Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1612. 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; ------------------------------- Alanine (2-Aminopropionic acid) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.7666 0.28592 -1.59132 C -0.73911 0.30285 -0.1257 C 0.70407 0.28249 0.36055 O 1.15658 0.96077 1.25368 H -1.14271 1.26392 0.20748 H -1.73532 0.30048 -1.90719 H -0.35981 -0.58536 -1.92825 O 1.4422 -0.65168 -0.29399 H 2.33791 -0.60689 0.0902 C -1.52311 -0.83425 0.56511 H -2.57731 -0.79075 0.26772 H -1.47488 -0.74986 1.65707 H -1.12302 -1.81229 0.27483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.766603 0.285923 -1.591317 2 6 0 -0.739105 0.302855 -0.125699 3 6 0 0.704069 0.282488 0.360549 4 8 0 1.156580 0.960768 1.253684 5 1 0 -1.142705 1.263920 0.207479 6 1 0 -1.735316 0.300476 -1.907188 7 1 0 -0.359808 -0.585355 -1.928248 8 8 0 1.442196 -0.651675 -0.293987 9 1 0 2.337914 -0.606893 0.090198 10 6 0 -1.523107 -0.834251 0.565111 11 1 0 -2.577305 -0.790752 0.267723 12 1 0 -1.474880 -0.749862 1.657068 13 1 0 -1.123022 -1.812288 0.274832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465974 0.000000 3 C 2.443905 1.523025 0.000000 4 O 3.499726 2.434989 1.209347 0.000000 5 H 2.081729 1.094324 2.096954 2.544241 0.000000 6 H 1.019015 2.041114 3.330699 4.334762 2.398172 7 H 1.018887 2.044986 2.669003 3.848976 2.931565 8 O 2.727810 2.386949 1.358643 2.253183 3.256177 9 H 3.641790 3.215944 1.879770 2.281843 3.953277 10 C 2.545048 1.544308 2.499853 3.298022 2.162158 11 H 2.809608 2.174795 3.453676 4.240500 2.506667 12 H 3.482313 2.197233 2.737613 3.164420 2.503390 13 H 2.830554 2.186697 2.780951 3.720829 3.077007 6 7 8 9 10 6 H 0.000000 7 H 1.636204 0.000000 8 O 3.688576 2.433603 0.000000 9 H 4.626453 3.369315 0.975661 0.000000 10 C 2.728534 2.762617 3.092637 3.896757 0.000000 11 H 2.574871 3.127582 4.060942 4.921859 1.096205 12 H 3.724909 3.758315 3.510782 4.124672 1.096273 13 H 3.098368 2.634657 2.872441 3.669488 1.095850 11 12 13 11 H 0.000000 12 H 1.774060 0.000000 13 H 1.777224 1.778518 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 -1.254886 -1.152768 -0.545992 2 6 0 -0.662834 0.182904 -0.425435 3 6 0 0.827003 0.059255 -0.134401 4 8 0 1.702616 0.715544 -0.649286 5 1 0 -0.726729 0.668997 -1.403789 6 1 0 -2.250714 -1.060092 -0.741258 7 1 0 -1.173362 -1.641636 0.344229 8 8 0 1.074868 -0.853511 0.840961 9 1 0 2.041608 -0.853341 0.972594 10 6 0 -1.311547 1.102460 0.632144 11 1 0 -2.372425 1.246490 0.396646 12 1 0 -0.832395 2.088194 0.655744 13 1 0 -1.237381 0.656791 1.630525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0044184 2.8707621 2.4694714 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -2.371391117799 -2.178416552770 -1.031774863027 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 -2.371391117799 -2.178416552770 -1.031774863027 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 -2.371391117799 -2.178416552770 -1.031774863027 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -2.371391117799 -2.178416552770 -1.031774863027 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.252575144819 0.345637616734 -0.803955955718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.252575144819 0.345637616734 -0.803955955718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.252575144819 0.345637616734 -0.803955955718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.252575144819 0.345637616734 -0.803955955718 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.562808719669 0.111975870092 -0.253980585887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.562808719669 0.111975870092 -0.253980585887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.562808719669 0.111975870092 -0.253980585887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.562808719669 0.111975870092 -0.253980585887 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.217478164499 1.352181627980 -1.226972292616 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 3.217478164499 1.352181627980 -1.226972292616 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 3.217478164499 1.352181627980 -1.226972292616 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.217478164499 1.352181627980 -1.226972292616 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.373318928202 1.264221266346 -2.652777117298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.373318928202 1.264221266346 -2.652777117298 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.253233116172 -2.003283757768 -1.400774565394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.253233116172 -2.003283757768 -1.400774565394 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.217333374385 -3.102242220719 0.650499465624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.217333374385 -3.102242220719 0.650499465624 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 2.031206174426 -1.612901604838 1.589186452692 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 O8 Shell 24 SP 3 bf 68 - 71 2.031206174426 -1.612901604838 1.589186452692 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 O8 Shell 25 SP 1 bf 72 - 75 2.031206174426 -1.612901604838 1.589186452692 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 2.031206174426 -1.612901604838 1.589186452692 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.858080087191 -1.612580550762 1.837936914633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.858080087191 -1.612580550762 1.837936914633 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.478464868041 2.083347688200 1.194578519080 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 -2.478464868041 2.083347688200 1.194578519080 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 -2.478464868041 2.083347688200 1.194578519080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.478464868041 2.083347688200 1.194578519080 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.483233708405 2.355524228136 0.749552836750 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 -4.483233708405 2.355524228136 0.749552836750 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.572998785132 3.946115359909 1.239176255617 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 -1.572998785132 3.946115359909 1.239176255617 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.338311302565 1.241154308948 3.081245105803 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 -2.338311302565 1.241154308948 3.081245105803 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 248.8117997856 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) = -323.735248803 A.U. after 14 cycles Convg = 0.4363D-08 -V/T = 2.0090 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. