Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Formaldehyde oxime ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.23353 -0.48495 -0.00002 C 1.03992 -0.46833 -0.00005 H 1.62407 0.45314 -0.00004 H 1.54023 -1.43167 -0.00017 O -0.7569 0.81587 0.00007 H -1.71389 0.65612 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.233525 -0.484946 -0.000017 2 6 0 1.039916 -0.468327 -0.000049 3 1 0 1.624066 0.453143 -0.000038 4 1 0 1.540232 -1.431666 -0.000174 5 8 0 -0.756904 0.815873 0.000070 6 1 0 -1.713888 0.656124 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.273549 0.000000 3 H 2.081023 1.091026 0.000000 4 H 2.010596 1.085514 1.886673 0.000000 5 O 1.402161 2.208558 2.408442 3.213762 0.000000 6 H 1.869095 2.974529 3.344120 3.866286 0.970226 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.070315 -0.533632 0.000017 2 6 0 -1.126542 0.177925 0.000049 3 1 0 -1.110403 1.268832 0.000038 4 1 0 -2.072860 -0.353885 0.000174 5 8 0 1.080184 0.267872 -0.000070 6 1 0 1.793257 -0.390053 -0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 68.6897262 11.8115076 10.0784694 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.132876904494 -1.008417581344 0.000031478255 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -0.132876904494 -1.008417581344 0.000031478255 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -0.132876904494 -1.008417581344 0.000031478255 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.132876904494 -1.008417581344 0.000031478255 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.128856510220 0.336229812885 0.000092389041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.128856510220 0.336229812885 0.000092389041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.128856510220 0.336229812885 0.000092389041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.128856510220 0.336229812885 0.000092389041 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.098358290153 2.397744356568 0.000072636490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.098358290153 2.397744356568 0.000072636490 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.917138191680 -0.668746515187 0.000328482165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.917138191680 -0.668746515187 0.000328482165 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 2.041251259085 0.506205008738 -0.000132020094 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 2.041251259085 0.506205008738 -0.000132020094 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 2.041251259085 0.506205008738 -0.000132020094 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 2.041251259085 0.506205008738 -0.000132020094 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.388763801928 -0.737093719190 -0.000119639932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.388763801928 -0.737093719190 -0.000119639932 0.1612777588D+00 0.1000000000D+01 There are 51 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -169.808264980 A.U. after 13 cycles Convg = 0.1979D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1310596. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 103 with in-core refinement. Isotropic polarizability for W= 0.000000 21.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18954 -14.39244 -10.21976 -1.08155 -0.85978 Alpha occ. eigenvalues -- -0.60878 -0.52863 -0.46198 -0.41907 -0.40644 Alpha occ. eigenvalues -- -0.28130 -0.26420 Alpha virt. eigenvalues -- -0.00254 0.07253 0.12106 0.14104 0.21581 Alpha virt. eigenvalues -- 0.28673 0.54559 0.60578 0.65524 0.66750 Alpha virt. eigenvalues -- 0.72281 0.76239 0.77781 0.83295 0.90000 Alpha virt. eigenvalues -- 0.92552 0.92665 0.96640 1.17545 1.21853 Alpha virt. eigenvalues -- 1.40790 1.42284 1.46089 1.65948 1.70558 Alpha virt. eigenvalues -- 1.76216 1.89765 2.05257 2.19934 2.25325 Alpha virt. eigenvalues -- 2.35838 2.45080 2.47483 2.60881 2.82460 Alpha virt. eigenvalues -- 2.90066 3.59677 3.78485 4.11679 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18954 -14.39244 -10.21976 -1.08155 -0.85978 1 1 N 1S 0.00000 0.99283 -0.00030 -0.10755 -0.13751 2 2S 0.00016 0.03433 -0.00010 0.22653 0.29831 3 2PX 0.00024 0.00002 0.00019 0.06423 -0.17398 4 2PY 0.00024 0.00178 -0.00015 0.09650 0.09511 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 6 3S -0.00060 0.00366 0.00067 0.15334 0.28196 7 3PX -0.00049 -0.00057 0.00009 0.00483 -0.04848 8 3PY -0.00023 -0.00059 -0.00051 0.01881 0.03556 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00018 -0.00771 -0.00040 0.01074 -0.00552 11 4YY 0.00014 -0.00789 -0.00031 0.00185 -0.00214 12 4ZZ -0.00001 -0.00806 0.00004 -0.01162 -0.00954 13 4XY 0.00008 -0.00018 0.00005 0.01356 -0.01731 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00006 0.99262 -0.04004 -0.13506 17 2S 0.00018 0.00040 0.04922 0.07882 0.26671 18 2PX 0.00003 -0.00004 0.00042 0.06070 0.12119 19 2PY 0.00004 -0.00005 -0.00033 -0.02385 -0.08930 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00018 -0.00060 -0.00935 0.01962 0.13745 22 3PX -0.00072 -0.00019 0.00045 -0.00809 -0.01889 23 3PY -0.00007 0.00080 -0.00026 0.00452 0.00280 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00016 -0.00042 -0.00930 0.00788 0.00632 26 4YY -0.00004 -0.00010 -0.00951 -0.00228 0.00134 27 4ZZ 0.00005 0.00000 -0.01002 -0.00525 -0.01684 28 4XY 0.00002 0.00026 -0.00029 -0.00549 -0.01137 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00014 -0.00009 -0.00036 0.01317 0.05084 32 2S -0.00018 -0.00034 0.00209 -0.00051 -0.00110 33 4 H 1S -0.00002 0.00006 -0.00041 