Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5764. 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 16-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; --------------------------- N,N-Dimethylformamide (DMF) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.17955 0.03732 -0.29682 C 0.17186 -0.10397 1.0619 H 1.1978 -0.11026 1.48028 O -0.82185 -0.21249 1.76097 C 1.41275 0.15968 -1.04724 H 2.26495 0.1198 -0.3626 H 1.51479 -0.6559 -1.77591 H 1.45055 1.11215 -1.59302 C -1.07238 0.06848 -1.03284 H -1.11662 -0.75377 -1.759 H -1.88667 -0.03512 -0.3149 H -1.18015 1.01662 -1.57576 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 0.179546 0.037317 -0.296816 2 6 0 0.171863 -0.103969 1.061897 3 1 0 1.197802 -0.110264 1.480279 4 8 0 -0.821855 -0.212492 1.760966 5 6 0 1.412748 0.159682 -1.047237 6 1 0 2.264947 0.119804 -0.362601 7 1 0 1.514790 -0.655899 -1.775908 8 1 0 1.450548 1.112155 -1.593023 9 6 0 -1.072383 0.068484 -1.032843 10 1 0 -1.116624 -0.753767 -1.759003 11 1 0 -1.886670 -0.035119 -0.314900 12 1 0 -1.180153 1.016620 -1.575763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366061 0.000000 3 H 2.053459 1.107986 0.000000 4 O 2.302103 1.219816 2.041629 0.000000 5 C 1.448755 2.461250 2.550962 3.608042 0.000000 6 H 2.088068 2.541706 2.141947 3.761423 1.093874 7 H 2.109772 3.187666 3.316768 4.262158 1.098429 8 H 2.109710 3.187883 3.317134 4.262364 1.098415 9 C 1.452596 2.442504 3.391383 2.819057 2.486846 10 H 2.108047 3.168582 4.032817 3.573521 2.781856 11 H 2.067564 2.477472 3.569633 2.339768 3.385325 12 H 2.107966 3.168741 4.032857 3.573913 2.781514 6 7 8 9 10 6 H 0.000000 7 H 1.778170 0.000000 8 H 1.778186 1.778648 0.000000 9 C 3.404354 2.787532 2.787155 0.000000 10 H 3.761394 2.633287 3.177985 1.097890 0.000000 11 H 4.154780 3.753643 3.753246 1.090522 1.787417 12 H 3.760951 3.178064 2.632491 1.097879 1.780979 11 12 11 H 0.000000 12 H 1.787484 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.348369 -0.019182 -0.000027 2 6 0 0.863123 -0.650377 -0.000038 3 1 0 0.752207 -1.752797 -0.000116 4 8 0 1.952275 -0.101105 0.000041 5 6 0 -1.595867 -0.755824 0.000030 6 1 0 -1.388354 -1.829834 -0.000372 7 1 0 -2.195057 -0.518681 0.889570 8 1 0 -2.195420 -0.518045 -0.889078 9 6 0 -0.413484 1.431954 -0.000013 10 1 0 -0.941474 1.797076 0.890646 11 1 0 0.607957 1.813920 -0.000331 12 1 0 -0.942110 1.796954 -0.890333 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9120620 4.1670085 2.9450430 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.658322789263 -0.036248247650 -0.000050615250 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -0.658322789263 -0.036248247650 -0.000050615250 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -0.658322789263 -0.036248247650 -0.000050615250 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.658322789263 -0.036248247650 -0.000050615250 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.631067020869 -1.229034189446 -0.000070918549 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 1.631067020869 -1.229034189446 -0.000070918549 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 1.631067020869 -1.229034189446 -0.000070918549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.631067020869 -1.229034189446 -0.000070918549 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 1.421465366404 -3.312307081314 -0.000218574920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 1.421465366404 -3.312307081314 -0.000218574920 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 3.689265023570 -0.191060924672 0.000077285332 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 12 SP 3 bf 34 - 37 3.689265023570 -0.191060924672 0.000077285332 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 13 SP 1 bf 38 - 41 3.689265023570 -0.191060924672 0.000077285332 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 3.689265023570 -0.191060924672 0.000077285332 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.015751857085 -1.428299786692 0.000056496762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -3.015751857085 -1.428299786692 0.000056496762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -3.015751857085 -1.428299786692 0.000056496762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.015751857085 -1.428299786692 0.000056496762 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.623608157851 -3.457884392023 -0.000702243909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.623608157851 -3.457884392023 -0.000702243909 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -4.148056488603 -0.980164396162 1.681042997501 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 -4.148056488603 -0.980164396162 1.681042997501 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.148743307395 -0.978963474872 -1.680114127331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.148743307395 -0.978963474872 -1.680114127331 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -0.781370710819 2.706000686701 -0.000025438854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -0.781370710819 2.706000686701 -0.000025438854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -0.781370710819 2.706000686701 -0.000025438854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -0.781370710819 2.706000686701 -0.000025438854 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.779127324383 3.395981046391 1.683077357979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.779127324383 3.395981046391 1.683077357979 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 1.148872218144 3.427812068577 -0.000625434404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 1.148872218144 3.427812068577 -0.000625434404 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.780329687827 3.395751096960 -1.682484786972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.780329687827 3.395751096960 -1.682484786972 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -248.512243646 A.U. after 14 cycles Convg = 0.6021D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11122 -14.37008 -10.27900 -10.23181 -10.21769 Alpha occ. eigenvalues -- -1.02763 -0.93847 -0.73478 -0.70213 -0.57030 Alpha occ. eigenvalues -- -0.51538 -0.47922 -0.46600 -0.41296 -0.41208 Alpha occ. eigenvalues -- -0.40183 -0.38774 -0.37256 -0.25094 -0.24217 Alpha virt. eigenvalues -- 0.03220 0.08445 0.11609 0.13661 0.14924 Alpha virt. eigenvalues -- 0.15411 0.15527 0.17026 0.20317 0.23472 Alpha virt. eigenvalues -- 0.28984 0.37104 0.47876 0.48084 0.50535 Alpha virt. eigenvalues -- 0.55062 0.56628 0.64738 0.65567 0.70382 Alpha virt. eigenvalues -- 0.71794 0.79031 0.79348 0.80532 0.84093 Alpha virt. eigenvalues -- 0.87223 0.87272 0.88136 0.90967 0.92135 Alpha virt. eigenvalues -- 0.95463 0.99294 1.02727 1.06749 1.15452 Alpha virt. eigenvalues -- 1.30097 1.32586 1.37430 1.38510 1.40901 Alpha virt. eigenvalues -- 1.55327 1.59542 1.77518 1.78803 1.83568 Alpha virt. eigenvalues -- 1.90032 1.93154 1.96984 1.97920 2.04295 Alpha virt. eigenvalues -- 2.09221 2.11274 2.18252 2.24574 2.32237 Alpha virt. eigenvalues -- 2.32644 2.39048 2.44983 2.55149 2.59449 Alpha virt. eigenvalues -- 2.66708 2.85054 2.95164 3.11184 3.86312 Alpha virt. eigenvalues -- 3.96622 4.19807 4.27043 4.36208 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.11122 -14.37008 -10.27900 -10.23181 -10.21769 1 1 N 1S -0.00002 0.99262 -0.00012 -0.00014 -0.00012 2 2S -0.00006 0.03481 0.00018 -0.00009 -0.00001 3 2PX 0.00000 -0.00011 -0.00011 0.00007 0.00002 4 2PY -0.00008 0.00001 0.00018 0.00002 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00056 0.00451 -0.00041 0.00226 0.00180 7 3PX 0.00027 0.00025 -0.00168 -0.00006 -0.00045 8 3PY 0.00066 -0.00008 -0.00050 0.00013 0.00025 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 -0.00849 -0.00053 -0.00051 -0.00018 11 4YY 0.00006 -0.00850 -0.00027 -0.00031 -0.00064 12 4ZZ -0.00006 -0.00839 0.00014 -0.00008 -0.00004 13 4XY -0.00009 -0.00002 0.00030 -0.00026 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0.00000 -0.00015 0.00002 -0.00012 85 2S -0.00006 0.00008 -0.00050 -0.00011 0.00034 86 11 H 1S 0.00000 0.00000 0.00012 0.00012 0.00009 87 2S 0.00030 0.00000 0.00117 0.00115 0.00167 88 12 H 1S -0.00001 0.00000 -0.00015 0.00002 -0.00013 89 2S -0.00006 0.00008 -0.00050 -0.00011 0.00034 56 57 58 59 60 56 3PZ 0.08584 57 4XX 0.00000 0.00136 58 4YY 0.00000 -0.00020 0.00186 59 4ZZ 0.00000 -0.00007 -0.00022 0.00138 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00132 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 -0.00108 0.00694 -0.00083 0.00073 64 2S 0.00000 -0.00246 0.00581 -0.00211 0.00011 65 7 H 1S 0.03967 -0.00045 -0.00084 0.00274 0.00031 66 2S 0.03612 -0.00034 -0.00192 0.00253 0.00005 67 8 H 1S 0.03963 -0.00045 -0.00084 0.00273 0.00032 68 2S 0.03608 -0.00034 -0.00192 0.00252 0.00005 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 0.00002 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 72 2PY 0.00000 -0.00003 0.00011 0.00000 0.00003 73 2PZ -0.00090 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00016 0.00025 -0.00001 -0.00007 75 3PX 0.00000 0.00000 0.00018 -0.00001 0.00000 76 3PY 0.00000 -0.00043 0.00060 0.00004 -0.00001 77 3PZ -0.00286 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00027 0.00000 0.00000 0.00000 0.00000 85 2S -0.00069 0.00002 -0.00003 0.00001 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00002 0.00000 0.00001 88 12 H 1S -0.00027 0.00000 0.00000 0.00000 0.00000 89 2S -0.00069 0.00002 -0.00003 0.00001 -0.00001 61 62 63 64 65 61 4XZ 0.00242 62 4YZ 0.00000 0.00036 63 6 H 1S 0.00000 0.00000 0.21329 64 2S 0.00000 0.00000 0.09976 0.12210 65 7 H 1S 0.00369 0.00039 -0.00041 -0.00585 0.21390 66 2S 0.00099 0.00005 -0.00588 -0.01517 0.10833 67 8 H 1S 0.00369 0.00039 -0.00041 -0.00585 -0.00053 68 2S 0.00099 0.00005 -0.00588 -0.01516 -0.00866 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00011 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00043 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00009 0.00103 -0.00014 75 3PX 0.00000 0.00000 0.00001 0.00035 -0.00012 76 3PY 0.00000 0.00000 0.00020 0.00259 -0.00004 77 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00016 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 -0.00001 0.00000 -0.00004 0.00048 86 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00017 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00002 -0.00001 0.00000 -0.00004 -0.00008 66 67 68 69 70 66 2S 0.15089 67 8 H 1S -0.00866 0.21390 68 2S -0.03013 0.10833 0.15087 69 9 C 1S 0.00000 0.00000 0.00000 2.04966 70 2S -0.00006 0.00000 -0.00006 -0.01199 0.30701 71 2PX 0.00007 0.00000 0.00007 0.00000 0.00000 72 2PY -0.00018 0.00000 -0.00018 0.00000 0.00000 73 2PZ 0.00012 0.00000 0.00012 0.00000 0.00000 74 3S -0.00043 -0.00014 -0.00043 -0.03041 0.21588 75 3PX 0.00039 -0.00012 0.00039 0.00000 0.00000 76 3PY -0.00024 -0.00004 -0.00024 0.00000 0.00000 77 3PZ 0.00008 -0.00016 0.00008 0.00000 0.00000 78 4XX 0.00001 0.00000 0.00001 -0.00152 0.00082 79 4YY -0.00001 0.00000 -0.00001 -0.00125 -0.00355 80 4ZZ 0.00001 0.00000 0.00001 -0.00146 -0.00016 81 4XY -0.00002 0.00000 -0.00002 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00002 0.00000 0.00000 83 4YZ -0.00005 0.00000 -0.00005 0.00000 0.00000 84 10 H 1S 0.00058 0.00000 -0.00010 -0.00173 0.02848 85 2S 0.00549 -0.00008 -0.00161 -0.00078 0.01257 86 11 H 1S 0.00000 0.00000 0.00000 -0.00182 0.02992 87 2S -0.00005 0.00000 -0.00005 -0.00082 0.01267 88 12 H 1S -0.00010 0.00000 0.00058 -0.00173 0.02848 89 2S -0.00161 0.00048 0.00549 -0.00079 0.01257 71 72 73 74 75 71 2PX 0.44127 72 2PY 0.00000 0.33694 73 2PZ 0.00000 0.00000 0.41880 74 3S 0.00000 0.00000 0.00000 0.25217 75 3PX 0.12274 0.00000 0.00000 0.00000 0.10629 76 3PY 0.00000 0.07237 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10352 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00235 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00469 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00158 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.02281 0.00944 0.06516 0.03727 0.01582 85 2S 0.01367 0.00502 0.04110 0.01872 0.01464 86 11 H 1S 0.08894 0.01190 0.00000 0.04063 0.06026 87 2S 0.04267 0.00529 0.00000 0.01709 0.04402 88 12 H 1S 0.02287 0.00944 0.06511 0.03726 0.01586 89 2S 0.01371 0.00502 0.04107 0.01871 0.01467 76 77 78 79 80 76 3PY 0.06168 77 3PZ 0.00000 0.08026 78 4XX 0.00000 0.00000 0.00140 79 4YY 0.00000 0.00000 -0.00031 0.00241 80 4ZZ 0.00000 0.00000 0.00002 -0.00030 0.00134 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00503 0.04013 -0.00023 -0.00110 0.00273 85 2S 0.00339 0.03938 -0.00054 -0.00174 0.00255 86 11 H 1S 0.00910 0.00000 0.00566 -0.00111 -0.00080 87 2S 0.00355 0.00000 0.00405 -0.00158 -0.00176 88 12 H 1S 0.00502 0.04010 -0.00023 -0.00110 0.00273 89 2S 0.00339 0.03935 -0.00054 -0.00174 0.00254 81 82 83 84 85 81 4XY 0.00095 82 4XZ 0.00000 0.00110 83 4YZ 0.00000 0.00000 0.00158 84 10 H 1S 0.00038 0.00259 0.00142 0.21377 85 2S 0.00008 0.00058 0.00039 0.10812 0.14470 86 11 H 1S 0.00179 0.00000 0.00000 -0.00039 -0.00594 87 2S 0.00033 0.00000 0.00000 -0.00477 -0.01268 88 12 H 1S 0.00039 0.00260 0.00142 -0.00052 -0.00824 89 2S 0.00008 0.00058 0.00039 -0.00824 -0.02637 86 87 88 89 86 11 H 1S 0.20853 87 2S 0.08498 0.10647 88 12 H 1S -0.00039 -0.00477 0.21377 89 2S -0.00594 -0.01266 0.10812 0.14469 Gross orbital populations: 1 1 1 N 1S 1.99155 2 2S 0.76830 3 2PX 0.79083 4 2PY 0.78254 5 2PZ 0.97725 6 3S 0.78545 7 3PX 0.29697 8 3PY 0.29871 9 3PZ 0.64536 10 4XX 0.00614 11 4YY 0.00482 12 4ZZ -0.02380 13 4XY 0.01256 14 4XZ 0.00577 15 4YZ 0.00476 16 2 C 1S 1.99181 17 2S 0.72562 18 2PX 0.72000 19 2PY 0.74292 20 2PZ 0.51447 21 3S 0.34256 22 3PX 0.06232 23 3PY 0.17286 24 3PZ 0.31040 25 4XX 0.01970 26 4YY 0.01736 27 4ZZ -0.03030 28 4XY 0.03154 29 4XZ 0.02595 30 4YZ 0.00314 31 3 H 1S 0.53606 32 2S 0.36449 33 4 O 1S 1.99257 34 2S 0.90533 35 2PX 0.94456 36 2PY 1.06595 37 2PZ 0.86633 38 3S 1.02691 39 3PX 0.48732 40 3PY 0.60805 41 3PZ 0.57464 42 4XX -0.00122 43 4YY -0.01082 44 4ZZ -0.00938 45 4XY 0.00759 46 4XZ 0.00819 47 4YZ 0.00192 48 5 C 1S 1.99178 49 2S 0.68332 50 2PX 0.66054 51 2PY 0.71508 52 2PZ 0.73960 53 3S 0.58812 54 3PX 0.22798 55 3PY 0.31120 56 3PZ 0.35273 57 4XX 0.00207 58 4YY 0.00661 59 4ZZ 0.00419 60 4XY 0.00965 61 4XZ 0.01763 62 4YZ 0.00248 63 6 H 1S 0.52761 64 2S 0.30548 65 7 H 1S 0.52792 66 2S 0.31172 67 8 H 1S 0.52793 68 2S 0.31172 69 9 C 1S 1.99178 70 2S 0.68309 71 2PX 0.76634 72 2PY 0.61844 73 2PZ 0.73442 74 3S 0.58886 75 3PX 0.37488 76 3PY 0.18572 77 3PZ 0.33629 78 4XX 0.00702 79 4YY 0.00389 80 4ZZ 0.00451 81 4XY 0.00721 82 4XZ 0.00759 83 4YZ 0.01173 84 10 H 1S 0.52816 85 2S 0.31711 86 11 H 1S 0.51911 87 2S 0.27717 88 12 H 1S 0.52817 89 2S 0.31712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.953339 0.271233 -0.122293 -0.084842 0.300613 -0.036041 2 C 0.271233 4.487463 0.365743 0.577810 -0.026335 -0.001107 3 H -0.122293 0.365743 0.692442 -0.053644 -0.001081 0.012183 4 O -0.084842 0.577810 -0.053644 8.010433 0.002812 0.000074 5 C 0.300613 -0.026335 -0.001081 0.002812 4.963417 0.373065 6 H -0.036041 -0.001107 0.012183 0.000074 0.373065 0.534913 7 H -0.046112 0.000426 -0.000192 -0.000028 0.375452 -0.027310 8 H -0.046107 0.000429 -0.000192 -0.000028 0.375455 -0.027295 9 C 0.285484 -0.026851 0.006638 -0.009382 -0.052033 0.004861 10 H -0.044300 0.001342 -0.000162 0.000534 -0.001633 -0.000034 11 H -0.039477 -0.001152 0.001275 0.023663 0.004874 -0.000179 12 H -0.044303 0.001348 -0.000161 0.000534 -0.001639 -0.000034 7 8 9 10 11 12 1 N -0.046112 -0.046107 0.285484 -0.044300 -0.039477 -0.044303 2 C 0.000426 0.000429 -0.026851 0.001342 -0.001152 0.001348 3 H -0.000192 -0.000192 0.006638 -0.000162 0.001275 -0.000161 4 O -0.000028 -0.000028 -0.009382 0.000534 0.023663 0.000534 5 C 0.375452 0.375455 -0.052033 -0.001633 0.004874 -0.001639 6 H -0.027310 -0.027295 0.004861 -0.000034 -0.000179 -0.000034 7 H 0.581450 -0.047978 -0.000769 0.006545 -0.000053 -0.001783 8 H -0.047978 0.581423 -0.000774 -0.001783 -0.000052 0.006552 9 C -0.000769 -0.000774 4.990156 0.377229 0.369978 0.377224 10 H 0.006545 -0.001783 0.377229 0.574703 -0.023788 -0.043376 11 H -0.000053 -0.000052 0.369978 -0.023788 0.484962 -0.023770 12 H -0.001783 0.006552 0.377224 -0.043376 -0.023770 0.574694 Mulliken atomic charges: 1 1 N -0.347194 2 C 0.349652 3 H 0.099445 4 O -0.467935 5 C -0.312968 6 H 0.166904 7 H 0.160352 8 H 0.160351 9 C -0.321761 10 H 0.154722 11 H 0.203718 12 H 0.154713 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347194 2 C 0.449097 3 H 0.000000 4 O -0.467935 5 C 0.174640 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.191393 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.728214 2 C 1.004716 3 H -0.057333 4 O -0.765870 5 C 0.367719 6 H 0.006156 7 H -0.048982 8 H -0.048933 9 C 0.287822 10 H -0.039776 11 H 0.062445 12 H -0.039750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.728214 2 C 0.947384 3 H 0.000000 4 O -0.765870 5 C 0.275960 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.270741 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.7781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8143 Y= -0.3449 Z= -0.0002 Tot= 3.8298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2320 YY= -27.4051 ZZ= -30.7510 XY= 0.1242 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7693 YY= 4.0576 ZZ= 0.7117 XY= 0.1242 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3953 YYY= -1.0314 ZZZ= 0.0011 XYY= 1.8778 