Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2588. 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; -------------------------------- 2-Pyrroline (2,3-Dihydropyrrole) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.94308 -0.2028 -0.74822 C -0.97432 0.04722 0.71115 C 0.50233 -0.12506 1.15036 C 1.24495 0.1445 -0.14396 C 0.37379 0.08391 -1.15975 H -1.66696 0.28358 -1.26828 H -1.65854 -0.64524 1.21106 H -1.309 1.07503 0.92318 H 0.69001 -1.14946 1.50811 H 0.76603 0.55222 1.97131 H 2.32018 0.23379 -0.23259 H 0.5794 0.16631 -2.22209 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 -0.943083 -0.202802 -0.748219 2 6 0 -0.974318 0.047216 0.711154 3 6 0 0.502326 -0.125058 1.150363 4 6 0 1.244946 0.144499 -0.143958 5 6 0 0.373790 0.083909 -1.159753 6 1 0 -1.666960 0.283582 -1.268279 7 1 0 -1.658537 -0.645245 1.211061 8 1 0 -1.309000 1.075026 0.923179 9 1 0 0.690012 -1.149458 1.508111 10 1 0 0.766025 0.552219 1.971309 11 1 0 2.320180 0.233790 -0.232591 12 1 0 0.579398 0.166306 -2.222091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480964 0.000000 3 C 2.387439 1.550181 0.000000 4 C 2.296349 2.380297 1.516382 0.000000 5 C 1.409155 2.306303 2.323107 1.339561 0.000000 6 H 1.015397 2.110397 3.274541 3.124522 2.053365 7 H 2.132231 1.094333 2.223422 3.299998 3.206677 8 H 2.135489 1.101526 2.184655 2.920155 2.855294 9 H 2.941798 2.199355 1.101183 2.170624 2.956127 10 H 3.299536 2.207219 1.096446 2.206798 3.190096 11 H 3.332472 3.432081 2.312126 1.082569 2.161140 12 H 2.150927 3.321467 3.385894 2.182215 1.085185 6 7 8 9 10 6 H 0.000000 7 H 2.647625 0.000000 8 H 2.357331 1.778872 0.000000 9 H 3.913727 2.420362 3.047380 0.000000 10 H 4.060359 2.808985 2.382779 1.765229 0.000000 11 H 4.119759 4.322849 3.900568 2.756966 2.715505 12 H 2.443284 4.177739 3.779490 3.957003 4.215253 11 12 11 H 0.000000 12 H 2.644425 0.000000 Stoichiometry C4H7N Framework group C1[X(C4H7N)] 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 -0.922449 -0.775221 -0.196179 2 6 0 0.488066 -1.097603 0.119686 3 6 0 1.233958 0.244322 -0.094662 4 6 0 0.116372 1.253247 0.085579 5 6 0 -1.057296 0.611264 0.016410 6 1 0 -1.599802 -1.349232 0.296502 7 1 0 0.856514 -1.905050 -0.520502 8 1 0 0.589050 -1.416952 1.169056 9 1 0 1.658573 0.301401 -1.109081 10 1 0 2.067974 0.364717 0.606848 11 1 0 0.252994 2.326413 0.125640 12 1 0 -2.054765 1.037866 0.042707 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7729541 7.6174540 4.1131698 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.743176211702 -1.464954741920 -0.370724005317 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -1.743176211702 -1.464954741920 -0.370724005317 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -1.743176211702 -1.464954741920 -0.370724005317 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.743176211702 -1.464954741920 -0.370724005317 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.922311404147 -2.074168734340 0.226172862277 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 0.922311404147 -2.074168734340 0.226172862277 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 0.922311404147 -2.074168734340 0.226172862277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.922311404147 -2.074168734340 0.226172862277 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.331842874110 0.461701941284 -0.178884315552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.331842874110 0.461701941284 -0.178884315552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.331842874110 0.461701941284 -0.178884315552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.331842874110 0.461701941284 -0.178884315552 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.219911745958 2.368294130123 0.161721243232 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 C4 Shell 14 SP 3 bf 47 - 50 0.219911745958 2.368294130123 0.161721243232 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 C4 Shell 15 SP 1 bf 51 - 54 0.219911745958 2.368294130123 0.161721243232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.219911745958 2.368294130123 0.161721243232 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.997998959242 1.155121107832 0.031010799777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.997998959242 1.155121107832 0.031010799777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.997998959242 1.155121107832 0.031010799777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.997998959242 1.155121107832 0.031010799777 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.023187523602 -2.549678834515 0.560308239943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.023187523602 -2.549678834515 0.560308239943 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 1.618576519409 -3.600023688235 -0.983606434741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 1.618576519409 -3.600023688235 -0.983606434741 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 1.113143095626 -2.677650361369 2.209195590331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 1.113143095626 -2.677650361369 2.209195590331 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.134248208319 0.569564618628 -2.095859843549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.134248208319 0.569564618628 -2.095859843549 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.907904250443 0.689214818184 1.146777413406 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 3.907904250443 0.689214818184 1.146777413406 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.478089714515 4.396283925809 0.237424421169 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 0.478089714515 4.396283925809 0.237424421169 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.882943172638 1.961282045542 0.080705112250 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 -3.882943172638 1.961282045542 0.080705112250 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -211.356370109 A.U. after 14 cycles Convg = 0.3165D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 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= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 45.08 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32863 -10.20882 -10.20120 -10.18133 -10.15925 Alpha occ. eigenvalues -- -0.92375 -0.75369 -0.71312 -0.58769 -0.54351 Alpha occ. eigenvalues -- -0.52160 -0.46240 -0.40567 -0.38723 -0.36769 Alpha occ. eigenvalues -- -0.35801 -0.34196 -0.30306 -0.18424 Alpha virt. eigenvalues -- 0.04822 0.08779 0.12875 0.14691 0.15506 Alpha virt. eigenvalues -- 0.16689 0.17226 0.19859 0.20425 0.22448 Alpha virt. eigenvalues -- 0.27111 0.37150 0.38167 0.53943 0.54549 Alpha virt. eigenvalues -- 0.56702 0.59306 0.60450 0.62314 0.63623 Alpha virt. eigenvalues -- 0.65724 0.66804 0.69919 0.75521 0.78552 Alpha virt. eigenvalues -- 0.84089 0.85404 0.86889 0.87741 0.89166 Alpha virt. eigenvalues -- 0.92843 0.93985 0.95978 0.98256 1.07927 Alpha virt. eigenvalues -- 1.11328 1.15247 1.23517 1.40716 1.45954 Alpha virt. eigenvalues -- 1.47814 1.53035 1.64802 1.74258 1.78639 Alpha virt. eigenvalues -- 1.82907 1.90947 1.94513 1.97716 2.05219 Alpha virt. eigenvalues -- 2.06641 2.13373 2.15158 2.19401 2.26674 Alpha virt. eigenvalues -- 2.39380 2.40901 2.45497 2.48128 2.56540 Alpha virt. eigenvalues -- 2.61556 2.65732 2.70104 2.90418 2.97218 Alpha virt. eigenvalues -- 3.90829 4.14948 4.18587 4.38439 4.52225 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.32863 -10.20882 -10.20120 -10.18133 -10.15925 1 1 N 1S 0.99269 -0.00012 -0.00011 -0.00001 0.00005 2 2S 0.03473 -0.00010 0.00007 -0.00010 0.00012 3 2PX 0.00009 -0.00011 -0.00001 -0.00006 0.00005 4 2PY 0.00015 0.00005 -0.00021 -0.00001 0.00002 5 2PZ 0.00094 -0.00004 0.00002 0.00003 0.00002 6 3S 0.00381 0.00268 0.00120 -0.00001 -0.00180 7 3PX -0.00014 0.00098 0.00002 -0.00011 -0.00023 8 3PY -0.00001 -0.00107 0.00022 0.00043 -0.00068 9 3PZ -0.00042 0.00027 -0.00034 -0.00013 -0.00023 10 4XX -0.00829 -0.00052 -0.00011 0.00001 0.00014 11 4YY -0.00825 -0.00024 -0.00056 0.00003 0.00015 12 4ZZ -0.00824 -0.00008 0.00010 -0.00008 0.00008 13 4XY 0.00003 0.00009 0.00006 0.00006 0.00002 14 4XZ 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0.00001 0.00000 -0.00016 87 2S -0.00022 0.00001 0.00015 -0.00008 -0.00017 88 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 89 2S -0.00014 -0.00001 -0.00020 0.00000 -0.00015 86 87 88 89 86 11 H 1S 0.21351 87 2S 0.11130 0.15198 88 12 H 1S 0.00000 -0.00038 0.21618 89 2S -0.00041 -0.00236 0.11027 0.15153 Gross orbital populations: 1 1 1 N 1S 1.99174 2 2S 0.78013 3 2PX 0.76123 4 2PY 0.77264 5 2PZ 0.97653 6 3S 0.87173 7 3PX 0.35318 8 3PY 0.35801 9 3PZ 0.68230 10 4XX 0.00793 11 4YY 0.00543 12 4ZZ -0.02052 13 4XY 0.00910 14 4XZ 0.00797 15 4YZ 0.00864 16 2 C 1S 1.99206 17 2S 0.69034 18 2PX 0.61783 19 2PY 0.72435 20 2PZ 0.72802 21 3S 0.54966 22 3PX 0.19094 23 3PY 0.28723 24 3PZ 0.31488 25 4XX 0.00076 26 4YY 0.00277 27 4ZZ 0.00682 28 4XY 0.01032 29 4XZ 0.00917 30 4YZ 0.00942 31 3 C 1S 1.99208 32 2S 0.68235 33 2PX 0.71708 34 2PY 0.66984 35 2PZ 0.71842 36 3S 0.59996 37 3PX 0.30122 38 3PY 0.25616 39 3PZ 0.33740 40 4XX 0.00323 41 4YY -0.00689 42 4ZZ 0.00624 43 4XY 0.00887 44 4XZ 0.01259 45 4YZ 0.00359 46 4 C 1S 1.99179 47 2S 0.69556 48 2PX 0.72016 49 2PY 0.73206 50 2PZ 0.62865 51 3S 0.53184 52 3PX 0.18163 53 3PY 0.20248 54 3PZ 0.47919 55 4XX -0.00302 56 4YY 0.01748 57 4ZZ -0.02410 58 4XY 0.01065 59 4XZ 0.00602 60 4YZ 0.00210 61 5 C 1S 1.99175 62 2S 0.71727 63 2PX 0.78441 64 2PY 0.67840 65 2PZ 0.57781 66 3S 0.43707 67 3PX 0.19346 68 3PY 0.12714 69 3PZ 0.41479 70 4XX 0.01575 71 4YY 0.00484 72 4ZZ -0.02586 73 4XY 0.01344 74 4XZ 0.00458 75 4YZ 0.01186 76 6 H 1S 0.51346 77 2S 0.18137 78 7 H 1S 0.53427 79 2S 0.32057 80 8 H 1S 0.53388 81 2S 0.33442 82 9 H 1S 0.52848 83 2S 0.32544 84 10 H 1S 0.53033 85 2S 0.33005 86 11 H 1S 0.52852 87 2S 0.35042 88 12 H 1S 0.53199 89 2S 0.33477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.871734 0.309209 -0.071026 -0.057235 0.330987 0.312315 2 C 0.309209 4.920884 0.370726 -0.054907 -0.066712 -0.037490 3 C -0.071026 0.370726 5.034071 0.379339 -0.048375 0.005844 4 C -0.057235 -0.054907 0.379339 4.952926 0.687765 0.005122 5 C 0.330987 -0.066712 -0.048375 0.687765 4.747072 -0.040953 6 H 0.312315 -0.037490 0.005844 0.005122 -0.040953 0.458911 7 H -0.040149 0.377546 -0.030174 0.004505 0.004230 0.001945 8 H -0.052725 0.367968 -0.034906 0.002485 0.006378 -0.007794 9 H 0.003277 -0.032369 0.364453 -0.042006 -0.002798 -0.000374 10 H 0.004559 -0.031310 0.370841 -0.029745 0.001344 -0.000076 11 H 0.005226 0.004902 -0.045602 0.370845 -0.040662 -0.000140 12 H -0.050125 0.006135 0.006958 -0.046595 0.368466 -0.002482 7 8 9 10 11 12 1 N -0.040149 -0.052725 0.003277 0.004559 0.005226 -0.050125 2 C 0.377546 0.367968 -0.032369 -0.031310 0.004902 0.006135 3 C -0.030174 -0.034906 0.364453 0.370841 -0.045602 0.006958 4 C 0.004505 0.002485 -0.042006 -0.029745 0.370845 -0.046595 5 C 0.004230 0.006378 -0.002798 0.001344 -0.040662 0.368466 6 H 0.001945 -0.007794 -0.000374 -0.000076 -0.000140 -0.002482 7 H 0.589260 -0.047244 -0.007432 0.002624 -0.000092 -0.000182 8 H -0.047244 0.637636 0.006407 -0.009523 -0.000225 -0.000156 9 H -0.007432 0.006407 0.609642 -0.044831 0.000163 -0.000207 10 H 0.002624 -0.009523 -0.044831 0.597055 -0.000402 -0.000150 11 H -0.000092 -0.000225 0.000163 -0.000402 0.588082 -0.003150 12 H -0.000182 -0.000156 -0.000207 -0.000150 -0.003150 0.588248 Mulliken atomic charges: 1 1 N -0.566045 2 C -0.134583 3 C -0.302150 4 C -0.172499 5 C 0.053259 6 H 0.305170 7 H 0.145165 8 H 0.131701 9 H 0.146075 10 H 0.139613 11 H 0.121056 12 H 0.133239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.260876 2 C 0.142282 3 C -0.016461 4 C -0.051443 5 C 0.186498 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.559350 2 C 0.312035 3 C 0.129940 4 C -0.208106 5 C 0.334156 6 H 0.154485 7 H -0.044998 8 H -0.078509 9 H -0.060095 10 H -0.038068 11 H 0.031464 12 H 0.027045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.404865 2 C 0.188528 3 C 0.031778 4 C -0.176642 5 C 0.361202 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= -0.5845 Z= 0.9187 Tot= 1.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8496 YY= -29.0492 ZZ= -32.7434 XY= 0.2423 XZ= -1.5623 YZ= -1.2964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0311 YY= 0.8316 ZZ= -2.8627 XY= 0.2423 XZ= -1.5623 YZ= -1.2964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5017 YYY= -2.2943 ZZZ= 0.3180 XYY= -2.2606 XXY= -1.2729 XXZ= 2.3517 XZZ= 1.5476 YZZ= -2.0331 YYZ= 1.3968 XYZ= 2.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5476 YYYY= -197.4389 ZZZZ= -50.2832 XXXY= 3.1115 XXXZ= -2.3287 YYYX= 5.0948 YYYZ= -0.0108 ZZZX= -1.7225 ZZZY= -2.1466 XXYY= -64.9104 XXZZ= -43.8797 YYZZ= -45.7477 XXYZ= -2.2419 YYXZ= -3.0118 ZZXY= 0.3494 N-N= 1.739065241012D+02 E-N=-8.377781535374D+02 KE= 2.092864170756D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.32863 21.95887 2 (A)--O -10.20882 15.88619 3 (A)--O -10.20120 15.88060 4 (A)--O -10.18133 15.88502 5 (A)--O -10.15925 15.88024 6 (A)--O -0.92375 1.71697 7 (A)--O -0.75369 1.57573 8 (A)--O -0.71312 1.54906 9 (A)--O -0.58769 1.45306 10 (A)--O -0.54351 1.41896 11 (A)--O -0.52160 1.09795 12 (A)--O -0.46240 0.95537 13 (A)--O -0.40567 1.41434 14 (A)--O -0.38723 1.45116 15 (A)--O -0.36769 1.17576 16 (A)--O -0.35801 1.27663 17 (A)--O -0.34196 1.30492 18 (A)--O -0.30306 1.29780 19 (A)--O -0.18424 1.46460 20 (A)--V 0.04822 1.40429 21 (A)--V 0.08779 0.98381 22 (A)--V 0.12875 1.03743 23 (A)--V 0.14691 0.96196 24 (A)--V 0.15506 1.12297 25 (A)--V 0.16689 1.21530 26 (A)--V 0.17226 1.24989 27 (A)--V 0.19859 1.62222 28 (A)--V 0.20425 1.46865 29 (A)--V 0.22448 1.04994 30 (A)--V 0.27111 1.55017 31 (A)--V 0.37150 1.85338 32 (A)--V 0.38167 1.47529 33 (A)--V 0.53943 1.81047 34 (A)--V 0.54549 1.85372 35 (A)--V 0.56702 1.79565 36 (A)--V 0.59306 2.37591 37 (A)--V 0.60450 2.27605 38 (A)--V 0.62314 2.47976 39 (A)--V 0.63623 1.90441 40 (A)--V 0.65724 2.38515 41 (A)--V 0.66804 2.31803 42 (A)--V 0.69919 2.09461 43 (A)--V 0.75521 2.45236 44 (A)--V 0.78552 2.55002 45 (A)--V 0.84089 2.67147 46 (A)--V 0.85404 2.65280 47 (A)--V 0.86889 2.62901 48 (A)--V 0.87741 2.72111 49 (A)--V 0.89166 2.71627 50 (A)--V 0.92843 2.54109 51 (A)--V 0.93985 2.60228 52 (A)--V 0.95978 2.69809 53 (A)--V 0.98256 2.51412 54 (A)--V 1.07927 2.29066 55 (A)--V 1.11328 2.15552 56 (A)--V 1.15247 2.24953 57 (A)--V 1.23517 2.28039 58 (A)--V 1.40716 2.50050 59 (A)--V 1.45954 2.57068 60 (A)--V 1.47814 2.55333 61 (A)--V 1.53035 2.65432 62 (A)--V 1.64802 2.73863 63 (A)--V 1.74258 2.89846 64 (A)--V 1.78639 3.02829 65 (A)--V 1.82907 3.34837 66 (A)--V 1.90947 3.35828 67 (A)--V 1.94513 3.27111 68 (A)--V 1.97716 3.41359 69 (A)--V 2.05219 3.39478 70 (A)--V 2.06641 3.38900 71 (A)--V 2.13373 3.47723 72 (A)--V 2.15158 3.54371 73 (A)--V 2.19401 3.55006 74 (A)--V 2.26674 3.66389 75 (A)--V 2.39380 3.75595 76 (A)--V 2.40901 3.86062 77 (A)--V 2.45497 3.73864 78 (A)--V 2.48128 3.84114 79 (A)--V 2.56540 4.10253 80 (A)--V 2.61556 4.20163 81 (A)--V 2.65732 4.20829 82 (A)--V 2.70104 4.52536 83 (A)--V 2.90418 4.64964 84 (A)--V 2.97218 4.57619 85 (A)--V 3.90829 10.17793 86 (A)--V 4.14948 10.15581 87 (A)--V 4.18587 10.20363 88 (A)--V 4.38439 10.17710 89 (A)--V 4.52225 10.43249 Total kinetic energy from orbitals= 2.092864170756D+02 Exact polarizability: 53.298 3.112 51.029 -0.681 0.214 30.918 Approx polarizability: 79.641 11.942 72.871 0.808 2.557 44.757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137729 -0.000159234 -0.000111294 2 6 -0.000068221 0.000102892 -0.000018810 3 6 0.000009262 -0.000080239 0.000091119 4 6 -0.000006472 -0.000030805 -0.000028992 5 6 -0.000156057 0.000069102 0.000189844 6 1 -0.000007744 0.000070579 0.000012455 7 1 0.000069911 0.000048566 -0.000003227 8 1 -0.000027527 -0.000029558 0.000001803 9 1 -0.000015005 0.000036574 0.000018565 10 1 0.000000375 -0.000026577 -0.000011195 11 1 0.000033919 0.000023941 -0.000091896 12 1 0.000029830 -0.000025240 -0.000048371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189844 RMS 0.000071685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000138( 1) -0.000159( 13) -0.000111( 25) 2 C -0.000068( 2) 0.000103( 14) -0.000019( 26) 3 C 0.000009( 3) -0.000080( 15) 0.000091( 27) 4 C -0.000006( 4) -0.000031( 16) -0.000029( 28) 5 C -0.000156( 5) 0.000069( 17) 0.000190( 29) 6 H -0.000008( 6) 0.000071( 18) 0.000012( 30) 7 H 0.000070( 7) 0.000049( 19) -0.000003( 31) 8 H -0.000028( 8) -0.000030( 20) 0.000002( 32) 9 H -0.000015( 9) 0.000037( 21) 0.000019( 33) 10 H 0.000000( 10) -0.000027( 22) -0.000011( 34) 11 H 0.000034( 11) 0.000024( 23) -0.000092( 35) 12 H 0.000030( 12) -0.000025( 24) -0.000048( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000189844 RMS 0.000071685 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.356637078 A.U. after 10 cycles Convg = 0.3214D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32760 -10.21021 -10.20012 -10.18394 -10.15866 Alpha occ. eigenvalues -- -0.92313 -0.75429 -0.71329 -0.58883 -0.54294 Alpha occ. eigenvalues -- -0.52093 -0.46379 -0.40522 -0.38718 -0.36939 Alpha occ. eigenvalues -- -0.35945 -0.34300 -0.30236 -0.18374 Alpha virt. eigenvalues -- 0.04890 0.08878 0.12687 0.14740 0.15563 Alpha virt. eigenvalues -- 0.16476 0.17155 0.19772 0.20412 0.22158 Alpha virt. eigenvalues -- 0.27069 0.37097 0.38238 0.53948 0.54559 Alpha virt. eigenvalues -- 0.56584 0.59178 0.60420 0.62252 0.63622 Alpha virt. eigenvalues -- 0.65722 0.66822 0.69865 0.75553 0.78587 Alpha virt. eigenvalues -- 0.84028 0.85423 0.86747 0.87689 0.89275 Alpha virt. eigenvalues -- 0.92801 0.93697 0.95997 0.98263 1.08022 Alpha virt. eigenvalues -- 1.11308 1.15273 1.23539 1.40749 1.45940 Alpha virt. eigenvalues -- 1.47803 1.53061 1.64727 1.74242 1.78630 Alpha virt. eigenvalues -- 1.82803 1.90909 1.94466 1.97681 2.05180 Alpha virt. eigenvalues -- 2.06575 2.13331 2.15173 2.19339 2.26664 Alpha virt. eigenvalues -- 2.39284 2.40853 2.45526 2.48109 2.56502 Alpha virt. eigenvalues -- 2.61575 2.65646 2.70155 2.90465 2.97276 Alpha virt. eigenvalues -- 3.90941 4.14990 4.18475 4.38461 4.52065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.864108 0.311889 -0.072120 -0.056904 0.332613 0.313581 2 C 0.311889 4.918474 0.370876 -0.055435 -0.066737 -0.037337 3 C -0.072120 0.370876 5.039577 0.379069 -0.047610 0.005834 4 C -0.056904 -0.055435 0.379069 4.955199 0.688326 0.005003 5 C 0.332613 -0.066737 -0.047610 0.688326 4.738380 -0.040071 6 H 0.313581 -0.037337 0.005834 0.005003 -0.040071 0.451365 7 H -0.040297 0.376802 -0.030680 0.004541 0.004235 0.001933 8 H -0.052508 0.366647 -0.034757 0.002554 0.006336 -0.007691 9 H 0.003348 -0.032194 0.362427 -0.042293 -0.002860 -0.000374 10 H 0.004640 -0.031340 0.368536 -0.029893 0.001227 -0.000072 11 H 0.005227 0.004909 -0.046794 0.370560 -0.039590 -0.000140 12 H -0.048898 0.006070 0.006909 -0.046193 0.370264 -0.002475 7 8 9 10 11 12 1 N -0.040297 -0.052508 0.003348 0.004640 0.005227 -0.048898 2 C 0.376802 0.366647 -0.032194 -0.031340 0.004909 0.006070 3 C -0.030680 -0.034757 0.362427 0.368536 -0.046794 0.006909 4 C 0.004541 0.002554 -0.042293 -0.029893 0.370560 -0.046193 5 C 0.004235 0.006336 -0.002860 0.001227 -0.039590 0.370264 6 H 0.001933 -0.007691 -0.000374 -0.000072 -0.000140 -0.002475 7 H 0.594857 -0.048013 -0.007576 0.002710 -0.000092 -0.000180 8 H -0.048013 0.640701 0.006548 -0.009790 -0.000227 -0.000150 9 H -0.007576 0.006548 0.618872 -0.046879 0.000206 -0.000202 10 H 0.002710 -0.009790 -0.046879 0.609984 -0.000332 -0.000150 11 H -0.000092 -0.000227 0.000206 -0.000332 0.589872 -0.003121 12 H -0.000180 -0.000150 -0.000202 -0.000150 -0.003121 0.574923 Mulliken atomic charges: 1 1 N -0.564680 2 C -0.132623 3 C -0.301268 4 C -0.174532 5 C 0.055486 6 H 0.310446 7 H 0.141759 8 H 0.130350 9 H 0.140978 10 H 0.131359 11 H 0.119522 12 H 0.143203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254235 2 C 0.139485 3 C -0.028931 4 C -0.055010 5 C 0.198690 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.559997 2 C 0.313567 3 C 0.136416 4 C -0.215486 5 C 0.339521 6 H 0.161572 7 H -0.048056 8 H -0.080219 9 H -0.066667 10 H -0.046535 11 H 0.030432 12 H 0.035452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.398426 2 C 0.185293 3 C 0.023214 4 C -0.185055 5 C 0.374973 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4870 Y= -0.5994 Z= 0.9220 Tot= 1.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8387 YY= -29.0711 ZZ= -32.7808 XY= 0.2036 XZ= -1.5692 YZ= -1.3073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0581 YY= 0.8257 ZZ= -2.8839 XY= 0.2036 XZ= -1.5692 YZ= -1.3073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7315 YYY= -2.3395 ZZZ= 0.3348 XYY= -2.6411 XXY= -1.2340 XXZ= 2.3570 XZZ= 1.3341 YZZ= -2.0457 YYZ= 1.4123 XYZ= 2.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5753 YYYY= -197.7183 ZZZZ= -50.4329 XXXY= 2.7803 XXXZ= -2.4212 YYYX= 5.0805 YYYZ= -0.0748 ZZZX= -1.6933 ZZZY= -2.1437 XXYY= -64.7408 XXZZ= -44.0235 YYZZ= -45.8139 XXYZ= -2.2717 YYXZ= -3.0311 ZZXY= 0.3244 N-N= 1.739065241012D+02 E-N=-8.377669216207D+02 KE= 2.092848334560D+02 Exact polarizability: 53.255 3.087 51.048 -0.656 0.236 30.994 Approx polarizability: 79.567 11.854 72.897 0.853 2.595 44.862 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000694639 0.000686891 0.000496366 2 6 -0.000666591 0.000164311 -0.000010440 3 6 -0.000240467 0.000110452 -0.000119527 4 6 0.000315057 0.000101080 0.000170225 5 6 -0.000262661 -0.000769046 -0.000253197 6 1 -0.000215908 -0.000020454 -0.000277447 7 1 0.000011852 -0.000066062 -0.000017570 8 1 0.000032218 -0.000050428 0.000060690 9 1 0.000146623 -0.000121292 -0.000227373 10 1 0.000255709 -0.000017373 0.000200020 11 1 -0.000171803 0.000047773 -0.000021590 12 1 0.000101333 -0.000065853 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769046 RMS 0.000288484 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.356293465 A.U. after 10 cycles Convg = 0.3185D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32969 -10.20745 -10.20231 -10.17874 -10.15987 Alpha occ. eigenvalues -- -0.92440 -0.75316 -0.71296 -0.58658 -0.54410 Alpha occ. eigenvalues -- -0.52231 -0.46105 -0.40615 -0.38736 -0.36595 Alpha occ. eigenvalues -- -0.35653 -0.34090 -0.30375 -0.18476 Alpha virt. eigenvalues -- 0.04751 0.08628 0.13063 0.14472 0.15572 Alpha virt. eigenvalues -- 0.16857 0.17399 0.19937 0.20445 0.22759 Alpha virt. eigenvalues -- 0.27156 0.37201 0.38095 0.53920 0.54538 Alpha virt. eigenvalues -- 0.56811 0.59439 0.60465 0.62389 0.63623 Alpha virt. eigenvalues -- 0.65717 0.66802 0.69976 0.75484 0.78522 Alpha virt. eigenvalues -- 0.84109 0.85359 0.86973 0.87885 0.89073 Alpha virt. eigenvalues -- 0.92887 0.94243 0.95997 0.98252 1.07832 Alpha virt. eigenvalues -- 1.11348 1.15220 1.23495 1.40681 1.45967 Alpha virt. eigenvalues -- 1.47824 1.53006 1.64876 1.74272 1.78645 Alpha virt. eigenvalues -- 1.83010 1.90981 1.94558 1.97750 2.05255 Alpha virt. eigenvalues -- 2.06704 2.13412 2.15143 2.19462 2.26681 Alpha virt. eigenvalues -- 2.39472 2.40947 2.45464 2.48150 2.56577 Alpha virt. eigenvalues -- 2.61537 2.65815 2.70051 2.90370 2.97159 Alpha virt. eigenvalues -- 3.90715 4.14898 4.18701 4.38417 4.52384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.879547 0.306386 -0.069927 -0.057557 0.329356 0.310947 2 C 0.306386 4.923621 0.370446 -0.054371 -0.066683 -0.037644 3 C -0.069927 0.370446 5.029148 0.379440 -0.049103 0.005853 4 C -0.057557 -0.054371 0.379440 4.950944 0.687001 0.005247 5 C 0.329356 -0.066683 -0.049103 0.687001 4.756094 -0.041854 6 H 0.310947 -0.037644 0.005853 0.005247 -0.041854 0.466618 7 H -0.040002 0.378257 -0.029679 0.004472 0.004224 0.001956 8 H -0.052932 0.369248 -0.035040 0.002415 0.006418 -0.007897 9 H 0.003209 -0.032541 0.366370 -0.041726 -0.002738 -0.000373 10 H 0.004479 -0.031265 0.372944 -0.029591 0.001456 -0.000079 11 H 0.005225 0.004898 -0.044433 0.371132 -0.041735 -0.000139 12 H -0.051385 0.006202 0.007007 -0.047004 0.366442 -0.002487 7 8 9 10 11 12 1 N -0.040002 -0.052932 0.003209 0.004479 0.005225 -0.051385 2 C 0.378257 0.369248 -0.032541 -0.031265 0.004898 0.006202 3 C -0.029679 -0.035040 0.366370 0.372944 -0.044433 0.007007 4 C 0.004472 0.002415 -0.041726 -0.029591 0.371132 -0.047004 5 C 0.004224 0.006418 -0.002738 0.001456 -0.041735 0.366442 6 H 0.001956 -0.007897 -0.000373 -0.000079 -0.000139 -0.002487 7 H 0.583715 -0.046486 -0.007291 0.002540 -0.000093 -0.000184 8 H -0.046486 0.634587 0.006269 -0.009263 -0.000224 -0.000162 9 H -0.007291 0.006269 0.600594 -0.042846 0.000122 -0.000211 10 H 0.002540 -0.009263 -0.042846 0.584435 -0.000470 -0.000150 11 H -0.000093 -0.000224 0.000122 -0.000470 0.586295 -0.003180 12 H -0.000184 -0.000162 -0.000211 -0.000150 -0.003180 0.601967 Mulliken atomic charges: 1 1 N -0.567346 2 C -0.136554 3 C -0.303028 4 C -0.170401 5 C 0.051121 6 H 0.299851 7 H 0.148570 8 H 0.133067 9 H 0.151160 10 H 0.147810 11 H 0.122604 12 H 0.123146 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.267495 2 C 0.145083 3 C -0.004057 4 C -0.047797 5 C 0.174267 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.558557 2 C 0.310461 3 C 0.123476 4 C -0.200705 5 C 0.328758 6 H 0.147314 7 H -0.041920 8 H -0.076749 9 H -0.053559 10 H -0.029651 11 H 0.032557 12 H 0.018572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.411243 2 C 0.191793 3 C 0.040267 4 C -0.168148 5 C 0.347331 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0250 Y= -0.5695 Z= 0.9154 Tot= 1.0784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8641 YY= -29.0274 ZZ= -32.7067 XY= 0.2812 XZ= -1.5554 YZ= -1.2853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0020 YY= 0.8387 ZZ= -2.8406 XY= 0.2812 XZ= -1.5554 YZ= -1.2853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2699 YYY= -2.2478 ZZZ= 0.3013 XYY= -1.8790 XXY= -1.3135 XXZ= 2.3455 XZZ= 1.7604 YZZ= -2.0204 YYZ= 1.3813 XYZ= 2.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5558 YYYY= -197.1606 ZZZZ= -50.1358 XXXY= 3.4456 XXXZ= -2.2370 YYYX= 5.1097 YYYZ= 0.0534 ZZZX= -1.7511 ZZZY= -2.1493 XXYY= -65.0871 XXZZ= -43.7406 YYZZ= -45.6819 XXYZ= -2.2120 YYXZ= -2.9920 ZZXY= 0.3742 N-N= 1.739065241012D+02 E-N=-8.377889773639D+02 KE= 2.092879988910D+02 Exact polarizability: 53.345 3.135 51.009 -0.707 0.192 30.841 Approx polarizability: 79.729 12.024 72.847 0.760 2.519 44.654 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000848505 -0.000381520 -0.000850919 2 6 0.000596874 -0.000282285 0.000224758 3 6 0.000403823 -0.000133836 -0.000033628 4 6 -0.000346027 -0.000101279 -0.000232659 5 6 0.000557679 0.000378279 0.000424118 6 1 0.000211543 -0.000002876 0.000429636 7 1 0.000014003 0.000207065 0.000105525 8 1 -0.000035802 -0.000006144 -0.000115609 9 1 -0.000101880 0.000088653 0.000292480 10 1 -0.000246206 0.000022123 -0.000243953 11 1 0.000008801 0.000061268 0.000057585 12 1 -0.000214304 0.000150552 -0.000057334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850919 RMS 0.000319632 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.356895885 A.U. after 10 cycles Convg = 0.3523D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32786 -10.20661 -10.20298 -10.18164 -10.16107 Alpha occ. eigenvalues -- -0.92325 -0.75408 -0.71304 -0.58719 -0.54472 Alpha occ. eigenvalues -- -0.52180 -0.46132 -0.40702 -0.38659 -0.36784 Alpha occ. eigenvalues -- -0.35776 -0.34227 -0.30302 -0.18475 Alpha virt. eigenvalues -- 0.04671 0.08995 0.13067 0.14466 0.15566 Alpha virt. eigenvalues -- 0.16467 0.17252 0.19824 0.20389 0.22619 Alpha virt. eigenvalues -- 0.27121 0.37114 0.38039 0.53813 0.54478 Alpha virt. eigenvalues -- 0.56710 0.59388 0.60387 0.62288 0.63578 Alpha virt. eigenvalues -- 0.65638 0.66777 0.69872 0.75491 0.78600 Alpha virt. eigenvalues -- 0.84186 0.85234 0.86936 0.87683 0.89285 Alpha virt. eigenvalues -- 0.92774 0.93962 0.96116 0.98373 1.07690 Alpha virt. eigenvalues -- 1.11410 1.15222 1.23402 1.40686 1.45893 Alpha virt. eigenvalues -- 1.47809 1.53038 1.64790 1.74255 1.78668 Alpha virt. eigenvalues -- 1.82903 1.90951 1.94468 1.97744 2.05252 Alpha virt. eigenvalues -- 2.06634 2.13382 2.15132 2.19395 2.26673 Alpha virt. eigenvalues -- 2.39357 2.40921 2.45410 2.48202 2.56509 Alpha virt. eigenvalues -- 2.61598 2.65740 2.70050 2.90350 2.97118 Alpha virt. eigenvalues -- 3.90930 4.14773 4.18605 4.38415 4.52229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.866063 0.307965 -0.070334 -0.057883 0.333877 0.313371 2 C 0.307965 4.917615 0.370783 -0.054451 -0.066578 -0.036977 3 C -0.070334 0.370783 5.034886 0.378317 -0.048354 0.005778 4 C -0.057883 -0.054451 0.378317 4.962687 0.685910 0.005160 5 C 0.333877 -0.066578 -0.048354 0.685910 4.745202 -0.040473 6 H 0.313371 -0.036977 0.005778 0.005160 -0.040473 0.452209 7 H -0.039634 0.379463 -0.030230 0.004458 0.004240 0.001863 8 H -0.052313 0.369604 -0.035178 0.002443 0.006108 -0.007535 9 H 0.003350 -0.032257 0.364822 -0.042514 -0.002855 -0.000364 10 H 0.004519 -0.030907 0.370684 -0.030134 0.001451 -0.000079 11 H 0.005320 0.004964 -0.046352 0.368687 -0.041905 -0.000139 12 H -0.049810 0.006140 0.006989 -0.048212 0.367910 -0.002512 7 8 9 10 11 12 1 N -0.039634 -0.052313 0.003350 0.004519 0.005320 -0.049810 2 C 0.379463 0.369604 -0.032257 -0.030907 0.004964 0.006140 3 C -0.030230 -0.035178 0.364822 0.370684 -0.046352 0.006989 4 C 0.004458 0.002443 -0.042514 -0.030134 0.368687 -0.048212 5 C 0.004240 0.006108 -0.002855 0.001451 -0.041905 0.367910 6 H 0.001863 -0.007535 -0.000364 -0.000079 -0.000139 -0.002512 7 H 0.577637 -0.045686 -0.007370 0.002586 -0.000093 -0.000181 8 H -0.045686 0.630210 0.006337 -0.009398 -0.000231 -0.000160 9 H -0.007370 0.006337 0.610757 -0.044924 0.000161 -0.000210 10 H 0.002586 -0.009398 -0.044924 0.598521 -0.000409 -0.000151 11 H -0.000093 -0.000231 0.000161 -0.000409 0.603216 -0.003195 12 H -0.000181 -0.000160 -0.000210 -0.000151 -0.003195 0.594448 Mulliken atomic charges: 1 1 N -0.564492 2 C -0.135365 3 C -0.301812 4 C -0.174467 5 C 0.055466 6 H 0.309697 7 H 0.152947 8 H 0.135799 9 H 0.145066 10 H 0.138241 11 H 0.109976 12 H 0.128944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254795 2 C 0.153381 3 C -0.018505 4 C -0.064491 5 C 0.184410 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.562060 2 C 0.308679 3 C 0.129905 4 C -0.212904 5 C 0.340903 6 H 0.161135 7 H -0.037567 8 H -0.073760 9 H -0.061130 10 H -0.039210 11 H 0.022577 12 H 0.023431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.400925 2 C 0.197352 3 C 0.029566 4 C -0.190327 5 C 0.364334 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2461 Y= -0.8300 Z= 0.9176 Tot= 1.2615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8476 YY= -29.1015 ZZ= -32.7254 XY= 0.2245 XZ= -1.5646 YZ= -1.3075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0439 YY= 0.7900 ZZ= -2.8339 XY= 0.2245 XZ= -1.5646 YZ= -1.3075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5223 YYY= -3.5353 ZZZ= 0.3444 XYY= -2.2493 XXY= -1.6237 XXZ= 2.3572 XZZ= 1.5376 YZZ= -2.2146 YYZ= 1.3642 XYZ= 2.0315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.7438 YYYY= -198.1970 ZZZZ= -50.2067 XXXY= 3.2162 XXXZ= -2.3605 YYYX= 4.8832 YYYZ= -0.0517 ZZZX= -1.7012 ZZZY= -2.2007 XXYY= -64.8569 XXZZ= -43.8681 YYZZ= -45.6817 XXYZ= -2.2516 YYXZ= -3.0455 ZZXY= 0.2979 N-N= 1.739065241012D+02 E-N=-8.377743796026D+02 KE= 2.092853024758D+02 Exact polarizability: 53.273 3.131 51.181 -0.659 0.248 30.869 Approx polarizability: 79.568 12.024 73.243 0.854 2.665 44.703 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000403518 0.001794335 0.000584045 2 6 0.000444527 -0.000481416 0.000051748 3 6 0.000079810 0.000070750 -0.000142703 4 6 0.000438122 0.000236648 0.000136865 5 6 -0.000075059 -0.001740559 -0.000257046 6 1 -0.000039741 -0.000251708 -0.000290580 7 1 -0.000115606 0.000271090 0.000220295 8 1 -0.000116592 -0.000001254 -0.000272302 