.474956 -0.295559 22 H 4.793425 0.324851 -1.303958 23 H 5.639442 0.081916 0.063263 24 H -4.307422 0.592346 -0.790546 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.2546180304 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:05:15 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000210 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:05:15 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1701 shell pairs There are 11751 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.52E-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 Tue Jan 17 10:05:16 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0164691379 1.05E-03 using static schedular for incremental DFT 2 -497.0178635211 5.92E-05 using static schedular for incremental DFT 3 -497.0178674935 8.60E-05 using static schedular for incremental DFT 4 -497.0178884960 2.31E-05 using static schedular for incremental DFT 5 -497.0178899560 8.17E-06 using static schedular for incremental DFT 6 -497.0178901571 3.03E-06 using static schedular for incremental DFT 7 -497.0178901813 7.79E-07 using static schedular for incremental DFT 8 -497.0178901861 1.51E-07 using static schedular for incremental DFT 9 -497.0178901093 8.15E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.86 s wall 65.24 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:06:22 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699033 2 C -0.065011 3 C 0.554897 4 O -0.463511 5 H 0.304601 6 O -0.573168 7 H 0.305300 8 H 0.168287 9 C -0.264848 10 H 0.163606 11 H 0.129707 12 C -0.258478 13 H 0.159522 14 H 0.128601 15 C -0.249047 16 H 0.120161 17 C -0.134096 18 H 0.146872 19 H 0.111083 20 H 0.137655 21 N -0.715955 22 H 0.289831 23 H 0.294024 24 H 0.408998 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7107 Y -2.0893 Z -1.5246 Tot 2.6823 Quadrupole Moments (Debye-Ang) XX -51.0771 XY -2.1121 YY -68.2779 XZ 2.4304 YZ -2.6975 ZZ -58.9216 Traceless Quadrupole Moments (Debye-Ang) QXX 25.0452 QYY -26.5570 QZZ 1.5118 QXY -6.3362 QXZ 7.2913 QYZ -8.0924 Octapole Moments (Debye-Ang^2) XXX -33.0499 XXY -39.6504 XYY -14.9774 YYY -2.6028 XXZ -27.2951 XYZ 11.3148 YYZ -7.0190 XZZ -0.0126 YZZ -2.2815 ZZZ -10.4470 Traceless Octapole Moments (Debye-Ang^2) XXX -63.3898 YYY 361.7707 ZZZ 246.1451 XXY -461.1516 XXZ -275.1431 XYY -80.5411 XYZ 169.7216 XZZ 143.9309 YYZ 28.9980 YZZ 99.3810 Hexadecapole Moments (Debye-Ang^3) XXXX -2398.9356 XXXY -179.4986 XXYY -602.0292 XYYY 12.5603 YYYY -353.4888 XXXZ 44.3175 XXYZ -44.1162 XYYZ 19.8193 YYYZ -16.2274 XXZZ -478.5170 XYZZ 5.8073 YYZZ -83.4732 XZZZ 7.0795 YZZZ -13.5644 ZZZZ -158.6949 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 14112.7023 XXXY -11596.4591 XXXZ 1448.6030 XXYY -11153.4416 XXYZ -3532.0482 XXZZ -2959.2606 XYYY 8569.7309 XYYZ 1012.7858 XYZZ 3026.7282 XZZZ -2461.3888 YYYY 9240.4540 YYYZ 1596.5861 YYZZ 1912.9877 YZZZ 1935.4621 ZZZZ 1046.2729 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:06:22 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001175 0.0001311 0.0002397 -0.0000910 0.0000777 