Entering Gaussian System, Link 0=g03 Input=a0010.gjf Output=a0010.log Initial command: l1.exe .\gxx.inp a0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1936. 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 14-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; -------------------------- Acetylenedicarboxylic acid -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02126 0.033 0.60405 C -0.00243 0.08386 2.05154 O 1.01224 0.11201 2.7105 O -1.24983 0.09401 2.56371 H -1.1462 0.1289 3.53452 C 0.03946 -0.01392 -0.60388 C 0.10382 0.02121 -2.05052 O 0.10287 1.0428 -2.69931 O 0.16283 -1.21987 -2.57462 H 0.20364 -1.10534 -3.54397 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 6 0 -0.021255 0.033000 0.604052 2 6 0 -0.002428 0.083856 2.051541 3 8 0 1.012240 0.112005 2.710502 4 8 0 -1.249826 0.094011 2.563714 5 1 0 -1.146200 0.128900 3.534521 6 6 0 0.039464 -0.013918 -0.603878 7 6 0 0.103821 0.021207 -2.050523 8 8 0 0.102875 1.042800 -2.699307 9 8 0 0.162830 -1.219870 -2.574621 10 1 0 0.203638 -1.105342 -3.543971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448504 0.000000 3 O 2.347655 1.210196 0.000000 4 O 2.313738 1.348490 2.266895 0.000000 5 H 3.140437 1.873359 2.310445 0.976945 0.000000 6 C 1.210365 2.657548 3.456481 3.421630 4.307265 7 C 2.657547 4.103918 4.847766 4.809246 5.724235 8 O 3.456485 4.847806 5.564114 5.516284 6.423085 9 O 3.421627 4.809198 5.516150 5.488567 6.391741 10 H 4.307261 5.724195 6.422944 6.391778 7.310983 6 7 8 9 10 6 C 0.000000 7 C 1.448502 0.000000 8 O 2.347659 1.210196 0.000000 9 O 2.313735 1.348492 2.266895 0.000000 10 H 3.140432 1.873356 2.310438 0.976945 0.000000 Stoichiometry C4H2O4 Framework group C1[X(C4H2O4)] Deg. of freedom 24 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 6 0 -0.605167 0.004226 -0.013215 2 6 0 -2.050237 0.083954 -0.073039 3 8 0 -2.652679 0.838379 -0.802752 4 8 0 -2.630562 -0.781838 0.782563 5 1 0 -3.594749 -0.663640 0.678666 6 6 0 0.605167 -0.004384 -0.013161 7 6 0 2.050242 -0.084003 -0.072974 8 8 0 2.652753 -0.838448 -0.802608 9 8 0 2.630492 0.782026 0.782441 10 1 0 3.594689 0.663930 0.678519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9946361 0.8105878 0.8082293 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.143600152222 0.007985993525 -0.024972207602 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 C1 Shell 2 SP 3 bf 2 - 5 -1.143600152222 0.007985993525 -0.024972207602 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 C1 Shell 3 SP 1 bf 6 - 9 -1.143600152222 0.007985993525 -0.024972207602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.143600152222 0.007985993525 -0.024972207602 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.874387281070 0.158650007160 -0.138023421537 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.874387281070 0.158650007160 -0.138023421537 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.874387281070 0.158650007160 -0.138023421537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.874387281070 0.158650007160 -0.138023421537 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -5.012836954339 1.584306223640 -1.516981571559 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 O3 Shell 10 SP 3 bf 32 - 35 -5.012836954339 1.584306223640 -1.516981571559 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 O3 Shell 11 SP 1 bf 36 - 39 -5.012836954339 1.584306223640 -1.516981571559 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -5.012836954339 1.584306223640 -1.516981571559 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -4.971042179123 -1.477459452320 1.478829310547 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 O4 Shell 14 SP 3 bf 47 - 50 -4.971042179123 -1.477459452320 1.478829310547 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 O4 Shell 15 SP 1 bf 51 - 54 -4.971042179123 -1.477459452320 1.478829310547 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -4.971042179123 -1.477459452320 1.478829310547 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -6.793091265461 -1.254098510319 1.282491985050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -6.793091265461 -1.254098510319 1.282491985050 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 1.143599402020 -0.008284606345 -0.024871068078 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 C6 Shell 20 SP 3 bf 64 - 67 1.143599402020 -0.008284606345 -0.024871068078 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 C6 Shell 21 SP 1 bf 68 - 71 1.143599402020 -0.008284606345 -0.024871068078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 1.143599402020 -0.008284606345 -0.024871068078 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 3.874396068143 -0.158742178909 -0.137900773965 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 C7 Shell 24 SP 3 bf 79 - 82 3.874396068143 -0.158742178909 -0.137900773965 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 C7 Shell 25 SP 1 bf 83 - 86 3.874396068143 -0.158742178909 -0.137900773965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 3.874396068143 -0.158742178909 -0.137900773965 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 27 S 6 bf 93 - 93 5.012977169128 -1.584437675448 -1.516709900465 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 O8 Shell 28 SP 3 bf 94 - 97 5.012977169128 -1.584437675448 -1.516709900465 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 O8 Shell 29 SP 1 bf 98 - 101 5.012977169128 -1.584437675448 -1.516709900465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 30 D 1 bf 102 - 107 5.012977169128 -1.584437675448 -1.516709900465 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 31 S 6 bf 108 - 108 4.970910082337 1.477815478293 1.478599297460 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 O9 Shell 32 SP 3 bf 109 - 112 4.970910082337 1.477815478293 1.478599297460 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 O9 Shell 33 SP 1 bf 113 - 116 4.970910082337 1.477815478293 1.478599297460 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 34 D 1 bf 117 - 122 4.970910082337 1.477815478293 1.478599297460 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 6.792978100203 1.254646624414 1.282215754171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 6.792978100203 1.254646624414 1.282215754171 0.1612777588D+00 0.1000000000D+01 There are 124 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (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) (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) = -454.459750919 A.U. after 14 cycles Convg = 0.3559D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16870700D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 52.35 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) (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) (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 -- -19.22367 -19.22367 -19.16919 -19.16919 -10.36493 Alpha occ. eigenvalues -- -10.36493 -10.24406 -10.24174 -1.13409 -1.13383 Alpha occ. eigenvalues -- -1.04502 -1.04497 -0.81614 -0.73439 -0.67618 Alpha occ. eigenvalues -- -0.58071 -0.55525 -0.50508 -0.50475 -0.47561 Alpha occ. eigenvalues -- -0.47546 -0.43290 -0.42806 -0.34850 -0.34832 Alpha occ. eigenvalues -- -0.33287 -0.33066 -0.30181 -0.29979 Alpha virt. eigenvalues -- -0.06556 -0.06398 0.05690 0.05849 0.10038 Alpha virt. eigenvalues -- 0.10137 0.17161 0.21893 0.25461 0.28281 Alpha virt. eigenvalues -- 0.36688 0.37640 0.48526 0.48619 0.52161 Alpha virt. eigenvalues -- 0.52882 0.55343 0.55464 0.60532 0.60539 Alpha virt. eigenvalues -- 0.64467 0.64591 0.71861 0.73429 0.77534 Alpha virt. eigenvalues -- 0.77766 0.81860 0.85206 0.87326 0.87528 Alpha virt. eigenvalues -- 0.89178 0.89238 0.91609 0.91816 0.94825 Alpha virt. eigenvalues -- 0.99073 1.03937 1.04427 1.07409 1.10077 Alpha virt. eigenvalues -- 1.25738 1.29253 1.34150 1.35143 1.37156 Alpha virt. eigenvalues -- 1.37200 1.44082 1.50771 1.52052 1.54116 Alpha virt. eigenvalues -- 1.60029 1.64781 1.65947 1.70657 1.71611 Alpha virt. eigenvalues -- 1.75670 1.75833 1.76202 1.83063 1.83194 Alpha virt. eigenvalues -- 1.86397 1.86532 1.88570 1.89698 1.91469 Alpha virt. eigenvalues -- 1.94641 1.99403 2.12950 2.17932 2.19548 Alpha virt. eigenvalues -- 2.21132 2.35613 2.39163 2.46243 2.51526 Alpha virt. eigenvalues -- 2.55855 2.63320 2.63446 2.70694 2.71994 Alpha virt. eigenvalues -- 2.84124 2.91363 2.94445 3.06066 3.09108 Alpha virt. eigenvalues -- 3.11155 3.51794 3.80105 3.80690 3.97541 Alpha virt. eigenvalues -- 4.05602 4.22460 4.25688 4.58530 4.92370 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22367 -19.22367 -19.16919 -19.16919 -10.36493 1 1 C 1S 0.00003 0.00000 0.00001 0.00000 0.00111 2 2S 0.00022 -0.00001 0.00005 0.00003 -0.00035 3 2PX -0.00006 0.00001 -0.00007 -0.00004 0.00028 4 2PY 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0.00035 