0.00901 0.05700 34 2S -0.00040 0.00009 0.00211 -0.00382 -0.00236 35 5 O 1S 0.99284 -0.00003 -0.00002 -0.18201 0.09956 36 2S 0.02613 0.00017 -0.00016 0.40912 -0.22915 37 2PX -0.00001 -0.00020 -0.00001 -0.03851 -0.12358 38 2PY -0.00108 -0.00012 -0.00003 -0.11314 0.04644 39 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 3S 0.01050 0.00016 0.00066 0.36630 -0.25541 41 3PX -0.00030 0.00016 -0.00047 -0.01666 -0.05495 42 3PY 0.00003 -0.00002 0.00006 -0.05156 0.02524 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00784 -0.00011 0.00011 0.01823 0.00403 45 4YY -0.00787 0.00000 -0.00012 0.01117 -0.00573 46 4ZZ -0.00782 0.00003 -0.00008 -0.01073 0.00240 47 4XY -0.00002 -0.00014 0.00007 0.00161 0.01687 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00044 -0.00008 0.00006 0.10681 -0.10749 51 2S -0.00108 -0.00017 -0.00006 -0.00700 -0.01107 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.60878 -0.52863 -0.46198 -0.41907 -0.40644 1 1 N 1S 0.08390 -0.06071 0.03444 -0.01779 0.00000 2 2S -0.19058 0.13618 -0.06945 0.04452 0.00000 3 2PX -0.15685 -0.19644 -0.32646 -0.04338 0.00001 4 2PY -0.04174 -0.16543 0.16092 0.03414 0.00002 5 2PZ 0.00001 0.00002 0.00000 0.00000 0.37907 6 3S -0.22341 0.17008 -0.16115 0.05563 -0.00001 7 3PX -0.05754 -0.05545 -0.13264 -0.01486 0.00001 8 3PY -0.01432 -0.07853 0.07657 0.00692 0.00001 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.22436 10 4XX 0.00898 0.00992 -0.01072 -0.00532 0.00000 11 4YY -0.00032 -0.02609 0.01745 0.00087 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0.05539 -0.10915 -0.02764 0.13268 0.00000 33 4 H 1S 0.17027 0.01908 -0.13485 -0.22479 0.00000 34 2S 0.07872 0.00580 -0.09041 -0.20094 0.00000 35 5 O 1S -0.03460 0.02859 -0.05907 0.05844 0.00000 36 2S 0.07832 -0.06101 0.12528 -0.12674 0.00000 37 2PX 0.27311 0.31305 0.11709 0.21661 0.00002 38 2PY 0.04376 -0.13807 0.35909 -0.24314 0.00002 39 2PZ -0.00001 -0.00001 -0.00003 0.00001 0.42862 40 3S 0.11439 -0.12156 0.23793 -0.25762 0.00000 41 3PX 0.13661 0.16879 0.06975 0.11760 0.00001 42 3PY 0.02459 -0.07533 0.21878 -0.14551 0.00002 43 3PZ -0.00001 0.00000 -0.00002 0.00001 0.29285 44 4XX -0.00026 0.00076 0.01131 0.00734 0.00000 45 4YY -0.00392 0.01415 -0.03321 0.01967 0.00000 46 4ZZ 0.00080 0.00150 0.00202 -0.00023 0.00000 47 4XY -0.02582 -0.01774 -0.01254 -0.01456 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00862 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02512 50 6 H 1S 0.11729 0.16341 -0.03896 0.16122 0.00000 51 2S 0.05176 0.09003 -0.02112 0.11967 0.00000 11 12 13 14 15 (A)--O (A)--O 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0.00000 -0.00001 -0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 51 2S -0.00001 0.00041 0.00099 -0.00005 0.00000 21 22 23 24 25 21 3S 0.22677 22 3PX 0.00000 0.04412 23 3PY 0.00000 0.00000 0.04848 24 3PZ 0.00000 0.00000 0.00000 0.16314 25 4XX 0.00041 0.00000 0.00000 0.00000 0.00141 26 4YY 0.00310 0.00000 0.00000 0.00000 -0.00037 27 4ZZ -0.00739 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04449 0.00001 0.04689 0.00000 -0.00120 32 2S 0.01969 0.00008 0.03544 0.00000 -0.00401 33 4 H 1S 0.04408 0.03762 0.01051 0.00000 0.00350 34 2S 0.03322 0.02988 0.01134 0.00000 0.00329 35 5 O 1S 0.00005 -0.00009 0.00000 0.00000 0.00000 36 2S -0.00075 0.00076 -0.00007 0.00000 0.00002 37 2PX -0.00297 -0.00449 0.00006 0.00000 0.00014 38 2PY 0.00007 -0.00024 -0.00061 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00402 0.00000 40 3S -0.00375 0.00348 -0.00035 0.00000 0.00020 41 3PX -0.00783 -0.00991 0.00012 0.00000 0.00138 42 3PY 0.00033 -0.00063 -0.00222 0.00000 0.00006 43 3PZ 0.00000 0.00000 0.00000 -0.01936 0.00000 44 4XX 0.00036 0.00083 0.00001 0.00000 0.00003 45 4YY 0.00001 -0.00070 0.00001 0.00000 0.00000 46 4ZZ 0.00001 0.00007 0.00000 0.00000 0.00000 47 4XY -0.00003 -0.00003 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 50 6 H 1S 0.00041 0.00023 -0.00003 0.00000 0.00000 51 2S 0.00204 0.00148 -0.00027 0.00000 -0.00006 26 27 28 29 30 26 4YY 0.00212 27 4ZZ 0.00001 0.00113 28 4XY 0.00000 0.00000 0.00196 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 31 3 H 1S 0.00746 -0.00058 0.00000 0.00000 0.00000 32 2S 0.00714 -0.00022 -0.00001 0.00000 0.00000 33 4 H 1S -0.00092 -0.00065 0.00370 0.00000 0.00000 34 2S -0.00228 -0.00052 0.00071 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00004 0.00002 0.00002 0.00000 0.00000 41 3PX -0.00041 0.00005 0.00005 0.00000 0.00000 42 3PY -0.00001 0.00000 -0.00015 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00001 0.00001 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21255 32 2S 0.10328 0.15339 33 4 H 1S -0.00051 -0.00869 0.21486 34 2S -0.00800 -0.02553 0.10053 0.12021 35 5 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07610 36 2S -0.00001 -0.00030 0.00000 0.00013 -0.04255 37 2PX -0.00002 -0.00140 0.00000 0.00032 0.00000 38 2PY 0.00000 0.00116 0.00000 0.00001 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00051 0.00024 0.00003 0.00138 -0.04022 41 3PX -0.00097 -0.00607 0.00010 0.00241 0.00000 42 3PY 0.00033 0.00579 0.00001 0.00013 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00034 0.00000 -0.00004 -0.00071 45 4YY 0.00000 -0.00008 0.00000 0.00000 -0.00044 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 47 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 -0.00005 0.00000 -0.00002 -0.00104 51 2S 0.00006 0.00015 -0.00001 -0.00040 0.00120 36 37 38 39 40 36 2S 0.52544 37 2PX 0.00000 0.51406 38 2PY 0.00000 0.00000 0.66219 39 2PZ 0.00000 0.00000 0.00000 0.83521 40 3S 