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 215 with in-core refinement. Isotropic polarizability for W= 0.000000 43.63 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 -- -19.19895 -19.13961 -14.32091 -10.31929 -10.23213 Alpha occ. eigenvalues -- -10.18956 -1.10603 -1.01534 -0.89475 -0.75146 Alpha occ. eigenvalues -- -0.67017 -0.59871 -0.50743 -0.48501 -0.46733 Alpha occ. eigenvalues -- -0.45384 -0.42919 -0.41436 -0.40116 -0.37685 Alpha occ. eigenvalues -- -0.36394 -0.31916 -0.27702 -0.24131 Alpha virt. eigenvalues -- 0.00914 0.06178 0.09343 0.13170 0.13731 Alpha virt. eigenvalues -- 0.15561 0.17251 0.18110 0.20518 0.21658 Alpha virt. eigenvalues -- 0.27094 0.31718 0.36397 0.51159 0.54291 Alpha virt. eigenvalues -- 0.54517 0.56378 0.60416 0.63835 0.65626 Alpha virt. eigenvalues -- 0.69974 0.71724 0.75890 0.77273 0.78426 Alpha virt. eigenvalues -- 0.81666 0.84680 0.87380 0.88781 0.90709 Alpha virt. eigenvalues -- 0.91116 0.94384 0.94576 0.96884 0.98800 Alpha virt. eigenvalues -- 1.00272 1.07000 1.07336 1.17120 1.23111 Alpha virt. eigenvalues -- 1.36763 1.37940 1.40574 1.48571 1.51219 Alpha virt. eigenvalues -- 1.62433 1.68767 1.71118 1.74654 1.77094 Alpha virt. eigenvalues -- 1.80310 1.82147 1.84919 1.88832 1.93586 Alpha virt. eigenvalues -- 1.98494 2.03189 2.05506 2.10735 2.14924 Alpha virt. eigenvalues -- 2.19039 2.26593 2.32932 2.37430 2.41194 Alpha virt. eigenvalues -- 2.46733 2.53070 2.60791 2.66759 2.70823 Alpha virt. eigenvalues -- 2.77270 2.83687 2.97798 3.08813 3.76866 Alpha virt. eigenvalues -- 3.83798 4.11552 4.20472 4.36243 4.60346 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19895 -19.13961 -14.32091 -10.31929 -10.23213 1 1 N 1S 0.00000 0.00000 0.99271 -0.00005 -0.00017 2 2S 0.00002 0.00003 0.03470 -0.00023 -0.00038 3 2PX 0.00005 0.00005 -0.00059 -0.00017 -0.00004 4 2PY 0.00002 0.00001 0.00063 -0.00002 -0.00016 5 2PZ 0.00001 0.00002 0.00087 -0.00004 0.00003 6 3S -0.00009 0.00031 0.00351 0.00039 0.00499 7 3PX -0.00015 -0.00036 0.00024 0.00085 0.00087 8 3PY -0.00032 0.00017 -0.00035 -0.00003 0.00188 9 3PZ 0.00006 0.00004 -0.00035 0.00037 0.00032 10 4XX 0.00005 -0.00004 -0.00818 -0.00004 -0.00024 11 4YY -0.00003 0.00004 -0.00826 -0.00011 -0.00055 12 4ZZ 0.00001 0.00002 -0.00819 -0.00016 -0.00013 13 4XY -0.00001 -0.00004 -0.00002 0.00007 -0.00014 14 4XZ -0.00002 -0.00002 -0.00001 0.00008 0.00003 15 4YZ 0.00001 0.00004 -0.00004 -0.00002 -0.00001 16 2 C 1S 0.00002 0.00002 -0.00002 0.00118 0.99323 17 2S 0.00013 0.00012 0.00003 -0.00008 0.05045 18 2PX 0.00006 -0.00004 -0.00008 -0.00007 0.00017 19 2PY -0.00003 -0.00002 -0.00025 0.00007 -0.00029 20 2PZ 0.00005 0.00006 -0.00006 -0.00003 0.00022 21 3S 0.00018 -0.00135 0.00048 0.00405 -0.02456 22 3PX -0.00030 0.00011 -0.00001 0.00221 -0.00159 23 3PY -0.00052 0.00062 0.00007 -0.00081 0.00060 24 3PZ -0.00004 -0.00113 0.00038 0.00032 -0.00163 25 4XX -0.00003 0.00004 -0.00001 -0.00036 -0.00870 26 4YY 0.00006 0.00003 0.00007 -0.00019 -0.00861 27 4ZZ 0.00001 0.00002 -0.00005 -0.00015 -0.00854 28 4XY 0.00001 0.00001 0.00003 0.00001 0.00001 29 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00005 30 4YZ 0.00003 -0.00001 0.00003 -0.00004 -0.00009 31 3 C 1S 0.00002 -0.00002 0.00001 0.99298 -0.00142 32 2S 0.00038 0.00038 0.00009 0.04848 -0.00037 33 2PX 0.00004 -0.00004 0.00001 0.00068 -0.00005 34 2PY -0.00021 -0.00005 -0.00003 -0.00018 0.00006 35 2PZ 0.00024 0.00007 0.00000 0.00041 -0.00002 36 3S -0.00161 -0.00319 -0.00036 -0.00778 0.00500 37 3PX 0.00032 -0.00339 0.00022 0.00587 -0.00449 38 3PY 0.00169 -0.00264 0.00018 0.00140 0.00061 39 3PZ -0.00164 0.00213 -0.00005 -0.00093 -0.00144 40 4XX 0.00005 -0.00056 -0.00005 -0.00857 -0.00041 41 4YY 0.00007 -0.00033 -0.00001 -0.00881 -0.00017 42 4ZZ 0.00006 -0.00022 0.00001 -0.00888 -0.00018 43 4XY 0.00002 -0.00044 -0.00003 0.00041 0.00001 44 4XZ -0.00003 0.00033 0.00000 -0.00027 -0.00009 45 4YZ -0.00007 0.00023 0.00000 -0.00069 0.00004 46 4 O 1S -0.00004 0.99268 0.00000 -0.00008 -0.00006 47 2S 0.00021 0.02541 0.00000 0.00071 -0.00028 48 2PX -0.00004 -0.00083 0.00000 0.00007 0.00000 49 2PY 0.00003 -0.00066 0.00000 -0.00003 0.00003 50 2PZ -0.00004 0.00054 0.00001 0.00002 -0.00005 51 3S -0.00122 0.01584 -0.00004 -0.00517 0.00125 52 3PX 0.00047 -0.00158 -0.00003 0.00127 0.00022 53 3PY 0.00004 -0.00116 -0.00004 0.00177 -0.00049 54 3PZ 0.00006 0.00090 -0.00002 -0.00139 0.00065 55 4XX 0.00006 -0.00800 0.00000 0.00032 -0.00019 56 4YY 0.00008 -0.00816 0.00000 0.00025 -0.00014 57 4ZZ 0.00008 -0.00823 0.00000 0.00035 -0.00014 58 4XY -0.00004 0.00030 0.00002 -0.00027 0.00003 59 4XZ 0.00002 -0.00023 -0.00001 0.00020 -0.00006 60 4YZ 0.00006 -0.00018 -0.00001 0.00030 -0.00016 61 5 H 1S 0.00003 -0.00002 0.00000 -0.00011 0.00022 62 2S -0.00014 -0.00039 -0.00001 0.00016 0.00293 63 6 H 1S -0.00005 -0.00006 0.00029 0.00012 -0.00013 64 2S -0.00003 -0.00017 -0.00033 0.00050 0.00003 65 7 H 1S 0.00012 0.00003 0.00027 -0.00012 -0.00013 66 2S -0.00051 0.00003 -0.00038 -0.00027 0.00026 67 8 O 1S 0.99271 0.00011 0.00000 -0.00007 -0.00009 68 2S 0.02584 0.00016 0.00000 0.00011 -0.00048 69 2PX 0.00075 -0.00007 -0.00001 0.00014 0.00012 70 2PY 0.00048 0.00000 0.00000 -0.00008 -0.00010 71 2PZ -0.00037 -0.00001 -0.00001 0.00007 0.00008 72 3S 0.01286 -0.00105 0.00011 0.00040 0.00186 73 3PX -0.00050 