Entering Gaussian System, Link 0=g03 Input=a0009.gjf Output=a0009.log Initial command: l1.exe .\gxx.inp a0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3860. 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 12-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; ------------- Ethyl nitrate ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.4561 0.00663 -0.32963 N -0.39705 -0.00698 1.08093 C 0.84317 0.00249 -0.97362 H 1.40636 0.88285 -0.65026 C 0.56036 0.01887 -2.46582 H 1.39234 -0.89263 -0.66711 H 1.51005 0.01631 -3.01128 H -0.01384 -0.86232 -2.76662 H 0.00053 0.91474 -2.74987 O -1.48931 -0.00336 1.59589 O 0.70324 -0.02056 1.59815 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 8 0 -0.456097 0.006634 -0.329633 2 7 0 -0.397047 -0.006976 1.080931 3 6 0 0.843174 0.002489 -0.973616 4 1 0 1.406360 0.882850 -0.650261 5 6 0 0.560355 0.018867 -2.465816 6 1 0 1.392343 -0.892628 -0.667107 7 1 0 1.510055 0.016315 -3.011279 8 1 0 -0.013842 -0.862323 -2.766623 9 1 0 0.000529 0.914738 -2.749868 10 8 0 -1.489308 -0.003361 1.595885 11 8 0 0.703243 -0.020556 1.598149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.411865 0.000000 3 C 1.450116 2.399875 0.000000 4 H 2.083099 2.653506 1.093970 0.000000 5 C 2.365715 3.673787 1.518854 2.181383 0.000000 6 H 2.083096 2.653664 1.093969 1.775613 2.181371 7 H 3.325218 4.514838 2.144060 2.517150 1.095201 8 H 2.624804 3.960068 2.167314 3.088946 1.093930 9 H 2.625014 3.960133 2.167330 2.527000 1.093927 10 O 2.185234 1.207570 3.470280 3.770336 4.549619 11 O 2.249700 1.215869 2.575672 2.523066 4.066668 6 7 8 9 10 6 H 0.000000 7 H 2.516977 0.000000 8 H 2.527101 1.775985 0.000000 9 H 3.088950 1.775998 1.777198 0.000000 10 O 3.770390 5.497502 4.684687 4.684880 0.000000 11 O 2.523243 4.679651 4.502667 4.502648 2.192620 11 11 O 0.000000 Stoichiometry C2H5NO3 Framework group C1[X(C2H5NO3)] Deg. of freedom 27 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 8 0 -0.163223 -0.538595 -0.000048 2 7 0 1.151328 -0.023503 0.000085 3 6 0 -1.195073 0.480288 -0.000060 4 1 0 -1.078279 1.108792 0.887697 5 6 0 -2.513979 -0.272974 0.000050 6 1 0 -1.078375 1.108669 -0.887916 7 1 0 -3.338881 0.447443 -0.000185 8 1 0 -2.605863 -0.904541 -0.888412 9 1 0 -2.605979 -0.904131 0.888787 10 8 0 1.993790 -0.888652 -0.000024 11 8 0 1.282233 1.185298 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9268271 2.1872078 1.8336673 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.308447589802 -1.017796257442 -0.000090792130 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 O1 Shell 2 SP 3 bf 2 - 5 -0.308447589802 -1.017796257442 -0.000090792130 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 O1 Shell 3 SP 1 bf 6 - 9 -0.308447589802 -1.017796257442 -0.000090792130 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.308447589802 -1.017796257442 -0.000090792130 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 2.175693788921 -0.044414669015 0.000160904520 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 N2 Shell 6 SP 3 bf 17 - 20 2.175693788921 -0.044414669015 0.000160904520 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 N2 Shell 7 SP 1 bf 21 - 24 2.175693788921 -0.044414669015 0.000160904520 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 2.175693788921 -0.044414669015 0.000160904520 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258360665455 0.907612859806 -0.000113570034 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 C3 Shell 10 SP 3 bf 32 - 35 -2.258360665455 0.907612859806 -0.000113570034 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 C3 Shell 11 SP 1 bf 36 - 39 -2.258360665455 0.907612859806 -0.000113570034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258360665455 0.907612859806 -0.000113570034 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.037651607595 2.095312858057 1.677504834064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.037651607595 2.095312858057 1.677504834064 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.750731658285 -0.515846871921 0.000093876322 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 C5 Shell 16 SP 3 bf 49 - 52 -4.750731658285 -0.515846871921 0.000093876322 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 C5 Shell 17 SP 1 bf 53 - 56 -4.750731658285 -0.515846871921 0.000093876322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.750731658285 -0.515846871921 0.000093876322 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.037833731821 2.095081556961 -1.677917582611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.037833731821 2.095081556961 -1.677917582611 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.309571270801 0.845544592824 -0.000350286829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.309571270801 0.845544592824 -0.000350286829 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.924367692356 -1.709335476230 -1.678854492451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.924367692356 -1.709335476230 -1.678854492451 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.924587196722 -1.708559469511 1.679563272873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.924587196722 -1.708559469511 1.679563272873 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 27 S 6 bf 71 - 71 3.767716263697 -1.679309489187 -0.000044991299 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 O10 Shell 28 SP 3 bf 72 - 75 3.767716263697 -1.679309489187 -0.000044991299 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 O10 Shell 29 SP 1 bf 76 - 79 3.767716263697 -1.679309489187 -0.000044991299 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 30 D 1 bf 80 - 85 3.767716263697 -1.679309489187 -0.000044991299 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 31 S 6 bf 86 - 86 2.423069941016 2.239888583341 0.000016544127 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 O11 Shell 32 SP 3 bf 87 - 90 2.423069941016 2.239888583341 0.000016544127 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 O11 Shell 33 SP 1 bf 91 - 94 2.423069941016 2.239888583341 0.000016544127 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 34 D 1 bf 95 - 100 2.423069941016 2.239888583341 0.000016544127 0.8000000000D+00 0.1000000000D+01 There are 100 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 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) (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) (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. 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) = -359.508724551 A.U. after 15 cycles Convg = 0.7577D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 193 with in-core refinement. Isotropic polarizability for W= 0.000000 41.28 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) (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) (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 -- -19.23572 -19.20884 -19.20490 -14.63170 -10.26503 Alpha occ. eigenvalues -- -10.20405 -1.27871 -1.09534 -1.07397 -0.79976 Alpha occ. eigenvalues -- -0.68701 -0.62031 -0.58170 -0.57540 -0.53717 Alpha occ. eigenvalues -- -0.49039 -0.44635 -0.42460 -0.39500 -0.39065 Alpha occ. eigenvalues -- -0.34136 -0.33899 -0.32435 -0.31189 Alpha virt. eigenvalues -- -0.06232 0.05071 0.09441 0.12836 0.13299 Alpha virt. eigenvalues -- 0.14356 0.15574 0.17698 0.21893 0.26237 Alpha virt. eigenvalues -- 0.37907 0.50210 0.51331 0.52280 0.56061 Alpha virt. eigenvalues -- 0.59674 0.61215 0.65122 0.69570 0.69847 Alpha virt. eigenvalues -- 0.74377 0.81752 0.82014 0.83842 0.86072 Alpha virt. eigenvalues -- 0.88190 0.90247 0.91734 0.92909 0.96800 Alpha virt. eigenvalues -- 0.97065 0.98902 1.02252 1.05813 1.12743 Alpha virt. eigenvalues -- 1.19006 1.32163 1.33959 1.35753 1.44848 Alpha virt. eigenvalues -- 1.45455 1.50499 1.66540 1.67070 1.75765 Alpha virt. eigenvalues -- 1.77569 1.78028 1.80297 1.83435 1.87436 Alpha virt. eigenvalues -- 1.93192 1.97484 2.00056 2.05301 2.09568 Alpha virt. eigenvalues -- 2.12900 2.16396 2.20405 2.29640 2.31313 Alpha virt. eigenvalues -- 