0.44284 0.00000 0.00000 0.00000 0.72318 41 3PX 0.00000 0.13695 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.21049 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.30679 0.00000 44 4XX 0.00704 0.00000 0.00000 0.00000 0.00673 45 4YY -0.00267 0.00000 0.00000 0.00000 -0.01539 46 4ZZ -0.00533 0.00000 0.00000 0.00000 -0.00570 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.01929 0.04742 0.04455 0.00000 -0.00020 51 2S -0.01538 0.01398 0.01176 0.00000 -0.06038 41 42 43 44 45 41 3PX 0.14630 42 3PY 0.00000 0.26917 43 3PZ 0.00000 0.00000 0.44961 44 4XX 0.00000 0.00000 0.00000 0.00155 45 4YY 0.00000 0.00000 0.00000 0.00013 0.00417 46 4ZZ 0.00000 0.00000 0.00000 -0.00008 -0.00009 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.04980 0.05598 0.00000 0.00264 0.00628 51 2S 0.02362 0.02370 0.00000 0.00089 0.00393 46 47 48 49 50 46 4ZZ 0.00038 47 4XY 0.00000 0.00333 48 4XZ 0.00000 0.00000 0.00038 49 4YZ 0.00000 0.00000 0.00000 0.00189 50 6 H 1S -0.00041 0.00658 0.00000 0.00000 0.19816 51 2S 0.00010 0.00060 0.00000 0.00000 0.05881 51 51 2S 0.05416 Gross orbital populations: 1 1 1 N 1S 1.99249 2 2S 0.85077 3 2PX 0.69339 4 2PY 0.92776 5 2PZ 0.67058 6 3S 0.90586 7 3PX 0.18505 8 3PY 0.42792 9 3PZ 0.43811 10 4XX 0.00639 11 4YY -0.01763 12 4ZZ -0.01671 13 4XY 0.02378 14 4XZ 0.01377 15 4YZ 0.00677 16 2 C 1S 1.99157 17 2S 0.71701 18 2PX 0.74794 19 2PY 0.74994 20 2PZ 0.56619 21 3S 0.51631 22 3PX 0.16588 23 3PY 0.25065 24 3PZ 0.40038 25 4XX 0.01156 26 4YY 0.01596 27 4ZZ -0.02637 28 4XY 0.01563 29 4XZ 0.00568 30 4YZ 0.00268 31 3 H 1S 0.52411 32 2S 0.31869 33 4 H 1S 0.52801 34 2S 0.30593 35 5 O 1S 1.99263 36 2S 0.92226 37 2PX 0.77839 38 2PY 0.95580 39 2PZ 1.14607 40 3S 0.96137 41 3PX 0.40132 42 3PY 0.55859 43 3PZ 0.74320 44 4XX 0.02446 45 4YY 0.00447 46 4ZZ -0.01282 47 4XY 0.02008 48 4XZ 0.00326 49 4YZ 0.00331 50 6 H 1S 0.47592 51 2S 0.10567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.527850 0.553920 -0.030838 -0.042817 0.128329 -0.028167 2 C 0.553920 4.917595 0.345904 0.379316 -0.070902 0.005175 3 H -0.030838 0.345904 0.572498 -0.042728 -0.002192 0.000158 4 H -0.042817 0.379316 -0.042728 0.536122 0.004469 -0.000429 5 O 0.128329 -0.070902 -0.002192 0.004469 8.207774 0.234913 6 H -0.028167 0.005175 0.000158 -0.000429 0.234913 0.369938 Mulliken atomic charges: 1 1 N -0.108278 2 C -0.131008 3 H 0.157199 4 H 0.166067 5 O -0.502392 6 H 0.418412 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.108278 2 C 0.192258 3 H 0.000000 4 H 0.000000 5 O -0.083980 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.107739 2 C 0.044028 3 H 0.040132 4 H 0.037819 5 O -0.516604 6 H 0.286886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.107739 2 C 0.121978 3 H 0.000000 4 H 0.000000 5 O -0.229718 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.9913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1243 Y= 0.0308 Z= 0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0326 YY= -18.4668 ZZ= -18.6276 XY= -2.3383 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3430 YY= -2.0911 ZZ= -2.2519 XY= -2.3383 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4880 YYY= 2.8655 ZZZ= -0.0003 XYY= 1.0274 XXY= -4.0718 XXZ= 0.0003 XZZ= 2.1531 YZZ= 0.0142 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.2785 YYYY= -37.2745 ZZZZ= -15.8996 XXXY= -3.0265 XXXZ= 0.0013 YYYX= -1.3285 YYYZ= 0.0004 ZZZX= 0.0032 ZZZY= 0.0004 XXYY= -24.5947 XXZZ= -24.5149 YYZZ= -9.0416 XXYZ= 0.0000 YYXZ= 0.0009 ZZXY= -0.0908 N-N= 7.060764737232D+01 E-N=-5.389575927177D+02 KE= 1.683182999996D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18954 29.03096 2 (A)--O -14.39244 21.96541 3 (A)--O -10.21976 15.87710 4 (A)--O -1.08155 2.45527 5 (A)--O -0.85978 2.23231 6 (A)--O -0.60878 1.71262 7 (A)--O -0.52863 1.58938 8 (A)--O -0.46198 1.91937 9 (A)--O -0.41907 1.56816 10 (A)--O -0.40644 1.73422 11 (A)--O -0.28130 2.08086 12 (A)--O -0.26420 1.99348 13 (A)--V -0.00254 1.75722 14 (A)--V 0.07253 1.48856 15 (A)--V 0.12106 1.53435 16 (A)--V 0.14104 1.59838 17 (A)--V 0.21581 1.61595 18 (A)--V 0.28673 1.55560 19 (A)--V 0.54559 2.07724 20 (A)--V 0.60578 2.17714 21 (A)--V 0.65524 1.94572 22 (A)--V 0.66750 2.21142 23 (A)--V 0.72281 2.52405 24 (A)--V 0.76239 2.77337 25 (A)--V 0.77781 2.90593 26 (A)--V 0.83295 2.76343 27 (A)--V 0.90000 2.54090 28 (A)--V 0.92552 3.37573 29 (A)--V 0.92665 2.59920 30 (A)--V 0.96640 2.94616 31 (A)--V 1.17545 2.39616 32 (A)--V 1.21853 2.80441 33 (A)--V 1.40790 2.55215 34 (A)--V 1.42284 2.64479 35 (A)--V 1.46089 2.64610 36 (A)--V 1.65948 2.89434 37 (A)--V 1.70558 2.86529 38 (A)--V 1.76216 2.85568 39 (A)--V 1.89765 3.34840 40 (A)--V 2.05257 3.44942 41 (A)--V 2.19934 3.90304 42 (A)--V 2.25325 3.79349 43 (A)--V 2.35838 3.54176 44 (A)--V 2.45080 3.98313 45 (A)--V 2.47483 3.72433 46 (A)--V 2.60881 4.13759 47 (A)--V 2.82460 4.73674 48 (A)--V 2.90066 4.55014 49 (A)--V 3.59677 9.92210 50 (A)--V 3.78485 9.86562 51 (A)--V 4.11679 9.95366 Total kinetic energy from orbitals= 1.683182999996D+02 Exact polarizability: 34.659 -3.043 19.761 -0.001 0.000 9.719 Approx polarizability: 52.866 -6.589 29.055 -0.002 0.000 13.203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004965 -0.000185009 -0.000000317 2 6 0.000108222 0.000040493 -0.000005119 3 1 -0.000030272 -0.000021657 0.000001405 4 1 -0.000022192 -0.000022303 0.000002830 5 8 -0.000057190 0.000210003 0.000000684 6 1 -0.000003534 -0.000021528 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210003 RMS 0.000073736 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000005( 1) -0.000185( 