0.00063 0.00003 -0.00109 -0.00036 74 3PY 0.00050 -0.00007 0.00002 -0.00072 0.00073 75 3PZ -0.00063 0.00018 -0.00001 0.00071 -0.00061 76 4XX -0.00819 0.00009 0.00000 0.00004 -0.00019 77 4YY -0.00816 0.00006 0.00001 -0.00023 -0.00027 78 4ZZ -0.00816 0.00006 0.00001 -0.00030 -0.00029 79 4XY -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 80 4XZ 0.00003 0.00002 -0.00001 -0.00004 0.00003 81 4YZ 0.00000 0.00001 0.00000 0.00062 -0.00018 82 9 H 1S 0.00045 -0.00004 -0.00001 0.00026 0.00002 83 2S -0.00103 -0.00007 -0.00002 0.00014 0.00054 84 10 C 1S -0.00002 -0.00001 0.00000 -0.00011 0.00217 85 2S -0.00009 -0.00005 0.00006 -0.00038 -0.00029 86 2PX 0.00003 0.00002 0.00000 -0.00022 0.00005 87 2PY -0.00001 -0.00002 0.00005 0.00006 -0.00001 88 2PZ 0.00000 -0.00002 0.00003 0.00001 0.00000 89 3S 0.00053 0.00058 -0.00036 0.00118 0.00595 90 3PX 0.00014 -0.00003 -0.00011 0.00134 0.00114 91 3PY 0.00002 -0.00039 0.00006 -0.00030 -0.00187 92 3PZ 0.00001 -0.00004 0.00005 -0.00011 -0.00155 93 4XX 0.00001 -0.00001 -0.00001 -0.00006 -0.00020 94 4YY -0.00003 0.00003 -0.00006 -0.00011 -0.00017 95 4ZZ -0.00004 -0.00002 -0.00002 -0.00010 -0.00030 96 4XY -0.00002 0.00001 0.00001 -0.00007 0.00000 97 4XZ 0.00000 -0.00001 0.00001 -0.00004 0.00008 98 4YZ -0.00002 0.00003 -0.00002 0.00003 -0.00015 99 11 H 1S -0.00003 -0.00002 0.00000 0.00005 -0.00021 100 2S -0.00002 -0.00007 0.00001 0.00070 -0.00016 101 12 H 1S -0.00003 -0.00003 0.00002 -0.00016 -0.00017 102 2S -0.00011 0.00022 0.00004 -0.00026 -0.00007 103 13 H 1S 0.00003 -0.00001 0.00000 -0.00017 -0.00027 104 2S -0.00018 -0.00020 0.00004 -0.00005 -0.00013 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18956 -1.10603 -1.01534 -0.89475 -0.75146 1 1 N 1S -0.00006 -0.00713 0.00233 -0.17073 0.09610 2 2S -0.00022 0.01533 -0.00396 0.35386 -0.20291 3 2PX 0.00003 0.00432 0.00008 -0.02430 0.06822 4 2PY -0.00007 0.00497 0.00036 0.06948 0.03956 5 2PZ -0.00005 0.00382 -0.00230 0.06234 -0.03656 6 3S 0.00103 0.00718 0.00363 0.35543 -0.24259 7 3PX -0.00003 -0.00002 -0.00861 -0.01580 0.03036 8 3PY 0.00026 0.00064 0.00365 0.02913 0.00984 9 3PZ 0.00012 -0.00007 -0.00030 0.03238 -0.02324 10 4XX -0.00015 0.00076 -0.00065 0.00306 -0.00414 11 4YY -0.00010 0.00058 0.00095 0.00089 0.00987 12 4ZZ -0.00012 0.00028 0.00013 -0.00146 -0.00149 13 4XY 0.00003 0.00047 -0.00048 0.00302 0.00296 14 4XZ -0.00006 0.00073 -0.00071 0.00521 -0.00152 15 4YZ 0.00003 0.00007 0.00038 -0.00542 0.00795 16 2 C 1S -0.00240 -0.01781 -0.00543 -0.11051 -0.09993 17 2S -0.00017 0.03265 0.01033 0.21156 0.19666 18 2PX -0.00001 0.02319 0.00988 -0.03546 0.04490 19 2PY -0.00003 -0.00553 0.00829 -0.07845 0.10791 20 2PZ -0.00011 0.00659 -0.00598 0.00414 0.05181 21 3S 0.00263 0.00715 -0.00456 0.13415 0.18047 22 3PX -0.00133 -0.00312 0.01103 -0.00491 0.00350 23 3PY 0.00162 -0.00297 0.01639 0.00034 0.02303 24 3PZ 0.00126 0.00173 -0.01731 0.00410 0.01745 25 4XX -0.00022 0.00631 0.00394 -0.00424 -0.00138 26 4YY -0.00021 -0.00041 -0.00111 0.00946 -0.01062 27 4ZZ -0.00021 -0.00075 -0.00074 -0.00594 0.00445 28 4XY 0.00008 -0.00079 0.00191 0.00853 -0.01001 29 4XZ 0.00006 0.00220 -0.00158 0.00061 -0.00163 30 4YZ -0.00015 -0.00042 0.00042 0.00009 0.00343 31 3 C 1S -0.00005 -0.11664 -0.05637 -0.01656 -0.04504 32 2S -0.00039 0.22724 0.11133 0.03411 0.09609 33 2PX 0.00017 0.08595 0.11035 -0.07396 -0.12085 34 2PY -0.00004 -0.01750 0.15552 -0.00683 0.00054 35 2PZ -0.00002 0.03426 -0.13809 -0.00894 0.01295 36 3S 0.00249 0.05255 0.02907 0.02282 0.06258 37 3PX -0.00090 -0.02515 -0.02512 -0.00748 -0.02114 38 3PY -0.00011 0.00444 -0.02729 -0.00192 0.00583 39 3PZ 0.00044 -0.00755 0.02436 -0.00143 0.00096 40 4XX -0.00007 -0.00629 0.00892 0.00648 0.00282 41 4YY -0.00012 -0.00296 -0.00934 -0.00236 -0.00406 42 4ZZ -0.00010 -0.00345 -0.01569 -0.00220 -0.00309 43 4XY -0.00003 0.00478 0.02129 -0.00007 -0.00474 44 4XZ -0.00001 -0.00220 -0.01783 0.00190 0.00185 45 4YZ -0.00003 -0.01965 0.00279 0.00195 0.00030 46 4 O 1S 0.00003 -0.10040 -0.17056 0.01613 0.02869 47 2S 0.00013 0.21675 0.36592 -0.03500 -0.06380 48 2PX -0.00005 -0.06311 -0.10197 -0.00062 -0.01768 49 2PY 0.00002 -0.05728 -0.06852 0.00841 0.01313 50 2PZ 0.00003 0.04777 0.05263 -0.00903 -0.00685 51 3S -0.00054 0.19767 0.37295 -0.03697 -0.07382 52 3PX 0.00033 -0.01756 -0.03923 -0.00085 -0.00966 53 3PY -0.00005 -0.02481 -0.02415 0.00277 0.00330 54 3PZ -0.00017 0.02227 0.01827 -0.00328 -0.00219 55 4XX 0.00004 -0.00083 -0.00034 0.00152 0.00384 56 4YY 0.00012 0.00046 -0.00512 -0.00005 -0.00030 57 4ZZ 0.00010 -0.00119 -0.00697 0.00003 0.00036 58 4XY 0.00001 0.00614 0.00699 -0.00023 0.00047 59 4XZ 0.00004 -0.00567 -0.00572 0.00048 -0.00077 60 4YZ -0.00001 -0.00438 -0.00214 0.00099 0.00068 61 5 H 1S -0.00014 0.00640 0.00433 0.04742 0.06322 62 2S 0.00014 -0.00126 -0.00384 0.00307 0.01056 63 6 H 1S -0.00009 0.00237 -0.00207 0.10871 -0.08911 64 2S -0.00021 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0.99292 -0.00384 -0.00093 -0.04014 -0.13676 85 2S 0.05009 0.00650 0.00225 0.07640 0.26013 86 2PX 0.00007 0.00328 0.00169 0.01092 0.02753 87 2PY -0.00004 -0.00299 0.00037 -0.02840 -0.01451 88 2PZ -0.00002 -0.00202 -0.00165 -0.02296 -0.02560 89 3S -0.01701 0.00376 0.00421 0.04301 0.22912 90 3PX -0.00067 0.00232 -0.00590 0.00068 0.00545 91 3PY 0.00056 0.00104 -0.00766 -0.00149 0.00506 92 3PZ 0.00057 -0.00080 0.00041 -0.00124 0.00045 93 4XX -0.00913 0.00003 -0.00011 0.00014 0.00106 94 4YY -0.00913 0.00003 0.00036 0.00196 -0.00075 95 4ZZ -0.00916 0.00002 0.00014 0.00177 0.00017 96 4XY 0.00004 -0.00044 0.00024 -0.00196 -0.00111 97 4XZ 0.00006 -0.00037 -0.00008 -0.00167 -0.00151 98 4YZ -0.00007 0.00032 0.00048 0.00327 0.00042 99 11 H 1S -0.00007 0.00090 -0.00019 0.01959 0.07860 100 2S 0.00254 0.00072 -0.00257 0.00536 0.01513 101 12 H 1S -0.00002 0.00128 0.00093 0.01585 0.08601 102 2S 0.00276 -0.00102 0.00777 -0.00052 0.01476 103 13 H 1S -0.00003 0.00188 0.00027 0.01976 0.08114 104 2S 0.00281 0.00120 -0.00537 0.00455 0.01422 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67017 -0.59871 -0.50743 -0.48501 -0.46733 1 1 N 1S -0.02376 0.02063 -0.00254 0.01215 -0.00533 2 2S 0.05007 -0.04488 0.00310 -0.02494 0.01413 3 2PX -0.08549 0.04498 0.17669 0.14762 0.25614 4 2PY -0.03218 0.11697 -0.14388 0.17144 0.07033 5 2PZ 0.01543 -0.08109 0.21299 -0.01176 0.09097 6 3S 0.06999 -0.06203 0.01708 -0.05326 0.01386 7 3PX -0.03478 0.02263 0.08490 0.08530 0.12345 8 3PY -0.00588 0.05098 -0.06198 0.08224 0.02433 9 3PZ 0.00934 -0.03945 0.10267 -0.01056 0.04486 10 4XX 0.00139 -0.00311 -0.01415 -0.00973 -0.01754 11 4YY -0.00403 0.01155 -0.00599 0.01096 0.00623 12 4ZZ 0.00089 -0.00846 0.01930 -0.00312 0.00708 13 4XY -0.00544 0.00238 0.00824 0.00184 0.00658 14 4XZ -0.00212 0.00003 0.00166 0.00340 0.00224 15 4YZ -0.00201 0.00335 -0.00336 0.00813 0.00254 16 2 C 1S 0.05582 -0.09882 0.00545 -0.02436 -0.00562 17 2S -0.11650 0.20497 -0.01300 0.05117 0.00569 18 2PX -0.15147 -0.01886 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0.00000 0.00000 0.00002 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00146 -0.00021 94 4YY 0.00000 0.00000 0.00000 -0.00141 -0.00099 95 4ZZ 0.00000 0.00000 0.00000 -0.00139 -0.00162 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 0.00000 0.00000 0.00000 -0.00171 0.02788 100 2S 0.00000 0.00000 0.00002 -0.00067 0.01135 101 12 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02743 102 2S 0.00000 0.00000 -0.00003 -0.00036 0.00863 103 13 H 1S 0.00000 0.00000 0.00000 -0.00171 0.02753 104 2S 0.00000 -0.00001 -0.00017 -0.00049 0.00940 86 87 88 89 90 86 2PX 0.39644 87 2PY 0.00000 0.39987 88 2PZ 0.00000 0.00000 0.39364 89 3S 0.00000 0.00000 0.00000 0.34939 90 3PX 0.10847 0.00000 0.00000 0.00000 0.09700 91 3PY 0.00000 0.10711 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10669 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00107 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00069 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 0.08987 0.00147 0.00494 0.03486 0.05918 100 2S 0.05658 0.00111 0.00283 0.00673 0.05902 101 12 H 1S 0.01893 0.07810 0.00002 0.03250 0.01222 102 2S 0.01063 0.04900 0.00007 -0.00798 0.00896 103 13 H 1S 0.00052 0.01671 0.07940 0.03741 0.00034 104 2S 0.00025 0.00944 0.04990 0.00653 0.00018 91 92 93 94 95 91 3PY 0.09173 92 3PZ 0.00000 0.09287 93 4XX 0.00000 0.00000 0.00162 94 4YY 0.00000 0.00000 -0.00011 0.00122 95 4ZZ 0.00000 0.00000 -0.00023 -0.00011 0.00157 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 0.00092 0.00330 0.00652 -0.00086 -0.00091 100 2S 0.00106 0.00273 0.00575 -0.00206 -0.00224 101 12 H 1S 0.05230 0.00004 -0.00053 0.00461 -0.00091 102 2S 0.04929 0.00014 -0.00108 0.00452 -0.00225 103 13 H 1S 0.01164 0.05225 -0.00089 -0.00072 0.00500 104 2S 0.01023 0.05108 -0.00245 -0.00131 0.00493 96 97 98 99 100 96 4XY 0.00076 97 4XZ 0.00000 0.00035 98 4YZ 0.00000 0.00000 0.00078 99 11 H 1S 0.00026 0.00067 0.00002 0.21169 100 2S 0.00006 0.00012 0.00000 0.10661 0.13990 101 12 H 1S 0.00251 0.00000 0.00000 -0.00040 -0.00577 102 2S 0.00052 0.00000 0.00000 -0.00588 -0.01418 103 13 H 1S 0.00000 0.00006 0.00223 -0.00042 -0.00632 104 2S 0.00000 0.00001 0.00043 -0.00624 -0.01644 101 102 103 104 101 12 H 1S 0.21085 102 2S 0.10386 0.14184 103 13 H 1S -0.00042 -0.00584 0.21093 104 2S -0.00577 -0.01360 0.10404 0.13898 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.78768 3 2PX 0.80551 4 2PY 0.79819 5 2PZ 0.89160 6 3S 0.89169 7 3PX 0.45768 8 3PY 0.46545 9 3PZ 0.59510 10 4XX 0.01452 11 4YY -0.00256 12 4ZZ 0.00111 13 4XY 0.00298 14 4XZ 0.00071 15 4YZ 0.00734 16 2 C 1S 1.99238 17 2S 0.68634 18 2PX 0.67716 19 2PY 0.66422 20 2PZ 0.73491 21 3S 0.55180 22 3PX 0.22885 23 3PY 0.19429 24 3PZ 0.28208 25 4XX -0.00033 26 4YY 0.00303 27 4ZZ 0.00366 28 4XY 0.01017 29 4XZ 0.00457 30 4YZ 0.01578 31 3 C 1S 1.99214 32 2S 0.73755 33 2PX 0.76972 34 2PY 0.57743 35 2PZ 0.57081 36 3S 0.28047 37 3PX 0.11247 38 3PY 0.13244 39 3PZ 0.15630 40 4XX 0.01821 41 4YY -0.00265 42 4ZZ -0.00461 43 4XY 0.01984 44 4XZ 0.02025 45 4YZ 0.02331 46 4 O 1S 1.99247 47 2S 0.90454 48 2PX 1.00623 49 2PY 0.92197 50 2PZ 0.94876 51 3S 1.03325 52 3PX 0.53580 53 3PY 0.54999 54 3PZ 0.57529 55 4XX -0.00764 56 4YY -0.00698 57 4ZZ -0.00913 58 4XY 0.00744 59 4XZ 0.00679 60 4YZ 0.00371 61 5 H 1S 0.53293 62 2S 0.29713 63 6 H 1S 0.51159 64 2S 0.18893 65 7 H 1S 0.50795 66 2S 0.18153 67 8 O 1S 1.99237 68 2S 0.90579 69 2PX 0.91693 70 2PY 1.01948 71 2PZ 0.99406 72 3S 0.96685 73 3PX 0.52000 74 3PY 0.62604 75 3PZ 0.60409 76 4XX 0.02543 77 4YY -0.00502 78 4ZZ -0.00291 79 4XY 0.00201 80 4XZ 0.00206 81 4YZ 0.00609 82 9 H 1S 0.46294 83 2S 0.12600 84 10 C 1S 1.99192 85 2S 0.67863 86 2PX 0.70773 87 2PY 0.71104 88 2PZ 0.70259 89 3S 0.64208 90 3PX 0.34970 91 3PY 0.33347 92 3PZ 0.31766 93 4XX 0.00638 94 4YY 0.00286 95 4ZZ 0.00315 96 4XY 0.00576 97 4XZ 0.00290 98 4YZ 0.00634 99 11 H 1S 0.52576 100 2S 0.32492 101 12 H 1S 0.52385 102 2S 0.31328 103 13 H 1S 0.52488 104 2S 0.31889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928450 0.303071 -0.033963 0.001471 -0.041270 0.307119 2 C 0.303071 5.006092 0.333297 -0.067513 0.380491 -0.035765 3 C -0.033963 0.333297 4.345665 0.585057 -0.040638 0.005479 4 O 0.001471 -0.067513 0.585057 8.015870 0.002520 -0.000097 5 H -0.041270 0.380491 -0.040638 0.002520 0.569520 -0.004195 6 H 0.307119 -0.035765 0.005479 -0.000097 -0.004195 0.456997 7 H 0.306075 -0.034707 -0.011304 0.000082 0.006205 -0.029842 8 O -0.000173 -0.097986 0.265257 -0.087594 0.003406 0.000054 9 H -0.000452 0.010882 -0.006106 0.011917 -0.000303 0.000029 10 C -0.063513 0.336295 -0.036231 -0.000547 -0.046361 -0.003491 11 H -0.001788 -0.029399 0.004212 -0.000063 -0.004425 0.004454 12 H 0.005061 -0.024172 0.000563 0.001440 0.000007 0.000009 13 H -0.001237 -0.031671 -0.007603 -0.000050 0.005105 -0.000240 7 8 9 10 11 12 1 N 0.306075 -0.000173 -0.000452 -0.063513 -0.001788 0.005061 2 C -0.034707 -0.097986 0.010882 0.336295 -0.029399 -0.024172 3 C -0.011304 0.265257 -0.006106 -0.036231 0.004212 0.000563 4 O 0.000082 -0.087594 0.011917 -0.000547 -0.000063 0.001440 5 H 