Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- Dimethylnitramine ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.79645 0.00542 0.10598 N 0.58631 0.00844 0.16831 O -1.35595 1.10093 0.04255 O -1.35609 -1.09085 0.15302 C 1.2294 -1.2717 -0.10484 H 1.10276 -1.58614 -1.14996 H 0.81022 -2.0375 0.54617 H 2.29309 -1.1542 0.11145 C 1.22965 1.25451 -0.23217 H 0.81051 2.08198 0.33842 H 1.1032 1.46221 -1.30364 H 2.2933 1.15921 -0.00501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.796454 0.005415 0.105980 2 7 0 0.586307 0.008442 0.168309 3 8 0 -1.355949 1.100929 0.042549 4 8 0 -1.356093 -1.090852 0.153021 5 6 0 1.229397 -1.271701 -0.104836 6 1 0 1.102763 -1.586138 -1.149958 7 1 0 0.810221 -2.037498 0.546167 8 1 0 2.293094 -1.154201 0.111449 9 6 0 1.229647 1.254506 -0.232167 10 1 0 0.810514 2.081977 0.338422 11 1 0 1.103199 1.462207 -1.303642 12 1 0 2.293299 1.159205 -0.005006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.384169 0.000000 3 O 1.231750 2.231973 0.000000 4 O 1.231751 2.231950 2.194563 0.000000 5 C 2.404068 1.458403 3.512137 2.604602 0.000000 6 H 2.778029 2.132425 3.832448 2.826487 1.098720 7 H 2.636032 2.092555 3.846512 2.396585 1.089017 8 H 3.300007 2.065936 4.290206 3.649973 1.091804 9 C 2.404092 1.458404 2.604681 3.512139 2.529414 10 H 2.635998 2.092547 2.396572 3.846479 3.408680 11 H 2.778122 2.132428 2.826687 3.832505 2.987862 12 H 3.300018 2.065941 3.650022 4.290197 2.655402 6 7 8 9 10 6 H 0.000000 7 H 1.779367 0.000000 8 H 1.787346 1.779917 0.000000 9 C 2.987925 3.408667 2.655345 0.000000 10 H 3.969351 4.124711 3.566848 1.089015 0.000000 11 H 3.052217 3.969329 3.203736 1.098722 1.779369 12 H 3.203935 3.566823 2.316335 1.091805 1.779916 11 12 11 H 0.000000 12 H 1.787346 0.000000 Stoichiometry C2H6N2O2 Framework group C1[X(C2H6N2O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.802956 -0.000016 -0.029363 2 7 0 0.567476 -0.000002 -0.223890 3 8 0 -1.359172 -1.097294 0.032388 4 8 0 -1.359158 1.097270 0.032385 5 6 0 1.239995 1.264723 0.050208 6 1 0 1.215429 1.526161 1.117088 7 1 0 0.764234 2.062350 -0.518476 8 1 0 2.277544 1.158182 -0.272555 9 6 0 1.240062 -1.264691 0.050207 10 1 0 0.764240 -2.062361 -0.518360 11 1 0 1.215648 -1.526056 1.117110 12 1 0 2.277568 -1.158153 -0.272703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2164767 3.9678382 2.3371350 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.517366082977 -0.000030043705 -0.055488497262 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -1.517366082977 -0.000030043705 -0.055488497262 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -1.517366082977 -0.000030043705 -0.055488497262 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.517366082977 -0.000030043705 -0.055488497262 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 1.072373771891 -0.000003085429 -0.423091154925 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 1.072373771891 -0.000003085429 -0.423091154925 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 1.072373771891 -0.000003085429 -0.423091154925 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 1.072373771891 -0.000003085429 -0.423091154925 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.568463709580 -2.073584368742 0.061203971459 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 -2.568463709580 -2.073584368742 0.061203971459 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 -2.568463709580 -2.073584368742 0.061203971459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.568463709580 -2.073584368742 0.061203971459 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -2.568436947252 2.073539241241 0.061198217293 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 -2.568436947252 2.073539241241 0.061198217293 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 -2.568436947252 2.073539241241 0.061198217293 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -2.568436947252 2.073539241241 0.061198217293 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.343250044139 2.389979757550 0.094879298577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.343250044139 2.389979757550 0.094879298577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.343250044139 2.389979757550 0.094879298577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.343250044139 2.389979757550 0.094879298577 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.296828426580 2.884025831710 2.110990457522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 2.296828426580 2.884025831710 2.110990457522 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 1.444192657158 3.897276187815 -0.979778556311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 1.444192657158 3.897276187815 -0.979778556311 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.303935128807 2.188646387830 -0.515054968709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.303935128807 2.188646387830 -0.515054968709 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 2.343378278366 -2.389919413484 0.094877801836 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 C9 Shell 28 SP 3 bf 83 - 86 2.343378278366 -2.389919413484 0.094877801836 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 C9 Shell 29 SP 1 bf 87 - 90 2.343378278366 -2.389919413484 0.094877801836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 2.343378278366 -2.389919413484 0.094877801836 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.444203673687 -3.897297224401 -0.979558018845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.444203673687 -3.897297224401 -0.979558018845 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.297242331680 -2.883827875270 2.111031989165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.297242331680 -2.883827875270 2.111031989165 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.303979279324 -2.188592448145 -0.515333449993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.303979279324 -2.188592448145 -0.515333449993 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -339.656555774 A.U. after 15 cycles Convg = 0.3794D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 21 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 43.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16956 -19.16955 -14.59017 -14.41529 -10.23845 Alpha occ. eigenvalues -- -10.23844 -1.23177 -1.04916 -0.97591 -0.75248 Alpha occ. eigenvalues -- -0.74785 -0.58724 -0.55542 -0.54880 -0.52016 Alpha occ. eigenvalues -- -0.46754 -0.46115 -0.43800 -0.42892 -0.41014 Alpha occ. eigenvalues -- -0.31780 -0.30140 -0.28108 -0.27213 Alpha virt. eigenvalues -- -0.04093 0.07929 0.10236 0.12827 0.12983 Alpha virt. eigenvalues -- 0.15494 0.15892 0.16937 0.20304 0.21168 Alpha virt. eigenvalues -- 0.29355 0.35869 0.46141 0.50685 0.52936 Alpha virt. eigenvalues -- 0.53446 0.56095 0.63083 0.69233 0.69778 Alpha virt. eigenvalues -- 0.73190 0.76109 0.78830 0.81748 0.81984 Alpha virt. eigenvalues -- 0.83393 0.84744 0.89635 0.90330 0.92746 Alpha virt. eigenvalues -- 0.93369 0.95040 0.96817 1.03191 1.04609 Alpha virt. eigenvalues -- 1.06976 1.09247 1.20136 1.27983 1.31599 Alpha virt. eigenvalues -- 1.33395 1.41863 1.44251 1.61396 1.68184 Alpha virt. eigenvalues -- 1.75231 1.76973 1.77511 1.82339 1.88656 Alpha virt. eigenvalues -- 1.89971 1.94751 1.96221 2.02441 2.03900 Alpha virt. eigenvalues -- 2.04326 2.10363 2.10707 2.18263 2.21347 Alpha virt. eigenvalues -- 2.22739 2.32892 2.36688 2.49162 2.59168 Alpha virt. eigenvalues -- 2.61465 2.63416 2.71851 2.85675 2.87290 Alpha virt. eigenvalues -- 3.09086 3.10016 3.63044 3.71577 3.92069 Alpha virt. eigenvalues -- 4.00141 4.23578 4.32517 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16956 -19.16955 -14.59017 -14.41529 -10.23845 1 1 N 1S 0.00000 0.00009 0.99286 -0.00052 0.00000 2 2S 0.00004 0.00075 0.03430 0.00012 -0.00002 3 2PX -0.00001 -0.00013 -0.00009 0.00022 0.00000 4 2PY -0.00022 0.00001 0.00000 0.00000 0.00012 5 2PZ 0.00000 0.00000 -0.00005 -0.00004 0.00000 6 3S -0.00022 -0.00441 0.00261 0.00004 -0.00003 7 3PX 0.00011 0.00215 -0.00016 0.00060 0.00009 8 3PY 0.00427 -0.00021 0.00000 0.00000 -0.00291 9 3PZ -0.00001 -0.00027 0.00004 0.00003 0.00001 10 4XX 0.00001 0.00014 -0.00810 0.00003 0.00000 11 4YY -0.00005 -0.00095 -0.00790 0.00013 -0.00001 12 4ZZ 0.00001 0.00022 -0.00802 -0.00001 -0.00001 13 4XY -0.00066 0.00003 0.00000 0.00000 0.00009 14 4XZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 15 4YZ 0.00007 0.00000 0.00000 0.00000 -0.00005 16 2 N 1S 0.00000 -0.00004 0.00049 0.99269 -0.00001 17 2S 0.00000 -0.00010 0.00006 0.03480 0.00000 18 2PX 0.00000 0.00006 -0.00026 -0.00041 -0.00001 19 2PY 0.00009 0.00000 0.00000 0.00000 0.00008 20 2PZ 0.00000 -0.00004 0.00003 0.00065 0.00000 21 3S 0.00004 0.00084 0.00042 0.00339 0.00020 22 3PX 0.00003 0.00051 -0.00023 0.00070 0.00005 23 3PY -0.00131 0.00007 0.00000 0.00000 0.00016 24 3PZ 0.00001 0.00024 0.00015 -0.00044 -0.00001 25 4XX -0.00001 -0.00028 0.00012 -0.00832 -0.00003 26 4YY 0.00000 -0.00005 0.00003 -0.00838 -0.00005 27 4ZZ 0.00000 -0.00009 -0.00005 -0.00825 -0.00001 28 4XY -0.00011 0.00001 0.00000 