0.00033 0.00013 0.00006 108 9 O 1S -0.00038 -0.00037 -0.00031 0.00109 0.00024 109 2S 0.00670 0.00656 0.00047 -0.01139 -0.00501 110 2PX 0.00711 0.00708 0.00706 0.00649 0.00257 111 2PY 0.00394 0.02427 -0.00252 0.00595 0.00185 112 2PZ 0.02425 0.00339 -0.00256 0.00584 0.00081 113 3S 0.00339 0.00337 0.01295 -0.03836 -0.01087 114 3PX 0.00758 0.00754 0.01165 0.01416 0.00360 115 3PY 0.00001 0.02644 -0.00529 0.00774 0.00910 116 3PZ 0.02646 -0.00017 -0.00558 0.00767 -0.00035 117 4XX -0.00048 -0.00049 -0.00163 0.00025 -0.00041 118 4YY -0.00034 0.00266 -0.00028 0.00134 -0.00075 119 4ZZ 0.00257 -0.00035 -0.00028 0.00130 0.00143 120 4XY 0.00012 0.00017 0.00034 0.00038 -0.00004 121 4XZ 0.00016 0.00011 0.00034 0.00038 0.00009 122 4YZ 0.00068 0.00061 0.00011 0.00023 0.00002 123 10 H 1S -0.00037 -0.00037 -0.00801 0.00914 -0.00275 124 2S -0.00080 -0.00084 -0.00857 0.01183 0.00002 86 87 88 89 90 86 3PZ 0.04888 87 4XX 0.00000 0.00501 88 4YY 0.00000 -0.00054 0.00422 89 4ZZ 0.00000 -0.00050 -0.00035 0.00417 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00323 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 O 1S 0.00022 0.00004 -0.00006 -0.00004 -0.00025 94 2S -0.00572 -0.00089 0.00060 0.00043 0.00237 95 2PX 0.00320 0.00013 0.00173 0.00148 -0.00037 96 2PY 0.00452 0.00050 -0.00142 0.00152 0.00075 97 2PZ 0.00789 0.00050 0.00171 -0.00112 0.00377 98 3S -0.01048 -0.00129 0.00256 0.00223 0.00154 99 3PX 0.00544 -0.00317 0.00274 0.00248 0.00086 100 3PY 0.00646 0.00136 -0.00370 0.00270 -0.00012 101 3PZ 0.02322 0.00132 0.00285 -0.00351 0.00144 102 4XX 0.00080 -0.00007 0.00006 0.00006 0.00000 103 4YY 0.00182 0.00006 -0.00018 0.00022 -0.00002 104 4ZZ -0.00135 0.00006 0.00022 -0.00016 0.00015 105 4XY 0.00015 0.00000 -0.00004 0.00012 0.00000 106 4XZ 0.00009 0.00000 0.00014 -0.00003 0.00000 107 4YZ 0.00009 0.00001 -0.00005 -0.00005 0.00008 108 9 O 1S 0.00026 0.00003 -0.00005 -0.00004 -0.00007 109 2S -0.00517 -0.00086 0.00099 0.00093 0.00113 110 2PX 0.00245 0.00010 0.00078 0.00075 -0.00004 111 2PY 0.00095 -0.00058 -0.00123 0.00318 0.00090 112 2PZ 0.00198 -0.00056 0.00325 -0.00118 0.00268 113 3S -0.01164 -0.00593 0.00439 0.00421 0.00116 114 3PX 0.00343 -0.00102 0.00114 0.00114 0.00018 115 3PY -0.00016 -0.00168 -0.00295 0.00635 0.00007 116 3PZ 0.00920 -0.00162 0.00641 -0.00294 0.00157 117 4XX -0.00038 0.00011 -0.00010 -0.00010 0.00000 118 4YY 0.00146 0.00001 -0.00012 0.00019 -0.00002 119 4ZZ -0.00072 0.00001 0.00019 -0.00012 0.00008 120 4XY 0.00009 0.00000 0.00005 -0.00007 0.00000 121 4XZ -0.00004 0.00000 -0.00008 0.00004 0.00000 122 4YZ 0.00003 -0.00009 -0.00002 -0.00003 0.00009 123 10 H 1S -0.00262 0.00045 -0.00005 -0.00005 0.00013 124 2S 0.00014 0.00216 -0.00067 -0.00064 -0.00012 91 92 93 94 95 91 4XZ 0.00311 92 4YZ 0.00000 0.00287 93 8 O 1S -0.00024 -0.00030 2.07885 94 2S 0.00223 0.00290 -0.04275 0.50586 95 2PX -0.00035 0.00439 0.00000 0.00000 0.74407 96 2PY 0.00376 -0.00036 0.00000 0.00000 0.00000 97 2PZ 0.00056 -0.00046 0.00000 0.00000 0.00000 98 3S 0.00146 0.00172 -0.04082 0.45414 0.00000 99 3PX 0.00080 0.00173 0.00000 0.00000 0.23457 100 3PY 0.00144 0.00009 0.00000 0.00000 0.00000 101 3PZ -0.00013 0.00016 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00007 -0.00039 -0.00572 0.00000 103 4YY 0.00016 -0.00002 -0.00040 -0.00500 0.00000 104 4ZZ -0.00002 -0.00002 -0.00040 -0.00495 0.00000 105 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 107 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.00007 -0.00017 0.00000 0.00000 0.00000 109 2S 0.00108 0.00264 0.00000 0.00000 0.00000 110 2PX -0.00004 0.00227 0.00000 0.00000 0.00000 111 2PY 0.00264 0.00090 0.00000 0.00000 0.00000 112 2PZ 0.00081 0.00077 0.00000 0.00000 0.00000 113 3S 0.00110 0.00309 0.00000 0.00005 0.00004 114 3PX 0.00018 0.00101 0.00000 -0.00001 -0.00012 115 3PY 0.00154 0.00007 0.00002 -0.00035 0.00004 116 3PZ 0.00004 0.00004 0.00002 -0.00033 0.00004 117 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 118 4YY 0.00008 0.00001 0.00000 0.00000 0.00000 119 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 122 4YZ 0.00008 0.00006 0.00000 0.00000 0.00000 123 10 H 1S 0.00013 -0.00009 0.00000 0.00000 0.00001 124 2S -0.00011 -0.00019 -0.00002 0.00026 0.00129 96 97 98 99 100 96 2PY 0.62220 97 2PZ 0.00000 0.62266 98 3S 0.00000 0.00000 0.76912 99 3PX 0.00000 0.00000 0.00000 0.29902 100 3PY 0.18851 0.00000 0.00000 0.00000 0.23237 101 3PZ 0.00000 0.18961 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00908 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.01076 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.01044 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00002 109 2S -0.00001 -0.00001 0.00030 0.00001 -0.00038 110 2PX 0.00000 0.00000 -0.00001 0.00008 -0.00001 111 2PY 0.00000 -0.00007 -0.00105 0.00003 0.00039 112 2PZ -0.00007 0.00001 -0.00099 0.00003 -0.00476 113 3S -0.00118 -0.00117 0.00335 0.00024 -0.00549 114 3PX 0.00000 0.00000 -0.00009 -0.00036 -0.00002 115 3PY 0.00044 -0.00512 -0.00528 0.00016 0.00191 116 3PZ -0.00508 0.00055 -0.00499 0.00016 -0.02236 117 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 118 4YY 0.00001 0.00001 -0.00005 0.00000 0.00017 119 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00006 120 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 122 4YZ 0.00001 0.00001 -0.00017 0.00000 0.00000 123 10 H 1S -0.00001 -0.00001 -0.00060 0.00030 -0.00060 124 2S 0.00020 0.00023 0.00078 0.00527 0.00098 101 102 103 104 105 101 3PZ 0.23478 102 4XX 0.00000 0.00125 103 4YY 0.00000 -0.00004 0.00227 104 4ZZ 0.00000 -0.00003 -0.00017 0.00218 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00103 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 109 2S -0.00037 0.00000 0.00000 0.00000 0.00000 110 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 111 2PY -0.00480 0.00000 0.00001 0.00000 0.00000 112 2PZ 0.00051 0.00000 0.00000 0.00001 0.00000 113 3S -0.00548 0.00007 -0.00013 -0.00013 0.00000 114 3PX -0.00001 0.00000 0.00000 0.00000 -0.00002 115 3PY -0.02256 0.00014 0.00020 -0.00018 0.00000 116 3PZ 0.00226 0.00014 -0.00019 0.00019 0.00000 117 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00005 0.00000 0.00000 0.00001 0.00000 119 4ZZ 0.00016 0.00000 0.00001 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 123 10 H 1S -0.00057 0.00000 0.00000 0.00000 0.00000 124 2S 0.00108 -0.00006 0.00000 0.00001 0.00004 106 107 108 109 110 106 4XZ 0.00100 107 4YZ 0.00000 0.00117 108 9 O 1S 0.00000 0.00000 2.07541 109 2S 0.00000 0.00000 -0.04195 0.51217 110 2PX 0.00000 0.00000 0.00000 0.00000 0.58749 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00015 -0.04014 0.44658 0.00000 114 3PX -0.00002 0.00000 0.00000 0.00000 0.15727 115 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000 116 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00072 0.00656 0.00000 118 4YY 0.00000 0.00001 -0.00041 -0.00496 0.00000 119 4ZZ 0.00000 0.00001 -0.00041 -0.00491 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 -0.00103 0.01789 0.08559 124 2S 0.00003 0.00000 0.00095 -0.01255 0.02128 111 112 113 114 115 111 2PY 0.72076 112 2PZ 0.00000 0.72170 113 3S 0.00000 0.00000 0.75238 114 3PX 0.00000 0.00000 0.00000 0.16880 115 3PY 0.24413 0.00000 0.00000 0.00000 0.33473 116 3PZ 0.00000 0.24512 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00440 0.00000 0.00000 118 4YY 0.00000 0.00000 -0.00977 0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00952 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00141 0.00110 0.00998 0.09534 0.00241 124 2S -0.00011 -0.00013 -0.05517 0.03684 -0.00018 116 117 118 119 120 116 3PZ 0.33693 117 4XX 0.00000 0.00313 118 4YY 0.00000 -0.00015 0.00221 119 4ZZ 0.00000 -0.00014 -0.00020 0.00214 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00105 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00196 0.01155 -0.00030 -0.00035 0.00086 124 2S -0.00021 0.00478 -0.00003 -0.00006 0.00006 121 122 123 124 121 4XZ 0.00100 122 4YZ 0.00000 0.00121 123 10 H 1S 0.00071 0.00002 0.18880 124 2S 0.00005 0.00000 0.04997 0.05093 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.72116 3 2PX 0.81083 4 2PY 0.60975 5 2PZ 0.60896 6 3S 0.62953 7 3PX -0.20503 8 3PY 0.35877 9 3PZ 0.35857 10 4XX 0.02204 11 4YY -0.02446 12 4ZZ -0.02442 13 4XY 0.00791 14 4XZ 0.00786 15 4YZ 0.00015 16 2 C 1S 1.99204 17 2S 0.72313 18 2PX 0.72117 19 2PY 0.61815 20 2PZ 0.61363 21 3S 0.31992 22 3PX 0.24455 23 3PY 0.13652 24 3PZ 0.14303 25 4XX 0.01165 26 4YY -0.00073 27 4ZZ -0.00199 28 4XY 0.02494 29 4XZ 0.02403 30 4YZ 0.02315 31 3 O 1S 1.99249 32 2S 0.90966 33 2PX 1.05064 34 2PY 0.90895 35 2PZ 0.90798 36 3S 1.03429 37 3PX 0.58504 38 3PY 0.51454 39 3PZ 0.51773 40 4XX -0.01094 41 4YY -0.00509 42 4ZZ -0.00540 43 4XY 0.00555 44 4XZ 0.00539 45 4YZ 0.00622 46 4 O 1S 1.99241 47 2S 0.91013 48 2PX 0.87787 49 2PY 