9 1 0.000061330 -0.000072487 -0.000013191 10 1 0.000039137 -0.000087130 0.000008996 11 1 -0.000124718 0.000275519 -0.000042783 12 1 -0.000187691 -0.000013788 0.000016655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794335 RMS 0.000473614 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.356026558 A.U. after 10 cycles Convg = 0.3520D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32946 -10.21106 -10.19943 -10.18103 -10.15744 Alpha occ. eigenvalues -- -0.92430 -0.75336 -0.71324 -0.58820 -0.54235 Alpha occ. eigenvalues -- -0.52145 -0.46355 -0.40435 -0.38787 -0.36764 Alpha occ. eigenvalues -- -0.35820 -0.34156 -0.30313 -0.18372 Alpha virt. eigenvalues -- 0.04971 0.08540 0.12653 0.14806 0.15507 Alpha virt. eigenvalues -- 0.16683 0.17446 0.19888 0.20509 0.22294 Alpha virt. eigenvalues -- 0.27104 0.37183 0.38296 0.54035 0.54629 Alpha virt. eigenvalues -- 0.56695 0.59214 0.60528 0.62339 0.63669 Alpha virt. eigenvalues -- 0.65795 0.66847 0.69975 0.75546 0.78508 Alpha virt. eigenvalues -- 0.83943 0.85571 0.86844 0.87807 0.89050 Alpha virt. eigenvalues -- 0.92927 0.94006 0.95856 0.98142 1.08165 Alpha virt. eigenvalues -- 1.11246 1.15270 1.23632 1.40745 1.46012 Alpha virt. eigenvalues -- 1.47821 1.53030 1.64812 1.74259 1.78608 Alpha virt. eigenvalues -- 1.82907 1.90942 1.94557 1.97686 2.05183 Alpha virt. eigenvalues -- 2.06645 2.13362 2.15183 2.19406 2.26673 Alpha virt. eigenvalues -- 2.39399 2.40880 2.45579 2.48056 2.56569 Alpha virt. eigenvalues -- 2.61512 2.65723 2.70155 2.90484 2.97317 Alpha virt. eigenvalues -- 3.90724 4.15121 4.18566 4.38462 4.52222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.877538 0.310401 -0.071708 -0.056578 0.327981 0.311167 2 C 0.310401 4.924653 0.370428 -0.055332 -0.066851 -0.038005 3 C -0.071708 0.370428 5.033581 0.380267 -0.048401 0.005914 4 C -0.056578 -0.055332 0.380267 4.943508 0.689518 0.005081 5 C 0.327981 -0.066851 -0.048401 0.689518 4.749278 -0.041444 6 H 0.311167 -0.038005 0.005914 0.005081 -0.041444 0.465745 7 H -0.040667 0.375448 -0.030106 0.004551 0.004220 0.002028 8 H -0.053137 0.366269 -0.034628 0.002526 0.006657 -0.008063 9 H 0.003201 -0.032477 0.364070 -0.041499 -0.002741 -0.000384 10 H 0.004600 -0.031713 0.370996 -0.029356 0.001239 -0.000072 11 H 0.005134 0.004840 -0.044866 0.372740 -0.039466 -0.000140 12 H -0.050434 0.006131 0.006927 -0.045007 0.368985 -0.002451 7 8 9 10 11 12 1 N -0.040667 -0.053137 0.003201 0.004600 0.005134 -0.050434 2 C 0.375448 0.366269 -0.032477 -0.031713 0.004840 0.006131 3 C -0.030106 -0.034628 0.364070 0.370996 -0.044866 0.006927 4 C 0.004551 0.002526 -0.041499 -0.029356 0.372740 -0.045007 5 C 0.004220 0.006657 -0.002741 0.001239 -0.039466 0.368985 6 H 0.002028 -0.008063 -0.000384 -0.000072 -0.000140 -0.002451 7 H 0.601131 -0.048828 -0.007492 0.002663 -0.000092 -0.000183 8 H -0.048828 0.645142 0.006477 -0.009652 -0.000220 -0.000152 9 H -0.007492 0.006477 0.608530 -0.044744 0.000165 -0.000203 10 H 0.002663 -0.009652 -0.044744 0.595588 -0.000396 -0.000150 11 H -0.000092 -0.000220 0.000165 -0.000396 0.573422 -0.003106 12 H -0.000183 -0.000152 -0.000203 -0.000150 -0.003106 0.582121 Mulliken atomic charges: 1 1 N -0.567498 2 C -0.133792 3 C -0.302473 4 C -0.170420 5 C 0.051025 6 H 0.300623 7 H 0.137328 8 H 0.127609 9 H 0.147097 10 H 0.140998 11 H 0.131983 12 H 0.137521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.266875 2 C 0.131144 3 C -0.014378 4 C -0.038437 5 C 0.188546 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.556458 2 C 0.315375 3 C 0.129922 4 C -0.203286 5 C 0.327283 6 H 0.147785 7 H -0.052448 8 H -0.083216 9 H -0.059034 10 H -0.036880 11 H 0.040278 12 H 0.030679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.408674 2 C 0.179712 3 C 0.034008 4 C -0.163007 5 C 0.357961 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2162 Y= -0.3398 Z= 0.9197 Tot= 1.0040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8521 YY= -29.0004 ZZ= -32.7619 XY= 0.2604 XZ= -1.5597 YZ= -1.2853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0194 YY= 0.8711 ZZ= -2.8905 XY= 0.2604 XZ= -1.5597 YZ= -1.2853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4799 YYY= -1.0587 ZZZ= 0.2913 XYY= -2.2732 XXY= -0.9222 XXZ= 2.3460 XZZ= 1.5574 YZZ= -1.8517 YYZ= 1.4295 XYZ= 1.9997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3556 YYYY= -196.7211 ZZZZ= -50.3610 XXXY= 3.0078 XXXZ= -2.2956 YYYX= 5.3061 YYYZ= 0.0281 ZZZX= -1.7432 ZZZY= -2.0926 XXYY= -64.9688 XXZZ= -43.8921 YYZZ= -45.8169 XXYZ= -2.2321 YYXZ= -2.9769 ZZXY= 0.4014 N-N= 1.739065241012D+02 E-N=-8.377815003252D+02 KE= 2.092875337752D+02 Exact polarizability: 53.320 3.093 50.885 -0.703 0.180 30.966 Approx polarizability: 79.716 11.862 72.524 0.761 2.451 44.812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000262868 -0.001484842 -0.000929172 2 6 -0.000521844 0.000370816 0.000163849 3 6 0.000118751 -0.000091081 -0.000014145 4 6 -0.000487530 -0.000242951 -0.000194701 5 6 0.000363050 0.001349653 0.000422610 6 1 0.000044595 0.000220331 0.000439396 7 1 0.000140626 -0.000151684 -0.000137792 8 1 0.000110925 -0.000065596 0.000221013 9 1 -0.000034424 0.000039434 0.000087080 10 1 -0.000058746 0.000090484 -0.000061590 11 1 -0.000039895 -0.000130064 0.000077553 12 1 0.000101623 0.000095500 -0.000074100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484842 RMS 0.000425216 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.355742258 A.U. after 9 cycles Convg = 0.3206D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32878 -10.20928 -10.20133 -10.18116 -10.15935 Alpha occ. eigenvalues -- -0.92396 -0.75377 -0.71334 -0.58783 -0.54365 Alpha occ. eigenvalues -- -0.52191 -0.46251 -0.40585 -0.38744 -0.36790 Alpha occ. eigenvalues -- -0.35794 -0.34201 -0.30306 -0.18422 Alpha virt. eigenvalues -- 0.04810 0.08620 0.12963 0.14583 0.15479 Alpha virt. eigenvalues -- 0.16643 0.17229 0.19856 0.20388 0.22446 Alpha virt. eigenvalues -- 0.27088 0.37161 0.38133 0.53918 0.54490 Alpha virt. eigenvalues -- 0.56699 0.59271 0.60499 0.62336 0.63591 Alpha virt. eigenvalues -- 0.65703 0.66767 0.69916 0.75540 0.78592 Alpha virt. eigenvalues -- 0.84057 0.85380 0.86793 0.87758 0.89139 Alpha virt. eigenvalues -- 0.92839 0.94067 0.95915 0.98255 1.07920 Alpha virt. eigenvalues -- 1.11307 1.15252 1.23524 1.40711 1.45944 Alpha virt. eigenvalues -- 1.47803 1.53023 1.64797 1.74191 1.78648 Alpha virt. eigenvalues -- 1.82896 1.90932 1.94512 1.97699 2.05203 Alpha virt. eigenvalues -- 2.06629 2.13361 2.15147 2.19391 2.26661 Alpha virt. eigenvalues -- 2.39384 2.40889 2.45486 2.48118 2.56534 Alpha virt. eigenvalues -- 2.61549 2.65724 2.70092 2.90407 2.97207 Alpha virt. eigenvalues -- 3.90828 4.14937 4.18575 4.38418 4.52218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.865506 0.310184 -0.070373 -0.057597 0.331683 0.311861 2 C 0.310184 4.921994 0.370458 -0.055188 -0.066678 -0.037624 3 C -0.070373 0.370458 5.033030 0.379758 -0.049092 0.005874 4 C -0.057597 -0.055188 0.379758 4.955401 0.687413 0.005140 5 C 0.331683 -0.066678 -0.049092 0.687413 4.747913 -0.041292 6 H 0.311861 -0.037624 0.005874 0.005140 -0.041292 0.462464 7 H -0.039658 0.378783 -0.029631 0.004415 0.004254 0.001965 8 H -0.053560 0.364800 -0.035619 0.002765 0.006406 -0.008016 9 H 0.003146 -0.031726 0.366555 -0.041043 -0.002759 -0.000370 10 H 0.004626 -0.031826 0.369454 -0.030541 0.001411 -0.000079 11 H 0.005204 0.004911 -0.045336 0.370522 -0.040583 -0.000140 12 H -0.049948 0.006147 0.006934 -0.046720 0.368357 -0.002481 7 8 9 10 11 12 1 N -0.039658 -0.053560 0.003146 0.004626 0.005204 -0.049948 2 C 0.378783 0.364800 -0.031726 -0.031826 0.004911 0.006147 3 C -0.029631 -0.035619 0.366555 0.369454 -0.045336 0.006934 4 C 0.004415 0.002765 -0.041043 -0.030541 0.370522 -0.046720 5 C 0.004254 0.006406 -0.002759 0.001411 -0.040583 0.368357 6 H 0.001965 -0.008016 -0.000370 -0.000079 -0.000140 -0.002481 7 H 0.582170 -0.047785 -0.007277 0.002629 -0.000091 -0.000180 8 H -0.047785 0.651899 