0.00000 0.00030 29 4XZ 0.00000 0.00004 -0.00003 -0.00001 0.00000 30 4YZ -0.00004 0.00000 0.00000 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90 3PZ 0.00000 0.00000 0.00000 -0.00139 0.00000 91 4XX -0.00002 0.00000 -0.00015 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00026 0.00000 0.00000 93 4ZZ 0.00004 0.00000 0.00009 0.00000 0.00000 94 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 97 10 H 1S 0.00009 0.00001 0.00018 0.00000 0.00000 98 2S 0.00123 0.00004 0.00191 0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00014 -0.00011 0.00000 100 2S -0.00006 -0.00001 0.00085 -0.00004 0.00000 101 12 H 1S -0.00034 -0.00022 -0.00045 -0.00004 0.00000 102 2S -0.00059 0.00040 -0.00085 -0.00001 0.00002 71 72 73 74 75 71 4YY 0.00168 72 4ZZ -0.00024 0.00181 73 4XY 0.00000 0.00000 0.00138 74 4XZ 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00161 76 6 H 1S -0.00110 0.00683 0.00000 0.00000 0.00092 77 2S -0.00243 0.00602 0.00000 -0.00001 0.00029 78 7 H 1S 0.00106 -0.00021 0.00177 0.00072 0.00280 79 2S 0.00139 -0.00076 0.00030 0.00010 0.00054 80 8 H 1S -0.00101 -0.00088 0.00026 0.00142 0.00000 81 2S -0.00230 -0.00215 0.00004 0.00029 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00004 0.00004 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 89 3PY 0.00026 0.00009 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00005 0.00004 0.00000 0.00000 -0.00005 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00001 0.00000 -0.00001 76 77 78 79 80 76 6 H 1S 0.21260 77 2S 0.10460 0.14296 78 7 H 1S -0.00045 -0.00719 0.21139 79 2S -0.00630 -0.01978 0.08917 0.10437 80 8 H 1S -0.00047 -0.00701 -0.00038 -0.00430 0.21438 81 2S -0.00719 -0.01957 -0.00607 -0.01051 0.10304 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00002 0.00000 0.00010 -0.00001 84 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 85 2PY 0.00000 0.00007 0.00000 0.00037 -0.00003 86 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00006 0.00009 0.00123 -0.00034 88 3PX 0.00000 -0.00001 0.00001 0.00004 -0.00022 89 3PY 0.00014 0.00085 0.00018 0.00191 -0.00045 90 3PZ -0.00011 -0.00004 0.00000 0.00002 -0.00004 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00004 0.00000 -0.00001 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00025 0.00000 -0.00014 0.00002 99 11 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 100 2S 0.00018 0.00293 -0.00001 -0.00025 -0.00002 101 12 H 1S 0.00000 -0.00002 0.00000 0.00002 -0.00001 102 2S -0.00002 -0.00051 0.00001 0.00013 0.00023 81 82 83 84 85 81 2S 0.13264 82 9 C 1S 0.00000 2.04991 83 2S -0.00002 -0.01214 0.30938 84 2PX 0.00002 0.00000 0.00000 0.40878 85 2PY -0.00036 0.00000 0.00000 0.00000 0.36332 86 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 87 3S -0.00059 -0.03086 0.21969 0.00000 0.00000 88 3PX 0.00040 0.00000 0.00000 0.09611 0.00000 89 3PY -0.00085 0.00000 0.00000 0.00000 0.08379 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00002 -0.00144 -0.00050 0.00000 0.00000 92 4YY 0.00000 -0.00133 -0.00219 0.00000 0.00000 93 4ZZ -0.00001 -0.00148 0.00004 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00001 -0.00186 0.03088 0.02035 0.05292 98 2S 0.00013 -0.00084 0.01372 0.01021 0.02597 99 11 H 1S -0.00002 -0.00174 0.02864 0.00011 0.00467 100 2S -0.00051 -0.00063 0.01076 0.00008 0.00248 101 12 H 1S 0.00023 -0.00178 0.02907 0.09028 0.00130 102 2S 0.00130 -0.00069 0.01089 0.05311 0.00100 86 87 88 89 90 86 2PZ 0.42633 87 3S 0.00000 0.26883 88 3PX 0.00000 0.00000 0.08241 89 3PY 0.00000 0.00000 0.00000 0.06755 90 3PZ 0.11083 0.00000 0.00000 0.00000 0.09122 91 4XX 0.00000 0.00019 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00284 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00196 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.02798 0.04041 0.01158 0.03592 0.01915 98 2S 0.01489 0.01699 0.01025 0.02628 0.01529 99 11 H 1S 0.09265 0.03995 0.00002 0.00194 0.05909 100 2S 0.05510 0.01973 0.00008 0.00114 0.05347 101 12 H 1S 0.00902 0.03659 0.05398 0.00111 0.00480 102 2S 0.00558 0.01390 0.04516 0.00147 0.00443 91 92 93 94 95 91 4XX 0.00154 92 4YY -0.00014 0.00168 93 4ZZ -0.00020 -0.00024 0.00181 94 4XY 0.00000 0.00000 0.00000 0.00138 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00052 0.00106 -0.00021 0.00177 0.00071 98 2S -0.00056 0.00139 -0.00076 0.00030 0.00010 99 11 H 1S -0.00093 -0.00110 0.00683 0.00000 0.00000 100 2S -0.00249 -0.00243 0.00602 0.00000 -0.00001 101 12 H 1S 0.00605 -0.00101 -0.00088 0.00026 0.00142 102 2S 0.00535 -0.00230 -0.00215 0.00004 0.00029 96 97 98 99 100 96 4YZ 0.00161 97 10 H 1S 0.00280 0.21139 98 2S 0.00054 0.08917 0.10437 99 11 H 1S 0.00092 -0.00045 -0.00630 0.21260 100 2S 0.00029 -0.00719 -0.01978 0.10461 0.14296 101 12 H 1S 0.00000 -0.00038 -0.00430 -0.00047 -0.00701 102 2S 0.00000 -0.00607 -0.01051 -0.00719 -0.01957 101 102 101 12 H 1S 0.21438 102 2S 0.10304 0.13263 Gross orbital populations: 1 1 1 N 1S 1.99189 2 2S 0.83532 3 2PX 0.80048 4 2PY 0.82579 5 2PZ 0.76140 6 3S 0.40926 7 3PX 0.16550 8 3PY 0.02805 9 3PZ 0.39671 10 4XX 0.02982 11 4YY 0.03840 12 4ZZ -0.02293 13 4XY 0.04688 14 4XZ 0.01986 15 4YZ 0.03659 16 2 N 1S 1.99170 17 2S 0.78324 18 2PX 0.68851 19 2PY 0.79886 20 2PZ 1.01511 21 3S 0.79479 22 3PX 0.23366 23 3PY 0.29727 24 3PZ 0.62765 25 4XX 0.01576 26 4YY 0.00849 27 4ZZ -0.02389 28 4XY 0.01058 29 4XZ 0.00793 30 4YZ 0.00672 31 3 O 1S 1.99279 32 2S 0.92004 33 2PX 1.07175 34 2PY 0.85042 35 2PZ 0.91825 36 3S 1.08228 37 3PX 0.60159 38 3PY 0.40370 39 3PZ 0.57706 40 4XX -0.01078 41 4YY 0.00687 42 4ZZ -0.01197 43 4XY 0.01180 44 4XZ 0.00286 45 4YZ 0.00900 46 4 O 1S 1.99279 47 2S 0.92004 48 2PX 1.07176 49 2PY 0.85042 50 2PZ 0.91825 51 3S 1.08227 52 3PX 0.60160 53 3PY 0.40369 54 3PZ 0.57707 55 4XX -0.01078 56 4YY 0.00687 57 4ZZ -0.01197 58 4XY 0.01180 59 4XZ 0.00286 60 4YZ 0.00900 61 5 C 1S 1.99180 62 2S 0.68605 63 2PX 0.71828 64 2PY 0.65453 65 2PZ 0.74464 66 3S 0.58956 67 3PX 0.30260 68 3PY 0.22247 69 3PZ 0.35447 70 4XX 0.00534 71 4YY 0.00322 72 4ZZ 0.00721 73 4XY 0.00997 74 4XZ 0.00463 75 4YZ 0.01163 76 6 H 1S 0.52542 77 2S 0.30395 78 7 H 1S 0.52323 79 2S 0.27142 80 8 H 1S 0.52900 81 2S 0.30522 82 9 C 1S 1.99180 83 2S 0.68605 84 2PX 0.71828 85 2PY 0.65454 86 2PZ 0.74464 87 3S 0.58956 88 3PX 0.30260 89 3PY 0.22248 90 3PZ 0.35447 91 4XX 0.00534 92 4YY 0.00322 93 4ZZ 0.00721 94 4XY 0.00997 95 4XZ 0.00463 96 4YZ 0.01163 97 10 H 1S 0.52323 98 2S 0.27142 99 11 H 1S 0.52542 100 2S 0.30395 101 12 H 1S 0.52899 102 2S 0.30522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.569596 0.206570 0.336761 0.336759 -0.038422 -0.004224 2 N 0.206570 6.973751 -0.124790 -0.124795 0.270199 -0.044081 3 O 0.336761 -0.124790 8.281472 -0.092449 0.005277 0.000139 4 O 0.336759 -0.124795 -0.092449 8.281475 0.005938 0.002754 5 C -0.038422 0.270199 0.005277 0.005938 4.994900 0.374654 6 H -0.004224 -0.044081 0.000139 0.002754 0.374654 0.564769 7 H -0.004612 -0.029943 0.000064 0.009604 0.376723 -0.033731 8 H 0.003920 -0.033356 -0.000093 0.000972 0.366286 -0.034242 9 C -0.038421 0.270199 0.005936 0.005276 -0.051438 0.000852 10 H -0.004612 -0.029942 0.009607 0.000064 0.003947 -0.000263 11 H -0.004223 -0.044082 0.002752 0.000139 0.000852 0.003289 12 H 0.003920 -0.033356 0.000971 -0.000093 -0.002480 -0.000554 7 8 9 10 11 12 1 N -0.004612 0.003920 -0.038421 -0.004612 -0.004223 0.003920 2 N -0.029943 -0.033356 0.270199 -0.029942 -0.044082 -0.033356 3 O 0.000064 -0.000093 0.005936 0.009607 0.002752 0.000971 4 O 0.009604 0.000972 0.005276 0.000064 0.000139 -0.000093 5 C 0.376723 0.366286 -0.051438 0.003947 0.000852 -0.002480 6 H -0.033731 -0.034242 0.000852 -0.000263 0.003289 -0.000554 7 H 0.494112 -0.021262 0.003947 -0.000148 -0.000263 0.000157 8 H -0.021262 0.553109 -0.002479 0.000157 -0.000554 0.001760 9 C 0.003947 -0.002479 4.994907 0.376720 0.374653 0.366290 10 H -0.000148 0.000157 0.376720 0.494102 -0.033729 -0.021260 11 H -0.000263 -0.000554 0.374653 -0.033729 0.564776 -0.034245 12 H 0.000157 0.001760 0.366290 -0.021260 -0.034245 0.553102 Mulliken atomic charges: 1 1 N 0.636988 2 N -0.256374 3 O -0.425647 4 O -0.425643 5 C -0.306434 6 H 0.170638 7 H 0.205352 8 H 0.165782 9 C -0.306441 10 H 0.205356 11 H 0.170635 12 H 0.165787 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.636988 2 N -0.256374 3 O -0.425647 4 O -0.425643 5 C 0.235338 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.235338 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.283051 2 N -0.589904 3 O -0.645788 4 O -0.645786 5 C 0.303868 6 H -0.044939 7 H 0.032513 8 H 0.007770 9 C 0.303861 10 H 0.032528 11 H -0.044944 12 H 0.007769 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.283051 2 N -0.589904 3 O -0.645788 4 O -0.645786 5 C 0.299213 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.299214 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.6806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4600 Y= 0.0000 Z= 0.1708 Tot= 4.4632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9419 YY= -35.4128 ZZ= -34.6600 XY= -0.0001 XZ= 0.4386 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2704 YY= 0.2588 ZZ= 1.0116 