2.31969 2.50461 2.58217 2.68728 2.70411 Alpha virt. eigenvalues -- 2.74182 2.83482 2.85081 3.01988 3.07141 Alpha virt. eigenvalues -- 3.57860 3.82034 3.82657 3.99966 4.15771 Alpha virt. eigenvalues -- 4.39092 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.23572 -19.20884 -19.20490 -14.63170 -10.26503 1 1 O 1S 0.99277 0.00016 0.00018 -0.00004 -0.00012 2 2S 0.02594 -0.00006 0.00001 -0.00003 -0.00021 3 2PX 0.00032 0.00002 -0.00002 0.00019 0.00003 4 2PY 0.00093 -0.00007 -0.00003 0.00006 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01182 0.00030 0.00009 0.00054 0.00256 7 3PX -0.00017 -0.00050 -0.00021 0.00031 -0.00016 8 3PY 0.00028 0.00048 -0.00004 0.00028 -0.00025 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00812 -0.00013 -0.00014 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0.00143 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 86 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 88 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00037 0.00004 -0.00015 0.00000 0.00000 92 3PX -0.00019 -0.00002 0.00002 0.00000 0.00000 93 3PY -0.00010 0.00001 -0.00008 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00011 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00005 0.00000 0.00002 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 11 O 1S 2.08058 87 2S -0.04366 0.52126 88 2PX 0.00000 0.00000 0.83630 89 2PY 0.00000 0.00000 0.00000 0.50206 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.65009 91 3S -0.04545 0.49470 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.27352 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.12626 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.21800 95 4XX -0.00036 -0.00628 0.00000 0.00000 0.00000 96 4YY -0.00036 -0.00438 0.00000 0.00000 0.00000 97 4ZZ -0.00041 -0.00466 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.89740 92 3PX 0.00000 0.35787 93 3PY 0.00000 0.00000 0.13344 94 3PZ 0.00000 0.00000 0.00000 0.29430 95 4XX -0.00845 0.00000 0.00000 0.00000 0.00060 96 4YY -0.01962 0.00000 0.00000 0.00000 -0.00014 97 4ZZ -0.00512 0.00000 0.00000 0.00000 0.00012 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YY 0.00473 97 4ZZ -0.00014 0.00038 98 4XY 0.00000 0.00000 0.00214 99 4XZ 0.00000 0.00000 0.00000 0.00010 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 Gross orbital populations: 1 1 1 O 1S 1.99267 2 2S 0.92486 3 2PX 0.73892 4 2PY 0.98257 5 2PZ 1.12632 6 3S 1.02024 7 3PX 0.34207 8 3PY 0.54615 9 3PZ 0.68012 10 4XX 0.02233 11 4YY -0.00539 12 4ZZ -0.01674 13 4XY 0.01303 14 4XZ 0.00442 15 4YZ 0.00368 16 2 N 1S 1.99194 17 2S 0.84543 18 2PX 0.76666 19 2PY 0.82542 20 2PZ 0.76201 21 3S 0.35486 22 3PX 0.13191 23 3PY 0.02598 24 3PZ 0.38243 25 4XX 0.02915 26 4YY 0.04038 27 4ZZ -0.02182 28 4XY 0.05877 29 4XZ 0.01969 30 4YZ 0.03754 31 3 C 1S 1.99199 32 2S 0.69818 33 2PX 0.61990 34 2PY 0.65946 35 2PZ 0.76683 36 3S 0.53933 37 3PX 0.17318 38 3PY 0.20793 39 3PZ 0.33153 40 4XX -0.00274 41 4YY -0.00055 42 4ZZ 0.00735 43 4XY 0.01819 44 4XZ 0.00618 45 4YZ 0.01780 46 4 H 1S 0.53204 47 2S 0.29613 48 5 C 1S 1.99185 49 2S 0.67760 50 2PX 0.69152 51 2PY 0.71650 52 2PZ 0.73098 53 3S 0.64112 54 3PX 0.28262 55 3PY 0.33367 56 3PZ 0.37445 57 4XX -0.00112 58 4YY -0.00037 59 4ZZ 0.00607 60 4XY 0.00982 61 4XZ 0.00203 62 4YZ 0.01110 63 6 H 1S 0.53205 64 2S 0.29614 65 7 H 1S 0.52315 66 2S 0.31243 67 8 H 1S 0.52370 68 2S 0.30213 69 9 H 1S 0.52370 70 2S 0.30213 71 10 O 1S 1.99284 72 2S 0.92759 73 2PX 0.96482 74 2PY 0.97206 75 2PZ 0.90083 76 3S 1.06727 77 3PX 0.48398 78 3PY 0.48846 79 3PZ 0.54553 80 4XX -0.00242 81 4YY -0.00204 82 4ZZ -0.01007 83 4XY 0.01450 84 4XZ 0.00650 85 4YZ 0.00665 86 11 O 1S 1.99279 87 2S 0.92453 88 2PX 1.14240 89 2PY 0.78539 90 2PZ 0.91077 91 3S 1.07099 92 3PX 0.64630 93 3PY 0.32560 94 3PZ 0.56265 95 4XX -0.01412 96 4YY 0.01449 97 4ZZ -0.01135 98 4XY 0.00875 99 4XZ 0.00038 100 4YZ 0.01237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.347614 0.154170 0.162880 -0.032327 -0.038057 -0.032331 2 N 0.154170 5.449312 -0.019847 -0.005412 0.003379 -0.005409 3 C 0.162880 -0.019847 4.866384 0.373538 0.358304 0.373543 4 H -0.032327 -0.005412 0.373538 0.568108 -0.034313 -0.045763 5 C -0.038057 0.003379 0.358304 -0.034313 5.091912 -0.034320 6 H -0.032331 -0.005409 0.373543 -0.045763 -0.034320 0.568119 7 H 0.002657 -0.000065 -0.029731 -0.000777 0.369563 -0.000778 8 H 0.000765 -0.000089 -0.029450 0.004765 0.375295 -0.005597 9 H 0.000767 -0.000089 -0.029449 -0.005599 0.375297 0.004765 10 O -0.096593 0.365955 0.004789 0.000020 -0.000170 0.000020 11 O -0.094287 0.308435 0.003604 0.005940 0.000950 0.005938 7 8 9 10 11 1 O 0.002657 0.000765 0.000767 -0.096593 -0.094287 2 N -0.000065 -0.000089 -0.000089 0.365955 0.308435 3 C -0.029731 -0.029450 -0.029449 0.004789 0.003604 4 H -0.000777 0.004765 -0.005599 0.000020 0.005940 5 C 0.369563 0.375295 0.375297 -0.000170 0.000950 6 H -0.000778 -0.005597 0.004765 0.000020 0.005938 7 H 0.546554 -0.025937 -0.025936 0.000002 0.000025 8 H -0.025937 0.535303 -0.029214 -0.000006 -0.000010 9 H -0.025936 -0.029214 0.535305 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.172227 -0.089761 11 O 0.000025 -0.000010 -0.000010 -0.089761 8.231105 Mulliken atomic charges: 1 1 O -0.375258 2 N 0.749660 3 C -0.034565 4 H 0.171820 5 C -0.467838 6 H 0.171814 7 H 0.164424 8 H 0.174175 9 H 0.174171 10 O -0.356475 11 O -0.371929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.375258 2 N 0.749660 3 C 0.309069 4 H 0.000000 5 C 0.044932 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356475 11 O -0.371929 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.690484 2 N 1.462217 3 C 0.494170 4 H -0.038361 5 C 0.045409 6 H -0.038389 7 H -0.006537 8 H 0.004448 9 H 0.004435 10 O -0.646666 11 O -0.590241 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.690484 2 N 1.462217 3 C 0.417419 4 H 0.000000 5 C 0.047755 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.646666 11 O -0.590241 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.4922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3410 Y= 0.7447 Z= 0.0001 Tot= 3.4230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0953 YY= -37.3214 ZZ= -32.8771 XY= -0.5088 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0026 YY= -2.2234 ZZ= 2.2208 XY= -0.5088 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6531 YYY= -0.9821 ZZZ= 0.0003 XYY= -1.2871 XXY= 1.8173 XXZ= -0.0003 XZZ= 4.5343 YZZ= -0.1277 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.6293 YYYY= -137.9095 ZZZZ= -39.8397 XXXY= -0.4351 XXXZ= 0.0016 YYYX= -2.7642 YYYZ= 0.0008 ZZZX= -0.0009 ZZZY= -0.0004 XXYY= -126.0185 XXZZ= -104.1404 YYZZ= -27.6617 XXYZ= -0.0007 YYXZ= 0.0006 ZZXY= 0.6393 N-N= 2.502313192304D+02 E-N=-1.342641613815D+03 KE= 3.563884115280D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.23572 29.02877 2 (A)--O -19.20884 29.03052 3 (A)--O -19.20490 29.03132 4 (A)--O -14.63170 21.96818 5 (A)--O -10.26503 15.88622 6 (A)--O -10.20405 15.88167 7 (A)--O -1.27871 2.50132 8 (A)--O -1.09534 2.81693 9 (A)--O -1.07397 2.69950 10 (A)--O -0.79976 1.64758 11 (A)--O -0.68701 2.06338 12 (A)--O -0.62031 1.91023 13 (A)--O -0.58170 2.44077 14 (A)--O -0.57540 1.76757 15 (A)--O -0.53717 2.60239 16 (A)--O -0.49039 1.14972 17 (A)--O -0.44635 1.90325 18 (A)--O -0.42460 1.31293 19 (A)--O -0.39500 1.29223 20 (A)--O -0.39065 1.57813 21 (A)--O -0.34136 2.45908 22 (A)--O -0.33899 2.32402 23 (A)--O -0.32435 2.25537 24 (A)--O -0.31189 2.64314 25 (A)--V -0.06232 2.95273 26 (A)--V 0.05071 3.06461 27 (A)--V 0.09441 1.43602 28 (A)--V 0.12836 1.70676 29 (A)--V 0.13299 0.94249 30 (A)--V 0.14356 1.71848 31 (A)--V 0.15574 1.08070 32 (A)--V 0.17698 0.99352 33 (A)--V 0.21893 1.71694 34 (A)--V 0.26237 3.61210 35 (A)--V 0.37907 3.23173 36 (A)--V 0.50210 2.10822 37 (A)--V 0.51331 2.45017 38 (A)--V 0.52280 1.64013 39 (A)--V 0.56061 2.01703 40 (A)--V 0.59674 2.43413 41 (A)--V 0.61215 2.43561 42 (A)--V 0.65122 2.65696 43 (A)--V 0.69570 2.58293 44 (A)--V 0.69847 2.41283 45 (A)--V 0.74377 2.34577 46 (A)--V 0.81752 2.64315 47 (A)--V 0.82014 