Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------------------- Ethyl carbamate (Urethane Urethan) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.3054 0.00004 1.76829 H -1.25039 -0.00063 2.77326 C -0.14282 0.00023 1.05562 O -0.41528 0.00007 -0.27703 H -2.20186 -0.00051 1.30932 O 0.97423 0. 1.53664 C 0.74252 -0.00003 -1.13645 H 1.35113 -0.88321 -0.91627 H 1.3512 0.88312 -0.91636 C 0.24266 -0.00009 -2.56935 H -0.36562 -0.8877 -2.7719 H 1.09312 -0.00017 -3.25989 H -0.36553 0.88756 -2.772 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 -1.305395 0.000038 1.768293 2 1 0 -1.250392 -0.000628 2.773260 3 6 0 -0.142822 0.000233 1.055621 4 8 0 -0.415279 0.000067 -0.277034 5 1 0 -2.201861 -0.000509 1.309319 6 8 0 0.974228 0.000005 1.536639 7 6 0 0.742522 -0.000029 -1.136446 8 1 0 1.351131 -0.883206 -0.916271 9 1 0 1.351196 0.883123 -0.916360 10 6 0 0.242656 -0.000088 -2.569350 11 1 0 -0.365617 -0.887700 -2.771900 12 1 0 1.093120 -0.000168 -3.259890 13 1 0 -0.365533 0.887558 -2.772001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006471 0.000000 3 C 1.363627 2.043770 0.000000 4 O 2.230621 3.162547 1.360221 0.000000 5 H 1.007129 1.745972 2.074609 2.389224 0.000000 6 O 2.291363 2.545223 1.216215 2.284763 3.184214 7 C 3.554078 4.388337 2.364104 1.441906 3.827682 8 H 3.878677 4.599946 2.626922 2.075813 4.284408 9 H 3.878747 4.600279 2.626841 2.075804 4.284701 10 C 4.605607 5.547312 3.645410 2.384868 4.584729 11 H 4.720658 5.684938 3.935477 2.648576 4.562373 12 H 5.570952 6.472321 4.489008 3.342559 5.633344 13 H 4.720731 5.685223 3.935433 2.648580 4.562667 6 7 8 9 10 6 O 0.000000 7 C 2.683108 0.000000 8 H 2.634177 1.094935 0.000000 9 H 2.634237 1.094934 1.766329 0.000000 10 C 4.170653 1.517591 2.177449 2.177453 0.000000 11 H 4.598556 2.165790 2.527964 3.086470 1.094933 12 H 4.798003 2.152193 2.517712 2.517726 1.095506 13 H 4.598597 2.165788 3.086466 2.527961 1.094933 11 12 13 11 H 0.000000 12 H 1.775883 0.000000 13 H 1.775258 1.775884 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 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 -2.015503 -0.876735 -0.000051 2 1 0 -2.982696 -0.598308 0.000638 3 6 0 -1.060818 0.096946 -0.000216 4 8 0 0.177113 -0.466729 -0.000089 5 1 0 -1.768705 -1.853156 0.000450 6 8 0 -1.279755 1.293293 0.000067 7 6 0 1.273751 0.469474 0.000034 8 1 0 1.195316 1.111875 0.883240 9 1 0 1.195396 1.111996 -0.883089 10 6 0 2.558518 -0.338272 0.000043 11 1 0 2.619871 -0.976480 0.887626 12 1 0 3.421811 0.336160 0.000142 13 1 0 2.619966 -0.976344 -0.887632 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9394036 2.1186878 1.7502467 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.808749010841 -1.656788627953 -0.000097313419 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -3.808749010841 -1.656788627953 -0.000097313419 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -3.808749010841 -1.656788627953 -0.000097313419 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.808749010841 -1.656788627953 -0.000097313419 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.636478729541 -1.130638565759 0.001206554954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.636478729541 -1.130638565759 0.001206554954 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.004655804411 0.183201498830 -0.000407657057 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 8 SP 3 bf 19 - 22 -2.004655804411 0.183201498830 -0.000407657057 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 9 SP 1 bf 23 - 26 -2.004655804411 0.183201498830 -0.000407657057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.004655804411 0.183201498830 -0.000407657057 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 0.334694397124 -0.881990011113 -0.000168465817 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 12 SP 3 bf 34 - 37 0.334694397124 -0.881990011113 -0.000168465817 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 13 SP 1 bf 38 - 41 0.334694397124 -0.881990011113 -0.000168465817 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 0.334694397124 -0.881990011113 -0.000168465817 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.342368828958 -3.501958166210 0.000849648601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.342368828958 -3.501958166210 0.000849648601 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -2.418387286454 2.443969576489 0.000126112947 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -2.418387286454 2.443969576489 0.000126112947 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -2.418387286454 2.443969576489 0.000126112947 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -2.418387286454 2.443969576489 0.000126112947 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.407040044243 0.887177869627 0.000063876484 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 2.407040044243 0.887177869627 0.000063876484 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 2.407040044243 0.887177869627 0.000063876484 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.407040044243 0.887177869627 0.000063876484 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.258820502530 2.101139100200 1.669081383023 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 2.258820502530 2.101139100200 1.669081383023 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.258970762693 2.101367758283 -1.668796441365 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 2.258970762693 2.101367758283 -1.668796441365 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 4.834898884152 -0.639241801450 0.000080773285 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 C10 Shell 30 SP 3 bf 85 - 88 4.834898884152 -0.639241801450 0.000080773285 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 C10 Shell 31 SP 1 bf 89 - 92 4.834898884152 -0.639241801450 0.000080773285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 4.834898884152 -0.639241801450 0.000080773285 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.950838877158 -1.845280077532 1.677370493996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.950838877158 -1.845280077532 1.677370493996 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 6.466285887103 0.635250930319 0.000267480332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 6.466285887103 0.635250930319 0.000267480332 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.951018975645 -1.845022508669 -1.677381058922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.951018975645 -1.845022508669 -1.677381058922 0.1612777588D+00 0.1000000000D+01 There are 104 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -323.756110446 A.U. after 14 cycles Convg = 0.5826D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 216 with in-core refinement. Isotropic polarizability for W= 0.000000 43.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17772 -19.10953 -14.35497 -10.32689 -10.23751 Alpha occ. eigenvalues -- -10.18296 -1.09241 -0.99943 -0.90526 -0.76491 Alpha occ. eigenvalues -- -0.64760 -0.58149 -0.55163 -0.50941 -0.48547 Alpha occ. eigenvalues -- -0.44112 -0.42231 -0.40093 -0.39111 -0.36252 Alpha occ. eigenvalues -- -0.34759 -0.28827 -0.26659 -0.26529 Alpha virt. eigenvalues -- 0.06449 0.08008 0.10567 0.12781 0.14641 Alpha virt. eigenvalues -- 0.15398 0.16237 0.18053 0.19850 0.23383 Alpha virt. eigenvalues -- 0.25958 0.35096 0.37880 0.52547 0.53632 Alpha virt. eigenvalues -- 0.54170 0.55303 0.56762 0.60159 0.66420 Alpha virt. eigenvalues -- 0.66571 0.68035 0.68194 0.75064 0.75641 Alpha virt. eigenvalues -- 0.84565 0.85432 0.86750 0.88400 0.89308 Alpha virt. eigenvalues -- 0.90627 0.92434 0.94190 0.99460 1.00407 Alpha virt. eigenvalues -- 1.08862 1.11649 1.14595 1.17121 1.28369 Alpha virt. eigenvalues -- 1.34821 1.37531 1.39943 1.44760 1.49599 Alpha virt. eigenvalues -- 1.59772 1.65891 1.67756 1.75536 1.79652 Alpha virt. eigenvalues -- 1.82849 1.85567 1.87666 1.89913 1.97008 Alpha virt. eigenvalues -- 2.01665 2.07263 2.09218 2.14327 2.15193 Alpha virt. eigenvalues -- 2.24409 2.28837 2.31226 2.33944 2.35892 Alpha virt. eigenvalues -- 2.50586 2.58072 2.62134 2.68738 2.70595 Alpha virt. eigenvalues -- 2.76932 2.95712 3.12351 3.15093 3.81044 Alpha virt. eigenvalues -- 4.01126 4.17446 4.20957 4.33533 4.45563 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17772 -19.10953 -14.35497 -10.32689 -10.23751 1 1 N 1S -0.00002 0.00001 0.99260 -0.00019 -0.00004 2 2S 0.00003 0.00008 0.03489 -0.00014 -0.00018 3 2PX -0.00002 0.00009 0.00000 -0.00031 0.00003 4 2PY 0.00005 -0.00003 0.00000 -0.00022 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00073 -0.00076 0.00446 0.00171 0.00201 7 3PX 0.00032 -0.00100 -0.00004 0.00059 0.00028 8 3PY -0.00054 0.00053 -0.00007 -0.00033 0.00082 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 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-0.00328 102 2S -0.00386 -0.00466 -0.00019 0.00000 -0.01266 103 13 H 1S -0.00011 -0.00025 -0.00017 -0.00013 -0.00078 104 2S -0.00182 -0.00281 -0.00326 -0.00231 -0.00178 71 72 73 74 75 71 3PX 0.05183 72 3PY 0.00000 0.05217 73 3PZ 0.00000 0.00000 0.07939 74 4XX 0.00000 0.00000 0.00000 0.00243 75 4YY 0.00000 0.00000 0.00000 -0.00010 0.00085 76 4ZZ 0.00000 0.00000 0.00000 -0.00040 0.00003 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00013 0.01786 0.03738 -0.00122 -0.00006 81 2S 0.00042 0.01498 0.03352 -0.00272 0.00050 82 9 H 1S 0.00013 0.01787 0.03738 -0.00122 -0.00006 83 2S 0.00042 0.01499 0.03351 -0.00272 0.00050 84 10 C 1S -0.00074 -0.00060 0.00000 -0.00007 0.00000 85 2S 0.01097 0.00717 0.00000 0.00141 -0.00011 86 2PX 0.00765 0.01224 0.00000 -0.00065 -0.00019 87 2PY 0.01279 -0.00193 0.00000 0.00172 -0.00030 88 2PZ 0.00000 0.00000 -0.00138 0.00000 0.00000 89 3S 0.00789 0.01258 0.00000 0.00313 -0.00045 90 3PX -0.00009 0.00891 0.00000 -0.00054 0.00005 91 3PY 0.00893 -0.00551 0.00000 0.00167 -0.00068 92 3PZ 0.00000 0.00000 -0.00241 0.00000 0.00000 93 4XX 0.00048 0.00050 0.00000 0.00010 -0.00005 94 4YY -0.00009 -0.00037 0.00000 -0.00005 0.00000 95 4ZZ -0.00110 -0.00033 0.00000 -0.00003 0.00001 96 4XY 0.00013 -0.00003 0.00000 -0.00016 0.00000 97 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00031 0.00000 0.00000 99 11 H 1S -0.00217 -0.00071 -0.00102 -0.00001 0.00002 100 2S -0.00480 -0.00434 -0.00373 -0.00033 0.00027 101 12 H 1S -0.00071 -0.00012 0.00000 0.00013 0.00000 102 2S -0.00430 -0.00038 0.00000 0.00066 -0.00009 103 13 H 1S -0.00217 -0.00071 -0.00102 -0.00001 0.00002 104 2S -0.00480 -0.00434 -0.00373 -0.00033 0.00027 76 77 78 79 80 76 4ZZ 0.00144 77 4XY 0.00000 0.00237 78 4XZ 0.00000 0.00000 0.00084 79 4YZ 0.00000 0.00000 0.00000 0.00248 80 8 H 1S 0.00289 0.00006 0.00003 0.00437 0.21772 81 2S 0.00259 0.00001 -0.00001 0.00108 0.10889 82 9 H 1S 0.00289 0.00006 0.00003 0.00437 -0.00056 83 2S 0.00259 0.00001 -0.00001 0.00108 -0.00893 84 10 C 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 85 2S -0.00027 0.00136 0.00000 0.00000 -0.00014 86 2PX -0.00039 0.00238 0.00000 0.00000 -0.00020 87 2PY -0.00028 -0.00004 0.00000 0.00000 -0.00023 88 2PZ 0.00000 0.00000 0.00094 0.00051 -0.00011 89 3S -0.00150 0.00073 0.00000 0.00000 -0.00319 90 3PX -0.00078 0.00031 0.00000 0.00000 -0.00193 91 3PY -0.00076 0.00002 0.00000 0.00000 -0.00258 92 3PZ 0.00000 0.00000 0.00074 0.00017 -0.00017 93 4XX -0.00003 -0.00013 0.00000 0.00000 -0.00001 94 4YY 0.00001 0.00001 0.00000 0.00000 0.00002 95 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 96 4XY 0.00001 0.00009 0.00000 0.00000 0.00002 97 4XZ 0.00000 0.00000 -0.00002 -0.00006 0.00003 98 4YZ 0.00000 0.00000 -0.00006 -0.00004 0.00004 99 11 H 1S 0.00000 0.00003 0.00003 0.00004 -0.00001 100 2S 0.00021 0.00006 0.00009 0.00024 -0.00079 101 12 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00001 102 2S -0.00006 -0.00004 0.00000 0.00000 -0.00019 103 13 H 1S 0.00000 0.00003 0.00003 0.00004 0.00000 104 2S 0.00021 0.00006 0.00009 0.00024 0.00044 81 82 83 84 85 81 2S 0.15202 82 9 H 1S -0.00893 0.21773 83 2S -0.02849 0.10889 0.15201 84 10 C 1S 0.00014 0.00000 0.00014 2.05063 85 2S -0.00229 -0.00014 -0.00229 -0.01164 0.30047 86 2PX -0.00275 -0.00020 -0.00275 0.00000 0.00000 87 2PY -0.00296 -0.00023 -0.00296 0.00000 0.00000 88 2PZ -0.00156 -0.00011 -0.00156 0.00000 0.00000 89 3S -0.00905 -0.00319 -0.00905 -0.03318 0.22778 90 3PX -0.00439 -0.00193 -0.00439 0.00000 0.00000 91 3PY -0.00704 -0.00258 -0.00704 0.00000 0.00000 92 3PZ -0.00116 -0.00017 -0.00116 0.00000 0.00000 93 4XX -0.00019 -0.00001 -0.00019 -0.00135 -0.00240 94 4YY 0.00018 0.00002 0.00018 -0.00143 -0.00081 95 4ZZ 0.00016 0.00000 0.00016 -0.00150 0.00044 96 4XY 0.00001 0.00002 0.00001 0.00000 0.00000 97 4XZ 0.00011 0.00003 0.00011 0.00000 0.00000 98 4YZ 0.00018 0.00004 0.00018 0.00000 0.00000 99 11 H 1S -0.00064 0.00000 0.00033 -0.00172 0.02795 100 2S -0.00449 0.00044 0.00435 -0.00070 0.01190 101 12 H 1S -0.00022 -0.00001 -0.00022 -0.00169 0.02721 102 2S 0.00027 -0.00019 0.00027 -0.00058 0.01007 103 13 H 1S 0.00033 -0.00001 -0.00064 -0.00172 0.02795 104 2S 0.00435 -0.00079 -0.00449 -0.00070 0.01190 86 87 88 89 90 86 2PX 0.39145 87 2PY 0.00000 0.39786 88 2PZ 0.00000 0.00000 0.40720 89 3S 0.00000 0.00000 0.00000 0.29214 90 3PX 0.09896 0.00000 0.00000 0.00000 0.08238 91 3PY 0.00000 0.10556 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.11210 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00104 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00054 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00073 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00021 0.03252 0.06437 0.03498 0.00022 100 2S 0.00017 0.01988 0.03916 0.01109 0.00020 101 12 H 1S 0.05995 0.03739 0.00000 0.03400 0.03769 102 2S 0.03877 0.02313 0.00000 0.00980 0.03650 103 13 H 1S 0.00021 0.03251 0.06438 0.03498 0.00023 104 2S 0.00017 0.01987 0.03917 0.01109 0.00020 91 92 93 94 95 91 3PY 0.08863 92 3PZ 0.00000 0.09892 93 4XX 0.00000 0.00000 0.00109 94 4YY 0.00000 0.00000 0.00003 0.00030 95 4ZZ 0.00000 0.00000 -0.00025 0.00007 0.00121 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.02125 0.04339 -0.00088 0.00009 0.00279 100 2S 0.02087 0.03956 -0.00210 0.00023 0.00268 101 12 H 1S 0.02377 0.00000 0.00213 0.00043 -0.00085 102 2S 0.02245 0.00000 0.00250 0.00056 -0.00233 103 13 H 1S 0.02124 0.04340 -0.00088 0.00009 0.00279 104 2S 0.02086 0.03956 -0.00210 0.00022 0.00268 96 97 98 99 100 96 4XY 0.00125 97 4XZ 0.00000 0.00021 98 4YZ 0.00000 0.00000 0.00159 99 11 H 1S 0.00001 0.00005 0.00362 0.21107 100 2S 0.00001 0.00001 0.00079 0.10438 0.13680 101 12 H 1S 0.00392 0.00000 0.00000 -0.00040 -0.00579 102 2S 0.00080 0.00000 0.00000 -0.00609 -0.01510 103 13 H 1S 0.00001 0.00005 0.00362 -0.00043 -0.00630 104 2S 0.00001 0.00001 0.00079 -0.00630 -0.01842 101 102 103 104 101 12 H 1S 0.21128 102 2S 0.10695 0.14003 103 13 H 1S -0.00040 -0.00609 0.21107 104 2S -0.00579 -0.01510 0.10438 0.13680 Gross orbital populations: 1 1 1 N 1S 1.99146 2 2S 0.75949 3 2PX 0.79740 4 2PY 0.79576 5 2PZ 1.00428 6 3S 0.83484 7 3PX 0.39611 8 3PY 0.39244 9 3PZ 0.78045 10 4XX 0.01799 11 4YY 0.01858 12 4ZZ -0.02539 13 4XY 0.00637 14 4XZ 0.00140 15 4YZ 0.00151 16 2 H 1S 0.50029 17 2S 0.15043 18 3 C 1S 1.99171 19 2S 0.72702 20 2PX 0.66059 21 2PY 0.74465 22 2PZ 0.54047 23 3S 0.14911 24 3PX 0.06022 25 3PY -0.01829 26 3PZ 0.27297 27 4XX 0.00539 28 4YY 0.01884 29 4ZZ -0.03289 30 4XY 0.05901 31 4XZ 0.01690 32 4YZ 0.02911 33 4 O 1S 1.99228 34 2S 0.89449 35 2PX 0.82837 36 2PY 1.00181 37 2PZ 1.09840 38 3S 0.99657 39 3PX 0.38368 40 3PY 0.58353 41 3PZ 0.69459 42 4XX 0.01450 43 4YY -0.00643 44 4ZZ -0.01482 45 4XY 0.01071 46 4XZ 0.00421 47 4YZ 0.00353 48 5 H 1S 0.50083 49 2S 0.15369 50 6 O 1S 1.99246 51 2S 0.89737 52 2PX 1.08328 53 2PY 0.90372 54 2PZ 0.89964 55 3S 1.04224 56 3PX 0.66918 57 3PY 0.43377 58 3PZ 0.59965 59 4XX -0.01323 60 4YY -0.00009 61 4ZZ -0.01152 62 4XY 0.00725 63 4XZ 0.00046 64 4YZ 0.00988 65 7 C 1S 1.99198 66 2S 0.69544 67 2PX 0.61219 68 2PY 0.66973 69 2PZ 0.76379 70 3S 0.53050 71 3PX 0.16857 72 3PY 0.21336 73 3PZ 0.32726 74 4XX -0.00083 75 4YY -0.00076 76 4ZZ 0.00663 77 4XY 0.01822 78 4XZ 0.00639 79 4YZ 0.01785 80 8 H 1S 0.53366 81 2S 0.30887 82 9 H 1S 0.53366 83 2S 0.30887 84 10 C 1S 1.99185 85 2S 0.67834 86 2PX 0.70157 87 2PY 0.71155 88 2PZ 0.72334 89 3S 0.63451 90 3PX 0.29312 91 3PY 0.33063 92 3PZ 0.36848 93 4XX -0.00048 94 4YY -0.00104 95 4ZZ 0.00573 96 4XY 0.00983 97 4XZ 0.00186 98 4YZ 0.01159 99 11 H 1S 0.52519 100 2S 0.31616 101 12 H 1S 0.52492 102 2S 0.32387 103 13 H 1S 0.52518 104 2S 0.31615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.020442 0.307733 0.332419 -0.107099 0.298717 -0.084602 2 H 0.307733 0.364973 -0.010913 0.003932 -0.019341 0.004499 3 C 0.332419 -0.010913 4.071486 0.285966 -0.011205 0.580884 4 O -0.107099 0.003932 0.285966 8.276050 0.007423 -0.079354 5 H 0.298717 -0.019341 -0.011205 0.007423 0.376052 0.003200 6 O -0.084602 0.004499 0.580884 -0.079354 0.003200 8.075036 7 C 0.004989 -0.000173 -0.021393 0.210861 -0.000320 0.001180 8 H 0.000113 0.000005 -0.003867 -0.036178 0.000021 0.006152 9 H 0.000113 0.000005 -0.003868 -0.036173 0.000021 0.006147 10 C -0.000088 0.000002 0.005405 -0.045326 -0.000077 0.000940 11 H -0.000020 0.000000 -0.000039 0.001226 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000032 0.002891 0.000000 0.000016 13 H -0.000020 0.000000 -0.000039 0.001226 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.004989 0.000113 0.000113 -0.000088 -0.000020 0.000003 2 H -0.000173 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021393 -0.003867 -0.003868 0.005405 -0.000039 -0.000032 4 O 0.210861 -0.036178 -0.036173 -0.045326 0.001226 0.002891 5 H -0.000320 0.000021 0.000021 -0.000077 0.000012 0.000000 6 O 0.001180 0.006152 0.006147 0.000940 -0.000008 0.000016 7 C 4.793632 0.375687 0.375691 0.368924 -0.029443 -0.029855 8 H 0.375687 0.587517 -0.046918 -0.039054 -0.005924 -0.000146 9 H 0.375691 -0.046918 0.587511 -0.039051 0.005118 -0.000147 10 C 0.368924 -0.039054 -0.039051 5.098365 0.372605 0.365623 11 H -0.029443 -0.005924 0.005118 0.372605 0.556636 -0.027382 12 H -0.029855 -0.000146 -0.000147 0.365623 -0.027382 0.565203 13 H -0.029443 0.005118 -0.005924 0.372605 -0.031440 -0.027381 13 1 N -0.000020 2 H 0.000000 3 C -0.000039 4 O 0.001226 5 H 0.000012 6 O -0.000008 7 C -0.029443 8 H 0.005118 9 H -0.005924 10 C 0.372605 11 H -0.031440 12 H -0.027381 13 H 0.556630 Mulliken atomic charges: 1 1 N -0.772700 2 H 0.349278 3 C 0.775196 4 O -0.485444 5 H 0.345483 6 O -0.514081 7 C -0.020334 8 H 0.157473 9 H 0.157475 10 C -0.460873 11 H 0.158658 12 H 0.151206 13 H 0.158663 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077939 2 H 0.000000 3 C 0.775196 4 O -0.485444 5 H 0.000000 6 O -0.514081 7 C 0.294614 8 H 0.000000 9 H 0.000000 10 C 0.007654 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.764009 2 H 0.239142 3 C 1.471374 4 O -0.902083 5 H 0.237687 6 O -0.773246 7 C 0.579408 8 H -0.051700 9 H -0.051689 10 C 0.055115 11 H -0.012023 12 H -0.015957 13 H -0.012020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287180 2 H 0.000000 3 C 1.471374 4 O -0.902083 5 H 0.000000 6 O -0.773246 7 C 0.476019 8 H 0.000000 9 H 0.000000 10 C 0.015116 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2897 Y= -2.4737 Z= 0.0016 Tot= 2.4906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3744 YY= -36.7910 ZZ= -35.9598 XY= 6.7153 XZ= -0.0048 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3340 YY= -3.0826 