0.0000827 2 -0.0002132 0.0001142 0.0000351 -0.0000421 -0.0000015 0.0001448 3 -0.0001902 0.0000169 0.0004034 -0.0001947 -0.0000058 -0.0000372 7 8 9 10 11 12 1 0.0000351 -0.0001253 -0.0000910 -0.0000077 -0.0000005 -0.0000412 2 0.0001128 -0.0000076 -0.0000507 -0.0000195 0.0000304 -0.0001025 3 0.0000450 -0.0000351 -0.0000811 -0.0000708 0.0000661 0.0000754 13 14 15 16 17 18 1 -0.0000511 0.0000132 0.0000041 0.0000029 -0.0000297 0.0000099 2 0.0000657 0.0000000 0.0000972 0.0000047 -0.0000577 -0.0000383 3 0.0000102 -0.0000364 -0.0000447 0.0000440 0.0000646 -0.0000028 19 20 21 22 23 24 1 0.0000020 -0.0000055 0.0000664 0.0000032 -0.0000588 -0.0000486 2 0.0000518 0.0000028 0.0000036 -0.0000021 0.0000187 -0.0001467 3 -0.0000100 -0.0000453 -0.0000430 0.0000970 -0.0000422 0.0000165 Max gradient component = 4.034E-04 RMS gradient = 9.067E-05 Gradient time: CPU 15.85 s wall 25.08 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:06:47 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 16 Coordinates (Angstroms) ATOM X Y Z 1 N -1.539187 -1.784790 -0.188462 2 C -1.489099 -0.452144 0.405848 3 C -2.721410 0.435730 0.197324 4 O -2.924803 1.480897 0.774730 5 H -1.704151 -1.701470 -1.190778 6 O -3.581831 -0.057712 -0.732503 7 H -2.336427 -2.300123 0.179810 8 H -1.407762 -0.570362 1.494243 9 C -0.239241 0.315800 -0.078650 10 H -0.301806 1.345811 0.290626 11 H -0.269354 0.372677 -1.177622 12 C 1.073736 -0.332649 0.372358 13 H 1.066453 -1.389425 0.081244 14 H 1.120922 -0.313421 1.471388 15 C 2.309717 0.368982 -0.202828 16 H 2.272739 0.324279 -1.302646 17 C 3.626183 -0.245596 0.276734 18 H 2.307311 1.434270 0.061499 19 H 3.620588 -1.329452 0.054576 20 H 3.690371 -0.153474 1.368852 21 N 4.770595 0.474956 -0.295559 22 H 4.793425 0.324851 -1.303958 23 H 5.639442 0.081916 0.063263 24 H -4.307422 0.592346 -0.790546 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017890109 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000576 0.001765 0.002282 0.002489 0.002794 0.004332 0.006684 0.019646 0.027904 0.030701 0.033212 0.033871 0.035380 0.036089 0.037009 0.037635 0.039209 0.039710 0.042814 0.047223 0.051861 0.059832 0.073825 0.075312 0.077495 0.079988 0.116574 0.119949 0.121238 0.122380 0.123212 0.128213 0.131450 0.149819 0.157241 0.179100 0.181707 0.191955 0.198201 0.209455 0.219250 0.236061 0.256812 0.261852 0.277422 0.279161 0.303893 0.312078 0.315496 0.318946 0.319070 0.320931 0.324213 0.325123 0.326852 0.327506 0.329003 0.337750 0.357708 0.405381 0.451096 0.456782 0.458806 0.464799 0.514448 0.937322 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000531 Step Taken. Stepsize is 0.045792 Maximum Tolerance Cnvgd? Gradient 0.000227 0.000300 YES Displacement 0.016272 0.001200 NO Energy change -0.000003 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.076730 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.538923 -1.786363 -0.185397 2 C -1.490246 -0.453958 0.408886 3 C -2.722361 0.433914 0.198664 4 O -2.932217 1.471525 0.787492 5 H -1.708110 -1.703267 -1.187088 6 O -3.572381 -0.047986 -0.746562 7 