XXY= -0.3158 XXZ= -0.0014 XZZ= 0.9707 YZZ= 0.6106 YYZ= -0.0005 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.9275 YYYY= -187.4510 ZZZZ= -41.8059 XXXY= 3.6525 XXXZ= 0.0020 YYYX= 0.4279 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0002 XXYY= -84.6609 XXZZ= -58.6060 YYZZ= -39.5533 XXYZ= -0.0020 YYXZ= 0.0003 ZZXY= -1.3269 N-N= 1.811855133814D+02 E-N=-9.413349318383D+02 KE= 2.461816318654D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.11122 29.02847 2 (A)--O -14.37008 21.95614 3 (A)--O -10.27900 15.88367 4 (A)--O -10.23181 15.88296 5 (A)--O -10.21769 15.88271 6 (A)--O -1.02763 2.47402 7 (A)--O -0.93847 2.07106 8 (A)--O -0.73478 1.43091 9 (A)--O -0.70213 1.63042 10 (A)--O -0.57030 1.48402 11 (A)--O -0.51538 1.29329 12 (A)--O -0.47922 1.03364 13 (A)--O -0.46600 1.63966 14 (A)--O -0.41296 1.32845 15 (A)--O -0.41208 1.03897 16 (A)--O -0.40183 1.75392 17 (A)--O -0.38774 1.54250 18 (A)--O -0.37256 1.56515 19 (A)--O -0.25094 2.25396 20 (A)--O -0.24217 1.91691 21 (A)--V 0.03220 1.96989 22 (A)--V 0.08445 0.95597 23 (A)--V 0.11609 1.00304 24 (A)--V 0.13661 1.22994 25 (A)--V 0.14924 1.15258 26 (A)--V 0.15411 1.00824 27 (A)--V 0.15527 1.92718 28 (A)--V 0.17026 0.97826 29 (A)--V 0.20317 1.12203 30 (A)--V 0.23472 1.70351 31 (A)--V 0.28984 1.50656 32 (A)--V 0.37104 2.04144 33 (A)--V 0.47876 1.78162 34 (A)--V 0.48084 1.95382 35 (A)--V 0.50535 2.42692 36 (A)--V 0.55062 2.31163 37 (A)--V 0.56628 1.70710 38 (A)--V 0.64738 1.96678 39 (A)--V 0.65567 2.34948 40 (A)--V 0.70382 2.66645 41 (A)--V 0.71794 2.45471 42 (A)--V 0.79031 2.43350 43 (A)--V 0.79348 2.74283 44 (A)--V 0.80532 2.78889 45 (A)--V 0.84093 2.44767 46 (A)--V 0.87223 2.49053 47 (A)--V 0.87272 2.55116 48 (A)--V 0.88136 2.41041 49 (A)--V 0.90967 2.64483 50 (A)--V 0.92135 2.68986 51 (A)--V 0.95463 2.77515 52 (A)--V 0.99294 2.32059 53 (A)--V 1.02727 3.45403 54 (A)--V 1.06749 2.60790 55 (A)--V 1.15452 3.02105 56 (A)--V 1.30097 2.68765 57 (A)--V 1.32586 2.52387 58 (A)--V 1.37430 2.42442 59 (A)--V 1.38510 2.75493 60 (A)--V 1.40901 2.60943 61 (A)--V 1.55327 2.77441 62 (A)--V 1.59542 2.64759 63 (A)--V 1.77518 2.95906 64 (A)--V 1.78803 2.86153 65 (A)--V 1.83568 3.25860 66 (A)--V 1.90032 3.52557 67 (A)--V 1.93154 3.40723 68 (A)--V 1.96984 3.81060 69 (A)--V 1.97920 3.13931 70 (A)--V 2.04295 3.29922 71 (A)--V 2.09221 3.51406 72 (A)--V 2.11274 3.50082 73 (A)--V 2.18252 3.57106 74 (A)--V 2.24574 3.69769 75 (A)--V 2.32237 3.60607 76 (A)--V 2.32644 3.76126 77 (A)--V 2.39048 4.23502 78 (A)--V 2.44983 3.79171 79 (A)--V 2.55149 4.11472 80 (A)--V 2.59449 4.38531 81 (A)--V 2.66708 3.92067 82 (A)--V 2.85054 4.66951 83 (A)--V 2.95164 4.91833 84 (A)--V 3.11184 5.01023 85 (A)--V 3.86312 10.32381 86 (A)--V 3.96622 10.44952 87 (A)--V 4.19807 10.18498 88 (A)--V 4.27043 10.41970 89 (A)--V 4.36208 10.07742 Total kinetic energy from orbitals= 2.461816318654D+02 Exact polarizability: 53.003 -1.138 44.145 0.000 0.001 29.558 Approx polarizability: 81.007 0.129 56.945 0.000 0.001 40.450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070421 0.000007631 -0.000050707 2 6 0.000018353 -0.000000673 -0.000027398 3 1 -0.000002499 -0.000000781 0.000012360 4 8 -0.000030744 -0.000001947 0.000032091 5 6 -0.000063060 -0.000013496 0.000049173 6 1 0.000004252 0.000001127 0.000004461 7 1 0.000006337 -0.000004118 -0.000015924 8 1 0.000011314 0.000013349 -0.000015515 9 6 -0.000038117 -0.000011686 0.000029202 10 1 0.000013209 0.000001885 -0.000013937 11 1 0.000007685 0.000003825 0.000010341 12 1 0.000002847 0.000004885 -0.000014147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070421 RMS 0.000024447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000070( 1) 0.000008( 13) -0.000051( 25) 2 C 0.000018( 2) -0.000001( 14) -0.000027( 26) 3 H -0.000002( 3) -0.000001( 15) 0.000012( 27) 4 O -0.000031( 4) -0.000002( 16) 0.000032( 28) 5 C -0.000063( 5) -0.000013( 17) 0.000049( 29) 6 H 0.000004( 6) 0.000001( 18) 0.000004( 30) 7 H 0.000006( 7) -0.000004( 19) -0.000016( 31) 8 H 0.000011( 8) 0.000013( 20) -0.000016( 32) 9 C -0.000038( 9) -0.000012( 21) 0.000029( 33) 10 H 0.000013( 10) 0.000002( 22) -0.000014( 34) 11 H 0.000008( 11) 0.000004( 23) 0.000010( 35) 12 H 0.000003( 12) 0.000005( 24) -0.000014( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000070421 RMS 0.000024447 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.515174084 A.U. after 10 cycles Convg = 0.4358D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11286 -14.36971 -10.28024 -10.22763 -10.21651 Alpha occ. eigenvalues -- -1.02919 -0.93793 -0.73270 -0.70059 -0.56971 Alpha occ. eigenvalues -- -0.51449 -0.47703 -0.46521 -0.41167 -0.40909 Alpha occ. eigenvalues -- -0.40149 -0.38725 -0.37361 -0.25307 -0.24193 Alpha virt. eigenvalues -- 0.03103 0.08830 0.11798 0.14036 0.14928 Alpha virt. eigenvalues -- 0.15786 0.15929 0.17338 0.20350 0.23624 Alpha virt. eigenvalues -- 0.28852 0.37082 0.47900 0.48337 0.50773 Alpha virt. eigenvalues -- 0.55115 0.56805 0.64783 0.65594 0.70338 Alpha virt. eigenvalues -- 0.72004 0.79079 0.79644 0.80732 0.84066 Alpha virt. eigenvalues -- 0.87021 0.87589 0.88273 0.91113 0.92279 Alpha virt. eigenvalues -- 0.95695 0.99553 1.02422 1.06708 1.15273 Alpha virt. eigenvalues -- 1.30076 1.32609 1.37511 1.38719 1.41037 Alpha virt. eigenvalues -- 1.55193 1.59391 1.77386 1.78674 1.83566 Alpha virt. eigenvalues -- 1.90070 1.93340 1.97087 1.98009 2.04410 Alpha virt. eigenvalues -- 2.09372 2.11267 2.18518 2.24788 2.32231 Alpha virt. eigenvalues -- 2.32738 2.39072 2.45136 2.55197 2.59510 Alpha virt. eigenvalues -- 2.66564 2.85093 2.94917 3.11105 3.86106 Alpha virt. eigenvalues -- 3.96682 4.19793 4.27285 4.36319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.945610 0.278601 -0.121039 -0.085085 0.297590 -0.035949 2 C 0.278601 4.484612 0.365453 0.576295 -0.026549 -0.001436 3 H -0.121039 0.365453 0.693446 -0.054279 -0.000948 0.011943 4 O -0.085085 0.576295 -0.054279 8.022299 0.002778 0.000085 5 C 0.297590 -0.026549 -0.000948 0.002778 4.966269 0.372993 6 H -0.035949 -0.001436 0.011943 0.000085 0.372993 0.534745 7 H -0.045452 0.000395 -0.000194 -0.000029 0.376729 -0.027003 8 H -0.045447 0.000397 -0.000194 -0.000029 0.376732 -0.026988 9 C 0.285448 -0.027659 0.006613 -0.009488 -0.051676 0.004819 10 H -0.043792 0.001358 -0.000161 0.000534 -0.001524 -0.000034 11 H -0.039610 -0.001424 0.001268 0.023514 0.004856 -0.000185 12 H -0.043794 0.001364 -0.000161 0.000533 -0.001530 -0.000034 7 8 9 10 11 12 1 N -0.045452 -0.045447 0.285448 -0.043792 -0.039610 -0.043794 2 C 0.000395 0.000397 -0.027659 0.001358 -0.001424 0.001364 3 H -0.000194 -0.000194 0.006613 -0.000161 0.001268 -0.000161 4 O -0.000029 -0.000029 -0.009488 0.000534 0.023514 0.000533 5 C 0.376729 0.376732 -0.051676 -0.001524 0.004856 -0.001530 6 H -0.027003 -0.026988 0.004819 -0.000034 -0.000185 -0.000034 7 H 0.571419 -0.046090 -0.000811 0.006333 -0.000051 -0.001712 8 H -0.046090 0.571389 -0.000815 -0.001712 -0.000050 0.006340 9 C -0.000811 -0.000815 4.990431 0.377978 0.369314 0.377975 10 H 0.006333 -0.001712 0.377978 0.568285 -0.024163 -0.042134 11 H -0.000051 -0.000050 0.369314 -0.024163 0.493503 -0.024145 12 H -0.001712 0.006340 0.377975 -0.042134 -0.024145 0.568270 Mulliken atomic charges: 1 1 N -0.347082 2 C 0.348592 3 H 0.098253 4 O -0.477127 5 C -0.315721 6 H 0.167044 7 H 0.166468 8 H 0.166470 9 C -0.322132 10 H 0.159032 11 H 0.197174 12 H 0.159028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347082 2 C 0.446845 3 H 0.000000 4 O -0.477127 5 C 0.184261 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.193103 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.723392 2 C 1.004933 3 H -0.057707 4 O -0.779055 5 C 0.360922 6 H 0.006226 7 H -0.041874 8 H -0.041825 9 C 0.285142 10 H -0.035379 11 H 0.057359 12 H -0.035349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.723392 2 C 0.947226 3 H 0.000000 4 O -0.779055 5 C 0.283449 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.271772 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.6779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0688 Y= -0.3392 Z= -0.0001 Tot= 4.0829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1826 YY= -27.3770 ZZ= -30.6937 XY= 0.1169 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7648 YY= 4.0408 ZZ= 0.7241 XY= 0.1169 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8088 YYY= -0.9811 ZZZ= 0.0012 XYY= 1.5528 XXY= -0.3719 XXZ= -0.0014 XZZ= 0.7493 YZZ= 0.6450 YYZ= -0.0005 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.3133 YYYY= -187.2819 ZZZZ= -41.6090 XXXY= 4.0000 XXXZ= 0.0021 YYYX= 0.2400 YYYZ= 0.0020 ZZZX= -0.0009 ZZZY= 0.0002 XXYY= -84.4413 XXZZ= -58.3127 YYZZ= -39.4308 XXYZ= -0.0021 YYXZ= 0.0003 ZZXY= -1.3458 N-N= 1.811855133814D+02 E-N=-9.413653993439D+02 KE= 