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= 5456. 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; --------------- Ethylenediamine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.74484 0.05478 -1.7194 C -0.72106 0.03954 -0.25303 C 0.72089 0.03975 0.25346 N 0.74464 0.03924 1.71991 H -1.70312 0.15853 -2.04766 H -0.42236 -0.8436 -2.07769 H -1.25999 -0.81657 0.19847 H -1.21555 0.94591 0.11257 H 1.21167 0.95202 -0.10232 H 1.26331 -0.80923 -0.20725 H 1.7025 0.14336 2.04929 H 0.42585 -0.86426 2.06847 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 -0.744835 0.054776 -1.719398 2 6 0 -0.721055 0.039537 -0.253028 3 6 0 0.720893 0.039747 0.253457 4 7 0 0.744644 0.039244 1.719905 5 1 0 -1.703121 0.158529 -2.047657 6 1 0 -0.422363 -0.843605 -2.077692 7 1 0 -1.259989 -0.816571 0.198474 8 1 0 -1.215547 0.945907 0.112569 9 1 0 1.211669 0.952025 -0.102321 10 1 0 1.263309 -0.809226 -0.207254 11 1 0 1.702505 0.143361 2.049288 12 1 0 0.425851 -0.864262 2.068470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466642 0.000000 3 C 2.457792 1.528313 0.000000 4 N 3.748013 2.457792 1.466641 0.000000 5 H 1.018249 2.049221 3.344410 4.494476 0.000000 6 H 1.019534 2.049038 2.742553 4.069776 1.626504 7 H 2.168608 1.107802 2.158749 2.658144 2.488431 8 H 2.090882 1.095303 2.142609 2.692196 2.350377 9 H 2.692193 2.142608 1.095303 2.090882 3.593044 10 H 2.658142 2.158748 1.107802 2.168607 3.622615 11 H 4.494476 3.344411 2.049221 1.018248 5.327615 12 H 4.069777 2.742554 2.049038 1.019534 4.745644 6 7 8 9 10 6 H 0.000000 7 H 2.425547 0.000000 8 H 2.937471 1.765129 0.000000 9 H 3.129926 3.054096 2.436718 0.000000 10 H 2.518176 2.555719 3.054096 1.765129 0.000000 11 H 4.745643 3.622617 3.593047 2.350378 2.488432 12 H 4.232087 2.518178 3.129928 2.937472 2.425549 11 12 11 H 0.000000 12 H 1.626505 0.000000 Stoichiometry C2H8N2 Framework group C1[X(C2H8N2)] 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 -1.862416 -0.208103 -0.047011 2 6 0 -0.577986 0.499868 -0.039643 3 6 0 0.577986 -0.499867 -0.039643 4 7 0 1.862416 0.208102 -0.047011 5 1 0 -2.623793 0.459979 -0.150947 6 1 0 -2.009835 -0.661966 0.853948 7 1 0 -0.450784 1.195709 0.812912 8 1 0 -0.509725 1.106608 -0.948982 9 1 0 0.509723 -1.106607 -0.948981 10 1 0 0.450783 -1.195708 0.812912 11 1 0 2.623793 -0.459979 -0.150948 12 1 0 2.009837 0.661966 0.853947 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2031733 3.8031030 3.5594878 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.519456120542 -0.393257863693 -0.088837395656 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 -3.519456120542 -0.393257863693 -0.088837395656 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 -3.519456120542 -0.393257863693 -0.088837395656 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.519456120542 -0.393257863693 -0.088837395656 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.092234907572 0.944613915145 -0.074913709529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.092234907572 0.944613915145 -0.074913709529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.092234907572 0.944613915145 -0.074913709529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.092234907572 0.944613915145 -0.074913709529 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.092234988059 -0.944612096473 -0.074913651777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.092234988059 -0.944612096473 -0.074913651777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.092234988059 -0.944612096473 -0.074913651777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.092234988059 -0.944612096473 -0.074913651777 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 3.519456457280 0.393255806299 -0.088837087745 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 N4 Shell 14 SP 3 bf 47 - 50 3.519456457280 0.393255806299 -0.088837087745 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 N4 Shell 15 SP 1 bf 51 - 54 3.519456457280 0.393255806299 -0.088837087745 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 3.519456457280 0.393255806299 -0.088837087745 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.958249616432 0.869233504544 -0.285249235495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.958249616432 0.869233504544 -0.285249235495 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.798038496155 -1.250933629300 1.613727724377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.798038496155 -1.250933629300 1.613727724377 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.851858453907 2.259562739492 1.536180972421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.851858453907 2.259562739492 1.536180972421 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.963240445041 2.091185438562 -1.793315241492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.963240445041 2.091185438562 -1.793315241492 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.963236768357 -2.091183927133 -1.793314760785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.963236768357 -2.091183927133 -1.793314760785 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.851856479069 -2.259561073723 1.536181263506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.851856479069 -2.259561073723 1.536181263506 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 4.958250028024 -0.869234312880 -0.285250825487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 4.958250028024 -0.869234312880 -0.285250825487 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 3.798040896000 1.250934750165 1.613725654599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 3.798040896000 1.250934750165 1.613725654599 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071929. 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) = -190.509172395 A.U. after 12 cycles Convg = 0.4455D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4714294. 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. 11 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 193 with in-core refinement. Isotropic polarizability for W= 0.000000 36.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30814 -14.30814 -10.19898 -10.19876 -0.88439 Alpha occ. eigenvalues -- -0.85946 -0.69516 -0.58932 -0.49516 -0.47460 Alpha occ. eigenvalues -- -0.44327 -0.43235 -0.38540 -0.34525 -0.34413 Alpha occ. eigenvalues -- -0.23374 -0.22636 Alpha virt. eigenvalues -- 0.08319 0.08356 0.13996 0.14194 0.15816 Alpha virt. eigenvalues -- 0.18042 0.18509 0.21449 0.24003 0.26395 Alpha virt. eigenvalues -- 0.26758 0.54635 0.56136 0.57297 0.59770 Alpha virt. eigenvalues -- 0.67320 0.68986 0.72999 0.74866 0.78533 Alpha virt. eigenvalues -- 0.81122 0.83260 0.84139 0.90509 0.91459 Alpha virt. eigenvalues -- 0.91841 0.94849 0.95296 0.97129 0.97957 Alpha virt. eigenvalues -- 1.01305 1.11986 1.36404 1.37168 1.45886 Alpha virt. eigenvalues -- 1.47813 1.62288 1.65654 1.80313 1.88279 Alpha virt. eigenvalues -- 1.93224 1.94076 2.01294 2.02053 2.13198 Alpha virt. eigenvalues -- 2.14266 2.27603 2.32634 2.33627 2.43316 Alpha virt. eigenvalues -- 2.44308 2.51683 2.57981 2.73915 2.80833 Alpha virt. eigenvalues -- 3.74174 3.82780 4.22971 4.45812 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30814 -14.30814 -10.19898 -10.19876 -0.88439 1 1 N 1S 0.74707 -0.65373 -0.00012 0.00009 -0.12052 2 2S 0.02611 -0.02281 -0.00024 0.00010 0.25038 3 2PX -0.00004 0.00003 -0.00018 0.00006 0.02210 4 2PY 0.00062 -0.00053 -0.00007 0.00011 0.04567 5 2PZ 0.00070 -0.00061 0.00000 -0.00005 0.04323 6 3S 0.00253 -0.00256 0.00256 -0.00268 0.24791 7 3PX -0.00005 -0.00007 0.00099 -0.00092 0.00526 8 3PY -0.00034 0.00020 0.00036 -0.00065 0.02255 9 3PZ -0.00026 0.00025 0.00006 0.00030 0.02196 10 4XX -0.00619 0.00542 -0.00035 0.00034 0.00397 11 4YY -0.00617 0.00542 -0.00021 0.00021 -0.00052 12 4ZZ -0.00614 0.00540 -0.00015 0.00001 -0.00110 13 4XY -0.00004 0.00004 -0.00020 0.00016 -0.00048 14 4XZ -0.00002 0.00002 -0.00001 0.00001 0.00000 15 4YZ -0.00002 0.00002 -0.00001 0.00000 -0.00532 16 2 C 1S -0.00001 0.00001 0.70211 -0.70227 -0.08839 17 2S 0.00011 -0.00001 0.03491 -0.03546 0.16786 18 2PX -0.00016 0.00015 -0.00019 0.00014 -0.02948 19 2PY -0.00010 0.00010 -0.00004 0.00019 -0.04151 20 2PZ -0.00001 0.00003 0.00001 -0.00001 0.00306 21 3S 0.00010 -0.00004 -0.00952 0.01733 0.10036 22 3PX -0.00018 -0.00027 0.00093 0.00193 0.00292 23 3PY -0.00001 -0.00010 -0.00034 -0.00217 -0.00130 24 3PZ 0.00009 -0.00028 0.00011 -0.00036 0.00300 25 4XX 0.00001 -0.00009 -0.00651 0.00613 0.00825 26 4YY 0.00001 -0.00001 -0.00651 0.00613 -0.00066 27 4ZZ -0.00004 0.00002 -0.00633 0.00615 -0.00467 28 4XY 0.00006 -0.00003 0.00015 0.00002 0.00398 29 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00024 30 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00075 31 3 C 1S 0.00000 -0.00001 0.70207 0.70231 -0.08839 32 2S 0.00010 0.00002 0.03491 0.03546 0.16786 33 2PX 0.00014 0.00017 0.00019 