H -2.332996 -2.305077 0.185279 8 H -1.408332 -0.571641 1.497225 9 C -0.240387 0.315193 -0.075425 10 H -0.302608 1.344264 0.296874 11 H -0.271820 0.374473 -1.174322 12 C 1.073412 -0.333795 0.372662 13 H 1.065773 -1.390449 0.080713 14 H 1.122463 -0.315391 1.471698 15 C 2.308433 0.367891 -0.204345 16 H 2.270875 0.321029 -1.304141 17 C 3.625840 -0.244244 0.275735 18 H 2.305046 1.433806 0.057807 19 H 3.621127 -1.328858 0.056761 20 H 3.690692 -0.149071 1.367657 21 N 4.769030 0.475930 -0.299230 22 H 4.792815 0.321808 -1.307099 23 H 5.638646 0.086643 0.062145 24 H -4.294781 0.605525 -0.807047 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.2371586186 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:06:47 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000214 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:06:47 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1701 shell pairs There are 11751 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.53E-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 Tue Jan 17 10:06:47 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0170200172 4.01E-04 using static schedular for incremental DFT 2 -497.0178884008 2.34E-05 using static schedular for incremental DFT 3 -497.0178890401 3.35E-05 using static schedular for incremental DFT 4 -497.0178922694 9.03E-06 using static schedular for incremental DFT 5 -497.0178924831 3.65E-06 using static schedular for incremental DFT 6 -497.0178925353 1.45E-06 using static schedular for incremental DFT 7 -497.0178925354 2.85E-07 using static schedular for incremental DFT 8 -497.0178925301 5.63E-08 Convergence criterion met --------------------------------------- SCF time: CPU 33.83 s wall 51.19 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:07:39 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699158 2 C -0.064581 3 C 0.554787 4 O -0.463604 5 H 0.304838 6 O -0.573139 7 H 0.305180 8 H 0.168082 9 C -0.264918 10 H 0.163296 11 H 0.129819 12 C -0.258389 13 H 0.159593 14 H 0.128550 15 C -0.248897 16 H 0.120184 17 C -0.134100 18 H 0.146781 19 H 0.111083 20 H 0.137623 21 N -0.715986 22 H 0.289870 23 H 0.294047 24 H 0.409038 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6920 Y -2.0799 Z -1.5368 Tot 2.6771 Quadrupole Moments (Debye-Ang) XX -51.1618 XY -2.1156 YY -68.1666 XZ 2.5593 YZ -2.7390 ZZ -58.9744 Traceless Quadrupole Moments (Debye-Ang) QXX 24.8174 QYY -26.1970 QZZ 1.3796 QXY -6.3468 QXZ 7.6780 QYZ -8.2171 Octapole Moments (Debye-Ang^2) XXX -31.8556 XXY -39.5353 XYY -15.3203 YYY -2.4749 XXZ -27.5709 XYZ 11.6165 YYZ -7.0423 XZZ 0.1354 YZZ -2.2845 ZZZ -10.5528 Traceless Octapole Moments (Debye-Ang^2) XXX -54.4698 YYY 361.5292 ZZZ 248.2022 XXY -460.1455 XXZ -278.0656 XYY -88.6825 XYZ 174.2478 XZZ 143.1522 YYZ 29.8634 YZZ 98.6163 Hexadecapole Moments (Debye-Ang^3) XXXX -2400.6044 XXXY -178.4610 XXYY -600.7731 XYYY 12.3783 YYYY -352.3231 XXXZ 47.1889 XXYZ -44.5175 XYYZ 20.2774 YYYZ -16.1779 XXZZ -478.6033 XYZZ 5.8414 YYZZ -83.6479 XZZZ 7.8170 YZZZ -13.5975 ZZZZ -160.3219 