ZZ= -2.2514 XY= 6.7153 XZ= -0.0048 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3060 YYY= -12.1725 ZZZ= 0.0013 XYY= -2.4711 XXY= -9.3030 XXZ= 0.0147 XZZ= -0.4419 YZZ= 1.1751 YYZ= 0.0043 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2931 YYYY= -151.7979 ZZZZ= -44.8819 XXXY= 27.5964 XXXZ= -0.0445 YYYX= 20.9137 YYYZ= -0.0078 ZZZX= -0.0047 ZZZY= -0.0014 XXYY= -133.2216 XXZZ= -122.2664 YYZZ= -34.0824 XXYZ= -0.0144 YYXZ= -0.0089 ZZXY= -2.8508 N-N= 2.459350347103D+02 E-N=-1.248983945590D+03 KE= 3.208243725294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17772 29.02472 2 (A)--O -19.10953 29.02680 3 (A)--O -14.35497 21.95477 4 (A)--O -10.32689 15.88692 5 (A)--O -10.23751 15.88677 6 (A)--O -10.18296 15.88166 7 (A)--O -1.09241 2.42074 8 (A)--O -0.99943 2.74889 9 (A)--O -0.90526 2.04089 10 (A)--O -0.76491 1.52951 11 (A)--O -0.64760 1.64712 12 (A)--O -0.58149 1.68065 13 (A)--O -0.55163 1.50737 14 (A)--O -0.50941 1.66799 15 (A)--O -0.48547 1.19776 16 (A)--O -0.44112 2.22351 17 (A)--O -0.42231 1.32381 18 (A)--O -0.40093 1.75040 19 (A)--O -0.39111 1.32170 20 (A)--O -0.36252 1.22510 21 (A)--O -0.34759 1.91484 22 (A)--O -0.28827 2.17967 23 (A)--O -0.26659 1.93714 24 (A)--O -0.26529 2.43343 25 (A)--V 0.06449 2.26922 26 (A)--V 0.08008 1.28538 27 (A)--V 0.10567 0.96588 28 (A)--V 0.12781 1.34312 29 (A)--V 0.14641 1.22695 30 (A)--V 0.15398 0.93798 31 (A)--V 0.16237 1.26918 32 (A)--V 0.18053 1.51970 33 (A)--V 0.19850 1.04857 34 (A)--V 0.23383 1.72754 35 (A)--V 0.25958 2.42171 36 (A)--V 0.35096 2.25937 37 (A)--V 0.37880 2.20033 38 (A)--V 0.52547 2.21452 39 (A)--V 0.53632 1.81055 40 (A)--V 0.54170 1.71453 41 (A)--V 0.55303 1.89762 42 (A)--V 0.56762 1.84093 43 (A)--V 0.60159 2.30512 44 (A)--V 0.66420 2.63878 45 (A)--V 0.66571 2.57389 46 (A)--V 0.68035 2.35373 47 (A)--V 0.68194 2.95800 48 (A)--V 0.75064 2.55050 49 (A)--V 0.75641 2.48965 50 (A)--V 0.84565 2.41576 51 (A)--V 0.85432 2.51630 52 (A)--V 0.86750 2.93254 53 (A)--V 0.88400 2.61105 54 (A)--V 0.89308 3.35897 55 (A)--V 0.90627 2.50560 56 (A)--V 0.92434 2.56707 57 (A)--V 0.94190 2.75616 58 (A)--V 0.99460 3.50512 59 (A)--V 1.00407 2.36558 60 (A)--V 1.08862 2.94443 61 (A)--V 1.11649 3.28802 62 (A)--V 1.14595 2.72964 63 (A)--V 1.17121 2.71993 64 (A)--V 1.28369 2.83760 65 (A)--V 1.34821 2.51458 66 (A)--V 1.37531 2.54974 67 (A)--V 1.39943 2.59354 68 (A)--V 1.44760 2.61378 69 (A)--V 1.49599 2.66033 70 (A)--V 1.59772 2.98118 71 (A)--V 1.65891 2.84610 72 (A)--V 1.67756 2.85899 73 (A)--V 1.75536 3.21987 74 (A)--V 1.79652 2.85817 75 (A)--V 1.82849 2.84074 76 (A)--V 1.85567 3.58733 77 (A)--V 1.87666 3.13107 78 (A)--V 1.89913 3.10665 79 (A)--V 1.97008 3.41615 80 (A)--V 2.01665 3.57316 81 (A)--V 2.07263 3.36426 82 (A)--V 2.09218 3.60967 83 (A)--V 2.14327 3.44348 84 (A)--V 2.15193 3.79028 85 (A)--V 2.24409 3.81439 86 (A)--V 2.28837 3.77801 87 (A)--V 2.31226 3.65241 88 (A)--V 2.33944 3.64446 89 (A)--V 2.35892 3.86698 90 (A)--V 2.50586 3.78297 91 (A)--V 2.58072 4.33888 92 (A)--V 2.62134 4.40391 93 (A)--V 2.68738 4.51307 94 (A)--V 2.70595 3.96987 95 (A)--V 2.76932 4.77525 96 (A)--V 2.95712 4.88261 97 (A)--V 3.12351 5.10629 98 (A)--V 3.15093 5.01744 99 (A)--V 3.81044 10.08564 100 (A)--V 4.01126 10.59745 101 (A)--V 4.17446 10.34789 102 (A)--V 4.20957 10.65802 103 (A)--V 4.33533 10.65279 104 (A)--V 4.45563 10.54374 Total kinetic energy from orbitals= 3.208243725294D+02 Exact polarizability: 55.170 2.218 45.692 -0.002 0.000 30.790 Approx polarizability: 63.117 1.164 70.991 -0.001 0.003 42.544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071411 0.000028921 -0.000047097 2 1 0.000024720 0.000001056 -0.000051933 3 6 -0.000065444 -0.000093323 0.000024613 4 8 -0.000074994 0.000024953 0.000106082 5 1 -0.000050119 -0.000000571 -0.000025385 6 8 0.000084871 0.000035347 0.000027212 7 6 0.000012002 0.000003061 0.000009173 8 1 -0.000005867 0.000035718 -0.000012137 9 1 -0.000003684 -0.000035777 -0.000015003 10 6 -0.000025889 0.000000926 -0.000049355 11 1 0.000016843 0.000005770 0.000012017 12 1 -0.000000620 -0.000000185 0.000010029 13 1 0.000016769 -0.000005894 0.000011784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106082 RMS 0.000039951 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000071( 1) 0.000029( 14) -0.000047( 27) 2 H 0.000025( 2) 0.000001( 15) -0.000052( 28) 3 C -0.000065( 3) -0.000093( 16) 0.000025( 29) 4 O -0.000075( 4) 0.000025( 17) 0.000106( 30) 5 H -0.000050( 5) -0.000001( 18) -0.000025( 31) 6 O 0.000085( 6) 0.000035( 19) 0.000027( 32) 7 C 0.000012( 7) 0.000003( 20) 0.000009( 33) 8 H -0.000006( 8) 0.000036( 21) -0.000012( 34) 9 H -0.000004( 9) -0.000036( 22) -0.000015( 35) 10 C -0.000026( 10) 0.000001( 23) -0.000049( 36) 11 H 0.000017( 11) 0.000006( 24) 0.000012( 37) 12 H -0.000001( 12) 0.000000( 25) 0.000010( 38) 13 H 0.000017( 13) -0.000006( 26) 0.000012( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000106082 RMS 0.000039951 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.755993606 A.U. after 10 cycles Convg = 0.2721D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17784 -19.10665 -14.35023 -10.32420 -10.24125 Alpha occ. eigenvalues -- -10.19046 -1.09153 -0.99751 -0.90104 -0.76950 Alpha occ. eigenvalues -- -0.65023 -0.58186 -0.54879 -0.50687 -0.48802 Alpha occ. eigenvalues -- -0.44029 -0.42341 -0.40351 -0.39723 -0.36661 Alpha occ. eigenvalues -- -0.34971 -0.28840 -0.26261 -0.26235 Alpha virt. eigenvalues -- 0.06712 0.08595 0.09901 0.12926 0.14552 Alpha virt. eigenvalues -- 0.14768 0.15652 0.17618 0.19337 0.22869 Alpha virt. eigenvalues -- 0.26056 0.35361 0.38111 0.52407 0.53145 Alpha virt. eigenvalues -- 0.53639 0.55379 0.56364 0.60140 0.66301 Alpha virt. eigenvalues -- 0.66875 0.67927 0.68548 0.75249 0.75416 Alpha virt. eigenvalues -- 0.84862 0.85011 0.86994 0.87725 0.89878 Alpha virt. eigenvalues -- 0.89989 0.92131 0.93721 0.99619 0.99941 Alpha virt. eigenvalues -- 1.08980 1.11741 1.14828 1.17174 1.28307 Alpha virt. eigenvalues -- 1.35096 1.37424 1.40215 1.44366 1.49571 Alpha virt. eigenvalues -- 1.59655 1.66336 1.67822 1.75288 1.79753 Alpha virt. eigenvalues -- 1.83136 1.85640 1.87829 1.89383 1.96642 Alpha virt. eigenvalues -- 2.01694 2.07492 2.09228 2.13915 2.15079 Alpha virt. eigenvalues -- 2.24357 2.29064 2.30907 2.33541 2.35687 Alpha virt. eigenvalues -- 2.50726 2.58297 2.61824 2.68716 2.70828 Alpha virt. eigenvalues -- 2.77020 2.95976 3.12519 3.15284 3.81536 Alpha virt. eigenvalues -- 4.01158 4.16956 4.21139 4.33467 4.45365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.012194 0.308771 0.336990 -0.106995 0.299190 -0.084316 2 H 0.308771 0.357206 -0.010987 0.003815 -0.018960 0.004222 3 C 0.336990 -0.010987 4.071710 0.282211 -0.011841 0.580530 4 O -0.106995 0.003815 0.282211 8.278443 0.007303 -0.079086 5 H 0.299190 -0.018960 -0.011841 0.007303 0.376130 0.003199 6 O -0.084316 0.004222 0.580530 -0.079086 0.003199 8.072497 7 C 0.005121 -0.000172 -0.021302 0.213589 -0.000332 0.001585 8 H 0.000118 0.000005 -0.003678 -0.036283 0.000020 0.006285 9 H 0.000118 0.000005 -0.003679 -0.036278 0.000020 0.006280 10 C -0.000082 0.000002 0.005468 -0.045621 -0.000078 0.000969 11 H -0.000021 0.000000 -0.000037 0.001351 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000029 0.002942 0.000000 0.000017 13 H -0.000021 0.000000 -0.000037 0.001352 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.005121 0.000118 0.000118 -0.000082 -0.000021 0.000003 2 H -0.000172 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021302 -0.003678 -0.003679 0.005468 -0.000037 -0.000029 4 O 0.213589 -0.036283 -0.036278 -0.045621 0.001351 0.002942 5 H -0.000332 0.000020 0.000020 -0.000078 0.000012 0.000000 6 O 0.001585 0.006285 0.006280 0.000969 -0.000008 0.000017 7 C 4.788551 0.375515 0.375519 0.366905 -0.028973 -0.030217 8 H 0.375515 0.588469 -0.047039 -0.039459 -0.005976 -0.000085 9 H 0.375519 -0.047039 0.588463 -0.039456 0.005155 -0.000086 10 C 0.366905 -0.039459 -0.039456 5.104349 0.371956 0.363518 11 H -0.028973 -0.005976 0.005155 0.371956 0.559155 -0.028169 12 H -0.030217 -0.000085 -0.000086 0.363518 -0.028169 0.577537 13 H -0.028973 0.005155 -0.005976 0.371955 -0.031683 -0.028168 13 1 N -0.000021 2 H 0.000000 3 C -0.000037 4 O 0.001352 5 H 0.000012 6 O -0.000008 7 C -0.028973 8 H 0.005155 9 H -0.005976 10 C 0.371955 11 H -0.031683 12 H -0.028168 13 H 0.559150 Mulliken atomic charges: 1 1 N -0.771071 2 H 0.356092 3 C 0.774681 4 O -0.486744 5 H 0.345324 6 O -0.512166 7 C -0.016816 8 H 0.156954 9 H 0.156955 10 C -0.460426 11 H 0.157238 12 H 0.142737 13 H 0.157241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.069654 2 H 0.000000 3 C 0.774681 4 O -0.486744 5 H 0.000000 6 O -0.512166 7 C 0.297093 8 H 0.000000 9 H 0.000000 10 C -0.003210 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.763840 2 H 0.246758 3 C 1.472989 4 O -0.902620 5 H 0.238448 6 O -0.771511 7 C 0.576373 8 H -0.051738 9 H -0.051728 10 C 0.059314 11 H -0.014145 12 H -0.024157 13 H -0.014143 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.278635 2 H 0.000000 3 C 1.472989 4 O -0.902620 5 H 0.000000 6 O -0.771511 7 C 0.472907 8 H 0.000000 9 H 0.000000 10 C 0.006869 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.0238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0246 Y= -2.4845 Z= 0.0016 Tot= 2.4847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5263 YY= -36.7788 ZZ= -35.9719 XY= 6.7548 XZ= -0.0048 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2327 YY= -3.0198 ZZ= -2.2129 XY= 6.7548 XZ= -0.0048 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.2328 YYY= -12.1866 ZZZ= 0.0013 XYY= -2.7797 XXY= -9.4670 XXZ= 0.0148 XZZ= -0.5859 YZZ= 1.1758 YYZ= 0.0043 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.9924 YYYY= -151.7421 