1.02414 50 2PZ 1.02476 51 3S 0.96275 52 3PX 0.46801 53 3PY 0.62536 54 3PZ 0.62790 55 4XX 0.02809 56 4YY -0.00575 57 4ZZ -0.00589 58 4XY 0.00307 59 4XZ 0.00282 60 4YZ 0.00632 61 5 H 1S 0.46062 62 2S 0.11375 63 6 C 1S 1.99178 64 2S 0.72116 65 2PX 0.81083 66 2PY 0.60974 67 2PZ 0.60897 68 3S 0.62953 69 3PX -0.20504 70 3PY 0.35876 71 3PZ 0.35859 72 4XX 0.02204 73 4YY -0.02446 74 4ZZ -0.02442 75 4XY 0.00791 76 4XZ 0.00786 77 4YZ 0.00015 78 7 C 1S 1.99204 79 2S 0.72313 80 2PX 0.72118 81 2PY 0.61817 82 2PZ 0.61360 83 3S 0.31992 84 3PX 0.24454 85 3PY 0.13648 86 3PZ 0.14307 87 4XX 0.01165 88 4YY -0.00072 89 4ZZ -0.00200 90 4XY 0.02494 91 4XZ 0.02403 92 4YZ 0.02315 93 8 O 1S 1.99249 94 2S 0.90966 95 2PX 1.05063 96 2PY 0.90899 97 2PZ 0.90795 98 3S 1.03429 99 3PX 0.58503 100 3PY 0.51455 101 3PZ 0.51773 102 4XX -0.01094 103 4YY -0.00509 104 4ZZ -0.00540 105 4XY 0.00555 106 4XZ 0.00539 107 4YZ 0.00622 108 9 O 1S 1.99241 109 2S 0.91013 110 2PX 0.87788 111 2PY 1.02410 112 2PZ 1.02479 113 3S 0.96275 114 3PX 0.46802 115 3PY 0.62532 116 3PZ 0.62794 117 4XX 0.02809 118 4YY -0.00574 119 4ZZ -0.00589 120 4XY 0.00307 121 4XZ 0.00282 122 4YZ 0.00632 123 10 H 1S 0.46062 124 2S 0.11375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.787273 0.297875 -0.093581 -0.115956 0.014382 0.271747 2 C 0.297875 4.625861 0.613287 0.328518 -0.011642 -0.256465 3 O -0.093581 0.613287 7.989585 -0.081953 0.008597 -0.018768 4 O -0.115956 0.328518 -0.081953 8.202648 0.222641 -0.013816 5 H 0.014382 -0.011642 0.008597 0.222641 0.339671 0.000719 6 C 0.271747 -0.256465 -0.018768 -0.013816 0.000719 5.787266 7 C -0.256468 -0.004041 -0.000125 -0.000087 0.000005 0.297875 8 O -0.018769 -0.000125 0.000000 0.000000 0.000000 -0.093581 9 O -0.013815 -0.000087 0.000000 0.000000 0.000000 -0.115955 10 H 0.000719 0.000005 0.000000 0.000000 0.000000 0.014382 7 8 9 10 1 C -0.256468 -0.018769 -0.013815 0.000719 2 C -0.004041 -0.000125 -0.000087 0.000005 3 O -0.000125 0.000000 0.000000 0.000000 4 O -0.000087 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.297875 -0.093581 -0.115955 0.014382 7 C 4.625867 0.613286 0.328519 -0.011644 8 O 0.613286 7.989587 -0.081953 0.008597 9 O 0.328519 -0.081953 8.202646 0.222641 10 H -0.011644 0.008597 0.222641 0.339671 Mulliken atomic charges: 1 1 C 0.126595 2 C 0.406815 3 O -0.417042 4 O -0.541995 5 H 0.425629 6 C 0.126597 7 C 0.406812 8 O -0.417042 9 O -0.541996 10 H 0.425628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126595 2 C 0.406815 3 O -0.417042 4 O -0.116366 5 H 0.000000 6 C 0.126597 7 C 0.406812 8 O -0.417042 9 O -0.116368 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.239229 2 C 1.416002 3 O -0.759374 4 O -0.733080 5 H 0.315683 6 C -0.239233 7 C 1.415999 8 O -0.759375 9 O -0.733076 10 H 0.315682 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239229 2 C 1.416002 3 O -0.759374 4 O -0.417397 5 H 0.000000 6 C -0.239233 7 C 1.415999 8 O -0.759375 9 O -0.417394 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 1.9297 Tot= 1.9297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8606 YY= -46.2907 ZZ= -45.9654 XY= 8.0584 XZ= -0.0006 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8449 YY= -5.5851 ZZ= -5.2598 XY= 8.0584 XZ= -0.0006 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0046 YYY= 0.0013 ZZZ= 1.0693 XYY= 0.0003 XXY= 0.0059 XXZ= 31.7728 XZZ= 0.0009 YZZ= 0.0000 YYZ= 1.5511 XYZ= -8.7731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.2939 YYYY= -126.7642 ZZZZ= -122.6680 XXXY= 124.4548 XXXZ= -0.0120 YYYX= 5.3816 YYYZ= 0.0000 ZZZX= -0.0023 ZZZY= 0.0005 XXYY= -246.1522 XXZZ= -242.7309 YYZZ= -43.2288 XXYZ= 0.0024 YYXZ= 0.0007 ZZXY= 5.2480 N-N= 3.123120704267D+02 E-N=-1.690112964501D+03 KE= 4.505283990178D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22367 29.02648 2 (A)--O -19.22367 29.02648 3 (A)--O -19.16919 29.02660 4 (A)--O -19.16919 29.02660 5 (A)--O -10.36493 15.88802 6 (A)--O -10.36493 15.88790 7 (A)--O -10.24406 15.85946 8 (A)--O -10.24174 15.89248 9 (A)--O -1.13409 2.49563 10 (A)--O -1.13383 2.49987 11 (A)--O -1.04502 2.83404 12 (A)--O -1.04497 2.83480 13 (A)--O -0.81614 1.86286 14 (A)--O -0.73439 1.82076 15 (A)--O -0.67618 1.97121 16 (A)--O -0.58071 1.95519 17 (A)--O -0.55525 1.88580 18 (A)--O -0.50508 2.46733 19 (A)--O -0.50475 2.45139 20 (A)--O -0.47561 1.64587 21 (A)--O -0.47546 1.64748 22 (A)--O -0.43290 2.42789 23 (A)--O -0.42806 2.41415 24 (A)--O -0.34850 2.18106 25 (A)--O -0.34832 2.20023 26 (A)--O -0.33287 1.89501 27 (A)--O -0.33066 1.80476 28 (A)--O -0.30181 2.13688 29 (A)--O -0.29979 2.19797 30 (A)--V -0.06556 1.92117 31 (A)--V -0.06398 1.92231 32 (A)--V 0.05690 1.44970 33 (A)--V 0.05849 1.44863 34 (A)--V 0.10038 2.00273 35 (A)--V 0.10137 2.04564 36 (A)--V 0.17161 2.88382 37 (A)--V 0.21893 2.82537 38 (A)--V 0.25461 2.36974 39 (A)--V 0.28281 1.94610 40 (A)--V 0.36688 2.25242 41 (A)--V 0.37640 2.47011 42 (A)--V 0.48526 1.85574 43 (A)--V 0.48619 1.91873 44 (A)--V 0.52161 2.02834 45 (A)--V 0.52882 1.89077 46 (A)--V 0.55343 2.00901 47 (A)--V 0.55464 1.99000 48 (A)--V 0.60532 2.37949 49 (A)--V 0.60539 2.66727 50 (A)--V 0.64467 2.34591 51 (A)--V 0.64591 2.21293 52 (A)--V 0.71861 2.94918 53 (A)--V 0.73429 2.83819 54 (A)--V 0.77534 2.61209 55 (A)--V 0.77766 2.67490 56 (A)--V 0.81860 2.64678 57 (A)--V 0.85206 2.70638 58 (A)--V 0.87326 2.63301 59 (A)--V 0.87528 2.45130 60 (A)--V 0.89178 3.43381 61 (A)--V 0.89238 3.46186 62 (A)--V 0.91609 2.50799 63 (A)--V 0.91816 3.02256 64 (A)--V 0.94825 2.94535 65 (A)--V 0.99073 3.21609 66 (A)--V 1.03937 3.23155 67 (A)--V 1.04427 3.24237 68 (A)--V 1.07409 3.03490 69 (A)--V 1.10077 3.54231 70 (A)--V 1.25738 2.86003 71 (A)--V 1.29253 2.75534 72 (A)--V 1.34150 2.58000 73 (A)--V 1.35143 2.66907 74 (A)--V 1.37156 2.78794 75 (A)--V 1.37200 2.73029 76 (A)--V 1.44082 2.62927 77 (A)--V 1.50771 2.72580 78 (A)--V 1.52052 2.68450 79 (A)--V 1.54116 2.73597 80 (A)--V 1.60029 2.93322 81 (A)--V 1.64781 3.07942 82 (A)--V 1.65947 2.88496 83 (A)--V 1.70657 3.08766 84 (A)--V 1.71611 3.06408 85 (A)--V 1.75670 3.08524 86 (A)--V 1.75833 3.05888 87 (A)--V 1.76202 2.98054 88 (A)--V 1.83063 3.09881 89 (A)--V 1.83194 3.20678 90 (A)--V 1.86397 3.21103 91 (A)--V 1.86532 3.16192 92 (A)--V 1.88570 3.28617 93 (A)--V 1.89698 3.30787 94 (A)--V 1.91469 3.07445 95 (A)--V 1.94641 3.19742 96 (A)--V 1.99403 3.19101 97 (A)--V 2.12950 3.69028 98 (A)--V 2.17932 3.76240 99 (A)--V 2.19548 3.64048 100 (A)--V 2.21132 3.71064 101 (A)--V 2.35613 3.76103 102 (A)--V 2.39163 3.80200 103 (A)--V 2.46243 4.13910 104 (A)--V 2.51526 4.16932 105 (A)--V 2.55855 4.34806 106 (A)--V 2.63320 4.10600 107 (A)--V 2.63446 4.16145 108 (A)--V 2.70694 4.67548 109 (A)--V 2.71994 4.82471 110 (A)--V 2.84124 4.94643 111 (A)--V 2.91363 4.96500 112 (A)--V 2.94445 4.91763 113 (A)--V 3.06066 5.15113 114 (A)--V 3.09108 4.92927 115 (A)--V 3.11155 4.95176 116 (A)--V 3.51794 6.82493 117 (A)--V 3.80105 10.44582 118 (A)--V 3.80690 10.38135 119 (A)--V 3.97541 10.05530 120 (A)--V 4.05602 10.08887 121 (A)--V 4.22460 11.21469 122 (A)--V 4.25688 11.43534 123 (A)--V 4.58530 10.29063 124 (A)--V 4.92370 10.28676 Total kinetic energy from orbitals= 4.505283990178D+02 Exact polarizability: 91.369 -2.522 33.129 0.000 0.000 32.548 Approx polarizability: 140.412 -12.637 56.893 0.002 -0.001 55.255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011620 0.000015129 0.000199908 2 6 -0.000163226 -0.000021734 -0.000283560 3 8 0.000192598 0.000010874 0.000148821 4 8 -0.000026721 0.000000789 0.000062806 5 1 0.000000728 -0.000000204 -0.000050051 6 6 0.000017860 -0.000006649 -0.000199003 7 6 -0.000006193 -0.000167396 0.000281051 8 8 -0.000000233 0.000194260 -0.000146579 9 8 -0.000002465 -0.000024741 -0.000063397 10 1 -0.000000728 -0.000000328 0.000050004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283560 RMS 0.000119408 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000015( 11) 0.000200( 21) 2 C -0.000163( 2) -0.000022( 12) -0.000284( 22) 3 O 0.000193( 3) 0.000011( 13) 0.000149( 23) 4 O -0.000027( 4) 0.000001( 14) 0.000063( 24) 5 H 0.000001( 5) 0.000000( 15) -0.000050( 25) 6 C 0.000018( 6) -0.000007( 16) -0.000199( 26) 7 C -0.000006( 7) -0.000167( 17) 0.000281( 27) 8 O 0.000000( 8) 0.000194( 18) -0.000147( 28) 9 O -0.000002( 9) -0.000025( 19) -0.000063( 29) 10 H -0.000001( 10) 0.000000( 20) 0.000050( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000283560 RMS 0.000119408 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.459914166 A.U. after 11 cycles Convg = 0.1939D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16975758D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22988 -19.21747 -19.17392 -19.16448 -10.36954 Alpha occ. eigenvalues -- -10.36031 -10.24424 -10.24162 -1.13975 -1.12819 Alpha occ. eigenvalues -- -1.05039 -1.03960 -0.81620 -0.73458 -0.67607 Alpha occ. eigenvalues -- -0.58139 -0.55449 -0.51072 -0.49916 -0.48060 Alpha occ. eigenvalues -- -0.47050 -0.43671 -0.42425 -0.35341 -0.34435 Alpha occ. eigenvalues -- -0.33263 -0.33049 -0.30390 -0.29721 Alpha virt. eigenvalues -- -0.06736 -0.06229 0.04866 0.06609 0.10065 Alpha virt. eigenvalues -- 0.10177 0.17140 0.21875 0.25449 0.28328 Alpha virt. eigenvalues -- 0.36506 0.37819 0.48472 0.48640 0.51980 Alpha virt. eigenvalues -- 0.53051 0.55334 0.55470 0.60223 0.60862 Alpha virt. eigenvalues -- 0.64347 0.64730 0.71649 0.73622 0.77390 Alpha virt. eigenvalues -- 0.77912 0.81812 0.85184 0.87290 0.87570 Alpha virt. eigenvalues -- 0.88610 0.89825 0.91613 0.91771 0.94882 Alpha virt. eigenvalues -- 0.99100 1.03627 1.04703 1.07408 1.10131 Alpha virt. eigenvalues -- 1.25686 1.29292 1.34047 1.35207 1.37032 Alpha virt. eigenvalues -- 1.37363 1.44063 1.50771 1.52050 1.54130 Alpha virt. eigenvalues -- 1.60033 1.64712 1.65991 1.70623 1.71598 Alpha virt. eigenvalues -- 1.75612 1.75850 1.76280 1.82999 1.83219 Alpha virt. eigenvalues -- 1.86396 1.86569 1.88579 1.89684 1.91482 Alpha virt. eigenvalues -- 1.94643 1.99428 2.12924 2.17946 2.19525 Alpha virt. eigenvalues -- 2.21155 2.35570 2.39204 2.46243 2.51528 Alpha virt. eigenvalues -- 2.55850 2.63073 2.63697 2.70553 2.72143 Alpha virt. eigenvalues -- 2.84110 2.91317 2.94496 3.06071 3.09096 Alpha virt. eigenvalues -- 3.11173 3.51793 3.79694 3.81099 3.97527 Alpha virt. eigenvalues -- 4.05613 4.22390 4.25758 4.58528 4.92371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785626 0.296535 -0.091587 -0.115858 0.014014 0.271360 2 C 0.296535 4.620881 0.611131 0.329697 -0.011374 -0.252948 3 O -0.091587 0.611131 7.983589 -0.081816 0.008260 -0.018324 4 O -0.115858 0.329697 -0.081816 8.199811 0.224381 -0.013862 5 H 0.014014 -0.011374 0.008260 0.224381 0.332078 0.000686 6 C 0.271360 -0.252948 -0.018324 -0.013862 0.000686 5.789520 7 C -0.260082 -0.004042 -0.000124 -0.000088 0.000005 0.299286 8 O -0.019213 -0.000126 0.000000 0.000000 0.000000 -0.095570 9 O -0.013752 -0.000085 0.000000 0.000000 0.000000 -0.115994 10 H 0.000752 0.000005 0.000000 0.000000 0.000000 0.014754 7 8 9 10 1 C -0.260082 -0.019213 -0.013752 0.000752 2 C -0.004042 -0.000126 -0.000085 0.000005 3 O -0.000124 0.000000 0.000000 0.000000 4 O -0.000088 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.299286 -0.095570 -0.115994 0.014754 7 C 4.631242 0.615292 0.327236 -0.011914 8 O 0.615292 7.995685 -0.082095 0.008948 9 O 0.327236 -0.082095 8.205586 0.220747 10 H -0.011914 0.008948 0.220747 0.347516 Mulliken atomic charges: 1 1 C 0.132206 2 C 0.410326 3 O -0.411129 4 O -0.542265 5 H 0.431951 6 C 0.121093 7 C 0.403190 8 O -0.422921 9 O -0.541643 10 H 0.419193 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132206 2 C 0.410326 3 O -0.411129 4 O -0.110314 5 H 0.000000 6 C 0.121093 7 C 0.403190 8 O -0.422921 9 O -0.122450 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.199612 2 C 1.398627 3 O -0.747089 4 O -0.734341 5 H 0.325345 6 C -0.278605 7 C 1.433100 8 O -0.771719 9 O -0.731588 10 H 0.305881 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.199612 2 C 1.398627 3 O -0.747089 4 O -0.408996 5 H 0.000000 6 C -0.278605 7 C 1.433100 8 O -0.771719 9 O -0.425707 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4391 Y= 0.0123 Z= 1.9295 Tot= 1.9789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8646 YY= -46.2909 ZZ= -45.9656 XY= 8.0576 XZ= 0.0027 YZ= -0.0682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8425 YY= -5.5839 ZZ= -5.2586 XY= 8.0576 XZ= 0.0027 YZ= -0.0682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0329 YYY= 0.0255 ZZZ= 1.0691 XYY= -0.4192 XXY= -0.0506 XXZ= 31.7693 XZZ= -0.4110 YZZ= 0.0099 YYZ= 1.5509 XYZ= -8.7728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.3776 YYYY= -126.7651 ZZZZ= -122.6689 XXXY= 124.4391 XXXZ= -0.6139 YYYX= 5.3805 YYYZ= -0.1146 ZZZX= 0.0113 ZZZY= -0.1131 XXYY= -246.1568 XXZZ= -242.7354 YYZZ= -43.2289 XXYZ= -0.7921 YYXZ= 0.0124 ZZXY= 5.2473 N-N= 3.123120704267D+02 E-N=-1.690112718652D+03 KE= 4.505284306071D+02 Exact polarizability: 91.427 -2.526 33.132 0.094 -0.043 32.550 Approx polarizability: 140.525 -12.655 56.902 0.266 -0.293 55.263 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000907358 0.000029866 -0.000004978 2 6 -0.003767275 -0.000526131 0.000597937 3 8 0.001764865 -0.000039777 0.000010095 4 8 0.001475060 0.000701667 -0.000698989 5 1 -0.000542029 -0.000173817 0.000163300 6 6 0.001484507 0.000045391 -0.000004948 7 6 -0.004389017 -0.000247434 -0.000322808 8 8 0.002080630 -0.000360015 -0.000323602 9 8 0.001582813 0.000740154 0.000748255 10 1 -0.000596912 -0.000169904 -0.000164262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389017 RMS 0.001322851 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.459913993 A.U. after 11 cycles Convg = 0.1939D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16975669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22988 -19.21747 -19.17392 -19.16448 -10.36954 Alpha occ. eigenvalues -- -10.36031 -10.24424 -10.24162 -1.13975 -1.12819 Alpha occ. eigenvalues -- -1.05039 -1.03960 -0.81620 -0.73458 -0.67607 Alpha occ. eigenvalues -- -0.58139 -0.55449 -0.51073 -0.49916 -0.48060 Alpha occ. eigenvalues -- -0.47050 -0.43671 -0.42425 -0.35341 -0.34435 Alpha occ. eigenvalues -- -0.33263 -0.33049 -0.30390 -0.29721 Alpha virt. eigenvalues -- -0.06736 -0.06229 0.04866 0.06609 0.10065 Alpha virt. eigenvalues -- 0.10177 0.17140 0.21875 0.25449 0.28328 Alpha virt. eigenvalues -- 0.36506 0.37819 0.48472 0.48640 0.51980 Alpha virt. eigenvalues -- 0.53051 0.55334 0.55470 0.60223 0.60862 Alpha virt. eigenvalues -- 0.64347 0.64730 0.71649 0.73623 0.77390 Alpha virt. eigenvalues -- 0.77912 0.81812 0.85184 0.87289 0.87571 Alpha virt. eigenvalues -- 0.88610 0.89825 0.91613 0.91771 0.94882 Alpha virt. eigenvalues -- 0.99100 1.03627 1.04703 1.07408 1.10131 Alpha virt. eigenvalues -- 1.25686 1.29292 1.34047 1.35207 1.37032 Alpha virt. eigenvalues -- 1.37363 1.44063 1.50771 1.52050 1.54129 Alpha virt. eigenvalues -- 1.60033 1.64711 1.65992 1.70624 1.71597 Alpha virt. eigenvalues -- 1.75612 1.75850 1.76280 1.83000 1.83218 Alpha virt. eigenvalues -- 1.86397 1.86568 1.88579 1.89684 1.91483 Alpha virt. eigenvalues -- 1.94643 1.99427 2.12924 2.17946 2.19525 Alpha virt. eigenvalues -- 2.21155 2.35570 2.39204 2.46243 2.51528 Alpha virt. eigenvalues -- 2.55850 2.63073 2.63697 2.70553 2.72142 Alpha virt. eigenvalues -- 2.84110 2.91317 2.94496 3.06071 3.09096 Alpha virt. eigenvalues -- 3.11173 3.51793 3.79695 3.81099 3.97527 Alpha virt. eigenvalues -- 4.05613 4.22390 4.25758 4.58528 4.92371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.789525 0.299286 -0.095571 -0.115995 0.014753 0.271361 2 C 0.299286 4.631235 0.615293 0.327234 -0.011913 -0.260079 3 O -0.095571 0.615293 7.995682 -0.082095 0.008948 -0.019212 4 O -0.115995 0.327234 -0.082095 8.205590 0.220747 -0.013754 5 H 0.014753 -0.011913 0.008948 0.220747 0.347515 0.000752 6 C 0.271361 -0.260079 -0.019212 -0.013754 0.000752 5.785617 7 C -0.252950 -0.004042 -0.000126 -0.000085 0.000005 0.296535 8 O -0.018325 -0.000124 0.000000 0.000000 0.000000 -0.091587 9 O -0.013861 -0.000088 0.000000 0.000000 0.000000 -0.115857 10 H 0.000686 0.000005 0.000000 0.000000 0.000000 0.014015 7 8 9 10 1 C -0.252950 -0.018325 -0.013861 0.000686 2 C -0.004042 -0.000124 -0.000088 0.000005 3 O -0.000126 0.000000 0.000000 0.000000 4 O -0.000085 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.296535 -0.091587 -0.115857 0.014015 7 C 4.620887 0.611130 0.329698 -0.011375 8 O 0.611130 7.983590 -0.081816 0.008260 9 O 0.329698 -0.081816 8.199809 0.224381 10 H -0.011375 0.008260 0.224381 0.332078 Mulliken atomic charges: 1 1 C 0.121090 2 C 0.403193 3 O -0.422920 4 O -0.541642 5 H 0.419193 6 C 0.132208 7 C 0.410323 8 O -0.411129 9 O -0.542266 10 H 0.431950 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121090 2 C 0.403193 3 O -0.422920 4 O -0.122449 5 H 0.000000 6 C 0.132208 7 C 0.410323 8 O -0.411129 9 O -0.110316 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.278600 2 C 1.433102 3 O -0.771716 4 O -0.731593 5 H 0.305882 6 C -0.199617 7 C 1.398624 8 O -0.747089 9 O -0.734337 10 H 0.325344 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.278600 2 C 1.433102 3 O -0.771716 4 O -0.425711 5 H 0.000000 6 C -0.199617 7 C 1.398624 8 O -0.747089 9 O -0.408993 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4388 Y= -0.0119 Z= 1.9295 Tot= 1.9788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8646 YY= -46.2909 ZZ= -45.9656 XY= 8.0576 XZ= -0.0039 YZ= 0.0686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8425 YY= -5.5838 ZZ= -5.2586 XY= 8.0576 XZ= -0.0039 YZ= 0.0686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0236 YYY= -0.0230 ZZZ= 1.0691 XYY= 0.4198 XXY= 0.0625 XXZ= 31.7692 XZZ= 0.4128 YZZ= -0.0099 YYZ= 1.5510 XYZ= -8.7728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.3778 YYYY= -126.7650 ZZZZ= -122.6690 XXXY= 124.4394 XXXZ= 0.5900 YYYX= 5.3806 YYYZ= 0.1145 ZZZX= -0.0160 ZZZY= 0.1140 XXYY= -246.1564 XXZZ= -242.7357 YYZZ= -43.2289 XXYZ= 0.7969 YYXZ= -0.0110 ZZXY= 5.2473 N-N= 3.123120704267D+02 E-N=-1.690112718500D+03 KE= 4.505284307221D+02 Exact polarizability: 91.427 -2.526 33.132 -0.094 0.043 32.550 Approx polarizability: 140.526 -12.655 56.902 -0.263 0.292 55.