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 13981.1266 XXXY -11527.5480 XXXZ 1567.0854 XXYY -11048.1965 XXYZ -3568.9109 XXZZ -2932.9301 XYYY 8510.5799 XYYZ 999.8800 XYZZ 3016.9681 XZZZ -2566.9654 YYYY 9159.3612 YYYZ 1617.6178 YYZZ 1888.8353 YZZZ 1951.2931 ZZZZ 1044.0948 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:07:39 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000302 0.0000183 -0.0000320 0.0000131 -0.0000121 -0.0000260 2 0.0000024 0.0000133 -0.0000078 0.0000034 0.0000028 -0.0000285 3 0.0000608 -0.0000117 -0.0000457 0.0000239 -0.0000227 0.0000014 7 8 9 10 11 12 1 -0.0000140 0.0000095 0.0000025 -0.0000013 -0.0000061 0.0000150 2 -0.0000169 -0.0000203 -0.0000103 0.0000063 -0.0000040 0.0000412 3 -0.0000243 0.0000022 -0.0000038 0.0000163 -0.0000067 0.0000135 13 14 15 16 17 18 1 -0.0000062 0.0000020 0.0000285 -0.0000023 -0.0000024 -0.0000099 2 -0.0000042 -0.0000004 -0.0000177 -0.0000008 -0.0000011 0.0000168 3 -0.0000226 0.0000101 0.0000301 -0.0000096 -0.0000277 0.0000008 19 20 21 22 23 24 1 -0.0000015 -0.0000078 -0.0000422 -0.0000026 0.0000374 0.0000097 2 -0.0000081 0.0000022 0.0000084 0.0000104 -0.0000002 0.0000132 3 0.0000041 0.0000196 -0.0000242 -0.0000095 0.0000431 -0.0000176 Max gradient component = 6.079E-05 RMS gradient = 1.920E-05 Gradient time: CPU 16.27 s wall 23.17 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:08:03 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 17 Coordinates (Angstroms) ATOM X Y Z 1 N -1.538923 -1.786363 -0.185397 2 C -1.490246 -0.453958 0.408886 3 C -2.722361 0.433914 0.198664 4 O -2.932217 1.471525 0.787492 5 H -1.708110 -1.703267 -1.187088 6 O -3.572381 -0.047986 -0.746562 7 H -2.332996 -2.305077 0.185279 8 H -1.408332 -0.571641 1.497225 9 C -0.240387 0.315193 -0.075425 10 H -0.302608 1.344264 0.296874 11 H -0.271820 0.374473 -1.174322 12 C 1.073412 -0.333795 0.372662 13 H 1.065773 -1.390449 0.080713 14 H 1.122463 -0.315391 1.471698 15 C 2.308433 0.367891 -0.204345 16 H 2.270875 0.321029 -1.304141 17 C 3.625840 -0.244244 0.275735 18 H 2.305046 1.433806 0.057807 19 H 3.621127 -1.328858 0.056761 20 H 3.690692 -0.149071 1.367657 21 N 4.769030 0.475930 -0.299230 22 H 4.792815 0.321808 -1.307099 23 H 5.638646 0.086643 0.062145 24 H -4.294781 0.605525 -0.807047 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017892530 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000560 0.001818 0.002266 0.002528 0.002768 0.004332 0.006690 0.020779 0.027842 0.030898 0.033360 0.033904 0.035266 0.036084 0.037016 0.037566 0.039239 0.039642 0.042784 0.047253 0.052044 0.059562 0.073834 0.075314 0.077538 0.079957 0.116636 0.119740 0.121321 0.122306 0.123068 0.128385 0.131611 0.149769 0.157974 0.179284 0.181793 0.192152 0.197664 0.210763 0.223378 0.236453 0.256855 0.261918 0.278399 0.279095 0.304850 0.312073 0.315269 0.318815 0.319063 0.320964 0.324029 0.325175 0.326851 0.327509 0.329178 0.338405 0.357733 0.407652 0.451945 0.456579 0.459065 0.465033 0.514402 0.937482 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.008070 Maximum Tolerance