ZZZZ= -44.9259 XXXY= 28.0927 XXXZ= -0.0450 YYYX= 20.9992 YYYZ= -0.0078 ZZZX= -0.0047 ZZZY= -0.0014 XXYY= -133.2902 XXZZ= -122.4195 YYZZ= -34.0975 XXYZ= -0.0145 YYXZ= -0.0089 ZZXY= -2.7935 N-N= 2.459350347103D+02 E-N=-1.248968224829D+03 KE= 3.208228675121D+02 Exact polarizability: 55.178 2.310 45.772 -0.001 0.000 30.822 Approx polarizability: 63.116 1.366 71.165 -0.001 0.003 42.591 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001737037 0.000916890 -0.000028170 2 1 -0.000375000 0.000027597 -0.000001594 3 6 -0.004260867 0.000005974 0.000093351 4 8 0.003298924 -0.000247432 -0.000024631 5 1 -0.000310381 -0.000096730 0.000000230 6 8 0.001460990 -0.000120779 -0.000035504 7 6 -0.001827275 -0.000629476 -0.000003113 8 1 0.000103219 0.000102453 -0.000039868 9 1 0.000106448 0.000103948 0.000039922 10 6 0.000078553 -0.000091107 -0.000000927 11 1 -0.000098462 -0.000077207 0.000024351 12 1 0.000185066 0.000183212 0.000000220 13 1 -0.000098251 -0.000077344 -0.000024266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260867 RMS 0.001003342 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.756424311 A.U. after 10 cycles Convg = 0.2611D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17764 -19.11243 -14.35974 -10.32958 -10.23378 Alpha occ. eigenvalues -- -10.17549 -1.09336 -1.00132 -0.90953 -0.76047 Alpha occ. eigenvalues -- -0.64525 -0.58119 -0.55439 -0.51181 -0.48328 Alpha occ. eigenvalues -- -0.44235 -0.42131 -0.39867 -0.38447 -0.35814 Alpha occ. eigenvalues -- -0.34516 -0.28805 -0.27082 -0.26796 Alpha virt. eigenvalues -- 0.06184 0.07378 0.11204 0.12380 0.14894 Alpha virt. eigenvalues -- 0.16008 0.16834 0.18620 0.20383 0.23845 Alpha virt. eigenvalues -- 0.25908 0.34832 0.37646 0.52668 0.54117 Alpha virt. eigenvalues -- 0.54433 0.55479 0.57105 0.60222 0.65963 Alpha virt. eigenvalues -- 0.66809 0.67894 0.68096 0.74931 0.75868 Alpha virt. eigenvalues -- 0.84262 0.85843 0.86332 0.88716 0.89240 Alpha virt. eigenvalues -- 0.91276 0.92734 0.94676 0.99296 1.00895 Alpha virt. eigenvalues -- 1.08738 1.11561 1.14361 1.17072 1.28430 Alpha virt. eigenvalues -- 1.34542 1.37625 1.39669 1.45162 1.49640 Alpha virt. eigenvalues -- 1.59886 1.65446 1.67687 1.75768 1.79561 Alpha virt. eigenvalues -- 1.82558 1.85491 1.87507 1.90445 1.97366 Alpha virt. eigenvalues -- 2.01637 2.07031 2.09217 2.14733 2.15277 Alpha virt. eigenvalues -- 2.24458 2.28609 2.31526 2.34367 2.36133 Alpha virt. eigenvalues -- 2.50452 2.57809 2.62473 2.68767 2.70363 Alpha virt. eigenvalues -- 2.76842 2.95448 3.12186 3.14902 3.80549 Alpha virt. eigenvalues -- 4.01086 4.17914 4.20794 4.33588 4.45782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.028887 0.306520 0.327720 -0.107186 0.298235 -0.084894 2 H 0.306520 0.372973 -0.010821 0.004053 -0.019722 0.004787 3 C 0.327720 -0.010821 4.071624 0.289627 -0.010574 0.581146 4 O -0.107186 0.004053 0.289627 8.273730 0.007546 -0.079624 5 H 0.298235 -0.019722 -0.010574 0.007546 0.375979 0.003201 6 O -0.084894 0.004787 0.581146 -0.079624 0.003201 8.077630 7 C 0.004856 -0.000174 -0.021485 0.208029 -0.000308 0.000778 8 H 0.000109 0.000005 -0.004048 -0.036078 0.000022 0.006023 9 H 0.000109 0.000005 -0.004049 -0.036074 0.000022 0.006018 10 C -0.000093 0.000002 0.005344 -0.045044 -0.000075 0.000912 11 H -0.000020 0.000000 -0.000040 0.001104 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000036 0.002841 0.000000 0.000015 13 H -0.000020 0.000000 -0.000040 0.001105 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.004856 0.000109 0.000109 -0.000093 -0.000020 0.000003 2 H -0.000174 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021485 -0.004048 -0.004049 0.005344 -0.000040 -0.000036 4 O 0.208029 -0.036078 -0.036074 -0.045044 0.001104 0.002841 5 H -0.000308 0.000022 0.000022 -0.000075 0.000012 0.000000 6 O 0.000778 0.006023 0.006018 0.000912 -0.000008 0.000015 7 C 4.799276 0.375820 0.375824 0.370601 -0.029904 -0.029496 8 H 0.375820 0.586598 -0.046813 -0.038647 -0.005877 -0.000203 9 H 0.375824 -0.046813 0.586591 -0.038645 0.005084 -0.000204 10 C 0.370601 -0.038647 -0.038645 5.092994 0.373224 0.367521 11 H -0.029904 -0.005877 0.005084 0.373224 0.554146 -0.026605 12 H -0.029496 -0.000203 -0.000204 0.367521 -0.026605 0.553151 13 H -0.029904 0.005084 -0.005877 0.373224 -0.031208 -0.026604 13 1 N -0.000020 2 H 0.000000 3 C -0.000040 4 O 0.001105 5 H 0.000012 6 O -0.000008 7 C -0.029904 8 H 0.005084 9 H -0.005877 10 C 0.373224 11 H -0.031208 12 H -0.026604 13 H 0.554139 Mulliken atomic charges: 1 1 N -0.774227 2 H 0.342371 3 C 0.775632 4 O -0.484029 5 H 0.345648 6 O -0.515976 7 C -0.023915 8 H 0.158005 9 H 0.158007 10 C -0.461317 11 H 0.160090 12 H 0.159616 13 H 0.160095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.086208 2 H 0.000000 3 C 0.775632 4 O -0.484029 5 H 0.000000 6 O -0.515976 7 C 0.292097 8 H 0.000000 9 H 0.000000 10 C 0.018484 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.764054 2 H 0.231420 3 C 1.469524 4 O -0.901383 5 H 0.236944 6 O -0.774960 7 C 0.582457 8 H -0.051654 9 H -0.051643 10 C 0.050798 11 H -0.009838 12 H -0.007776 13 H -0.009835 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.295690 2 H 0.000000 3 C 1.469524 4 O -0.901383 5 H 0.000000 6 O -0.774960 7 C 0.479160 8 H 0.000000 9 H 0.000000 10 C 0.023349 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.8014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5547 Y= -2.4632 Z= 0.0016 Tot= 2.5249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2266 YY= -36.8032 ZZ= -35.9481 XY= 6.6753 XZ= -0.0047 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4327 YY= -3.1439 ZZ= -2.2888 XY= 6.6753 XZ= -0.0047 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3811 YYY= -12.1589 ZZZ= 0.0013 XYY= -2.1636 XXY= -9.1403 XXZ= 0.0146 XZZ= -0.2980 YZZ= 1.1742 YYZ= 0.0043 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -574.6822 YYYY= -151.8550 ZZZZ= -44.8389 XXXY= 27.0901 XXXZ= -0.0439 YYYX= 20.8274 YYYZ= -0.0078 ZZZX= -0.0047 ZZZY= -0.0014 XXYY= -133.1583 XXZZ= -122.1166 YYZZ= -34.0677 XXYZ= -0.0143 YYXZ= -0.0089 ZZXY= -2.9081 N-N= 2.459350347103D+02 E-N=-1.248999359438D+03 KE= 3.208259538411D+02 Exact polarizability: 55.184 2.125 45.614 -0.002 0.000 30.756 Approx polarizability: 63.154 0.964 70.825 -0.001 0.003 42.499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001604229 -0.000811633 -0.000029691 2 1 0.000453475 0.000004610 -0.000000497 3 6 0.004174114 -0.000122173 0.000093273 4 8 -0.003533387 0.000127956 -0.000025269 5 1 0.000336192 -0.000016886 0.000000912 6 8 -0.001482418 0.000316555 -0.000035174 7 6 0.001828733 0.000672799 -0.000003008 8 1 -0.000083468 -0.000118647 -0.000027306 9 1 -0.000080129 -0.000117175 0.000027370 10 6 -0.000004641 0.000002398 -0.000000930 11 1 0.000086102 0.000115565 -0.000031786 12 1 -0.000176656 -0.000168821 0.000000153 13 1 0.000086313 0.000115453 0.000031953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004174114 RMS 0.001009478 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.758031117 A.U. after 9 cycles Convg = 0.9392D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17761 -19.11048 -14.35343 -10.32717 -10.23862 Alpha occ. eigenvalues -- -10.18205 -1.09257 -1.00012 -0.90401 -0.76483 Alpha occ. eigenvalues -- -0.64697 -0.58134 -0.55051 -0.50860 -0.48587 Alpha occ. eigenvalues -- -0.44192 -0.42208 -0.40108 -0.39080 -0.36215 Alpha occ. eigenvalues -- -0.34775 -0.28875 -0.26647 -0.26595 Alpha virt. eigenvalues -- 0.06418 0.08297 0.10518 0.13081 0.14730 Alpha virt. eigenvalues -- 0.15443 0.16106 0.18028 0.19788 0.23422 Alpha virt. eigenvalues -- 0.25944 0.35111 0.37897 0.52522 0.53630 Alpha virt. eigenvalues -- 0.54169 0.55302 0.56815 0.60256 0.66533 Alpha virt. eigenvalues -- 0.66547 0.68102 0.68248 0.75162 0.75567 Alpha virt. eigenvalues -- 0.84321 0.85285 0.86956 0.88467 0.89515 Alpha virt. eigenvalues -- 0.90758 0.92341 0.94125 0.99365 1.00499 Alpha virt. eigenvalues -- 1.08817 1.11588 1.14659 1.17094 1.28390 Alpha virt. eigenvalues -- 1.34860 1.37513 1.39974 1.44814 1.49600 Alpha virt. eigenvalues -- 1.59797 1.66028 1.67654 1.75560 1.79638 Alpha virt. eigenvalues -- 1.82708 1.85523 1.87596 1.89933 1.97000 Alpha virt. eigenvalues -- 2.01598 2.07278 2.09192 2.14348 2.15231 Alpha virt. eigenvalues -- 2.24491 2.28951 2.31187 2.33951 2.35936 Alpha virt. eigenvalues -- 2.50588 2.58152 2.62128 2.68752 2.70529 Alpha virt. eigenvalues -- 2.76919 2.95534 3.12368 3.15065 3.81210 Alpha virt. eigenvalues -- 4.01080 4.17438 4.20921 4.33518 4.45529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.012175 0.308050 0.336932 -0.106394 0.299770 -0.084885 2 H 0.308050 0.365699 -0.011554 0.003933 -0.018991 0.004465 3 C 0.336932 -0.011554 4.068089 0.286875 -0.011116 0.579678 4 O -0.106394 0.003933 0.286875 8.269920 0.007114 -0.079333 5 H 0.299770 -0.018991 -0.011116 0.007114 0.368683 0.003147 6 O -0.084885 0.004465 0.579678 -0.079333 0.003147 8.084647 7 C 0.005009 -0.000176 -0.021191 0.211820 -0.000315 0.001062 8 H 0.000109 0.000005 -0.004083 -0.036320 0.000021 0.006291 9 H 0.000108 0.000005 -0.004084 -0.036315 0.000021 0.006286 10 C -0.000086 0.000002 0.005397 -0.045268 -0.000074 0.000941 11 H -0.000020 0.000000 -0.000044 0.001187 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000035 0.002938 0.000000 0.000016 13 H -0.000020 0.000000 -0.000044 0.001187 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.005009 0.000109 0.000108 -0.000086 -0.000020 0.000003 2 H -0.000176 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021191 -0.004083 -0.004084 0.005397 -0.000044 -0.000035 4 O 0.211820 -0.036320 -0.036315 -0.045268 0.001187 0.002938 5 H -0.000315 0.000021 0.000021 -0.000074 0.000012 0.000000 6 O 0.001062 0.006291 0.006286 0.000941 -0.000008 0.000016 7 C 4.793361 0.374205 0.374209 0.369638 -0.029344 -0.030455 8 H 0.374205 0.596032 -0.048301 -0.039103 -0.005935 -0.000136 9 H 0.374209 -0.048301 0.596027 -0.039100 0.005121 -0.000137 10 C 0.369638 -0.039103 -0.039100 5.096452 0.373924 0.364123 11 H -0.029344 -0.005935 0.005121 0.373924 0.548777 -0.027454 12 H -0.030455 -0.000136 -0.000137 0.364123 -0.027454 0.572891 13 H -0.029344 0.005121 -0.005935 0.373923 -0.030363 -0.027453 13 1 N -0.000020 2 H 0.000000 3 C -0.000044 4 O 0.001187 5 H 0.000012 6 O -0.000008 7 C -0.029344 8 H 0.005121 9 H -0.005935 10 C 0.373923 11 H -0.030363 12 H -0.027453 13 H 0.548773 Mulliken atomic charges: 1 1 N -0.770751 2 H 0.348561 3 C 0.775179 4 O -0.481344 5 H 0.351716 6 O -0.522298 7 C -0.018480 8 H 0.152095 9 H 0.152096 10 C -0.460769 11 H 0.164147 12 H 0.145698 13 H 0.164150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.070473 2 H 0.000000 3 C 0.775179 4 O -0.481344 5 H 0.000000 6 O -0.522298 7 C 0.285710 8 H 0.000000 9 H 0.000000 10 C 0.013226 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.764418 2 H 0.239148 3 C 1.474006 4 O -0.898826 5 H 0.244549 6 O -0.783238 7 C 0.583574 8 H -0.056709 9 H -0.056699 10 C 0.053159 11 H -0.007260 12 H -0.020027 13 H -0.007259 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.280721 2 H 0.000000 3 C 1.474006 4 O -0.898826 5 H 0.000000 6 O -0.783238 7 C 0.470166 8 H 0.000000 9 H 0.000000 10 C 0.018614 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.8662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2788 Y= -2.6930 Z= 0.0016 Tot= 2.7074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3255 YY= -36.7826 ZZ= -35.9570 XY= 6.6921 XZ= -0.0048 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3629 YY= -3.0943 ZZ= -2.2686 XY= 6.6921 XZ= -0.0048 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5061 YYY= -12.8621 ZZZ= 0.0013 XYY= -2.5048 XXY= -10.1548 XXZ= 0.0147 XZZ= -0.4142 YZZ= 1.0112 YYZ= 0.0043 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3933 YYYY= -151.6671 ZZZZ= -44.8764 XXXY= 26.8000 XXXZ= -0.0445 YYYX= 21.1338 YYYZ= -0.0079 ZZZX= -0.0047 ZZZY= -0.0015 XXYY= -132.7858 XXZZ= -122.0680 YYZZ= -34.0898 XXYZ= -0.0145 YYXZ= -0.0089 ZZXY= -3.0007 N-N= 2.459350347103D+02 E-N=-1.248990366678D+03 KE= 3.208235183780D+02 Exact polarizability: 55.263 2.297 45.641 -0.002 0.000 30.784 Approx polarizability: 63.251 1.315 70.854 -0.001 0.003 42.538 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001004822 0.001412213 -0.000028301 2 1 0.000033571 -0.000259491 -0.000001315 3 6 -0.000650305 -0.003362593 0.000093299 4 8 0.000028667 0.001091922 -0.000025001 5 1 -0.000013262 -0.000424846 0.000000043 6 8 -0.000138013 0.002262341 -0.000035051 7 6 -0.000262275 -0.000773759 -0.000003106 8 1 -0.000031835 0.000052072 0.000134957 9 1 -0.000028548 0.000053596 -0.000134917 10 6 -0.000021460 -0.000186499 -0.000000925 11 1 -0.000023485 0.000041616 -0.000185459 12 1 0.000125424 0.000051990 0.000000210 13 1 -0.000023300 0.000041436 0.000185564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362593 RMS 0.000753848 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.754352944 A.U. after 9 cycles Convg = 0.9568D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17784 -19.10861 -14.35654 -10.32661 -10.23640 Alpha occ. eigenvalues -- -10.18388 -1.09226 -0.99875 -0.90653 -0.76502 Alpha occ. eigenvalues -- -0.64825 -0.58170 -0.55275 -0.51022 -0.48510 Alpha occ. eigenvalues -- -0.44036 -0.42258 -0.40074 -0.39141 -0.36286 Alpha occ. eigenvalues -- -0.34743 -0.28783 -0.26720 -0.26411 Alpha virt. eigenvalues -- 0.06479 0.07695 0.10592 0.12488 0.14564 Alpha virt. eigenvalues -- 0.15323 0.16381 0.18087 0.19943 0.23344 Alpha virt. eigenvalues -- 0.25971 0.35079 0.37864 0.52563 0.53636 Alpha virt. eigenvalues -- 0.54170 0.55303 0.56710 0.60062 0.66276 Alpha virt. eigenvalues -- 0.66598 0.67964 0.68168 0.74967 0.75716 Alpha virt. eigenvalues -- 0.84795 0.85572 0.86539 0.88330 0.89113 Alpha virt. eigenvalues -- 0.90504 0.92507 0.94280 0.99551 1.00315 Alpha virt. eigenvalues -- 1.08905 1.11714 1.14528 1.17154 1.28350 Alpha virt. eigenvalues -- 1.34780 1.37548 1.39910 1.44708 1.49598 Alpha virt. eigenvalues -- 1.59745 1.65753 1.67858 1.75511 1.79664 Alpha virt. eigenvalues -- 1.82988 1.85610 1.87736 1.89893 1.97014 Alpha virt. eigenvalues -- 2.01732 2.07247 2.09243 2.14305 2.15153 Alpha virt. eigenvalues -- 2.24326 2.28723 2.31262 2.33939 2.35846 Alpha virt. eigenvalues -- 2.50583 2.57991 2.62140 2.68723 2.70661 Alpha virt. eigenvalues -- 2.76943 2.95889 3.12334 3.15119 3.80876 Alpha virt. eigenvalues -- 4.01169 4.17451 4.20995 4.33549 4.45597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.028849 0.307413 0.327832 -0.107813 0.297516 -0.084313 2 H 0.307413 0.364242 -0.010274 0.003932 -0.019693 0.004532 3 C 0.327832 -0.010274 4.075102 0.285040 -0.011287 0.581995 4 O -0.107813 0.003932 0.285040 8.282204 0.007742 -0.079369 5 H 0.297516 -0.019693 -0.011287 0.007742 0.383633 0.003254 6 O -0.084313 0.004532 0.581995 -0.079369 0.003254 8.065482 7 C 0.004968 -0.000170 -0.021585 0.209854 -0.000325 0.001292 8 H 0.000118 0.000005 -0.003657 -0.036032 0.000022 0.006015 9 H 0.000118 0.000005 -0.003657 -0.036028 0.000022 0.006010 10 C -0.000090 0.000002 0.005410 -0.045379 -0.000080 0.000940 11 H -0.000020 0.000000 -0.000033 0.001265 0.000013 -0.000008 12 H 0.000003 0.000000 -0.000030 0.002846 0.000000 0.000016 13 H -0.000020 0.000000 -0.000033 0.001265 0.000013 -0.000008 7 8 9 10 11 12 1 N 0.004968 0.000118 0.000118 -0.000090 -0.000020 0.000003 2 H -0.000170 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021585 -0.003657 -0.003657 0.005410 -0.000033 -0.000030 4 O 0.209854 -0.036032 -0.036028 -0.045379 0.001265 0.002846 5 H -0.000325 0.000022 0.000022 -0.000080 0.000013 0.000000 6 O 0.001292 0.006015 0.006010 0.000940 -0.000008 0.000016 7 C 4.794178 0.377085 0.377089 0.368116 -0.029539 -0.029260 8 H 0.377085 0.579130 -0.045559 -0.039001 -0.005912 -0.000156 9 H 0.377089 -0.045559 0.579122 -0.038998 0.005115 -0.000156 10 C 0.368116 -0.039001 -0.038998 5.100546 0.371209 0.367049 11 H -0.029539 -0.005912 0.005115 0.371209 0.564600 -0.027307 12 H -0.029260 -0.000156 -0.000156 0.367049 -0.027307 0.557598 13 H -0.029539 0.005115 -0.005912 0.371210 -0.032536 -0.027306 13 1 N -0.000020 2 H 0.000000 3 C -0.000033 4 O 0.001265 5 H 0.000013 6 O -0.000008 7 C -0.029539 8 H 0.005115 9 H -0.005912 10 C 0.371210 11 H -0.032536 12 H -0.027306 13 H 0.564592 Mulliken atomic charges: 1 1 N -0.774561 2 H 0.350005 3 C 0.775176 4 O -0.489526 5 H 0.339171 6 O -0.505839 7 C -0.022163 8 H 0.162827 9 H 0.162829 10 C -0.460933 11 H 0.153153 12 H 0.156703 13 H 0.153159 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.085386 2 H 0.000000 3 C 0.775176 4 O -0.489526 5 H 0.000000 6 O -0.505839 7 C 0.303493 8 H 0.000000 9 H 0.000000 10 C 0.002082 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.763469 2 H 0.239165 3 C 1.468630 4 O -0.905351 5 H 0.230707 6 O -0.763199 7 C 0.575359 8 H -0.046740 9 H -0.046729 10 C 0.056988 11 H -0.016757 12 H -0.011851 13 H -0.016754 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.293596 2 H 0.000000 3 C 1.468630 4 O -0.905351 5 H 0.000000 6 O -0.763199 7 C 0.481890 8 H 0.000000 9 H 0.000000 10 C 0.011627 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3001 Y= -2.2541 Z= 0.0016 Tot= 2.2740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4234 YY= -36.8010 ZZ= -35.9633 XY= 6.7379 XZ= -0.0048 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3058 YY= -3.0717 ZZ= -2.2341 XY= 6.7379 XZ= -0.0048 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1106 YYY= -11.4801 ZZZ= 0.0013 XYY= -2.4375 XXY= -8.4505 XXZ= 0.0147 XZZ= -0.4707 YZZ= 1.3391 YYZ= 0.0042 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2020 YYYY= -151.9419 ZZZZ= -44.8900 XXXY= 28.3916 XXXZ= -0.0445 YYYX= 20.6883 YYYZ= -0.0077 ZZZX= -0.0047 ZZZY= -0.0014 XXYY= -133.6648 XXZZ= -122.4677 YYZZ= -34.0772 XXYZ= -0.0143 YYXZ= -0.0089 ZZXY= -2.7007 N-N= 2.459350347103D+02 E-N=-1.248977221181D+03 KE= 3.208252110769D+02 Exact polarizability: 55.079 2.138 45.747 -0.002 0.000 30.794 Approx polarizability: 62.987 1.016 71.140 -0.001 0.003 42.552 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000884979 -0.001281712 -0.000029554 2 1 0.000075528 0.000284099 -0.000000794 3 6 0.000574762 0.003234597 0.000093336 4 8 -0.000260833 -0.001202134 -0.000024905 5 1 0.000043697 0.000284964 0.000001108 6 8 0.000115291 -0.002049435 -0.000035631 7 6 0.000248840 0.000791965 -0.000003013 8 1 0.000053617 -0.000055666 -0.000200390 9 1 0.000056896 -0.000054219 0.000200465 10 6 0.000102362 0.000118267 -0.000000933 11 1 0.000008471 -0.000016486 0.000178783 12 1 -0.000142359 -0.000037687 0.000000162 13 1 0.000008707 -0.000016552 -0.000178635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234597 RMS 0.000716454 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.756164227 A.U. after 8 cycles Convg = 0.7497D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17773 -19.10954 -14.35498 -10.32690 -10.23751 Alpha occ. eigenvalues -- -10.18297 -1.09241 -0.99943 -0.90527 -0.76492 Alpha occ. eigenvalues -- -0.64761 -0.58150 -0.55163 -0.50942 -0.48548 Alpha occ. eigenvalues -- -0.44112 -0.42231 -0.40093 -0.39111 -0.36252 Alpha occ. eigenvalues -- -0.34760 -0.28827 -0.26660 -0.26529 Alpha virt. eigenvalues -- 0.06448 0.08008 0.10557 0.12779 0.14632 Alpha virt. eigenvalues -- 0.15403 0.16238 0.18047 0.19868 0.23383 Alpha virt. eigenvalues -- 0.25958 0.35095 0.37880 0.52544 0.53627 Alpha virt. eigenvalues -- 0.54174 0.55300 0.56763 0.60160 0.66418 Alpha virt. eigenvalues -- 0.66569 0.68036 0.68195 0.75062 0.75643 Alpha virt. eigenvalues -- 