0.006205 0.003406 -0.000303 -0.046361 -0.004425 0.000007 6 H -0.029842 0.000054 0.000029 -0.003491 0.004454 0.000009 7 H 0.442011 0.009750 -0.000303 -0.002877 -0.000253 0.000006 8 O 0.009750 8.260978 0.216013 -0.000584 -0.000038 0.000051 9 H -0.000303 0.216013 0.357909 -0.000448 0.000016 -0.000031 10 C -0.002877 -0.000584 -0.000448 5.197569 0.368814 0.345656 11 H -0.000253 -0.000038 0.000016 0.368814 0.564806 -0.026236 12 H 0.000006 0.000051 -0.000031 0.345656 -0.026236 0.560408 13 H 0.004639 0.004141 -0.000184 0.367929 -0.029425 -0.025628 13 1 N -0.001237 2 C -0.031671 3 C -0.007603 4 O -0.000050 5 H 0.005105 6 H -0.000240 7 H 0.004639 8 O 0.004141 9 H -0.000184 10 C 0.367929 11 H -0.029425 12 H -0.025628 13 H 0.557996 Mulliken atomic charges: 1 1 N -0.708852 2 C -0.048915 3 C 0.596314 4 O -0.462491 5 H 0.169939 6 H 0.299490 7 H 0.310518 8 O -0.573275 9 H 0.411062 10 C -0.462212 11 H 0.149327 12 H 0.162866 13 H 0.156229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.098844 2 C 0.121024 3 C 0.596314 4 O -0.462491 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.162213 9 H 0.000000 10 C 0.006210 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.454864 2 C 0.295175 3 C 1.025466 4 O -0.690843 5 H -0.034396 6 H 0.131668 7 H 0.153586 8 O -0.669645 9 H 0.280826 10 C 0.014283 11 H -0.025624 12 H -0.015486 13 H -0.010148 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.169610 2 C 0.260780 3 C 1.025466 4 O -0.690843 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.388819 9 H 0.000000 10 C -0.036975 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.7579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7167 Y= -0.2523 Z= 1.9060 Tot= 2.5775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4925 YY= -37.6837 ZZ= -36.9734 XY= -3.2796 XZ= 3.6713 YZ= -1.3821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8907 YY= -2.3005 ZZ= -1.5902 XY= -3.2796 XZ= 3.6713 YZ= -1.3821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4877 YYY= -1.2618 ZZZ= 2.1903 XYY= 1.3568 XXY= -13.6219 XXZ= 7.5468 XZZ= 3.3819 YZZ= 0.1067 YYZ= 5.3395 XYZ= 2.4956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.9309 YYYY= -203.0554 ZZZZ= -125.1665 XXXY= -8.5639 XXXZ= 31.8857 YYYX= 2.5894 YYYZ= -11.6168 ZZZX= 5.3051 ZZZY= -8.7848 XXYY= -91.0559 XXZZ= -78.2928 YYZZ= -58.9015 XXYZ= -4.0236 YYXZ= 0.3324 ZZXY= -3.1626 N-N= 2.488117997856D+02 E-N=-1.254600886805D+03 KE= 3.208367842776D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19895 29.02612 2 (A)--O -19.13961 29.02648 3 (A)--O -14.32091 21.95951 4 (A)--O -10.31929 15.88749 5 (A)--O -10.23213 15.88866 6 (A)--O -10.18956 15.88203 7 (A)--O -1.10603 2.48788 8 (A)--O -1.01534 2.83954 9 (A)--O -0.89475 1.72830 10 (A)--O -0.75146 1.55824 11 (A)--O -0.67017 1.60933 12 (A)--O -0.59871 1.65572 13 (A)--O -0.50743 1.47819 14 (A)--O -0.48501 2.08094 15 (A)--O -0.46733 1.76078 16 (A)--O -0.45384 1.50673 17 (A)--O -0.42919 1.34800 18 (A)--O -0.41436 1.50526 19 (A)--O -0.40116 1.71346 20 (A)--O -0.37685 1.76496 21 (A)--O -0.36394 1.24223 22 (A)--O -0.31916 2.34760 23 (A)--O -0.27702 2.31837 24 (A)--O -0.24131 1.80258 25 (A)--V 0.00914 2.18086 26 (A)--V 0.06178 1.19114 27 (A)--V 0.09343 1.16727 28 (A)--V 0.13170 1.01458 29 (A)--V 0.13731 1.14323 30 (A)--V 0.15561 1.03204 31 (A)--V 0.17251 1.07554 32 (A)--V 0.18110 1.15212 33 (A)--V 0.20518 1.80027 34 (A)--V 0.21658 2.21512 35 (A)--V 0.27094 1.91362 36 (A)--V 0.31718 2.34865 37 (A)--V 0.36397 2.06514 38 (A)--V 0.51159 1.96348 39 (A)--V 0.54291 2.04011 40 (A)--V 0.54517 1.85813 41 (A)--V 0.56378 2.05398 42 (A)--V 0.60416 2.40117 43 (A)--V 0.63835 2.30131 44 (A)--V 0.65626 2.82601 45 (A)--V 0.69974 2.77460 46 (A)--V 0.71724 2.38595 47 (A)--V 0.75890 2.31885 48 (A)--V 0.77273 2.58079 49 (A)--V 0.78426 3.01282 50 (A)--V 0.81666 2.48409 51 (A)--V 0.84680 2.52650 52 (A)--V 0.87380 2.66505 53 (A)--V 0.88781 2.56853 54 (A)--V 0.90709 2.83466 55 (A)--V 0.91116 3.04476 56 (A)--V 0.94384 2.72843 57 (A)--V 0.94576 2.98007 58 (A)--V 0.96884 2.52531 59 (A)--V 0.98800 2.97327 60 (A)--V 1.00272 2.58604 61 (A)--V 1.07000 3.12027 62 (A)--V 1.07336 3.19307 63 (A)--V 1.17120 2.52405 64 (A)--V 1.23111 2.67944 65 (A)--V 1.36763 2.49661 66 (A)--V 1.37940 2.54556 67 (A)--V 1.40574 2.66102 68 (A)--V 1.48571 2.68214 69 (A)--V 1.51219 2.97574 70 (A)--V 1.62433 2.81704 71 (A)--V 1.68767 2.79586 72 (A)--V 1.71118 2.98978 73 (A)--V 1.74654 3.01138 74 (A)--V 1.77094 3.34336 75 (A)--V 1.80310 3.16621 76 (A)--V 1.82147 2.97915 77 (A)--V 1.84919 3.05132 78 (A)--V 1.88832 3.31436 79 (A)--V 1.93586 3.28576 80 (A)--V 1.98494 3.24008 81 (A)--V 2.03189 3.44279 82 (A)--V 2.05506 3.45714 83 (A)--V 2.10735 3.49714 84 (A)--V 2.14924 3.47314 85 (A)--V 2.19039 3.58266 86 (A)--V 2.26593 3.63471 87 (A)--V 2.32932 3.75364 88 (A)--V 2.37430 3.71005 89 (A)--V 2.41194 3.81753 90 (A)--V 2.46733 3.98366 91 (A)--V 2.53070 3.88085 92 (A)--V 2.60791 4.31493 93 (A)--V 2.66759 4.15464 94 (A)--V 2.70823 4.22415 95 (A)--V 2.77270 4.73377 96 (A)--V 2.83687 4.58390 97 (A)--V 2.97798 5.15832 98 (A)--V 3.08813 4.71612 99 (A)--V 3.76866 9.91984 100 (A)--V 3.83798 10.52599 101 (A)--V 4.11552 10.41616 102 (A)--V 4.20472 10.51780 103 (A)--V 4.36243 10.78309 104 (A)--V 4.60346 10.66129 Total kinetic energy from orbitals= 3.208367842776D+02 Exact polarizability: 49.481 1.298 42.805 0.992 -4.167 38.608 Approx polarizability: 64.863 5.895 61.356 -1.129 -10.691 56.768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000546 0.000006170 -0.000002086 2 6 0.000002720 -0.000001050 0.000021449 3 6 -0.000009868 -0.000008006 -0.000027315 4 8 -0.000000118 0.000005124 0.000009155 5 1 0.000002930 0.000007175 0.000000850 6 1 -0.000004430 -0.000008772 -0.000000789 7 1 0.000003264 -0.000002922 0.000000179 8 8 -0.000002924 0.000004801 -0.000002900 9 1 0.000008728 0.000003360 0.000000661 10 6 -0.000006893 -0.000008391 0.000004091 11 1 0.000002823 0.000001361 -0.000001340 12 1 0.000002215 0.000000162 -0.000002523 13 1 0.000002100 0.000000987 