XY= -0.0001 XZ= 0.4386 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7725 YYY= 0.0000 ZZZ= 1.4547 XYY= 5.5414 XXY= -0.0002 XXZ= -1.3751 XZZ= -3.7178 YZZ= 0.0001 YYZ= -1.3768 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6572 YYYY= -263.7748 ZZZZ= -44.5949 XXXY= -0.0003 XXXZ= -3.4221 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.3080 ZZZY= -0.0001 XXYY= -104.4423 XXZZ= -63.1121 YYZZ= -50.4810 XXYZ= 0.0001 YYXZ= 0.0624 ZZXY= -0.0001 N-N= 2.598718385074D+02 E-N=-1.313779795173D+03 KE= 3.366367124526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16956 29.03048 2 (A)--O -19.16955 29.03106 3 (A)--O -14.59017 21.96674 4 (A)--O -14.41529 21.95876 5 (A)--O -10.23845 15.88336 6 (A)--O -10.23844 15.88194 7 (A)--O -1.23177 2.44500 8 (A)--O -1.04916 2.78775 9 (A)--O -0.97591 2.07028 10 (A)--O -0.75248 1.87502 11 (A)--O -0.74785 1.49293 12 (A)--O -0.58724 2.04116 13 (A)--O -0.55542 2.16598 14 (A)--O -0.54880 1.60001 15 (A)--O -0.52016 2.13337 16 (A)--O -0.46754 1.88825 17 (A)--O -0.46115 1.26931 18 (A)--O -0.43800 1.23253 19 (A)--O -0.42892 1.04411 20 (A)--O -0.41014 1.24862 21 (A)--O -0.31780 2.37692 22 (A)--O -0.30140 2.42929 23 (A)--O -0.28108 2.57956 24 (A)--O -0.27213 1.88594 25 (A)--V -0.04093 2.77383 26 (A)--V 0.07929 0.96837 27 (A)--V 0.10236 1.49227 28 (A)--V 0.12827 2.34156 29 (A)--V 0.12983 1.15014 30 (A)--V 0.15494 1.07367 31 (A)--V 0.15892 1.25628 32 (A)--V 0.16937 1.04096 33 (A)--V 0.20304 2.60177 34 (A)--V 0.21168 1.57493 35 (A)--V 0.29355 3.44661 36 (A)--V 0.35869 2.87391 37 (A)--V 0.46141 2.00692 38 (A)--V 0.50685 2.05017 39 (A)--V 0.52936 2.01837 40 (A)--V 0.53446 3.05969 41 (A)--V 0.56095 1.79765 42 (A)--V 0.63083 2.27526 43 (A)--V 0.69233 2.12494 44 (A)--V 0.69778 2.58659 45 (A)--V 0.73190 2.61144 46 (A)--V 0.76109 2.58273 47 (A)--V 0.78830 2.57451 48 (A)--V 0.81748 2.53012 49 (A)--V 0.81984 2.68995 50 (A)--V 0.83393 2.62214 51 (A)--V 0.84744 2.72955 52 (A)--V 0.89635 2.46868 53 (A)--V 0.90330 2.79088 54 (A)--V 0.92746 2.62177 55 (A)--V 0.93369 2.77676 56 (A)--V 0.95040 2.60975 57 (A)--V 0.96817 3.29381 58 (A)--V 1.03191 2.82500 59 (A)--V 1.04609 2.91872 60 (A)--V 1.06976 2.27823 61 (A)--V 1.09247 2.90917 62 (A)--V 1.20136 2.64628 63 (A)--V 1.27983 2.46698 64 (A)--V 1.31599 2.53200 65 (A)--V 1.33395 2.65448 66 (A)--V 1.41863 2.87505 67 (A)--V 1.44251 2.80080 68 (A)--V 1.61396 2.85825 69 (A)--V 1.68184 3.10005 70 (A)--V 1.75231 3.00283 71 (A)--V 1.76973 2.92976 72 (A)--V 1.77511 2.96625 73 (A)--V 1.82339 2.96298 74 (A)--V 1.88656 3.44562 75 (A)--V 1.89971 3.42864 76 (A)--V 1.94751 3.35179 77 (A)--V 1.96221 3.35080 78 (A)--V 2.02441 3.56307 79 (A)--V 2.03900 3.40958 80 (A)--V 2.04326 3.37948 81 (A)--V 2.10363 3.49319 82 (A)--V 2.10707 3.56787 83 (A)--V 2.18263 3.61789 84 (A)--V 2.21347 3.66184 85 (A)--V 2.22739 3.65421 86 (A)--V 2.32892 3.67982 87 (A)--V 2.36688 3.82898 88 (A)--V 2.49162 4.16077 89 (A)--V 2.59168 4.10431 90 (A)--V 2.61465 4.20230 91 (A)--V 2.63416 4.37278 92 (A)--V 2.71851 4.11803 93 (A)--V 2.85675 5.00525 94 (A)--V 2.87290 5.29026 95 (A)--V 3.09086 4.99470 96 (A)--V 3.10016 5.03078 97 (A)--V 3.63044 9.48584 98 (A)--V 3.71577 10.10545 99 (A)--V 3.92069 10.44023 100 (A)--V 4.00141 10.19247 101 (A)--V 4.23578 10.25192 102 (A)--V 4.32517 10.27560 Total kinetic energy from orbitals= 3.366367124526D+02 Exact polarizability: 51.450 0.000 50.226 -0.385 0.000 29.604 Approx polarizability: 76.588 0.000 85.670 -2.703 0.000 41.729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000039723 -0.000002261 -0.000016606 2 7 0.000048586 0.000004421 0.000068751 3 8 0.000007710 -0.000031913 -0.000007692 4 8 0.000002722 0.000031584 -0.000011165 5 6 -0.000004086 -0.000033713 -0.000045221 6 1 -0.000001821 0.000005934 0.000012166 7 1 -0.000000318 0.000008836 0.000004077 8 1 -0.000001507 0.000010236 0.000012847 9 6 -0.000006327 0.000027714 -0.000049704 10 1 -0.000001091 -0.000007231 0.000005683 11 1 -0.000002025 -0.000004625 0.000012995 12 1 -0.000002120 -0.000008982 0.000013868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068751 RMS 0.000022864 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000040( 1) -0.000002( 13) -0.000017( 25) 2 N 0.000049( 2) 0.000004( 14) 0.000069( 26) 3 O 0.000008( 3) -0.000032( 15) -0.000008( 27) 4 O 0.000003( 4) 0.000032( 16) -0.000011( 28) 5 C -0.000004( 5) -0.000034( 17) -0.000045( 29) 6 H -0.000002( 6) 0.000006( 18) 0.000012( 30) 7 H 0.000000( 7) 0.000009( 19) 0.000004( 31) 8 H -0.000002( 8) 0.000010( 20) 0.000013( 32) 9 C -0.000006( 9) 0.000028( 21) -0.000050( 33) 10 H -0.000001( 10) -0.000007( 22) 0.000006( 34) 11 H -0.000002( 11) -0.000005( 23) 0.000013( 35) 12 H -0.000002( 12) -0.000009( 24) 0.000014( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000068751 RMS 0.000022864 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.653331765 A.U. after 10 cycles Convg = 0.6019D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16845 -19.16844 -14.58934 -14.41605 -10.24178 Alpha occ. eigenvalues -- -10.24177 -1.23073 -1.04795 -0.97684 -0.75403 Alpha occ. eigenvalues -- -0.75073 -0.58892 -0.55499 -0.54852 -0.52026 Alpha occ. eigenvalues -- -0.46859 -0.46318 -0.44129 -0.43241 -0.41297 Alpha occ. eigenvalues -- -0.31646 -0.29966 -0.27971 -0.27319 Alpha virt. eigenvalues -- -0.03997 0.07388 0.09976 0.12554 0.12585 Alpha virt. eigenvalues -- 0.15187 0.15459 0.16637 0.20136 0.20819 Alpha virt. eigenvalues -- 0.29461 0.35854 0.45782 0.50332 0.52801 Alpha virt. eigenvalues -- 0.53272 0.55839 0.63163 0.68930 0.69824 Alpha virt. eigenvalues -- 0.73071 0.76052 0.78624 0.81544 0.81865 Alpha virt. eigenvalues -- 0.83358 0.84839 0.89299 0.90008 0.92545 Alpha virt. eigenvalues -- 0.93007 0.94937 0.96959 1.03294 1.04755 Alpha virt. eigenvalues -- 1.07010 1.09318 1.19991 1.27925 1.31598 Alpha virt. eigenvalues -- 1.33351 1.41732 1.44275 1.61371 1.68187 Alpha virt. eigenvalues -- 1.75276 1.77048 1.77569 1.82491 1.88506 Alpha virt. eigenvalues -- 1.89777 1.94572 1.96122 2.02397 2.03832 Alpha virt. eigenvalues -- 2.04265 2.10312 2.10681 2.18058 2.21178 Alpha virt. eigenvalues -- 2.22440 2.32825 2.36462 2.49029 2.59115 Alpha virt. eigenvalues -- 2.61337 2.63361 2.71935 2.85866 2.87476 Alpha virt. eigenvalues -- 3.09207 3.10002 3.63084 3.71727 3.92262 Alpha virt. eigenvalues -- 4.00019 4.23250 4.32273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.572265 0.202635 0.336135 0.336133 -0.037825 -0.004153 2 N 0.202635 6.979025 -0.124907 -0.124912 0.270779 -0.044276 3 O 0.336135 -0.124907 8.275659 -0.092526 0.005329 0.000139 4 O 0.336133 -0.124912 -0.092526 8.275661 0.006321 0.002764 5 C -0.037825 0.270779 0.005329 0.006321 4.994107 0.374360 6 H -0.004153 -0.044276 0.000139 0.002764 0.374360 0.567175 7 H -0.004469 -0.029951 0.000066 0.009715 0.377160 -0.033568 8 H 0.003948 -0.033911 -0.000095 0.000998 0.364227 -0.035285 9 C -0.037823 0.270779 0.006319 0.005329 -0.051662 0.000863 10 H -0.004470 -0.029950 0.009719 0.000067 0.003959 -0.000267 11 H -0.004152 -0.044277 0.002763 0.000139 0.000863 0.003365 12 H 0.003947 -0.033911 0.000997 -0.000095 -0.002521 -0.000574 7 8 9 10 11 12 1 N -0.004469 0.003948 -0.037823 -0.004470 -0.004152 0.003947 2 N -0.029951 -0.033911 0.270779 -0.029950 -0.044277 -0.033911 3 O 0.000066 -0.000095 0.006319 0.009719 0.002763 0.000997 4 O 0.009715 0.000998 0.005329 0.000067 0.000139 -0.000095 5 C 0.377160 0.364227 -0.051662 0.003959 0.000863 -0.002521 6 H -0.033568 -0.035285 0.000863 -0.000267 0.003365 -0.000574 7 H 0.491167 -0.021517 0.003958 -0.000145 -0.000267 0.000159 8 H -0.021517 0.565649 -0.002521 0.000159 -0.000574 0.001730 9 C 0.003958 -0.002521 4.994114 0.377157 0.374358 0.364231 10 H -0.000145 0.000159 0.377157 0.491156 -0.033566 -0.021514 11 H -0.000267 -0.000574 0.374358 -0.033566 0.567184 -0.035288 12 H 0.000159 0.001730 0.364231 -0.021514 -0.035288 0.565642 Mulliken atomic charges: 1 1 N 0.637828 2 N -0.257124 3 O -0.419597 4 O -0.419593 5 C -0.305096 6 H 0.169455 7 H 0.207692 8 H 0.157192 9 C -0.305102 10 H 0.207697 11 H 0.169451 12 H 0.157197 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.637828 2 N -0.257124 3 O -0.419597 4 O -0.419593 5 C 0.229243 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.229243 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.281770 2 N -0.594568 3 O -0.637713 4 O -0.637711 5 C 0.306784 6 H -0.047086 7 H 0.034229 8 H 0.000183 9 C 0.306777 10 H 0.034244 11 H -0.047092 12 H 0.000182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.281770 2 N -0.594568 3 O -0.637713 4 O -0.637711 5 C 0.294110 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.294111 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.8261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2129 Y= 0.0000 Z= 0.1727 Tot= 4.2164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1314 YY= -35.3943 ZZ= -34.6848 XY= -0.0001 XZ= 0.4509 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3946 YY= 0.3425 ZZ= 1.0520 XY= -0.0001 XZ= 0.4509 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4046 YYY= 0.0000 ZZZ= 1.4348 XYY= 5.0994 XXY= -0.0002 XXZ= -1.3156 XZZ= -3.8551 YZZ= 0.0001 