2.60714 48 (A)--V 0.83842 3.01075 49 (A)--V 0.86072 2.55529 50 (A)--V 0.88190 2.60576 51 (A)--V 0.90247 2.58501 52 (A)--V 0.91734 2.64472 53 (A)--V 0.92909 3.34569 54 (A)--V 0.96800 2.52822 55 (A)--V 0.97065 3.28157 56 (A)--V 0.98902 2.63078 57 (A)--V 1.02252 2.73809 58 (A)--V 1.05813 3.04942 59 (A)--V 1.12743 2.67649 60 (A)--V 1.19006 2.87806 61 (A)--V 1.32163 2.52579 62 (A)--V 1.33959 2.53190 63 (A)--V 1.35753 2.63527 64 (A)--V 1.44848 2.92728 65 (A)--V 1.45455 2.69354 66 (A)--V 1.50499 2.89890 67 (A)--V 1.66540 3.10929 68 (A)--V 1.67070 3.08315 69 (A)--V 1.75765 2.98724 70 (A)--V 1.77569 2.86820 71 (A)--V 1.78028 2.84860 72 (A)--V 1.80297 3.00437 73 (A)--V 1.83435 3.16655 74 (A)--V 1.87436 3.10138 75 (A)--V 1.93192 3.57483 76 (A)--V 1.97484 3.63547 77 (A)--V 2.00056 3.60114 78 (A)--V 2.05301 3.68543 79 (A)--V 2.09568 3.39341 80 (A)--V 2.12900 3.44068 81 (A)--V 2.16396 3.65663 82 (A)--V 2.20405 3.76742 83 (A)--V 2.29640 3.65230 84 (A)--V 2.31313 3.66679 85 (A)--V 2.31969 3.80017 86 (A)--V 2.50461 3.82388 87 (A)--V 2.58217 4.30571 88 (A)--V 2.68728 4.61449 89 (A)--V 2.70411 4.03071 90 (A)--V 2.74182 4.79921 91 (A)--V 2.83482 4.98447 92 (A)--V 2.85081 5.34835 93 (A)--V 3.01988 5.15576 94 (A)--V 3.07141 4.92436 95 (A)--V 3.57860 9.32204 96 (A)--V 3.82034 10.03876 97 (A)--V 3.82657 10.10965 98 (A)--V 3.99966 10.68563 99 (A)--V 4.15771 10.25954 100 (A)--V 4.39092 10.32471 Total kinetic energy from orbitals= 3.563884115280D+02 Exact polarizability: 53.958 -2.762 41.643 0.000 0.000 28.244 Approx polarizability: 71.518 -7.982 78.352 0.000 0.001 39.106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020704 0.000013608 -0.000053570 2 7 0.000007943 -0.000048976 0.000189605 3 6 -0.000013483 0.000002211 -0.000000478 4 1 -0.000006022 -0.000039072 -0.000012209 5 6 0.000113867 -0.000004151 0.000041701 6 1 -0.000005738 0.000037690 -0.000009148 7 1 -0.000055630 0.000002043 -0.000000092 8 1 -0.000025915 -0.000006704 -0.000007469 9 1 -0.000027024 0.000008159 -0.000007148 10 8 0.000113381 0.000017374 -0.000109997 11 8 -0.000080674 0.000017818 -0.000031195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189605 RMS 0.000054447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000021( 1) 0.000014( 12) -0.000054( 23) 2 N 0.000008( 2) -0.000049( 13) 0.000190( 24) 3 C -0.000013( 3) 0.000002( 14) 0.000000( 25) 4 H -0.000006( 4) -0.000039( 15) -0.000012( 26) 5 C 0.000114( 5) -0.000004( 16) 0.000042( 27) 6 H -0.000006( 6) 0.000038( 17) -0.000009( 28) 7 H -0.000056( 7) 0.000002( 18) 0.000000( 29) 8 H -0.000026( 8) -0.000007( 19) -0.000007( 30) 9 H -0.000027( 9) 0.000008( 20) -0.000007( 31) 10 O 0.000113( 10) 0.000017( 21) -0.000110( 32) 11 O -0.000081( 11) 0.000018( 22) -0.000031( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000189605 RMS 0.000054447 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.511304862 A.U. after 10 cycles Convg = 0.6074D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23609 -19.21123 -19.20740 -14.63386 -10.26167 Alpha occ. eigenvalues -- -10.19691 -1.28095 -1.09784 -1.07434 -0.79625 Alpha occ. eigenvalues -- -0.68418 -0.61806 -0.58345 -0.57731 -0.53999 Alpha occ. eigenvalues -- -0.48699 -0.44413 -0.41878 -0.38962 -0.38660 Alpha occ. eigenvalues -- -0.34297 -0.34079 -0.32457 -0.31453 Alpha virt. eigenvalues -- -0.06478 0.05141 0.09973 0.13158 0.13822 Alpha virt. eigenvalues -- 0.14912 0.16363 0.18275 0.22414 0.26008 Alpha virt. eigenvalues -- 0.37751 0.50580 0.51633 0.52893 0.56608 Alpha virt. eigenvalues -- 0.59670 0.61264 0.65133 0.69396 0.70025 Alpha virt. eigenvalues -- 0.74586 0.81415 0.82280 0.83598 0.86867 Alpha virt. eigenvalues -- 0.88809 0.90426 0.92157 0.92730 0.96653 Alpha virt. eigenvalues -- 0.96797 0.99181 1.02137 1.05771 1.12913 Alpha virt. eigenvalues -- 1.19032 1.32128 1.34152 1.35613 1.44885 Alpha virt. eigenvalues -- 1.45563 1.50438 1.66542 1.67225 1.75655 Alpha virt. eigenvalues -- 1.77338 1.77712 1.80333 1.83475 1.87927 Alpha virt. eigenvalues -- 1.93386 1.97364 2.00147 2.05226 2.09609 Alpha virt. eigenvalues -- 2.13108 2.16624 2.20474 2.29797 2.31831 Alpha virt. eigenvalues -- 2.32373 2.50342 2.58637 2.68775 2.70157 Alpha virt. eigenvalues -- 2.74142 2.83224 2.84722 3.01847 3.06976 Alpha virt. eigenvalues -- 3.57629 3.81795 3.82401 3.99899 4.16330 Alpha virt. eigenvalues -- 4.39543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.343345 0.157272 0.161196 -0.032250 -0.037903 -0.032255 2 N 0.157272 5.447173 -0.020263 -0.005542 0.003382 -0.005540 3 C 0.161196 -0.020263 4.872207 0.373461 0.359297 0.373466 4 H -0.032250 -0.005542 0.373461 0.567625 -0.033968 -0.045760 5 C -0.037903 0.003382 0.359297 -0.033968 5.088133 -0.033975 6 H -0.032255 -0.005540 0.373466 -0.045760 -0.033975 0.567635 7 H 0.002607 -0.000066 -0.029388 -0.000815 0.371055 -0.000816 8 H 0.000650 -0.000089 -0.029848 0.004736 0.375809 -0.005562 9 H 0.000651 -0.000089 -0.029847 -0.005565 0.375812 0.004736 10 O -0.097024 0.365981 0.004724 0.000019 -0.000172 0.000019 11 O -0.093988 0.309092 0.003048 0.005871 0.000912 0.005868 7 8 9 10 11 1 O 0.002607 0.000650 0.000651 -0.097024 -0.093988 2 N -0.000066 -0.000089 -0.000089 0.365981 0.309092 3 C -0.029388 -0.029848 -0.029847 0.004724 0.003048 4 H -0.000815 0.004736 -0.005565 0.000019 0.005871 5 C 0.371055 0.375809 0.375812 -0.000172 0.000912 6 H -0.000816 -0.005562 0.004736 0.000019 0.005868 7 H 0.535143 -0.025181 -0.025180 0.000002 0.000024 8 H -0.025181 0.532473 -0.028949 -0.000006 -0.000010 9 H -0.025180 -0.028949 0.532473 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.180633 -0.089739 11 O 0.000024 -0.000010 -0.000010 -0.089739 8.233391 Mulliken atomic charges: 1 1 O -0.372301 2 N 0.748688 3 C -0.038053 4 H 0.172189 5 C -0.468383 6 H 0.172183 7 H 0.172615 8 H 0.175977 9 H 0.175974 10 O -0.364431 11 O -0.374460 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.372301 2 N 0.748688 3 C 0.306319 4 H 0.000000 5 C 0.056185 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.364431 11 O -0.374460 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.682395 2 N 1.458244 3 C 0.495757 4 H -0.038314 5 C 0.041521 6 H -0.038341 7 H 0.001727 8 H 0.006948 9 H 0.006935 10 O -0.659123 11 O -0.592959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.682395 2 N 1.458244 3 C 0.419103 4 H 0.000000 5 C 0.057131 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.659123 11 O -0.592959 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.3181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6002 Y= 0.7578 Z= 0.0001 Tot= 3.6791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8589 YY= -37.3395 ZZ= -32.8613 XY= -0.4691 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1610 YY= -2.3196 ZZ= 2.1586 XY= -0.4691 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0816 YYY= -0.9688 ZZZ= 0.0003 XYY= -1.5952 XXY= 1.9699 XXZ= -0.0003 XZZ= 4.3984 YZZ= -0.1340 YYZ= -0.0005 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -599.6200 YYYY= -137.9681 ZZZZ= -39.7887 XXXY= -0.2049 XXXZ= 0.0017 YYYX= -2.7064 YYYZ= 0.0008 ZZZX= -0.0009 ZZZY= -0.0004 XXYY= -125.8825 XXZZ= -103.9328 YYZZ= -27.6426 XXYZ= -0.0008 YYXZ= 0.0006 ZZXY= 0.6919 N-N= 2.502313192304D+02 E-N=-1.342677344311D+03 KE= 3.563903652369D+02 Exact polarizability: 53.981 -2.701 41.583 0.000 0.000 28.211 Approx polarizability: 71.654 -7.747 78.104 0.000 0.001 39.060 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002593474 0.000190876 0.000013186 2 7 -0.004191379 -0.000136698 -0.000047236 3 6 -0.001431748 0.000639806 0.000002120 4 1 0.000079139 -0.000106368 -0.000004153 5 6 0.000066544 -0.000000809 -0.000002811 6 1 0.000081533 -0.000105920 0.000002491 7 1 0.000152135 -0.000187613 0.000001631 8 1 -0.000110476 0.000070213 0.000018262 9 1 -0.000109851 0.000069131 -0.000017447 10 8 0.001755908 -0.000631057 0.000017092 11 8 0.001114720 0.000198439 0.000016865 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191379 RMS 0.000980220 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.506336941 A.U. after 10 cycles Convg = 