Cnvgd? Gradient 0.000044 0.000300 YES Displacement 0.003940 0.001200 NO Energy change -0.000002 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.009451 Writing REM_CC_EA 24 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -1.539058 -1.786402 -0.185862 2 C -1.490141 -0.454060 0.408528 3 C -2.722206 0.433925 0.198841 4 O -2.932368 1.470966 0.788529 5 H -1.709389 -1.703391 -1.187321 6 O -3.571917 -0.047209 -0.747038 7 H -2.332376 -2.305437 0.185924 8 H -1.407956 -0.571667 1.496838 9 C -0.240311 0.314888 -0.076153 10 H -0.302712 1.344325 0.295040 11 H -0.271402 0.373101 -1.175105 12 C 1.073392 -0.333647 0.372874 13 H 1.066090 -1.390549 0.081899 14 H 1.121988 -0.314330 1.471902 15 C 2.308488 0.368030 -0.204028 16 H 2.271017 0.321379 -1.303812 17 C 3.625871 -0.244235 0.276057 18 H 2.305187 1.433861 0.058379 19 H 3.621124 -1.328733 0.056624 20 H 3.690712 -0.149470 1.367986 21 N 4.769167 0.476015 -0.298671 22 H 4.791793 0.323504 -1.306814 23 H 5.638725 0.085123 0.060953 24 H -4.294730 0.605913 -0.806628 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 539.2393522125 hartrees There are 40 alpha and 40 beta electrons ------------------------------------------------- - Entering fldman on Tue Jan 17 10:08:03 2012 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-12 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000215 hartrees ------------------------------------------------- - Entering gesman on Tue Jan 17 10:08:03 2012 - ------------------------------------------------- Requested basis set is 6-31G(d) A cutoff of 1.0D-09 yielded 1701 shell pairs There are 11751 function pairs There are 68 shells and 178 basis functions Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.53E-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 Tue Jan 17 10:08:03 2012 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when RMS gradient is below 1.0E-07 using static schedular for incremental DFT --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -497.0180085897 2.97E-05 using static schedular for incremental DFT 2 -497.0178925813 2.25E-06 using static schedular for incremental DFT 3 -497.0178926062 1.32E-06 using static schedular for incremental DFT 4 -497.0178926057 1.24E-06 using static schedular for incremental DFT 5 -497.0178926036 2.95E-07 using static schedular for incremental DFT 6 -497.0178925966 1.06E-07 using static schedular for incremental DFT 7 -497.0178927241 2.27E-08 Convergence criterion met --------------------------------------- SCF time: CPU 27.48 s wall 45.91 s ------------------------------------------------- - Entering anlman on Tue Jan 17 10:08:49 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699171 2 C -0.064591 3 C 0.554752 4 O -0.463603 5 H 0.304902 6 O -0.573135 7 H 0.305166 8 H 0.168072 9 C -0.264860 10 H 0.163263 11 H 0.129841 12 C -0.258405 13 H 0.159607 14 H 0.128569 15 C -0.248997 16 H 0.120191 17 C -0.134065 18 H 0.146807 19 H 0.111071 20 H 0.137649 21 N -0.715973 22 H 0.289839 23 H 0.294040 24 H 0.409033 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6951 