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485424 -0.000046749 -0.000003005 2 6 0.004390459 0.000256638 -0.000314695 3 8 -0.002081135 0.000355975 -0.000327678 4 8 -0.001582904 -0.000744346 0.000746071 5 1 0.000597006 0.000170240 -0.000164690 6 6 -0.000908309 -0.000031184 -0.000007051 7 6 0.003768617 0.000535799 0.000589508 8 8 -0.001765462 0.000035618 0.000014240 9 8 -0.001474923 -0.000706206 -0.000696367 10 1 0.000542075 0.000174215 0.000163666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390459 RMS 0.001323319 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.459809928 A.U. after 11 cycles Convg = 0.2299D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16891863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22461 -19.22273 -19.16959 -19.16879 -10.36515 Alpha occ. eigenvalues -- -10.36471 -10.24406 -10.24174 -1.13444 -1.13350 Alpha occ. eigenvalues -- -1.04507 -1.04491 -0.81614 -0.73440 -0.67618 Alpha occ. eigenvalues -- -0.58071 -0.55524 -0.50515 -0.50473 -0.47573 Alpha occ. eigenvalues -- -0.47536 -0.43291 -0.42802 -0.34889 -0.34793 Alpha occ. eigenvalues -- -0.33287 -0.33066 -0.30188 -0.29971 Alpha virt. eigenvalues -- -0.06558 -0.06397 0.05602 0.05934 0.10033 Alpha virt. eigenvalues -- 0.10142 0.17161 0.21893 0.25460 0.28280 Alpha virt. eigenvalues -- 0.36687 0.37641 0.48519 0.48623 0.52160 Alpha virt. eigenvalues -- 0.52885 0.55337 0.55469 0.60528 0.60544 Alpha virt. eigenvalues -- 0.64467 0.64590 0.71852 0.73438 0.77533 Alpha virt. eigenvalues -- 0.77764 0.81860 0.85201 0.87295 0.87565 Alpha virt. eigenvalues -- 0.89110 0.89304 0.91595 0.91824 0.94830 Alpha virt. eigenvalues -- 0.99076 1.03932 1.04434 1.07408 1.10080 Alpha virt. eigenvalues -- 1.25736 1.29254 1.34150 1.35143 1.37145 Alpha virt. eigenvalues -- 1.37212 1.44082 1.50771 1.52052 1.54116 Alpha virt. eigenvalues -- 1.60029 1.64777 1.65949 1.70654 1.71614 Alpha virt. eigenvalues -- 1.75666 1.75832 1.76205 1.83063 1.83194 Alpha virt. eigenvalues -- 1.86385 1.86544 1.88570 1.89698 1.91469 Alpha virt. eigenvalues -- 1.94642 1.99404 2.12950 2.17932 2.19548 Alpha virt. eigenvalues -- 2.21132 2.35611 2.39164 2.46243 2.51526 Alpha virt. eigenvalues -- 2.55855 2.63310 2.63457 2.70688 2.71999 Alpha virt. eigenvalues -- 2.84123 2.91362 2.94447 3.06066 3.09109 Alpha virt. eigenvalues -- 3.11155 3.51794 3.80088 3.80705 3.97541 Alpha virt. eigenvalues -- 4.05602 4.22460 4.25689 4.58530 4.92370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.786384 0.298146 -0.093927 -0.116292 0.014430 0.271607 2 C 0.298146 4.623688 0.612404 0.331764 -0.011644 -0.256520 3 O -0.093927 0.612404 7.996993 -0.081997 0.008394 -0.018802 4 O -0.116292 0.331764 -0.081997 8.195339 0.222899 -0.014039 5 H 0.014430 -0.011644 0.008394 0.222899 0.338662 0.000726 6 C 0.271607 -0.256520 -0.018802 -0.014039 0.000726 5.788540 7 C -0.256499 -0.004042 -0.000125 -0.000087 0.000005 0.297554 8 O -0.018732 -0.000124 0.000000 0.000000 0.000000 -0.093232 9 O -0.013589 -0.000086 0.000000 0.000000 0.000000 -0.115607 10 H 0.000711 0.000005 0.000000 0.000000 0.000000 0.014334 7 8 9 10 1 C -0.256499 -0.018732 -0.013589 0.000711 2 C -0.004042 -0.000124 -0.000086 0.000005 3 O -0.000125 0.000000 0.000000 0.000000 4 O -0.000087 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.297554 -0.093232 -0.115607 0.014334 7 C 4.628370 0.614077 0.325205 -0.011636 8 O 0.614077 7.982246 -0.081904 0.008803 9 O 0.325205 -0.081904 8.209992 0.222371 10 H -0.011636 0.008803 0.222371 0.340686 Mulliken atomic charges: 1 1 C 0.127761 2 C 0.406409 3 O -0.422939 4 O -0.537587 5 H 0.426528 6 C 0.125439 7 C 0.407178 8 O -0.411133 9 O -0.546383 10 H 0.424726 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127761 2 C 0.406409 3 O -0.422939 4 O -0.111059 5 H 0.000000 6 C 0.125439 7 C 0.407178 8 O -0.411133 9 O -0.121657 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.241063 2 C 1.419146 3 O -0.767210 4 O -0.729892 5 H 0.317154 6 C -0.237391 7 C 1.412785 8 O -0.751511 9 O -0.736231 10 H 0.314213 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.241063 2 C 1.419146 3 O -0.767210 4 O -0.412738 5 H 0.000000 6 C -0.237391 7 C 1.412785 8 O -0.751511 9 O -0.422018 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0120 Y= -0.1589 Z= 1.9298 Tot= 1.9363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8604 YY= -46.2908 ZZ= -45.9655 XY= 8.0585 XZ= -0.1651 YZ= 0.0113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8451 YY= -5.5852 ZZ= -5.2599 XY= 8.0585 XZ= -0.1651 YZ= 0.0113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0170 YYY= -0.3090 ZZZ= 1.0694 XYY= 0.0440 XXY= -0.9905 XXZ= 31.7730 XZZ= 0.0143 YZZ= -0.1308 YYZ= 1.5511 XYZ= -8.7729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.2946 YYYY= -126.7647 ZZZZ= -122.6682 XXXY= 124.4548 XXXZ= -1.5444 YYYX= 5.3817 YYYZ= 0.0234 ZZZX= -0.3066 ZZZY= 0.0151 XXYY= -246.1527 XXZZ= -242.7312 YYZZ= -43.2289 XXYZ= 0.0536 YYXZ= -0.3343 ZZXY= 5.2481 N-N= 3.123120704267D+02 E-N=-1.690112909194D+03 KE= 4.505283775839D+02 Exact polarizability: 91.371 -2.522 33.131 -0.043 -0.015 32.549 Approx polarizability: 140.415 -12.636 56.894 -0.201 -0.008 55.256 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211204 0.000074471 -0.000031935 2 6 0.000186034 -0.002120580 0.001347229 3 8 -0.000541971 0.001362594 -0.000675839 4 8 0.000536242 0.001290963 -0.000584240 5 1 -0.000050249 -0.000610708 -0.000058945 6 6 0.000192899 0.000084335 0.000021764 7 6 -0.000366882 -0.001863279 -0.001090326 8 8 -0.000260806 0.001054372 0.000388435 9 8 0.000663823 0.001331129 0.000625053 10 1 -0.000147887 -0.000603295 0.000058804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120580 RMS 0.000833515 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.459810221 A.U. after 11 cycles Convg = 0.2299D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16892161D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22461 -19.22273 -19.16959 -19.16880 -10.36515 Alpha occ. eigenvalues -- -10.36471 -10.24406 -10.24174 -1.13444 -1.13350 Alpha occ. eigenvalues -- -1.04507 -1.04491 -0.81614 -0.73440 -0.67618 Alpha occ. eigenvalues -- -0.58071 -0.55524 -0.50515 -0.50473 -0.47573 Alpha occ. eigenvalues -- -0.47536 -0.43291 -0.42802 -0.34889 -0.34792 Alpha occ. eigenvalues -- -0.33287 -0.33066 -0.30188 -0.29971 Alpha virt. eigenvalues -- -0.06558 -0.06397 0.05602 0.05934 0.10033 Alpha virt. eigenvalues -- 0.10142 0.17161 0.21893 0.25460 0.28280 Alpha virt. eigenvalues -- 0.36687 0.37641 0.48519 0.48623 0.52160 Alpha virt. eigenvalues -- 0.52885 0.55337 0.55469 0.60528 0.60544 Alpha virt. eigenvalues -- 0.64467 0.64590 0.71852 0.73438 0.77533 Alpha virt. eigenvalues -- 0.77764 0.81860 0.85201 0.87293 0.87566 Alpha virt. eigenvalues -- 0.89110 0.89304 0.91595 0.91824 0.94830 Alpha virt. eigenvalues -- 0.99076 1.03931 1.04434 1.07408 1.10080 Alpha virt. eigenvalues -- 1.25736 1.29254 1.34150 1.35143 1.37145 Alpha virt. eigenvalues -- 1.37212 1.44082 1.50771 1.52052 1.54116 Alpha virt. eigenvalues -- 1.60029 1.64777 1.65949 1.70654 1.71614 Alpha virt. eigenvalues -- 1.75666 1.75833 1.76205 1.83063 1.83194 Alpha virt. eigenvalues -- 1.86384 1.86545 1.88570 1.89698 1.91469 Alpha virt. eigenvalues -- 1.94642 1.99404 2.12950 2.17932 2.19548 Alpha virt. eigenvalues -- 2.21132 2.35611 2.39165 2.46243 2.51526 Alpha virt. eigenvalues -- 2.55855 2.63310 2.63457 2.70689 2.71999 Alpha virt. eigenvalues -- 2.84123 2.91362 2.94447 3.06066 3.09109 Alpha virt. eigenvalues -- 3.11155 3.51794 3.80088 3.80705 3.97541 Alpha virt. eigenvalues -- 4.05602 4.22460 4.25689 4.58530 4.92370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788538 0.297553 -0.093232 -0.115608 0.014334 0.271616 2 C 0.297553 4.628363 0.614077 0.325205 -0.011635 -0.256495 3 O -0.093232 0.614077 7.982244 -0.081904 0.008803 -0.018731 4 O -0.115608 0.325205 -0.081904 8.209993 0.222370 -0.013590 5 H 0.014334 -0.011635 0.008803 0.222370 0.340685 0.000711 6 C 0.271616 -0.256495 -0.018731 -0.013590 0.000711 5.786369 7 C -0.256521 -0.004042 -0.000124 -0.000086 0.000005 0.298145 8 O -0.018803 -0.000125 0.000000 0.000000 0.000000 -0.093927 9 O -0.014038 -0.000087 0.000000 0.000000 0.000000 -0.116291 10 H 0.000726 0.000005 0.000000 0.000000 0.000000 0.014431 7 8 9 10 1 C -0.256521 -0.018803 -0.014038 0.000726 2 C -0.004042 -0.000125 -0.000087 0.000005 3 O -0.000124 0.000000 0.000000 0.000000 4 O -0.000086 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.298145 -0.093927 -0.116291 0.014431 7 C 4.623693 0.612403 0.331766 -0.011645 8 O 0.612403 7.996996 -0.081997 0.008394 9 O 0.331766 -0.081997 8.195335 0.222899 10 H -0.011645 0.008394 0.222899 0.338662 Mulliken atomic charges: 1 1 C 0.125436 2 C 0.407181 3 O -0.411133 4 O -0.546381 5 H 0.424727 6 C 0.127763 7 C 0.406406 8 O -0.422940 9 O -0.537587 10 H 0.426529 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.125436 2 C 0.407181 3 O -0.411133 4 O -0.121654 5 H 0.000000 6 C 0.127763 7 C 0.406406 8 O -0.422940 9 O -0.111058 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.237387 2 C 1.412787 3 O -0.751510 4 O -0.736235 5 H 0.314215 6 C -0.241068 7 C 1.419143 8 O -0.767211 9 O -0.729887 10 H 0.317154 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.237387 2 C 1.412787 3 O -0.751510 4 O -0.422020 5 H 0.000000 6 C -0.241068 7 C 1.419143 8 O -0.767211 9 O -0.412733 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0122 Y= 0.1593 Z= 1.9298 Tot= 1.