0.6277D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23537 -19.20646 -19.20240 -14.62952 -10.26840 Alpha occ. eigenvalues -- -10.21120 -1.27647 -1.09284 -1.07360 -0.80343 Alpha occ. eigenvalues -- -0.68991 -0.62254 -0.57985 -0.57354 -0.53437 Alpha occ. eigenvalues -- -0.49387 -0.44884 -0.43056 -0.40038 -0.39439 Alpha occ. eigenvalues -- -0.33963 -0.33766 -0.32356 -0.30923 Alpha virt. eigenvalues -- -0.05985 0.04965 0.08898 0.12500 0.12752 Alpha virt. eigenvalues -- 0.13786 0.14846 0.17143 0.21357 0.26481 Alpha virt. eigenvalues -- 0.38057 0.49804 0.51053 0.51658 0.55503 Alpha virt. eigenvalues -- 0.59652 0.61142 0.65144 0.69695 0.69759 Alpha virt. eigenvalues -- 0.74152 0.81733 0.82080 0.84086 0.85286 Alpha virt. eigenvalues -- 0.87561 0.90059 0.91283 0.93104 0.96877 Alpha virt. eigenvalues -- 0.97336 0.98732 1.02377 1.05860 1.12574 Alpha virt. eigenvalues -- 1.18986 1.32187 1.33755 1.35891 1.44795 Alpha virt. eigenvalues -- 1.45359 1.50581 1.66533 1.66911 1.75872 Alpha virt. eigenvalues -- 1.77800 1.78340 1.80252 1.83409 1.86948 Alpha virt. eigenvalues -- 1.92979 1.97606 1.99975 2.05385 2.09489 Alpha virt. eigenvalues -- 2.12720 2.16132 2.20366 2.29481 2.30800 Alpha virt. eigenvalues -- 2.31576 2.50585 2.57796 2.68676 2.70666 Alpha virt. eigenvalues -- 2.74224 2.83741 2.85442 3.02129 3.07309 Alpha virt. eigenvalues -- 3.58091 3.82260 3.82924 4.00035 4.15209 Alpha virt. eigenvalues -- 4.38644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.352013 0.150925 0.164461 -0.032404 -0.038215 -0.032408 2 N 0.150925 5.451772 -0.019422 -0.005280 0.003376 -0.005278 3 C 0.164461 -0.019422 4.861099 0.373585 0.356955 0.373590 4 H -0.032404 -0.005280 0.373585 0.568612 -0.034659 -0.045779 5 C -0.038215 0.003376 0.356955 -0.034659 5.096297 -0.034667 6 H -0.032408 -0.005278 0.373590 -0.045779 -0.034667 0.568624 7 H 0.002706 -0.000064 -0.030067 -0.000737 0.367873 -0.000738 8 H 0.000884 -0.000089 -0.029045 0.004796 0.374754 -0.005635 9 H 0.000886 -0.000089 -0.029044 -0.005637 0.374756 0.004796 10 O -0.096144 0.365819 0.004852 0.000021 -0.000169 0.000020 11 O -0.094582 0.307736 0.004167 0.006014 0.000988 0.006011 7 8 9 10 11 1 O 0.002706 0.000884 0.000886 -0.096144 -0.094582 2 N -0.000064 -0.000089 -0.000089 0.365819 0.307736 3 C -0.030067 -0.029045 -0.029044 0.004852 0.004167 4 H -0.000737 0.004796 -0.005637 0.000021 0.006014 5 C 0.367873 0.374754 0.374756 -0.000169 0.000988 6 H -0.000738 -0.005635 0.004796 0.000020 0.006011 7 H 0.558227 -0.026705 -0.026704 0.000002 0.000026 8 H -0.026705 0.538158 -0.029489 -0.000007 -0.000010 9 H -0.026704 -0.029489 0.538161 -0.000007 -0.000010 10 O 0.000002 -0.000007 -0.000007 8.163917 -0.089785 11 O 0.000026 -0.000010 -0.000010 -0.089785 8.228853 Mulliken atomic charges: 1 1 O -0.378124 2 N 0.750594 3 C -0.031132 4 H 0.171470 5 C -0.467290 6 H 0.171464 7 H 0.156179 8 H 0.172386 9 H 0.172380 10 O -0.348520 11 O -0.369408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.378124 2 N 0.750594 3 C 0.311802 4 H 0.000000 5 C 0.033656 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.348520 11 O -0.369408 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.698301 2 N 1.466006 3 C 0.492514 4 H -0.038388 5 C 0.049183 6 H -0.038417 7 H -0.014818 8 H 0.002001 9 H 0.001987 10 O -0.634283 11 O -0.587484 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.698301 2 N 1.466006 3 C 0.415709 4 H 0.000000 5 C 0.038353 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.634283 11 O -0.587484 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.6680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0818 Y= 0.7312 Z= 0.0001 Tot= 3.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3337 YY= -37.3035 ZZ= -32.8931 XY= -0.5479 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1569 YY= -2.1268 ZZ= 2.2837 XY= -0.5479 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2172 YYY= -0.9960 ZZZ= 0.0003 XYY= -0.9785 XXY= 1.6632 XXZ= -0.0003 XZZ= 4.6701 YZZ= -0.1215 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -609.6818 YYYY= -137.8526 ZZZZ= -39.8912 XXXY= -0.6574 XXXZ= 0.0015 YYYX= -2.8209 YYYZ= 0.0008 ZZZX= -0.0009 ZZZY= -0.0004 XXYY= -126.1591 XXZZ= -104.3500 YYZZ= -27.6812 XXYZ= -0.0007 YYXZ= 0.0006 ZZXY= 0.5868 N-N= 2.502313192304D+02 E-N=-1.342605919672D+03 KE= 3.563865518694D+02 Exact polarizability: 53.960 -2.823 41.706 0.000 0.000 28.277 Approx polarizability: 71.423 -8.218 78.603 0.000 0.001 39.153 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002721229 -0.000273959 0.000012691 2 7 0.004572158 0.000282348 -0.000047001 3 6 0.001434005 -0.000659666 0.000002079 4 1 -0.000096649 0.000088817 -0.000069825 5 6 -0.000055239 0.000224015 -0.000002912 6 1 -0.000094415 0.000089287 0.000068136 7 1 -0.000144122 0.000095454 0.000001575 8 1 0.000109308 -0.000123791 -0.000036573 9 1 0.000109821 -0.000124909 0.000037562 10 8 -0.001997232 0.000759099 0.000017358 11 8 -0.001116408 -0.000356695 0.000016912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572158 RMS 0.001060048 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.508245278 A.U. after 10 cycles Convg = 0.6396D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23571 -19.20934 -19.20492 -14.63187 -10.26620 Alpha occ. eigenvalues -- -10.20336 -1.27890 -1.09554 -1.07405 -0.79995 Alpha occ. eigenvalues -- -0.68678 -0.62099 -0.58228 -0.57559 -0.53723 Alpha occ. eigenvalues -- -0.49093 -0.44606 -0.42462 -0.39430 -0.39068 Alpha occ. eigenvalues -- -0.34160 -0.33962 -0.32436 -0.31205 Alpha virt. eigenvalues -- -0.06251 0.05032 0.09404 0.12744 0.13247 Alpha virt. eigenvalues -- 0.14251 0.15563 0.17699 0.21904 0.26212 Alpha virt. eigenvalues -- 0.37875 0.50182 0.51204 0.52271 0.56160 Alpha virt. eigenvalues -- 0.59668 0.61194 0.65157 0.69547 0.69834 Alpha virt. eigenvalues -- 0.74337 0.81595 0.81824 0.83895 0.86081 Alpha virt. eigenvalues -- 0.88349 0.90056 0.91789 0.92829 0.96920 Alpha virt. eigenvalues -- 0.97133 0.98985 1.02179 1.05796 1.12756 Alpha virt. eigenvalues -- 1.18966 1.32155 1.33967 1.35750 1.44808 Alpha virt. eigenvalues -- 1.45446 1.50553 1.66510 1.67052 1.75744 Alpha virt. eigenvalues -- 1.77473 1.78072 1.80252 1.83423 1.87439 Alpha virt. eigenvalues -- 1.93201 1.97453 2.00021 2.05276 2.09547 Alpha virt. eigenvalues -- 2.12924 2.16390 2.20410 2.29561 2.31344 Alpha virt. eigenvalues -- 2.31977 2.50448 2.58193 2.68717 2.70389 Alpha virt. eigenvalues -- 2.74178 2.83347 2.85151 3.01953 3.07152 Alpha virt. eigenvalues -- 3.57863 3.81968 3.82690 3.99952 4.15781 Alpha virt. eigenvalues -- 4.39048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.341744 0.154809 0.163571 -0.032427 -0.038025 -0.032431 2 N 0.154809 5.449535 -0.019426 -0.005558 0.003327 -0.005555 3 C 0.163571 -0.019426 4.866325 0.372212 0.358458 0.372217 4 H -0.032427 -0.005558 0.372212 0.576086 -0.034358 -0.047095 5 C -0.038025 0.003327 0.358458 -0.034358 5.091057 -0.034366 6 H -0.032431 -0.005555 0.372217 -0.047095 -0.034366 0.576096 7 H 0.002702 -0.000067 -0.030303 -0.000784 0.368143 -0.000785 8 H 0.000743 -0.000087 -0.029325 0.004768 0.376352 -0.005606 9 H 0.000744 -0.000087 -0.029325 -0.005609 0.376354 0.004768 10 O -0.096401 0.366686 0.004794 0.000016 -0.000169 0.000015 11 O -0.094559 0.307046 0.003375 0.006080 0.000953 0.006078 7 8 9 10 11 1 O 0.002702 0.000743 0.000744 -0.096401 -0.094559 2 N -0.000067 -0.000087 -0.000087 0.366686 0.307046 3 C -0.030303 -0.029325 -0.029325 0.004794 0.003375 4 H -0.000784 0.004768 -0.005609 0.000016 0.006080 5 C 0.368143 0.376352 0.376354 -0.000169 0.000953 6 H -0.000785 -0.005606 0.004768 0.000015 0.006078 7 H 0.554509 -0.026039 -0.026038 0.000002 0.000025 8 H -0.026039 0.527862 -0.028185 -0.000006 -0.000010 9 H -0.026038 -0.028185 0.527868 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.164288 -0.089752 11 O 0.000025 -0.000010 -0.000010 -0.089752 8.240943 Mulliken atomic charges: 1 1 O -0.370471 2 N 0.749378 3 C -0.032572 4 H 0.166669 5 C -0.467725 6 H 0.166664 7 H 0.158635 8 H 0.179534 9 H 0.179526 10 O -0.349466 11 O -0.380171 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.370471 