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027315 RMS 0.000007156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) 0.000006( 14) -0.000002( 27) 2 C 0.000003( 2) -0.000001( 15) 0.000021( 28) 3 C -0.000010( 3) -0.000008( 16) -0.000027( 29) 4 O 0.000000( 4) 0.000005( 17) 0.000009( 30) 5 H 0.000003( 5) 0.000007( 18) 0.000001( 31) 6 H -0.000004( 6) -0.000009( 19) -0.000001( 32) 7 H 0.000003( 7) -0.000003( 20) 0.000000( 33) 8 O -0.000003( 8) 0.000005( 21) -0.000003( 34) 9 H 0.000009( 9) 0.000003( 22) 0.000001( 35) 10 C -0.000007( 10) -0.000008( 23) 0.000004( 36) 11 H 0.000003( 11) 0.000001( 24) -0.000001( 37) 12 H 0.000002( 12) 0.000000( 25) -0.000003( 38) 13 H 0.000002( 13) 0.000001( 26) 0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000027315 RMS 0.000007156 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 248.8117997856 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 248.8117997856 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) = -323.736613455 A.U. after 10 cycles Convg = 0.2643D-08 -V/T = 2.0090 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20182 -19.14226 -14.31729 -10.32124 -10.23020 Alpha occ. eigenvalues -- -10.18587 -1.10881 -1.01813 -0.89168 -0.74883 Alpha occ. eigenvalues -- -0.66925 -0.59876 -0.50630 -0.48617 -0.46711 Alpha occ. eigenvalues -- -0.45369 -0.42672 -0.41303 -0.40048 -0.37592 Alpha occ. eigenvalues -- -0.36140 -0.32200 -0.27898 -0.23845 Alpha virt. eigenvalues -- 0.00763 0.05968 0.09516 0.13478 0.14128 Alpha virt. eigenvalues -- 0.15947 0.17556 0.18553 0.20817 0.21698 Alpha virt. eigenvalues -- 0.27285 0.31615 0.36312 0.51228 0.54667 Alpha virt. eigenvalues -- 0.54769 0.56328 0.60609 0.63877 0.65452 Alpha virt. eigenvalues -- 0.70089 0.71963 0.75869 0.77375 0.78250 Alpha virt. eigenvalues -- 0.81901 0.84663 0.87799 0.88940 0.90679 Alpha virt. eigenvalues -- 0.91290 0.94659 0.94708 0.97155 0.98934 Alpha virt. eigenvalues -- 1.00357 1.06709 1.07016 1.17173 1.23133 Alpha virt. eigenvalues -- 1.36862 1.37844 1.40477 1.48699 1.51304 Alpha virt. eigenvalues -- 1.62437 1.68655 1.71278 1.74534 1.76978 Alpha virt. eigenvalues -- 1.80195 1.81964 1.84805 1.88759 1.93731 Alpha virt. eigenvalues -- 1.98690 2.03384 2.05551 2.10876 2.15125 Alpha virt. eigenvalues -- 2.19285 2.26754 2.32919 2.37540 2.41351 Alpha virt. eigenvalues -- 2.46723 2.53225 2.60805 2.66683 2.70917 Alpha virt. eigenvalues -- 2.77238 2.83551 2.97493 3.08622 3.77159 Alpha virt. eigenvalues -- 3.83571 4.11366 4.20658 4.36232 4.60449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928299 0.303767 -0.034237 0.001500 -0.041399 0.309021 2 C 0.303767 5.002342 0.333994 -0.067636 0.381053 -0.035114 3 C -0.034237 0.333994 4.349842 0.583858 -0.041484 0.005446 4 O 0.001500 -0.067636 0.583858 8.023520 0.002352 -0.000095 5 H -0.041399 0.381053 -0.041484 0.002352 0.569122 -0.004129 6 H 0.309021 -0.035114 0.005446 -0.000095 -0.004129 0.447495 7 H 0.306145 -0.034603 -0.011554 0.000078 0.006207 -0.029462 8 O -0.000249 -0.096837 0.264531 -0.087709 0.003414 0.000053 9 H -0.000470 0.011000 -0.006086 0.012262 -0.000308 0.000029 10 C -0.063451 0.336101 -0.036088 -0.000520 -0.046170 -0.003300 11 H -0.001777 -0.028897 0.004185 -0.000062 -0.004361 0.004282 12 H 0.005082 -0.024554 0.000541 0.001413 -0.000038 0.000007 13 H -0.001267 -0.031764 -0.007742 -0.000051 0.005108 -0.000240 7 8 9 10 11 12 1 N 0.306145 -0.000249 -0.000470 -0.063451 -0.001777 0.005082 2 C -0.034603 -0.096837 0.011000 0.336101 -0.028897 -0.024554 3 C -0.011554 0.264531 -0.006086 -0.036088 0.004185 0.000541 4 O 0.000078 -0.087709 0.012262 -0.000520 -0.000062 0.001413 5 H 0.006207 0.003414 -0.000308 -0.046170 -0.004361 -0.000038 6 H -0.029462 0.000053 0.000029 -0.003300 0.004282 0.000007 7 H 0.441754 0.009607 -0.000300 -0.002880 -0.000254 0.000005 8 O 0.009607 8.260588 0.213953 -0.000615 -0.000036 0.000056 9 H -0.000300 0.213953 0.365185 -0.000471 0.000016 -0.000031 10 C -0.002880 -0.000615 -0.000471 5.195991 0.371168 0.344803 11 H -0.000254 -0.000036 0.000016 0.371168 0.551340 -0.025796 12 H 0.000005 0.000056 -0.000031 0.344803 -0.025796 0.564995 13 H 0.004604 0.004082 -0.000183 0.367873 -0.028588 -0.026075 13 1 N -0.001267 2 C -0.031764 3 C -0.007742 4 O -0.000051 5 H 0.005108 6 H -0.000240 7 H 0.004604 8 O 0.004082 9 H -0.000183 10 C 0.367873 11 H -0.028588 12 H -0.026075 13 H 0.558104 Mulliken atomic charges: 1 1 N -0.710964 2 C -0.048852 3 C 0.594792 4 O -0.468910 5 H 0.170633 6 H 0.306007 7 H 0.310652 8 O -0.570837 9 H 0.405407 10 C -0.462439 11 H 0.158777 12 H 0.159592 13 H 0.156140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.094305 2 C 0.121781 3 C 0.594792 4 O -0.468910 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.165430 9 H 0.000000 10 C 0.012071 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.458397 2 C 0.294738 3 C 1.026667 4 O -0.698993 5 H -0.034036 6 H 0.139904 7 H 0.153744 8 O -0.664586 9 H 0.273108 10 C 0.012891 11 H -0.017360 12 H -0.017736 13 H -0.009944 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.164749 2 C 0.260702 3 C 1.026667 4 O -0.698993 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.391478 9 H 0.000000 10 C -0.032148 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.6584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9542 Y= -0.2584 Z= 1.9012 Tot= 2.7387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3594 YY= -37.6773 ZZ= -36.9789 XY= -3.3122 XZ= 3.6798 YZ= -1.3441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9791 YY= -2.3388 ZZ= -1.6404 XY= -3.3122 XZ= 3.6798 YZ= -1.3441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8846 YYY= -1.3225 ZZZ= 2.1743 XYY= 1.0238 XXY= -13.5241 XXZ= 7.5003 XZZ= 3.1566 YZZ= 0.1099 YYZ= 5.3172 XYZ= 2.4809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.4622 YYYY= -203.1008 ZZZZ= -125.1672 XXXY= -8.8496 XXXZ= 31.8697 YYYX= 2.5300 YYYZ= -11.5587 ZZZX= 5.2906 ZZZY= -8.7095 XXYY= -90.6383 XXZZ= -78.2408 YYZZ= -58.8921 XXYZ= -3.6490 YYXZ= 0.3173 ZZXY= -3.1583 N-N= 2.488117997856D+02 E-N=-1.254623295482D+03 