2.461828332056D+02 Exact polarizability: 52.979 -1.222 44.115 0.000 0.001 29.444 Approx polarizability: 81.021 -0.123 56.902 0.000 0.001 40.309 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002125252 -0.000833342 0.000000363 2 6 -0.003798308 0.000330115 0.000004087 3 1 -0.000051043 0.000043282 -0.000000577 4 8 0.002661893 0.000687833 -0.000002374 5 6 -0.001073229 -0.000418529 0.000006073 6 1 -0.000082764 0.000029823 -0.000001476 7 1 0.000163884 -0.000018343 -0.000227817 8 1 0.000159993 -0.000022944 0.000222426 9 6 0.000014965 0.000388384 0.000007097 10 1 -0.000048406 -0.000109577 -0.000176289 11 1 -0.000028378 0.000023519 -0.000004667 12 1 -0.000043859 -0.000100219 0.000173156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798308 RMS 0.000898145 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.509502488 A.U. after 10 cycles Convg = 0.4308D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10959 -14.37050 -10.27774 -10.23600 -10.21890 Alpha occ. eigenvalues -- -1.02610 -0.93902 -0.73697 -0.70363 -0.57096 Alpha occ. eigenvalues -- -0.51628 -0.48153 -0.46693 -0.41504 -0.41475 Alpha occ. eigenvalues -- -0.40177 -0.38794 -0.37151 -0.24882 -0.24241 Alpha virt. eigenvalues -- 0.03336 0.08038 0.11403 0.13279 0.14875 Alpha virt. eigenvalues -- 0.14908 0.15293 0.16732 0.20296 0.23327 Alpha virt. eigenvalues -- 0.29116 0.37126 0.47828 0.47842 0.50294 Alpha virt. eigenvalues -- 0.55011 0.56451 0.64698 0.65533 0.70403 Alpha virt. eigenvalues -- 0.71610 0.78976 0.79044 0.80325 0.84105 Alpha virt. eigenvalues -- 0.86859 0.87510 0.88005 0.90822 0.91994 Alpha virt. eigenvalues -- 0.95258 0.99039 1.03033 1.06784 1.15635 Alpha virt. eigenvalues -- 1.30116 1.32561 1.37344 1.38308 1.40763 Alpha virt. eigenvalues -- 1.55462 1.59694 1.77644 1.78929 1.83564 Alpha virt. eigenvalues -- 1.89996 1.92971 1.96880 1.97829 2.04180 Alpha virt. eigenvalues -- 2.09062 2.11287 2.17985 2.24359 2.32241 Alpha virt. eigenvalues -- 2.32551 2.39022 2.44831 2.55099 2.59390 Alpha virt. eigenvalues -- 2.66852 2.85015 2.95411 3.11263 3.86512 Alpha virt. eigenvalues -- 3.96561 4.19818 4.26800 4.36100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.961197 0.263771 -0.123541 -0.084590 0.303502 -0.036156 2 C 0.263771 4.490643 0.366015 0.579174 -0.026120 -0.000764 3 H -0.123541 0.366015 0.691425 -0.053011 -0.001209 0.012440 4 O -0.084590 0.579174 -0.053011 7.998687 0.002847 0.000064 5 C 0.303502 -0.026120 -0.001209 0.002847 4.960997 0.373116 6 H -0.036156 -0.000764 0.012440 0.000064 0.373116 0.535083 7 H -0.046776 0.000458 -0.000190 -0.000027 0.374048 -0.027620 8 H -0.046771 0.000461 -0.000190 -0.000027 0.374050 -0.027605 9 C 0.285504 -0.026042 0.006664 -0.009273 -0.052388 0.004905 10 H -0.044807 0.001326 -0.000162 0.000534 -0.001745 -0.000034 11 H -0.039346 -0.000881 0.001283 0.023809 0.004894 -0.000173 12 H -0.044811 0.001332 -0.000162 0.000534 -0.001752 -0.000033 7 8 9 10 11 12 1 N -0.046776 -0.046771 0.285504 -0.044807 -0.039346 -0.044811 2 C 0.000458 0.000461 -0.026042 0.001326 -0.000881 0.001332 3 H -0.000190 -0.000190 0.006664 -0.000162 0.001283 -0.000162 4 O -0.000027 -0.000027 -0.009273 0.000534 0.023809 0.000534 5 C 0.374048 0.374050 -0.052388 -0.001745 0.004894 -0.001752 6 H -0.027620 -0.027605 0.004905 -0.000034 -0.000173 -0.000033 7 H 0.591706 -0.049928 -0.000728 0.006765 -0.000055 -0.001856 8 H -0.049928 0.591680 -0.000732 -0.001857 -0.000054 0.006773 9 C -0.000728 -0.000732 4.990056 0.376439 0.370525 0.376433 10 H 0.006765 -0.001857 0.376439 0.581165 -0.023411 -0.044633 11 H -0.000055 -0.000054 0.370525 -0.023411 0.476569 -0.023393 12 H -0.001856 0.006773 0.376433 -0.044633 -0.023393 0.581162 Mulliken atomic charges: 1 1 N -0.347178 2 C 0.350627 3 H 0.100638 4 O -0.458722 5 C -0.310241 6 H 0.166777 7 H 0.154203 8 H 0.154200 9 C -0.321363 10 H 0.150419 11 H 0.210235 12 H 0.150406 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347178 2 C 0.451265 3 H 0.000000 4 O -0.458722 5 C 0.164939 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.189696 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.732659 2 C 1.004259 3 H -0.056965 4 O -0.752673 5 C 0.374434 6 H 0.006150 7 H -0.056149 8 H -0.056101 9 C 0.290435 10 H -0.044146 11 H 0.067540 12 H -0.044123 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.732659 2 C 0.947294 3 H 0.000000 4 O -0.752673 5 C 0.268333 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.269706 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5596 Y= -0.3501 Z= -0.0002 Tot= 3.5768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2834 YY= -27.4335 ZZ= -30.8091 XY= 0.1314 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7748 YY= 4.0752 ZZ= 0.6996 XY= 0.1314 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9767 YYY= -1.0810 ZZZ= 0.0011 XYY= 2.2023 XXY= -0.2596 XXZ= -0.0013 XZZ= 1.1933 YZZ= 0.5767 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5639 YYYY= -187.6229 ZZZZ= -42.0058 XXXY= 3.3024 XXXZ= 0.0019 YYYX= 0.6146 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0003 XXYY= -84.8831 XXZZ= -58.9044 YYZZ= -39.6769 XXYZ= -0.0019 YYXZ= 0.0002 ZZXY= -1.3082 N-N= 1.811855133814D+02 E-N=-9.413041581833D+02 KE= 2.461804130269D+02 Exact polarizability: 53.039 -1.051 44.175 0.000 0.001 29.672 Approx polarizability: 81.023 0.382 56.995 0.000 0.001 40.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002299760 0.000758602 -0.000000015 2 6 0.003727450 -0.000357327 0.000004218 3 1 0.000074149 -0.000052967 -0.000000601 4 8 -0.002524569 -0.000650376 -0.000002580 5 6 0.001239160 0.000487104 0.000006082 6 1 0.000091830 -0.000044243 -0.000001379 7 1 -0.000218195 0.000025037 0.000249808 8 1 -0.000222011 0.000021048 -0.000255010 9 6 0.000068623 -0.000354190 0.000007383 10 1 0.000002431 0.000100378 0.000179768 11 1 0.000054362 -0.000042698 -0.000004522 12 1 0.000006530 0.000109632 -0.000183152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727450 RMS 0.000896325 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.512578819 A.U. after 9 cycles Convg = 0.6417D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11049 -14.36984 -10.27780 -10.22982 -10.22127 Alpha occ. eigenvalues -- -1.02697 -0.93825 -0.73553 -0.70180 -0.57047 Alpha occ. eigenvalues -- -0.51456 -0.47959 -0.46565 -0.41329 -0.41315 Alpha occ. eigenvalues -- -0.40095 -0.38922 -0.37223 -0.25006 -0.24216 Alpha virt. eigenvalues -- 0.03309 0.08449 0.11901 0.13512 0.14828 Alpha virt. eigenvalues -- 0.15422 0.15469 0.16702 0.20337 0.23454 Alpha virt. eigenvalues -- 0.29075 0.37228 0.47994 0.48021 0.50568 Alpha virt. eigenvalues -- 0.54998 0.56519 0.64804 0.65608 0.70387 Alpha virt. eigenvalues -- 0.71762 0.79042 0.79271 0.80624 0.84094 Alpha virt. eigenvalues -- 0.87075 0.87223 0.88335 0.90921 0.92187 Alpha virt. eigenvalues -- 0.95317 0.99228 1.02767 1.06819 1.15417 Alpha virt. eigenvalues -- 1.30118 1.32631 1.37302 1.38598 1.40874 Alpha virt. eigenvalues -- 1.55386 1.59604 1.77522 1.78839 1.83629 Alpha virt. eigenvalues -- 1.90062 1.93163 1.96941 1.98020 2.04163 Alpha virt. eigenvalues -- 2.09146 2.11363 2.18165 2.24515 2.32250 Alpha virt. eigenvalues -- 2.32626 2.39012 2.44968 2.55222 2.59441 Alpha virt. eigenvalues -- 2.66776 2.85076 2.95227 3.11234 3.86359 Alpha virt. eigenvalues -- 3.96655 4.19725 4.27147 4.36159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.953868 0.268928 -0.120152 -0.084673 0.298796 -0.035571 2 C 0.268928 4.487543 0.368771 0.576780 -0.025885 -0.000892 3 H -0.120152 0.368771 0.676808 -0.052857 -0.000836 0.011796 4 O -0.084673 0.576780 -0.052857 8.012714 0.002789 0.000074 5 C 0.298796 -0.025885 -0.000836 0.002789 4.964745 0.374854 6 H -0.035571 -0.000892 0.011796 0.000074 0.374854 0.522932 7 H -0.046201 0.000403 -0.000189 -0.000029 0.375313 -0.026660 8 H -0.046196 0.000405 -0.000189 -0.000029 0.375314 -0.026645 9 C 0.288212 -0.026635 0.006687 -0.009569 -0.052212 0.004843 10 H -0.044720 0.001351 -0.000159 0.000539 -0.001512 -0.000037 11 H -0.040037 -0.001048 0.001285 0.024516 0.004911 -0.000176 12 H -0.044723 0.001357 -0.000159 0.000539 -0.001518 -0.000036 7 8 9 10 11 12 1 N -0.046201 -0.046196 0.288212 -0.044720 -0.040037 -0.044723 2 C 0.000403 0.000405 -0.026635 0.001351 -0.001048 0.001357 3 H -0.000189 -0.000189 0.006687 -0.000159 0.001285 -0.000159 4 O -0.000029 -0.000029 -0.009569 0.000539 0.024516 0.000539 5 C 0.375313 0.375314 -0.052212 -0.001512 0.004911 -0.001518 6 H -0.026660 -0.026645 0.004843 -0.000037 -0.000176 -0.000036 7 H 0.582406 -0.048189 -0.000951 0.006645 -0.000053 -0.001816 8 H -0.048189 0.582386 -0.000956 -0.001816 -0.000052 0.006652 9 C -0.000951 -0.000956 4.987815 0.376403 0.368907 0.376399 10 H 0.006645 -0.001816 0.376403 0.581844 -0.024299 -0.044552 11 H -0.000053 -0.000052 0.368907 -0.024299 0.491185 -0.024280 12 H -0.001816 0.006652 0.376399 -0.044552 -0.024280 0.581832 Mulliken atomic charges: 1 1 N -0.347532 2 C 0.348923 3 H 0.109195 4 O -0.470795 5 C -0.314758 6 H 0.175518 7 H 0.159320 8 H 0.159315 9 C -0.318943 10 H 0.150312 11 H 0.199141 12 H 0.150305 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347532 2 C 0.458118 3 H 0.000000 4 O -0.470795 5 C 0.179395 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.180814 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.728878 2 C 1.002609 3 H -0.048829 4 O -0.766978 5 C 0.365928 6 H 0.013059 7 H -0.049383 8 H -0.049340 9 C 0.291839 10 H -0.044829 11 H 0.059602 12 H -0.044800 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.728878 2 C 0.953780 3 H 0.000000 4 O -0.766978 5 C 0.280263 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.261812 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.7878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8087 Y= -0.5567 Z= -0.0002 Tot= 3.