0.84565 0.85429 0.86750 0.88396 0.89307 Alpha virt. eigenvalues -- 0.90626 0.92436 0.94194 0.99460 1.00408 Alpha virt. eigenvalues -- 1.08862 1.11650 1.14595 1.17121 1.28369 Alpha virt. eigenvalues -- 1.34821 1.37530 1.39943 1.44760 1.49599 Alpha virt. eigenvalues -- 1.59771 1.65891 1.67756 1.75536 1.79652 Alpha virt. eigenvalues -- 1.82849 1.85567 1.87666 1.89913 1.97007 Alpha virt. eigenvalues -- 2.01665 2.07263 2.09217 2.14327 2.15193 Alpha virt. eigenvalues -- 2.24408 2.28837 2.31226 2.33943 2.35891 Alpha virt. eigenvalues -- 2.50586 2.58072 2.62134 2.68737 2.70595 Alpha virt. eigenvalues -- 2.76931 2.95712 3.12351 3.15092 3.81043 Alpha virt. eigenvalues -- 4.01125 4.17446 4.20957 4.33533 4.45563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.020456 0.307733 0.332390 -0.107093 0.298716 -0.084598 2 H 0.307733 0.364975 -0.010913 0.003933 -0.019341 0.004498 3 C 0.332390 -0.010913 4.071589 0.285940 -0.011204 0.580843 4 O -0.107093 0.003933 0.285940 8.276059 0.007422 -0.079352 5 H 0.298716 -0.019341 -0.011204 0.007422 0.376054 0.003200 6 O -0.084598 0.004498 0.580843 -0.079352 0.003200 8.075063 7 C 0.004988 -0.000173 -0.021394 0.210864 -0.000320 0.001180 8 H 0.000122 0.000005 -0.003870 -0.036682 0.000021 0.006226 9 H 0.000105 0.000005 -0.003863 -0.035674 0.000021 0.006073 10 C -0.000088 0.000002 0.005404 -0.045325 -0.000077 0.000940 11 H -0.000021 0.000000 -0.000038 0.001242 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000032 0.002892 0.000000 0.000016 13 H -0.000019 0.000000 -0.000040 0.001210 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.004988 0.000122 0.000105 -0.000088 -0.000021 0.000003 2 H -0.000173 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021394 -0.003870 -0.003863 0.005404 -0.000038 -0.000032 4 O 0.210864 -0.036682 -0.035674 -0.045325 0.001242 0.002892 5 H -0.000320 0.000021 0.000021 -0.000077 0.000012 0.000000 6 O 0.001180 0.006226 0.006073 0.000940 -0.000008 0.000016 7 C 4.793723 0.373767 0.377485 0.368937 -0.030025 -0.029857 8 H 0.373767 0.597787 -0.046915 -0.039877 -0.006044 -0.000066 9 H 0.377485 -0.046915 0.577410 -0.038238 0.005125 -0.000226 10 C 0.368937 -0.039877 -0.038238 5.098464 0.370908 0.365631 11 H -0.030025 -0.006044 0.005125 0.370908 0.567298 -0.028158 12 H -0.029857 -0.000066 -0.000226 0.365631 -0.028158 0.565195 13 H -0.028867 0.005111 -0.005806 0.374166 -0.031437 -0.026611 13 1 N -0.000019 2 H 0.000000 3 C -0.000040 4 O 0.001210 5 H 0.000012 6 O -0.000008 7 C -0.028867 8 H 0.005111 9 H -0.005806 10 C 0.374166 11 H -0.031437 12 H -0.026611 13 H 0.546147 Mulliken atomic charges: 1 1 N -0.772693 2 H 0.349276 3 C 0.775187 4 O -0.485437 5 H 0.345482 6 O -0.514074 7 C -0.020307 8 H 0.150414 9 H 0.164498 10 C -0.460847 11 H 0.151144 12 H 0.151214 13 H 0.166142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077935 2 H 0.000000 3 C 0.775187 4 O -0.485437 5 H 0.000000 6 O -0.514074 7 C 0.294605 8 H 0.000000 9 H 0.000000 10 C 0.007653 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.764040 2 H 0.239152 3 C 1.471376 4 O -0.902094 5 H 0.237697 6 O -0.773241 7 C 0.579468 8 H -0.057279 9 H -0.046162 10 C 0.055081 11 H -0.017970 12 H -0.015928 13 H -0.006062 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287190 2 H 0.000000 3 C 1.471376 4 O -0.902094 5 H 0.000000 6 O -0.773241 7 C 0.476028 8 H 0.000000 9 H 0.000000 10 C 0.015121 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2896 Y= -2.4737 Z= -0.1463 Tot= 2.4949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3744 YY= -36.7913 ZZ= -35.9604 XY= 6.7154 XZ= -0.1402 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3343 YY= -3.0826 ZZ= -2.2517 XY= 6.7154 XZ= -0.1402 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3061 YYY= -12.1724 ZZZ= -0.2698 XYY= -2.4720 XXY= -9.3023 XXZ= -0.5778 XZZ= -0.4428 YZZ= 1.1751 YYZ= -0.1938 XYZ= 0.0578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2927 YYYY= -151.7997 ZZZZ= -44.8843 XXXY= 27.5988 XXXZ= -1.0975 YYYX= 20.9142 YYYZ= -0.0377 ZZZX= -0.3597 ZZZY= -0.0071 XXYY= -133.2234 XXZZ= -122.2689 YYZZ= -34.0836 XXYZ= 0.2590 YYXZ= -0.2105 ZZXY= -2.8503 N-N= 2.459350347103D+02 E-N=-1.248983778721D+03 KE= 3.208243471034D+02 Exact polarizability: 55.170 2.217 45.692 0.031 -0.005 30.789 Approx polarizability: 63.118 1.164 70.992 0.026 -0.010 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000062405 0.000058834 0.001284733 2 1 0.000056054 0.000012526 -0.000670750 3 6 -0.000039800 -0.000058329 -0.000731992 4 8 -0.000118624 -0.000048611 0.000525902 5 1 0.000013456 -0.000054605 -0.000668696 6 8 -0.000007829 0.000089653 0.000720756 7 6 -0.000007500 0.000004888 -0.000677161 8 1 -0.000052712 0.000122479 0.000118409 9 1 0.000076771 -0.000130797 0.000173511 10 6 0.000042348 -0.000029030 -0.000202254 11 1 -0.000027703 -0.000149797 0.000134310 12 1 -0.000009363 0.000001323 -0.000135130 13 1 0.000012497 0.000181466 0.000128362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284733 RMS 0.000344147 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9350347103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 245.9350347103 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) = -323.756166615 A.U. after 8 cycles Convg = 0.7026D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 8.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17773 -19.10954 -14.35498 -10.32690 -10.23751 Alpha occ. eigenvalues -- -10.18297 -1.09241 -0.99943 -0.90527 -0.76492 Alpha occ. eigenvalues -- -0.64761 -0.58150 -0.55163 -0.50942 -0.48548 Alpha occ. eigenvalues -- -0.44112 -0.42231 -0.40093 -0.39111 -0.36252 Alpha occ. eigenvalues -- -0.34759 -0.28827 -0.26660 -0.26529 Alpha virt. eigenvalues -- 0.06448 0.08009 0.10557 0.12780 0.14632 Alpha virt. eigenvalues -- 0.15403 0.16238 0.18047 0.19868 0.23383 Alpha virt. eigenvalues -- 0.25959 0.35095 0.37880 0.52544 0.53627 Alpha virt. eigenvalues -- 0.54174 0.55300 0.56763 0.60160 0.66418 Alpha virt. eigenvalues -- 0.66569 0.68037 0.68195 0.75062 0.75644 Alpha virt. eigenvalues -- 0.84565 0.85429 0.86750 0.88396 0.89308 Alpha virt. eigenvalues -- 0.90626 0.92436 0.94194 0.99460 1.00408 Alpha virt. eigenvalues -- 1.08861 1.11650 1.14595 1.17121 1.28369 Alpha virt. eigenvalues -- 1.34821 1.37530 1.39943 1.44760 1.49599 Alpha virt. eigenvalues -- 1.59771 1.65891 1.67756 1.75536 1.79652 Alpha virt. eigenvalues -- 1.82849 1.85567 1.87666 1.89913 1.97007 Alpha virt. eigenvalues -- 2.01665 2.07263 2.09217 2.14327 2.15193 Alpha virt. eigenvalues -- 2.24408 2.28837 2.31226 2.33943 2.35891 Alpha virt. eigenvalues -- 2.50585 2.58072 2.62134 2.68737 2.70595 Alpha virt. eigenvalues -- 2.76931 2.95712 3.12351 3.15092 3.81043 Alpha virt. eigenvalues -- 4.01125 4.17446 4.20957 4.33533 4.45563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.020470 0.307734 0.332386 -0.107093 0.298717 -0.084599 2 H 0.307734 0.364966 -0.010914 0.003932 -0.019340 0.004498 3 C 0.332386 -0.010914 4.071604 0.285940 -0.011205 0.580842 4 O -0.107093 0.003932 0.285940 8.276061 0.007422 -0.079352 5 H 0.298717 -0.019340 -0.011205 0.007422 0.376047 0.003200 6 O -0.084599 0.004498 0.580842 -0.079352 0.003200 8.075061 7 C 0.004988 -0.000173 -0.021394 0.210864 -0.000320 0.001180 8 H 0.000105 0.000005 -0.003862 -0.035679 0.000021 0.006077 9 H 0.000122 0.000005 -0.003871 -0.036678 0.000021 0.006221 10 C -0.000088 0.000002 0.005404 -0.045325 -0.000077 0.000940 11 H -0.000019 0.000000 -0.000040 0.001210 0.000012 -0.000008 12 H 0.000003 0.000000 -0.000032 0.002891 0.000000 0.000016 13 H -0.000021 0.000000 -0.000037 0.001242 0.000012 -0.000008 7 8 9 10 11 12 1 N 0.004988 0.000105 0.000122 -0.000088 -0.000019 0.000003 2 H -0.000173 0.000005 0.000005 0.000002 0.000000 0.000000 3 C -0.021394 -0.003862 -0.003871 0.005404 -0.000040 -0.000032 4 O 0.210864 -0.035679 -0.036678 -0.045325 0.001210 0.002891 5 H -0.000320 0.000021 0.000021 -0.000077 0.000012 0.000000 6 O 0.001180 0.006077 0.006221 0.000940 -0.000008 0.000016 7 C 4.793723 0.377481 0.373771 0.368937 -0.028867 -0.029856 8 H 0.377481 0.577416 -0.046915 -0.038241 -0.005806 -0.000225 9 H 0.373771 -0.046915 0.597780 -0.039874 0.005111 -0.000067 10 C 0.368937 -0.038241 -0.039874 5.098464 0.374166 0.365631 11 H -0.028867 -0.005806 0.005111 0.374166 0.546154 -0.026612 12 H -0.029856 -0.000225 -0.000067 0.365631 -0.026612 0.565193 13 H -0.030026 0.005125 -0.006044 0.370908 -0.031437 -0.028157 13 1 N -0.000021 2 H 0.000000 3 C -0.000037 4 O 0.001242 5 H 0.000012 6 O -0.000008 7 C -0.030026 8 H 0.005125 9 H -0.006044 10 C 0.370908 11 H -0.031437 12 H -0.028157 13 H 0.567293 Mulliken atomic charges: 1 1 N -0.772705 2 H 0.349284 3 C 0.775179 4 O -0.485436 5 H 0.345488 6 O -0.514069 7 C -0.020307 8 H 0.164497 9 H 0.150417 10 C -0.460847 11 H 0.166137 12 H 0.151216 13 H 0.151148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077932 2 H 0.000000 3 C 0.775179 4 O -0.485436 5 H 0.000000 6 O -0.514069 7 C 0.294606 8 H 0.000000 9 H 0.000000 10 C 0.007653 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.764052 2 H 0.239160 3 C 1.471370 4 O -0.902093 5 H 0.237703 6 O -0.773237 7 C 0.579468 8 H -0.046172 9 H -0.057268 10 C 0.055081 11 H -0.006065 12 H -0.015927 13 H -0.017968 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287190 2 H 0.000000 3 C 1.471370 4 O -0.902093 5 H 0.000000 6 O -0.773237 7 C 0.476028 8 H 0.000000 9 H 0.000000 10 C 0.015121 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2896 Y= -2.4737 Z= 0.1495 Tot= 2.4950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3743 YY= -36.7913 ZZ= -35.9604 XY= 6.7154 XZ= 0.1307 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3344 YY= -3.0826 ZZ= -2.2518 XY= 6.7154 XZ= 0.1307 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3065 YYY= -12.1725 ZZZ= 0.2724 XYY= -2.4721 XXY= -9.3023 XXZ= 0.6073 XZZ= -0.4428 YZZ= 1.1751 YYZ= 0.2023 XYZ= -0.0455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.2911 YYYY= -151.7994 ZZZZ= -44.8843 XXXY= 27.5991 XXXZ= 1.0085 YYYX= 20.9143 YYYZ= 0.0221 ZZZX= 0.3503 ZZZY= 0.0042 XXYY= -133.2232 XXZZ= -122.2689 YYZZ= -34.0836 XXYZ= -0.2877 YYXZ= 0.1927 ZZXY= -2.8503 N-N= 2.459350347103D+02 E-N=-1.248983799708D+03 KE= 3.208243483854D+02 Exact polarizability: 55.170 2.217 45.692 -0.034 0.005 30.789 Approx polarizability: 63.118 1.164 70.992 -0.029 0.016 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000061692 0.000058379 -0.001342580 2 1 0.000056387 0.000012566 0.000668644 3 6 -0.000039783 -0.000058395 0.000918623 4 8 -0.000118691 -0.000048697 -0.000575808 5 1 0.000013636 -0.000054309 0.000669838 6 8 -0.000007740 0.000089810 -0.000791436 7 6 -0.000007378 0.000004971 0.000671037 8 1 0.000073502 -0.000132272 -0.000173494 9 1 -0.000049415 0.000123972 -0.000118305 10 6 0.000042348 -0.000029017 0.000200399 11 1 0.000012314 0.000181617 -0.000128191 12 1 -0.000009408 0.000001270 0.000135502 13 1 -0.000027464 -0.000149894 -0.000134230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342580 RMS 0.000366220 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.4613895862D-04 Isotropic polarizability= 43.89 Bohr**3. 