YYZ= -1.4227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.6779 YYYY= -263.7334 ZZZZ= -44.6812 XXXY= -0.0002 XXXZ= -3.2358 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.2918 ZZZY= -0.0001 XXYY= -104.8502 XXZZ= -63.2675 YYZZ= -50.5149 XXYZ= 0.0001 YYXZ= 0.0292 ZZXY= -0.0001 N-N= 2.598718385074D+02 E-N=-1.313736568875D+03 KE= 3.366347467494D+02 Exact polarizability: 51.436 0.000 50.298 -0.409 0.000 29.643 Approx polarizability: 76.283 0.000 86.051 -2.682 0.000 41.778 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003837147 0.000001506 0.000377360 2 7 0.001963944 -0.000001013 -0.000762289 3 8 0.001405794 0.000685397 -0.000053487 4 8 0.001400885 -0.000686106 -0.000052740 5 6 -0.000481852 -0.000389082 0.000212533 6 1 -0.000026775 0.000157044 0.000073346 7 1 -0.000144655 -0.000004340 0.000068638 8 1 0.000188442 -0.000075411 -0.000109246 9 6 -0.000483934 0.000390403 0.000214111 10 1 -0.000145517 0.000003230 0.000067919 11 1 -0.000026987 -0.000157107 0.000073127 12 1 0.000187802 0.000075479 -0.000109270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837147 RMS 0.000837810 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.659963517 A.U. after 10 cycles Convg = 0.5436D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17067 -19.17066 -14.59097 -14.41457 -10.23514 Alpha occ. eigenvalues -- -10.23513 -1.23281 -1.05036 -0.97500 -0.75097 Alpha occ. eigenvalues -- -0.74501 -0.58571 -0.55572 -0.54915 -0.52026 Alpha occ. eigenvalues -- -0.46633 -0.45910 -0.43470 -0.42545 -0.40731 Alpha occ. eigenvalues -- -0.31914 -0.30314 -0.28245 -0.27107 Alpha virt. eigenvalues -- -0.04187 0.08457 0.10497 0.13095 0.13371 Alpha virt. eigenvalues -- 0.15801 0.16300 0.17257 0.20479 0.21522 Alpha virt. eigenvalues -- 0.29252 0.35882 0.46498 0.51035 0.53066 Alpha virt. eigenvalues -- 0.53619 0.56351 0.63000 0.69529 0.69726 Alpha virt. eigenvalues -- 0.73309 0.76154 0.79033 0.81949 0.82062 Alpha virt. eigenvalues -- 0.83474 0.84650 0.89964 0.90631 0.92965 Alpha virt. eigenvalues -- 0.93742 0.95151 0.96677 1.03085 1.04466 Alpha virt. eigenvalues -- 1.06950 1.09178 1.20279 1.28039 1.31599 Alpha virt. eigenvalues -- 1.33435 1.41993 1.44232 1.61422 1.68181 Alpha virt. eigenvalues -- 1.75183 1.76896 1.77453 1.82187 1.88810 Alpha virt. eigenvalues -- 1.90164 1.94928 1.96312 2.02491 2.03969 Alpha virt. eigenvalues -- 2.04379 2.10411 2.10741 2.18463 2.21524 Alpha virt. eigenvalues -- 2.23038 2.32958 2.36912 2.49293 2.59220 Alpha virt. eigenvalues -- 2.61591 2.63474 2.71770 2.85485 2.87104 Alpha virt. eigenvalues -- 3.08965 3.10031 3.63003 3.71426 3.91875 Alpha virt. eigenvalues -- 4.00262 4.23905 4.32760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.567225 0.210333 0.337325 0.337323 -0.039003 -0.004293 2 N 0.210333 6.968709 -0.124668 -0.124673 0.269538 -0.043884 3 O 0.337325 -0.124668 8.287350 -0.092373 0.005225 0.000140 4 O 0.337323 -0.124673 -0.092373 8.287354 0.005558 0.002743 5 C -0.039003 0.269538 0.005225 0.005558 4.995981 0.374938 6 H -0.004293 -0.043884 0.000140 0.002743 0.374938 0.562359 7 H -0.004756 -0.029934 0.000061 0.009497 0.376261 -0.033895 8 H 0.003892 -0.032802 -0.000091 0.000946 0.368130 -0.033215 9 C -0.039002 0.269538 0.005556 0.005225 -0.051215 0.000839 10 H -0.004756 -0.029933 0.009500 0.000061 0.003937 -0.000259 11 H -0.004291 -0.043885 0.002742 0.000140 0.000839 0.003214 12 H 0.003891 -0.032803 0.000946 -0.000091 -0.002434 -0.000535 7 8 9 10 11 12 1 N -0.004756 0.003892 -0.039002 -0.004756 -0.004291 0.003891 2 N -0.029934 -0.032802 0.269538 -0.029933 -0.043885 -0.032803 3 O 0.000061 -0.000091 0.005556 0.009500 0.002742 0.000946 4 O 0.009497 0.000946 0.005225 0.000061 0.000140 -0.000091 5 C 0.376261 0.368130 -0.051215 0.003937 0.000839 -0.002434 6 H -0.033895 -0.033215 0.000839 -0.000259 0.003214 -0.000535 7 H 0.497060 -0.021004 0.003937 -0.000150 -0.000259 0.000155 8 H -0.021004 0.540868 -0.002434 0.000155 -0.000535 0.001786 9 C 0.003937 -0.002434 4.995988 0.376258 0.374938 0.368134 10 H -0.000150 0.000155 0.376258 0.497050 -0.033893 -0.021002 11 H -0.000259 -0.000535 0.374938 -0.033893 0.562363 -0.033218 12 H 0.000155 0.001786 0.368134 -0.021002 -0.033218 0.540861 Mulliken atomic charges: 1 1 N 0.636111 2 N -0.255537 3 O -0.431714 4 O -0.431710 5 C -0.307756 6 H 0.171847 7 H 0.203028 8 H 0.174305 9 C -0.307763 10 H 0.203032 11 H 0.171846 12 H 0.174310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.636111 2 N -0.255537 3 O -0.431714 4 O -0.431710 5 C 0.241425 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.241425 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.284094 2 N -0.584851 3 O -0.653912 4 O -0.653910 5 C 0.300867 6 H -0.042736 7 H 0.030860 8 H 0.015297 9 C 0.300860 10 H 0.030874 11 H -0.042740 12 H 0.015296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.284094 2 N -0.584851 3 O -0.653912 4 O -0.653910 5 C 0.304288 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.304291 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7071 Y= 0.0000 Z= 0.1690 Tot= 4.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7555 YY= -35.4312 ZZ= -34.6351 XY= -0.0001 XZ= 0.4269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 0.1761 ZZ= 0.9721 XY= -0.0001 XZ= 0.4269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1320 YYY= 0.0000 ZZZ= 1.4750 XYY= 5.9836 XXY= -0.0002 XXZ= -1.4331 XZZ= -3.5804 YZZ= 0.0001 YYZ= -1.3304 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6712 YYYY= -263.8159 ZZZZ= -44.5083 XXXY= -0.0003 XXXZ= -3.6041 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.3252 ZZZY= -0.0001 XXYY= -104.0399 XXZZ= -62.9588 YYZZ= -50.4468 XXYZ= 0.0001 YYXZ= 0.0966 ZZXY= -0.0001 N-N= 2.598718385074D+02 E-N=-1.313822952043D+03 KE= 3.366387082801D+02 Exact polarizability: 51.475 0.000 50.157 -0.361 0.000 29.564 Approx polarizability: 76.925 0.000 85.296 -2.725 0.000 41.681 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003765391 0.000001397 -0.000338949 2 7 -0.001865797 -0.000000913 0.000624641 3 8 -0.001414651 -0.000646879 0.000070422 4 8 -0.001419618 0.000646304 0.000071173 5 6 0.000471966 0.000453143 -0.000119516 6 1 0.000024248 -0.000168454 -0.000094375 7 1 0.000138035 -0.000013184 -0.000079079 8 1 -0.000165020 0.000057244 0.000079027 9 6 0.000469848 -0.000452031 -0.000117905 10 1 0.000137205 0.000012066 -0.000079798 11 1 0.000024001 0.000168435 -0.000094704 12 1 -0.000165608 -0.000057128 0.000079063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765391 RMS 0.000818346 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.656645448 A.U. after 10 cycles Convg = 0.3187D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16987 -19.16927 -14.59017 -14.41530 -10.24159 Alpha occ. eigenvalues -- -10.23531 -1.23178 -1.04916 -0.97592 -0.75313 Alpha occ. eigenvalues -- -0.74724 -0.58726 -0.55547 -0.54882 -0.52013 Alpha occ. eigenvalues -- -0.46761 -0.46132 -0.43830 -0.42861 -0.40990 Alpha occ. eigenvalues -- -0.31782 -0.30142 -0.28108 -0.27211 Alpha virt. eigenvalues -- -0.04093 0.07908 0.10199 0.12701 0.13114 Alpha virt. eigenvalues -- 0.15397 0.15904 0.17052 0.20312 0.21177 Alpha virt. eigenvalues -- 0.29353 0.35867 0.46139 0.50665 0.52903 Alpha virt. eigenvalues -- 0.53476 0.56117 0.63081 0.69229 0.69781 Alpha virt. eigenvalues -- 0.73185 0.76106 0.78831 0.81605 0.82096 Alpha virt. eigenvalues -- 0.83417 0.84748 0.89630 0.90313 0.92712 Alpha virt. eigenvalues -- 0.93410 0.95067 0.96813 1.03188 1.04605 Alpha virt. eigenvalues -- 1.06974 1.09260 1.20136 1.27982 1.31598 Alpha virt. eigenvalues -- 1.33395 1.41863 1.44250 1.61396 1.68183 Alpha virt. eigenvalues -- 1.75230 1.76973 1.77510 1.82339 1.88654 Alpha virt. eigenvalues -- 1.89969 1.94751 1.96222 2.02441 2.03887 Alpha virt. eigenvalues -- 2.04337 2.10362 2.10707 2.18260 2.21343 Alpha virt. eigenvalues -- 2.22743 2.32894 2.36691 2.49162 2.59168 Alpha virt. eigenvalues -- 2.61466 2.63416 2.71851 2.85662 2.87301 Alpha virt. eigenvalues -- 3.09085 3.10017 3.63043 3.71575 3.92069 Alpha virt. eigenvalues -- 4.00140 4.23572 4.32524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.569739 0.206531 0.337696 0.335737 -0.038366 -0.004223 2 N 0.206531 6.973866 -0.124189 -0.125392 0.271946 -0.044162 3 O 0.337696 -0.124189 8.272537 -0.092446 0.005313 0.000140 4 O 0.335737 -0.125392 -0.092446 8.290458 0.005962 0.002837 5 C -0.038366 0.271946 0.005313 0.005962 4.992812 0.373482 6 H -0.004223 -0.044162 0.000140 0.002837 0.373482 0.570406 7 H -0.004530 -0.030408 0.000064 0.009822 0.375909 -0.034838 8 H 0.003863 -0.033456 -0.000093 0.000981 0.366479 -0.034468 9 C -0.038490 0.268336 0.005905 0.005240 -0.051446 0.001019 10 H -0.004689 -0.029480 0.009392 0.000064 0.003949 -0.000262 11 H -0.004228 -0.043995 0.002671 0.000139 0.000690 0.003289 12 H 0.003978 -0.033253 0.000962 -0.000094 -0.002688 -0.000547 7 8 9 10 11 12 1 N -0.004530 0.003863 -0.038490 -0.004689 -0.004228 0.003978 2 N -0.030408 -0.033456 0.268336 -0.029480 -0.043995 -0.033253 3 O 0.000064 -0.000093 0.005905 0.009392 0.002671 0.000962 4 O 0.009822 0.000981 0.005240 0.000064 0.000139 -0.000094 5 C 0.375909 0.366479 -0.051446 0.003949 