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2554 YY= -27.3706 ZZ= -30.7752 XY= 0.1828 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7883 YY= 4.0965 ZZ= 0.6919 XY= 0.1828 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4388 YYY= -2.1248 ZZZ= 0.0011 XYY= 1.8935 XXY= -0.6691 XXZ= -0.0013 XZZ= 1.0173 YZZ= 0.4718 YYZ= -0.0006 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.0439 YYYY= -187.3702 ZZZZ= -41.8931 XXXY= 3.8730 XXXZ= 0.0019 YYYX= 0.8179 YYYZ= 0.0020 ZZZX= -0.0009 ZZZY= 0.0002 XXYY= -84.5043 XXZZ= -58.6703 YYZZ= -39.6533 XXYZ= -0.0020 YYXZ= 0.0003 ZZXY= -1.2424 N-N= 1.811855133814D+02 E-N=-9.413372880078D+02 KE= 2.461817856041D+02 Exact polarizability: 52.920 -1.168 44.079 0.000 0.001 29.610 Approx polarizability: 80.730 0.039 56.829 0.000 0.001 40.515 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000341717 0.001256755 0.000000132 2 6 0.000385287 -0.001535275 0.000004030 3 1 0.000151423 0.000476378 -0.000000532 4 8 0.000057690 0.001047049 -0.000002453 5 6 -0.000226337 -0.000277272 0.000006173 6 1 -0.000129221 0.000190488 -0.000001314 7 1 0.000028774 -0.000090806 0.000058725 8 1 0.000024778 -0.000095045 -0.000064237 9 6 0.000192828 -0.000975561 0.000007168 10 1 -0.000175417 0.000073578 0.000144161 11 1 0.000203090 -0.000153028 -0.000004606 12 1 -0.000171179 0.000082740 -0.000147247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535275 RMS 0.000438657 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.512066114 A.U. after 9 cycles Convg = 0.5667D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11196 -14.37035 -10.28021 -10.23381 -10.21413 Alpha occ. eigenvalues -- -1.02831 -0.93873 -0.73423 -0.70235 -0.57017 Alpha occ. eigenvalues -- -0.51627 -0.47903 -0.46639 -0.41298 -0.41099 Alpha occ. eigenvalues -- -0.40257 -0.38594 -0.37280 -0.25184 -0.24220 Alpha virt. eigenvalues -- 0.03128 0.08365 0.11344 0.13780 0.14994 Alpha virt. eigenvalues -- 0.15336 0.15589 0.17414 0.20362 0.23510 Alpha virt. eigenvalues -- 0.28894 0.36980 0.47747 0.48144 0.50487 Alpha virt. eigenvalues -- 0.55139 0.56733 0.64681 0.65526 0.70369 Alpha virt. eigenvalues -- 0.71826 0.79014 0.79410 0.80432 0.84080 Alpha virt. eigenvalues -- 0.87317 0.87368 0.87944 0.91029 0.92058 Alpha virt. eigenvalues -- 0.95649 0.99370 1.02685 1.06677 1.15487 Alpha virt. eigenvalues -- 1.30077 1.32538 1.37525 1.38457 1.40927 Alpha virt. eigenvalues -- 1.55267 1.59480 1.77511 1.78765 1.83503 Alpha virt. eigenvalues -- 1.89996 1.93145 1.97028 1.97818 2.04423 Alpha virt. eigenvalues -- 2.09297 2.11183 2.18337 2.24622 2.32224 Alpha virt. eigenvalues -- 2.32671 2.39082 2.45000 2.55075 2.59458 Alpha virt. eigenvalues -- 2.66639 2.85032 2.95100 3.11131 3.86262 Alpha virt. eigenvalues -- 3.96586 4.19881 4.26939 4.36263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.952902 0.273580 -0.124450 -0.085014 0.302398 -0.036503 2 C 0.273580 4.487612 0.362425 0.578824 -0.026798 -0.001333 3 H -0.124450 0.362425 0.708501 -0.054443 -0.001343 0.012586 4 O -0.085014 0.578824 -0.054443 8.008121 0.002836 0.000074 5 C 0.302398 -0.026798 -0.001343 0.002836 4.962358 0.371055 6 H -0.036503 -0.001333 0.012586 0.000074 0.371055 0.547176 7 H -0.046023 0.000450 -0.000195 -0.000027 0.375587 -0.027964 8 H -0.046018 0.000453 -0.000195 -0.000027 0.375591 -0.027948 9 C 0.282601 -0.027076 0.006587 -0.009205 -0.051865 0.004877 10 H -0.043882 0.001333 -0.000164 0.000529 -0.001750 -0.000031 11 H -0.038934 -0.001253 0.001266 0.022830 0.004839 -0.000182 12 H -0.043885 0.001339 -0.000164 0.000529 -0.001757 -0.000031 7 8 9 10 11 12 1 N -0.046023 -0.046018 0.282601 -0.043882 -0.038934 -0.043885 2 C 0.000450 0.000453 -0.027076 0.001333 -0.001253 0.001339 3 H -0.000195 -0.000195 0.006587 -0.000164 0.001266 -0.000164 4 O -0.000027 -0.000027 -0.009205 0.000529 0.022830 0.000529 5 C 0.375587 0.375591 -0.051865 -0.001750 0.004839 -0.001757 6 H -0.027964 -0.027948 0.004877 -0.000031 -0.000182 -0.000031 7 H 0.580488 -0.047774 -0.000587 0.006449 -0.000053 -0.001751 8 H -0.047774 0.580453 -0.000591 -0.001751 -0.000053 0.006457 9 C -0.000587 -0.000591 4.992952 0.377981 0.370954 0.377976 10 H 0.006449 -0.001751 0.377981 0.567682 -0.023283 -0.042233 11 H -0.000053 -0.000053 0.370954 -0.023283 0.478878 -0.023266 12 H -0.001751 0.006457 0.377976 -0.042233 -0.023266 0.567675 Mulliken atomic charges: 1 1 N -0.346773 2 C 0.350444 3 H 0.089591 4 O -0.465026 5 C -0.311149 6 H 0.158224 7 H 0.161400 8 H 0.161405 9 C -0.324604 10 H 0.159120 11 H 0.208259 12 H 0.159110 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.346773 2 C 0.440035 3 H 0.000000 4 O -0.465026 5 C 0.169880 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.201884 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.727387 2 C 1.006837 3 H -0.065934 4 O -0.764723 5 C 0.369481 6 H -0.000770 7 H -0.048566 8 H -0.048512 9 C 0.283691 10 H -0.034734 11 H 0.065326 12 H -0.034709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.727387 2 C 0.940904 3 H 0.000000 4 O -0.764723 5 C 0.271633 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.279573 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.7710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8197 Y= -0.1326 Z= -0.0001 Tot= 3.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2081 YY= -27.4432 ZZ= -30.7272 XY= 0.0657 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7486 YY= 4.0163 ZZ= 0.7323 XY= 0.0657 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3507 YYY= 0.0663 ZZZ= 0.0011 XYY= 1.8628 XXY= 0.0372 XXZ= -0.0014 XZZ= 0.9243 YZZ= 0.7492 YYZ= -0.0004 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.8066 YYYY= -187.5645 ZZZZ= -41.7201 XXXY= 3.4322 XXXZ= 0.0022 YYYX= 0.0379 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0003 XXYY= -84.8234 XXZZ= -58.5421 YYZZ= -39.4566 XXYZ= -0.0020 YYXZ= 0.0002 ZZXY= -1.4105 N-N= 1.811855133814D+02 E-N=-9.413320997972D+02 KE= 2.461814558339D+02 Exact polarizability: 53.090 -1.108 44.221 0.000 0.001 29.505 Approx polarizability: 81.296 0.216 57.086 0.000 0.001 40.387 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000184069 -0.001335375 0.000000212 2 6 -0.000438443 0.001546989 0.000004281 3 1 -0.000129046 -0.000518595 -0.000000647 4 8 0.000024677 -0.001018417 -0.000002505 5 6 0.000366707 0.000355733 0.000005994 6 1 0.000133447 -0.000229732 -0.000001547 7 1 -0.000060467 0.000095657 -0.000044723 8 1 -0.000064169 0.000091310 0.000039635 9 6 -0.000104033 0.001014295 0.000007298 10 1 0.000132647 -0.000073053 -0.000136658 11 1 -0.000182451 0.000134801 -0.000004580 12 1 0.000137061 -0.000063614 0.000133241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546989 RMS 0.000449065 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.512296533 A.U. after 9 cycles Convg = 0.2297D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11122 -14.37009 -10.27900 -10.23182 -10.21770 Alpha occ. eigenvalues -- -1.02763 -0.93848 -0.73479 -0.70213 -0.57031 Alpha occ. eigenvalues -- -0.51539 -0.47923 -0.46601 -0.41298 -0.41208 Alpha occ. eigenvalues -- -0.40183 -0.38775 -0.37256 -0.25095 -0.24218 Alpha virt. eigenvalues -- 0.03219 0.08438 0.11606 0.13644 0.14924 Alpha virt. eigenvalues -- 0.15380 0.15569 0.17038 0.20319 0.23472 Alpha virt. eigenvalues -- 0.28983 0.37104 0.47863 0.48095 0.50537 Alpha virt. eigenvalues -- 0.55061 0.56628 0.64735 0.65568 0.70382 Alpha virt. eigenvalues -- 0.71794 0.79025 0.79347 0.80536 0.84093 Alpha virt. eigenvalues -- 0.87208 0.87274 0.88146 0.90965 0.92136 Alpha virt. eigenvalues -- 0.95466 0.99294 1.02727 1.06749 1.15452 Alpha virt. eigenvalues -- 1.30097 1.32586 1.37430 1.38510 1.40901 Alpha virt. eigenvalues -- 1.55326 1.59542 1.77517 1.78803 1.83567 Alpha virt. eigenvalues -- 1.90032 1.93154 1.96984 1.97920 2.04294 Alpha virt. eigenvalues -- 2.09221 2.11274 2.18252 2.24574 2.32236 Alpha virt. eigenvalues -- 2.32644 2.39047 2.44983 2.55149 2.59449 Alpha virt. eigenvalues -- 2.66708 2.85054 2.95164 3.11183 3.86311 Alpha virt. eigenvalues -- 3.96621 4.19807 4.27042 4.