0.006418 -0.009759 -0.000231 -0.000162 9 H -0.007277 0.006418 0.596814 -0.044427 0.000137 -0.000203 10 H 0.002629 -0.009759 -0.044427 0.605259 -0.000400 -0.000152 11 H -0.000091 -0.000231 0.000137 -0.000400 0.588180 -0.003134 12 H -0.000180 -0.000162 -0.000203 -0.000152 -0.003134 0.588310 Mulliken atomic charges: 1 1 N -0.561074 2 C -0.134235 3 C -0.302012 4 C -0.174324 5 C 0.052968 6 H 0.302697 7 H 0.150405 8 H 0.122844 9 H 0.154734 10 H 0.133805 11 H 0.120960 12 H 0.133231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.258377 2 C 0.139015 3 C -0.013473 4 C -0.053364 5 C 0.186199 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.555062 2 C 0.313707 3 C 0.128205 4 C -0.209319 5 C 0.334269 6 H 0.151954 7 H -0.041287 8 H -0.086046 9 H -0.052594 10 H -0.042096 11 H 0.031270 12 H 0.026999 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.403108 2 C 0.186374 3 C 0.033515 4 C -0.178049 5 C 0.361268 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= -0.5854 Z= 0.7702 Tot= 0.9939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8506 YY= -29.0621 ZZ= -32.7535 XY= 0.2368 XZ= -1.6392 YZ= -1.2595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0381 YY= 0.8266 ZZ= -2.8648 XY= 0.2368 XZ= -1.6392 YZ= -1.2595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5013 YYY= -2.3324 ZZZ= 0.0019 XYY= -2.2345 XXY= -1.2717 XXZ= 2.0729 XZZ= 1.5708 YZZ= -1.9817 YYZ= 1.1596 XYZ= 2.0281 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6888 YYYY= -197.4517 ZZZZ= -50.3341 XXXY= 3.0526 XXXZ= -2.6538 YYYX= 5.0205 YYYZ= 0.1816 ZZZX= -1.9641 ZZZY= -2.0167 XXYY= -64.9233 XXZZ= -43.8165 YYZZ= -45.8372 XXYZ= -2.2392 YYXZ= -3.1071 ZZXY= 0.3930 N-N= 1.739065241012D+02 E-N=-8.377723532881D+02 KE= 2.092866562348D+02 Exact polarizability: 53.322 3.134 51.062 -0.605 0.165 30.936 Approx polarizability: 79.680 11.983 72.949 0.902 2.509 44.799 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000234433 0.000430834 0.000585287 2 6 -0.000149525 -0.000096415 -0.000613699 3 6 0.000070838 -0.000011285 -0.000565705 4 6 0.000041419 -0.000005192 0.000579982 5 6 0.000062463 -0.000377772 0.000145167 6 1 -0.000090326 -0.000102449 -0.000352609 7 1 -0.000043146 0.000187697 0.000086504 8 1 0.000016834 -0.000138273 0.000364094 9 1 -0.000137807 -0.000035742 0.000297889 10 1 0.000145057 0.000011413 0.000030696 11 1 -0.000095434 0.000087580 -0.000272585 12 1 -0.000054806 0.000049603 -0.000285023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613699 RMS 0.000261981 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9065241012 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 173.9065241012 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) = -211.357108366 A.U. after 9 cycles Convg = 0.3179D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32850 -10.20837 -10.20108 -10.18151 -10.15916 Alpha occ. eigenvalues -- -0.92356 -0.75364 -0.71292 -0.58756 -0.54339 Alpha occ. eigenvalues -- -0.52131 -0.46230 -0.40551 -0.38703 -0.36749 Alpha occ. eigenvalues -- -0.35808 -0.34191 -0.30306 -0.18428 Alpha virt. eigenvalues -- 0.04832 0.08931 0.12763 0.14794 0.15556 Alpha virt. eigenvalues -- 0.16724 0.17215 0.19861 0.20464 0.22470 Alpha virt. eigenvalues -- 0.27135 0.37137 0.38200 0.53959 0.54610 Alpha virt. eigenvalues -- 0.56703 0.59337 0.60403 0.62291 0.63656 Alpha virt. eigenvalues -- 0.65742 0.66845 0.69922 0.75502 0.78511 Alpha virt. eigenvalues -- 0.84116 0.85424 0.86979 0.87724 0.89194 Alpha virt. eigenvalues -- 0.92849 0.93908 0.96043 0.98256 1.07934 Alpha virt. eigenvalues -- 1.11350 1.15242 1.23510 1.40721 1.45964 Alpha virt. eigenvalues -- 1.47824 1.53045 1.64805 1.74325 1.78629 Alpha virt. eigenvalues -- 1.82917 1.90961 1.94514 1.97731 2.05233 Alpha virt. eigenvalues -- 2.06652 2.13383 2.15169 2.19410 2.26685 Alpha virt. eigenvalues -- 2.39375 2.40911 2.45506 2.48136 2.56546 Alpha virt. eigenvalues -- 2.61562 2.65738 2.70115 2.90427 2.97228 Alpha virt. eigenvalues -- 3.90828 4.14957 4.18598 4.38460 4.52231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878025 0.308234 -0.071678 -0.056867 0.330236 0.312749 2 C 0.308234 4.919993 0.371006 -0.054630 -0.066744 -0.037349 3 C -0.071678 0.371006 5.035304 0.378914 -0.047655 0.005815 4 C -0.056867 -0.054630 0.378914 4.950532 0.688063 0.005102 5 C 0.330236 -0.066744 -0.047655 0.688063 4.746342 -0.040613 6 H 0.312749 -0.037349 0.005815 0.005102 -0.040613 0.455376 7 H -0.040647 0.376261 -0.030723 0.004596 0.004206 0.001924 8 H -0.051897 0.370901 -0.034201 0.002215 0.006349 -0.007577 9 H 0.003410 -0.033022 0.362160 -0.042986 -0.002837 -0.000377 10 H 0.004491 -0.030795 0.372165 -0.028960 0.001280 -0.000073 11 H 0.005247 0.004893 -0.045866 0.371170 -0.040745 -0.000139 12 H -0.050301 0.006124 0.006981 -0.046471 0.368578 -0.002483 7 8 9 10 11 12 1 N -0.040647 -0.051897 0.003410 0.004491 0.005247 -0.050301 2 C 0.376261 0.370901 -0.033022 -0.030795 0.004893 0.006124 3 C -0.030723 -0.034201 0.362160 0.372165 -0.045866 0.006981 4 C 0.004596 0.002215 -0.042986 -0.028960 0.371170 -0.046471 5 C 0.004206 0.006349 -0.002837 0.001280 -0.040745 0.368578 6 H 0.001924 -0.007577 -0.000377 -0.000073 -0.000139 -0.002483 7 H 0.596420 -0.046702 -0.007591 0.002618 -0.000094 -0.000184 8 H -0.046702 0.623692 0.006395 -0.009293 -0.000220 -0.000150 9 H -0.007591 0.006395 0.622745 -0.045230 0.000189 -0.000210 10 H 0.002618 -0.009293 -0.045230 0.588941 -0.000406 -0.000149 11 H -0.000094 -0.000220 0.000189 -0.000406 0.587975 -0.003166 12 H -0.000184 -0.000150 -0.000210 -0.000149 -0.003166 0.588174 Mulliken atomic charges: 1 1 N -0.571002 2 C -0.134872 3 C -0.302222 4 C -0.170676 5 C 0.053541 6 H 0.307643 7 H 0.139916 8 H 0.140488 9 H 0.137354 10 H 0.145410 11 H 0.121162 12 H 0.133257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.263359 2 C 0.145533 3 C -0.019457 4 C -0.049514 5 C 0.186798 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.563641 2 C 0.310405 3 C 0.131682 4 C -0.206916 5 C 0.333982 6 H 0.157040 7 H -0.048692 8 H -0.071019 9 H -0.067651 10 H -0.034021 11 H 0.031704 12 H 0.027127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.406601 2 C 0.190694 3 C 0.030009 4 C -0.175212 5 C 0.361109 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 351.2058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2346 Y= -0.5834 Z= 1.0672 Tot= 1.2387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8491 YY= -29.0365 ZZ= -32.7348 XY= 0.2480 XZ= -1.4852 YZ= -1.3327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0244 YY= 0.8370 ZZ= -2.8613 XY= 0.2480 XZ= -1.4852 YZ= -1.3327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5045 YYY= -2.2542 ZZZ= 0.6337 XYY= -2.2875 XXY= -1.2739 XXZ= 2.6311 XZZ= 1.5226 YZZ= -2.0835 YYZ= 1.6334 XYZ= 2.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.4117 YYYY= -197.4284 ZZZZ= -50.2395 XXXY= 3.1698 XXXZ= -2.0022 YYYX= 5.1701 YYYZ= -0.2015 ZZZX= -1.4798 ZZZY= -2.2739 XXYY= -64.8986 XXZZ= -43.9465 YYZZ= -45.6609 XXYZ= -2.2440 YYXZ= -2.9168 ZZXY= 0.3063 N-N= 1.739065241012D+02 E-N=-8.377836468263D+02 KE= 2.092861381838D+02 Exact polarizability: 53.271 3.090 50.994 -0.758 0.262 30.900 Approx polarizability: 79.605 11.901 72.795 0.713 2.604 44.719 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000380160 -0.000130809 -0.000934166 2 6 0.000071088 -0.000010210 0.000808378 3 6 0.000104686 -0.000017032 0.000424985 4 6 -0.000096653 0.000001979 -0.000638946 5 6 0.000235921 -0.000000496 0.000023129 6 1 0.000105880 0.000088420 0.000499462 7 1 0.000064609 -0.000049969 -0.000003006 8 1 -0.000020340 0.000075594 -0.000393558 9 1 0.000172270 0.000003172 -0.000246921 10 1 -0.000159574 -0.000008060 -0.000076600 11 1 -0.000071154 0.000020613 0.000309218 12 1 -0.000026575 0.000026797 0.000228025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934166 RMS 0.000292088 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.3403107335D-04 Isotropic polarizability= 45.08 Bohr**3. 