2 N 0.749378 3 C 0.300761 4 H 0.000000 5 C 0.049969 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.349466 11 O -0.380171 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.685971 2 N 1.461300 3 C 0.497804 4 H -0.043035 5 C 0.043718 6 H -0.043063 7 H -0.010897 8 H 0.009060 9 H 0.009044 10 O -0.637709 11 O -0.600251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.685971 2 N 1.461300 3 C 0.411706 4 H 0.000000 5 C 0.050926 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.637709 11 O -0.600251 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3276 Y= 0.5446 Z= 0.0001 Tot= 3.3719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0293 YY= -37.3642 ZZ= -32.8780 XY= -0.4660 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0612 YY= -2.2737 ZZ= 2.2125 XY= -0.4660 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4087 YYY= -1.4736 ZZZ= 0.0003 XYY= -1.3230 XXY= 1.0503 XXZ= -0.0003 XZZ= 4.4979 YZZ= -0.2763 YYZ= -0.0005 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.5517 YYYY= -138.1345 ZZZZ= -39.8424 XXXY= 0.4254 XXXZ= 0.0015 YYYX= -2.7269 YYYZ= 0.0008 ZZZX= -0.0009 ZZZY= -0.0004 XXYY= -125.8314 XXZZ= -103.9535 YYZZ= -27.6955 XXYZ= -0.0007 YYXZ= 0.0006 ZZXY= 0.7845 N-N= 2.502313192304D+02 E-N=-1.342632824944D+03 KE= 3.563878185930D+02 Exact polarizability: 54.022 -2.823 41.660 0.000 0.000 28.244 Approx polarizability: 71.677 -8.130 78.294 0.000 0.001 39.109 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000136999 0.000774204 0.000012969 2 7 0.000551877 -0.003144201 -0.000047182 3 6 0.000213209 -0.000721530 0.000002160 4 1 0.000047461 0.000011980 0.000100884 5 6 0.000037744 -0.000022616 -0.000002858 6 1 0.000049731 0.000012440 -0.000102578 7 1 -0.000103799 -0.000003743 0.000001537 8 1 0.000018664 -0.000043476 0.000152859 9 1 0.000019285 -0.000044694 -0.000151924 10 8 -0.000860637 0.001428230 0.000017353 11 8 0.000163464 0.001753406 0.000016780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144201 RMS 0.000725070 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.509352536 A.U. after 10 cycles Convg = 0.6245D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23574 -19.20837 -19.20489 -14.63153 -10.26388 Alpha occ. eigenvalues -- -10.20474 -1.27852 -1.09515 -1.07389 -0.79958 Alpha occ. eigenvalues -- -0.68725 -0.61964 -0.58117 -0.57522 -0.53708 Alpha occ. eigenvalues -- -0.48988 -0.44665 -0.42460 -0.39570 -0.39060 Alpha occ. eigenvalues -- -0.34116 -0.33837 -0.32434 -0.31171 Alpha virt. eigenvalues -- -0.06213 0.05107 0.09451 0.12933 0.13317 Alpha virt. eigenvalues -- 0.14461 0.15604 0.17729 0.21881 0.26260 Alpha virt. eigenvalues -- 0.37937 0.50237 0.51458 0.52287 0.55961 Alpha virt. eigenvalues -- 0.59678 0.61235 0.65087 0.69593 0.69859 Alpha virt. eigenvalues -- 0.74415 0.81876 0.82202 0.83822 0.86059 Alpha virt. eigenvalues -- 0.88032 0.90438 0.91681 0.92984 0.96682 Alpha virt. eigenvalues -- 0.97001 0.98819 1.02324 1.05832 1.12730 Alpha virt. eigenvalues -- 1.19047 1.32170 1.33952 1.35757 1.44886 Alpha virt. eigenvalues -- 1.45463 1.50446 1.66568 1.67089 1.75786 Alpha virt. eigenvalues -- 1.77644 1.78002 1.80340 1.83447 1.87432 Alpha virt. eigenvalues -- 1.93181 1.97515 2.00091 2.05325 2.09588 Alpha virt. eigenvalues -- 2.12875 2.16402 2.20400 2.29718 2.31282 Alpha virt. eigenvalues -- 2.31961 2.50475 2.58240 2.68738 2.70433 Alpha virt. eigenvalues -- 2.74184 2.83605 2.85021 3.02022 3.07130 Alpha virt. eigenvalues -- 3.57856 3.82090 3.82632 3.99981 4.15759 Alpha virt. eigenvalues -- 4.39136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.353539 0.153503 0.162133 -0.032223 -0.038086 -0.032227 2 N 0.153503 5.449276 -0.020259 -0.005269 0.003431 -0.005267 3 C 0.162133 -0.020259 4.866696 0.374789 0.358076 0.374794 4 H -0.032223 -0.005269 0.374789 0.560246 -0.034264 -0.044455 5 C -0.038086 0.003431 0.358076 -0.034264 5.093002 -0.034271 6 H -0.032227 -0.005267 0.374794 -0.044455 -0.034271 0.560258 7 H 0.002612 -0.000063 -0.029162 -0.000770 0.370901 -0.000772 8 H 0.000787 -0.000091 -0.029573 0.004762 0.374169 -0.005587 9 H 0.000789 -0.000091 -0.029572 -0.005590 0.374172 0.004762 10 O -0.096786 0.365159 0.004784 0.000024 -0.000172 0.000024 11 O -0.094010 0.309737 0.003825 0.005802 0.000947 0.005800 7 8 9 10 11 1 O 0.002612 0.000787 0.000789 -0.096786 -0.094010 2 N -0.000063 -0.000091 -0.000091 0.365159 0.309737 3 C -0.029162 -0.029573 -0.029572 0.004784 0.003825 4 H -0.000770 0.004762 -0.005590 0.000024 0.005802 5 C 0.370901 0.374169 0.374172 -0.000172 0.000947 6 H -0.000772 -0.005587 0.004762 0.000024 0.005800 7 H 0.538694 -0.025833 -0.025832 0.000002 0.000025 8 H -0.025833 0.542843 -0.030261 -0.000006 -0.000010 9 H -0.025832 -0.030261 0.542840 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.180220 -0.089766 11 O 0.000025 -0.000010 -0.000010 -0.089766 8.221329 Mulliken atomic charges: 1 1 O -0.380034 2 N 0.749933 3 C -0.036533 4 H 0.176948 5 C -0.467906 6 H 0.176941 7 H 0.170198 8 H 0.168800 9 H 0.168799 10 O -0.363476 11 O -0.363670 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.380034 2 N 0.749933 3 C 0.317355 4 H 0.000000 5 C 0.039892 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.363476 11 O -0.363670 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.694984 2 N 1.462989 3 C 0.490657 4 H -0.033724 5 C 0.047034 6 H -0.033752 7 H -0.002148 8 H -0.000151 9 H -0.000162 10 O -0.655592 11 O -0.580167 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.694984 2 N 1.462989 3 C 0.423181 4 H 0.000000 5 C 0.044572 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.655592 11 O -0.580167 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.5102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3541 Y= 0.9446 Z= 0.0001 Tot= 3.4846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1619 YY= -37.2793 ZZ= -32.8768 XY= -0.5514 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0559 YY= -2.1733 ZZ= 2.2292 XY= -0.5514 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8940 YYY= -0.4912 ZZZ= 0.0003 XYY= -1.2499 XXY= 2.5843 XXZ= -0.0004 XZZ= 4.5716 YZZ= 0.0208 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.7209 YYYY= -137.6887 ZZZZ= -39.8393 XXXY= -1.2948 XXXZ= 0.0018 YYYX= -2.8013 YYYZ= 0.0007 ZZZX= -0.0008 ZZZY= -0.0004 XXYY= -126.2098 XXZZ= -104.3300 YYZZ= -27.6295 XXYZ= -0.0008 YYXZ= 0.0006 ZZXY= 0.4938 N-N= 2.502313192304D+02 E-N=-1.342650168980D+03 KE= 3.563889633618D+02 Exact polarizability: 53.900 -2.700 41.628 0.000 0.000 28.245 Approx polarizability: 71.361 -7.834 78.409 0.000 0.001 39.105 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000043266 -0.000862436 0.000012912 2 7 -0.000199659 0.003284021 -0.000047064 3 6 -0.000206292 0.000688884 0.000002038 4 1 -0.000066656 -0.000018170 -0.000173906 5 6 -0.000028504 0.000268154 -0.000002865 6 1 -0.000064298 -0.000017714 0.000172252 7 1 0.000136556 -0.000089685 0.000001671 8 1 -0.000017077 -0.000022751 -0.000171574 9 1 -0.000016556 -0.000023724 0.000172439 10 8 0.000584400 -0.001311519 0.000017099 11 8 -0.000165182 -0.001895059 0.000016998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284021 RMS 0.000738547 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.508774872 A.U. after 9 cycles Convg = 0.4653D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23572 -19.20885 -19.20490 -14.63171 -10.26504 Alpha occ. eigenvalues -- -10.20405 -1.27871 -1.09534 -1.07397 -0.79977 Alpha occ. eigenvalues -- -0.68702 -0.62032 -0.58171 -0.57540 -0.53718 Alpha occ. eigenvalues -- -0.49040 -0.44636 -0.42461 -0.39501 -0.39065 Alpha occ. eigenvalues -- -0.34137 -0.33899 -0.32435 -0.31189 Alpha virt. eigenvalues -- -0.06232 0.05070 0.09427 0.12825 0.13312 Alpha virt. eigenvalues -- 0.14348 0.15571 0.17717 0.21893 0.26236 Alpha virt. eigenvalues -- 0.37906 0.50209 0.51329 0.52281 0.56061 Alpha virt. eigenvalues -- 0.59669 0.61218 0.65122 0.69570 0.69848 Alpha virt. eigenvalues -- 0.74377 0.81746 0.82017 0.83842 0.86068 Alpha virt. eigenvalues -- 0.88189 0.90248 0.91737 0.92912 0.96794 Alpha virt. eigenvalues -- 