0.00014 0.02948 34 2PY 0.00009 0.00011 0.00004 0.00019 0.04151 35 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00306 36 3S 0.00010 0.00005 -0.00952 -0.01733 0.10036 37 3PX 0.00022 -0.00024 -0.00093 0.00193 -0.00292 38 3PY 0.00002 -0.00010 0.00034 -0.00217 0.00130 39 3PZ 0.00005 0.00029 0.00011 0.00036 0.00300 40 4XX 0.00000 0.00009 -0.00651 -0.00613 0.00825 41 4YY 0.00001 0.00001 -0.00651 -0.00613 -0.00066 42 4ZZ -0.00004 -0.00002 -0.00633 -0.00615 -0.00467 43 4XY 0.00005 0.00003 0.00015 -0.00002 0.00398 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00024 45 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00075 46 4 N 1S 0.65374 0.74706 -0.00012 -0.00009 -0.12052 47 2S 0.02285 0.02607 -0.00024 -0.00010 0.25038 48 2PX 0.00003 0.00004 0.00018 0.00006 -0.02210 49 2PY -0.00054 -0.00061 0.00007 0.00011 -0.04567 50 2PZ 0.00062 0.00070 0.00000 0.00005 0.04323 51 3S 0.00217 0.00288 0.00256 0.00268 0.24791 52 3PX 0.00006 -0.00006 -0.00099 -0.00092 -0.00526 53 3PY 0.00031 0.00024 -0.00036 -0.00065 -0.02255 54 3PZ -0.00022 -0.00028 0.00006 -0.00030 0.02196 55 4XX -0.00541 -0.00620 -0.00035 -0.00034 0.00397 56 4YY -0.00540 -0.00619 -0.00021 -0.00021 -0.00052 57 4ZZ -0.00537 -0.00617 -0.00015 -0.00001 -0.00110 58 4XY -0.00003 -0.00004 -0.00020 -0.00016 -0.00048 59 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 60 4YZ 0.00001 0.00002 0.00001 0.00000 0.00532 61 5 H 1S 0.00023 -0.00018 -0.00007 0.00009 0.07528 62 2S -0.00025 0.00020 0.00029 0.00020 0.00217 63 6 H 1S 0.00020 -0.00017 -0.00008 0.00004 0.07770 64 2S -0.00028 0.00023 0.00002 -0.00051 0.00320 65 7 H 1S -0.00003 0.00007 -0.00011 -0.00014 0.03833 66 2S -0.00004 0.00013 0.00203 -0.00187 0.00443 67 8 H 1S 0.00003 0.00003 -0.00008 -0.00023 0.03852 68 2S -0.00009 -0.00010 0.00214 -0.00211 0.00548 69 9 H 1S 0.00003 -0.00002 -0.00008 0.00023 0.03852 70 2S -0.00011 0.00008 0.00214 0.00211 0.00548 71 10 H 1S -0.00002 -0.00007 -0.00011 0.00014 0.03833 72 2S -0.00003 -0.00014 0.00203 0.00187 0.00443 73 11 H 1S 0.00020 0.00020 -0.00007 -0.00009 0.07528 74 2S -0.00022 -0.00023 0.00029 -0.00020 0.00217 75 12 H 1S 0.00017 0.00019 -0.00008 -0.00004 0.07770 76 2S -0.00025 -0.00027 0.00002 0.00051 0.00320 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.85946 -0.69516 -0.58932 -0.49516 -0.47460 1 1 N 1S -0.13619 0.07372 0.03322 0.00446 0.00116 2 2S 0.28312 -0.15643 -0.07378 -0.01132 -0.00040 3 2PX 0.00518 0.11289 0.10307 0.05438 0.29153 4 2PY 0.05057 -0.00513 0.08385 -0.17516 -0.11545 5 2PZ 0.05161 -0.05040 -0.06552 0.19183 0.07635 6 3S 0.29110 -0.19863 -0.08834 -0.00821 -0.01039 7 3PX 0.00284 0.04321 0.05132 0.02948 0.14286 8 3PY 0.02335 -0.00827 0.03717 -0.07898 -0.06272 9 3PZ 0.02683 -0.02725 -0.03222 0.09301 0.03214 10 4XX 0.00257 0.00583 0.00329 -0.00473 -0.00177 11 4YY -0.00102 0.00122 0.00560 -0.01161 -0.00898 12 4ZZ -0.00078 -0.00315 -0.00753 0.01710 0.00756 13 4XY -0.00244 0.01023 0.01079 0.00572 0.01717 14 4XZ -0.00068 0.00392 0.00350 0.00278 0.00715 15 4YZ -0.00621 0.00474 0.00518 -0.00237 -0.00200 16 2 C 1S -0.05118 -0.11791 -0.11408 0.00323 -0.02613 17 2S 0.09898 0.23280 0.23513 -0.00573 0.05155 18 2PX -0.08807 0.10405 -0.03912 0.07718 -0.12176 19 2PY -0.02371 -0.01813 0.13282 -0.06097 -0.13596 20 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48 2PX -0.00011 -0.00046 0.00294 0.00000 0.00000 49 2PY -0.00017 -0.00018 -0.00024 -0.00001 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00161 0.00064 51 3S 0.00083 -0.00125 0.00183 0.00001 0.00000 52 3PX -0.00034 -0.00166 0.00072 0.00000 0.00000 53 3PY -0.00110 -0.00089 0.00033 -0.00001 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00210 0.00092 55 4XX -0.00002 -0.00003 -0.00008 0.00000 0.00000 56 4YY -0.00002 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 0.00002 0.00000 0.00000 0.00000 65 7 H 1S 0.00003 0.00000 0.00002 0.00001 0.00005 66 2S 0.00030 0.00023 -0.00003 0.00005 0.00029 67 8 H 1S 0.00003 0.00000 0.00002 0.00002 0.00006 68 2S 0.00037 0.00017 -0.00005 0.00003 0.00032 69 9 H 1S -0.00004 0.00326 -0.00001 0.00007 0.00406 70 2S 0.00020 0.00302 0.00000 0.00002 0.00096 71 10 H 1S 0.00065 0.00213 0.00010 0.00021 0.00439 72 2S 0.00174 0.00250 0.00004 0.00007 0.00124 73 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 74 2S -0.00025 0.00001 -0.00002 0.00000 0.00000 75 12 H 1S 0.00003 0.00001 0.00003 0.00009 0.00006 76 2S 0.00022 0.00038 -0.00005 0.00021 0.00020 46 47 48 49 50 46 4 N 1S 2.06094 47 2S -0.02666 0.39870 48 2PX 0.00000 0.00000 0.45299 49 2PY 0.00000 0.00000 0.00000 0.55055 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.57505 51 3S -0.03702 0.36327 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12113 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.19057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20635 55 4XX -0.00090 0.00158 0.00000 0.00000 0.00000 56 4YY -0.00071 -0.00336 0.00000 0.00000 0.00000 57 4ZZ -0.00070 -0.00375 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 -0.00016 0.00001 0.00005 0.00011 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00029 -0.00023 0.00033 0.00031 69 9 H 1S 0.00000 -0.00010 -0.00009 -0.00007 -0.00012 70 2S 0.00015 -0.00239 -0.00118 -0.00123 -0.00232 71 10 H 1S 0.00000 -0.00001 -0.00009 -0.00019 -0.00011 72 2S -0.00010 0.00138 -0.00213 -0.00506 -0.00301 73 11 H 1S -0.00156 0.02471 0.05198 0.04156 0.00115 74 2S 0.00046 -0.00626 0.02163 0.01761 0.00040 75 12 H 1S -0.00154 0.02429 0.00165 0.01900 0.07391 76 2S 0.00053 -0.00732 0.00073 0.00782 0.03179 51 52 53 54 55 51 3S 0.61008 52 3PX 0.00000 0.12460 53 3PY 0.00000 0.00000 0.26092 54 3PZ 0.00000 0.00000 0.00000 0.28892 55 4XX 0.00265 0.00000 0.00000 0.00000 0.00086 56 4YY -0.00549 0.00000 0.00000 0.00000 0.00011 57 4ZZ -0.00768 0.00000 0.00000 0.00000 -0.00030 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00004 -0.00011 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00009 -0.00003 -0.00002 0.00000 65 7 H 1S -0.00023 0.00009 -0.00005 -0.00010 0.00000 66 2S -0.00053 0.00262 -0.00011 0.00009 -0.00008 67 8 H 1S -0.00016 -0.00035 0.00002 -0.00011 0.00000 68 2S 0.00276 -0.00175 0.00229 0.00193 -0.00004 69 9 H 1S -0.00361 -0.00114 -0.00064 -0.00209 -0.00001 70 2S -0.01226 -0.00135 -0.00092 -0.00756 -0.00033 71 10 H 1S 0.00080 -0.00166 -0.00498 -0.00310 0.00000 72 2S 0.01513 -0.00678 -0.02228 -0.01394 -0.00005 73 11 H 1S 0.03121 0.04388 0.04161 -0.00013 0.00176 74 2S -0.02890 0.02973 0.03019 -0.00047 0.00154 75 12 H 1S 0.03013 0.00126 0.01188 0.07267 -0.00109 76 2S -0.03114 0.00077 0.00674 0.05278 -0.00220 56 57 58 59 60 56 4YY 0.00116 57 4ZZ -0.00023 0.00291 58 4XY 0.00000 0.00000 0.00189 59 4XZ 0.00000 0.00000 0.00000 0.00062 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00174 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00003 0.00003 -0.00002 -0.00001 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 69 9 H 1S 0.00002 0.00002 0.00005 0.00005 0.00003 70 2S 0.00008 0.00056 0.00013 0.00018 0.00011 71 10 H 1S 0.00001 -0.00001 0.00002 0.00002 0.00001 72 2S -0.00008 -0.00031 0.00001 0.00009 -0.00007 73 11 H 1S 0.00261 -0.00130 0.00537 -0.00022 -0.00016 74 2S 0.00263 -0.00207 0.00072 -0.00003 -0.00005 75 12 H 1S -0.00190 0.00900 0.00005 0.00043 0.00169 76 2S -0.00197 0.00679 0.00002 0.00007 0.00013 61 62 63 64 65 61 5 H 1S 0.20839 62 2S 0.08124 0.08947 63 6 H 1S -0.00117 -0.00872 0.20892 64 2S -0.00900 -0.01480 0.08326 0.09641 65 7 H 1S -0.00001 -0.00024 -0.00001 -0.00067 0.21825 66 2S -0.00038 -0.00203 -0.00092 -0.00465 0.12836 67 8 H 1S -0.00002 -0.00057 0.00000 0.00062 -0.00056 68 2S -0.00097 -0.00291 0.00061 0.00531 -0.00840 69 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2S -0.00001 -0.00020 -0.00004 -0.00070 0.00048 71 10 H 1S 0.00000 0.00001 0.00000 0.00057 -0.00001 72 2S -0.00001 -0.00012 0.00046 0.00485 -0.00070 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 -0.00001 0.00057 66 67 68 69 70 66 2S 0.20686 67 8 H 1S -0.00967 0.21581 68 2S -0.02952 0.10837 0.14962 69 9 H 1S 0.00043 -0.00001 -0.00112 0.21581 70 2S 0.00591 -0.00112 -0.00681 0.10837 0.14962 71 10 H 1S -0.00070 0.00000 0.00048 -0.00056 -0.00840 72 2S -0.00480 0.00043 0.00591 -0.00967 -0.02952 73 11 H 1S -0.00001 0.00000 -0.00001 -0.00002 -0.00097 74 2S -0.00012 0.00000 -0.00020 -0.00057 -0.00291 75 12 H 1S 0.00046 0.00000 -0.00004 0.00000 0.00061 76 2S 0.00485 -0.00002 -0.00070 0.00062 0.00531 71 72 73 74 75 71 10 H 1S 0.21825 72 2S 0.12836 0.20686 73 11 H 1S -0.00001 -0.00038 0.20839 74 2S -0.00024 -0.00203 0.08124 0.08947 75 12 H 1S -0.00001 -0.00092 -0.00117 -0.00872 0.20892 76 2S -0.00067 -0.00465 -0.00900 -0.01480 0.08326 76 76 2S 0.09641 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.78604 3 2PX 0.74446 4 2PY 0.85906 5 2PZ 0.88895 6 3S 0.90613 7 3PX 0.37079 8 3PY 0.55221 9 3PZ 0.59532 10 4XX 0.00776 11 4YY -0.00480 12 4ZZ 0.00069 13 4XY 0.01291 14 4XZ 0.00276 15 4YZ 0.00433 16 2 C 1S 1.99203 17 2S 0.68710 18 