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.953365 0.271188 -0.122294 -0.084832 0.300616 -0.036042 2 C 0.271188 4.487562 0.365747 0.577764 -0.026335 -0.001107 3 H -0.122294 0.365747 0.692434 -0.053645 -0.001081 0.012182 4 O -0.084832 0.577764 -0.053645 8.010461 0.002812 0.000074 5 C 0.300616 -0.026335 -0.001081 0.002812 4.963530 0.373074 6 H -0.036042 -0.001107 0.012182 0.000074 0.373074 0.534901 7 H -0.046660 0.000378 -0.000201 -0.000029 0.373233 -0.028038 8 H -0.045562 0.000476 -0.000183 -0.000028 0.377530 -0.026574 9 C 0.285487 -0.026849 0.006638 -0.009383 -0.052026 0.004861 10 H -0.044869 0.001304 -0.000165 0.000543 -0.001816 -0.000034 11 H -0.039477 -0.001152 0.001275 0.023662 0.004874 -0.000179 12 H -0.043736 0.001385 -0.000158 0.000525 -0.001462 -0.000034 7 8 9 10 11 12 1 N -0.046660 -0.045562 0.285487 -0.044869 -0.039477 -0.043736 2 C 0.000378 0.000476 -0.026849 0.001304 -0.001152 0.001385 3 H -0.000201 -0.000183 0.006638 -0.000165 0.001275 -0.000158 4 O -0.000029 -0.000028 -0.009383 0.000543 0.023662 0.000525 5 C 0.373233 0.377530 -0.052026 -0.001816 0.004874 -0.001462 6 H -0.028038 -0.026574 0.004861 -0.000034 -0.000179 -0.000034 7 H 0.592338 -0.047975 -0.000944 0.006728 -0.000054 -0.001779 8 H -0.047975 0.570720 -0.000604 -0.001787 -0.000051 0.006375 9 C -0.000944 -0.000604 4.990260 0.375164 0.369986 0.379151 10 H 0.006728 -0.001787 0.375164 0.585431 -0.024491 -0.043372 11 H -0.000054 -0.000051 0.369986 -0.024491 0.484953 -0.023075 12 H -0.001779 0.006375 0.379151 -0.043372 -0.023075 0.564145 Mulliken atomic charges: 1 1 N -0.347184 2 C 0.349639 3 H 0.099451 4 O -0.467926 5 C -0.312949 6 H 0.166915 7 H 0.153004 8 H 0.167663 9 C -0.321741 10 H 0.147364 11 H 0.203728 12 H 0.162036 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347184 2 C 0.449090 3 H 0.000000 4 O -0.467926 5 C 0.174634 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.191387 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.728217 2 C 1.004732 3 H -0.057333 4 O -0.765872 5 C 0.367735 6 H 0.006178 7 H -0.055251 8 H -0.042712 9 C 0.287828 10 H -0.045894 11 H 0.062466 12 H -0.033660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.728217 2 C 0.947398 3 H 0.000000 4 O -0.765872 5 C 0.275950 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.270741 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.7791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8140 Y= -0.3450 Z= -0.1421 Tot= 3.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2325 YY= -27.4052 ZZ= -30.7516 XY= 0.1244 XZ= 0.1161 YZ= -0.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7694 YY= 4.0579 ZZ= 0.7115 XY= 0.1244 XZ= 0.1161 YZ= -0.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3930 YYY= -1.0325 ZZZ= -0.2703 XYY= 1.8784 XXY= -0.3160 XXZ= -0.3957 XZZ= 0.9717 YZZ= 0.6102 YYZ= -0.2516 XYZ= 0.0331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.9329 YYYY= -187.4525 ZZZZ= -41.8086 XXXY= 3.6526 XXXZ= 0.6174 YYYX= 0.4293 YYYZ= -0.3047 ZZZX= 0.3112 ZZZY= -0.1215 XXYY= -84.6618 XXZZ= -58.6086 YYZZ= -39.5548 XXYZ= 0.0340 YYXZ= 0.2210 ZZXY= -1.3265 N-N= 1.811855133814D+02 E-N=-9.413347682952D+02 KE= 2.461816061319D+02 Exact polarizability: 53.004 -1.138 44.144 -0.115 0.053 29.558 Approx polarizability: 81.009 0.128 56.946 -0.148 0.057 40.452 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000081244 -0.000036074 0.000619646 2 6 -0.000031110 -0.000004997 -0.000387735 3 1 0.000012088 -0.000004217 -0.000110385 4 8 0.000042463 0.000012832 0.000713456 5 6 0.000082150 0.000030110 -0.000605707 6 1 0.000001331 -0.000006004 -0.000159230 7 1 -0.000136104 0.000125231 0.000194714 8 1 0.000092814 -0.000123664 0.000159541 9 6 0.000050724 0.000014779 -0.000602547 10 1 -0.000195858 0.000015314 0.000186352 11 1 0.000005205 -0.000011046 -0.000173392 12 1 0.000157542 -0.000012264 0.000165286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713456 RMS 0.000242075 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1855133814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 181.1855133814 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -248.512296308 A.U. after 8 cycles Convg = 0.8412D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11122 -14.37009 -10.27900 -10.23181 -10.21770 Alpha occ. eigenvalues -- -1.02763 -0.93848 -0.73479 -0.70213 -0.57031 Alpha occ. eigenvalues -- -0.51539 -0.47923 -0.46601 -0.41298 -0.41208 Alpha occ. eigenvalues -- -0.40183 -0.38775 -0.37256 -0.25095 -0.24218 Alpha virt. eigenvalues -- 0.03219 0.08438 0.11606 0.13644 0.14924 Alpha virt. eigenvalues -- 0.15381 0.15568 0.17038 0.20319 0.23472 Alpha virt. eigenvalues -- 0.28983 0.37104 0.47862 0.48096 0.50537 Alpha virt. eigenvalues -- 0.55061 0.56628 0.64734 0.65569 0.70382 Alpha virt. eigenvalues -- 0.71794 0.79026 0.79347 0.80536 0.84093 Alpha virt. eigenvalues -- 0.87209 0.87274 0.88145 0.90965 0.92136 Alpha virt. eigenvalues -- 0.95465 0.99294 1.02727 1.06749 1.15452 Alpha virt. eigenvalues -- 1.30097 1.32586 1.37430 1.38510 1.40901 Alpha virt. eigenvalues -- 1.55326 1.59542 1.77517 1.78803 1.83567 Alpha virt. eigenvalues -- 1.90032 1.93154 1.96984 1.97920 2.04294 Alpha virt. eigenvalues -- 2.09221 2.11274 2.18252 2.24574 2.32236 Alpha virt. eigenvalues -- 2.32644 2.39047 2.44983 2.55149 2.59449 Alpha virt. eigenvalues -- 2.66708 2.85054 2.95164 3.11183 3.86311 Alpha virt. eigenvalues -- 3.96621 4.19807 4.27042 4.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.953366 0.271189 -0.122295 -0.084832 0.300616 -0.036042 2 C 0.271189 4.487563 0.365747 0.577764 -0.026336 -0.001107 3 H -0.122295 0.365747 0.692436 -0.053645 -0.001081 0.012182 4 O -0.084832 0.577764 -0.053645 8.010460 0.002812 0.000074 5 C 0.300616 -0.026336 -0.001081 0.002812 4.963530 0.373072 6 H -0.036042 -0.001107 0.012182 0.000074 0.373072 0.534910 7 H -0.045566 0.000473 -0.000183 -0.000028 0.377529 -0.026589 8 H -0.046655 0.000380 -0.000201 -0.000029 0.373236 -0.028023 9 C 0.285487 -0.026849 0.006638 -0.009383 -0.052026 0.004861 10 H -0.043733 0.001380 -0.000158 0.000525 -0.001456 -0.000034 11 H -0.039478 -0.001152 0.001275 0.023662 0.004874 -0.000179 12 H -0.044872 0.001310 -0.000165 0.000543 -0.001823 -0.000034 7 8 9 10 11 12 1 N -0.045566 -0.046655 0.285487 -0.043733 -0.039478 -0.044872 2 C 0.000473 0.000380 -0.026849 0.001380 -0.001152 0.001310 3 H -0.000183 -0.000201 0.006638 -0.000158 0.001275 -0.000165 4 O -0.000028 -0.000029 -0.009383 0.000525 0.023662 0.000543 5 C 0.377529 0.373236 -0.052026 -0.001456 0.004874 -0.001823 6 H -0.026589 -0.028023 0.004861 -0.000034 -0.000179 -0.000034 7 H 0.570742 -0.047974 -0.000600 0.006367 -0.000052 -0.001786 8 H -0.047974 0.592304 -0.000949 -0.001780 -0.000054 0.006735 9 C -0.000600 -0.000949 4.990261 0.379156 0.369985 0.375160 10 H 0.006367 -0.001780 0.379156 0.564150 -0.023093 -0.043371 11 H -0.000052 -0.000054 0.369985 -0.023093 0.484960 -0.024472 12 H -0.001786 0.006735 0.375160 -0.043371 -0.024472 0.585417 Mulliken atomic charges: 1 1 N -0.347185 2 C 0.349638 3 H 0.099450 4 O -0.467925 5 C -0.312948 6 H 0.166908 7 H 0.167667 8 H 0.153007 9 C -0.321741 10 H 0.162047 11 H 0.203723 12 H 0.147359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347185 2 C 0.449088 3 H 0.000000 4 O -0.467925 5 C 0.174635 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.191388 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.728217 2 C 1.004731 3 H -0.057335 4 O -0.765871 5 C 0.367732 6 H 0.006173 7 H -0.042756 8 H -0.055198 9 C 0.287825 10 H -0.033684 11 H 0.062463 12 H -0.045864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.728217 2 C 0.947397 3 H 0.000000 4 O -0.765871 5 C 0.275951 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.270741 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8140 Y= -0.3450 Z= 0.1418 Tot= 3.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2325 YY= -27.4052 ZZ= -30.7516 XY= 0.1245 XZ= -0.1163 YZ= 0.0440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7694 YY= 4.0579 ZZ= 0.7115 XY= 0.1245 XZ= -0.1163 YZ= 0.0440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3929 YYY= -1.0323 ZZZ= 0.2726 XYY= 1.8784 XXY= -0.3162 XXZ= 0.3930 XZZ= 0.9716 YZZ= 0.6103 YYZ= 0.2506 XYZ= -0.