0.97071 0.98903 1.02251 1.05813 1.12743 Alpha virt. eigenvalues -- 1.19005 1.32163 1.33959 1.35753 1.44847 Alpha virt. eigenvalues -- 1.45455 1.50499 1.66539 1.67070 1.75765 Alpha virt. eigenvalues -- 1.77569 1.78027 1.80296 1.83435 1.87436 Alpha virt. eigenvalues -- 1.93191 1.97484 2.00056 2.05300 2.09568 Alpha virt. eigenvalues -- 2.12900 2.16396 2.20405 2.29639 2.31312 Alpha virt. eigenvalues -- 2.31969 2.50461 2.58216 2.68727 2.70411 Alpha virt. eigenvalues -- 2.74181 2.83481 2.85081 3.01988 3.07141 Alpha virt. eigenvalues -- 3.57859 3.82034 3.82657 3.99966 4.15770 Alpha virt. eigenvalues -- 4.39092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.347616 0.154160 0.162882 -0.032799 -0.038057 -0.031864 2 N 0.154160 5.449356 -0.019847 -0.005452 0.003379 -0.005369 3 C 0.162882 -0.019847 4.866471 0.371789 0.358316 0.375170 4 H -0.032799 -0.005452 0.371789 0.578082 -0.035070 -0.045760 5 C -0.038057 0.003379 0.358316 -0.035070 5.092005 -0.033573 6 H -0.031864 -0.005369 0.375170 -0.045760 -0.033573 0.558311 7 H 0.002657 -0.000065 -0.029732 -0.000700 0.369571 -0.000855 8 H 0.000761 -0.000088 -0.028902 0.004757 0.376601 -0.005481 9 H 0.000771 -0.000090 -0.030004 -0.005717 0.373860 0.004773 10 O -0.096591 0.365937 0.004788 0.000025 -0.000170 0.000015 11 O -0.094286 0.308422 0.003604 0.006035 0.000950 0.005843 7 8 9 10 11 1 O 0.002657 0.000761 0.000771 -0.096591 -0.094286 2 N -0.000065 -0.000088 -0.000090 0.365937 0.308422 3 C -0.029732 -0.028902 -0.030004 0.004788 0.003604 4 H -0.000700 0.004757 -0.005717 0.000025 0.006035 5 C 0.369571 0.376601 0.373860 -0.000170 0.000950 6 H -0.000855 -0.005481 0.004773 0.000015 0.005843 7 H 0.546542 -0.025172 -0.026708 0.000002 0.000025 8 H -0.025172 0.525205 -0.029211 -0.000006 -0.000010 9 H -0.026708 -0.029211 0.545582 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.172237 -0.089760 11 O 0.000025 -0.000010 -0.000010 -0.089760 8.231112 Mulliken atomic charges: 1 1 O -0.375252 2 N 0.749655 3 C -0.034538 4 H 0.164809 5 C -0.467812 6 H 0.178790 7 H 0.164435 8 H 0.181546 9 H 0.166761 10 O -0.356470 11 O -0.371925 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.375252 2 N 0.749655 3 C 0.309061 4 H 0.000000 5 C 0.044930 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356470 11 O -0.371925 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.690477 2 N 1.462164 3 C 0.494241 4 H -0.043892 5 C 0.045383 6 H -0.032902 7 H -0.006508 8 H 0.010337 9 H -0.001462 10 O -0.646658 11 O -0.590226 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.690477 2 N 1.462164 3 C 0.417446 4 H 0.000000 5 C 0.047751 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.646658 11 O -0.590226 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.4928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3409 Y= 0.7447 Z= -0.1355 Tot= 3.4256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0953 YY= -37.3217 ZZ= -32.8776 XY= -0.5090 XZ= 0.1436 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0029 YY= -2.2235 ZZ= 2.2206 XY= -0.5090 XZ= 0.1436 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6528 YYY= -0.9822 ZZZ= -0.2454 XYY= -1.2863 XXY= 1.8180 XXZ= -0.5342 XZZ= 4.5352 YZZ= -0.1277 YYZ= -0.1741 XYZ= -0.0494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.6289 YYYY= -137.9111 ZZZZ= -39.8419 XXXY= -0.4378 XXXZ= 1.0628 YYYX= -2.7646 YYYZ= -0.0422 ZZZX= 0.3644 ZZZY= -0.0175 XXYY= -126.0199 XXZZ= -104.1429 YYZZ= -27.6628 XXYZ= 0.2347 YYXZ= 0.1947 ZZXY= 0.6387 N-N= 2.502313192304D+02 E-N=-1.342641462220D+03 KE= 3.563883863122D+02 Exact polarizability: 53.960 -2.762 41.644 -0.033 -0.001 28.245 Approx polarizability: 71.518 -7.982 78.353 -0.027 0.006 39.107 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000045450 -0.000036379 0.000451514 2 7 0.000178419 0.000070117 -0.000740636 3 6 0.000004236 -0.000021896 -0.000661562 4 1 0.000069185 0.000096239 0.000083575 5 6 0.000002556 0.000128520 -0.000175540 6 1 -0.000084658 -0.000107164 0.000143971 7 1 0.000017457 -0.000053044 -0.000152504 8 1 -0.000018268 0.000115004 0.000079202 9 1 0.000020908 -0.000176051 0.000111727 10 8 -0.000141083 0.000070728 0.000436988 11 8 -0.000003301 -0.000086073 0.000423266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740636 RMS 0.000235553 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. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2313192304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 250.2313192304 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. SCF Done: E(RB+HF-LYP) = -359.508775091 A.U. after 9 cycles Convg = 0.5688D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 100 NOA= 24 NOB= 24 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23572 -19.20885 -19.20490 -14.63171 -10.26504 Alpha occ. eigenvalues -- -10.20405 -1.27871 -1.09534 -1.07397 -0.79977 Alpha occ. eigenvalues -- -0.68702 -0.62032 -0.58171 -0.57540 -0.53718 Alpha occ. eigenvalues -- -0.49040 -0.44636 -0.42461 -0.39501 -0.39065 Alpha occ. eigenvalues -- -0.34137 -0.33899 -0.32435 -0.31189 Alpha virt. eigenvalues -- -0.06232 0.05070 0.09427 0.12825 0.13312 Alpha virt. eigenvalues -- 0.14348 0.15571 0.17718 0.21893 0.26236 Alpha virt. eigenvalues -- 0.37906 0.50209 0.51329 0.52281 0.56061 Alpha virt. eigenvalues -- 0.59669 0.61218 0.65122 0.69570 0.69848 Alpha virt. eigenvalues -- 0.74377 0.81747 0.82016 0.83842 0.86068 Alpha virt. eigenvalues -- 0.88189 0.90248 0.91737 0.92912 0.96795 Alpha virt. eigenvalues -- 0.97070 0.98903 1.02251 1.05813 1.12743 Alpha virt. eigenvalues -- 1.19005 1.32162 1.33959 1.35753 1.44847 Alpha virt. eigenvalues -- 1.45455 1.50499 1.66539 1.67070 1.75765 Alpha virt. eigenvalues -- 1.77569 1.78027 1.80296 1.83435 1.87436 Alpha virt. eigenvalues -- 1.93191 1.97484 2.00056 2.05300 2.09568 Alpha virt. eigenvalues -- 2.12900 2.16396 2.20405 2.29639 2.31312 Alpha virt. eigenvalues -- 2.31969 2.50461 2.58216 2.68727 2.70411 Alpha virt. eigenvalues -- 2.74181 2.83481 2.85081 3.01988 3.07141 Alpha virt. eigenvalues -- 3.57859 3.82034 3.82657 3.99966 4.15770 Alpha virt. eigenvalues -- 4.39092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.347616 0.154161 0.162883 -0.031860 -0.038057 -0.032803 2 N 0.154161 5.449349 -0.019847 -0.005371 0.003379 -0.005449 3 C 0.162883 -0.019847 4.866471 0.375165 0.358316 0.371794 4 H -0.031860 -0.005371 0.375165 0.558301 -0.033565 -0.045760 5 C -0.038057 0.003379 0.358316 -0.033565 5.092004 -0.035078 6 H -0.032803 -0.005449 0.371794 -0.045760 -0.035078 0.578095 7 H 0.002657 -0.000065 -0.029732 -0.000854 0.369571 -0.000701 8 H 0.000769 -0.000090 -0.030004 0.004773 0.373858 -0.005714 9 H 0.000763 -0.000088 -0.028901 -0.005484 0.376604 0.004757 10 O -0.096590 0.365939 0.004788 0.000015 -0.000170 0.000025 11 O -0.094285 0.308423 0.003604 0.005846 0.000950 0.006033 7 8 9 10 11 1 O 0.002657 0.000769 0.000763 -0.096590 -0.094285 2 N -0.000065 -0.000090 -0.000088 0.365939 0.308423 3 C -0.029732 -0.030004 -0.028901 0.004788 0.003604 4 H -0.000854 0.004773 -0.005484 0.000015 0.005846 5 C 0.369571 0.373858 0.376604 -0.000170 0.000950 6 H -0.000701 -0.005714 0.004757 0.000025 0.006033 7 H 0.546548 -0.026709 -0.025172 0.000002 0.000025 8 H -0.026709 0.545577 -0.029211 -0.000006 -0.000010 9 H -0.025172 -0.029211 0.525203 -0.000006 -0.000010 10 O 0.000002 -0.000006 -0.000006 8.172237 -0.089760 11 O 0.000025 -0.000010 -0.000010 -0.089760 8.231110 Mulliken atomic charges: 1 1 O -0.375253 2 N 0.749659 3 C -0.034538 4 H 0.178795 5 C -0.467812 6 H 0.164802 7 H 0.164431 8 H 0.166768 9 H 0.181544 10 O -0.356472 11 O -0.371925 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.375253 2 N 0.749659 3 C 0.309059 4 H 0.000000 5 C 0.044932 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356472 11 O -0.371925 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.690477 2 N 1.462167 3 C 0.494242 4 H -0.032875 5 C 0.045383 6 H -0.043921 7 H -0.006511 8 H -0.001446 9 H 0.010326 10 O -0.646660 11 O -0.590227 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.690477 2 N 1.462167 3 C 0.417445 4 H 0.000000 5 C 0.047752 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.646660 11 O -0.590227 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 639.4928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3409 Y= 0.7447 Z= 0.1358 Tot= 3.4256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0953 YY= -37.3217 ZZ= -32.8776 XY= -0.5090 XZ= -0.1429 YZ= 0.