KE= 3.208386979860D+02 Exact polarizability: 49.419 1.251 42.829 1.005 -4.172 38.611 Approx polarizability: 64.745 5.804 61.369 -1.091 -10.663 56.757 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000578146 0.000070716 -0.000055417 2 6 -0.000218753 -0.000233212 0.000050837 3 6 -0.002427116 -0.000135761 -0.000164033 4 8 0.001764304 0.000235213 -0.000040047 5 1 -0.000030345 0.000031720 0.000000569 6 1 0.000063365 -0.000107730 -0.000084223 7 1 -0.000380303 0.000056415 0.000046579 8 8 0.000881726 -0.000217591 0.000226256 9 1 -0.000321351 0.000143522 -0.000084633 10 6 -0.000021272 0.000109999 0.000086150 11 1 0.000285192 -0.000052847 0.000047243 12 1 -0.000062156 0.000120370 -0.000011946 13 1 -0.000111437 -0.000020815 -0.000017335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427116 RMS 0.000528003 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 248.8117997856 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 248.8117997856 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) = -323.734060853 A.U. after 10 cycles Convg = 0.2708D-08 -V/T = 2.0090 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 43.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19610 -19.13699 -14.32455 -10.31735 -10.23408 Alpha occ. eigenvalues -- -10.19328 -1.10326 -1.01257 -0.89785 -0.75416 Alpha occ. eigenvalues -- -0.67119 -0.59862 -0.50874 -0.48441 -0.46716 Alpha occ. eigenvalues -- -0.45409 -0.43180 -0.41588 -0.40156 -0.37743 Alpha occ. eigenvalues -- -0.36646 -0.31632 -0.27518 -0.24405 Alpha virt. eigenvalues -- 0.01061 0.06206 0.09322 0.12859 0.13327 Alpha virt. eigenvalues -- 0.15185 0.16955 0.17649 0.20229 0.21623 Alpha virt. eigenvalues -- 0.26905 0.31826 0.36485 0.51082 0.53908 Alpha virt. eigenvalues -- 0.54244 0.56445 0.60219 0.63785 0.65798 Alpha virt. eigenvalues -- 0.69859 0.71483 0.75893 0.77163 0.78619 Alpha virt. eigenvalues -- 0.81416 0.84697 0.86966 0.88581 0.90595 Alpha virt. eigenvalues -- 0.91092 0.94104 0.94448 0.96614 0.98709 Alpha virt. eigenvalues -- 1.00202 1.07293 1.07658 1.17068 1.23090 Alpha virt. eigenvalues -- 1.36654 1.38021 1.40678 1.48451 1.51135 Alpha virt. eigenvalues -- 1.62426 1.68879 1.70945 1.74780 1.77205 Alpha virt. eigenvalues -- 1.80424 1.82329 1.85034 1.88906 1.93438 Alpha virt. eigenvalues -- 1.98295 2.02993 2.05463 2.10597 2.14716 Alpha virt. eigenvalues -- 2.18800 2.26427 2.32940 2.37317 2.41036 Alpha virt. eigenvalues -- 2.46748 2.52914 2.60774 2.66829 2.70736 Alpha virt. eigenvalues -- 2.77306 2.83825 2.98103 3.09004 3.76563 Alpha virt. eigenvalues -- 3.84031 4.11728 4.20287 4.36255 4.60244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928796 0.302292 -0.033667 0.001442 -0.041145 0.305040 2 C 0.302292 5.010308 0.332330 -0.067376 0.379918 -0.036420 3 C -0.033667 0.332330 4.341848 0.586147 -0.039784 0.005509 4 O 0.001442 -0.067376 0.586147 8.008279 0.002687 -0.000098 5 H -0.041145 0.379918 -0.039784 0.002687 0.569918 -0.004262 6 H 0.305040 -0.036420 0.005509 -0.000098 -0.004262 0.466754 7 H 0.305987 -0.034806 -0.011052 0.000086 0.006202 -0.030219 8 O -0.000099 -0.099129 0.265974 -0.087482 0.003398 0.000055 9 H -0.000435 0.010762 -0.006129 0.011577 -0.000298 0.000029 10 C -0.063566 0.336384 -0.036352 -0.000575 -0.046556 -0.003692 11 H -0.001801 -0.029897 0.004235 -0.000065 -0.004491 0.004634 12 H 0.005041 -0.023794 0.000590 0.001466 0.000050 0.000011 13 H -0.001208 -0.031579 -0.007463 -0.000050 0.005102 -0.000240 7 8 9 10 11 12 1 N 0.305987 -0.000099 -0.000435 -0.063566 -0.001801 0.005041 2 C -0.034806 -0.099129 0.010762 0.336384 -0.029897 -0.023794 3 C -0.011052 0.265974 -0.006129 -0.036352 0.004235 0.000590 4 O 0.000086 -0.087482 0.011577 -0.000575 -0.000065 0.001466 5 H 0.006202 0.003398 -0.000298 -0.046556 -0.004491 0.000050 6 H -0.030219 0.000055 0.000029 -0.003692 0.004634 0.000011 7 H 0.442268 0.009900 -0.000307 -0.002877 -0.000251 0.000008 8 O 0.009900 8.261425 0.217961 -0.000556 -0.000041 0.000047 9 H -0.000307 0.217961 0.350827 -0.000425 0.000016 -0.000031 10 C -0.002877 -0.000556 -0.000425 5.199478 0.366199 0.346486 11 H -0.000251 -0.000041 0.000016 0.366199 0.578607 -0.026677 12 H 0.000008 0.000047 -0.000031 0.346486 -0.026677 0.555836 13 H 0.004674 0.004203 -0.000185 0.367990 -0.030271 -0.025184 13 1 N -0.001208 2 C -0.031579 3 C -0.007463 4 O -0.000050 5 H 0.005102 6 H -0.000240 7 H 0.004674 8 O 0.004203 9 H -0.000185 10 C 0.367990 11 H -0.030271 12 H -0.025184 13 H 0.557873 Mulliken atomic charges: 1 1 N -0.706675 2 C -0.048991 3 C 0.597816 4 O -0.456037 5 H 0.169261 6 H 0.292902 7 H 0.310388 8 O -0.575656 9 H 0.416639 10 C -0.461939 11 H 0.139804 12 H 0.166152 13 H 0.156338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103385 2 C 0.120270 3 C 0.597816 4 O -0.456037 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.159018 9 H 0.000000 10 C 0.000354 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.451178 2 C 0.295536 3 C 1.024165 4 O -0.682579 5 H -0.034749 6 H 0.123297 7 H 0.153448 8 O -0.674568 9 H 0.288404 10 C 0.015707 11 H -0.033936 12 H -0.013215 13 H -0.010331 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.174433 2 C 0.260787 3 C 1.024165 4 O -0.682579 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.386164 9 H 0.000000 10 C -0.041776 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.8607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4789 Y= -0.2459 Z= 1.9107 Tot= 2.4287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6296 YY= -37.6902 ZZ= -36.9680 XY= -3.2464 XZ= 3.6616 YZ= -1.4200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7996 YY= -2.2609 ZZ= -1.5387 XY= -3.2464 XZ= 3.6616 YZ= -1.4200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0983 YYY= -1.2011 ZZZ= 2.2061 XYY= 1.6905 XXY= -13.7184 XXZ= 7.5927 XZZ= 3.6070 YZZ= 0.1040 YYZ= 5.3616 XYZ= 2.5108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.4515 YYYY= -203.0115 ZZZZ= -125.1665 XXXY= -8.2719 XXXZ= 31.8934 YYYX= 2.6508 YYYZ= -11.6744 ZZZX= 5.3169 ZZZY= -8.8599 XXYY= -91.4813 