1 2 3 1 0.551742D+02 2 0.221732D+01 0.456925D+02 3 -0.153297D-02 0.200416D-03 0.307886D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.6560496944D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 3.7150382742D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1508458689D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.156276D+01 K= 2 block: 1 2 1 0.488075D+02 2 0.419236D+02 -0.279152D+02 K= 3 block: 1 2 3 1 0.199472D-01 2 0.429683D-02 0.146772D-01 3 0.172769D+02 -0.260077D+01 -0.725161D-02 Full mass-weighted force constant matrix: Low frequencies --- -277.4491 -6.4758 -5.1829 -0.0012 -0.0010 0.0003 Low frequencies --- 11.1437 55.9532 134.6372 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.2133266 5.4190729 122.0430026 Diagonal vibrational hyperpolarizability: 2.9735885 -20.7309865 0.3948132 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 -- -277.4491 55.7157 134.6331 Red. masses -- 1.2591 2.6037 2.4609 Frc consts -- 0.0571 0.0048 0.0263 IR Inten -- 267.9030 0.6876 13.8774 Raman Activ -- 0.4260 0.4255 0.5779 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.17 2 1 0.00 0.00 -0.66 0.00 0.00 0.14 0.00 0.00 0.31 3 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.05 4 8 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.24 5 1 0.00 0.00 -0.74 0.00 0.00 -0.10 0.00 0.00 0.28 6 8 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.10 8 1 -0.01 -0.01 0.01 -0.14 0.21 -0.38 -0.10 -0.22 0.25 9 1 0.01 0.01 0.01 0.14 -0.21 -0.38 0.10 0.22 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.05 11 1 0.00 0.00 0.00 -0.13 0.23 0.36 -0.17 -0.30 -0.15 12 1 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.44 13 1 0.00 0.00 0.00 0.13 -0.23 0.36 0.17 0.30 -0.15 4 5 6 A A A Frequencies -- 199.7285 265.2836 373.8287 Red. masses -- 3.5385 1.2075 3.6816 Frc consts -- 0.0832 0.0501 0.3031 IR Inten -- 8.3485 1.6896 9.5370 Raman Activ -- 0.3678 0.0065 2.2487 Depolar (P) -- 0.6664 0.7500 0.3154 Depolar (U) -- 0.7998 0.8571 0.4795 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.11 0.00 0.00 0.00 -0.02 0.10 -0.05 0.00 2 1 -0.10 0.31 0.00 0.00 0.00 -0.05 0.08 -0.10 0.00 3 6 0.02 -0.07 0.00 0.00 0.00 0.02 0.08 -0.04 0.00 4 8 -0.03 -0.19 0.00 0.00 0.00 0.08 0.04 -0.01 0.00 5 1 -0.36 0.06 0.00 0.00 0.00 -0.04 0.15 -0.03 0.00 6 8 0.21 -0.03 0.00 0.00 0.00 0.00 0.24 -0.02 0.00 7 6 -0.11 -0.07 0.00 0.00 0.00 -0.09 -0.15 0.16 0.00 8 1 -0.21 -0.08 -0.01 0.03 0.11 -0.17 -0.20 0.14 0.00 9 1 -0.21 -0.08 0.01 -0.03 -0.11 -0.17 -0.20 0.14 0.00 10 6 0.06 0.22 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 11 1 0.25 0.24 0.00 -0.32 -0.35 -0.23 -0.52 -0.03 -0.01 12 1 -0.12 0.46 0.00 0.00 0.00 0.58 -0.11 -0.27 0.00 13 1 0.25 0.24 0.00 0.32 0.35 -0.23 -0.52 -0.03 0.01 7 8 9 A A A Frequencies -- 476.2947 541.9164 664.0262 Red. masses -- 2.6797 1.0441 5.5863 Frc consts -- 0.3582 0.1807 1.4513 IR Inten -- 3.2437 0.3420 1.7642 Raman Activ -- 0.9302 4.0397 4.6882 Depolar (P) -- 0.5536 0.7500 0.4508 Depolar (U) -- 0.7127 0.8571 0.6215 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.07 0.00 0.00 0.00 0.00 0.24 0.24 0.00 2 1 0.04 -0.52 0.00 0.00 0.00 0.75 0.34 0.57 0.00 3 6 -0.05 0.12 0.00 0.00 0.00 -0.03 0.22 0.05 0.00 4 8 -0.12 -0.05 0.00 0.00 0.00 0.03 0.12 -0.20 0.00 5 1 0.61 0.04 0.00 0.00 0.00 -0.66 -0.04 0.18 0.00 6 8 0.06 0.15 0.00 0.00 0.00 -0.03 -0.28 -0.03 0.00 7 6 -0.11 -0.16 0.00 0.00 0.00 0.01 -0.11 -0.12 0.00 8 1 -0.10 -0.15 -0.01 0.01 0.00 0.01 -0.21 -0.13 0.00 9 1 -0.10 -0.15 0.01 -0.01 0.00 0.01 -0.21 -0.13 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.13 0.04 0.00 11 1 0.18 0.05 0.01 0.00 0.00 0.00 -0.12 0.04 0.00 12 1 -0.17 0.25 0.00 0.00 0.00 0.00 -0.17 0.07 0.00 13 1 0.18 0.05 -0.01 0.00 0.00 0.00 -0.12 0.04 0.00 10 11 12 A A A Frequencies -- 769.6108 819.6557 862.9635 Red. masses -- 7.8881 1.1148 2.4055 Frc consts -- 2.7527 0.4413 1.0555 IR Inten -- 18.8152 0.0068 7.8540 Raman Activ -- 0.0587 0.1876 8.5897 Depolar (P) -- 0.7500 0.7500 0.2934 Depolar (U) -- 0.8571 0.8571 0.4536 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.14 0.00 0.00 0.01 0.05 -0.01 0.00 2 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.15 0.33 0.00 3 6 0.00 0.00 0.71 0.00 0.00 -0.04 0.07 -0.05 0.00 4 8 0.00 0.00 -0.15 0.00 0.00 0.03 -0.04 0.23 0.00 5 1 0.00 0.00 -0.42 0.00 0.00 0.03 -0.28 -0.09 0.00 6 8 0.00 0.00 -0.22 0.00 0.00 0.01 0.04 -0.08 0.00 7 6 0.00 0.00 -0.05 0.00 0.00 -0.07 -0.06 -0.13 0.00 8 1 0.05 -0.23 0.13 0.27 -0.36 0.22 0.15 -0.08 -0.01 9 1 -0.06 0.23 0.13 -0.27 0.36 0.22 0.15 -0.08 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.10 -0.05 0.00 11 1 -0.13 0.11 0.08 -0.34 0.28 0.19 0.29 0.04 0.04 12 1 0.00 0.00 0.06 0.00 0.00 0.18 -0.48 0.46 0.00 13 1 0.13 -0.11 0.08 0.34 -0.28 0.19 0.29 0.04 -0.04 13 14 15 A A A Frequencies -- 998.4125 1099.0018 1111.0803 Red. masses -- 2.7251 1.9522 4.9728 Frc consts -- 1.6005 1.3892 3.6170 IR Inten -- 10.8729 0.0311 151.6263 Raman Activ -- 2.1990 3.6934 2.9870 Depolar (P) -- 0.5405 0.1680 0.2972 Depolar (U) -- 0.7017 0.2877 0.4583 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.03 0.00 -0.01 0.18 0.00 -0.13 -0.02 0.00 2 1 -0.20 -0.31 0.00 -0.16 -0.40 0.00 -0.23 -0.32 0.00 3 6 -0.04 0.04 0.00 -0.03 -0.06 0.00 -0.02 0.04 0.00 4 8 0.17 -0.06 0.00 -0.03 0.00 0.00 0.36 0.09 0.00 5 1 0.12 0.02 0.00 0.69 0.36 0.00 0.09 0.02 0.00 6 8 -0.02 0.07 0.00 0.01 -0.15 0.00 -0.02 0.06 0.00 7 6 0.17 -0.07 0.00 0.00 0.08 0.00 -0.34 -0.03 0.00 8 1 0.37 -0.07 0.02 0.06 0.08 0.01 -0.40 0.05 -0.03 9 1 0.37 -0.07 -0.02 0.06 0.08 -0.01 -0.40 0.05 0.03 10 6 -0.21 0.05 0.00 -0.01 -0.06 0.00 0.10 -0.13 0.00 11 1 -0.02 0.14 0.04 0.19 -0.01 0.03 0.28 -0.15 -0.02 12 1 -0.48 0.39 0.00 -0.15 0.14 0.00 0.02 -0.02 0.00 13 1 -0.02 0.14 -0.04 0.19 -0.01 -0.03 0.28 -0.15 0.02 16 17 18 A A A Frequencies -- 1154.4617 1195.8954 1306.0117 Red. masses -- 2.2911 1.5314 1.1017 Frc consts -- 1.7991 1.2904 1.1071 IR Inten -- 24.0364 4.3572 0.2945 Raman Activ -- 7.7934 1.7905 12.2589 Depolar (P) -- 0.1621 0.7500 0.7500 Depolar (U) -- 0.2790 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.09 0.17 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 1 -0.24 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 8 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.22 0.00 0.00 0.00 0.17 0.00 0.00 -0.02 8 1 -0.01 0.20 0.02 0.20 0.48 -0.15 0.65 0.09 -0.01 9 1 -0.01 0.20 -0.02 -0.20 -0.48 -0.15 -0.65 -0.09 -0.01 10 6 -0.02 -0.17 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 11 1 0.47 -0.01 0.08 -0.27 0.27 0.11 0.17 -0.17 -0.05 12 1 -0.37 0.31 0.00 0.00 0.00 0.23 0.00 0.00 -0.10 13 1 0.47 -0.01 -0.08 0.27 -0.27 0.11 -0.17 0.17 -0.05 19 20 21 A A A Frequencies -- 1360.8790 1429.1739 1455.3286 Red. masses -- 2.2523 1.4403 1.5252 Frc consts -- 2.4576 1.7333 1.9033 IR Inten -- 432.7205 67.6154 11.0387 Raman Activ -- 0.7100 1.1344 7.1866 Depolar (P) -- 0.5901 0.4276 0.7448 Depolar (U) -- 0.7422 0.5990 0.8538 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 -0.02 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 2 1 -0.23 -0.44 0.00 0.10 0.22 0.00 -0.08 -0.19 0.00 3 6 0.27 0.03 0.00 -0.13 -0.03 0.00 0.11 0.02 0.00 4 8 -0.07 0.04 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 5 1 0.01 0.00 0.00 0.06 0.02 0.00 -0.08 -0.02 0.00 6 8 -0.03 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 7 6 0.11 -0.01 0.00 0.08 -0.01 0.00 -0.12 0.03 0.00 8 1 -0.55 -0.07 -0.03 -0.36 0.03 -0.06 0.42 -0.01 0.08 9 1 -0.55 -0.07 0.03 -0.36 0.03 0.06 0.42 -0.01 -0.08 10 6 -0.01 -0.03 0.00 0.08 -0.07 0.00 0.12 -0.04 0.00 11 1 -0.03 0.07 0.06 -0.36 0.13 0.16 -0.41 0.01 0.06 12 1 -0.11 0.10 0.00 -0.32 0.42 0.00 -0.20 0.37 0.00 13 1 -0.03 0.07 -0.06 -0.36 0.13 -0.16 -0.41 0.01 -0.06 22 23 24 A A A Frequencies -- 1516.4662 1528.7114 1551.2359 Red. masses -- 1.0405 1.0479 1.0865 Frc consts -- 1.4098 1.4428 1.5404 IR Inten -- 5.0184 2.5295 4.0635 Raman Activ -- 19.6416 23.7300 1.8506 Depolar (P) -- 0.7500 0.7500 0.6933 Depolar (U) -- 0.8571 0.8571 0.8189 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.02 -0.02 0.02 0.00 0.01 0.07 0.00 8 1 -0.02 0.04 0.00 0.04 -0.27 0.20 -0.08 -0.48 0.37 9 1 0.02 -0.04 0.00 0.04 -0.27 -0.20 -0.08 -0.48 -0.37 10 6 0.00 0.00 0.05 -0.01 -0.05 0.00 0.00 0.02 0.00 11 1 -0.46 -0.16 -0.05 0.05 0.46 0.35 -0.01 -0.25 -0.19 12 1 0.00 0.00 -0.71 0.16 -0.24 0.00 -0.09 0.14 0.00 13 1 0.46 0.16 -0.05 0.05 