7) 0.000000( 13) 2 C 0.000108( 2) 0.000040( 8) -0.000005( 14) 3 H -0.000030( 3) -0.000022( 9) 0.000001( 15) 4 H -0.000022( 4) -0.000022( 10) 0.000003( 16) 5 O -0.000057( 5) 0.000210( 11) 0.000001( 17) 6 H -0.000004( 6) -0.000022( 12) 0.000001( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000210003 RMS 0.000073736 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808419216 A.U. after 9 cycles Convg = 0.6176D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19019 -14.39100 -10.21785 -1.08199 -0.85896 Alpha occ. eigenvalues -- -0.60725 -0.52793 -0.46144 -0.41759 -0.40628 Alpha occ. eigenvalues -- -0.28057 -0.26376 Alpha virt. eigenvalues -- -0.00073 0.06936 0.12262 0.14454 0.21872 Alpha virt. eigenvalues -- 0.28952 0.54829 0.60818 0.65801 0.66821 Alpha virt. eigenvalues -- 0.72329 0.76326 0.77588 0.83581 0.90119 Alpha virt. eigenvalues -- 0.92409 0.92928 0.96407 1.17628 1.21838 Alpha virt. eigenvalues -- 1.40861 1.42216 1.46205 1.66015 1.70691 Alpha virt. eigenvalues -- 1.76143 1.89860 2.05338 2.20086 2.25469 Alpha virt. eigenvalues -- 2.35879 2.44997 2.47606 2.60947 2.82566 Alpha virt. eigenvalues -- 2.90095 3.59593 3.78538 4.11901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.534387 0.554021 -0.031534 -0.042270 0.125041 -0.028576 2 C 0.554021 4.914915 0.346577 0.380354 -0.070640 0.005224 3 H -0.031534 0.346577 0.569551 -0.041344 -0.002340 0.000168 4 H -0.042270 0.380354 -0.041344 0.524304 0.004393 -0.000430 5 O 0.125041 -0.070640 -0.002340 0.004393 8.215482 0.233916 6 H -0.028576 0.005224 0.000168 -0.000430 0.233916 0.376243 Mulliken atomic charges: 1 1 N -0.111070 2 C -0.130451 3 H 0.158922 4 H 0.174993 5 O -0.505852 6 H 0.413456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.111070 2 C 0.203465 3 H 0.000000 4 H 0.000000 5 O -0.092395 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.104156 2 C 0.048591 3 H 0.042393 4 H 0.045632 5 O -0.520113 6 H 0.279341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.104156 2 C 0.136616 3 H 0.000000 4 H 0.000000 5 O -0.240772 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.9222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2905 Y= 0.0455 Z= 0.0001 Tot= 0.2941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9570 YY= -18.4592 ZZ= -18.6179 XY= -2.3328 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3877 YY= -2.1145 ZZ= -2.2732 XY= -2.3328 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7621 YYY= 2.9014 ZZZ= -0.0003 XYY= 0.9167 XXY= -4.0772 XXZ= 0.0003 XZZ= 2.0747 YZZ= 0.0271 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6525 YYYY= -37.2249 ZZZZ= -15.8737 XXXY= -2.9255 XXXZ= 0.0012 YYYX= -1.3384 YYYZ= 0.0004 ZZZX= 0.0032 ZZZY= 0.0004 XXYY= -24.5262 XXZZ= -24.4566 YYZZ= -9.0368 XXYZ= 0.0000 YYXZ= 0.0009 ZZXY= -0.0960 N-N= 7.060764737232D+01 E-N=-5.389782905531D+02 KE= 1.683220800094D+02 Exact polarizability: 34.549 -3.100 19.736 -0.001 0.000 9.712 Approx polarizability: 52.566 -6.680 29.008 -0.002 0.000 13.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001550291 -0.001144960 0.000000420 2 6 0.000016414 -0.000149496 0.000005227 3 1 -0.000044321 -0.000077214 -0.000001445 4 1 0.000037064 0.000050974 -0.000002890 5 8 0.002119942 0.001406018 -0.000000804 6 1 -0.000578807 -0.000085323 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119942 RMS 0.000766023 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808234514 A.U. after 9 cycles Convg = 0.6101D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18892 -14.39390 -10.22167 -1.08116 -0.86061 Alpha occ. eigenvalues -- -0.61036 -0.52935 -0.46257 -0.42050 -0.40664 Alpha occ. eigenvalues -- -0.28202 -0.26463 Alpha virt. eigenvalues -- -0.00436 0.07541 0.11910 0.13809 0.21296 Alpha virt. eigenvalues -- 0.28398 0.54288 0.60336 0.65240 0.66682 Alpha virt. eigenvalues -- 0.72232 0.76151 0.77969 0.83006 0.89876 Alpha virt. eigenvalues -- 0.92397 0.92693 0.96888 1.17459 1.21867 Alpha virt. eigenvalues -- 1.40718 1.42352 1.45972 1.65880 1.70424 Alpha virt. eigenvalues -- 1.76288 1.89668 2.05174 2.19781 2.25178 Alpha virt. eigenvalues -- 2.35795 2.45162 2.47360 2.60815 2.82352 Alpha virt. eigenvalues -- 2.90036 3.59758 3.78431 4.11457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.521514 0.553693 -0.030139 -0.043365 0.131542 -0.027754 2 C 0.553693 4.920541 0.345226 0.378104 -0.071164 0.005127 3 H -0.030139 0.345226 0.575466 -0.044142 -0.002040 0.000148 4 H -0.043365 0.378104 -0.044142 0.548234 0.004545 -0.000429 5 O 0.131542 -0.071164 -0.002040 0.004545 8.200119 0.235833 6 H -0.027754 0.005127 0.000148 -0.000429 0.235833 0.363755 Mulliken atomic charges: 1 1 N -0.105491 2 C -0.131527 3 H 0.155480 4 H 0.157054 5 O -0.498836 6 H 0.423320 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.105491 2 C 0.181007 3 H 0.000000 4 H 0.000000 5 O -0.075516 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.111386 2 C 0.039348 3 H 0.037920 4 H 0.029970 5 O -0.512996 6 H 0.294371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.111386 2 C 0.107238 3 H 0.000000 4 H 0.000000 5 O -0.218625 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.0622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0424 Y= 0.0163 Z= 0.0001 Tot= 0.