2PX 0.65112 19 2PY 0.69476 20 2PZ 0.72954 21 3S 0.54769 22 3PX 0.17786 23 3PY 0.27285 24 3PZ 0.33567 25 4XX -0.00031 26 4YY -0.00277 27 4ZZ 0.00449 28 4XY 0.01421 29 4XZ 0.00648 30 4YZ 0.01620 31 3 C 1S 1.99203 32 2S 0.68710 33 2PX 0.65112 34 2PY 0.69476 35 2PZ 0.72954 36 3S 0.54769 37 3PX 0.17786 38 3PY 0.27285 39 3PZ 0.33567 40 4XX -0.00031 41 4YY -0.00277 42 4ZZ 0.00449 43 4XY 0.01421 44 4XZ 0.00648 45 4YZ 0.01620 46 4 N 1S 1.99183 47 2S 0.78604 48 2PX 0.74446 49 2PY 0.85906 50 2PZ 0.88895 51 3S 0.90613 52 3PX 0.37079 53 3PY 0.55221 54 3PZ 0.59532 55 4XX 0.00776 56 4YY -0.00480 57 4ZZ 0.00069 58 4XY 0.01291 59 4XZ 0.00276 60 4YZ 0.00433 61 5 H 1S 0.51266 62 2S 0.19008 63 6 H 1S 0.51360 64 2S 0.19608 65 7 H 1S 0.53538 66 2S 0.36169 67 8 H 1S 0.53197 68 2S 0.31319 69 9 H 1S 0.53197 70 2S 0.31319 71 10 H 1S 0.53538 72 2S 0.36169 73 11 H 1S 0.51266 74 2S 0.19008 75 12 H 1S 0.51360 76 2S 0.19608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929669 0.297617 -0.052403 0.002822 0.309614 0.306961 2 C 0.297617 4.926212 0.368376 -0.052403 -0.032055 -0.036650 3 C -0.052403 0.368376 4.926211 0.297617 0.006099 -0.004045 4 N 0.002822 -0.052403 0.297617 6.929668 -0.000150 -0.000148 5 H 0.309614 -0.032055 0.006099 -0.000150 0.460350 -0.033681 6 H 0.306961 -0.036650 -0.004045 -0.000148 -0.033681 0.471852 7 H -0.046507 0.371709 -0.061008 0.001747 -0.002649 -0.006258 8 H -0.036025 0.370919 -0.027838 0.005231 -0.004467 0.006535 9 H 0.005231 -0.027838 0.370919 -0.036025 -0.000204 -0.000757 10 H 0.001747 -0.061008 0.371709 -0.046507 -0.000126 0.005881 11 H -0.000150 0.006099 -0.032055 0.309614 0.000005 -0.000001 12 H -0.000148 -0.004045 -0.036650 0.306961 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.046507 -0.036025 0.005231 0.001747 -0.000150 -0.000148 2 C 0.371709 0.370919 -0.027838 -0.061008 0.006099 -0.004045 3 C -0.061008 -0.027838 0.370919 0.371709 -0.032055 -0.036650 4 N 0.001747 0.005231 -0.036025 -0.046507 0.309614 0.306961 5 H -0.002649 -0.004467 -0.000204 -0.000126 0.000005 -0.000001 6 H -0.006258 0.006535 -0.000757 0.005881 -0.000001 -0.000013 7 H 0.681833 -0.048160 0.006820 -0.006210 -0.000126 0.005881 8 H -0.048160 0.582165 -0.009056 0.006820 -0.000204 -0.000757 9 H 0.006820 -0.009056 0.582165 -0.048161 -0.004467 0.006535 10 H -0.006210 0.006820 -0.048161 0.681833 -0.002649 -0.006258 11 H -0.000126 -0.000204 -0.004467 -0.002649 0.460349 -0.033681 12 H 0.005881 -0.000757 0.006535 -0.006258 -0.033681 0.471852 Mulliken atomic charges: 1 1 N -0.718427 2 C -0.126933 3 C -0.126933 4 N -0.718427 5 H 0.297267 6 H 0.290325 7 H 0.102929 8 H 0.154838 9 H 0.154839 10 H 0.102929 11 H 0.297267 12 H 0.290325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.130835 2 C 0.130835 3 C 0.130835 4 N -0.130835 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.433649 2 C 0.375178 3 C 0.375179 4 N -0.433651 5 H 0.115686 6 H 0.114541 7 H -0.130796 8 H -0.040960 9 H -0.040960 10 H -0.130796 11 H 0.115686 12 H 0.114541 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.203422 2 C 0.203422 3 C 0.203423 4 N -0.203423 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0661 Tot= 2.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0451 YY= -27.0044 ZZ= -25.9403 XY= -4.2716 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2849 YY= -1.6745 ZZ= -0.6104 XY= -4.2716 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1946 XYY= 0.0000 XXY= 0.0000 XXZ= 9.4619 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2159 XYZ= 5.8255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.0398 YYYY= -76.2714 ZZZZ= -44.2227 XXXY= -24.8152 XXXZ= 0.0000 YYYX= -2.3549 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6496 XXZZ= -66.1005 YYZZ= -18.5894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5833 N-N= 1.316191195669D+02 E-N=-7.059963456316D+02 KE= 1.886860962507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30814 21.95988 2 (A)--O -14.30814 21.95963 3 (A)--O -10.19898 15.88309 4 (A)--O -10.19876 15.88888 5 (A)--O -0.88439 1.68829 6 (A)--O -0.85946 1.81565 7 (A)--O -0.69516 1.57718 8 (A)--O -0.58932 1.37155 9 (A)--O -0.49516 1.10688 10 (A)--O -0.47460 1.34043 11 (A)--O -0.44327 1.30250 12 (A)--O -0.43235 1.11914 13 (A)--O -0.38540 1.53038 14 (A)--O -0.34525 1.35937 15 (A)--O -0.34413 1.15494 16 (A)--O -0.23374 1.60960 17 (A)--O -0.22636 1.67567 18 (A)--V 0.08319 1.13668 19 (A)--V 0.08356 0.97787 20 (A)--V 0.13996 0.94095 21 (A)--V 0.14194 0.99554 22 (A)--V 0.15816 1.06625 23 (A)--V 0.18042 1.13808 24 (A)--V 0.18509 1.16008 25 (A)--V 0.21449 1.07581 26 (A)--V 0.24003 1.54977 27 (A)--V 0.26395 1.51740 28 (A)--V 0.26758 2.22111 29 (A)--V 0.54635 1.79036 30 (A)--V 0.56136 2.13816 31 (A)--V 0.57297 2.02613 32 (A)--V 0.59770 1.82646 33 (A)--V 0.67320 2.28079 34 (A)--V 0.68986 2.44085 35 (A)--V 0.72999 2.45182 36 (A)--V 0.74866 2.70889 37 (A)--V 0.78533 2.62710 38 (A)--V 0.81122 2.16655 39 (A)--V 0.83260 2.49037 40 (A)--V 0.84139 2.71266 41 (A)--V 0.90509 2.77566 42 (A)--V 0.91459 2.42305 43 (A)--V 0.91841 3.21826 44 (A)--V 0.94849 2.88928 45 (A)--V 0.95296 2.57856 46 (A)--V 0.97129 2.74961 47 (A)--V 0.97957 2.79112 48 (A)--V 1.01305 2.21415 49 (A)--V 1.11986 2.25015 50 (A)--V 1.36404 2.40675 51 (A)--V 1.37168 2.38982 52 (A)--V 1.45886 2.62688 53 (A)--V 1.47813 2.54928 54 (A)--V 1.62288 2.84795 55 (A)--V 1.65654 2.62650 56 (A)--V 1.80313 2.96591 57 (A)--V 1.88279 3.18001 58 (A)--V 1.93224 3.12706 59 (A)--V 1.94076 3.34809 60 (A)--V 2.01294 3.36534 61 (A)--V 2.02053 3.50742 62 (A)--V 2.13198 3.42315 63 (A)--V 2.14266 3.40944 64 (A)--V 2.27603 3.54401 65 (A)--V 2.32634 3.68356 66 (A)--V 2.33627 3.65596 67 (A)--V 2.43316 3.79293 68 (A)--V 2.44308 3.80314 69 (A)--V 2.51683 3.90141 70 (A)--V 2.57981 4.20726 71 (A)--V 2.73915 4.29648 72 (A)--V 2.80833 4.40567 73 (A)--V 3.74174 9.78047 74 (A)--V 3.82780 9.98580 75 (A)--V 4.22971 10.22867 76 (A)--V 4.45812 10.35343 Total kinetic energy from orbitals= 1.886860962507D+02 Exact polarizability: 43.009 0.295 34.010 0.000 0.000 32.140 Approx polarizability: 49.928 1.439 45.709 0.000 0.000 44.515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014941 0.000020531 -0.000038554 2 6 0.000011968 -0.000008014 0.000055332 3 6 -0.000011858 -0.000007602 -0.000055865 4 7 -0.000015309 0.000020317 0.000039103 5 1 -0.000004011 -0.000004118 -0.000005638 6 1 0.000001598 -0.000008212 0.000000845 7 1 0.000003079 0.000005570 -0.000019822 8 1 0.000015266 -0.000005547 -0.000021546 9 1 -0.000015175 -0.000005838 0.000021620 10 1 -0.000003155 0.000005422 0.000019926 11 1 0.000004222 -0.000004175 0.000005572 12 1 -0.000001565 -0.000008334 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055865 RMS 0.000019365 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000015( 1) 0.000021( 13) -0.000039( 25) 2 C 0.000012( 2) -0.000008( 14) 0.000055( 26) 3 C -0.000012( 3) -0.000008( 15) -0.000056( 27) 4 N -0.000015( 4) 0.000020( 16) 0.000039( 28) 5 H -0.000004( 5) -0.000004( 17) -0.000006( 29) 6 H 0.000002( 6) -0.000008( 18) 0.000001( 30) 7 H 0.000003( 7) 0.000006( 19) -0.000020( 31) 8 H 0.000015( 8) -0.000006( 20) -0.000022( 32) 9 H -0.000015( 9) -0.000006( 21) 0.000022( 33) 10 H -0.000003( 10) 0.000005( 22) 0.000020( 34) 11 H 0.000004( 11) -0.000004( 23) 0.000006( 35) 12 H -0.000002( 12) -0.000008( 24) -0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000055865 RMS 0.000019365 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.509249185 A.U. after 8 cycles Convg = 0.8017D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31294 -14.30337 -10.20037 -10.19738 -0.88506 Alpha occ. eigenvalues -- -0.85884 -0.69519 -0.58932 -0.49564 -0.47449 Alpha occ. eigenvalues -- -0.44320 -0.43227 -0.38532 -0.34551 -0.34378 Alpha occ. eigenvalues -- -0.23569 -0.22441 Alpha virt. eigenvalues -- 0.07825 0.08817 0.13751 0.14391 0.15800 Alpha virt. eigenvalues -- 0.18032 0.18584 0.21466 0.23996 0.26342 Alpha virt. eigenvalues -- 0.26823 0.54632 0.56130 0.57294 0.59766 Alpha virt. eigenvalues -- 0.67318 0.68986 0.72863 0.75003 0.78525 Alpha virt. eigenvalues -- 0.81122 0.83244 0.84156 0.90361 0.91402 Alpha virt. eigenvalues -- 0.92020 0.94706 0.95408 0.97115 0.98020 Alpha virt. eigenvalues -- 1.01319 1.11993 1.36368 1.37199 1.45879 Alpha virt. eigenvalues -- 1.47820 1.62288 1.65656 1.80304 1.88279 Alpha virt. eigenvalues -- 1.93226 1.94076 2.01281 2.02063 2.13192 Alpha virt. eigenvalues -- 2.14271 2.27602 2.32632 2.33629 2.43316 Alpha virt. eigenvalues -- 2.44295 2.51696 2.57984 2.73911 2.80840 Alpha virt. eigenvalues -- 3.74146 3.82806 4.22969 4.45813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.923276 0.300905 -0.053266 0.002823 0.311307 0.307632 2 C 0.300905 4.918469 0.368213 -0.051536 -0.031508 -0.036400 3 C -0.053266 0.368213 4.934668 0.294108 0.006053 -0.004258 4 N 0.002823 -0.051536 0.294108 6.936357 -0.000148 -0.000147 5 H 0.311307 -0.031508 0.006053 -0.000148 0.451569 -0.033149 6 H 0.307632 -0.036400 -0.004258 -0.000147 -0.033149 0.468654 7 H -0.046123 0.370726 -0.062098 0.001770 -0.002576 -0.006268 8 H -0.036137 0.371576 -0.028169 0.004931 -0.004470 0.006493 9 H 0.005537 -0.027496 0.370220 -0.035909 -0.000197 -0.000755 10 H 0.001726 -0.059933 0.372635 -0.046878 -0.000129 0.005797 11 H -0.000153 0.006144 -0.032613 0.307770 0.000005 -0.000001 12 H -0.000150 -0.003824 -0.036910 0.306252 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.046123 -0.036137 0.005537 0.001726 -0.000153 -0.000150 2 C 0.370726 0.371576 -0.027496 -0.059933 0.006144 -0.003824 3 C -0.062098 -0.028169 0.370220 0.372635 -0.032613 -0.036910 4 N 0.001770 0.004931 -0.035909 -0.046878 0.307770 0.306252 5 H -0.002576 -0.004470 -0.000197 -0.000129 0.000005 -0.000001 6 H -0.006268 0.006493 -0.000755 0.005797 -0.000001 -0.000013 7 H 0.684451 -0.048409 0.006855 -0.006213 -0.000124 0.005974 8 H -0.048409 0.582901 -0.009060 0.006789 -0.000212 -0.000761 9 H 0.006855 -0.009060 0.581456 -0.047929 -0.004461 0.006579 10 H -0.006213 0.006789 -0.047929 0.679276 -0.002722 -0.006251 11 H -0.000124 -0.000212 -0.004461 -0.002722 0.469347 -0.034212 12 H 0.005974 -0.000761 0.006579 -0.006251 -0.034212 0.475081 Mulliken atomic charges: 1 1 N -0.717376 2 C -0.125336 3 C -0.128582 4 N -0.719392 5 H 0.303246 6 H 0.292416 7 H 0.102036 8 H 0.154528 9 H 0.155159 10 H 0.103832 11 H 0.291232 12 H 0.288236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.121714 2 C 0.131229 3 C 0.130410 4 N -0.139924 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.435564 2 C 0.376804 3 C 0.373441 4 N -0.431604 5 H 0.123833 6 H 0.117328 7 H -0.132753 8 H -0.041131 9 H -0.040740 10 H -0.128819 11 H 0.107441 12 H 0.111763 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.194403 2 C 0.202921 3 C 0.203882 4 N -0.212400 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2066 Y= -0.0014 Z= 2.0660 Tot= 2.0763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0461 YY= -27.0047 ZZ= -25.9406 XY= -4.2711 XZ= -0.0060 YZ= -0.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2844 YY= -1.6743 ZZ= -0.6101 XY= -4.2711 XZ= -0.0060 YZ= -0.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6323 YYY= -0.0104 ZZZ= 2.1944 XYY= -0.1789 XXY= 0.0766 XXZ= 9.4620 XZZ= -0.1176 YZZ= -0.0235 YYZ= 1.2158 XYZ= 5.8253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.0594 YYYY= -76.2728 ZZZZ= -44.2234 XXXY= -24.8098 XXXZ= 0.0255 YYYX= -2.3539 YYYZ= -0.0436 ZZZX= -0.0415 ZZZY= -0.0412 XXYY= -71.6516 XXZZ= -66.1016 YYZZ= -18.5898 XXYZ= -0.0634 YYXZ= -0.0091 ZZXY= 0.5835 N-N= 1.316191195669D+02 E-N=-7.059962330621D+02 KE= 1.886861235731D+02 Exact polarizability: 43.016 0.295 34.011 0.022 0.059 32.138 Approx polarizability: 49.940 1.439 45.713 0.043 0.094 44.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001048732 0.000318301 0.000151797 2 6 -0.000912974 -0.000237307 0.000087328 3 6 -0.001020536 -0.000282622 -0.000071981 4 7 0.001097403 0.000402313 -0.000199883 5 1 -0.000073997 -0.000265829 -0.000222059 6 1 -0.000241904 0.000009683 -0.000093244 7 1 0.000189177 0.000113325 0.000109619 8 1 -0.000025628 0.000012622 0.000011699 9 1 -0.000003393 0.000061581 -0.000003341 10 1 0.000215680 0.000137072 -0.000115068 11 1 -0.000031226 -0.000282685 0.000229273 12 1 -0.000241335 0.000013547 0.000115860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097403 RMS 0.000379924 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.509249190 A.U. after 8 cycles Convg = 0.8017D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31294 -14.30337 -10.20037 -10.19738 -0.88506 Alpha occ. eigenvalues -- -0.85884 -0.69519 -0.58932 -0.49564 -0.47449 Alpha occ. eigenvalues -- -0.44320 -0.43227 -0.38532 -0.34551 -0.34378 Alpha occ. eigenvalues -- -0.23569 -0.22441 Alpha virt. eigenvalues -- 0.07825 0.08817 0.13751 0.14391 0.15800 Alpha virt. eigenvalues -- 0.18032 0.18584 0.21466 0.23996 0.26342 Alpha virt. eigenvalues -- 0.26823 0.54632 0.56130 0.57294 0.59766 Alpha virt. eigenvalues -- 0.67318 0.68986 0.72863 0.75003 0.78525 Alpha virt. eigenvalues -- 0.81122 0.83244 0.84156 0.90361 0.91402 Alpha virt. eigenvalues -- 0.92020 0.94706 0.95408 0.97115 0.98020 Alpha virt. eigenvalues -- 1.01319 1.11993 1.36368 1.37199 1.45879 Alpha virt. eigenvalues -- 1.47820 1.62288 1.65656 1.80304 1.88279 Alpha virt. eigenvalues -- 1.93226 1.94076 2.01281 2.02063 2.13192 Alpha virt. eigenvalues -- 2.14271 2.27602 2.32632 2.33629 2.43316 Alpha virt. eigenvalues -- 2.44295 2.51696 2.57984 2.73911 2.80840 Alpha virt. eigenvalues -- 3.74146 3.82806 4.22969 4.45813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.936357 0.294108 -0.051536 0.002823 0.307769 0.306252 2 C 0.294108 4.934669 0.368213 -0.053266 -0.032613 -0.036910 3 C -0.051536 0.368213 4.918468 0.300905 0.006144 -0.003824 4 N 0.002823 -0.053266 0.300905 6.923276 -0.000153 -0.000150 5 H 0.307769 -0.032613 0.006144 -0.000153 0.469347 -0.034212 6 H 0.306252 -0.036910 -0.003824 -0.000150 -0.034212 0.475081 7 H -0.046878 0.372635 -0.059933 0.001726 -0.002722 -0.006251 8 H -0.035909 0.370219 -0.027496 0.005537 -0.004461 0.006579 9 H 0.004931 -0.028169 0.371576 -0.036137 -0.000212 -0.000761 10 H 0.001770 -0.062099 0.370727 -0.046124 -0.000124 0.005974 11 H -0.000148 0.006053 -0.031508 0.311307 0.000005 -0.000001 12 H -0.000147 -0.004258 -0.036400 0.307632 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.046878 -0.035909 0.004931 0.001770 -0.000148 -0.000147 2 C 0.372635 0.370219 -0.028169 -0.062099 0.006053 -0.004258 3 C -0.059933 -0.027496 0.371576 0.370727 -0.031508 -0.036400 4 N 0.001726 0.005537 -0.036137 -0.046124 0.311307 0.307632 5 H -0.002722 -0.004461 -0.000212 -0.000124 0.000005 -0.000001 6 H -0.006251 0.006579 -0.000761 0.005974 -0.000001 -0.000013 7 H 0.679275 -0.047929 0.006789 -0.006213 -0.000129 0.005797 8 H -0.047929 0.581456 -0.009060 0.006855 -0.000197 -0.000755 9 H 0.006789 -0.009060 0.582901 -0.048409 -0.004470 0.006493 10 H -0.006213 0.006855 -0.048409 0.684452 -0.002576 -0.006268 11 H -0.000129 -0.000197 -0.004470 -0.002576 0.451569 -0.033149 12 H 0.005797 -0.000755 0.006493 -0.006268 -0.033149 0.468654 Mulliken atomic charges: 1 1 N -0.719392 2 C -0.128582 3 C -0.125335 4 N -0.717377 5 H 0.291232 6 H 0.288236 7 H 0.103833 8 H 0.155159 9 H 0.154528 10 H 0.102036 11 H 0.303246 12 H 0.292416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.139924 2 C 0.130410 3 C 0.131229 4 N -0.121714 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.431603 2 C 0.373440 3 C 0.376806 4 N -0.435565 5 H 0.107441 6 H 0.111763 7 H -0.128818 8 H -0.040740 9 H -0.041131 10 H -0.132753 11 H 0.123833 12 H 0.117329 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212400 2 C 0.203881 3 C 0.202922 4 N -0.194403 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2066 Y= 0.0014 Z= 2.0660 Tot= 2.0763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0461 YY= -27.0047 ZZ= -25.9406 XY= -4.2711 XZ= 0.0060 YZ= 0.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2844 YY= -1.6743 ZZ= -0.6101 XY= -4.2711 XZ= 0.0060 YZ= 0.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6324 YYY= 0.0104 ZZZ= 2.1944 XYY= 0.1789 XXY= -0.0766 XXZ= 9.4620 XZZ= 0.1176 YZZ= 0.0235 YYZ= 1.2158 XYZ= 5.8253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.0594 YYYY= -76.2728 ZZZZ= -44.2234 XXXY= -24.8098 XXXZ= -0.0255 YYYX= -2.3539 YYYZ= 0.0436 ZZZX= 0.0414 ZZZY= 0.0412 XXYY= -71.6516 XXZZ= -66.1016 YYZZ= -18.5898 XXYZ= 0.0635 YYXZ= 0.0091 ZZXY= 0.5835 N-N= 1.316191195669D+02 E-N=-7.059962330137D+02 KE= 1.886861235710D+02 Exact polarizability: 43.016 0.295 34.011 -0.022 -0.059 32.138 Approx polarizability: 49.940 1.439 45.713 -0.043 -0.094 44.