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8604 YY= -46.2908 ZZ= -45.9655 XY= 8.0585 XZ= 0.1640 YZ= -0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8451 YY= -5.5852 ZZ= -5.2599 XY= 8.0585 XZ= 0.1640 YZ= -0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= 0.3116 ZZZ= 1.0694 XYY= -0.0434 XXY= 1.0024 XXZ= 31.7730 XZZ= -0.0125 YZZ= 0.1308 YYZ= 1.5511 XYZ= -8.7729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.2941 YYYY= -126.7646 ZZZZ= -122.6682 XXXY= 124.4555 XXXZ= 1.5205 YYYX= 5.3819 YYYZ= -0.0235 ZZZX= 0.3020 ZZZY= -0.0141 XXYY= -246.1526 XXZZ= -242.7311 YYZZ= -43.2289 XXYZ= -0.0487 YYXZ= 0.3357 ZZXY= 5.2480 N-N= 3.123120704267D+02 E-N=-1.690112911956D+03 KE= 4.505283776175D+02 Exact polarizability: 91.371 -2.522 33.131 0.043 0.015 32.549 Approx polarizability: 140.415 -12.636 56.894 0.204 0.007 55.256 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193817 -0.000085667 0.000023783 2 6 0.000368179 0.001872244 -0.001082045 3 8 0.000260194 -0.001058344 0.000384297 4 8 -0.000663724 -0.001335147 0.000622645 5 1 0.000147956 0.000603654 0.000058421 6 6 0.000210254 -0.000075819 -0.000033937 7 6 -0.000184546 0.002130489 0.001338968 8 8 0.000541478 -0.001366821 -0.000671759 9 8 -0.000536297 -0.001295670 -0.000581838 10 1 0.000050323 0.000611080 -0.000058534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130489 RMS 0.000834807 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.458374314 A.U. after 9 cycles Convg = 0.7889D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16838925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22454 -19.22454 -19.16871 -19.16871 -10.36462 Alpha occ. eigenvalues -- -10.36462 -10.24387 -10.24155 -1.13447 -1.13422 Alpha occ. eigenvalues -- -1.04487 -1.04481 -0.81602 -0.73461 -0.67660 Alpha occ. eigenvalues -- -0.58121 -0.55543 -0.50489 -0.50462 -0.47571 Alpha occ. eigenvalues -- -0.47557 -0.43316 -0.42832 -0.34891 -0.34868 Alpha occ. eigenvalues -- -0.33240 -0.33035 -0.30127 -0.29915 Alpha virt. eigenvalues -- -0.06536 -0.06375 0.05551 0.05703 0.10047 Alpha virt. eigenvalues -- 0.10124 0.17165 0.21872 0.25471 0.28309 Alpha virt. eigenvalues -- 0.36724 0.37682 0.48550 0.48587 0.52162 Alpha virt. eigenvalues -- 0.52893 0.55276 0.55509 0.60530 0.60552 Alpha virt. eigenvalues -- 0.64444 0.64629 0.71747 0.73322 0.77557 Alpha virt. eigenvalues -- 0.77777 0.81909 0.85318 0.87283 0.87665 Alpha virt. eigenvalues -- 0.89111 0.89175 0.91555 0.91751 0.94652 Alpha virt. eigenvalues -- 0.99050 1.04011 1.04516 1.07514 1.10162 Alpha virt. eigenvalues -- 1.25644 1.29209 1.34122 1.35121 1.37160 Alpha virt. eigenvalues -- 1.37203 1.44073 1.50751 1.52065 1.54150 Alpha virt. eigenvalues -- 1.59978 1.64748 1.65930 1.70603 1.71606 Alpha virt. eigenvalues -- 1.75669 1.75884 1.76242 1.83112 1.83229 Alpha virt. eigenvalues -- 1.86388 1.86548 1.88583 1.89730 1.91538 Alpha virt. eigenvalues -- 1.94645 1.99455 2.12961 2.17932 2.19547 Alpha virt. eigenvalues -- 2.21132 2.35518 2.39093 2.46261 2.51496 Alpha virt. eigenvalues -- 2.55850 2.63355 2.63475 2.70636 2.71911 Alpha virt. eigenvalues -- 2.84178 2.91480 2.94513 3.06079 3.09120 Alpha virt. eigenvalues -- 3.11178 3.51815 3.80009 3.80604 3.97565 Alpha virt. eigenvalues -- 4.05637 4.22517 4.25745 4.58549 4.92389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.789152 0.297933 -0.093292 -0.115627 0.014343 0.269913 2 C 0.297933 4.628864 0.614067 0.325237 -0.011641 -0.257004 3 O -0.093292 0.614067 7.982611 -0.081911 0.008805 -0.018765 4 O -0.115627 0.325237 -0.081911 8.209979 0.222339 -0.013621 5 H 0.014343 -0.011641 0.008805 0.222339 0.340802 0.000712 6 C 0.269913 -0.257004 -0.018765 -0.013621 0.000712 5.789151 7 C -0.257005 -0.004062 -0.000124 -0.000086 0.000005 0.297933 8 O -0.018766 -0.000124 0.000000 0.000000 0.000000 -0.093292 9 O -0.013620 -0.000086 0.000000 0.000000 0.000000 -0.115627 10 H 0.000712 0.000005 0.000000 0.000000 0.000000 0.014343 7 8 9 10 1 C -0.257005 -0.018766 -0.013620 0.000712 2 C -0.004062 -0.000124 -0.000086 0.000005 3 O -0.000124 0.000000 0.000000 0.000000 4 O -0.000086 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.297933 -0.093292 -0.115627 0.014343 7 C 4.628869 0.614066 0.325239 -0.011642 8 O 0.614066 7.982614 -0.081911 0.008805 9 O 0.325239 -0.081911 8.209975 0.222340 10 H -0.011642 0.008805 0.222340 0.340802 Mulliken atomic charges: 1 1 C 0.126258 2 C 0.406812 3 O -0.411391 4 O -0.546310 5 H 0.424634 6 C 0.126257 7 C 0.406809 8 O -0.411392 9 O -0.546310 10 H 0.424634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126258 2 C 0.406812 3 O -0.411391 4 O -0.121676 5 H 0.000000 6 C 0.126257 7 C 0.406809 8 O -0.411392 9 O -0.121676 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.239275 2 C 1.413578 3 O -0.752098 4 O -0.736264 5 H 0.314063 6 C -0.239283 7 C 1.413575 8 O -0.752100 9 O -0.736259 10 H 0.314063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239275 2 C 1.413578 3 O -0.752098 4 O -0.422200 5 H 0.000000 6 C -0.239283 7 C 1.413575 8 O -0.752100 9 O -0.422197 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 1.7734 Tot= 1.7734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8683 YY= -46.2868 ZZ= -45.9560 XY= 7.8943 XZ= -0.0005 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8354 YY= -5.5831 ZZ= -5.2523 XY= 7.8943 XZ= -0.0005 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= 0.0013 ZZZ= 0.7705 XYY= 0.0003 XXY= 0.0059 XXZ= 30.7963 XZZ= 0.0009 YZZ= 0.0000 YYZ= 1.4202 XYZ= -8.7526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.9383 YYYY= -126.7520 ZZZZ= -122.6422 XXXY= 122.9187 XXXZ= -0.0117 YYYX= 5.0732 YYYZ= 0.0000 ZZZX= -0.0022 ZZZY= 0.0005 XXYY= -246.1382 XXZZ= -242.6958 YYZZ= -43.2181 XXYZ= 0.0024 YYXZ= 0.0007 ZZXY= 4.9184 N-N= 3.123120704267D+02 E-N=-1.690109828623D+03 KE= 4.505292505106D+02 Exact polarizability: 91.464 -2.565 33.115 0.000 0.000 32.539 Approx polarizability: 140.654 -12.840 56.876 0.002 -0.001 55.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263706 -0.000030063 0.000076059 2 6 0.000458619 0.001100947 -0.001818975 3 8 0.000211504 -0.000386734 0.001018618 4 8 -0.000680282 -0.000629127 0.001338112 5 1 0.000145793 -0.000059500 -0.000612140 6 6 0.000262681 0.000028735 0.000074064 7 6 -0.000457085 -0.001091515 -0.001826803 8 8 -0.000211980 0.000382517 0.001022527 9 8 0.000680171 0.000624885 0.001340295 10 1 -0.000145715 0.000059855 -0.000611756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826803 RMS 0.000778590 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. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3120704267 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 The nuclear repulsion energy is now 312.3120704267 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) = -454.461243758 A.U. after 9 cycles Convg = 0.7787D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 124 NOA= 29 NOB= 29 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.16902353D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 52.