Y -2.0809 Z -1.5383 Tot 2.6794 Quadrupole Moments (Debye-Ang) XX -51.1805 XY -2.1173 YY -68.1563 XZ 2.5446 YZ -2.7504 ZZ -58.9814 Traceless Quadrupole Moments (Debye-Ang) QXX 24.7766 QYY -26.1507 QZZ 1.3741 QXY -6.3520 QXZ 7.6338 QYZ -8.2513 Octapole Moments (Debye-Ang^2) XXX -32.0266 XXY -39.5807 XYY -15.3402 YYY -2.4784 XXZ -27.6382 XYZ 11.5953 YYZ -7.0418 XZZ 0.1469 YZZ -2.2904 ZZZ -10.5627 Traceless Octapole Moments (Debye-Ang^2) XXX -55.4199 YYY 361.9692 ZZZ 248.7443 XXY -460.6622 XXZ -278.8446 XYY -88.4429 XYZ 173.9301 XZZ 143.8628 YYZ 30.1003 YZZ 98.6929 Hexadecapole Moments (Debye-Ang^3) XXXX -2401.3533 XXXY -178.7400 XXYY -600.6897 XYYY 12.3666 YYYY -352.2193 XXXZ 46.7548 XXYZ -44.6562 XYYZ 20.2322 YYYZ -16.2321 XXZZ -478.7074 XYZZ 5.8903 YYZZ -83.6520 XZZZ 7.7688 YZZZ -13.6223 ZZZZ -160.4074 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 13964.7362 XXXY -11545.9627 XXXZ 1545.2443 XXYY -11032.9828 XXYZ -3580.5792 XXZZ -2931.7533 XYYY 8520.2331 XYYZ 1003.0442 XYZZ 3025.7296 XZZZ -2548.2886 YYYY 9146.7570 YYYZ 1620.6047 YYZZ 1886.2259 YZZZ 1959.9746 ZZZZ 1045.5275 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Jan 17 10:08:49 2012 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000151 -0.0000055 -0.0000082 0.0000065 0.0000019 -0.0000051 2 0.0000025 -0.0000129 0.0000139 -0.0000166 -0.0000048 -0.0000073 3 -0.0000126 0.0000086 -0.0000124 -0.0000005 -0.0000006 -0.0000060 7 8 9 10 11 12 1 0.0000027 -0.0000003 -0.0000006 -0.0000114 0.0000045 -0.0000002 2 -0.0000016 -0.0000011 0.0000139 -0.0000015 -0.0000012 -0.0000160 3 -0.0000024 -0.0000013 0.0000177 -0.0000086 -0.0000011 -0.0000176 13 14 15 16 17 18 1 -0.0000014 -0.0000016 -0.0000047 -0.0000020 -0.0000012 0.0000032 2 -0.0000018 0.0000001 0.0000040 0.0000059 0.0000090 -0.0000002 3 0.0000112 -0.0000024 -0.0000096 0.0000032 0.0000176 0.0000067 19 20 21 22 23 24 1 0.0000002 -0.0000010 0.0000065 0.0000039 -0.0000059 0.0000045 2 0.0000081 -0.0000010 -0.0000004 0.0000045 0.0000067 -0.0000021 3 -0.0000008 0.0000011 0.0000116 0.0000025 -0.0000039 -0.0000004 Max gradient component = 1.766E-05 RMS gradient = 7.475E-06 Gradient time: CPU 15.74 s wall 32.06 s ------------------------------------------------- - Entering optman on Tue Jan 17 10:09:22 2012 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 18 Coordinates (Angstroms) ATOM X Y Z 1 N -1.539058 -1.786402 -0.185862 2 C -1.490141 -0.454060 0.408528 3 C -2.722206 0.433925 0.198841 4 O -2.932368 1.470966 0.788529 5 H -1.709389 -1.703391 -1.187321 6 O -3.571917 -0.047209 -0.747038 7 H -2.332376 -2.305437 0.185924 8 H -1.407956 -0.571667 1.496838 9 C -0.240311 0.314888 -0.076153 10 H -0.302712 1.344325 0.295040 11 H -0.271402 0.373101 -1.175105 12 C 1.073392 -0.333647 0.372874 13 H 1.066090 -1.390549 0.081899 14 H 1.121988 -0.314330 1.471902 15 C 2.308488 0.368030 -0.204028 16 H 2.271017 0.321379 -1.303812 17 C 3.625871 -0.244235 0.276057 18 H 2.305187 1.433861 0.058379 19 H 3.621124 -1.328733 0.056624 20 H 3.690712 -0.149470 1.367986 21 N 4.769167 