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1102 YY= -18.4746 ZZ= -18.6376 XY= -2.3437 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2972 YY= -2.0671 ZZ= -2.2301 XY= -2.3437 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2171 YYY= 2.8299 ZZZ= -0.0003 XYY= 1.1385 XXY= -4.0651 XXZ= 0.0002 XZZ= 2.2320 YZZ= 0.0013 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.9237 YYYY= -37.3246 ZZZZ= -15.9262 XXXY= -3.1281 XXXZ= 0.0013 YYYX= -1.3183 YYYZ= 0.0004 ZZZX= 0.0033 ZZZY= 0.0004 XXYY= -24.6653 XXZZ= -24.5748 YYZZ= -9.0467 XXYZ= 0.0001 YYXZ= 0.0009 ZZXY= -0.0854 N-N= 7.060764737232D+01 E-N=-5.389366516368D+02 KE= 1.683145125983D+02 Exact polarizability: 34.772 -2.986 19.788 -0.001 0.000 9.726 Approx polarizability: 53.177 -6.494 29.102 -0.002 0.000 13.215 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001351566 0.000821921 0.000000215 2 6 -0.000162402 0.000351882 0.000005006 3 1 0.000064743 0.000011264 -0.000001365 4 1 -0.000053482 -0.000121755 -0.000002767 5 8 -0.001787894 -0.001093480 -0.000000564 6 1 0.000587469 0.000030169 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787894 RMS 0.000641734 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808277427 A.U. after 9 cycles Convg = 0.3242D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18984 -14.39243 -10.21993 -1.08173 -0.85980 Alpha occ. eigenvalues -- -0.60915 -0.52914 -0.46224 -0.41946 -0.40655 Alpha occ. eigenvalues -- -0.28092 -0.26447 Alpha virt. eigenvalues -- -0.00261 0.07363 0.11909 0.14202 0.21449 Alpha virt. eigenvalues -- 0.28608 0.54512 0.60546 0.65621 0.66688 Alpha virt. eigenvalues -- 0.72447 0.76326 0.77744 0.83247 0.89954 Alpha virt. eigenvalues -- 0.92497 0.92673 0.96575 1.17553 1.21750 Alpha virt. eigenvalues -- 1.40778 1.42292 1.46094 1.65956 1.70529 Alpha virt. eigenvalues -- 1.76160 1.89746 2.05232 2.19920 2.25302 Alpha virt. eigenvalues -- 2.35832 2.45045 2.47492 2.60889 2.82480 Alpha virt. eigenvalues -- 2.90069 3.59647 3.78509 4.11646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.519584 0.554379 -0.030892 -0.042084 0.127866 -0.028217 2 C 0.554379 4.919894 0.342315 0.379960 -0.070714 0.005163 3 H -0.030892 0.342315 0.586615 -0.043652 -0.002385 0.000156 4 H -0.042084 0.379960 -0.043652 0.531806 0.004464 -0.000421 5 O 0.127866 -0.070714 -0.002385 0.004464 8.212137 0.235829 6 H -0.028217 0.005163 0.000156 -0.000421 0.235829 0.366429 Mulliken atomic charges: 1 1 N -0.100636 2 C -0.130996 3 H 0.147843 4 H 0.169926 5 O -0.507197 6 H 0.421061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.100636 2 C 0.186772 3 H 0.000000 4 H 0.000000 5 O -0.086136 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.114765 2 C 0.043112 3 H 0.032575 4 H 0.040833 5 O -0.522091 6 H 0.290807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.114765 2 C 0.116519 3 H 0.000000 4 H 0.000000 5 O -0.231284 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 145.0065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1096 Y= -0.0643 Z= 0.0001 Tot= 0.1271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0220 YY= -18.4959 ZZ= -18.6296 XY= -2.2976 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3605 YY= -2.1134 ZZ= -2.2471 XY= -2.2976 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5028 YYY= 2.6460 ZZZ= -0.0003 XYY= 1.0825 XXY= -4.2246 XXZ= 0.0003 XZZ= 2.1663 YZZ= -0.0223 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.0445 YYYY= -37.4433 ZZZZ= -15.9055 XXXY= -2.8983 XXXZ= 0.0012 YYYX= -1.1855 YYYZ= 0.0004 ZZZX= 0.0032 ZZZY= 0.0004 XXYY= -24.6550 XXZZ= -24.5237 YYZZ= -9.0516 XXYZ= 0.0000 YYXZ= 0.0009 ZZXY= -0.0733 N-N= 7.060764737232D+01 E-N=-5.389529836168D+02 KE= 1.683179776645D+02 Exact polarizability: 34.602 -3.069 19.840 -0.001 0.000 9.723 Approx polarizability: 52.804 -6.643 29.179 -0.002 0.000 13.213 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000179591 0.000355267 0.000000304 2 6 -0.000193465 -0.000489248 0.000005136 3 1 0.000100780 0.000126318 -0.000001408 4 1 0.000076962 -0.000061711 -0.000002840 5 8 0.000239761 0.000461883 -0.000000661 6 1 -0.000044447 -0.000392510 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489248 RMS 0.000223358 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808323104 A.U. after 8 cycles Convg = 0.8377D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18924 -14.39247 -10.21959 -1.08140 -0.85977 Alpha occ. eigenvalues -- -0.60844 -0.52813 -0.46174 -0.41869 -0.40635 Alpha occ. eigenvalues -- -0.28168 -0.26393 Alpha virt. eigenvalues -- -0.00248 0.07140 0.12294 0.14005 0.21724 Alpha virt. eigenvalues -- 0.28739 0.54605 0.60605 0.65427 0.66812 Alpha virt. eigenvalues -- 0.72116 0.76151 0.77815 0.83336 0.90043 Alpha virt. eigenvalues -- 0.92607 0.92667 0.96707 1.17537 1.21955 Alpha virt. eigenvalues -- 1.40802 1.42276 1.46083 1.65940 1.70587 Alpha virt. eigenvalues -- 1.76272 1.89783 2.05281 2.19947 2.25346 Alpha virt. eigenvalues -- 2.35844 2.45115 2.47474 2.60872 2.82438 Alpha virt. eigenvalues -- 2.90063 3.59706 3.78460 4.11711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.536244 0.553379 -0.030765 -0.043562 0.128741 -0.028115 2 C 0.553379 4.915566 0.349212 0.378657 -0.071070 0.005188 3 H -0.030765 0.349212 0.558762 -0.041817 -0.002008 0.000159 4 H -0.043562 0.378657 -0.041817 0.540478 0.004475 -0.000438 5 O 0.128741 -0.071070 -0.002008 0.004475 8.203456 0.233969 6 H -0.028115 0.005188 0.000159 -0.000438 0.233969 0.373483 Mulliken atomic charges: 1 1 N -0.115923 2 C -0.130932 3 H 0.166457 4 H 0.162208 5 O -0.497563 6 H 0.415753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.115923 2 C 0.197732 3 H 0.000000 4 H 0.000000 5 O -0.081809 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.100658 2 C 0.044997 3 H 0.047617 4 H 0.034825 5 O -0.511051 6 H 0.282953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.100658 2 C 0.127440 3 H 0.000000 4 H 0.000000 5 O -0.228098 