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.9332 YYYY= -187.4527 ZZZZ= -41.8082 XXXY= 3.6530 XXXZ= -0.6133 YYYX= 0.4292 YYYZ= 0.3086 ZZZX= -0.3129 ZZZY= 0.1219 XXYY= -84.6620 XXZZ= -58.6083 YYZZ= -39.5546 XXYZ= -0.0379 YYXZ= -0.2204 ZZXY= -1.3264 N-N= 1.811855133814D+02 E-N=-9.413347761576D+02 KE= 2.461816072465D+02 Exact polarizability: 53.004 -1.138 44.144 0.114 -0.051 29.558 Approx polarizability: 81.009 0.128 56.946 0.149 -0.055 40.451 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000081002 -0.000036227 -0.000619305 2 6 -0.000031218 -0.000004752 0.000396046 3 1 0.000012054 -0.000004308 0.000109210 4 8 0.000042544 0.000012811 -0.000718413 5 6 0.000081757 0.000029965 0.000617847 6 1 0.000001522 -0.000006243 0.000156370 7 1 0.000096677 -0.000119196 -0.000165118 8 1 -0.000139938 0.000121105 -0.000199713 9 6 0.000050809 0.000015064 0.000617004 10 1 0.000153069 -0.000021662 -0.000168767 11 1 0.000005401 -0.000011080 0.000164203 12 1 -0.000191675 0.000024523 -0.000189364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718413 RMS 0.000244632 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= 6.1691414185D-04 Isotropic polarizability= 42.24 Bohr**3. 1 2 3 1 0.530049D+02 2 -0.113748D+01 0.441455D+02 3 -0.431587D-03 0.922683D-03 0.295571D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.2354175825D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 5.9074029603D-04 Max difference in off-diagonal hyperpolarizabilities= 6.0165688543D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.160420D+02 K= 2 block: 1 2 1 -0.450924D+02 2 -0.158407D+02 -0.374064D+02 K= 3 block: 1 2 3 1 -0.201914D-01 2 0.121470D-01 -0.140999D-01 3 -0.605106D+02 0.276461D+02 0.458071D-01 Full mass-weighted force constant matrix: Low frequencies --- -14.3999 0.0009 0.0011 0.0015 5.6587 12.4242 Low frequencies --- 121.0082 178.6602 232.4994 Diagonal vibrational polarizability: 8.0166256 4.8240139 5.5564814 Diagonal vibrational hyperpolarizability: -11.1871651 0.1700876 -0.0026372 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 -- 120.9812 178.6560 232.4854 Red. masses -- 1.5996 1.1195 1.4641 Frc consts -- 0.0138 0.0211 0.0466 IR Inten -- 0.0403 0.1688 1.7692 Raman Activ -- 0.1530 0.2639 0.2959 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.15 2 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.06 3 1 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 4 8 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 6 1 0.00 0.00 -0.19 0.00 0.00 -0.26 0.00 0.00 -0.62 7 1 0.24 -0.16 0.27 0.20 -0.22 0.26 0.06 -0.44 0.09 8 1 -0.23 0.16 0.27 -0.20 0.22 0.26 -0.06 0.44 0.09 9 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 10 1 0.39 -0.05 0.25 -0.39 -0.06 -0.23 0.13 0.15 -0.04 11 1 0.00 0.00 -0.42 0.00 0.00 0.44 0.00 0.00 -0.26 12 1 -0.39 0.05 0.25 0.39 0.06 -0.23 -0.13 -0.15 -0.04 4 5 6 A A A Frequencies -- 322.4613 337.5455 394.8113 Red. masses -- 3.8531 2.3617 2.4067 Frc consts -- 0.2361 0.1585 0.2210 IR Inten -- 11.7542 16.8444 1.6088 Raman Activ -- 0.8015 2.8535 0.8723 Depolar (P) -- 0.6436 0.7500 0.6587 Depolar (U) -- 0.7831 0.8571 0.7942 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.13 0.00 0.00 0.00 -0.16 0.07 -0.11 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 0.24 0.11 -0.05 0.00 3 1 0.21 -0.04 0.00 0.00 0.00 0.86 0.18 -0.05 0.00 4 8 -0.14 0.26 0.00 0.00 0.00 -0.14 0.07 0.06 0.00 5 6 -0.12 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.20 0.00 6 1 -0.22 -0.03 0.00 0.00 0.00 -0.10 -0.46 0.13 0.00 7 1 -0.10 0.05 0.00 0.04 -0.01 -0.01 -0.02 0.42 -0.01 8 1 -0.10 0.05 0.00 -0.04 0.01 -0.01 -0.02 0.42 0.01 9 6 0.29 -0.12 0.00 0.00 0.00 0.08 -0.12 -0.14 0.00 10 1 0.40 0.02 0.00 0.01 -0.18 0.16 -0.21 -0.25 -0.01 11 1 0.40 -0.42 0.00 0.00 0.00 0.14 -0.21 0.09 0.00 12 1 0.40 0.02 0.00 -0.01 0.18 0.16 -0.21 -0.25 0.01 7 8 9 A A A Frequencies -- 662.6753 881.8774 1019.8397 Red. masses -- 5.1628 3.8881 1.6020 Frc consts -- 1.3358 1.7816 0.9817 IR Inten -- 7.5562 1.6203 0.5160 Raman Activ -- 4.4032 5.7674 4.1716 Depolar (P) -- 0.2542 0.2423 0.7500 Depolar (U) -- 0.4054 0.3901 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 -0.02 0.00 -0.10 0.07 0.00 0.00 0.00 0.05 2 6 0.13 0.20 0.00 -0.13 0.28 0.00 0.00 0.00 -0.21 3 1 0.13 0.20 0.00 -0.28 0.30 0.00 0.00 0.00 0.96 4 8 0.32 -0.06 0.00 0.05 -0.06 0.00 0.00 0.00 0.06 5 6 -0.35 -0.15 0.00 0.13 0.10 0.00 0.00 0.00 0.00 6 1 -0.34 -0.15 0.00 0.25 0.13 0.00 0.00 0.00 -0.02 7 1 -0.33 -0.14 0.00 0.12 0.07 0.00 -0.01 -0.01 0.00 8 1 -0.33 -0.14 0.00 0.12 0.07 0.00 0.01 0.01 0.00 9 6 0.01 0.05 0.00 0.00 -0.34 0.00 0.00 0.00 -0.01 10 1 0.16 0.22 0.01 0.11 -0.19 0.01 0.02 -0.09 0.03 11 1 0.13 -0.23 0.00 0.10 -0.59 0.00 0.00 0.00 0.04 12 1 0.16 0.22 -0.01 0.11 -0.19 -0.01 -0.02 0.09 0.03 10 11 12 A A A Frequencies -- 1092.8150 1107.7255 1141.8494 Red. masses -- 1.3691 1.7529 1.2189 Frc consts -- 0.9634 1.2673 0.9364 IR Inten -- 3.3822 115.3757 0.0437 Raman Activ -- 8.8749 9.5183 4.3582 Depolar (P) -- 0.7499 0.4067 0.7500 Depolar (U) -- 0.8571 0.5782 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.05 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 0.00 0.01 3 1 0.01 0.00 0.00 -0.23 0.14 0.00 0.00 0.00 -0.12 4 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.11 -0.05 0.00 -0.01 -0.14 0.00 0.00 0.00 0.10 6 1 -0.43 -0.15 0.00 -0.53 -0.23 0.00 0.00 0.00 -0.20 7 1 0.17 0.31 -0.05 0.10 0.28 -0.04 -0.43 -0.17 -0.14 8 1 0.17 0.31 0.05 0.10 0.28 0.05 0.43 0.17 -0.14 9 6 -0.10 0.06 0.00 0.10 0.02 0.00 0.00 0.00 -0.09 10 1 0.17 0.32 0.06 -0.14 -0.24 -0.04 0.07 -0.44 0.13 11 1 0.10 -0.47 0.00 -0.06 0.43 0.00 0.00 0.00 0.19 12 1 0.17 0.32 -0.06 -0.14 -0.24 0.04 -0.07 0.44 0.13 13 14 15 A A A Frequencies -- 1189.8167 1292.0890 1430.7813 Red. masses -- 1.3619 4.4323 1.8957 Frc consts -- 1.1360 4.3598 2.2865 IR Inten -- 2.1902 39.0392 84.2556 Raman Activ -- 0.8845 0.8635 9.7991 Depolar (P) -- 0.7500 0.7369 0.6266 Depolar (U) -- 0.8571 0.8485 0.7705 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.10 0.25 0.34 0.00 -0.14 0.16 0.00 2 6 0.00 0.00 0.03 0.07 -0.11 0.00 0.04 -0.06 0.00 3 1 0.00 0.00 -0.10 -0.50 -0.05 0.00 0.74 -0.11 0.00 4 8 0.00 0.00 -0.01 -0.05 0.04 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 -0.10 -0.15 -0.12 0.00 0.06 -0.07 0.00 6 1 0.00 0.00 0.21 -0.28 -0.15 0.00 -0.12 -0.09 0.00 7 1 0.41 0.14 0.14 -0.12 -0.03 -0.02 -0.06 0.27 -0.16 8 1 -0.41 -0.14 0.14 -0.12 -0.03 0.02 -0.06 0.27 0.16 9 6 0.00 0.00 -0.10 -0.10 -0.18 0.00 0.06 -0.09 0.00 10 1 0.09 -0.45 0.14 0.23 0.17 0.07 -0.15 0.04 -0.15 11 1 0.00 0.00 0.20 0.00 -0.42 0.00 -0.05 0.21 0.00 12 1 -0.09 0.45 0.14 0.23 0.17 -0.07 -0.15 0.04 0.15 16 17 18 A A A Frequencies -- 1451.7273 1456.0773 1493.3747 Red. masses -- 1.4383 1.2633 1.1939 Frc consts -- 1.7860 1.5781 1.5687 IR Inten -- 13.3830 8.5234 7.9936 Raman Activ -- 14.3768 3.9849 7.3318 Depolar (P) -- 0.4776 0.4102 0.7371 Depolar (U) -- 0.6464 0.5817 0.8487 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.04 0.00 0.07 0.03 0.00 0.02 0.00 0.00 2 6 0.03 -0.08 0.00 -0.03 0.04 0.00 0.00 0.05 0.00 3 1 -0.51 -0.04 0.00 0.58 0.00 0.00 0.25 0.03 0.00 4 8 0.06 0.05 0.00 -0.03 -0.04 0.00 -0.03 -0.03 0.00 5 6 0.08 0.02 0.00 -0.04 -0.01 0.00 0.08 0.07 0.00 6 1 -0.34 -0.07 0.00 0.04 0.01 0.00 -0.59 -0.07 0.00 7 1 -0.17 -0.10 -0.12 -0.02 -0.02 0.01 -0.25 -0.40 -0.09 8 1 -0.17 -0.11 0.12 -0.02 -0.02 -0.01 -0.25 -0.40 0.09 9 6 0.04 0.06 0.00 -0.02 0.09 0.00 -0.02 -0.03 0.00 10 1 -0.27 -0.31 -0.04 -0.08 -0.37 0.14 0.17 0.05 0.07 11 1 0.19 -0.33 0.00 0.21 -0.52 0.00 -0.09 0.18 0.00 12 1 -0.27 -0.31 0.04 -0.08 -0.37 -0.14 0.17 0.05 -0.07 19 20 21 A A A Frequencies -- 1505.2863 1527.5261 1532.4612 Red. masses -- 1.0418 1.0441 1.0640 Frc consts -- 1.3909 1.4354 1.4722 IR Inten -- 3.7419 14.1184 15.3043 Raman Activ -- 26.6196 7.6409 7.3005 Depolar (P) -- 0.7500 0.7500 0.7464 Depolar (U) -- 0.8571 0.8571 0.8548 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.03 -0.03 0.00 6 1 0.00 0.00 0.69 0.00 0.00 -0.18 0.23 0.02 0.00 7 1 -0.07 -0.47 0.05 0.02 0.12 -0.01 -0.25 0.21 -0.23 8 1 0.07 0.47 0.05 -0.02 -0.12 -0.01 -0.25 0.21 0.23 9 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.04 0.02 0.00 10 1 -0.09 -0.07 -0.02 -0.35 -0.30 -0.05 0.36 -0.23 0.32 11 1 0.00 0.00 -0.18 0.00 0.00 -0.71 -0.09 0.20 0.00 12 1 0.09 0.07 -0.02 0.35 0.30 -0.05 0.35 -0.23 -0.32 22 23 24 A A A Frequencies -- 1565.2895 1802.9244 2964.6622 Red. masses -- 1.1646 8.0814 1.0846 Frc consts -- 1.6812 15.4772 5.6166 IR Inten -- 14.4475 396.6017 99.0113 Raman Activ -- 22.1445 6.3376 77.9119 Depolar (P) -- 0.7308 0.4458 0.3878 Depolar (U) -- 0.8444 0.6166 0.5588 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 -0.05 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.00 0.61 0.21 0.00 -0.01 -0.08 0.00 3 1 -0.03 0.05 0.00 -0.46 0.29 0.00 0.08 0.99 0.00 4 8 -0.02 -0.01 0.00 -0.35 -0.17 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.24 0.05 0.00 0.02 -0.02 0.00 0.02 -0.05 0.00 7 1 -0.43 0.12 -0.32 0.08 0.07 0.06 -0.02 0.01 0.03 8 1 -0.43 0.11 0.32 0.08 0.07 -0.06 -0.02 0.01 -0.03 