0.46 -0.35 -0.01 -0.25 0.19 25 26 27 A A A Frequencies -- 1631.8517 1841.5485 3059.9792 Red. masses -- 1.2711 10.0295 1.0353 Frc consts -- 1.9942 20.0399 5.7114 IR Inten -- 153.4208 373.9106 16.8416 Raman Activ -- 3.3860 3.3991 112.8845 Depolar (P) -- 0.7296 0.2687 0.0063 Depolar (U) -- 0.8437 0.4236 0.0125 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.08 0.00 -0.06 -0.14 0.00 0.00 0.00 0.00 2 1 0.12 0.65 0.00 0.09 0.44 0.00 0.00 0.00 0.00 3 6 0.07 -0.03 0.00 -0.05 0.74 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 5 1 0.72 0.13 0.00 0.05 -0.11 0.00 0.00 0.00 0.00 6 8 -0.01 0.04 0.00 0.07 -0.41 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 8 1 0.05 0.04 -0.03 -0.10 0.00 0.04 0.00 0.00 0.00 9 1 0.05 0.04 0.03 -0.10 0.00 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.02 0.00 11 1 -0.01 0.01 0.01 0.03 -0.02 -0.01 0.02 -0.33 0.47 12 1 0.01 -0.01 0.00 -0.04 0.03 0.00 0.46 0.37 0.00 13 1 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.02 -0.33 -0.47 28 29 30 A A A Frequencies -- 3071.5806 3108.8348 3131.0149 Red. masses -- 1.0580 1.1081 1.1018 Frc consts -- 5.8814 6.3098 6.3639 IR Inten -- 19.6927 7.0235 27.9804 Raman Activ -- 86.3449 93.7760 72.2931 Depolar (P) -- 0.1097 0.7500 0.7062 Depolar (U) -- 0.1977 0.8571 0.8278 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.07 0.00 0.00 0.00 0.09 0.00 0.01 0.00 8 1 -0.05 0.39 0.58 0.05 -0.37 -0.51 0.01 -0.05 -0.07 9 1 -0.05 0.39 -0.58 -0.05 0.37 -0.51 0.01 -0.05 0.07 10 6 0.00 0.01 0.00 0.00 0.00 -0.04 0.05 0.08 0.00 11 1 0.00 -0.02 0.04 0.01 -0.19 0.26 0.03 -0.23 0.34 12 1 -0.07 -0.06 0.00 0.00 0.00 -0.01 -0.63 -0.49 0.00 13 1 0.00 -0.02 -0.04 -0.01 0.19 0.26 0.03 -0.23 -0.34 31 32 33 A A A Frequencies -- 3138.8281 3630.7437 3761.4163 Red. masses -- 1.1054 1.0446 1.1066 Frc consts -- 6.4163 8.1133 9.2248 IR Inten -- 45.4371 52.4323 54.0939 Raman Activ -- 16.2805 103.0390 56.7867 Depolar (P) -- 0.7500 0.1294 0.7271 Depolar (U) -- 0.8571 0.2291 0.8420 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.06 0.06 0.00 2 1 0.00 0.00 0.00 0.63 -0.18 0.00 0.73 -0.20 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.19 0.73 0.00 0.16 -0.63 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.18 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.18 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.37 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.37 -0.51 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 89.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 201.88609 851.820261031.13530 X 0.99981 0.01969 -0.00001 Y -0.01969 0.99981 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42902 0.10168 0.08400 Rotational constants (GHZ): 8.93940 2.11869 1.75025 1 imaginary frequencies ignored. Zero-point vibrational energy 282594.5 (Joules/Mol) 67.54171 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.16 193.71 287.36 381.68 537.86 (Kelvin) 685.28 779.70 955.38 1107.30 1179.30 1241.61 1436.49 1581.22 1598.59 1661.01 1720.62 1879.06 1958.00 2056.26 2093.89 2181.85 2199.47 2231.88 2347.87 2649.57 4402.62 4419.31 4472.91 4504.83 4516.07 5223.82 5411.83 Zero-point correction= 0.107635 (Hartree/Particle) Thermal correction to Energy= 0.114283 Thermal correction to Enthalpy= 0.115227 Thermal correction to Gibbs Free Energy= 0.076740 Sum of electronic and zero-point Energies= -323.648476 Sum of electronic and thermal Energies= -323.641828 Sum of electronic and thermal Enthalpies= -323.640884 Sum of electronic and thermal Free Energies= -323.679370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.713 22.286 81.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.372 Rotational 0.889 2.981 26.675 Vibrational 69.936 16.324 14.955 Vibration 1 0.596 1.975 4.603 Vibration 2 0.613 1.919 2.879 Vibration 3 0.638 1.840 2.136 Vibration 4 0.671 1.737 1.627 Vibration 5 0.745 1.526 1.064 Vibration 6 0.833 1.303 0.720 Vibration 7 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.503651D-35 -35.297870 -81.276349 Total V=0 0.162364D+15 14.210490 32.720862 Vib (Bot) 0.101160D-47 -47.994990 -110.512550 Vib (Bot) 1 0.370815D+01 0.569157 1.310532 Vib (Bot) 2 0.151244D+01 0.179678 0.413725 Vib (Bot) 3 0.998436D+00 -0.000680 -0.001566 Vib (Bot) 4 0.730248D+00 -0.136530 -0.314371 Vib (Bot) 5 0.485735D+00 -0.313601 -0.722092 Vib (Bot) 6 0.352255D+00 -0.453143 -1.043400 Vib (Bot) 7 0.291830D+00 -0.534870 -1.231583 Vib (V=0) 0.326114D+02 1.513369 3.484661 Vib (V=0) 1 0.424171D+01 0.627541 1.444965 Vib (V=0) 2 0.209295D+01 0.320758 0.738573 Vib (V=0) 3 0.161664D+01 0.208612 0.480347 Vib (V=0) 4 0.138502D+01 0.141456 0.325715 Vib (V=0) 5 0.119709D+01 0.078128 0.179896 Vib (V=0) 6 0.111162D+01 0.045958 0.105822 Vib (V=0) 7 0.107893D+01 0.032995 0.075974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330285D+08 7.518889 17.312882 Rotational 0.150741D+06 5.178231 11.923318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071411 0.000028921 -0.000047097 2 1 0.000024720 0.000001056 -0.000051933 3 6 -0.000065444 -0.000093323 0.000024613 4 8 -0.000074994 0.000024953 0.000106082 5 1 -0.000050119 -0.000000571 -0.000025385 6 8 0.000084871 0.000035347 0.000027212 7 6 0.000012002 0.000003061 0.000009173 8 1 -0.000005867 0.000035718 -0.000012137 9 1 -0.000003684 -0.000035777 -0.000015003 10 6 -0.000025889 0.000000926 -0.000049355 11 1 0.000016843 0.000005770 0.000012017 12 1 -0.000000620 -0.000000185 0.000010029 13 1 0.000016769 -0.000005894 0.000011784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106082 RMS 0.000039951 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000071( 1) 0.000029( 14) -0.000047( 27) 2 H 0.000025( 2) 0.000001( 15) -0.000052( 28) 3 C -0.000065( 3) -0.000093( 16) 0.000025( 29) 4 O -0.000075( 4) 0.000025( 17) 0.000106( 30) 5 H -0.000050( 5) -0.000001( 18) -0.000025( 31) 6 O 0.000085( 6) 0.000035( 19) 0.000027( 32) 7 C 0.000012( 7) 0.000003( 20) 0.000009( 33) 8 H -0.000006( 8) 0.000036( 21) -0.000012( 34) 9 H -0.000004( 9) -0.000036( 22) -0.000015( 35) 10 C -0.000026( 10) 0.000001( 23) -0.000049( 36) 11 H 0.000017( 11) 0.000006( 24) 0.000012( 37) 12 H -0.000001( 12) 0.000000( 25) 0.000010( 38) 13 H 0.000017( 13) -0.000006( 26) 0.000012( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000106082 RMS 0.000039951 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 --- -0.00805 0.00041 0.00183 0.00534 0.00622 Eigenvalues --- 0.01464 0.02196 0.02848 0.03099 0.05472 Eigenvalues --- 0.07235 0.07954 0.08548 0.11284 0.11470 Eigenvalues --- 0.12955 0.14974 0.16657 0.20568 0.25093 Eigenvalues --- 0.28383 0.33203 0.44318 0.51769 0.63743 Eigenvalues --- 0.72000 0.76372 0.80363 0.86672 0.90200 Eigenvalues --- 1.13327 1.24995 1.68910 Eigenvalue 1 out of range, new value = 0.008051 Eigenvector: 1 X1 -0.00021 Y1 0.58470 Z1 0.00017 X2 0.00037 Y2 -0.53458 Z2 -0.00055 X3 -0.00004 Y3 0.02428 Z3 0.00001 X4 -0.00001 Y4 -0.07449 Z4 0.00005 X5 0.00063 Y5 -0.58128 Z5 -0.00019 X6 -0.00008 Y6 -0.11364 Z6 0.00002 X7 -0.00001 Y7 -0.00431 Z7 0.00001 X8 0.04913 Y8 0.02651 Z8 -0.01499 X9 -0.04916 Y9 0.02651 Z9 0.01501 X10 -0.00001 Y10 -0.00072 Z10 0.00001 X11 0.04331 Y11 -0.02647 Z11 -0.01803 X12 0.00000 Y12 0.05378 Z12 0.00001 X13 -0.04333 Y13 -0.02647 Z13 0.01803 Angle between quadratic step and forces= 65.10 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -0.000003 0.000059 -0.000029 0.000013 -0.000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46684 0.00007 0.00000 0.00007 0.00012 -2.46672 Y1 0.00007 0.00003 0.00000 0.00097 0.00111 0.00118 Z1 3.34159 -0.00005 0.00000 -0.00031 -0.00022 3.34137 X2 -2.36290 0.00002 0.00000 0.00000 0.00007 -2.36283 Y2 -0.00119 0.00000 0.00000 -0.00007 0.00006 -0.00113 Z2 5.24070 -0.00005 0.00000 -0.00040 -0.00031 5.24039 X3 -0.26989 -0.00007 0.00000 0.00017 0.00021 -0.26969 Y3 0.00044 -0.00009 0.00000 -0.00046 -0.00044 0.00000 Z3 1.99483 0.00002 0.00000 0.00021 0.00027 1.99510 X4 -0.78476 -0.00007 0.00000 -0.00015 -0.00015 -0.78491 Y4 0.00013 0.00002 0.00000 -0.00040 -0.00036 -0.00023 Z4 -0.52352 0.00011 0.00000 0.00036 0.00043 -0.52309 X5 -4.16091 -0.00005 0.00000 0.00011 0.00015 -4.16077 Y5 -0.00096 0.00000 0.00000 -0.00052 -0.00028 -0.00124 Z5 2.47425 -0.00003 0.00000 -0.00062 -0.00051 2.47374 X6 1.84102 0.00008 0.00000 0.00027 0.00032 1.84134 Y6 0.00001 0.00004 0.00000 -0.00019 -0.00030 -0.00029 Z6 2.90383 0.00003 0.00000 0.00022 0.00026 2.90408 X7 1.40316 0.00001 0.00000 -0.00031 -0.00033 1.40283 Y7 -0.00005 0.00000 0.00000 0.00003 -0.00006 -0.00011 Z7 -2.14757 0.00001 0.00000 0.00003 0.00007 -2.14750 X8 2.55327 -0.00001 0.00000 0.00009 -0.00002 2.55325 Y8 -1.66902 0.00004 0.00000 0.00036 0.00021 -1.66881 Z8 -1.73150 -0.00001 0.00000 -0.00022 -0.00019 -1.73169 X9 2.55339 0.00000 0.00000 -0.00042 -0.00034 2.55305 Y9 1.66886 -0.00004 0.00000 0.00001 -0.00014 1.66872 Z9 -1.73167 -0.00002 0.00000 -0.00003 0.00000 -1.73167 X10 0.45855 -0.00003 0.00000 -0.00013 -0.00018 0.45837 Y10 -0.00017 0.00000 0.00000 0.00006 0.00003 -0.00013 Z10 -4.85537 -0.00005 0.00000 -0.00008 -0.00002 -4.85539 X11 -0.69092 0.00002 0.00000 0.00035 0.00020 -0.69072 Y11 -1.67751 0.00001 0.00000 -0.00016 -0.00013 -1.67764 Z11 -5.23813 0.00001 0.00000 -0.00024 -0.00017 -5.23830 X12 2.06570 0.00000 0.00000 0.00017 0.00010 2.06580 Y12 -0.00032 0.00000 0.00000 0.00040 0.00028 -0.00004 Z12 -6.16030 0.00001 0.00000 0.00032 0.00035 -6.15995 X13 -0.69076 0.00002 0.00000 -0.00017 -0.00014 -0.69089 Y13 1.67724 -0.00001 0.00000 -0.00002 0.00001 1.67726 Z13 -5.23832 0.00001 0.00000 -0.00001 0.00006 -5.23827 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.103705D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 27 minutes 13.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 14:43:22 2010.