0.000690 -0.002688 6 H -0.034838 -0.034468 0.001019 -0.000262 0.003289 -0.000547 7 H 0.503385 -0.021635 0.003944 -0.000148 -0.000264 0.000165 8 H -0.021635 0.553986 -0.002271 0.000149 -0.000562 0.001763 9 C 0.003944 -0.002271 4.997343 0.377406 0.375762 0.366081 10 H -0.000148 0.000149 0.377406 0.485026 -0.032646 -0.020886 11 H -0.000264 -0.000562 0.375762 -0.032646 0.559230 -0.034025 12 H 0.000165 0.001763 0.366081 -0.020886 -0.034025 0.552228 Mulliken atomic charges: 1 1 N 0.636981 2 N -0.256346 3 O -0.417953 4 O -0.433309 5 C -0.304043 6 H 0.167327 7 H 0.198531 8 H 0.165262 9 C -0.308829 10 H 0.212125 11 H 0.173938 12 H 0.166316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.636981 2 N -0.256346 3 O -0.417953 4 O -0.433309 5 C 0.227078 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.243549 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.282964 2 N -0.589816 3 O -0.636078 4 O -0.655448 5 C 0.307580 6 H -0.049002 7 H 0.026767 8 H 0.006794 9 C 0.300105 10 H 0.038259 11 H -0.040894 12 H 0.008769 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.282964 2 N -0.589816 3 O -0.636078 4 O -0.655448 5 C 0.292140 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.306238 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4598 Y= -0.2412 Z= 0.1708 Tot= 4.4696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9418 YY= -35.4138 ZZ= -34.6603 XY= -0.0189 XZ= 0.4386 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2698 YY= 0.2582 ZZ= 1.0117 XY= -0.0189 XZ= 0.4386 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7719 YYY= -1.1145 ZZZ= 1.4545 XYY= 5.5406 XXY= -0.4771 XXZ= -1.3753 XZZ= -3.7182 YZZ= -0.1830 YYZ= -1.3765 XYZ= -0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6572 YYYY= -263.7856 ZZZZ= -44.5962 XXXY= -0.1066 XXXZ= -3.4225 YYYX= -0.5005 YYYZ= 0.0914 ZZZX= 1.3076 ZZZY= -0.0658 XXYY= -104.4436 XXZZ= -63.1126 YYZZ= -50.4828 XXYZ= -0.0502 YYXZ= 0.0622 ZZXY= -0.0953 N-N= 2.598718385074D+02 E-N=-1.313779654723D+03 KE= 3.366367064532D+02 Exact polarizability: 51.452 0.071 50.229 -0.384 -0.003 29.604 Approx polarizability: 76.592 0.265 85.676 -2.702 -0.016 41.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000038520 -0.002806212 0.000021662 2 7 0.000045666 0.000792138 -0.000077587 3 8 0.000562838 0.001753779 -0.000054207 4 8 -0.000556577 0.001718999 0.000072048 5 6 -0.000390038 -0.000637874 -0.000098293 6 1 0.000065021 0.000033810 0.000149736 7 1 -0.000103082 0.000017938 -0.000068028 8 1 0.000039702 -0.000124206 0.000046814 9 6 0.000394010 -0.000693221 0.000198318 10 1 0.000096383 0.000013738 0.000051882 11 1 -0.000071230 0.000035150 -0.000167283 12 1 -0.000044174 -0.000104038 -0.000075061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806212 RMS 0.000678008 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.656645462 A.U. after 10 cycles Convg = 0.3187D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16987 -19.16927 -14.59017 -14.41530 -10.24159 Alpha occ. eigenvalues -- -10.23531 -1.23178 -1.04916 -0.97592 -0.75313 Alpha occ. eigenvalues -- -0.74724 -0.58726 -0.55547 -0.54882 -0.52013 Alpha occ. eigenvalues -- -0.46761 -0.46132 -0.43830 -0.42861 -0.40990 Alpha occ. eigenvalues -- -0.31782 -0.30142 -0.28108 -0.27211 Alpha virt. eigenvalues -- -0.04093 0.07908 0.10199 0.12701 0.13114 Alpha virt. eigenvalues -- 0.15397 0.15904 0.17052 0.20312 0.21177 Alpha virt. eigenvalues -- 0.29353 0.35867 0.46139 0.50665 0.52902 Alpha virt. eigenvalues -- 0.53476 0.56117 0.63081 0.69228 0.69781 Alpha virt. eigenvalues -- 0.73185 0.76106 0.78831 0.81605 0.82096 Alpha virt. eigenvalues -- 0.83417 0.84748 0.89630 0.90313 0.92712 Alpha virt. eigenvalues -- 0.93410 0.95067 0.96813 1.03188 1.04605 Alpha virt. eigenvalues -- 1.06974 1.09260 1.20136 1.27982 1.31598 Alpha virt. eigenvalues -- 1.33395 1.41863 1.44250 1.61396 1.68183 Alpha virt. eigenvalues -- 1.75230 1.76973 1.77510 1.82339 1.88654 Alpha virt. eigenvalues -- 1.89969 1.94751 1.96222 2.02441 2.03888 Alpha virt. eigenvalues -- 2.04337 2.10362 2.10707 2.18260 2.21342 Alpha virt. eigenvalues -- 2.22744 2.32894 2.36691 2.49162 2.59168 Alpha virt. eigenvalues -- 2.61466 2.63416 2.71851 2.85662 2.87301 Alpha virt. eigenvalues -- 3.09085 3.10017 3.63043 3.71575 3.92069 Alpha virt. eigenvalues -- 4.00140 4.23572 4.32524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.569739 0.206531 0.335739 0.337694 -0.038492 -0.004229 2 N 0.206531 6.973867 -0.125387 -0.124194 0.268336 -0.043994 3 O 0.335739 -0.125387 8.290455 -0.092446 0.005240 0.000139 4 O 0.337694 -0.124194 -0.092446 8.272540 0.005907 0.002673 5 C -0.038492 0.268336 0.005240 0.005907 4.997337 0.375763 6 H -0.004229 -0.043994 0.000139 0.002673 0.375763 0.559223 7 H -0.004689 -0.029481 0.000063 0.009389 0.377409 -0.032648 8 H 0.003979 -0.033253 -0.000094 0.000962 0.366077 -0.034022 9 C -0.038364 0.271946 0.005960 0.005313 -0.051446 0.000691 10 H -0.004530 -0.030407 0.009826 0.000064 0.003945 -0.000264 11 H -0.004221 -0.044164 0.002836 0.000140 0.001018 0.003289 12 H 0.003862 -0.033456 0.000981 -0.000093 -0.002272 -0.000562 7 8 9 10 11 12 1 N -0.004689 0.003979 -0.038364 -0.004530 -0.004221 0.003862 2 N -0.029481 -0.033253 0.271946 -0.030407 -0.044164 -0.033456 3 O 0.000063 -0.000094 0.005960 0.009826 0.002836 0.000981 4 O 0.009389 0.000962 0.005313 0.000064 0.000140 -0.000093 5 C 0.377409 0.366077 -0.051446 0.003945 0.001018 -0.002272 6 H -0.032648 -0.034022 0.000691 -0.000264 0.003289 -0.000562 7 H 0.485036 -0.020888 0.003949 -0.000148 -0.000262 0.000149 8 H -0.020888 0.552235 -0.002687 0.000165 -0.000547 0.001763 9 C 0.003949 -0.002687 4.992819 0.375906 0.373481 0.366483 10 H -0.000148 0.000165 0.375906 0.503375 -0.034836 -0.021633 11 H -0.000262 -0.000547 0.373481 -0.034836 0.570412 -0.034471 12 H 0.000149 0.001763 0.366483 -0.021633 -0.034471 0.553979 Mulliken atomic charges: 1 1 N 0.636981 2 N -0.256346 3 O -0.433313 4 O -0.417950 5 C -0.308823 6 H 0.173941 7 H 0.212120 8 H 0.166311 9 C -0.304050 10 H 0.198535 11 H 0.167325 12 H 0.165268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.636981 2 N -0.256346 3 O -0.433313 4 O -0.417950 5 C 0.243550 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.227078 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.282964 2 N -0.589816 3 O -0.655450 4 O -0.636077 5 C 0.300112 6 H -0.040889 7 H 0.038244 8 H 0.008770 9 C 0.307574 10 H 0.026782 11 H -0.049007 12 H 0.006794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.282964 2 N -0.589816 3 O -0.655450 4 O -0.636077 5 C 0.306237 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.292142 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4598 Y= 0.2413 Z= 0.1708 Tot= 4.4696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9418 YY= -35.4138 ZZ= -34.6603 XY= 0.0187 XZ= 0.4386 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2698 YY= 0.2582 ZZ= 1.0117 XY= 0.0187 XZ= 0.4386 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7719 YYY= 1.1145 ZZZ= 1.4545 XYY= 5.5406 XXY= 0.4768 XXZ= -1.3753 XZZ= -3.7182 YZZ= 0.1832 YYZ= -1.3765 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6573 YYYY= -263.7856 ZZZZ= -44.5961 XXXY= 0.1061 XXXZ= -3.4225 YYYX= 0.5004 YYYZ= -0.0913 ZZZX= 1.3076 ZZZY= 0.0656 XXYY= -104.4436 XXZZ= -63.1126 YYZZ= -50.4827 XXYZ= 0.0504 YYXZ= 0.0622 ZZXY= 0.0950 N-N= 2.598718385074D+02 E-N=-1.313779655666D+03 KE= 3.366367066331D+02 Exact polarizability: 51.452 -0.071 50.229 -0.384 0.003 29.604 Approx polarizability: 76.592 -0.265 85.676 -2.701 0.016 41.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000038450 0.002809054 0.000021655 2 7 0.000045638 -0.000794054 -0.000077605 3 8 -0.000551663 -0.001719627 0.000071301 4 8 0.000557863 -0.001754387 -0.000053454 5 6 0.000396085 0.000694494 0.000196699 6 1 -0.000070960 -0.000035207 -0.000167008 7 1 0.000097211 -0.000014875 0.000052623 8 1 -0.000043546 0.000104128 -0.000075055 9 6 -0.000392168 0.000639028 -0.000096725 10 1 -0.000103943 -0.000019024 -0.000068721 11 1 0.000064830 -0.000033832 0.000149458 12 1 0.000039104 0.000124302 0.000046833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809054 RMS 0.000678376 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.656481728 A.U. after 9 cycles Convg = 0.5183D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 43.