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0029 YY= -2.2235 ZZ= 2.2206 XY= -0.5090 XZ= -0.1429 YZ= 0.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6528 YYY= -0.9822 ZZZ= 0.2460 XYY= -1.2863 XXY= 1.8180 XXZ= 0.5335 XZZ= 4.5351 YZZ= -0.1278 YYZ= 0.1732 XYZ= 0.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.6292 YYYY= -137.9112 ZZZZ= -39.8419 XXXY= -0.4375 XXXZ= -1.0596 YYYX= -2.7647 YYYZ= 0.0438 ZZZX= -0.3662 ZZZY= 0.0168 XXYY= -126.0201 XXZZ= -104.1426 YYZZ= -27.6628 XXYZ= -0.2362 YYXZ= -0.1935 ZZXY= 0.6389 N-N= 2.502313192304D+02 E-N=-1.342641458413D+03 KE= 3.563883848229D+02 Exact polarizability: 53.960 -2.762 41.644 0.033 0.001 28.244 Approx polarizability: 71.518 -7.982 78.353 0.028 -0.005 39.107 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000045628 -0.000036330 -0.000425635 2 7 0.000178644 0.000070420 0.000646389 3 6 0.000004362 -0.000022008 0.000665768 4 1 -0.000086988 -0.000107608 -0.000145576 5 6 0.000002534 0.000128464 0.000169801 6 1 0.000071485 0.000096713 -0.000085325 7 1 0.000017392 -0.000052910 0.000155712 8 1 0.000020377 -0.000174997 -0.000110677 9 1 -0.000017660 0.000113859 -0.000078436 10 8 -0.000141171 0.000070770 -0.000402535 11 8 -0.000003345 -0.000086373 -0.000389486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665768 RMS 0.000222018 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= 3 J= 2 Difference= 3.0561823988D-04 Isotropic polarizability= 41.28 Bohr**3. 1 2 3 1 0.539637D+02 2 -0.276202D+01 0.416439D+02 3 0.155262D-03 0.181355D-03 0.282439D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.1690919348D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 6.9148474699D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9324767706D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.558153D+01 K= 2 block: 1 2 1 0.322522D+02 2 -0.326485D+02 0.835408D+01 K= 3 block: 1 2 3 1 0.144433D-02 2 0.605982D-02 -0.884444D-02 3 -0.175598D+02 -0.327945D+00 0.110091D-01 Full mass-weighted force constant matrix: Low frequencies --- -4.4183 -0.0011 -0.0010 -0.0006 3.3628 9.8599 Low frequencies --- 88.5733 132.6315 225.9955 Diagonal vibrational polarizability: 16.0749626 3.4230156 3.7685564 Diagonal vibrational hyperpolarizability: 45.1771904 3.0885298 -0.0050790 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 -- 88.5692 132.6291 225.9947 Red. masses -- 2.8881 2.9679 4.0964 Frc consts -- 0.0133 0.0308 0.1233 IR Inten -- 0.2978 1.0011 0.4963 Raman Activ -- 0.4191 0.6803 0.4821 Depolar (P) -- 0.7500 0.7500 0.6526 Depolar (U) -- 0.8571 0.8571 0.7898 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.19 0.00 0.00 0.25 -0.04 0.21 0.00 2 7 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.04 0.00 3 6 0.00 0.00 0.22 0.00 0.00 -0.12 -0.11 0.12 0.00 4 1 -0.16 -0.19 0.37 -0.09 0.26 -0.29 -0.21 0.13 0.01 5 6 0.00 0.00 -0.20 0.00 0.00 -0.05 0.08 -0.24 0.00 6 1 0.16 0.19 0.37 0.09 -0.26 -0.29 -0.21 0.13 -0.01 7 1 0.00 0.00 -0.16 0.00 0.00 -0.46 -0.16 -0.52 0.00 8 1 0.16 0.22 -0.37 0.15 -0.34 0.18 0.31 -0.28 0.00 9 1 -0.16 -0.22 -0.37 -0.15 0.34 0.18 0.31 -0.28 0.00 10 8 0.00 0.00 -0.04 0.00 0.00 -0.21 -0.16 -0.13 0.00 11 8 0.00 0.00 -0.15 0.00 0.00 0.10 0.22 0.02 0.00 4 5 6 A A A Frequencies -- 259.9382 376.6463 568.1031 Red. masses -- 1.2019 4.1966 6.4432 Frc consts -- 0.0478 0.3508 1.2252 IR Inten -- 0.4342 0.7462 1.2820 Raman Activ -- 0.0265 5.3817 8.5088 Depolar (P) -- 0.7500 0.2628 0.4646 Depolar (U) -- 0.8571 0.4162 0.6344 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.08 -0.02 0.00 0.00 -0.16 0.06 0.00 2 7 0.00 0.00 0.02 -0.13 -0.06 0.00 0.09 -0.17 0.00 3 6 0.00 0.00 -0.09 0.17 0.15 0.00 -0.21 0.30 0.00 4 1 -0.02 0.11 -0.17 0.23 0.13 0.00 -0.20 0.27 0.02 5 6 0.00 0.00 0.00 0.33 0.00 0.00 -0.08 -0.02 0.00 6 1 0.02 -0.11 -0.17 0.23 0.13 0.00 -0.20 0.27 -0.02 7 1 0.00 0.00 0.59 0.13 -0.23 0.00 -0.38 -0.36 0.00 8 1 -0.30 0.37 -0.23 0.51 -0.04 0.01 0.20 -0.07 0.01 9 1 0.30 -0.37 -0.23 0.51 -0.04 -0.01 0.20 -0.07 -0.01 10 8 0.00 0.00 -0.02 -0.08 -0.02 0.00 0.39 0.08 0.00 11 8 0.00 0.00 0.01 -0.26 -0.04 0.00 -0.07 -0.20 0.00 7 8 9 A A A Frequencies -- 708.9401 764.9163 832.5470 Red. masses -- 9.2256 11.8202 1.1007 Frc consts -- 2.7319 4.0748 0.4495 IR Inten -- 17.7441 16.6893 0.2260 Raman Activ -- 3.6286 0.1847 0.1413 Depolar (P) -- 0.6285 0.7500 0.7500 Depolar (U) -- 0.7719 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.44 0.35 0.00 0.00 0.00 -0.17 0.00 0.00 -0.03 2 7 0.11 -0.07 0.00 0.00 0.00 0.80 0.00 0.00 0.03 3 6 -0.06 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.07 4 1 -0.23 0.06 -0.01 -0.05 -0.22 0.11 0.29 0.35 -0.23 5 6 -0.14 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 6 1 -0.23 0.06 0.01 0.05 0.22 0.11 -0.29 -0.35 -0.23 7 1 0.07 0.21 0.00 0.00 0.00 0.06 0.00 0.00 -0.18 8 1 -0.37 0.01 -0.02 -0.14 -0.09 0.07 0.35 0.26 -0.18 9 1 -0.37 0.01 0.02 0.14 0.09 0.07 -0.35 -0.26 -0.18 10 8 0.03 -0.27 0.00 0.00 0.00 -0.26 0.00 0.00 -0.01 11 8 -0.35 -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 881.4370 932.3911 1040.3789 Red. masses -- 8.1502 2.4593 3.8375 Frc consts -- 3.7308 1.2597 2.4473 IR Inten -- 196.2132 68.7184 54.6889 Raman Activ -- 15.4412 0.9026 3.8072 Depolar (P) -- 0.1239 0.1094 0.5277 Depolar (U) -- 0.2205 0.1972 0.6908 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 -0.19 0.00 0.19 -0.13 0.00 -0.12 0.15 0.00 2 7 0.42 0.16 0.00 -0.08 -0.01 0.00 0.01 -0.01 0.00 3 6 0.01 0.06 0.00 -0.02 0.13 0.00 0.37 -0.01 0.00 4 1 0.08 0.06 0.00 0.28 0.05 0.00 0.47 0.05 -0.03 5 6 -0.06 0.05 0.00 -0.15 0.05 0.00 -0.23 -0.12 0.00 6 1 0.08 0.06 0.00 0.28 0.05 0.00 0.47 0.05 0.03 7 1 -0.42 -0.36 0.00 -0.61 -0.48 0.00 -0.32 -0.22 0.00 8 1 0.28 -0.05 0.04 0.24 -0.08 0.05 -0.21 -0.19 0.04 9 1 0.28 -0.05 -0.04 0.24 -0.08 -0.05 -0.21 -0.19 -0.04 10 8 0.01 -0.31 0.00 -0.06 0.03 0.00 0.01 0.03 0.00 11 8 -0.17 0.30 0.00 0.03 0.01 0.00 -0.02 -0.04 0.00 13 14 15 A A A Frequencies -- 1153.0740 1191.3740 1298.4569 Red. masses -- 2.3190 1.4916 1.1152 Frc consts -- 1.8166 1.2474 1.1078 IR Inten -- 16.5530 4.6344 0.3799 Raman Activ -- 4.7553 2.1145 11.6264 Depolar (P) -- 0.2803 0.7500 0.7500 Depolar (U) -- 0.4379 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.13 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.24 0.00 0.00 0.00 0.17 0.00 0.00 0.03 4 1 0.05 0.21 0.02 -0.21 0.50 -0.15 0.64 -0.10 0.00 5 6 0.01 -0.18 0.00 0.00 0.00 -0.11 0.00 0.00 -0.09 6 1 0.05 0.21 -0.02 0.21 -0.50 -0.15 -0.64 0.10 0.00 7 1 0.41 0.31 0.00 0.00 0.00 0.23 0.00 0.00 0.12 8 1 -0.51 0.01 -0.08 -0.27 -0.24 0.10 -0.19 -0.18 0.06 9 1 -0.51 0.01 0.08 0.27 0.24 0.10 0.19 0.18 0.06 10 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1335.5648 1417.7505 1447.5425 Red. masses -- 4.1038 1.5586 1.3400 Frc consts -- 4.3129 1.8458 1.6543 IR Inten -- 250.0092 26.0387 0.6596 Raman Activ -- 2.5697 3.1598 6.5631 Depolar (P) -- 0.1821 0.2681 0.7429 Depolar (U) -- 0.3081 0.4228 0.8525 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.06 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 2 7 -0.25 -0.11 0.00 0.10 0.04 0.00 0.03 0.01 0.00 3 6 -0.10 -0.05 0.00 -0.13 -0.01 0.00 -0.07 -0.02 0.00 4 1 0.60 -0.14 -0.04 0.57 -0.01 -0.09 0.26 -0.02 -0.04 5 6 0.01 -0.02 0.00 -0.03 -0.06 0.00 0.14 0.05 0.00 6 1 0.60 -0.14 0.04 0.57 -0.01 0.09 0.26 -0.02 0.04 7 1 0.10 0.07 0.00 0.26 0.27 0.00 -0.31 -0.45 0.00 8 1 0.05 0.04 -0.05 0.20 0.12 -0.14 -0.50 -0.03 0.11 9 1 0.05 0.04 0.04 0.20 0.12 0.14 -0.50 -0.03 -0.11 10 8 0.19 -0.15 0.00 -0.05 0.04 0.00 -0.01 0.01 0.00 11 8 0.05 0.25 0.00 -0.02 -0.08 0.00 -0.01 -0.03 0.00 19 20 21 A A A Frequencies -- 1515.2179 1526.7790 1546.3632 Red. masses -- 1.0388 1.0490 1.0868 Frc consts -- 1.4052 1.4407 1.5312 IR Inten -- 