0.476015 -0.298671 22 H 4.791793 0.323504 -1.306814 23 H 5.638725 0.085123 0.060953 24 H -4.294730 0.605913 -0.806628 Point Group: c1 Number of degrees of freedom: 66 Energy is -497.017892724 Hessian Updated using BFGS Update internal optimization with constraints (0) 66 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000564 0.002057 0.002272 0.002644 0.002793 0.004352 0.006675 0.019735 0.027856 0.030805 0.033827 0.034632 0.035189 0.036429 0.037005 0.038107 0.039540 0.039756 0.042493 0.047616 0.051882 0.059551 0.073864 0.075346 0.077621 0.079815 0.116488 0.120284 0.121261 0.122619 0.123272 0.128718 0.131286 0.149683 0.158291 0.179194 0.182650 0.192675 0.199680 0.209990 0.217274 0.236022 0.256809 0.260224 0.277239 0.279349 0.304701 0.312040 0.316179 0.318855 0.319216 0.321223 0.324064 0.325081 0.326802 0.327563 0.328870 0.340641 0.358749 0.403084 0.453177 0.457706 0.459650 0.464845 0.514401 0.938984 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.002674 Maximum Tolerance Cnvgd? Gradient 0.000024 0.000300 YES Displacement 0.001184 0.001200 YES Energy change 0.000000 0.000001 YES ****************************** ** OPTIMIZATION CONVERGED ** ****************************** ------------------------------------------------- - Entering anlman on Tue Jan 17 10:09:22 2012 - ------------------------------------------------- Analysis of SCF Wavefunction Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.699171 2 C -0.064591 3 C 0.554752 4 O -0.463603 5 H 0.304902 6 O -0.573135 7 H 0.305166 8 H 0.168072 9 C -0.264860 10 H 0.163263 11 H 0.129841 12 C -0.258405 13 H 0.159607 14 H 0.128569 15 C -0.248997 16 H 0.120191 17 C -0.134065 18 H 0.146807 19 H 0.111071 20 H 0.137649 21 N -0.715973 22 H 0.289839 23 H 0.294040 24 H 0.409033 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6951 Y -2.0809 Z -1.5383 Tot 2.6794 Quadrupole Moments (Debye-Ang) XX -51.1805 XY -2.1173 YY -68.1563 XZ 2.5446 YZ -2.7504 ZZ -58.9814 Traceless Quadrupole Moments (Debye-Ang) QXX 24.7766 QYY -26.1507 QZZ 1.3741 QXY -6.3520 QXZ 7.6338 QYZ -8.2513 Octapole Moments (Debye-Ang^2) XXX -32.0266 XXY -39.5807 XYY -15.3402 YYY -2.4784 XXZ -27.6382 XYZ 11.5953 YYZ -7.0418 XZZ 0.1469 YZZ -2.2904 ZZZ -10.5627 Traceless Octapole Moments (Debye-Ang^2) XXX -55.4199 YYY 361.9692 ZZZ 248.7443 XXY -460.6622 XXZ -278.8446 XYY -88.4429 XYZ 173.9301 XZZ 143.8628 YYZ 30.1003 YZZ 98.6929 Hexadecapole Moments (Debye-Ang^3) XXXX -2401.3533 XXXY -178.7400 XXYY -600.6897 XYYY 12.3666 YYYY -352.2193 XXXZ 46.7548 XXYZ -44.6562 XYYZ 20.2322 YYYZ -16.2321 XXZZ -478.7074 XYZZ 5.8903 YYZZ -83.6520 XZZZ 7.7688 YZZZ -13.6223 ZZZZ -160.4074 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 13964.7362 XXXY -11545.9627 XXXZ 1545.2443 XXYY -11032.9828 XXYZ -3580.5792 XXZZ -2931.7533 XYYY 8520.2331 XYYZ 1003.0442 XYZZ 3025.7296 XZZZ -2548.2886 YYYY 9146.7570 YYYZ 1620.6047 YYZZ 1886.2259 YZZZ 1959.9746 ZZZZ 1045.5275 ----------------------------------------------------------------- Total job time: 1885.71s(wall), 1006.81s(cpu) Tue Jan 17 10:09:22 2012