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16967 -19.16966 -14.59026 -14.41534 -10.23876 Alpha occ. eigenvalues -- -10.23875 -1.23186 -1.04926 -0.97599 -0.75262 Alpha occ. eigenvalues -- -0.74805 -0.58753 -0.55550 -0.54890 -0.52036 Alpha occ. eigenvalues -- -0.46780 -0.46155 -0.43795 -0.42960 -0.40998 Alpha occ. eigenvalues -- -0.31796 -0.30153 -0.28120 -0.27221 Alpha virt. eigenvalues -- -0.04108 0.07923 0.10235 0.12776 0.12825 Alpha virt. eigenvalues -- 0.15337 0.15927 0.16974 0.20302 0.21168 Alpha virt. eigenvalues -- 0.29347 0.35845 0.46083 0.50701 0.52881 Alpha virt. eigenvalues -- 0.53428 0.56106 0.63153 0.69217 0.69733 Alpha virt. eigenvalues -- 0.73193 0.76097 0.78860 0.81706 0.81942 Alpha virt. eigenvalues -- 0.83325 0.84698 0.89620 0.90370 0.92700 Alpha virt. eigenvalues -- 0.93344 0.95022 0.96802 1.03191 1.04598 Alpha virt. eigenvalues -- 1.06987 1.09250 1.20169 1.27985 1.31605 Alpha virt. eigenvalues -- 1.33363 1.41843 1.44214 1.61388 1.68171 Alpha virt. eigenvalues -- 1.75220 1.76955 1.77500 1.82320 1.88665 Alpha virt. eigenvalues -- 1.89946 1.94732 1.96206 2.02438 2.03893 Alpha virt. eigenvalues -- 2.04309 2.10340 2.10693 2.18238 2.21326 Alpha virt. eigenvalues -- 2.22720 2.32880 2.36662 2.49147 2.59161 Alpha virt. eigenvalues -- 2.61457 2.63420 2.71842 2.85662 2.87275 Alpha virt. eigenvalues -- 3.09074 3.10011 3.63042 3.71568 3.92053 Alpha virt. eigenvalues -- 4.00133 4.23548 4.32499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.569205 0.207225 0.336679 0.336677 -0.038103 -0.004314 2 N 0.207225 6.967591 -0.124827 -0.124832 0.271224 -0.044782 3 O 0.336679 -0.124827 8.281873 -0.092479 0.005297 0.000144 4 O 0.336677 -0.124832 -0.092479 8.281876 0.005890 0.002825 5 C -0.038103 0.271224 0.005297 0.005890 4.994765 0.372303 6 H -0.004314 -0.044782 0.000144 0.002825 0.372303 0.577589 7 H -0.004570 -0.029546 0.000060 0.009534 0.377433 -0.034187 8 H 0.003880 -0.033195 -0.000093 0.000974 0.367011 -0.034935 9 C -0.038101 0.271224 0.005888 0.005297 -0.051689 0.000780 10 H -0.004570 -0.029545 0.009537 0.000060 0.003918 -0.000266 11 H -0.004312 -0.044783 0.002824 0.000144 0.000780 0.003421 12 H 0.003879 -0.033195 0.000973 -0.000093 -0.002353 -0.000570 7 8 9 10 11 12 1 N -0.004570 0.003880 -0.038101 -0.004570 -0.004312 0.003879 2 N -0.029546 -0.033195 0.271224 -0.029545 -0.044783 -0.033195 3 O 0.000060 -0.000093 0.005888 0.009537 0.002824 0.000973 4 O 0.009534 0.000974 0.005297 0.000060 0.000144 -0.000093 5 C 0.377433 0.367011 -0.051689 0.003918 0.000780 -0.002353 6 H -0.034187 -0.034935 0.000780 -0.000266 0.003421 -0.000570 7 H 0.488159 -0.020513 0.003918 -0.000144 -0.000266 0.000157 8 H -0.020513 0.549438 -0.002352 0.000157 -0.000570 0.001737 9 C 0.003918 -0.002352 4.994772 0.377430 0.372302 0.367016 10 H -0.000144 0.000157 0.377430 0.488151 -0.034185 -0.020511 11 H -0.000266 -0.000570 0.372302 -0.034185 0.577596 -0.034938 12 H 0.000157 0.001737 0.367016 -0.020511 -0.034938 0.549429 Mulliken atomic charges: 1 1 N 0.636425 2 N -0.252559 3 O -0.425876 4 O -0.425872 5 C -0.306477 6 H 0.161991 7 H 0.209965 8 H 0.168462 9 C -0.306484 10 H 0.209968 11 H 0.161988 12 H 0.168468 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.636425 2 N -0.252559 3 O -0.425876 4 O -0.425872 5 C 0.233941 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.233941 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.283050 2 N -0.588381 3 O -0.646073 4 O -0.646071 5 C 0.305115 6 H -0.052167 7 H 0.035981 8 H 0.009808 9 C 0.305108 10 H 0.035995 11 H -0.052173 12 H 0.009808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.283050 2 N -0.588381 3 O -0.646073 4 O -0.646071 5 C 0.298736 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.298738 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.6977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4617 Y= 0.0000 Z= 0.0283 Tot= 4.4618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9200 YY= -35.4012 ZZ= -34.7167 XY= -0.0001 XZ= 0.3406 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2407 YY= 0.2781 ZZ= 0.9626 XY= -0.0001 XZ= 0.3406 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8834 YYY= 0.0000 ZZZ= 1.1709 XYY= 5.5291 XXY= -0.0002 XXZ= -1.6456 XZZ= -3.7901 YZZ= 0.0001 YYZ= -1.7146 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.2627 YYYY= -263.5245 ZZZZ= -44.8654 XXXY= -0.0003 XXXZ= -3.7459 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.0318 ZZZY= -0.0001 XXYY= -104.4482 XXZZ= -63.2162 YYZZ= -50.6351 XXYZ= 0.0001 YYXZ= -0.2280 ZZXY= -0.0001 N-N= 2.598718385074D+02 E-N=-1.313771246952D+03 KE= 3.366358654205D+02 Exact polarizability: 51.427 0.000 50.224 -0.345 0.000 29.698 Approx polarizability: 76.563 0.000 85.660 -2.662 0.000 41.858 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000126982 0.000001459 -0.000643800 2 7 0.000123792 -0.000000976 0.000559803 3 8 -0.000001178 0.000015415 0.000522892 4 8 -0.000006119 -0.000016058 0.000523636 5 6 -0.000066301 -0.000181912 -0.000539167 6 1 -0.000045836 0.000005888 0.000246307 7 1 0.000080744 -0.000054100 -0.000067504 8 1 -0.000088441 0.000054501 -0.000121200 9 6 -0.000068438 0.000183152 -0.000537604 10 1 0.000079898 0.000052974 -0.000068268 11 1 -0.000046022 -0.000005914 0.000246064 12 1 -0.000089082 -0.000054428 -0.000121159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643800 RMS 0.000245363 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.8718385074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 259.8718385074 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) = -339.656735534 A.U. after 9 cycles Convg = 0.5239D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16946 -19.16945 -14.59008 -14.41525 -10.23816 Alpha occ. eigenvalues -- -10.23815 -1.23169 -1.04907 -0.97583 -0.75236 Alpha occ. eigenvalues -- -0.74766 -0.58696 -0.55536 -0.54871 -0.51998 Alpha occ. eigenvalues -- -0.46730 -0.46077 -0.43806 -0.42823 -0.41032 Alpha occ. eigenvalues -- -0.31764 -0.30129 -0.28098 -0.27206 Alpha virt. eigenvalues -- -0.04079 0.07927 0.10231 0.12825 0.13168 Alpha virt. eigenvalues -- 0.15665 0.15847 0.16928 0.20306 0.21167 Alpha virt. eigenvalues -- 0.29362 0.35891 0.46198 0.50667 0.52992 Alpha virt. eigenvalues -- 0.53462 0.56083 0.63010 0.69248 0.69823 Alpha virt. eigenvalues -- 0.73185 0.76119 0.78800 0.81786 0.82022 Alpha virt. eigenvalues -- 0.83461 0.84792 0.89649 0.90289 0.92791 Alpha virt. eigenvalues -- 0.93397 0.95061 0.96834 1.03190 1.04617 Alpha virt. eigenvalues -- 1.06968 1.09243 1.20102 1.27981 1.31592 Alpha virt. eigenvalues -- 1.33426 1.41883 1.44287 1.61404 1.68197 Alpha virt. eigenvalues -- 1.75241 1.76991 1.77522 1.82357 1.88647 Alpha virt. eigenvalues -- 1.89995 1.94769 1.96235 2.02444 2.03907 Alpha virt. eigenvalues -- 2.04343 2.10386 2.10719 2.18287 2.21367 Alpha virt. eigenvalues -- 2.22758 2.32903 2.36712 2.49176 2.59173 Alpha virt. eigenvalues -- 2.61473 2.63411 2.71860 2.85687 2.87304 Alpha virt. eigenvalues -- 3.09097 3.10020 3.63045 3.71584 3.92084 Alpha virt. eigenvalues -- 4.00149 4.23608 4.32534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.570081 0.205879 0.336813 0.336811 -0.038739 -0.004136 2 N 0.205879 6.979949 -0.124747 -0.124752 0.269173 -0.043386 3 O 0.336813 -0.124747 8.281085 -0.092418 0.005256 0.000135 4 O 0.336811 -0.124752 -0.092418 8.281089 0.005983 0.002683 5 C -0.038739 0.269173 0.005256 0.005983 4.995243 0.376799 6 H -0.004136 -0.043386 0.000135 0.002683 0.376799 0.552220 7 H -0.004654 -0.030343 0.000068 0.009673 0.375972 -0.033272 8 H 0.003962 -0.033517 -0.000094 0.000969 0.365557 -0.033552 9 C -0.038737 0.269173 0.005980 0.005256 -0.051182 0.000919 10 H -0.004654 -0.030342 0.009676 0.000068 0.003976 -0.000260 11 H -0.004135 -0.043387 0.002682 0.000135 0.000919 0.003162 12 H 0.003961 -0.033518 0.000969 -0.000094 -0.002608 -0.000538 7 8 9 10 11 12 1 N -0.004654 0.003962 -0.038737 -0.004654 -0.004135 0.003961 2 N -0.030343 -0.033517 0.269173 -0.030342 -0.043387 -0.033518 3 O 0.000068 -0.000094 0.005980 0.009676 0.002682 0.000969 4 O 0.009673 0.000969 0.005256 0.000068 0.000135 -0.000094 5 C 0.375972 0.365557 -0.051182 0.003976 0.000919 -0.002608 6 H -0.033272 -0.033552 0.000919 -0.000260 0.003162 -0.000538 7 H 0.500124 -0.022021 0.003976 -0.000151 -0.000260 0.000157 8 H -0.022021 0.556790 -0.002608 0.000157 -0.000538 0.001784 9 C 0.003976 -0.002608 4.995250 0.375969 0.376798 0.365561 10 H -0.000151 0.000157 0.375969 0.500112 -0.033270 -0.022019 11 H -0.000260 -0.000538 0.376798 -0.033270 0.552226 -0.033555 12 H 0.000157 0.001784 0.365561 -0.022019 -0.033555 0.556785 Mulliken atomic charges: 1 1 N 0.637548 2 N -0.260181 3 O -0.425406 4 O -0.425403 5 C -0.306349 6 H 0.179227 7 H 0.200732 8 H 0.163111 9 C -0.306356 10 H 0.200737 11 H 0.179224 12 H 0.163115 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.637548 2 N -0.260181 3 O -0.425406 4 O -0.425403 5 C 0.236721 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.236721 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 1.282979 2 N -0.591386 3 O -0.645504 4 O -0.645503 5 C 0.302634 6 H -0.037754 7 H 0.029074 8 H 0.005752 9 C 0.302627 10 H 0.029089 11 H -0.037759 12 H 0.005750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 1.282979 2 N -0.591386 3 O -0.645504 4 O -0.645503 5 C 0.299706 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.299708 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 533.6650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4580 Y= 0.0000 Z= 0.3127 Tot= 4.4690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9638 YY= -35.4252 ZZ= -34.6047 XY= -0.0001 XZ= 0.5361 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2993 YY= 0.2394 ZZ= 1.0599 XY= -0.0001 XZ= 0.5361 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6607 YYY= 0.0000 ZZZ= 1.7361 XYY= 5.5526 XXY= -0.0002 XXZ= -1.1057 XZZ= -3.6472 YZZ= 0.0001 YYZ= -1.0405 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.0520 YYYY= -264.0327 ZZZZ= -44.3308 XXXY= -0.0003 XXXZ= -3.1003 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.5813 ZZZY= -0.0001 XXYY= -104.4375 XXZZ= -63.0107 YYZZ= -50.3313 XXYZ= 0.0001 YYXZ= 0.3506 ZZXY= -0.0001 N-N= 2.598718385074D+02 E-N=-1.313787993127D+03 KE= 3.366375034577D+02 Exact polarizability: 51.475 0.000 50.229 -0.424 0.000 29.509 Approx polarizability: 76.614 0.000 85.684 -2.742 0.000 41.603 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000208602 0.000001341 0.000685213 2 7 -0.000035469 -0.000000934 -0.000711966 3 8 0.000018734 0.000047667 -0.000505330 4 8 0.000013777 -0.000048227 -0.000504575 5 6 0.000067676 0.000234956 0.000619780 6 1 0.000039930 -0.000012206 -0.000245180 7 1 -0.000084919 0.000040860 0.000051345 8 1 0.000084981 -0.000073448 0.000092076 9 6 0.000065599 -0.000233775 0.000621402 10 1 -0.000085759 -0.000041953 0.000050678 11 1 0.000039656 0.000012154 -0.000245490 12 1 0.000084395 0.000073562 0.000092047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711966 RMS 0.000269487 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= 3.9362202218D-04 Isotropic polarizability= 43.76 Bohr**3. 