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001097257 -0.000401903 -0.000199615 2 6 0.001020180 0.000282330 -0.000072122 3 6 0.000912627 0.000237019 0.000087467 4 7 -0.001048591 -0.000317891 0.000151531 5 1 0.000031304 0.000282507 0.000229260 6 1 0.000241300 -0.000013566 0.000115734 7 1 -0.000215667 -0.000137003 -0.000114988 8 1 0.000003544 -0.000061571 -0.000003337 9 1 0.000025779 -0.000012612 0.000011694 10 1 -0.000189165 -0.000113256 0.000109541 11 1 0.000074076 0.000265649 -0.000222046 12 1 0.000241869 -0.000009701 -0.000093119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097257 RMS 0.000379801 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.509233116 A.U. after 8 cycles Convg = 0.5459D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30816 -14.30814 -10.20012 -10.19763 -0.88440 Alpha occ. eigenvalues -- -0.85947 -0.69517 -0.58933 -0.49517 -0.47461 Alpha occ. eigenvalues -- -0.44332 -0.43232 -0.38541 -0.34541 -0.34397 Alpha occ. eigenvalues -- -0.23375 -0.22637 Alpha virt. eigenvalues -- 0.08300 0.08359 0.13985 0.14204 0.15803 Alpha virt. eigenvalues -- 0.17998 0.18560 0.21463 0.24002 0.26396 Alpha virt. eigenvalues -- 0.26758 0.54633 0.56127 0.57304 0.59769 Alpha virt. eigenvalues -- 0.67320 0.68987 0.72995 0.74870 0.78531 Alpha virt. eigenvalues -- 0.81122 0.83230 0.84167 0.90506 0.91456 Alpha virt. eigenvalues -- 0.91839 0.94841 0.95304 0.97107 0.97988 Alpha virt. eigenvalues -- 1.01305 1.11986 1.36404 1.37167 1.45886 Alpha virt. eigenvalues -- 1.47813 1.62287 1.65654 1.80312 1.88278 Alpha virt. eigenvalues -- 1.93222 1.94076 2.01292 2.02054 2.13198 Alpha virt. eigenvalues -- 2.14265 2.27602 2.32633 2.33627 2.43315 Alpha virt. eigenvalues -- 2.44307 2.51682 2.57980 2.73914 2.80832 Alpha virt. eigenvalues -- 3.74173 3.82779 4.22970 4.45812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.924025 0.299660 -0.052577 0.002822 0.308330 0.308099 2 C 0.299660 4.927705 0.368297 -0.052228 -0.032299 -0.036392 3 C -0.052577 0.368297 4.925136 0.295526 0.006158 -0.003931 4 N 0.002822 -0.052228 0.295526 6.935394 -0.000153 -0.000145 5 H 0.308330 -0.032299 0.006158 -0.000153 0.465674 -0.033667 6 H 0.308099 -0.036392 -0.003931 -0.000145 -0.033667 0.467227 7 H -0.046755 0.368637 -0.061424 0.001762 -0.002791 -0.006288 8 H -0.036242 0.369381 -0.027779 0.005374 -0.004505 0.006559 9 H 0.005089 -0.027892 0.372370 -0.035805 -0.000204 -0.000739 10 H 0.001730 -0.060592 0.374624 -0.046252 -0.000121 0.005731 11 H -0.000148 0.006041 -0.031804 0.310846 0.000005 -0.000001 12 H -0.000152 -0.004163 -0.036908 0.305788 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.046755 -0.036242 0.005089 0.001730 -0.000148 -0.000152 2 C 0.368637 0.369381 -0.027892 -0.060592 0.006041 -0.004163 3 C -0.061424 -0.027779 0.372370 0.374624 -0.031804 -0.036908 4 N 0.001762 0.005374 -0.035805 -0.046252 0.310846 0.305788 5 H -0.002791 -0.004505 -0.000204 -0.000121 0.000005 -0.000001 6 H -0.006288 0.006559 -0.000739 0.005731 -0.000001 -0.000013 7 H 0.693634 -0.049677 0.006827 -0.006210 -0.000132 0.006036 8 H -0.049677 0.590689 -0.009056 0.006812 -0.000205 -0.000776 9 H 0.006827 -0.009056 0.573765 -0.046671 -0.004428 0.006510 10 H -0.006210 0.006812 -0.046671 0.670246 -0.002512 -0.006228 11 H -0.000132 -0.000205 -0.004428 -0.002512 0.455083 -0.033697 12 H 0.006036 -0.000776 0.006510 -0.006228 -0.033697 0.476521 Mulliken atomic charges: 1 1 N -0.713882 2 C -0.126156 3 C -0.127688 4 N -0.722928 5 H 0.293573 6 H 0.293560 7 H 0.096381 8 H 0.149425 9 H 0.160233 10 H 0.109445 11 H 0.300952 12 H 0.287084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.126748 2 C 0.119651 3 C 0.141990 4 N -0.134893 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.430870 2 C 0.380657 3 C 0.369681 4 N -0.436407 5 H 0.111603 6 H 0.118269 7 H -0.137759 8 H -0.045974 9 H -0.035929 10 H -0.123854 11 H 0.119785 12 H 0.110796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.200997 2 C 0.196925 3 C 0.209899 4 N -0.205826 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.1633 Z= 2.0660 Tot= 2.0724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0450 YY= -27.0051 ZZ= -25.9408 XY= -4.2714 XZ= -0.0431 YZ= -0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= -1.6748 ZZ= -0.6105 XY= -4.2714 XZ= -0.0431 YZ= -0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0653 YYY= -0.4081 ZZZ= 2.1944 XYY= 0.0423 XXY= -0.3808 XXZ= 9.4617 XZZ= -0.0146 YZZ= -0.1790 YYZ= 1.2156 XYZ= 5.8254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.0424 YYYY= -76.2749 ZZZZ= -44.2246 XXXY= -24.8137 XXXZ= -0.2439 YYYX= -2.3541 YYYZ= -0.0543 ZZZX= -0.0973 ZZZY= -0.0336 XXYY= -71.6506 XXZZ= -66.1011 YYZZ= -18.5908 XXYZ= -0.0366 YYXZ= -0.0366 ZZXY= 0.5836 N-N= 1.316191195669D+02 E-N=-7.059961978660D+02 KE= 1.886860865940D+02 Exact polarizability: 43.010 0.296 34.010 0.059 0.045 32.139 Approx polarizability: 49.931 1.439 45.712 0.078 0.083 44.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000267767 0.000743818 0.000292957 2 6 -0.000266503 -0.000560516 -0.000176844 3 6 -0.000368018 -0.000581782 0.000192736 4 7 0.000314374 0.000817679 -0.000341548 5 1 -0.000132271 -0.000144210 -0.000038053 6 1 0.000027437 -0.000412976 -0.000273431 7 1 0.000110852 0.000261201 0.000325687 8 1 -0.000012234 0.000066942 -0.000177974 9 1 0.000009226 0.000101069 0.000183311 10 1 0.000139246 0.000267273 -0.000328938 11 1 -0.000115124 -0.000155727 0.000046879 12 1 0.000025247 -0.000402770 0.000295219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817679 RMS 0.000314632 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.509233123 A.U. after 8 cycles Convg = 0.5459D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30816 -14.30814 -10.20012 -10.19763 -0.88440 Alpha occ. eigenvalues -- -0.85947 -0.69517 -0.58933 -0.49517 -0.47461 Alpha occ. eigenvalues -- -0.44332 -0.43232 -0.38541 -0.34541 -0.34397 Alpha occ. eigenvalues -- -0.23375 -0.22637 Alpha virt. eigenvalues -- 0.08300 0.08359 0.13985 0.14204 0.15803 Alpha virt. eigenvalues -- 0.17998 0.18560 0.21463 0.24002 0.26396 Alpha virt. eigenvalues -- 0.26758 0.54633 0.56127 0.57304 0.59769 Alpha virt. eigenvalues -- 0.67320 0.68987 0.72995 0.74870 0.78531 Alpha virt. eigenvalues -- 0.81122 0.83230 0.84167 0.90506 0.91456 Alpha virt. eigenvalues -- 0.91839 0.94841 0.95304 0.97107 0.97988 Alpha virt. eigenvalues -- 1.01305 1.11986 1.36404 1.37167 1.45886 Alpha virt. eigenvalues -- 1.47813 1.62287 1.65654 1.80312 1.88278 Alpha virt. eigenvalues -- 1.93222 1.94076 2.01292 2.02054 2.13198 Alpha virt. eigenvalues -- 2.14265 2.27602 2.32633 2.33627 2.43315 Alpha virt. eigenvalues -- 2.44307 2.51682 2.57980 2.73914 2.80832 Alpha virt. eigenvalues -- 3.74173 3.82779 4.22970 4.45812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.935394 0.295526 -0.052228 0.002822 0.310846 0.305787 2 C 0.295526 4.925137 0.368297 -0.052577 -0.031804 -0.036908 3 C -0.052228 0.368297 4.927704 0.299660 0.006041 -0.004163 4 N 0.002822 -0.052577 0.299660 6.924025 -0.000148 -0.000152 5 H 0.310846 -0.031804 0.006041 -0.000148 0.455083 -0.033697 6 H 0.305787 -0.036908 -0.004163 -0.000152 -0.033697 0.476521 7 H -0.046252 0.374623 -0.060592 0.001730 -0.002512 -0.006228 8 H -0.035805 0.372370 -0.027892 0.005089 -0.004428 0.006510 9 H 0.005374 -0.027780 0.369381 -0.036242 -0.000205 -0.000776 10 H 0.001762 -0.061424 0.368638 -0.046755 -0.000132 0.006036 11 H -0.000153 0.006158 -0.032299 0.308331 0.000005 -0.000001 12 H -0.000145 -0.003931 -0.036392 0.308099 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.046252 -0.035805 0.005374 0.001762 -0.000153 -0.000145 2 C 0.374623 0.372370 -0.027780 -0.061424 0.006158 -0.003931 3 C -0.060592 -0.027892 0.369381 0.368638 -0.032299 -0.036392 4 N 0.001730 0.005089 -0.036242 -0.046755 0.308331 0.308099 5 H -0.002512 -0.004428 -0.000205 -0.000132 0.000005 -0.000001 6 H -0.006228 0.006510 -0.000776 0.006036 -0.000001 -0.000013 7 H 0.670246 -0.046671 0.006812 -0.006210 -0.000121 0.005731 8 H -0.046671 0.573765 -0.009056 0.006827 -0.000204 -0.000739 9 H 0.006812 -0.009056 0.590689 -0.049678 -0.004505 0.006559 10 H -0.006210 0.006827 -0.049678 0.693635 -0.002791 -0.006288 11 H -0.000121 -0.000204 -0.004505 -0.002791 0.465673 -0.033667 12 H 0.005731 -0.000739 0.006559 -0.006288 -0.033667 0.467227 Mulliken atomic charges: 1 1 N -0.722928 2 C -0.127688 3 C -0.126155 4 N -0.713882 5 H 0.300952 6 H 0.287083 7 H 0.109445 8 H 0.160233 9 H 0.149425 10 H 0.096381 11 H 0.293574 12 H 0.293561 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.134893 2 C 0.141990 3 C 0.119651 4 N -0.126748 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.436406 2 C 0.369680 3 C 0.380658 4 N -0.430871 5 H 0.119784 6 H 0.110795 7 H -0.123854 8 H -0.035929 9 H -0.045973 10 H -0.137759 11 H 0.111604 12 H 0.118270 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.205826 2 C 0.209898 3 C 0.196926 4 N -0.200998 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.1634 Z= 2.0660 Tot= 2.0724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0450 YY= -27.0051 ZZ= -25.9408 XY= -4.2714 XZ= 0.0431 YZ= 0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= -1.6748 ZZ= -0.6105 XY= -4.2714 XZ= 0.0431 YZ= 0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0653 YYY= 0.4081 ZZZ= 2.1944 XYY= -0.0423 XXY= 0.3808 XXZ= 9.4617 XZZ= 0.0146 YZZ= 0.1790 YYZ= 1.2156 XYZ= 5.8254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.0424 YYYY= -76.2749 ZZZZ= -44.2246 XXXY= -24.8137 XXXZ= 0.2439 YYYX= -2.3541 YYYZ= 0.0543 ZZZX= 0.0973 ZZZY= 0.0336 XXYY= -71.6506 XXZZ= -66.1011 YYZZ= -18.5908 XXYZ= 0.0366 YYXZ= 0.0366 ZZXY= 0.5836 N-N= 1.316191195669D+02 E-N=-7.059961978881D+02 KE= 1.886860865828D+02 Exact polarizability: 43.010 0.296 34.010 -0.059 -0.045 32.139 Approx polarizability: 49.931 1.439 45.712 -0.078 -0.083 44.