9 6 0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.22 0.22 -0.22 -0.04 -0.18 0.06 -0.01 0.01 0.02 11 1 0.06 -0.16 0.00 0.08 -0.07 0.00 0.02 0.01 0.00 12 1 -0.22 0.22 0.22 -0.04 -0.18 -0.06 -0.01 0.01 -0.02 25 26 27 A A A Frequencies -- 3026.5561 3036.5058 3073.8855 Red. masses -- 1.0360 1.0380 1.1051 Frc consts -- 5.5911 5.6391 6.1519 IR Inten -- 46.5490 58.8313 50.8974 Raman Activ -- 52.6168 217.3043 107.5769 Depolar (P) -- 0.1006 0.0226 0.7500 Depolar (U) -- 0.1828 0.0442 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.09 6 1 0.07 -0.32 0.00 0.03 -0.14 0.00 0.00 0.00 0.02 7 1 -0.32 0.13 0.50 -0.14 0.05 0.21 0.38 -0.16 -0.56 8 1 -0.31 0.13 -0.50 -0.14 0.05 -0.21 -0.38 0.16 -0.56 9 6 -0.01 0.02 0.00 0.03 -0.04 0.00 0.00 0.00 0.02 10 1 0.13 -0.08 -0.22 -0.29 0.20 0.51 0.06 -0.04 -0.09 11 1 -0.11 -0.04 0.00 0.25 0.09 0.00 0.00 0.00 0.00 12 1 0.13 -0.08 0.22 -0.29 0.20 -0.51 -0.06 0.04 -0.09 28 29 30 A A A Frequencies -- 3082.8415 3133.5370 3177.7426 Red. masses -- 1.1052 1.0992 1.0973 Frc consts -- 6.1887 6.3591 6.5286 IR Inten -- 25.6446 18.4651 1.0883 Raman Activ -- 58.4061 52.8331 34.7149 Depolar (P) -- 0.7500 0.6644 0.6028 Depolar (U) -- 0.8571 0.7983 0.7522 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 -0.08 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.18 0.92 0.00 0.01 -0.03 0.00 7 1 -0.06 0.03 0.09 -0.12 0.04 0.20 0.00 0.00 0.00 8 1 0.06 -0.03 0.09 -0.12 0.04 -0.20 0.00 0.00 0.00 9 6 0.00 0.00 0.09 0.00 0.00 0.00 0.09 0.02 0.00 10 1 0.35 -0.22 -0.56 0.00 0.01 0.01 -0.08 0.06 0.16 11 1 0.00 0.00 0.02 -0.03 -0.01 0.00 -0.89 -0.34 0.00 12 1 -0.35 0.22 -0.56 0.00 0.01 -0.01 -0.08 0.06 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 202.50546 433.10236 612.80640 X 0.99984 0.01763 0.00000 Y -0.01763 0.99984 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42771 0.19998 0.14134 Rotational constants (GHZ): 8.91206 4.16701 2.94504 Zero-point vibrational energy 270576.2 (Joules/Mol) 64.66926 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.06 257.05 334.49 463.95 485.65 (Kelvin) 568.04 953.44 1268.82 1467.32 1572.32 1593.77 1642.86 1711.88 1859.03 2058.57 2088.71 2094.97 2148.63 2165.77 2197.77 2204.87 2252.10 2594.00 4265.48 4354.53 4368.85 4422.63 4435.52 4508.46 4572.06 Zero-point correction= 0.103057 (Hartree/Particle) Thermal correction to Energy= 0.109137 Thermal correction to Enthalpy= 0.110081 Thermal correction to Gibbs Free Energy= 0.073970 Sum of electronic and zero-point Energies= -248.409187 Sum of electronic and thermal Energies= -248.403107 Sum of electronic and thermal Enthalpies= -248.402163 Sum of electronic and thermal Free Energies= -248.438273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.484 19.860 76.000 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.489 Vibrational 66.707 13.898 11.729 Vibration 1 0.609 1.932 3.085 Vibration 2 0.629 1.869 2.342 Vibration 3 0.653 1.791 1.860 Vibration 4 0.707 1.630 1.298 Vibration 5 0.718 1.601 1.224 Vibration 6 0.762 1.481 0.982 Q Log10(Q) Ln(Q) Total Bot 0.946247D-34 -34.023996 -78.343145 Total V=0 0.239248D+14 13.378849 30.805938 Vib (Bot) 0.464593D-46 -46.332927 -106.685508 Vib (Bot) 1 0.168878D+01 0.227574 0.524008 Vib (Bot) 2 0.112475D+01 0.051057 0.117562 Vib (Bot) 3 0.846261D+00 -0.072496 -0.166928 Vib (Bot) 4 0.582102D+00 -0.235001 -0.541110 Vib (Bot) 5 0.550955D+00 -0.258884 -0.596102 Vib (Bot) 6 0.453155D+00 -0.343753 -0.791521 Vib (V=0) 0.117467D+02 1.069917 2.463575 Vib (V=0) 1 0.226125D+01 0.354348 0.815916 Vib (V=0) 2 0.173088D+01 0.238267 0.548630 Vib (V=0) 3 0.148293D+01 0.171122 0.394022 Vib (V=0) 4 0.126736D+01 0.102900 0.236936 Vib (V=0) 5 0.124401D+01 0.094824 0.218340 Vib (V=0) 6 0.117480D+01 0.069962 0.161094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.829892D+05 4.919022 11.326466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070421 0.000007631 -0.000050707 2 6 0.000018353 -0.000000673 -0.000027398 3 1 -0.000002499 -0.000000781 0.000012360 4 8 -0.000030744 -0.000001947 0.000032091 5 6 -0.000063060 -0.000013496 0.000049173 6 1 0.000004252 0.000001127 0.000004461 7 1 0.000006337 -0.000004118 -0.000015924 8 1 0.000011314 0.000013349 -0.000015515 9 6 -0.000038117 -0.000011686 0.000029202 10 1 0.000013209 0.000001885 -0.000013937 11 1 0.000007685 0.000003825 0.000010341 12 1 0.000002847 0.000004885 -0.000014147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070421 RMS 0.000024447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000070( 1) 0.000008( 13) -0.000051( 25) 2 C 0.000018( 2) -0.000001( 14) -0.000027( 26) 3 H -0.000002( 3) -0.000001( 15) 0.000012( 27) 4 O -0.000031( 4) -0.000002( 16) 0.000032( 28) 5 C -0.000063( 5) -0.000013( 17) 0.000049( 29) 6 H 0.000004( 6) 0.000001( 18) 0.000004( 30) 7 H 0.000006( 7) -0.000004( 19) -0.000016( 31) 8 H 0.000011( 8) 0.000013( 20) -0.000016( 32) 9 C -0.000038( 9) -0.000012( 21) 0.000029( 33) 10 H 0.000013( 10) 0.000002( 22) -0.000014( 34) 11 H 0.000008( 11) 0.000004( 23) 0.000010( 35) 12 H 0.000003( 12) 0.000005( 24) -0.000014( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000070421 RMS 0.000024447 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 --- 0.00096 0.00146 0.00636 0.01062 0.01328 Eigenvalues --- 0.01823 0.06074 0.07018 0.07156 0.08095 Eigenvalues --- 0.09873 0.10259 0.11518 0.11617 0.13022 Eigenvalues --- 0.16246 0.19181 0.20172 0.24188 0.25784 Eigenvalues --- 0.42180 0.52731 0.69378 0.74449 0.74713 Eigenvalues --- 0.77695 0.84933 0.90591 1.07420 1.65844 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- first point. TrRot= -0.000020 0.000036 -0.000026 -0.000004 -0.000004 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.33929 0.00007 0.00000 0.00013 0.00011 0.33940 Y1 0.07052 0.00001 0.00000 -0.00004 -0.00001 0.07051 Z1 -0.56090 -0.00005 0.00000 -0.00013 -0.00015 -0.56105 X2 0.32477 0.00002 0.00000 -0.00001 -0.00004 0.32473 Y2 -0.19647 0.00000 0.00000 0.00010 0.00014 -0.19634 Z2 2.00669 -0.00003 0.00000 -0.00008 -0.00010 2.00659 X3 2.26352 0.00000 0.00000 -0.00012 -0.00015 2.26337 Y3 -0.20837 0.00000 0.00000 -0.00001 0.00001 -0.20836 Z3 2.79732 0.00001 0.00000 0.00018 0.00016 2.79748 X4 -1.55308 -0.00003 0.00000 -0.00011 -0.00015 -1.55323 Y4 -0.40155 0.00000 0.00000 0.00033 0.00037 -0.40118 Z4 3.32774 0.00003 0.00000 -0.00009 -0.00012 3.32762 X5 2.66971 -0.00006 0.00000 -0.00002 -0.00003 2.66968 Y5 0.30176 -0.00001 0.00000 -0.00003 -0.00002 0.30174 Z5 -1.97899 0.00005 0.00000 0.00001 -0.00001 -1.97900 X6 4.28013 0.00000 0.00000 -0.00001 -0.00002 4.28011 Y6 0.22640 0.00000 0.00000 -0.00069 -0.00069 0.22571 Z6 -0.68522 0.00000 0.00000 -0.00001 -0.00002 -0.68523 X7 2.86254 0.00001 0.00000 -0.00017 -0.00018 2.86235 Y7 -1.23947 0.00000 0.00000 0.00037 0.00039 -1.23908 Z7 -3.35598 -0.00002 0.00000 -0.00054 -0.00055 -3.35653 X8 2.74114 0.00001 0.00000 0.00055 0.00056 2.74170 Y8 2.10167 0.00001 0.00000 0.00025 0.00027 2.10193 Z8 -3.01038 -0.00002 0.00000 0.00039 0.00038 -3.01000 X9 -2.02651 -0.00004 0.00000 -0.00009 -0.00010 -2.02661 Y9 0.12942 -0.00001 0.00000 -0.00016 -0.00011 0.12931 Z9 -1.95179 0.00003 0.00000 0.00012 0.00009 -1.95170 X10 -2.11011 0.00001 0.00000 0.00031 0.00029 -2.10982 Y10 -1.42441 0.00000 0.00000 0.00018 0.00024 -1.42417 Z10 -3.32403 -0.00001 0.00000 -0.00032 -0.00035 -3.32439 X11 -3.56529 0.00001 0.00000 0.00021 0.00019 -3.56510 Y11 -0.06636 0.00000 0.00000 -0.00070 -0.00063 -0.06700 Z11 -0.59507 0.00001 0.00000 0.00037 0.00033 -0.59475 X12 -2.23017 0.00000 0.00000 -0.00047 -0.00047 -2.23063 Y12 1.92113 0.00000 0.00000 -0.00001 0.00005 1.92118 Z12 -2.97776 -0.00001 0.00000 0.00039 0.00036 -2.97741 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.196475D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H7N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N,N-Dimethylformamide (DMF)||0, 1|N,0.1795463081,0.0373174779,-0.2968159683|C,0.1718634482,-0.10396945 03,1.0618971519|H,1.1978023019,-0.1102638274,1.4802789621|O,-0.8218547 735,-0.2124915153,1.7609661751|C,1.4127483334,0.1596821219,-1.04723692 61|H,2.2649469342,0.1198041931,-0.3626008101|H,1.5147895779,-0.6558992 297,-1.7759075232|H,1.4505480494,1.1121547192,-1.5930234261|C,-1.07238 29303,0.0684839606,-1.0328433581|H,-1.1166237626,-0.7537674934,-1.7590 026923|H,-1.8866696391,-0.0351187728,-0.3148999877|H,-1.1801525388,1.0 166203946,-1.5757633515||Version=x86-Win32-G03RevB.04|State=1-A|HF=-24 8.5122436|RMSD=6.021e-009|RMSF=2.445e-005|Dipole=0.8203011,0.1598119,- 1.2537634|DipoleDeriv=-0.5600124,0.0018778,-0.0989681,-0.0272494,-0.33 8703,0.0959712,0.1814631,0.1059264,-1.2859263,0.905861,0.0653347,-0.38 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 21 minutes 11.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:26:03 2010.