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.9771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1389 Y= 0.1255 Z= 0.0001 Tot= 0.1872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0436 YY= -18.4387 ZZ= -18.6257 XY= -2.3786 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3257 YY= -2.0694 ZZ= -2.2563 XY= -2.3786 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4735 YYY= 3.0828 ZZZ= -0.0003 XYY= 0.9735 XXY= -3.9195 XXZ= 0.0003 XZZ= 2.1400 YZZ= 0.0505 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.5154 YYYY= -37.1113 ZZZZ= -15.8939 XXXY= -3.1531 XXXZ= 0.0013 YYYX= -1.4689 YYYZ= 0.0004 ZZZX= 0.0033 ZZZY= 0.0004 XXYY= -24.5365 XXZZ= -24.5065 YYZZ= -9.0322 XXYZ= 0.0000 YYXZ= 0.0009 ZZXY= -0.1080 N-N= 7.060764737232D+01 E-N=-5.389619980274D+02 KE= 1.683186028407D+02 Exact polarizability: 34.716 -3.018 19.686 -0.001 0.000 9.715 Approx polarizability: 52.930 -6.536 28.935 -0.002 0.000 13.193 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000032274 -0.000676553 0.000000329 2 6 0.000060142 0.000663999 0.000005102 3 1 -0.000074443 -0.000165206 -0.000001403 4 1 -0.000069473 -0.000005209 -0.000002819 5 8 0.000085068 -0.000160701 -0.000000707 6 1 0.000030980 0.000343670 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676553 RMS 0.000246434 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808282260 A.U. after 7 cycles Convg = 0.9003D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18954 -14.39244 -10.21976 -1.08156 -0.85978 Alpha occ. eigenvalues -- -0.60878 -0.52863 -0.46198 -0.41908 -0.40644 Alpha occ. eigenvalues -- -0.28130 -0.26420 Alpha virt. eigenvalues -- -0.00255 0.07253 0.12106 0.14104 0.21581 Alpha virt. eigenvalues -- 0.28673 0.54556 0.60579 0.65525 0.66750 Alpha virt. eigenvalues -- 0.72280 0.76237 0.77783 0.83295 0.90000 Alpha virt. eigenvalues -- 0.92550 0.92666 0.96640 1.17545 1.21853 Alpha virt. eigenvalues -- 1.40790 1.42284 1.46089 1.65948 1.70558 Alpha virt. eigenvalues -- 1.76216 1.89765 2.05257 2.19934 2.25324 Alpha virt. eigenvalues -- 2.35838 2.45080 2.47483 2.60881 2.82459 Alpha virt. eigenvalues -- 2.90066 3.59677 3.78485 4.11679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.527881 0.553887 -0.030837 -0.042815 0.128326 -0.028167 2 C 0.553887 4.917649 0.345902 0.379312 -0.070906 0.005174 3 H -0.030837 0.345902 0.572496 -0.042728 -0.002192 0.000158 4 H -0.042815 0.379312 -0.042728 0.536121 0.004469 -0.000429 5 O 0.128326 -0.070906 -0.002192 0.004469 8.207781 0.234913 6 H -0.028167 0.005174 0.000158 -0.000429 0.234913 0.369937 Mulliken atomic charges: 1 1 N -0.108275 2 C -0.131018 3 H 0.157201 4 H 0.166070 5 O -0.502391 6 H 0.418414 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.108275 2 C 0.192253 3 H 0.000000 4 H 0.000000 5 O -0.083978 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.107743 2 C 0.043985 3 H 0.040151 4 H 0.037831 5 O -0.516602 6 H 0.286892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.107743 2 C 0.121967 3 H 0.000000 4 H 0.000000 5 O -0.229710 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.9913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1243 Y= 0.0308 Z= -0.0466 Tot= 0.1362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0327 YY= -18.4668 ZZ= -18.6277 XY= -2.3383 XZ= 0.0146 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3430 YY= -2.0911 ZZ= -2.2520 XY= -2.3383 XZ= 0.0146 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4880 YYY= 2.8655 ZZZ= -0.0497 XYY= 1.0274 XXY= -4.0718 XXZ= -0.0596 XZZ= 2.1532 YZZ= 0.0142 YYZ= -0.0232 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.2785 YYYY= -37.2744 ZZZZ= -15.8998 XXXY= -3.0264 XXXZ= 0.0408 YYYX= -1.3285 YYYZ= 0.0072 ZZZX= 0.0243 ZZZY= 0.0031 XXYY= -24.5947 XXZZ= -24.5151 YYZZ= -9.0417 XXYZ= -0.0060 YYXZ= 0.0063 ZZXY= -0.0908 N-N= 7.060764737232D+01 E-N=-5.389575677951D+02 KE= 1.683182887165D+02 Exact polarizability: 34.659 -3.043 19.761 -0.008 0.004 9.719 Approx polarizability: 52.867 -6.589 29.055 -0.020 0.015 13.203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000104318 -0.000153082 0.000324522 2 6 -0.000069152 0.000094424 0.000242872 3 1 0.000013555 -0.000034160 -0.000320166 4 1 0.000005963 -0.000031526 -0.000234270 5 8 0.000162929 0.000144181 0.000662727 6 1 -0.000008977 -0.000019837 -0.000675685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675685 RMS 0.000270355 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6076473723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 70.6076473723 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1453420. SCF Done: E(RB+HF-LYP) = -169.808282407 A.U. after 7 cycles Convg = 0.9666D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1310092. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 21.