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000314231 -0.000817267 -0.000341279 2 6 0.000367665 0.000581490 0.000192595 3 6 0.000266154 0.000560227 -0.000176706 4 7 -0.000267624 -0.000743410 0.000292693 5 1 0.000115204 0.000155546 0.000046866 6 1 -0.000025282 0.000402751 0.000295093 7 1 -0.000139234 -0.000267204 -0.000328858 8 1 -0.000009074 -0.000101059 0.000183315 9 1 0.000012385 -0.000066932 -0.000177978 10 1 -0.000110840 -0.000261132 0.000325608 11 1 0.000132350 0.000144032 -0.000038041 12 1 -0.000027472 0.000412958 -0.000273307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817267 RMS 0.000314481 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.507693735 A.U. after 8 cycles Convg = 0.5669D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 36.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30851 -14.30851 -10.19906 -10.19885 -0.88475 Alpha occ. eigenvalues -- -0.85990 -0.69537 -0.58949 -0.49540 -0.47475 Alpha occ. eigenvalues -- -0.44389 -0.43286 -0.38548 -0.34520 -0.34398 Alpha occ. eigenvalues -- -0.23377 -0.22639 Alpha virt. eigenvalues -- 0.08183 0.08227 0.14054 0.14078 0.15896 Alpha virt. eigenvalues -- 0.17869 0.18329 0.21599 0.23977 0.26355 Alpha virt. eigenvalues -- 0.26753 0.54619 0.56146 0.57289 0.59764 Alpha virt. eigenvalues -- 0.67366 0.68958 0.72999 0.74887 0.78562 Alpha virt. eigenvalues -- 0.81110 0.83198 0.84083 0.90514 0.91480 Alpha virt. eigenvalues -- 0.91765 0.94856 0.95202 0.97100 0.97902 Alpha virt. eigenvalues -- 1.01307 1.11977 1.36368 1.37167 1.45879 Alpha virt. eigenvalues -- 1.47788 1.62275 1.65657 1.80284 1.88250 Alpha virt. eigenvalues -- 1.93215 1.94066 2.01289 2.02048 2.13182 Alpha virt. eigenvalues -- 2.14254 2.27594 2.32623 2.33621 2.43304 Alpha virt. eigenvalues -- 2.44288 2.51663 2.57971 2.73903 2.80822 Alpha virt. eigenvalues -- 3.74152 3.82755 4.22964 4.45805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.926144 0.298278 -0.052302 0.002824 0.309969 0.305139 2 C 0.298278 4.927351 0.368738 -0.052302 -0.031933 -0.037029 3 C -0.052302 0.368738 4.927350 0.298279 0.006087 -0.004122 4 N 0.002824 -0.052302 0.298279 6.926144 -0.000150 -0.000154 5 H 0.309969 -0.031933 0.006087 -0.000150 0.459221 -0.033972 6 H 0.305139 -0.037029 -0.004122 -0.000154 -0.033972 0.479787 7 H -0.047161 0.369029 -0.061909 0.001749 -0.002663 -0.006500 8 H -0.035334 0.372589 -0.027217 0.005072 -0.004442 0.006547 9 H 0.005072 -0.027217 0.372589 -0.035334 -0.000196 -0.000767 10 H 0.001749 -0.061909 0.369029 -0.047161 -0.000131 0.006028 11 H -0.000150 0.006087 -0.031933 0.309970 0.000004 -0.000001 12 H -0.000154 -0.004122 -0.037029 0.305139 -0.000001 -0.000014 7 8 9 10 11 12 1 N -0.047161 -0.035334 0.005072 0.001749 -0.000150 -0.000154 2 C 0.369029 0.372589 -0.027217 -0.061909 0.006087 -0.004122 3 C -0.061909 -0.027217 0.372589 0.369029 -0.031933 -0.037029 4 N 0.001749 0.005072 -0.035334 -0.047161 0.309970 0.305139 5 H -0.002663 -0.004442 -0.000196 -0.000131 0.000004 -0.000001 6 H -0.006500 0.006547 -0.000767 0.006028 -0.000001 -0.000014 7 H 0.693266 -0.048089 0.006800 -0.006292 -0.000131 0.006028 8 H -0.048089 0.571401 -0.008862 0.006800 -0.000196 -0.000767 9 H 0.006800 -0.008862 0.571401 -0.048089 -0.004442 0.006547 10 H -0.006292 0.006800 -0.048089 0.693267 -0.002663 -0.006500 11 H -0.000131 -0.000196 -0.004442 -0.002663 0.459221 -0.033972 12 H 0.006028 -0.000767 0.006547 -0.006500 -0.033972 0.479787 Mulliken atomic charges: 1 1 N -0.714075 2 C -0.127561 3 C -0.127560 4 N -0.714075 5 H 0.298207 6 H 0.285058 7 H 0.095872 8 H 0.162498 9 H 0.162499 10 H 0.095872 11 H 0.298207 12 H 0.285058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.130810 2 C 0.130810 3 C 0.130810 4 N -0.130810 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.428994 2 C 0.375228 3 C 0.375229 4 N -0.428995 5 H 0.116601 6 H 0.108788 7 H -0.136683 8 H -0.034941 9 H -0.034941 10 H -0.136683 11 H 0.116601 12 H 0.108789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.203605 2 C 0.203605 3 C 0.203605 4 N -0.203605 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9116 Tot= 1.9116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0423 YY= -27.0230 ZZ= -25.9562 XY= -4.3120 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2982 YY= -1.6825 ZZ= -0.6157 XY= -4.3120 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8712 XYY= 0.0000 XXY= 0.0000 XXZ= 9.1447 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0012 XYZ= 5.8175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.9409 YYYY= -76.3533 ZZZZ= -44.2661 XXXY= -25.0530 XXXZ= 0.0000 YYYX= -2.4157 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6973 XXZZ= -66.2199 YYZZ= -18.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5066 N-N= 1.316191195669D+02 E-N=-7.059879106418D+02 KE= 1.886875022707D+02 Exact polarizability: 43.030 0.355 34.055 0.000 0.000 32.191 Approx polarizability: 49.957 1.516 45.779 0.000 0.000 44.619 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000067424 0.000309986 0.000574934 2 6 -0.000030396 -0.000186102 -0.000579181 3 6 0.000030046 0.000185813 -0.000579042 4 7 -0.000067281 -0.000309578 0.000574670 5 1 -0.000028875 -0.000114020 -0.000449364 6 1 0.000019761 -0.000119254 0.000017784 7 1 0.000057354 0.000236387 0.000276842 8 1 -0.000024897 -0.000183765 0.000159021 9 1 0.000025049 0.000183775 0.000159017 10 1 -0.000057342 -0.000236318 0.000276764 11 1 0.000028954 0.000113841 -0.000449352 12 1 -0.000019795 0.000119237 0.000017907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579181 RMS 0.000261182 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6191195669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 131.6191195669 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -190.510765821 A.U. after 8 cycles Convg = 0.5473D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 36.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30779 -14.30779 -10.19891 -10.19869 -0.88404 Alpha occ. eigenvalues -- -0.85904 -0.69496 -0.58917 -0.49493 -0.47446 Alpha occ. eigenvalues -- -0.44267 -0.43186 -0.38535 -0.34531 -0.34430 Alpha occ. eigenvalues -- -0.23372 -0.22635 Alpha virt. eigenvalues -- 0.08403 0.08514 0.13933 0.14304 0.15742 Alpha virt. eigenvalues -- 0.18211 0.18696 0.21310 0.24031 0.26436 Alpha virt. eigenvalues -- 0.26762 0.54648 0.56124 0.57304 0.59775 Alpha virt. eigenvalues -- 0.67272 0.69012 0.72997 0.74844 0.78503 Alpha virt. eigenvalues -- 0.81133 0.83320 0.84192 0.90490 0.91445 Alpha virt. eigenvalues -- 0.91912 0.94840 0.95391 0.97163 0.98017 Alpha virt. eigenvalues -- 1.01304 1.11995 1.36439 1.37168 1.45892 Alpha virt. eigenvalues -- 1.47836 1.62300 1.65650 1.80341 1.88307 Alpha virt. eigenvalues -- 1.93233 1.94084 2.01297 2.02058 2.13213 Alpha virt. eigenvalues -- 2.14276 2.27612 2.32643 2.33632 2.43326 Alpha virt. eigenvalues -- 2.44327 2.51702 2.57990 2.73926 2.80842 Alpha virt. eigenvalues -- 3.74194 3.82803 4.22977 4.45818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933256 0.296972 -0.052506 0.002821 0.309257 0.308682 2 C 0.296972 4.925256 0.368046 -0.052506 -0.032176 -0.036268 3 C -0.052506 0.368046 4.925256 0.296973 0.006110 -0.003970 4 N 0.002821 -0.052506 0.296973 6.933256 -0.000151 -0.000143 5 H 0.309257 -0.032176 0.006110 -0.000151 0.461468 -0.033390 6 H 0.308682 -0.036268 -0.003970 -0.000143 -0.033390 0.464056 7 H -0.045855 0.374258 -0.060114 0.001743 -0.002635 -0.006024 8 H -0.036724 0.369106 -0.028465 0.005392 -0.004491 0.006522 9 H 0.005392 -0.028465 0.369106 -0.036724 -0.000212 -0.000747 10 H 0.001743 -0.060114 0.374258 -0.045855 -0.000121 0.005738 11 H -0.000151 0.006110 -0.032176 0.309257 0.000005 -0.000001 12 H -0.000143 -0.003970 -0.036268 0.308682 -0.000001 -0.000013 7 8 9 10 11 12 1 N -0.045855 -0.036724 0.005392 0.001743 -0.000151 -0.000143 2 C 0.374258 0.369106 -0.028465 -0.060114 0.006110 -0.003970 3 C -0.060114 -0.028465 0.369106 0.374258 -0.032176 -0.036268 4 N 0.001743 0.005392 -0.036724 -0.045855 0.309257 0.308682 5 H -0.002635 -0.004491 -0.000212 -0.000121 0.000005 -0.000001 6 H -0.006024 0.006522 -0.000747 0.005738 -0.000001 -0.000013 7 H 0.670564 -0.048225 0.006839 -0.006129 -0.000121 0.005738 8 H -0.048225 0.593125 -0.009254 0.006839 -0.000212 -0.000747 9 H 0.006839 -0.009254 0.593125 -0.048225 -0.004491 0.006522 10 H -0.006129 0.006839 -0.048225 0.670564 -0.002635 -0.006024 11 H -0.000121 -0.000212 -0.004491 -0.002635 0.461467 -0.033390 12 H 0.005738 -0.000747 0.006522 -0.006024 -0.033390 0.464055 Mulliken atomic charges: 1 1 N -0.722744 2 C -0.126250 3 C -0.126249 4 N -0.722744 5 H 0.296337 6 H 0.295560 7 H 0.109962 8 H 0.147134 9 H 0.147134 10 H 0.109962 11 H 0.296337 12 H 0.295560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.130847 2 C 0.130847 3 C 0.130847 4 N -0.130847 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.438283 2 C 0.375113 3 C 0.375114 4 N -0.438284 5 H 0.114807 6 H 0.120248 7 H -0.124901 8 H -0.046984 9 H -0.046984 10 H -0.124901 11 H 0.114808 12 H 0.120248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.203228 2 C 0.203227 3 C 0.203228 4 N -0.203228 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 378.6993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2203 Tot= 2.2203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0475 YY= -26.9869 