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22281 -19.22281 -19.16967 -19.16967 -10.36524 Alpha occ. eigenvalues -- -10.36524 -10.24425 -10.24194 -1.13372 -1.13346 Alpha occ. eigenvalues -- -1.04516 -1.04511 -0.81626 -0.73418 -0.67576 Alpha occ. eigenvalues -- -0.58020 -0.55506 -0.50532 -0.50494 -0.47553 Alpha occ. eigenvalues -- -0.47537 -0.43261 -0.42777 -0.34809 -0.34795 Alpha occ. eigenvalues -- -0.33333 -0.33096 -0.30236 -0.30042 Alpha virt. eigenvalues -- -0.06577 -0.06422 0.05826 0.05993 0.10030 Alpha virt. eigenvalues -- 0.10150 0.17156 0.21914 0.25450 0.28251 Alpha virt. eigenvalues -- 0.36651 0.37597 0.48501 0.48646 0.52160 Alpha virt. eigenvalues -- 0.52875 0.55407 0.55419 0.60514 0.60548 Alpha virt. eigenvalues -- 0.64488 0.64553 0.71976 0.73534 0.77507 Alpha virt. eigenvalues -- 0.77753 0.81811 0.85093 0.87368 0.87386 Alpha virt. eigenvalues -- 0.89247 0.89302 0.91663 0.91880 0.95001 Alpha virt. eigenvalues -- 0.99101 1.03864 1.04341 1.07306 1.09993 Alpha virt. eigenvalues -- 1.25831 1.29297 1.34177 1.35165 1.37154 Alpha virt. eigenvalues -- 1.37198 1.44092 1.50792 1.52039 1.54082 Alpha virt. eigenvalues -- 1.60081 1.64812 1.65960 1.70712 1.71617 Alpha virt. eigenvalues -- 1.75669 1.75783 1.76162 1.83014 1.83158 Alpha virt. eigenvalues -- 1.86407 1.86516 1.88558 1.89667 1.91400 Alpha virt. eigenvalues -- 1.94638 1.99351 2.12939 2.17932 2.19550 Alpha virt. eigenvalues -- 2.21133 2.35709 2.39232 2.46225 2.51556 Alpha virt. eigenvalues -- 2.55860 2.63286 2.63417 2.70752 2.72075 Alpha virt. eigenvalues -- 2.84068 2.91247 2.94377 3.06053 3.09097 Alpha virt. eigenvalues -- 3.11132 3.51773 3.80200 3.80774 3.97518 Alpha virt. eigenvalues -- 4.05568 4.22404 4.25631 4.58510 4.92351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785784 0.297765 -0.093867 -0.116272 0.014421 0.273298 2 C 0.297765 4.623193 0.612415 0.331731 -0.011638 -0.256015 3 O -0.093867 0.612415 7.996625 -0.081990 0.008392 -0.018769 4 O -0.116272 0.331731 -0.081990 8.195353 0.222929 -0.014008 5 H 0.014421 -0.011638 0.008392 0.222929 0.338546 0.000725 6 C 0.273298 -0.256015 -0.018769 -0.014008 0.000725 5.785772 7 C -0.256019 -0.004021 -0.000125 -0.000087 0.000005 0.297766 8 O -0.018770 -0.000125 0.000000 0.000000 0.000000 -0.093866 9 O -0.014006 -0.000087 0.000000 0.000000 0.000000 -0.116271 10 H 0.000725 0.000005 0.000000 0.000000 0.000000 0.014421 7 8 9 10 1 C -0.256019 -0.018770 -0.014006 0.000725 2 C -0.004021 -0.000125 -0.000087 0.000005 3 O -0.000125 0.000000 0.000000 0.000000 4 O -0.000087 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 6 C 0.297766 -0.093866 -0.116271 0.014421 7 C 4.623200 0.612414 0.331731 -0.011640 8 O 0.612414 7.996626 -0.081990 0.008392 9 O 0.331731 -0.081990 8.195352 0.222930 10 H -0.011640 0.008392 0.222930 0.338547 Mulliken atomic charges: 1 1 C 0.126940 2 C 0.406778 3 O -0.422682 4 O -0.537657 5 H 0.426620 6 C 0.126946 7 C 0.406775 8 O -0.422681 9 O -0.537659 10 H 0.426620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126940 2 C 0.406778 3 O -0.422682 4 O -0.111037 5 H 0.000000 6 C 0.126946 7 C 0.406775 8 O -0.422681 9 O -0.111039 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.239174 2 C 1.418354 3 O -0.766622 4 O -0.729860 5 H 0.317304 6 C -0.239176 7 C 1.418351 8 O -0.766622 9 O -0.729856 10 H 0.317302 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239174 2 C 1.418354 3 O -0.766622 4 O -0.412556 5 H 0.000000 6 C -0.239176 7 C 1.418351 8 O -0.766622 9 O -0.412554 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1330.2194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 2.0861 Tot= 2.0861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8526 YY= -46.2947 ZZ= -45.9750 XY= 8.2228 XZ= -0.0006 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8549 YY= -5.5873 ZZ= -5.2676 XY= 8.2228 XZ= -0.0006 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= 0.0013 ZZZ= 1.3683 XYY= 0.0003 XXY= 0.0060 XXZ= 32.7497 XZZ= 0.0009 YZZ= 0.0000 YYZ= 1.6821 XYZ= -8.7932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.6515 YYYY= -126.7768 ZZZZ= -122.6946 XXXY= 125.9919 XXXZ= -0.0122 YYYX= 5.6905 YYYZ= 0.0000 ZZZX= -0.0024 ZZZY= 0.0005 XXYY= -246.1667 XXZZ= -242.7669 YYZZ= -43.2397 XXYZ= 0.0024 YYXZ= 0.0007 ZZXY= 5.5777 N-N= 3.123120704267D+02 E-N=-1.690115988682D+03 KE= 4.505275051096D+02 Exact polarizability: 91.277 -2.480 33.146 0.000 0.000 32.559 Approx polarizability: 140.176 -12.432 56.911 0.002 -0.001 55.252 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140729 0.000019046 -0.000083076 2 6 0.000094880 -0.001347174 0.002085309 3 8 -0.000492984 0.000674826 -0.001324695 4 8 0.000553088 0.000595037 -0.001289521 5 1 -0.000048216 0.000054409 0.000613676 6 6 0.000139879 -0.000020399 -0.000085094 7 6 -0.000093624 0.001356624 0.002076598 8 8 0.000492357 -0.000678810 -0.001320386 9 8 -0.000552931 -0.000599524 -0.001286898 10 1 0.000048278 -0.000054034 0.000614086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085309 RMS 0.000869796 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1802101020D-03 Isotropic polarizability= 52.36 Bohr**3. 1 2 3 1 0.913891D+02 2 -0.252300D+01 0.331306D+02 3 0.366652D-03 -0.544791D-04 0.325491D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.1103760519D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 6 D= 1.8504573542D-03 Max difference in off-diagonal hyperpolarizabilities= 7.6208756738D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.995639D-02 K= 2 block: 1 2 1 0.140451D-01 2 -0.699240D-03 -0.664156D-02 K= 3 block: 1 2 3 1 0.496118D+02 2 -0.226054D+02 -0.803073D+01 3 0.376936D-02 -0.359418D-03 -0.517757D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.1117 -3.6585 -3.3736 -0.0011 -0.0009 -0.0005 Low frequencies --- 33.8836 93.0933 93.9481 Diagonal vibrational polarizability: 33.3635739 18.1535010 59.0216124 Diagonal vibrational hyperpolarizability: 0.0112674 -0.0751300 1281.5503292 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 -- 33.8823 93.0914 93.9467 Red. masses -- 11.9934 8.4513 8.4114 Frc consts -- 0.0081 0.0432 0.0437 IR Inten -- 1.7432 3.2604 0.7183 Raman Activ -- 2.8873 1.0067 1.0404 Depolar (P) -- 0.7500 0.7500 0.7189 Depolar (U) -- 0.8571 0.8571 0.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.37 0.02 0.00 0.02 -0.37 2 6 0.00 0.02 0.02 0.02 -0.04 0.05 -0.01 0.05 -0.04 3 8 0.01 0.30 0.30 0.23 0.15 0.06 -0.22 0.06 0.15 4 8 -0.01 -0.30 -0.31 -0.22 0.13 0.05 0.23 0.04 0.13 5 1 -0.01 -0.25 -0.26 -0.19 0.42 0.06 0.20 0.06 0.42 6 6 0.00 0.00 0.01 0.00 -0.37 -0.02 0.00 -0.02 -0.37 7 6 0.00 -0.02 0.02 0.02 -0.04 -0.05 0.01 -0.05 -0.04 8 8 -0.01 -0.30 0.30 0.23 0.15 -0.06 0.22 -0.06 0.15 9 8 0.01 0.30 -0.31 -0.22 0.13 -0.05 -0.23 -0.04 0.13 10 1 0.01 0.25 -0.26 -0.19 0.42 -0.06 -0.20 -0.06 0.42 4 5 6 A A A Frequencies -- 266.6280 269.3001 355.9076 Red. masses -- 7.6904 7.7167 10.2192 Frc consts -- 0.3221 0.3297 0.7627 IR Inten -- 0.3705 3.0852 2.8599 Raman Activ -- 2.7997 2.1456 1.5924 Depolar (P) -- 0.6029 0.7500 0.5630 Depolar (U) -- 0.7523 0.8571 0.7204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.36 0.21 0.01 0.21 0.36 0.03 -0.05 0.00 2 6 0.00 0.19 0.01 0.01 0.01 0.19 0.20 -0.02 -0.01 3 8 -0.14 -0.02 -0.09 0.16 -0.09 -0.03 0.38 0.06 -0.06 4 8 0.19 -0.01 -0.06 -0.17 -0.06 -0.01 0.34 -0.05 0.05 5 1 0.16 -0.39 -0.20 -0.15 -0.21 -0.39 0.31 -0.18 0.23 6 6 -0.01 -0.36 0.21 0.01 0.21 -0.36 -0.03 0.05 0.00 7 6 0.00 -0.19 0.01 0.01 0.01 -0.19 -0.20 0.02 -0.01 8 8 0.14 0.02 -0.09 0.16 -0.09 0.03 -0.38 -0.06 -0.06 9 8 -0.19 0.01 -0.06 -0.17 -0.06 0.01 -0.34 0.05 0.05 10 1 -0.16 0.39 -0.20 -0.15 -0.21 0.39 -0.31 0.18 0.23 7 8 9 A A A Frequencies -- 568.3441 593.5331 603.3730 Red. masses -- 4.2473 2.6913 1.9565 Frc consts -- 0.8083 0.5586 0.4197 IR Inten -- 98.7285 42.7987 62.5434 Raman Activ -- 2.2876 0.6084 4.0213 Depolar (P) -- 0.7500 0.1614 0.7500 Depolar (U) -- 0.8571 0.2779 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.12 -0.15 -0.01 -0.14 0.16 -0.06 0.10 -0.04 2 6 0.11 -0.08 0.01 -0.03 -0.01 -0.10 -0.04 -0.06 -0.02 3 8 -0.04 -0.11 0.12 -0.08 0.04 -0.02 0.09 0.03 -0.03 4 8 -0.14 0.04 -0.05 0.07 0.01 -0.05 -0.01 -0.08 0.03 5 1 -0.07 0.59 -0.15 0.05 0.38 0.53 -0.02 0.34 0.59 6 6 0.14 0.12 0.15 0.01 0.14 0.16 -0.06 0.10 0.04 7 6 0.11 -0.08 -0.01 0.03 0.01 -0.10 -0.04 -0.06 0.02 8 8 -0.04 -0.11 -0.12 0.08 -0.04 -0.02 0.09 0.03 0.03 9 8 -0.14 0.04 0.05 -0.07 -0.01 -0.05 -0.01 -0.08 -0.03 10 1 -0.07 0.59 0.15 -0.05 -0.38 0.53 -0.02 0.34 -0.59 10 11 12 A A A Frequencies -- 625.4637 627.8569 732.5465 Red. masses -- 1.8176 2.5633 3.8744 Frc consts -- 0.4189 0.5953 1.2250 IR Inten -- 53.8672 63.1166 8.8216 Raman Activ -- 14.7763 10.3170 6.4020 Depolar (P) -- 0.7185 0.7500 0.0726 Depolar (U) -- 0.8362 0.8571 0.