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18954 -14.39244 -10.21976 -1.08156 -0.85978 Alpha occ. eigenvalues -- -0.60878 -0.52863 -0.46198 -0.41908 -0.40644 Alpha occ. eigenvalues -- -0.28130 -0.26420 Alpha virt. eigenvalues -- -0.00255 0.07253 0.12106 0.14104 0.21581 Alpha virt. eigenvalues -- 0.28673 0.54556 0.60579 0.65525 0.66750 Alpha virt. eigenvalues -- 0.72280 0.76237 0.77783 0.83295 0.90000 Alpha virt. eigenvalues -- 0.92550 0.92666 0.96640 1.17545 1.21853 Alpha virt. eigenvalues -- 1.40790 1.42284 1.46089 1.65948 1.70558 Alpha virt. eigenvalues -- 1.76216 1.89765 2.05257 2.19934 2.25324 Alpha virt. eigenvalues -- 2.35838 2.45080 2.47483 2.60881 2.82459 Alpha virt. eigenvalues -- 2.90066 3.59677 3.78485 4.11679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.527881 0.553886 -0.030837 -0.042815 0.128326 -0.028167 2 C 0.553886 4.917651 0.345902 0.379312 -0.070906 0.005175 3 H -0.030837 0.345902 0.572496 -0.042727 -0.002192 0.000158 4 H -0.042815 0.379312 -0.042727 0.536118 0.004469 -0.000429 5 O 0.128326 -0.070906 -0.002192 0.004469 8.207782 0.234913 6 H -0.028167 0.005175 0.000158 -0.000429 0.234913 0.369937 Mulliken atomic charges: 1 1 N -0.108275 2 C -0.131020 3 H 0.157201 4 H 0.166072 5 O -0.502392 6 H 0.418413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.108275 2 C 0.192253 3 H 0.000000 4 H 0.000000 5 O -0.083979 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.107743 2 C 0.043984 3 H 0.040151 4 H 0.037833 5 O -0.516603 6 H 0.286892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.107743 2 C 0.121968 3 H 0.000000 4 H 0.000000 5 O -0.229711 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.9913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1243 Y= 0.0308 Z= 0.0468 Tot= 0.1363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0326 YY= -18.4668 ZZ= -18.6277 XY= -2.3383 XZ= -0.0152 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3430 YY= -2.0911 ZZ= -2.2520 XY= -2.3383 XZ= -0.0152 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4880 YYY= 2.8655 ZZZ= 0.0491 XYY= 1.0274 XXY= -4.0718 XXZ= 0.0601 XZZ= 2.1531 YZZ= 0.0142 YYZ= 0.0231 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.2784 YYYY= -37.2744 ZZZZ= -15.8998 XXXY= -3.0264 XXXZ= -0.0383 YYYX= -1.3285 YYYZ= -0.0064 ZZZX= -0.0178 ZZZY= -0.0024 XXYY= -24.5947 XXZZ= -24.5151 YYZZ= -9.0417 XXYZ= 0.0061 YYXZ= -0.0046 ZZXY= -0.0908 N-N= 7.060764737232D+01 E-N=-5.389575695844D+02 KE= 1.683182884474D+02 Exact polarizability: 34.659 -3.043 19.761 0.005 -0.004 9.719 Approx polarizability: 52.867 -6.589 29.055 0.017 -0.016 13.203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000104406 -0.000153183 -0.000323890 2 6 -0.000069280 0.000094386 -0.000232634 3 1 0.000013606 -0.000034135 0.000317356 4 1 0.000005999 -0.000031513 0.000228612 5 8 0.000163060 0.000144263 -0.000664094 6 1 -0.000008978 -0.000019818 0.000674649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674649 RMS 0.000269413 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.9114450475D-04 Isotropic polarizability= 21.38 Bohr**3. 1 2 3 1 0.346594D+02 2 -0.304320D+01 0.197620D+02 3 -0.123306D-02 -0.184967D-03 0.971890D+01 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.5092229497D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 9 D= 2.2302199742D-04 Max difference in off-diagonal hyperpolarizabilities= 4.5792089327D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.588915D+02 K= 2 block: 1 2 1 -0.299741D+02 2 -0.136756D+02 0.407311D+02 K= 3 block: 1 2 3 1 0.481677D-02 2 0.211503D-02 0.596070D-03 3 -0.358044D+01 0.206309D+01 -0.300045D-03 Full mass-weighted force constant matrix: Low frequencies --- -21.1515 -15.3253 -10.1514 -0.0007 0.0001 0.0005 Low frequencies --- 429.2933 532.3824 802.7284 Diagonal vibrational polarizability: 4.8988492 1.0668290 21.1933677 Diagonal vibrational hyperpolarizability: -14.3586287 -1.9520075 -0.0013041 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 429.2911 532.3821 802.7284 Red. masses -- 1.1160 2.5004 1.1768 Frc consts -- 0.1212 0.4176 0.4468 IR Inten -- 136.7684 6.3815 6.0713 Raman Activ -- 2.4409 1.6565 5.2792 Depolar (P) -- 0.7500 0.4112 0.7500 Depolar (U) -- 0.8571 0.5827 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.20 0.00 0.00 0.00 0.10 2 6 0.00 0.00 0.04 -0.18 -0.05 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.20 -0.72 -0.04 0.00 0.00 0.00 0.46 4 1 0.00 0.00 -0.08 0.06 -0.49 0.00 0.00 0.00 -0.86 5 8 0.00 0.00 -0.07 0.18 -0.09 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 0.97 -0.06 -0.35 0.00 0.00 0.00 -0.17 4 5 6 A A A Frequencies -- 935.3187 964.8312 1196.5697 Red. masses -- 6.0449 1.3742 1.6320 Frc consts -- 3.1157 0.7537 1.3767 IR Inten -- 114.5656 33.4886 13.1361 Raman Activ -- 8.1167 0.5192 1.8987 Depolar (P) -- 0.2686 0.7500 0.1039 Depolar (U) -- 0.4234 0.8571 0.1882 Atom AN X Y Z X Y Z X Y Z 1 7 0.26 0.24 0.00 0.00 0.00 -0.06 -0.08 -0.14 0.00 2 6 0.19 0.05 0.00 0.00 0.00 0.17 0.08 0.14 0.00 3 1 -0.33 0.06 0.00 0.00 0.00 -0.82 -0.67 0.15 0.00 4 1 0.52 -0.49 0.00 0.00 0.00 -0.55 0.40 -0.45 0.00 5 8 -0.38 -0.23 0.00 0.00 0.00 0.01 0.02 0.02 0.00 6 1 -0.11 0.09 0.00 0.00 0.00 0.01 0.22 0.24 0.00 7 8 9 A A A Frequencies -- 1374.5907 1475.3781 1731.2700 Red. masses -- 1.2325 1.1410 4.7996 Frc consts -- 1.3721 1.4634 8.4759 IR Inten -- 85.4925 16.5994 1.6581 Raman Activ -- 15.1718 7.0931 6.1563 Depolar (P) -- 0.5167 0.5830 0.0828 Depolar (U) -- 0.6813 0.7365 0.1529 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.01 0.00 -0.06 0.05 0.00 0.31 -0.21 0.00 2 6 -0.09 0.01 0.00 -0.05 0.01 0.00 -0.34 0.25 0.00 3 1 -0.24 0.03 0.00 0.64 -0.01 0.00 0.34 0.27 0.00 4 1 -0.30 0.38 0.00 0.25 -0.53 0.00 0.03 -0.46 0.00 5 8 0.00 -0.07 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 6 1 0.60 0.58 0.00 0.35 0.33 0.00 -0.38 -0.36 0.00 10 11 12 A A A Frequencies -- 3130.8953 3252.3516 3754.5905 Red. masses -- 1.0592 1.1163 1.0677 Frc consts -- 6.1172 6.9571 8.8680 IR Inten -- 5.7528 7.5647 60.6767 Raman Activ -- 93.9051 67.7036 101.1587 Depolar (P) -- 0.1391 0.5955 0.3132 Depolar (U) -- 0.2442 0.7465 0.4770 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 3 1 0.02 0.88 0.00 0.00 0.45 0.00 0.00 0.01 0.00 4 1 -0.41 -0.24 0.00 0.77 0.43 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.73 0.68 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 