6.4633 5.5185 2.3639 Raman Activ -- 19.9922 23.0796 1.3914 Depolar (P) -- 0.7500 0.7498 0.5286 Depolar (U) -- 0.8571 0.8570 0.6916 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.01 -0.07 0.00 4 1 -0.02 -0.03 0.00 0.05 0.31 -0.23 -0.06 0.47 -0.35 5 6 0.00 0.00 -0.05 -0.01 0.05 0.00 0.00 -0.03 0.00 6 1 0.02 0.03 0.00 0.05 0.31 0.23 -0.06 0.47 0.35 7 1 0.00 0.00 0.71 0.16 0.22 0.00 -0.12 -0.16 0.00 8 1 0.46 -0.18 0.05 0.02 -0.44 0.33 0.00 0.29 -0.22 9 1 -0.46 0.18 0.05 0.02 -0.44 -0.33 0.00 0.29 0.22 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1751.5027 3068.3593 3081.7179 Red. masses -- 14.4302 1.0353 1.0570 Frc consts -- 26.0822 5.7429 5.9146 IR Inten -- 351.8546 12.1585 11.2994 Raman Activ -- 2.3325 116.5860 83.9758 Depolar (P) -- 0.6580 0.0092 0.1014 Depolar (U) -- 0.7938 0.0183 0.1841 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.32 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 1 0.02 0.05 0.01 0.00 0.00 0.00 0.07 0.39 0.58 5 6 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.01 0.00 6 1 0.02 0.05 -0.01 0.00 0.00 0.00 0.07 0.39 -0.58 7 1 0.04 0.03 0.00 0.47 -0.42 0.00 0.06 -0.06 0.00 8 1 -0.02 -0.02 0.01 0.04 0.31 0.45 0.00 -0.02 -0.04 9 1 -0.02 -0.02 -0.01 0.04 0.31 -0.45 0.00 -0.02 0.04 10 8 0.27 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3127.0859 3139.8649 3153.8107 Red. masses -- 1.1094 1.1017 1.1061 Frc consts -- 6.3915 6.3995 6.4820 IR Inten -- 4.9174 17.2022 30.6145 Raman Activ -- 88.2339 75.9380 16.2778 Depolar (P) -- 0.7500 0.7225 0.7500 Depolar (U) -- 0.8571 0.8389 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 0.05 4 1 0.07 0.36 0.50 -0.01 -0.04 -0.06 -0.04 -0.19 -0.27 5 6 0.00 0.00 0.04 -0.04 0.08 0.00 0.00 0.00 0.08 6 1 -0.07 -0.36 0.50 -0.01 -0.04 0.06 0.04 0.19 -0.27 7 1 0.00 0.00 0.01 0.58 -0.50 0.00 0.00 0.00 0.01 8 1 -0.02 -0.19 -0.27 -0.04 -0.24 -0.37 -0.05 -0.36 -0.50 9 1 0.02 0.19 -0.27 -0.04 -0.24 0.37 0.05 0.36 -0.50 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 91.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 181.80444 825.13477 984.22501 X 0.99999 0.00401 0.00000 Y -0.00401 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47641 0.10497 0.08800 Rotational constants (GHZ): 9.92683 2.18721 1.83367 Zero-point vibrational energy 218719.0 (Joules/Mol) 52.27509 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.43 190.82 325.16 373.99 541.91 (Kelvin) 817.37 1020.01 1100.54 1197.85 1268.19 1341.50 1496.87 1659.01 1714.12 1868.19 1921.58 2039.82 2082.69 2180.06 2196.69 2224.87 2520.02 4414.68 4433.90 4499.17 4517.56 4537.62 Zero-point correction= 0.083306 (Hartree/Particle) Thermal correction to Energy= 0.089565 Thermal correction to Enthalpy= 0.090509 Thermal correction to Gibbs Free Energy= 0.053001 Sum of electronic and zero-point Energies= -359.425419 Sum of electronic and thermal Energies= -359.419159 Sum of electronic and thermal Enthalpies= -359.418215 Sum of electronic and thermal Free Energies= -359.455723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.203 20.598 78.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.438 Rotational 0.889 2.981 26.493 Vibrational 54.426 14.637 13.011 Vibration 1 0.601 1.957 3.691 Vibration 2 0.613 1.921 2.908 Vibration 3 0.650 1.801 1.911 Vibration 4 0.668 1.746 1.662 Vibration 5 0.747 1.520 1.053 Vibration 6 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.417887D-24 -24.378941 -56.134586 Total V=0 0.868799D+14 13.938919 32.095548 Vib (Bot) 0.890001D-37 -37.050609 -85.312181 Vib (Bot) 1 0.232198D+01 0.365858 0.842420 Vib (Bot) 2 0.153609D+01 0.186416 0.429238 Vib (Bot) 3 0.873034D+00 -0.058969 -0.135781 Vib (Bot) 4 0.747245D+00 -0.126537 -0.291362 Vib (Bot) 5 0.481163D+00 -0.317707 -0.731549 Vib (Bot) 6 0.271418D+00 -0.566361 -1.304093 Vib (V=0) 0.185034D+02 1.267251 2.917953 Vib (V=0) 1 0.287520D+01 0.458669 1.056123 Vib (V=0) 2 0.211541D+01 0.325395 0.749250 Vib (V=0) 3 0.150608D+01 0.177847 0.409507 Vib (V=0) 4 0.139910D+01 0.145848 0.335827 Vib (V=0) 5 0.119392D+01 0.076973 0.177238 Vib (V=0) 6 0.106892D+01 0.028944 0.066647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341358D+08 7.533210 17.345857 Rotational 0.137549D+06 5.138458 11.831737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020704 0.000013608 -0.000053570 2 7 0.000007943 -0.000048976 0.000189605 3 6 -0.000013483 0.000002211 -0.000000478 4 1 -0.000006022 -0.000039072 -0.000012209 5 6 0.000113867 -0.000004151 0.000041701 6 1 -0.000005738 0.000037690 -0.000009148 7 1 -0.000055630 0.000002043 -0.000000092 8 1 -0.000025915 -0.000006704 -0.000007469 9 1 -0.000027024 0.000008159 -0.000007148 10 8 0.000113381 0.000017374 -0.000109997 11 8 -0.000080674 0.000017818 -0.000031195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189605 RMS 0.000054447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000021( 1) 0.000014( 12) -0.000054( 23) 2 N 0.000008( 2) -0.000049( 13) 0.000190( 24) 3 C -0.000013( 3) 0.000002( 14) 0.000000( 25) 4 H -0.000006( 4) -0.000039( 15) -0.000012( 26) 5 C 0.000114( 5) -0.000004( 16) 0.000042( 27) 6 H -0.000006( 6) 0.000038( 17) -0.000009( 28) 7 H -0.000056( 7) 0.000002( 18) 0.000000( 29) 8 H -0.000026( 8) -0.000007( 19) -0.000007( 30) 9 H -0.000027( 9) 0.000008( 20) -0.000007( 31) 10 O 0.000113( 10) 0.000017( 21) -0.000110( 32) 11 O -0.000081( 11) 0.000018( 22) -0.000031( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000189605 RMS 0.000054447 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. Eigenvalues --- 0.00144 0.00224 0.00750 0.00896 0.02970 Eigenvalues --- 0.03185 0.05420 0.07749 0.08583 0.09657 Eigenvalues --- 0.11431 0.11897 0.14835 0.16299 0.21717 Eigenvalues --- 0.29187 0.32287 0.37825 0.44800 0.48332 Eigenvalues --- 0.62977 0.72685 0.78263 0.87190 0.91000 Eigenvalues --- 1.06566 1.69634 Angle between quadratic step and forces= 74.76 degrees. Linear search not attempted -- first point. TrRot= -0.000032 0.000026 -0.000037 -0.000016 -0.000056 -0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.86190 -0.00002 0.00000 0.00048 0.00048 -0.86142 Y1 0.01254 0.00001 0.00000 0.00016 0.00022 0.01275 Z1 -0.62292 -0.00005 0.00000 -0.00016 -0.00024 -0.62316 X2 -0.75031 0.00001 0.00000 0.00009 -0.00006 -0.75037 Y2 -0.01318 -0.00005 0.00000 -0.00016 -0.00011 -0.01329 Z2 2.04266 0.00019 0.00000 0.00024 0.00016 2.04282 X3 1.59337 -0.00001 0.00000 0.00039 0.00046 1.59383 Y3 0.00470 0.00000 0.00000 0.00005 0.00002 0.00473 Z3 -1.83987 0.00000 0.00000 -0.00002 0.00003 -1.83984 X4 2.65763 -0.00001 0.00000 0.00059 0.00068 2.65832 Y4 1.66834 -0.00004 0.00000 -0.00011 -0.00017 1.66818 Z4 -1.22882 -0.00001 0.00000 -0.00025 -0.00014 -1.22895 X5 1.05892 0.00011 0.00000 -0.00008 0.00015 1.05907 Y5 0.03565 0.00000 0.00000 -0.00005 -0.00006 0.03559 Z5 -4.65972 0.00004 0.00000 0.00016 0.00018 -4.65953 X6 2.63115 -0.00001 0.00000 0.00053 0.00051 2.63166 Y6 -1.68682 0.00004 0.00000 0.00022 0.00016 -1.68666 Z6 -1.26065 -0.00001 0.00000 -0.00008 0.00003 -1.26062 X7 2.85359 -0.00006 0.00000 -0.00088 -0.00059 2.85300 Y7 0.03083 0.00000 0.00000 0.00031 0.00024 0.03108 Z7 -5.69049 0.00000 0.00000 -0.00092 -0.00079 -5.69129 X8 -0.02616 -0.00003 0.00000 -0.00036 -0.00015 -0.02631 Y8 -1.62955 -0.00001 0.00000 -0.00010 -0.00008 -1.62963 Z8 -5.22816 -0.00001 0.00000 0.00056 0.00053 -5.22763 X9 0.00100 -0.00003 0.00000 -0.00094 -0.00063 0.00037 Y9 1.72860 0.00001 0.00000 -0.00035 -0.00033 1.72828 Z9 -5.19650 -0.00001 0.00000 0.00060 0.00056 -5.19594 X10 -2.81438 0.00011 0.00000 -0.00016 -0.00036 -2.81475 Y10 -0.00635 0.00002 0.00000 0.00018 0.00029 -0.00606 Z10 3.01579 -0.00011 0.00000 -0.00079 -0.00098 3.01480 X11 1.32894 -0.00008 0.00000 -0.00029 -0.00049 1.32845 Y11 -0.03884 0.00002 0.00000 -0.00017 -0.00019 -0.03904 Z11 3.02006 -0.00003 0.00000 0.00063 0.00067 3.02073 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-9.704032D-08 Optimization completed. -- Stationary point found. 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 21 minutes 37.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 03:07:16 2010.