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.03 0.04 -0.06 0.19 0.03 -0.02 0.02 2 6 -0.02 0.05 0.00 0.03 0.02 -0.04 0.19 -0.03 0.01 3 8 -0.04 0.02 -0.01 -0.09 -0.02 0.01 -0.03 -0.13 0.13 4 8 0.04 0.05 0.02 0.04 0.02 -0.09 0.04 0.13 -0.12 5 1 0.02 -0.53 -0.43 0.05 0.52 0.41 0.11 0.42 -0.45 6 6 0.00 0.16 0.03 0.04 -0.06 -0.19 -0.03 0.02 0.02 7 6 0.02 -0.05 0.00 0.03 0.02 0.04 -0.19 0.03 0.01 8 8 0.04 -0.02 -0.01 -0.09 -0.02 -0.01 0.03 0.13 0.13 9 8 -0.04 -0.05 0.02 0.04 0.02 0.09 -0.04 -0.13 -0.12 10 1 -0.02 0.53 -0.43 0.04 0.52 -0.41 -0.11 -0.42 -0.45 13 14 15 A A A Frequencies -- 764.3136 766.1061 987.8268 Red. masses -- 8.1069 7.8299 8.1391 Frc consts -- 2.7903 2.7076 4.6794 IR Inten -- 48.4343 50.9644 8.7458 Raman Activ -- 1.2736 1.2190 2.2578 Depolar (P) -- 0.7500 0.7475 0.7500 Depolar (U) -- 0.8571 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.17 0.00 0.16 0.09 0.39 -0.02 0.01 2 6 0.01 0.33 0.35 -0.01 -0.33 -0.34 -0.04 0.09 -0.08 3 8 0.00 -0.10 -0.10 0.01 0.10 0.10 -0.11 0.12 -0.12 4 8 0.00 -0.10 -0.10 0.00 0.09 0.10 -0.15 -0.16 0.16 5 1 0.00 0.31 0.31 -0.01 -0.33 -0.31 -0.18 -0.30 0.30 6 6 0.00 -0.09 0.17 0.00 -0.16 0.09 0.39 -0.02 -0.01 7 6 0.01 0.33 -0.35 0.01 0.33 -0.34 -0.04 0.09 0.08 8 8 0.00 -0.10 0.10 -0.01 -0.10 0.10 -0.11 0.12 0.12 9 8 0.00 -0.10 0.10 0.00 -0.09 0.10 -0.15 -0.16 -0.16 10 1 0.00 0.31 -0.31 0.01 0.33 -0.31 -0.18 -0.30 -0.30 16 17 18 A A A Frequencies -- 1192.6745 1198.6359 1380.1658 Red. masses -- 2.7089 2.1209 2.3069 Frc consts -- 2.2703 1.7953 2.5891 IR Inten -- 173.7365 648.0719 10.7438 Raman Activ -- 13.7363 1.6292 7.3006 Depolar (P) -- 0.1001 0.7500 0.4003 Depolar (U) -- 0.1819 0.8571 0.5718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.08 0.01 -0.02 -0.03 0.00 0.00 2 6 0.13 0.07 -0.07 -0.11 -0.05 0.05 -0.18 -0.09 0.09 3 8 -0.05 0.05 -0.05 0.03 -0.04 0.04 0.01 0.03 -0.03 4 8 -0.03 -0.12 0.12 0.00 0.09 -0.09 0.08 0.01 -0.01 5 1 0.08 0.47 -0.46 -0.11 -0.48 0.47 0.16 0.46 -0.45 6 6 -0.01 0.02 0.01 0.08 0.01 0.02 0.03 0.00 0.00 7 6 -0.13 -0.07 -0.07 -0.11 -0.05 -0.05 0.18 0.09 0.09 8 8 0.05 -0.05 -0.05 0.03 -0.04 -0.04 -0.01 -0.03 -0.03 9 8 0.03 0.12 0.12 0.00 0.09 0.09 -0.08 -0.01 -0.01 10 1 -0.08 -0.47 -0.46 -0.11 -0.48 -0.47 -0.16 -0.46 -0.45 19 20 21 A A A Frequencies -- 1408.0831 1822.5790 1824.5795 Red. masses -- 2.8703 10.6271 10.4944 Frc consts -- 3.3530 20.7987 20.5841 IR Inten -- 347.9184 249.3959 418.0592 Raman Activ -- 1.6202 90.7904 10.7573 Depolar (P) -- 0.7500 0.2074 0.7500 Depolar (U) -- 0.8571 0.3436 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.04 0.01 -0.01 0.04 -0.01 0.01 2 6 0.21 0.10 -0.10 0.28 -0.32 0.31 -0.28 0.32 -0.30 3 8 0.00 -0.04 0.04 -0.18 0.21 -0.20 0.17 -0.20 0.20 4 8 -0.08 -0.01 0.01 -0.01 0.04 -0.04 0.01 -0.04 0.04 5 1 -0.15 -0.45 0.44 -0.05 -0.23 0.23 0.05 0.23 -0.23 6 6 -0.09 0.00 0.00 -0.04 -0.01 -0.01 0.04 -0.01 -0.01 7 6 0.21 0.10 0.10 -0.28 0.32 0.31 -0.28 0.32 0.30 8 8 0.00 -0.04 -0.04 0.18 -0.21 -0.20 0.17 -0.20 -0.20 9 8 -0.08 -0.01 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.04 10 1 -0.15 -0.45 -0.44 0.05 0.23 0.23 0.05 0.23 0.23 22 23 24 A A A Frequencies -- 2347.4000 3679.6225 3680.1805 Red. masses -- 11.9875 1.0637 1.0638 Frc consts -- 38.9181 8.4853 8.4890 IR Inten -- 0.2427 189.7553 2.9724 Raman Activ -- 426.6347 13.8089 318.1408 Depolar (P) -- 0.3155 0.7499 0.2907 Depolar (U) -- 0.4796 0.8571 0.4504 Atom AN X Y Z X Y Z X Y Z 1 6 0.70 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 5 1 0.00 0.02 -0.02 -0.70 0.07 -0.06 0.70 -0.07 0.06 6 6 -0.70 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 10 1 0.00 -0.02 -0.02 -0.70 0.07 0.06 -0.70 0.07 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 113.99531 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 301.059342226.459992232.95688 X 0.99996 0.00878 0.00000 Y -0.00878 0.99996 0.00005 Z 0.00000 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28770 0.03890 0.03879 Rotational constants (GHZ): 5.99464 0.81059 0.80823 Zero-point vibrational energy 155012.3 (Joules/Mol) 37.04884 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.75 133.94 135.17 383.62 387.46 (Kelvin) 512.07 817.72 853.96 868.12 899.90 903.34 1053.97 1099.68 1102.25 1421.26 1715.99 1724.57 1985.75 2025.92 2622.28 2625.16 3377.38 5294.15 5294.95 Zero-point correction= 0.059041 (Hartree/Particle) Thermal correction to Energy= 0.066676 Thermal correction to Enthalpy= 0.067620 Thermal correction to Gibbs Free Energy= 0.025231 Sum of electronic and zero-point Energies= -454.400710 Sum of electronic and thermal Energies= -454.393075 Sum of electronic and thermal Enthalpies= -454.392131 Sum of electronic and thermal Free Energies= -454.434519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.840 25.260 89.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.109 Rotational 0.889 2.981 28.794 Vibrational 40.062 19.299 20.312 Vibration 1 0.594 1.983 5.588 Vibration 2 0.602 1.954 3.594 Vibration 3 0.603 1.954 3.576 Vibration 4 0.672 1.734 1.618 Vibration 5 0.674 1.730 1.601 Vibration 6 0.731 1.563 1.140 Vibration 7 0.924 1.100 0.507 Vibration 8 0.951 1.046 0.461 Vibration 9 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.247952D-11 -11.605633 -26.722957 Total V=0 0.355897D+16 15.551324 35.808248 Vib (Bot) 0.118348D-24 -24.926838 -57.396166 Vib (Bot) 1 0.610921D+01 0.785985 1.809798 Vib (Bot) 2 0.220743D+01 0.343887 0.791828 Vib (Bot) 3 0.218699D+01 0.339847 0.782527 Vib (Bot) 4 0.726075D+00 -0.139018 -0.320102 Vib (Bot) 5 0.717900D+00 -0.143936 -0.331426 Vib (Bot) 6 0.516393D+00 -0.287020 -0.660887 Vib (Bot) 7 0.271239D+00 -0.566648 -1.304755 Vib (Bot) 8 0.253250D+00 -0.596451 -1.373380 Vib (Bot) 9 0.246616D+00 -0.607979 -1.399922 Vib (V=0) 0.169871D+03 2.230119 5.135038 Vib (V=0) 1 0.662964D+01 0.821490 1.891550 Vib (V=0) 2 0.276335D+01 0.441435 1.016443 Vib (V=0) 3 0.274342D+01 0.438292 1.009206 Vib (V=0) 4 0.138158D+01 0.140376 0.323229 Vib (V=0) 5 0.137486D+01 0.138258 0.318352 Vib (V=0) 6 0.121879D+01 0.085930 0.197860 Vib (V=0) 7 0.106883D+01 0.028910 0.066567 Vib (V=0) 8 0.106048D+01 0.025502 0.058720 Vib (V=0) 9 0.105751D+01 0.024285 0.055919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478394D+08 7.679786 17.683360 Rotational 0.437945D+06 5.641420 12.989850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011620 0.000015129 0.000199908 2 6 -0.000163226 -0.000021734 -0.000283560 3 8 0.000192598 0.000010874 0.000148821 4 8 -0.000026721 0.000000789 0.000062806 5 1 0.000000728 -0.000000204 -0.000050051 6 6 0.000017860 -0.000006649 -0.000199003 7 6 -0.000006193 -0.000167396 0.000281051 8 8 -0.000000233 0.000194260 -0.000146579 9 8 -0.000002465 -0.000024741 -0.000063397 10 1 -0.000000728 -0.000000328 0.000050004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283560 RMS 0.000119408 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000015( 11) 0.000200( 21) 2 C -0.000163( 2) -0.000022( 12) -0.000284( 22) 3 O 0.000193( 3) 0.000011( 13) 0.000149( 23) 4 O -0.000027( 4) 0.000001( 14) 0.000063( 24) 5 H 0.000001( 5) 0.000000( 15) -0.000050( 25) 6 C 0.000018( 6) -0.000007( 16) -0.000199( 26) 7 C -0.000006( 7) -0.000167( 17) 0.000281( 27) 8 O 0.000000( 8) 0.000194( 18) -0.000147( 28) 9 O -0.000002( 9) -0.000025( 19) -0.000063( 29) 10 H -0.000001( 10) 0.000000( 20) 0.000050( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000283560 RMS 0.000119408 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 --- 0.00053 0.00282 0.00296 0.01770 0.01819 Eigenvalues --- 0.04387 0.04549 0.05307 0.05418 0.06646 Eigenvalues --- 0.16829 0.17558 0.26282 0.27176 0.27262 Eigenvalues --- 0.45356 0.56262 0.73426 0.77563 1.01071 Eigenvalues --- 1.06744 1.67475 1.67705 2.50237 Angle between quadratic step and forces= 85.92 degrees. Linear search not attempted -- first point. TrRot= 0.000176 0.000156 0.000015 -0.000010 -0.000042 -0.000010 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04017 -0.00001 0.00000 0.00061 0.00074 -0.03943 Y1 0.06236 0.00002 0.00000 0.00054 0.00070 0.06306 Z1 1.14149 0.00020 0.00000 0.00005 0.00007 1.14156 X2 -0.00459 -0.00016 0.00000 -0.00001 0.00001 -0.00458 Y2 0.15846 -0.00002 0.00000 0.00036 0.00052 0.15898 Z2 3.87685 -0.00028 0.00000 -0.00037 -0.00036 3.87649 X3 1.91286 0.00019 0.00000 -0.00016 -0.00020 1.91266 Y3 0.21166 0.00001 0.00000 0.00284 0.00296 0.21462 Z3 5.12211 0.00015 0.00000 0.00033 0.00043 5.12253 X4 -2.36183 -0.00003 0.00000 -0.00019 -0.00022 -2.36204 Y4 0.17766 0.00000 0.00000 -0.00281 -0.00260 0.17505 Z4 4.84472 0.00006 0.00000 -0.00057 -0.00065 4.84406 X5 -2.16600 0.00000 0.00000 -0.00027 -0.00037 -2.16637 Y5 0.24359 0.00000 0.00000 -0.00250 -0.00230 0.24128 Z5 6.67928 -0.00005 0.00000 -0.00067 -0.00075 6.67853 X6 0.07458 0.00002 0.00000 0.00080 0.00102 0.07560 Y6 -0.02630 -0.00001 0.00000 0.00048 0.00064 -0.02566 Z6 -1.14116 -0.00020 0.00000 -0.00002 0.00000 -1.14116 X7 0.19619 -0.00001 0.00000 0.00045 0.00079 0.19698 Y7 0.04008 -0.00017 0.00000 -0.00001 0.00014 0.04021 Z7 -3.87493 0.00028 0.00000 0.00040 0.00042 -3.87451 X8 0.19441 0.00000 0.00000 0.00269 0.00312 0.19753 Y8 1.97061 0.00019 0.00000 0.00000 0.00015 1.97075 Z8 -5.10095 -0.00015 0.00000 -0.00018 -0.00016 -5.10111 X9 0.30770 0.00000 0.00000 -0.00286 -0.00252 0.30518 Y9 -2.30522 -0.00002 0.00000 -0.00025 -0.00010 -2.30532 Z9 -4.86533 -0.00006 0.00000 0.00042 0.00045 -4.86488 X10 0.38482 0.00000 0.00000 -0.00279 -0.00237 0.38245 Y10 -2.08879 0.00000 0.00000 -0.00024 -0.00009 -2.08888 Z10 -6.69714 0.00005 0.00000 0.00053 0.00056 -6.69658 Item Value Threshold Converged? 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 25 minutes 15.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 20:36:51 2010.