26.27382 152.79516 179.06898 X 0.99924 -0.03894 0.00006 Y 0.03894 0.99924 0.00003 Z -0.00006 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.29658 0.56686 0.48369 Rotational constants (GHZ): 68.68973 11.81151 10.07847 Zero-point vibrational energy 117115.6 (Joules/Mol) 27.99130 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 617.65 765.98 1154.95 1345.71 1388.18 (Kelvin) 1721.59 1977.73 2122.74 2490.91 4504.65 4679.40 5402.01 Zero-point correction= 0.044607 (Hartree/Particle) Thermal correction to Energy= 0.048122 Thermal correction to Enthalpy= 0.049066 Thermal correction to Gibbs Free Energy= 0.020322 Sum of electronic and zero-point Energies= -169.763658 Sum of electronic and thermal Energies= -169.760143 Sum of electronic and thermal Enthalpies= -169.759199 Sum of electronic and thermal Free Energies= -169.787943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.197 10.501 60.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.202 Vibrational 28.420 4.539 1.956 Vibration 1 0.791 1.406 0.861 Vibration 2 0.887 1.178 0.582 Q Log10(Q) Ln(Q) Total Bot 0.449304D-09 -9.347460 -21.523322 Total V=0 0.148006D+12 11.170280 25.720520 Vib (Bot) 0.394260D-20 -20.404217 -46.982447 Vib (Bot) 1 0.406100D+00 -0.391367 -0.901156 Vib (Bot) 2 0.299736D+00 -0.523262 -1.204854 Vib (V=0) 0.129874D+01 0.113522 0.261395 Vib (V=0) 1 0.114414D+01 0.058479 0.134654 Vib (V=0) 2 0.108296D+01 0.034612 0.079697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118737D+08 7.074585 16.289833 Rotational 0.959783D+04 3.982173 9.169292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004965 -0.000185009 -0.000000317 2 6 0.000108222 0.000040493 -0.000005119 3 1 -0.000030272 -0.000021657 0.000001405 4 1 -0.000022192 -0.000022303 0.000002830 5 8 -0.000057190 0.000210003 0.000000684 6 1 -0.000003534 -0.000021528 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210003 RMS 0.000073736 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000005( 1) -0.000185( 7) 0.000000( 13) 2 C 0.000108( 2) 0.000040( 8) -0.000005( 14) 3 H -0.000030( 3) -0.000022( 9) 0.000001( 15) 4 H -0.000022( 4) -0.000022( 10) 0.000003( 16) 5 O -0.000057( 5) 0.000210( 11) 0.000001( 17) 6 H -0.000004( 6) -0.000022( 12) 0.000001( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000210003 RMS 0.000073736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.80931 Y1 -0.02589 0.33325 Z1 -0.00002 0.00002 0.06014 X2 -0.62811 -0.00890 0.00002 0.91177 Y2 -0.06674 -0.11848 0.00000 -0.01830 0.70395 Z2 0.00002 -0.00001 -0.04569 -0.00004 0.00004 X3 -0.02812 -0.03301 0.00000 -0.12955 -0.11144 Y3 -0.00356 0.00425 0.00000 -0.11924 -0.26066 Z3 0.00000 0.00000 0.03048 0.00000 0.00000 X4 -0.01911 0.03393 0.00000 -0.10822 0.10528 Y4 0.00310 0.00302 0.00000 0.11440 -0.29590 Z4 0.00000 0.00000 -0.01309 0.00002 -0.00003 X5 -0.11700 0.03941 0.00000 -0.04522 0.08599 Y5 0.03484 -0.21875 -0.00001 0.02690 -0.01772 Z5 0.00000 -0.00001 -0.02341 0.00000 0.00000 X6 -0.01697 -0.00555 0.00000 -0.00067 0.00520 Y6 0.05825 -0.00329 0.00000 0.00512 -0.01120 Z6 0.00000 0.00000 -0.00842 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.10871 X3 0.00000 0.14022 Y3 0.00000 0.13468 0.26680 Z3 -0.04253 0.00000 0.00001 0.02218 X4 0.00002 0.01006 -0.01326 0.00000 0.12379 Y4 -0.00003 0.01127 -0.01334 0.00000 -0.12684 Z4 -0.02906 0.00000 0.00000 0.00311 -0.00002 X5 0.00001 0.00624 0.00056 0.00000 -0.00633 Y5 0.00000 -0.00121 0.00312 0.00000 -0.00119 Z5 0.00498 0.00000 0.00000 -0.01271 0.00000 X6 0.00000 0.00115 0.00081 0.00000 -0.00018 Y6 0.00000 -0.00029 -0.00017 0.00000 0.00208 Z6 0.00360 0.00000 0.00000 -0.00053 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.30125 Z4 0.00003 0.02351 X5 -0.00189 0.00000 0.64099 Y5 0.00488 0.00000 0.00857 0.29287 Z5 0.00000 0.01312 0.00000 0.00002 0.02167 X6 -0.00004 0.00000 -0.47868 -0.06791 0.00000 Y6 0.00009 0.00000 -0.13265 -0.06441 0.00000 Z6 0.00000 0.00242 -0.00001 0.00000 -0.00365 X6 Y6 Z6 X6 0.49534 Y6 0.06749 0.07896 Z6 0.00000 0.00000 0.00658 Eigenvalues --- 0.01215 0.02855 0.05348 0.08781 0.12633 Eigenvalues --- 0.13702 0.20075 0.42045 0.55291 0.84776 Eigenvalues --- 1.04383 1.51674 Angle between quadratic step and forces= 30.86 degrees. Linear search not attempted -- first point. TrRot= 0.000025 0.000052 -0.000013 -0.000004 0.000001 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44130 0.00000 0.00000 0.00010 0.00012 -0.44118 Y1 -0.91642 -0.00019 0.00000 -0.00027 -0.00021 -0.91663 Z1 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00006 X2 1.96516 0.00011 0.00000 0.00017 0.00019 1.96534 Y2 -0.88501 0.00004 0.00000 -0.00002 0.00002 -0.88499 Z2 -0.00009 -0.00001 0.00000 -0.00003 -0.00005 -0.00014 X3 3.06904 -0.00003 0.00000 -0.00012 -0.00008 3.06896 Y3 0.85632 -0.00002 0.00000 0.00003 0.00006 0.85637 Z3 -0.00007 0.00000 0.00000 0.00002 0.00001 -0.00007 X4 2.91062 -0.00002 0.00000 -0.00010 -0.00009 2.91052 Y4 -2.70546 -0.00002 0.00000 -0.00019 -0.00016 -2.70562 Z4 -0.00033 0.00000 0.00000 0.00007 0.00005 -0.00028 X5 -1.43034 -0.00006 0.00000 -0.00014 -0.00011 -1.43045 Y5 1.54178 0.00021 0.00000 0.00042 0.00048 1.54226 Z5 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00012 X6 -3.23878 0.00000 0.00000 -0.00006 -0.00002 -3.23880 Y6 1.23989 -0.00002 0.00000 -0.00025 -0.00018 1.23972 Z6 0.00012 0.00000 0.00000 0.00005 0.00004 0.00015 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-8.952283D-08 Optimization completed. -- Stationary point found. 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:42:03 2010.