1 2 3 1 0.532970D+02 2 0.311207D+01 0.510291D+02 3 -0.681137D+00 0.213889D+00 0.309170D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.6580504752D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 4.8705101174D-04 Max difference in off-diagonal hyperpolarizabilities= 6.7501011325D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.239131D+02 K= 2 block: 1 2 1 -0.125105D+02 2 0.101318D+02 0.783491D+02 K= 3 block: 1 2 3 1 0.135558D+02 2 0.117259D+02 0.182332D+02 3 0.405315D+02 -0.257918D+02 0.949123D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.7867 -0.0013 -0.0010 -0.0008 15.5205 23.5929 Low frequencies --- 192.8900 467.5512 594.8824 Diagonal vibrational polarizability: 6.0657383 6.9163201 8.3389806 Diagonal vibrational hyperpolarizability: 6.1354884 -30.5595491 3.2524882 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 -- 192.8834 467.5505 594.8819 Red. masses -- 1.7967 2.2871 1.7972 Frc consts -- 0.0394 0.2946 0.3747 IR Inten -- 1.9596 6.9981 110.3086 Raman Activ -- 0.8302 4.8734 3.6972 Depolar (P) -- 0.7315 0.7500 0.7447 Depolar (U) -- 0.8449 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.01 0.13 -0.01 -0.02 0.12 0.14 0.09 0.07 2 6 0.02 -0.04 -0.14 0.03 -0.01 -0.02 0.02 -0.11 0.02 3 6 0.03 0.02 0.12 -0.03 0.00 -0.03 -0.09 -0.05 0.02 4 6 -0.01 0.02 -0.11 0.00 -0.01 0.21 -0.04 0.07 -0.02 5 6 -0.01 0.01 -0.03 0.01 0.03 -0.22 -0.02 0.03 0.03 6 1 0.04 0.05 0.31 0.01 0.13 0.32 -0.17 -0.19 -0.71 7 1 -0.06 0.15 -0.42 -0.02 0.05 -0.13 -0.03 0.02 -0.18 8 1 0.15 -0.38 -0.26 0.15 -0.11 -0.06 0.11 -0.34 -0.05 9 1 0.33 0.09 0.26 -0.37 0.11 -0.17 -0.23 -0.12 -0.04 10 1 -0.17 0.02 0.36 0.20 -0.08 -0.29 0.00 0.00 -0.11 11 1 -0.01 0.02 -0.22 0.01 0.00 0.05 0.02 0.07 -0.30 12 1 0.00 0.03 -0.07 0.01 0.06 -0.63 -0.07 -0.07 -0.13 4 5 6 A A A Frequencies -- 706.3474 759.6976 840.5919 Red. masses -- 1.2958 1.8689 3.8812 Frc consts -- 0.3809 0.6355 1.6158 IR Inten -- 48.2486 76.2428 28.2944 Raman Activ -- 4.9949 2.7434 2.8013 Depolar (P) -- 0.5520 0.7435 0.7004 Depolar (U) -- 0.7113 0.8529 0.8238 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 -0.01 0.00 0.07 0.14 0.05 0.13 -0.07 2 6 -0.02 0.06 -0.03 -0.01 0.07 -0.03 0.21 0.06 0.02 3 6 0.06 0.01 0.00 0.12 0.00 -0.07 0.04 -0.17 0.04 4 6 0.02 -0.06 0.07 -0.02 -0.11 0.00 -0.08 -0.21 -0.03 5 6 -0.01 -0.03 0.07 -0.08 -0.03 -0.08 -0.27 0.16 0.04 6 1 -0.01 -0.14 -0.14 -0.22 -0.23 -0.56 0.39 0.11 0.40 7 1 -0.04 -0.03 0.07 -0.18 -0.08 0.06 0.10 0.09 -0.07 8 1 -0.04 0.19 0.01 0.10 0.25 0.02 0.12 -0.09 -0.02 9 1 0.06 0.15 0.01 0.37 0.11 0.04 -0.11 -0.19 -0.02 10 1 0.06 -0.11 0.03 -0.07 -0.07 0.17 0.09 0.16 -0.08 11 1 -0.07 -0.01 -0.86 -0.05 -0.13 0.43 0.32 -0.26 -0.03 12 1 0.02 0.08 -0.30 -0.06 0.01 -0.01 -0.26 0.21 -0.09 7 8 9 A A A Frequencies -- 868.5944 915.3310 936.8788 Red. masses -- 1.6135 1.3818 2.6455 Frc consts -- 0.7172 0.6821 1.3681 IR Inten -- 2.1138 11.9574 3.2015 Raman Activ -- 1.5179 2.3903 8.5229 Depolar (P) -- 0.5047 0.4104 0.1351 Depolar (U) -- 0.6708 0.5820 0.2381 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.02 0.02 0.02 -0.04 0.00 0.05 -0.03 0.05 2 6 0.00 -0.03 -0.08 -0.02 0.04 -0.03 -0.04 0.24 -0.03 3 6 -0.09 -0.09 -0.05 -0.08 -0.01 -0.01 -0.21 -0.05 0.06 4 6 -0.04 0.07 0.06 0.02 0.01 -0.07 0.10 -0.12 -0.01 5 6 -0.01 0.04 -0.03 0.02 0.00 0.13 0.06 -0.04 -0.07 6 1 0.21 0.10 0.25 0.08 -0.11 0.00 0.06 -0.17 -0.14 7 1 -0.04 -0.32 0.26 0.04 0.01 0.04 0.23 0.48 -0.16 8 1 0.01 0.39 0.06 0.06 0.14 0.00 0.03 0.07 -0.09 9 1 0.28 0.17 0.12 0.00 0.07 0.03 -0.22 -0.14 0.04 10 1 -0.34 -0.29 0.27 -0.13 -0.10 0.07 -0.17 -0.13 0.02 11 1 0.10 0.06 -0.14 0.13 -0.03 0.38 0.37 -0.16 -0.12 12 1 -0.10 -0.20 0.14 0.06 0.15 -0.83 0.09 -0.04 0.42 10 11 12 A A A Frequencies -- 961.6789 1038.9800 1084.5284 Red. masses -- 1.8799 2.3604 1.5776 Frc consts -- 1.0243 1.5013 1.0932 IR Inten -- 6.8422 2.4415 0.3942 Raman Activ -- 1.9174 7.8146 2.5038 Depolar (P) -- 0.5195 0.3767 0.6583 Depolar (U) -- 0.6838 0.5473 0.7939 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.04 0.01 0.15 0.12 0.00 0.01 -0.04 0.04 2 6 -0.10 0.12 -0.03 -0.16 -0.04 0.00 -0.02 -0.04 -0.11 3 6 0.11 -0.11 0.04 -0.02 0.12 0.00 0.03 0.03 0.15 4 6 -0.06 0.09 -0.03 0.02 -0.17 -0.02 0.01 0.01 -0.08 5 6 -0.01 -0.07 0.02 0.04 -0.07 0.01 -0.04 0.04 -0.01 6 1 0.22 0.01 0.17 0.22 0.27 0.27 0.07 -0.19 -0.07 7 1 -0.13 0.18 -0.11 -0.41 -0.13 -0.03 0.03 -0.29 0.22 8 1 -0.19 -0.07 -0.07 -0.30 -0.14 -0.01 -0.14 0.31 0.02 9 1 -0.09 -0.37 -0.05 -0.08 0.20 -0.03 -0.45 0.36 -0.04 10 1 0.30 -0.42 -0.14 -0.06 0.50 -0.02 0.38 -0.13 -0.24 11 1 -0.41 0.13 0.11 0.04 -0.18 -0.01 0.26 -0.03 0.06 12 1 -0.11 -0.30 -0.10 -0.01 -0.21 -0.11 -0.05 0.00 0.17 13 14 15 A A A Frequencies -- 1114.8401 1155.3778 1204.8040 Red. masses -- 2.2397 1.2867 1.1680 Frc consts -- 1.6401 1.0120 0.9989 IR Inten -- 15.1369 18.6901 6.4867 Raman Activ -- 8.1352 15.3818 7.1107 Depolar (P) -- 0.2439 0.6551 0.7457 Depolar (U) -- 0.3922 0.7916 0.8543 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.17 0.02 -0.08 0.06 0.00 0.00 0.00 -0.05 2 6 0.15 -0.02 -0.06 0.06 0.02 -0.01 0.00 0.02 0.09 3 6 -0.09 -0.04 0.07 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.03 -0.07 -0.05 0.01 0.05 0.00 -0.01 -0.01 -0.04 5 6 0.11 -0.11 0.00 0.00 -0.09 0.01 0.00 -0.01 0.01 6 1 -0.22 0.36 0.02 -0.23 0.21 -0.03 -0.11 0.19 0.03 7 1 0.16 -0.17 0.15 0.04 -0.01 0.02 -0.38 0.06 -0.17 8 1 0.00 0.27 0.03 -0.05 0.05 0.00 0.50 -0.06 0.02 9 1 -0.21 0.03 0.02 0.01 -0.08 0.00 -0.08 0.53 0.01 10 1 0.00 -0.12 -0.04 0.02 0.13 -0.02 0.06 -0.44 0.00 11 1 -0.66 -0.01 0.07 0.56 -0.02 0.00 0.05 -0.02 0.00 12 1 0.22 0.11 0.00 -0.25 -0.67 -0.17 -0.03 -0.10 0.06 16 17 18 A A A Frequencies -- 1248.2842 1320.4593 1339.1467 Red. masses -- 1.2107 1.3590 1.3770 Frc consts -- 1.1116 1.3961 1.4549 IR Inten -- 0.2114 16.2333 9.2892 Raman Activ -- 12.8426 2.8793 7.9908 Depolar (P) -- 0.7144 0.5716 0.6396 Depolar (U) -- 0.8334 0.7274 0.7802 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.02 -0.01 0.03 0.00 0.03 -0.02 -0.02 2 6 -0.03 -0.05 0.03 0.10 0.01 0.02 -0.04 -0.05 -0.04 3 6 0.01 0.07 -0.05 -0.04 0.11 -0.02 -0.02 0.14 0.04 4 6 0.02 -0.05 -0.02 -0.04 0.02 0.00 0.03 -0.05 0.01 5 6 -0.04 0.03 0.01 -0.02 -0.08 -0.01 -0.04 0.04 0.01 6 1 -0.09 0.17 0.03 0.14 -0.11 0.03 -0.14 0.21 0.02 7 1 0.67 0.24 0.05 -0.35 -0.19 0.01 -0.03 -0.08 0.00 8 1 -0.29 -0.17 0.01 -0.42 -0.23 -0.01 0.49 0.28 0.02 9 1 0.09 0.21 -0.01 0.08 -0.22 0.01 0.05 -0.70 0.02 10 1 0.04 -0.48 0.02 0.04 -0.50 0.00 0.09 -0.25 -0.02 11 1 -0.05 -0.05 0.00 0.34 -0.04 0.01 -0.03 -0.04 -0.03 12 1 -0.11 -0.13 -0.03 0.16 0.31 0.04 -0.09 -0.07 -0.02 19 20 21 A A A Frequencies -- 1386.6929 1463.4550 1523.6600 Red. masses -- 1.4881 1.5892 1.0996 Frc consts -- 1.6860 2.0053 1.5041 IR Inten -- 11.5409 18.4262 0.1906 Raman Activ -- 3.1258 1.1468 25.5273 Depolar (P) -- 0.3123 0.5346 0.6547 Depolar (U) -- 0.4760 0.6968 0.7913 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.02 -0.01 -0.06 0.13 -0.02 0.01 -0.01 0.00 2 6 0.06 -0.01 0.03 -0.07 -0.09 0.03 0.01 -0.02 0.01 3 6 -0.06 0.04 0.00 0.01 0.01 0.00 -0.08 -0.02 0.02 4 6 0.14 -0.03 -0.01 -0.04 0.03 0.00 0.02 0.00 0.00 5 6 -0.01 0.08 -0.01 0.02 -0.10 -0.03 -0.02 0.00 0.00 6 1 0.37 -0.48 0.00 0.53 -0.46 0.10 -0.05 0.05 -0.01 7 1 -0.21 -0.12 0.01 0.31 0.18 -0.09 -0.09 0.14 -0.23 8 1 -0.08 -0.12 0.01 0.42 0.20 0.08 -0.15 0.22 0.09 9 1 0.00 0.00 0.02 0.08 -0.02 0.02 0.57 0.10 0.27 10 1 -0.05 -0.11 0.00 0.06 -0.01 -0.05 0.38 0.09 -0.51 11 1 -0.42 0.04 0.05 0.22 0.00 0.02 -0.04 0.01 0.00 12 1 -0.26 -0.50 -0.05 0.12 0.10 0.02 -0.01 0.02 0.00 22 23 24 A A A Frequencies -- 1546.2521 1693.5296 2997.6787 Red. masses -- 1.0969 5.0173 1.0751 Frc consts -- 1.5451 8.4783 5.6921 IR Inten -- 0.8224 32.4737 53.6893 Raman Activ -- 10.6092 16.1323 126.6201 Depolar (P) -- 0.5746 0.1100 0.2558 Depolar (U) -- 0.7299 0.1982 0.4074 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 -0.01 0.05 0.04 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.07 3 6 -0.03 -0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 0.02 4 6 -0.01 0.00 0.00 0.37 0.15 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.35 -0.27 -0.02 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.09 0.30 0.10 0.00 0.01 0.00 7 1 0.15 -0.32 0.54 0.07 -0.03 0.07 0.05 -0.10 -0.11 8 1 0.32 -0.52 -0.21 0.10 -0.03 -0.02 0.07 -0.26 0.91 9 1 0.25 0.03 0.12 -0.14 0.15 -0.04 0.09 0.01 -0.22 10 1 0.17 0.04 -0.23 -0.14 0.17 0.10 -0.06 -0.01 -0.04 11 1 0.02 -0.01 0.00 -0.21 0.30 0.04 0.00 0.00 0.00 12 1 0.02 0.01 0.00 -0.09 0.51 0.05 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3009.3013 3074.4604 3101.1134 Red. masses -- 1.0698 1.0908 1.0938 Frc consts -- 5.7082 6.0746 6.1974 IR Inten -- 63.7056 43.4359 47.4517 Raman Activ -- 99.2872 108.1470 94.4316 Depolar (P) -- 0.3182 0.3465 0.4320 Depolar (U) -- 0.4828 0.5147 0.6034 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 0.01 -0.01 0.00 0.01 0.00 0.03 -0.06 -0.06 3 6 0.04 0.01 -0.06 -0.06 -0.01 -0.07 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.09 -0.08 0.04 -0.10 -0.08 -0.32 0.71 0.58 8 1 0.01 -0.05 0.20 0.01 -0.03 0.10 0.02 -0.06 0.16 9 1 -0.35 -0.05 0.87 -0.08 -0.01 0.15 -0.04 -0.01 0.10 10 1 -0.16 -0.02 -0.16 0.73 0.11 0.63 0.07 0.01 0.06 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3221.8373 3253.3981 3534.7708 Red. masses -- 1.0891 1.1021 1.0761 Frc consts -- 6.6606 6.8729 7.9219 IR Inten -- 8.2972 12.9307 1.5506 Raman Activ -- 90.1956 123.9247 158.2415 Depolar (P) -- 0.5829 0.1588 0.2979 Depolar (U) -- 0.7365 0.2741 0.4590 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 -0.05 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 5 6 0.07 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.67 0.57 -0.47 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 11 1 -0.05 -0.39 -0.02 0.12 0.91 0.04 0.00 0.00 0.00 12 1 -0.84 0.36 0.02 -0.36 0.15 0.01 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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: 69.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 232.18215 236.92184 438.77138 X 0.81879 -0.57390 -0.01465 Y 0.57373 0.81892 -0.01460 Z 0.02038 0.00355 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37304 0.36558 0.19740 Rotational constants (GHZ): 7.77295 7.61745 4.11317 Zero-point vibrational energy 278472.7 (Joules/Mol) 66.55658 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 277.52 672.70 855.90 1016.28 1093.03 (Kelvin) 1209.42 1249.71 1316.96 1347.96 1383.64 1494.86 1560.39 1604.00 1662.33 1733.44 1796.00 1899.84 1926.73 1995.14 2105.58 2192.20 2224.71 2436.61 4312.99 4329.71 4423.46 4461.81 4635.50 4680.91 5085.74 Zero-point correction= 0.106065 (Hartree/Particle) Thermal correction to Energy= 0.110527 Thermal correction to Enthalpy= 0.111471 Thermal correction to Gibbs Free Energy= 0.078980 Sum of electronic and zero-point Energies= -211.250305 Sum of electronic and thermal Energies= -211.245843 Sum of electronic and thermal Enthalpies= -211.244899 Sum of electronic and thermal Free Energies= -211.277390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.357 16.341 68.384 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.614 Rotational 0.889 2.981 24.693 Vibrational 67.579 10.379 5.076 Vibration 1 0.635 1.850 2.200 Vibration 2 0.825 1.322 0.744 Vibration 3 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.469673D-36 -36.328205 -83.648782 Total V=0 0.287112D+13 12.458052 28.685725 Vib (Bot) 0.374402D-48 -48.426662 -111.506510 Vib (Bot) 1 0.103653D+01 0.015581 0.035877 Vib (Bot) 2 0.361505D+00 -0.441886 -1.017479 Vib (Bot) 3 0.252328D+00 -0.598035 -1.377026 Vib (V=0) 0.228873D+01 0.359595 0.827997 Vib (V=0) 1 0.165082D+01 0.217700 0.501273 Vib (V=0) 2 0.111700D+01 0.048052 0.110644 Vib (V=0) 3 0.106006D+01 0.025331 0.058327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225567D+08 7.353275 16.931541 Rotational 0.556138D+05 4.745182 10.926186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137729 -0.000159234 -0.000111294 2 6 -0.000068221 0.000102892 -0.000018810 3 6 0.000009262 -0.000080239 0.000091119 4 6 -0.000006472 -0.000030805 -0.000028992 5 6 -0.000156057 0.000069102 0.000189844 6 1 -0.000007744 0.000070579 0.000012455 7 1 0.000069911 0.000048566 -0.000003227 8 1 -0.000027527 -0.000029558 0.000001803 9 1 -0.000015005 0.000036574 0.000018565 10 1 0.000000375 -0.000026577 -0.000011195 11 1 0.000033919 0.000023941 -0.000091896 12 1 0.000029830 -0.000025240 -0.000048371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189844 RMS 0.000071685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000138( 1) -0.000159( 13) -0.000111( 25) 2 C -0.000068( 2) 0.000103( 14) -0.000019( 26) 3 C 0.000009( 3) -0.000080( 15) 0.000091( 27) 4 C -0.000006( 4) -0.000031( 16) -0.000029( 28) 5 C -0.000156( 5) 0.000069( 17) 0.000190( 29) 6 H -0.000008( 6) 0.000071( 18) 0.000012( 30) 7 H 0.000070( 7) 0.000049( 19) -0.000003( 31) 8 H -0.000028( 8) -0.000030( 20) 0.000002( 32) 9 H -0.000015( 9) 0.000037( 21) 0.000019( 33) 10 H 0.000000( 10) -0.000027( 22) -0.000011( 34) 11 H 0.000034( 11) 0.000024( 23) -0.000092( 35) 12 H 0.000030( 12) -0.000025( 24) -0.000048( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000189844 RMS 0.000071685 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 --- 0.00259 0.01565 0.02239 0.03220 0.03915 Eigenvalues --- 0.04627 0.05306 0.05596 0.06256 0.07839 Eigenvalues --- 0.08542 0.09607 0.10601 0.14927 0.17081 Eigenvalues --- 0.18144 0.20383 0.21477 0.23059 0.36813 Eigenvalues --- 0.39781 0.54954 0.65090 0.73190 0.79854 Eigenvalues --- 0.81556 0.85597 0.97805 1.07871 1.46271 Angle between quadratic step and forces= 60.21 degrees. Linear search not attempted -- first point. TrRot= -0.000033 -0.000147 0.000024 0.000015 -0.000012 0.000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.78217 0.00014 0.00000 -0.00006 -0.00007 -1.78223 Y1 -0.38324 -0.00016 0.00000 -0.00110 -0.00130 -0.38454 Z1 -1.41393 -0.00011 0.00000 -0.00037 -0.00037 -1.41430 X2 -1.84119 -0.00007 0.00000 0.00006 0.00001 -1.84119 Y2 0.08923 0.00010 0.00000 0.00020 0.00000 0.08923 Z2 1.34389 -0.00002 0.00000 -0.00023 -0.00022 1.34366 X3 0.94926 0.00001 0.00000 0.00003 -0.00002 0.94924 Y3 -0.23633 -0.00008 0.00000 -0.00031 -0.00043 -0.23675 Z3 2.17387 0.00009 0.00000 0.00032 0.00036 2.17423 X4 2.35261 -0.00001 0.00000 -0.00003 -0.00006 2.35254 Y4 0.27306 -0.00003 0.00000 -0.00008 -0.00016 0.27290 Z4 -0.27204 -0.00003 0.00000 0.00008 0.00013 -0.27191 X5 0.70636 -0.00016 0.00000 -0.00031 -0.00032 0.70604 Y5 0.15857 0.00007 0.00000 0.00022 0.00009 0.15866 Z5 -2.19162 0.00019 0.00000 0.00044 0.00047 -2.19114 X6 -3.15010 -0.00001 0.00000 0.00088 0.00086 -3.14923 Y6 0.53589 0.00007 0.00000 0.00168 0.00144 0.53733 Z6 -2.39670 0.00001 0.00000 0.00059 0.00058 -2.39612 X7 -3.13418 0.00007 0.00000 0.00048 0.00045 -3.13373 Y7 -1.21934 0.00005 0.00000 0.00062 0.00038 -1.21896 Z7 2.28857 0.00000 0.00000 0.00046 0.00045 2.28902 X8 -2.47365 -0.00003 0.00000 -0.00024 -0.00036 -2.47401 Y8 2.03150 -0.00003 0.00000 0.00014 -0.00008 2.03142 Z8 1.74456 0.00000 0.00000 -0.00099 -0.00099 1.74356 X9 1.30393 -0.00002 0.00000 -0.00065 -0.00065 1.30328 Y9 -2.17216 0.00004 0.00000 -0.00026 -0.00037 -2.17253 Z9 2.84992 0.00002 0.00000 0.00046 0.00050 2.85042 X10 1.44758 0.00000 0.00000 0.00003 -0.00007 1.44750 Y10 1.04354 -0.00003 0.00000 -0.00059 -0.00070 1.04285 Z10 3.72523 -0.00001 0.00000 0.00046 0.00050 3.72573 X11 4.38450 0.00003 0.00000 -0.00020 -0.00024 4.38426 Y11 0.44180 0.00002 0.00000 0.00145 0.00144 0.44324 Z11 -0.43953 -0.00009 0.00000 -0.00190 -0.00182 -0.44136 X12 1.09490 0.00003 0.00000 0.00046 0.00047 1.09537 Y12 0.31427 -0.00003 0.00000 -0.00019 -0.00031 0.31397 Z12 -4.19914 -0.00005 0.00000 0.00038 0.00042 -4.19872 Item Value Threshold Converged? 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YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 22 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 04:35:56 2010.