ZZ= -25.9260 XY= -4.2315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2726 YY= -1.6668 ZZ= -0.6059 XY= -4.2315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5174 XYY= 0.0000 XXY= 0.0000 XXZ= 9.7775 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4304 XYZ= 5.8328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.1368 YYYY= -76.1950 ZZZZ= -44.1857 XXXY= -24.5796 XXXZ= 0.0000 YYYX= -2.2940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6032 XXZZ= -65.9842 YYZZ= -18.5669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6598 N-N= 1.316191195669D+02 E-N=-7.060044493768D+02 KE= 1.886846670281D+02 Exact polarizability: 42.986 0.237 33.965 0.000 0.000 32.086 Approx polarizability: 49.900 1.363 45.643 0.000 0.000 44.415 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000117047 -0.000370695 -0.000634680 2 6 0.000134109 0.000204558 0.000599196 3 6 -0.000134461 -0.000204850 0.000599337 4 7 0.000117191 0.000371108 -0.000634950 5 1 0.000014323 0.000115822 0.000457251 6 1 -0.000018807 0.000114145 0.000017494 7 1 -0.000087218 -0.000254960 -0.000272813 8 1 0.000003454 0.000143224 -0.000166412 9 1 -0.000003303 -0.000143214 -0.000166416 10 1 0.000087230 0.000255030 -0.000272893 11 1 -0.000014244 -0.000116002 0.000457265 12 1 0.000018772 -0.000114164 0.000017621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634950 RMS 0.000279389 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= 7.1283248034D-05 Isotropic polarizability= 36.39 Bohr**3. 1 2 3 1 0.430094D+02 2 0.295711D+00 0.340092D+02 3 0.000000D+00 -0.175015D-05 0.321379D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.6608462608D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 5.0010021666D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0109484906D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.102748D-04 K= 2 block: 1 2 1 -0.111998D-05 2 -0.506034D-04 0.110081D-03 K= 3 block: 1 2 3 1 0.116000D+02 2 0.313815D+02 0.240211D+02 3 -0.593409D-04 -0.200697D-05 0.276998D+02 Full mass-weighted force constant matrix: Low frequencies --- -33.0200 -9.6126 -0.0006 -0.0003 0.0005 10.0969 Low frequencies --- 138.9730 238.7149 251.2345 Diagonal vibrational polarizability: 19.7538739 18.1766216 23.2220059 Diagonal vibrational hyperpolarizability: 0.0001577 0.0026268 -122.6460086 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 -- 138.9672 238.7141 251.2300 Red. masses -- 2.4852 1.0379 1.2642 Frc consts -- 0.0283 0.0348 0.0470 IR Inten -- 2.2084 34.7197 38.1329 Raman Activ -- 0.3882 3.7165 0.5177 Depolar (P) -- 0.7007 0.7389 0.7500 Depolar (U) -- 0.8240 0.8499 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.17 0.01 0.02 -0.01 -0.02 0.04 0.02 2 6 0.00 0.00 -0.18 0.01 0.01 -0.02 0.03 -0.07 0.05 3 6 0.00 0.00 -0.18 -0.01 -0.01 -0.02 0.03 -0.07 -0.05 4 7 0.00 0.01 0.17 -0.01 -0.02 -0.01 -0.02 0.04 -0.02 5 1 -0.02 -0.04 0.13 -0.02 0.07 0.50 0.07 0.07 -0.42 6 1 0.15 0.20 0.29 0.26 -0.38 -0.17 -0.29 0.38 0.15 7 1 0.15 0.14 -0.32 0.04 -0.02 0.00 0.08 -0.14 0.10 8 1 -0.16 -0.14 -0.29 0.00 0.03 -0.01 0.05 0.00 0.11 9 1 0.16 0.14 -0.29 0.00 -0.03 -0.01 0.05 0.00 -0.11 10 1 -0.15 -0.14 -0.32 -0.04 0.02 0.00 0.08 -0.14 -0.10 11 1 0.02 0.04 0.13 0.02 -0.07 0.50 0.07 0.07 0.42 12 1 -0.15 -0.20 0.29 -0.26 0.38 -0.17 -0.29 0.38 -0.15 4 5 6 A A A Frequencies -- 304.0451 476.3333 813.3412 Red. masses -- 2.1600 4.3611 1.0957 Frc consts -- 0.1176 0.5830 0.4271 IR Inten -- 38.6804 4.7714 7.3083 Raman Activ -- 0.9677 2.4123 2.0017 Depolar (P) -- 0.7500 0.3438 0.7492 Depolar (U) -- 0.8571 0.5117 0.8566 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.13 -0.02 0.32 -0.02 0.00 0.00 0.02 0.00 2 6 0.06 -0.14 -0.04 0.15 0.09 0.02 -0.01 0.01 0.06 3 6 0.06 -0.14 0.04 -0.15 -0.09 0.02 0.01 -0.01 0.06 4 7 -0.08 0.13 0.02 -0.32 0.02 0.00 0.00 -0.02 0.00 5 1 0.06 0.36 0.40 0.14 -0.26 -0.23 -0.04 -0.05 -0.08 6 1 0.01 -0.14 -0.14 0.32 0.04 0.02 -0.09 -0.19 -0.13 7 1 0.16 -0.10 -0.09 0.21 0.09 0.02 -0.10 0.39 -0.25 8 1 0.17 -0.20 -0.07 0.26 0.06 0.01 0.08 -0.39 -0.21 9 1 0.17 -0.20 0.07 -0.26 -0.06 0.01 -0.08 0.39 -0.21 10 1 0.16 -0.10 0.09 -0.21 -0.09 0.02 0.10 -0.39 -0.25 11 1 0.06 0.36 -0.40 -0.14 0.26 -0.23 0.04 0.05 -0.08 12 1 0.01 -0.14 0.14 -0.32 -0.04 0.02 0.09 0.19 -0.13 7 8 9 A A A Frequencies -- 869.5036 887.4769 961.5440 Red. masses -- 1.2707 1.3210 2.0412 Frc consts -- 0.5660 0.6130 1.1119 IR Inten -- 235.2585 51.0873 11.6003 Raman Activ -- 4.0434 3.6733 7.7067 Depolar (P) -- 0.7500 0.7499 0.1977 Depolar (U) -- 0.8571 0.8571 0.3301 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.07 0.04 0.00 0.06 0.05 -0.07 -0.05 -0.04 2 6 -0.03 -0.02 0.03 -0.06 0.07 -0.03 -0.02 0.19 0.02 3 6 -0.03 -0.02 -0.03 0.06 -0.07 -0.03 0.02 -0.19 0.02 4 7 0.04 0.07 -0.04 0.00 -0.06 0.05 0.07 0.05 -0.04 5 1 -0.13 -0.22 -0.30 -0.28 -0.34 -0.28 -0.25 -0.19 0.16 6 1 -0.17 -0.40 -0.25 -0.05 -0.31 -0.17 0.28 0.26 0.19 7 1 0.14 0.12 -0.10 0.11 -0.06 0.06 -0.20 0.20 0.01 8 1 -0.09 -0.16 -0.07 -0.17 0.19 0.05 0.24 0.11 -0.01 9 1 -0.09 -0.16 0.07 0.17 -0.19 0.05 -0.24 -0.11 -0.01 10 1 0.14 0.12 0.10 -0.11 0.06 0.06 0.20 -0.20 0.01 11 1 -0.13 -0.22 0.30 0.28 0.34 -0.28 0.25 0.19 0.16 12 1 -0.17 -0.40 0.25 0.05 0.31 -0.17 -0.28 -0.26 0.19 10 11 12 A A A Frequencies -- 1051.8348 1087.4948 1107.0506 Red. masses -- 1.4687 2.2699 2.4116 Frc consts -- 0.9574 1.5816 1.7413 IR Inten -- 23.5297 12.2440 0.3876 Raman Activ -- 0.1439 0.4214 12.9614 Depolar (P) -- 0.7500 0.7500 0.6239 Depolar (U) -- 0.8571 0.8571 0.7684 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.07 -0.02 0.15 0.04 -0.02 0.11 0.08 -0.02 2 6 0.07 0.05 0.08 -0.15 -0.08 0.02 -0.20 -0.02 0.00 3 6 0.07 0.05 -0.08 -0.15 -0.08 -0.02 0.20 0.02 0.00 4 7 -0.04 -0.07 0.02 0.15 0.04 0.02 -0.11 -0.08 -0.02 5 1 0.24 0.28 0.08 0.37 0.31 0.10 0.10 0.07 0.06 6 1 -0.33 -0.07 -0.06 0.02 0.14 0.01 0.25 0.20 0.07 7 1 0.07 0.31 -0.14 -0.25 0.00 -0.02 -0.51 0.03 0.02 8 1 -0.25 -0.18 -0.10 -0.33 -0.11 -0.02 -0.21 0.04 0.04 9 1 -0.25 -0.18 0.10 -0.33 -0.11 0.02 0.21 -0.04 0.04 10 1 0.07 0.31 0.14 -0.25 0.00 0.02 0.51 -0.03 0.02 11 1 0.24 0.28 -0.08 0.37 0.31 -0.10 -0.10 -0.07 0.06 12 1 -0.33 -0.07 0.06 0.02 0.14 -0.01 -0.25 -0.20 0.07 13 14 15 A A A Frequencies -- 1191.1178 1255.5405 1339.7138 Red. masses -- 1.3265 1.5074 1.0596 Frc consts -- 1.1088 1.4001 1.1206 IR Inten -- 9.0265 5.2648 6.7413 Raman Activ -- 5.9992 1.8265 23.9364 Depolar (P) -- 0.2310 0.7500 0.7500 Depolar (U) -- 0.3753 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.04 0.03 0.00 -0.01 0.06 0.00 0.00 -0.03 2 6 0.02 -0.10 -0.03 0.05 0.00 -0.13 -0.01 0.00 -0.03 3 6 -0.02 0.10 -0.03 0.05 0.00 0.13 -0.01 0.00 0.03 4 7 0.02 -0.04 0.03 0.00 -0.01 -0.06 0.00 0.00 0.03 5 1 -0.20 -0.21 -0.09 0.15 0.14 -0.09 -0.05 -0.04 0.03 6 1 0.21 -0.01 0.02 -0.26 -0.23 -0.11 0.09 0.09 0.03 7 1 -0.21 -0.16 0.05 -0.24 -0.20 0.09 0.52 -0.11 -0.01 8 1 0.52 -0.08 0.02 -0.26 0.34 0.07 -0.43 0.11 0.01 9 1 -0.52 0.08 0.02 -0.26 0.34 -0.07 -0.43 0.11 -0.01 10 1 0.21 0.16 0.05 -0.24 -0.20 -0.09 0.52 -0.11 0.01 11 1 0.20 0.21 -0.09 0.15 0.14 0.09 -0.05 -0.04 -0.03 12 1 -0.21 0.01 0.02 -0.26 -0.23 0.11 0.09 0.09 -0.03 16 17 18 A A A Frequencies -- 1356.5049 1406.6407 1467.1988 Red. masses -- 1.2865 1.3472 1.5536 Frc consts -- 1.3947 1.5705 1.9705 IR Inten -- 0.1846 16.9288 0.1155 Raman Activ -- 6.4344 0.1060 4.9276 Depolar (P) -- 0.5794 0.7500 0.5179 Depolar (U) -- 0.7337 0.8571 0.6824 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.03 -0.06 -0.02 0.04 -0.02 -0.02 0.03 -0.01 2 6 -0.03 -0.06 0.06 0.09 -0.05 0.04 0.15 -0.04 0.01 3 6 0.03 0.06 0.06 0.09 -0.05 -0.04 -0.15 0.04 0.01 4 7 0.01 -0.03 -0.06 -0.02 0.04 0.02 0.02 -0.03 -0.01 5 1 -0.21 -0.18 0.05 -0.22 -0.18 0.00 -0.15 -0.13 -0.04 6 1 0.29 0.20 0.09 0.22 0.09 0.04 0.16 0.04 0.02 7 1 0.47 0.00 -0.04 -0.39 0.11 -0.03 -0.41 0.10 -0.04 8 1 -0.17 -0.16 -0.01 -0.42 -0.05 0.00 -0.47 0.06 0.04 9 1 0.17 0.16 -0.01 -0.42 -0.05 0.00 0.47 -0.06 0.04 10 1 -0.47 0.00 -0.04 -0.39 0.11 0.03 0.41 -0.10 -0.04 11 1 0.21 0.18 0.05 -0.22 -0.18 0.00 0.15 0.13 -0.04 12 1 -0.29 -0.20 0.09 0.22 0.09 -0.04 -0.16 -0.04 0.02 19 20 21 A A A Frequencies -- 1533.2658 1548.0646 1694.6038 Red. masses -- 1.0771 1.0915 1.0896 Frc consts -- 1.4920 1.5412 1.8436 IR Inten -- 0.0239 2.7573 25.7721 Raman Activ -- 30.6844 0.1108 12.8631 Depolar (P) -- 0.7188 0.7500 0.7500 Depolar (U) -- 0.8364 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.01 -0.01 3 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.01 0.01 4 7 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.01 0.02 5 1 0.03 0.02 -0.02 -0.02 -0.01 0.01 -0.24 -0.23 0.37 6 1 0.02 -0.02 0.00 -0.02 0.00 -0.01 -0.48 0.17 0.00 7 1 0.08 0.36 -0.32 -0.05 -0.37 0.32 -0.02 0.00 -0.01 8 1 0.11 0.40 0.29 -0.08 -0.39 -0.30 0.02 0.03 0.01 9 1 -0.11 -0.40 0.29 -0.08 -0.39 0.30 0.02 0.03 -0.01 10 1 -0.08 -0.36 -0.32 -0.05 -0.37 -0.32 -0.02 0.00 0.01 11 1 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.24 -0.23 -0.37 12 1 -0.02 0.02 0.00 -0.02 0.00 0.01 -0.48 0.17 0.00 22 23 24 A A A Frequencies -- 1699.3569 2924.9887 2932.8507 Red. masses -- 1.0898 1.0753 1.0730 Frc consts -- 1.8543 5.4204 5.4381 IR Inten -- 28.0883 135.7943 70.0476 Raman Activ -- 4.8471 80.3789 135.2211 Depolar (P) -- 0.5698 0.7500 0.0747 Depolar (U) -- 0.7260 0.8571 0.1390 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.00 -0.04 -0.04 0.00 -0.04 -0.04 3 6 0.00 -0.02 0.01 0.00 -0.04 0.04 0.00 0.04 -0.04 4 7 0.05 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.24 0.23 -0.36 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.47 -0.17 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.04 0.00 0.03 0.07 0.43 0.55 0.06 0.43 0.55 8 1 -0.03 -0.03 -0.02 0.00 0.00 -0.04 0.01 0.05 -0.10 9 1 0.03 0.03 -0.02 0.00 0.00 0.04 -0.01 -0.05 -0.10 10 1 -0.04 0.00 0.03 0.07 0.43 -0.55 -0.06 -0.43 0.55 11 1 -0.24 -0.23 -0.36 0.00 0.00 0.00 0.00 0.01 0.01 12 1 -0.47 0.17 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 3088.0740 3100.9803 3462.3233 Red. masses -- 1.0844 1.0913 1.0503 Frc consts -- 6.0926 6.1828 7.4184 IR Inten -- 19.5518 47.6137 3.8058 Raman Activ -- 70.0315 72.0618 37.8571 Depolar (P) -- 0.7500 0.1320 0.7500 Depolar (U) -- 0.8571 0.2333 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 -0.03 0.00 0.03 2 6 0.00 0.03 -0.05 0.00 -0.03 0.06 0.00 0.00 0.00 3 6 0.00 0.03 0.05 0.00 0.03 0.06 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.32 -0.28 0.07 6 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.07 0.27 -0.48 7 1 0.00 0.02 0.01 -0.01 -0.06 -0.07 0.00 0.00 -0.01 8 1 -0.04 -0.38 0.59 0.04 0.38 -0.58 0.00 0.00 -0.01 9 1 -0.04 -0.38 -0.59 -0.04 -0.38 -0.58 0.00 0.00 0.01 10 1 0.00 0.02 -0.01 0.01 0.06 -0.07 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.32 -0.28 -0.07 12 1 0.00 0.01 0.02 0.00 0.01 0.02 0.07 0.27 0.48 28 29 30 A A A Frequencies -- 3463.1793 3548.1611 3548.7095 Red. masses -- 1.0503 1.0916 1.0917 Frc consts -- 7.4220 8.0968 8.1005 IR Inten -- 0.9957 0.5159 0.8601 Raman Activ -- 185.2937 136.3432 23.7976 Depolar (P) -- 0.0395 0.6637 0.7500 Depolar (U) -- 0.0759 0.7979 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 -0.03 -0.03 0.04 -0.03 -0.03 0.04 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.03 0.00 -0.03 0.03 -0.04 -0.03 -0.03 0.04 0.03 5 1 -0.32 0.28 -0.07 0.42 -0.36 0.06 0.42 -0.36 0.06 6 1 -0.07 -0.27 0.48 -0.07 -0.19 0.38 -0.07 -0.19 0.38 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 9 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.32 -0.28 -0.07 -0.42 0.36 0.06 0.42 -0.36 -0.06 12 1 0.07 0.27 0.48 0.07 0.19 0.38 -0.07 -0.19 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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: 60.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 66.34304 474.54439 507.02272 X 0.99986 -0.01703 0.00000 Y 0.01703 0.99986 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30554 0.18252 0.17083 Rotational constants (GHZ): 27.20317 3.80310 3.55949 Zero-point vibrational energy 291582.6 (Joules/Mol) 69.68992 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.94 343.46 361.46 437.45 685.34 (Kelvin) 1170.22 1251.02 1276.88 1383.45 1513.35 1564.66 1592.80 1713.75 1806.44 1927.55 1951.71 2023.84 2110.97 2206.02 2227.32 2438.15 2444.99 4208.40 4219.71 4443.04 4461.61 4981.50 4982.74 5105.01 5105.80 Zero-point correction= 0.111058 (Hartree/Particle) Thermal correction to Energy= 0.116588 Thermal correction to Enthalpy= 0.117532 Thermal correction to Gibbs Free Energy= 0.083350 Sum of electronic and zero-point Energies= -190.398114 Sum of electronic and thermal Energies= -190.392585 Sum of electronic and thermal Enthalpies= -190.391641 Sum of electronic and thermal Free Energies= -190.425823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.160 18.413 71.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.199 Rotational 0.889 2.981 24.283 Vibrational 71.382 12.451 9.461 Vibration 1 0.615 1.914 2.818 Vibration 2 0.657 1.781 1.812 Vibration 3 0.663 1.761 1.722 Vibration 4 0.695 1.666 1.395 Vibration 5 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.459041D-38 -38.338148 -88.276849 Total V=0 0.555726D+13 12.744861 29.346126 Vib (Bot) 0.554661D-50 -50.255972 -115.718653 Vib (Bot) 1 0.146360D+01 0.165422 0.380898 Vib (Bot) 2 0.821885D+00 -0.085189 -0.196155 Vib (Bot) 3 0.776411D+00 -0.109908 -0.253073 Vib (Bot) 4 0.624057D+00 -0.204775 -0.471513 Vib (Bot) 5 0.352215D+00 -0.453192 -1.043514 Vib (V=0) 0.671485D+01 0.827036 1.904322 Vib (V=0) 1 0.204665D+01 0.311043 0.716204 Vib (V=0) 2 0.146203D+01 0.164955 0.379823 Vib (V=0) 3 0.142348D+01 0.153351 0.353104 Vib (V=0) 4 0.129965D+01 0.113828 0.262099 Vib (V=0) 5 0.111160D+01 0.045949 0.105801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182990D+08 7.262428 16.722359 Rotational 0.452268D+05 4.655396 10.719446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014941 0.000020531 -0.000038554 2 6 0.000011968 -0.000008014 0.000055332 3 6 -0.000011858 -0.000007602 -0.000055865 4 7 -0.000015309 0.000020317 0.000039103 5 1 -0.000004011 -0.000004118 -0.000005638 6 1 0.000001598 -0.000008212 0.000000845 7 1 0.000003079 0.000005570 -0.000019822 8 1 0.000015266 -0.000005547 -0.000021546 9 1 -0.000015175 -0.000005838 0.000021620 10 1 -0.000003155 0.000005422 0.000019926 11 1 0.000004222 -0.000004175 0.000005572 12 1 -0.000001565 -0.000008334 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055865 RMS 0.000019365 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000015( 1) 0.000021( 13) -0.000039( 25) 2 C 0.000012( 2) -0.000008( 14) 0.000055( 26) 3 C -0.000012( 3) -0.000008( 15) -0.000056( 27) 4 N -0.000015( 4) 0.000020( 16) 0.000039( 28) 5 H -0.000004( 5) -0.000004( 17) -0.000006( 29) 6 H 0.000002( 6) -0.000008( 18) 0.000001( 30) 7 H 0.000003( 7) 0.000006( 19) -0.000020( 31) 8 H 0.000015( 8) -0.000006( 20) -0.000022( 32) 9 H -0.000015( 9) -0.000006( 21) 0.000022( 33) 10 H -0.000003( 10) 0.000005( 22) 0.000020( 34) 11 H 0.000004( 11) -0.000004( 23) 0.000006( 35) 12 H -0.000002( 12) -0.000008( 24) -0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000055865 RMS 0.000019365 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 --- 0.00181 0.00238 0.00317 0.00924 0.02826 Eigenvalues --- 0.03205 0.04162 0.04348 0.05624 0.06480 Eigenvalues --- 0.07635 0.08714 0.10701 0.11352 0.14157 Eigenvalues --- 0.14843 0.17020 0.19469 0.21953 0.28630 Eigenvalues --- 0.39792 0.58809 0.59989 0.71589 0.78273 Eigenvalues --- 0.80694 0.86034 0.88145 0.97259 1.01030 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000007 0.000000 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.40753 0.00001 0.00000 0.00004 0.00008 -1.40745 Y1 0.10351 0.00002 0.00000 0.00004 0.00004 0.10355 Z1 -3.24919 -0.00004 0.00000 -0.00021 -0.00023 -3.24942 X2 -1.36260 0.00001 0.00000 0.00006 0.00007 -1.36253 Y2 0.07471 -0.00001 0.00000 -0.00008 -0.00009 0.07463 Z2 -0.47815 0.00006 0.00000 -0.00004 -0.00006 -0.47821 X3 1.36229 -0.00001 0.00000 -0.00006 -0.00006 1.36223 Y3 0.07511 -0.00001 0.00000 -0.00008 -0.00009 0.07502 Z3 0.47896 -0.00006 0.00000 0.00004 0.00005 0.47902 X4 1.40717 -0.00002 0.00000 -0.00004 -0.00008 1.40709 Y4 0.07416 0.00002 0.00000 0.00004 0.00004 0.07420 Z4 3.25015 0.00004 0.00000 0.00022 0.00023 3.25038 X5 -3.21843 0.00000 0.00000 -0.00006 -0.00001 -3.21844 Y5 0.29958 0.00000 0.00000 0.00032 0.00031 0.29989 Z5 -3.86951 -0.00001 0.00000 0.00006 0.00002 -3.86949 X6 -0.79815 0.00000 0.00000 -0.00063 -0.00058 -0.79873 Y6 -1.59418 -0.00001 0.00000 -0.00028 -0.00028 -1.59446 Z6 -3.92627 0.00000 0.00000 -0.00009 -0.00010 -3.92637 X7 -2.38103 0.00000 0.00000 -0.00016 -0.00016 -2.38120 Y7 -1.54310 0.00001 0.00000 -0.00001 -0.00002 -1.54311 Z7 0.37506 -0.00002 0.00000 -0.00034 -0.00037 0.37469 X8 -2.29705 0.00002 0.00000 0.00025 0.00025 -2.29680 Y8 1.78750 -0.00001 0.00000 0.00005 0.00004 1.78755 Z8 0.21273 -0.00002 0.00000 -0.00027 -0.00029 0.21243 X9 2.28972 -0.00002 0.00000 -0.00025 -0.00025 2.28947 Y9 1.79907 -0.00001 0.00000 0.00005 0.00004 1.79911 Z9 -0.19336 0.00002 0.00000 0.00027 0.00030 -0.19306 X10 2.38731 0.00000 0.00000 0.00016 0.00016 2.38747 Y10 -1.52922 0.00001 0.00000 -0.00002 -0.00002 -1.52924 Z10 -0.39165 0.00002 0.00000 0.00034 0.00037 -0.39128 X11 3.21727 0.00000 0.00000 0.00005 0.00001 3.21727 Y11 0.27091 0.00000 0.00000 0.00032 0.00031 0.27123 Z11 3.87259 0.00001 0.00000 -0.00005 -0.00001 3.87258 X12 0.80474 0.00000 0.00000 0.00063 0.00058 0.80532 Y12 -1.63322 -0.00001 0.00000 -0.00028 -0.00028 -1.63350 Z12 3.90884 0.00000 0.00000 0.00008 0.00009 3.90894 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.771801D-08 Optimization completed. -- Stationary point found. 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SEVERN'S DESK Job cpu time: 0 days 0 hours 13 minutes 48.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 02:03:38 2010.