1 2 3 1 0.514515D+02 2 -0.185827D-03 0.502272D+02 3 -0.384698D+00 -0.182669D-03 0.296033D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.9611618938D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.1083731663D-03 Max difference in off-diagonal hyperpolarizabilities= 8.9336984428D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.102852D+02 K= 2 block: 1 2 1 -0.475969D-02 2 0.373378D+02 -0.530910D-03 K= 3 block: 1 2 3 1 -0.127962D+02 2 -0.176924D-02 -0.142030D+01 3 0.209362D+02 0.323398D-02 0.499869D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.5335 -6.5698 -0.0008 -0.0004 -0.0003 10.0314 Low frequencies --- 118.2709 127.4618 142.2264 Diagonal vibrational polarizability: 16.4417838 5.0066628 4.1831019 Diagonal vibrational hyperpolarizability: 16.8379213 0.0022392 12.7835119 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 -- 118.2604 127.4554 142.2262 Red. masses -- 2.5787 1.1701 1.3856 Frc consts -- 0.0212 0.0112 0.0165 IR Inten -- 0.0344 3.0733 0.3747 Raman Activ -- 0.2691 0.6734 0.4057 Depolar (P) -- 0.7500 0.6360 0.7500 Depolar (U) -- 0.8571 0.7775 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 2 7 0.00 0.03 0.00 0.00 0.00 0.06 0.00 0.00 0.00 3 8 0.06 0.00 0.19 0.02 -0.01 0.01 -0.02 0.01 0.08 4 8 -0.06 0.00 -0.19 0.02 0.01 0.01 0.02 0.01 -0.08 5 6 0.04 -0.02 0.12 -0.03 0.04 -0.04 -0.03 0.00 0.09 6 1 0.30 -0.27 0.19 -0.34 0.30 -0.12 -0.40 0.11 0.05 7 1 -0.13 0.09 0.42 0.18 -0.07 -0.38 0.22 -0.03 -0.17 8 1 -0.04 0.09 -0.16 0.06 -0.08 0.29 0.07 -0.10 0.47 9 6 -0.04 -0.02 -0.12 -0.03 -0.04 -0.04 0.03 0.00 -0.09 10 1 0.13 0.09 -0.43 0.18 0.07 -0.38 -0.22 -0.03 0.17 11 1 -0.30 -0.27 -0.20 -0.34 -0.30 -0.12 0.40 0.11 -0.05 12 1 0.04 0.09 0.16 0.06 0.08 0.29 -0.08 -0.10 -0.47 4 5 6 A A A Frequencies -- 206.6592 358.7202 422.7121 Red. masses -- 3.0017 3.2744 2.3900 Frc consts -- 0.0755 0.2483 0.2516 IR Inten -- 8.6461 2.1276 4.0095 Raman Activ -- 1.9294 0.2520 0.8409 Depolar (P) -- 0.5229 0.7500 0.3009 Depolar (U) -- 0.6867 0.8571 0.4626 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.05 0.00 -0.04 0.00 0.09 0.00 -0.03 2 7 -0.01 0.00 0.34 0.00 -0.11 0.00 0.05 0.00 0.00 3 8 -0.03 0.00 -0.08 -0.19 0.06 0.03 0.11 -0.01 0.01 4 8 -0.03 0.00 -0.08 0.19 0.06 -0.03 0.11 0.01 0.01 5 6 0.04 0.04 -0.08 -0.20 -0.01 0.02 -0.16 0.12 0.01 6 1 0.39 0.23 -0.11 -0.13 -0.11 0.05 -0.14 0.05 0.02 7 1 -0.18 -0.07 -0.05 -0.46 -0.06 0.17 -0.45 0.01 0.11 8 1 -0.06 0.03 -0.40 -0.22 0.26 -0.13 -0.17 0.40 -0.12 9 6 0.04 -0.04 -0.08 0.20 -0.01 -0.02 -0.16 -0.12 0.01 10 1 -0.18 0.07 -0.05 0.46 -0.06 -0.17 -0.45 -0.01 0.11 11 1 0.39 -0.23 -0.11 0.13 -0.11 -0.05 -0.14 -0.05 0.02 12 1 -0.06 -0.03 -0.40 0.22 0.26 0.13 -0.17 -0.40 -0.12 7 8 9 A A A Frequencies -- 615.4889 623.8776 777.7699 Red. masses -- 6.2240 5.4934 13.2096 Frc consts -- 1.3892 1.2598 4.7081 IR Inten -- 9.9250 1.4054 19.6072 Raman Activ -- 4.2297 4.0612 0.2218 Depolar (P) -- 0.7500 0.1800 0.7127 Depolar (U) -- 0.8571 0.3051 0.8323 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.22 0.00 0.01 0.00 0.00 0.06 0.00 0.85 2 7 0.00 -0.14 0.00 0.26 0.00 -0.10 0.01 0.00 -0.22 3 8 0.27 0.15 -0.04 -0.22 0.14 0.02 0.00 -0.02 -0.26 4 8 -0.27 0.15 0.04 -0.22 -0.14 0.02 0.00 0.02 -0.26 5 6 -0.16 -0.21 -0.03 0.12 0.22 0.02 -0.03 0.01 -0.03 6 1 -0.29 -0.15 -0.04 -0.01 0.24 0.01 -0.12 -0.10 0.00 7 1 -0.29 -0.30 -0.06 -0.06 0.09 -0.03 -0.03 0.03 0.00 8 1 -0.12 0.03 0.05 0.17 0.47 0.06 0.00 0.09 0.07 9 6 0.16 -0.21 0.03 0.12 -0.22 0.02 -0.03 -0.01 -0.03 10 1 0.29 -0.30 0.06 -0.06 -0.09 -0.03 -0.03 -0.03 0.00 11 1 0.29 -0.15 0.04 -0.01 -0.24 0.01 -0.12 0.10 0.00 12 1 0.12 0.03 -0.05 0.17 -0.47 0.06 0.00 -0.09 0.07 10 11 12 A A A Frequencies -- 858.8000 1012.2993 1064.1658 Red. masses -- 6.8004 2.8022 1.4576 Frc consts -- 2.9551 1.6918 0.9725 IR Inten -- 9.9523 68.4797 12.8264 Raman Activ -- 12.3472 7.2734 1.2929 Depolar (P) -- 0.1798 0.3040 0.7500 Depolar (U) -- 0.3048 0.4662 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.29 0.00 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 2 7 0.10 0.00 0.08 0.22 0.00 0.01 0.00 -0.09 0.00 3 8 -0.06 0.30 0.00 -0.03 -0.12 0.01 0.00 0.00 0.00 4 8 -0.06 -0.30 0.00 -0.03 0.12 0.01 0.00 0.00 0.00 5 6 -0.11 -0.26 -0.04 0.02 -0.15 0.00 0.12 0.02 0.02 6 1 -0.18 -0.16 -0.05 -0.17 0.06 -0.05 -0.20 0.12 -0.02 7 1 -0.22 -0.37 -0.09 -0.33 -0.41 -0.10 -0.30 -0.25 -0.02 8 1 -0.09 -0.14 -0.01 0.07 0.32 0.00 0.18 0.49 0.06 9 6 -0.11 0.26 -0.04 0.02 0.15 0.00 -0.12 0.02 -0.02 10 1 -0.22 0.37 -0.09 -0.33 0.41 -0.10 0.30 -0.25 0.02 11 1 -0.18 0.16 -0.05 -0.17 -0.06 -0.05 0.20 0.12 0.02 12 1 -0.09 0.14 -0.01 0.07 -0.32 0.00 -0.18 0.49 -0.06 13 14 15 A A A Frequencies -- 1138.2246 1165.6285 1285.1201 Red. masses -- 1.2266 1.3848 2.2270 Frc consts -- 0.9363 1.1086 2.1670 IR Inten -- 2.6429 49.8951 3.5964 Raman Activ -- 6.2268 4.9657 2.7624 Depolar (P) -- 0.7500 0.7500 0.2166 Depolar (U) -- 0.8571 0.8571 0.3560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 2 7 0.00 0.02 0.00 -0.03 0.00 0.09 0.23 0.00 0.04 3 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.05 0.00 4 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.05 0.00 5 6 -0.01 -0.02 0.10 0.04 0.00 -0.09 -0.13 0.02 -0.04 6 1 0.23 0.48 -0.02 -0.29 -0.43 0.01 0.24 -0.25 0.04 7 1 -0.07 -0.28 -0.22 -0.04 0.19 0.23 0.31 0.30 0.00 8 1 -0.12 -0.12 -0.22 0.16 0.21 0.24 -0.12 -0.34 0.07 9 6 0.01 -0.02 -0.10 0.04 0.00 -0.09 -0.13 -0.02 -0.04 10 1 0.07 -0.28 0.22 -0.04 -0.19 0.23 0.31 -0.30 0.00 11 1 -0.23 0.48 0.02 -0.29 0.43 0.01 0.24 0.25 0.04 12 1 0.12 -0.12 0.22 0.16 -0.21 0.24 -0.12 0.34 0.07 16 17 18 A A A Frequencies -- 1324.5723 1355.2452 1457.0643 Red. masses -- 4.9579 5.5686 1.1474 Frc consts -- 5.1251 6.0261 1.4352 IR Inten -- 1.5854 279.7046 5.7010 Raman Activ -- 2.0706 4.4591 10.1058 Depolar (P) -- 0.7500 0.2204 0.7500 Depolar (U) -- 0.8571 0.3612 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 0.43 0.00 -0.03 0.00 -0.02 0.00 2 7 0.00 0.46 0.00 -0.07 0.00 -0.05 0.00 0.03 0.00 3 8 -0.06 -0.06 0.01 -0.16 -0.20 0.01 0.00 0.01 0.00 4 8 0.06 -0.06 -0.01 -0.16 0.20 0.01 0.00 0.01 0.00 5 6 0.01 -0.21 -0.04 0.04 0.04 0.05 0.04 0.06 0.00 6 1 -0.36 -0.01 -0.09 -0.12 0.00 0.04 -0.19 -0.23 0.06 7 1 -0.23 -0.25 0.08 -0.25 -0.26 -0.12 -0.37 -0.23 -0.05 8 1 0.06 0.29 -0.04 -0.09 -0.37 -0.18 -0.03 -0.46 -0.03 9 6 -0.01 -0.21 0.04 0.04 -0.04 0.05 -0.04 0.06 0.00 10 1 0.23 -0.25 -0.08 -0.25 0.26 -0.12 0.37 -0.23 0.05 11 1 0.36 -0.01 0.09 -0.12 0.00 0.04 0.19 -0.23 -0.06 12 1 -0.06 0.29 0.04 -0.09 0.37 -0.18 0.03 -0.46 0.03 19 20 21 A A A Frequencies -- 1498.4156 1504.5503 1522.3434 Red. masses -- 1.1977 1.0538 1.1172 Frc consts -- 1.5844 1.4055 1.5255 IR Inten -- 33.5887 12.0088 10.9857 Raman Activ -- 10.6131 11.2038 21.4544 Depolar (P) -- 0.6363 0.7500 0.6317 Depolar (U) -- 0.7777 0.8571 0.7743 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 2 7 -0.02 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.02 3 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.02 -0.06 0.02 -0.02 -0.01 -0.04 0.03 0.03 0.03 6 1 -0.06 0.21 -0.06 0.37 0.13 -0.04 -0.37 -0.29 0.08 7 1 0.41 0.23 0.05 -0.26 -0.04 0.13 0.13 -0.06 -0.19 8 1 -0.05 0.41 -0.22 0.14 -0.08 0.48 -0.13 -0.08 -0.43 9 6 -0.02 0.06 0.02 0.02 -0.01 0.04 0.03 -0.03 0.03 10 1 0.41 -0.23 0.05 0.26 -0.04 -0.13 0.13 0.06 -0.19 11 1 -0.06 -0.21 -0.06 -0.37 0.13 0.04 -0.37 0.29 0.08 12 1 -0.05 -0.41 -0.22 -0.14 -0.08 -0.48 -0.13 0.08 -0.43 22 23 24 A A A Frequencies -- 1524.2855 1543.4428 1652.8341 Red. masses -- 1.0546 1.0551 11.6363 Frc consts -- 1.4437 1.4808 18.7294 IR Inten -- 0.6929 39.2969 265.1764 Raman Activ -- 10.9420 10.4668 0.4536 Depolar (P) -- 0.7500 0.7492 0.7500 Depolar (U) -- 0.8571 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.75 0.00 2 7 0.00 0.03 0.00 0.04 0.00 0.00 0.00 -0.14 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.29 0.01 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.29 -0.01 5 6 -0.03 0.02 0.01 0.02 -0.02 -0.01 0.00 0.04 0.01 6 1 0.26 -0.38 0.10 -0.30 0.31 -0.09 -0.08 0.05 0.01 7 1 0.09 -0.23 -0.42 -0.12 0.20 0.39 -0.13 0.04 0.08 8 1 0.03 0.20 0.08 -0.05 -0.29 -0.11 -0.06 -0.26 -0.02 9 6 0.03 0.02 -0.01 0.02 0.02 -0.01 0.00 0.04 -0.01 10 1 -0.09 -0.23 0.42 -0.12 -0.20 0.39 0.13 0.04 -0.08 11 1 -0.26 -0.38 -0.10 -0.30 -0.31 -0.09 0.08 0.05 -0.01 12 1 -0.03 0.20 -0.08 -0.05 0.29 -0.11 0.06 -0.26 0.02 25 26 27 A A A Frequencies -- 3040.8311 3046.4209 3137.6567 Red. masses -- 1.0485 1.0510 1.0891 Frc consts -- 5.7121 5.7469 6.3175 IR Inten -- 22.9499 44.7467 0.1396 Raman Activ -- 24.6587 190.8003 21.6187 Depolar (P) -- 0.7500 0.0532 0.7500 Depolar (U) -- 0.8571 0.1011 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.04 0.01 -0.05 6 1 -0.02 0.14 0.62 -0.02 0.15 0.63 0.00 0.06 0.26 7 1 -0.08 0.13 -0.10 -0.07 0.12 -0.10 0.13 -0.20 0.13 8 1 0.22 -0.02 -0.08 0.20 -0.02 -0.07 -0.56 0.07 0.17 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.04 0.01 0.05 10 1 0.08 0.13 0.10 -0.07 -0.12 -0.10 -0.13 -0.20 -0.13 11 1 0.02 0.14 -0.63 -0.02 -0.15 0.63 0.00 0.06 -0.26 12 1 -0.22 -0.02 0.08 0.20 0.02 -0.07 0.56 0.07 -0.17 28 29 30 A A A Frequencies -- 3143.1855 3190.6871 3193.4398 Red. masses -- 1.0865 1.1019 1.1040 Frc consts -- 6.3243 6.6095 6.6333 IR Inten -- 32.8664 2.0751 4.6582 Raman Activ -- 104.1522 37.9411 64.3312 Depolar (P) -- 0.3339 0.7500 0.6804 Depolar (U) -- 0.5007 0.8571 0.8098 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.01 -0.05 0.05 -0.04 0.02 0.05 -0.04 0.02 6 1 0.00 0.06 0.24 0.01 -0.02 -0.05 0.01 -0.02 -0.04 7 1 0.15 -0.23 0.16 -0.28 0.46 -0.33 -0.27 0.44 -0.32 8 1 -0.55 0.06 0.17 -0.29 0.03 0.10 -0.33 0.04 0.11 9 6 0.03 -0.01 -0.05 -0.05 -0.04 -0.02 0.05 0.04 0.02 10 1 0.15 0.23 0.16 0.28 0.46 0.33 -0.27 -0.45 -0.32 11 1 0.00 -0.06 0.24 -0.01 -0.02 0.05 0.01 0.02 -0.04 12 1 -0.55 -0.06 0.17 0.29 0.03 -0.10 -0.33 -0.04 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 90.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 345.96938 454.84244 772.20238 X 0.99998 -0.00001 0.00617 Y 0.00001 1.00000 0.00000 Z -0.00617 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25035 0.19043 0.11216 Rotational constants (GHZ): 5.21648 3.96784 2.33714 Zero-point vibrational energy 251529.1 (Joules/Mol) 60.11690 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.15 183.38 204.63 297.34 516.12 (Kelvin) 608.19 885.55 897.62 1119.04 1235.62 1456.47 1531.10 1637.65 1677.08 1849.00 1905.76 1949.89 2096.39 2155.88 2164.71 2190.31 2193.10 2220.67 2378.06 4375.07 4383.11 4514.38 4522.34 4590.68 4594.64 Zero-point correction= 0.095802 (Hartree/Particle) Thermal correction to Energy= 0.102479 Thermal correction to Enthalpy= 0.103423 Thermal correction to Gibbs Free Energy= 0.065265 Sum of electronic and zero-point Energies= -339.560753 Sum of electronic and thermal Energies= -339.554076 Sum of electronic and thermal Enthalpies= -339.553132 Sum of electronic and thermal Free Energies= -339.591291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.307 21.820 80.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.299 Vibrational 62.529 15.858 14.607 Vibration 1 0.608 1.934 3.129 Vibration 2 0.611 1.926 2.984 Vibration 3 0.616 1.911 2.774 Vibration 4 0.641 1.830 2.073 Vibration 5 0.734 1.557 1.128 Vibration 6 0.785 1.421 0.883 Vibration 7 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.955736D-30 -30.019662 -69.122826 Total V=0 0.111245D+15 14.046280 32.342756 Vib (Bot) 0.228059D-42 -42.641953 -98.186725 Vib (Bot) 1 0.172872D+01 0.237725 0.547382 Vib (Bot) 2 0.160051D+01 0.204260 0.470325 Vib (Bot) 3 0.142880D+01 0.154971 0.356835 Vib (Bot) 4 0.962359D+00 -0.016663 -0.038368 Vib (Bot) 5 0.511392D+00 -0.291246 -0.670619 Vib (Bot) 6 0.414525D+00 -0.382449 -0.880622 Vib (Bot) 7 0.238731D+00 -0.622091 -1.432417 Vib (V=0) 0.265454D+02 1.423990 3.278857 Vib (V=0) 1 0.229958D+01 0.361648 0.832725 Vib (V=0) 2 0.217680D+01 0.337818 0.777854 Vib (V=0) 3 0.201376D+01 0.304008 0.700003 Vib (V=0) 4 0.158450D+01 0.199892 0.460267 Vib (V=0) 5 0.121521D+01 0.084650 0.194915 Vib (V=0) 6 0.114949D+01 0.060503 0.139314 Vib (V=0) 7 0.105407D+01 0.022869 0.052658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335838D+08 7.526130 17.329554 Rotational 0.124785D+06 5.096161 11.734345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000039723 -0.000002261 -0.000016606 2 7 0.000048586 0.000004421 0.000068751 3 8 0.000007710 -0.000031913 -0.000007692 4 8 0.000002722 0.000031584 -0.000011165 5 6 -0.000004086 -0.000033713 -0.000045221 6 1 -0.000001821 0.000005934 0.000012166 7 1 -0.000000318 0.000008836 0.000004077 8 1 -0.000001507 0.000010236 0.000012847 9 6 -0.000006327 0.000027714 -0.000049704 10 1 -0.000001091 -0.000007231 0.000005683 11 1 -0.000002025 -0.000004625 0.000012995 12 1 -0.000002120 -0.000008982 0.000013868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068751 RMS 0.000022864 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000040( 1) -0.000002( 13) -0.000017( 25) 2 N 0.000049( 2) 0.000004( 14) 0.000069( 26) 3 O 0.000008( 3) -0.000032( 15) -0.000008( 27) 4 O 0.000003( 4) 0.000032( 16) -0.000011( 28) 5 C -0.000004( 5) -0.000034( 17) -0.000045( 29) 6 H -0.000002( 6) 0.000006( 18) 0.000012( 30) 7 H 0.000000( 7) 0.000009( 19) 0.000004( 31) 8 H -0.000002( 8) 0.000010( 20) 0.000013( 32) 9 C -0.000006( 9) 0.000028( 21) -0.000050( 33) 10 H -0.000001( 10) -0.000007( 22) 0.000006( 34) 11 H -0.000002( 11) -0.000005( 23) 0.000013( 35) 12 H -0.000002( 12) -0.000009( 24) 0.000014( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000068751 RMS 0.000022864 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 --- 0.00076 0.00077 0.00552 0.00735 0.01752 Eigenvalues --- 0.02216 0.06220 0.06892 0.07263 0.08322 Eigenvalues --- 0.10467 0.10825 0.11676 0.12369 0.13516 Eigenvalues --- 0.15701 0.21952 0.23022 0.32956 0.36668 Eigenvalues --- 0.46269 0.56910 0.70321 0.76752 0.78204 Eigenvalues --- 0.80115 0.91224 0.91674 1.05952 1.50186 Angle between quadratic step and forces= 78.41 degrees. Linear search not attempted -- first point. TrRot= 0.000051 0.000020 0.000341 -0.000002 0.000040 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50508 -0.00004 0.00000 -0.00002 0.00004 -1.50504 Y1 0.01023 0.00000 0.00000 0.00002 0.00004 0.01028 Z1 0.20027 -0.00002 0.00000 0.00051 0.00091 0.20119 X2 1.10796 0.00005 0.00000 0.00039 0.00046 1.10842 Y2 0.01595 0.00000 0.00000 0.00011 0.00013 0.01608 Z2 0.31806 0.00007 0.00000 0.00251 0.00280 0.32086 X3 -2.56237 0.00001 0.00000 0.00003 0.00009 -2.56228 Y3 2.08045 -0.00003 0.00000 -0.00011 -0.00008 2.08037 Z3 0.08041 -0.00001 0.00000 -0.00012 0.00032 0.08073 X4 -2.56264 0.00000 0.00000 -0.00005 0.00000 -2.56264 Y4 -2.06141 0.00003 0.00000 0.00013 0.00016 -2.06125 Z4 0.28917 -0.00001 0.00000 -0.00010 0.00034 0.28951 X5 2.32322 0.00000 0.00000 0.00001 0.00005 2.32327 Y5 -2.40317 -0.00003 0.00000 0.00036 0.00037 -2.40280 Z5 -0.19811 -0.00005 0.00000 -0.00037 -0.00013 -0.19824 X6 2.08392 0.00000 0.00000 0.00062 0.00058 2.08450 Y6 -2.99737 0.00001 0.00000 0.00313 0.00314 -2.99422 Z6 -2.17311 0.00001 0.00000 -0.00125 -0.00099 -2.17410 X7 1.53110 0.00000 0.00000 -0.00079 -0.00071 1.53039 Y7 -3.85031 0.00001 0.00000 -0.00091 -0.00090 -3.85121 Z7 1.03211 0.00000 0.00000 -0.00245 -0.00217 1.02994 X8 4.33332 0.00000 0.00000 -0.00014 -0.00009 4.33323 Y8 -2.18112 0.00001 0.00000 -0.00048 -0.00048 -2.18160 Z8 0.21061 0.00001 0.00000 0.00089 0.00106 0.21166 X9 2.32370 -0.00001 0.00000 -0.00005 -0.00001 2.32369 Y9 2.37067 0.00003 0.00000 -0.00040 -0.00039 2.37028 Z9 -0.43873 -0.00005 0.00000 -0.00036 -0.00012 -0.43885 X10 1.53165 0.00000 0.00000 -0.00067 -0.00058 1.53107 Y10 3.93437 -0.00001 0.00000 0.00062 0.00063 3.93500 Z10 0.63952 0.00001 0.00000 -0.00237 -0.00209 0.63744 X11 2.08474 0.00000 0.00000 0.00029 0.00026 2.08500 Y11 2.76317 0.00000 0.00000 -0.00313 -0.00312 2.76005 Z11 -2.46353 0.00001 0.00000 -0.00090 -0.00064 -2.46417 X12 4.33371 0.00000 0.00000 -0.00015 -0.00009 4.33362 Y12 2.19058 -0.00001 0.00000 0.00049 0.00049 2.19107 Z12 -0.00946 0.00001 0.00000 0.00053 0.00070 -0.00876 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003144 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-8.911059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6N2O2|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dimethylnitramine||0,1|N,-0.796 4538336,0.0054151412,0.1059800901|N,0.5863074064,0.0084422618,0.168308 9726|O,-1.3559485674,1.1009291472,0.0425492927|O,-1.3560928106,-1.0908 518968,0.1530205004|C,1.2293969393,-1.2717010914,-0.1048357867|H,1.102 7625799,-1.5861376463,-1.1499576576|H,0.8102214336,-2.037498468,0.5461 674325|H,2.2930939197,-1.154200667,0.1114493079|C,1.229647398,1.254505 6404,-0.2321666636|H,0.8105142116,2.0819771351,0.3384219103|H,1.103199 1243,1.4622074427,-1.3036423929|H,2.2932987213,1.1592050852,-0.0050056 822||Version=x86-Win32-G03RevB.04|State=1-A|HF=-339.6565558|RMSD=3.794 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CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 49 minutes 36.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 03:56:56 2010.