XXZZ= -78.3497 YYZZ= -58.9114 XXYZ= -4.3988 YYXZ= 0.3462 ZZXY= -3.1665 N-N= 2.488117997856D+02 E-N=-1.254578042886D+03 KE= 3.208348948202D+02 Exact polarizability: 49.560 1.343 42.784 0.980 -4.161 38.607 Approx polarizability: 65.010 5.984 61.349 -1.166 -10.719 56.784 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000555045 -0.000079060 0.000043549 2 6 0.000227178 0.000267399 -0.000050564 3 6 0.002385297 0.000090588 0.000175645 4 8 -0.001728950 -0.000210679 0.000026666 5 1 0.000040046 -0.000030593 -0.000015120 6 1 -0.000109783 0.000110330 0.000097018 7 1 0.000384642 -0.000058857 -0.000037168 8 8 -0.000912719 0.000213144 -0.000238572 9 1 0.000370828 -0.000149785 0.000084770 10 6 0.000029417 -0.000098128 -0.000059108 11 1 -0.000313359 0.000051228 -0.000053579 12 1 0.000068117 -0.000124479 0.000010183 13 1 0.000114330 0.000018893 0.000016278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385297 RMS 0.000522526 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 248.8117997856 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 248.8117997856 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) = -323.735512886 A.U. after 9 cycles Convg = 0.8109D-08 -V/T = 2.0090 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19801 -19.14016 -14.31883 -10.31966 -10.23277 Alpha occ. eigenvalues -- -10.19246 -1.10561 -1.01547 -0.89354 -0.75241 Alpha occ. eigenvalues -- -0.67108 -0.59855 -0.50652 -0.48523 -0.46693 Alpha occ. eigenvalues -- -0.45445 -0.42961 -0.41618 -0.40158 -0.37796 Alpha occ. eigenvalues -- -0.36511 -0.31907 -0.27740 -0.23972 Alpha virt. eigenvalues -- 0.00874 0.06296 0.09445 0.13211 0.13558 Alpha virt. eigenvalues -- 0.15233 0.17019 0.18102 0.20395 0.21644 Alpha virt. eigenvalues -- 0.27047 0.31696 0.36367 0.50975 0.54103 Alpha virt. eigenvalues -- 0.54333 0.56490 0.60360 0.63755 0.65610 Alpha virt. eigenvalues -- 0.69920 0.71857 0.75833 0.77327 0.78525 Alpha virt. eigenvalues -- 0.81705 0.84566 0.87187 0.88612 0.90708 Alpha virt. eigenvalues -- 0.91336 0.94179 0.94681 0.96742 0.98947 Alpha virt. eigenvalues -- 1.00265 1.06950 1.07264 1.17178 1.23125 Alpha virt. eigenvalues -- 1.36757 1.37946 1.40583 1.48607 1.51229 Alpha virt. eigenvalues -- 1.62381 1.68751 1.71056 1.74671 1.77063 Alpha virt. eigenvalues -- 1.80322 1.82098 1.84838 1.88811 1.93455 Alpha virt. eigenvalues -- 1.98510 2.03162 2.05516 2.10685 2.14910 Alpha virt. eigenvalues -- 2.18903 2.26460 2.32931 2.37432 2.41202 Alpha virt. eigenvalues -- 2.46760 2.53154 2.60786 2.66734 2.70764 Alpha virt. eigenvalues -- 2.77320 2.83709 2.97690 3.08797 3.77070 Alpha virt. eigenvalues -- 3.83898 4.11483 4.20278 4.36150 4.60279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.918771 0.306913 -0.034573 0.001464 -0.041281 0.307281 2 C 0.306913 5.004841 0.333017 -0.067649 0.379798 -0.035690 3 C -0.034573 0.333017 4.343667 0.583860 -0.040770 0.005511 4 O 0.001464 -0.067649 0.583860 8.021892 0.002579 -0.000097 5 H -0.041281 0.379798 -0.040770 0.002579 0.575165 -0.004183 6 H 0.307281 -0.035690 0.005511 -0.000097 -0.004183 0.455782 7 H 0.307414 -0.034602 -0.011258 0.000082 0.006190 -0.029535 8 O -0.000175 -0.097870 0.268404 -0.087547 0.003431 0.000058 9 H -0.000450 0.010822 -0.006203 0.011615 -0.000303 0.000028 10 C -0.063470 0.332806 -0.036195 -0.000464 -0.047675 -0.003701 11 H -0.001753 -0.029208 0.004205 -0.000065 -0.004399 0.004429 12 H 0.005131 -0.023974 0.000559 0.001462 0.000151 0.000015 13 H -0.001090 -0.031124 -0.007469 -0.000050 0.005122 -0.000240 7 8 9 10 11 12 1 N 0.307414 -0.000175 -0.000450 -0.063470 -0.001753 0.005131 2 C -0.034602 -0.097870 0.010822 0.332806 -0.029208 -0.023974 3 C -0.011258 0.268404 -0.006203 -0.036195 0.004205 0.000559 4 O 0.000082 -0.087547 0.011615 -0.000464 -0.000065 0.001462 5 H 0.006190 0.003431 -0.000303 -0.047675 -0.004399 0.000151 6 H -0.029535 0.000058 0.000028 -0.003701 0.004429 0.000015 7 H 0.436546 0.009619 -0.000296 -0.002981 -0.000250 0.000012 8 O 0.009619 8.253653 0.216812 -0.000658 -0.000038 0.000060 9 H -0.000296 0.216812 0.355902 -0.000443 0.000016 -0.000031 10 C -0.002981 -0.000658 -0.000443 5.206127 0.368267 0.342005 11 H -0.000250 -0.000038 0.000016 0.368267 0.567907 -0.027153 12 H 0.000012 0.000060 -0.000031 0.342005 -0.027153 0.573721 13 H 0.004554 0.004182 -0.000184 0.368253 -0.029189 -0.025967 13 1 N -0.001090 2 C -0.031124 3 C -0.007469 4 O -0.000050 5 H 0.005122 6 H -0.000240 7 H 0.004554 8 O 0.004182 9 H -0.000184 10 C 0.368253 11 H -0.029189 12 H -0.025967 13 H 0.554274 Mulliken atomic charges: 1 1 N -0.704183 2 C -0.048081 3 C 0.597246 4 O -0.467084 5 H 0.166175 6 H 0.300341 7 H 0.314502 8 O -0.569931 9 H 0.412715 10 C -0.461869 11 H 0.147231 12 H 0.154009 13 H 0.158927 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.089339 2 C 0.118094 3 C 0.597246 4 O -0.467084 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.157216 9 H 0.000000 10 C -0.001702 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.453320 2 C 0.297288 3 C 1.027182 4 O -0.696528 5 H -0.037478 6 H 0.133240 7 H 0.157904 8 O -0.667246 9 H 0.283297 10 C 0.015838 11 H -0.027753 12 H -0.023938 13 H -0.008486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.162176 2 C 0.259810 3 C 1.027182 4 O -0.696528 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.383949 9 H 0.000000 10 C -0.044339 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.8084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7230 Y= -0.4582 Z= 1.9259 Tot= 2.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4963 YY= -37.7523 ZZ= -36.9688 XY= -3.1944 XZ= 3.7244 YZ= -1.4048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9095 YY= -2.3465 ZZ= -1.5630 XY= -3.1944 XZ= 3.7244 YZ= -1.4048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4855 YYY= -2.1146 ZZZ= 2.2723 XYY= 1.3965 XXY= -14.0699 XXZ= 7.5944 XZZ= 3.3935 YZZ= -0.0910 YYZ= 5.2635 XYZ= 2.5075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.0461 YYYY= -203.7048 ZZZZ= -125.1552 XXXY= -8.2521 XXXZ= 32.1733 YYYX= 3.2023 YYYZ= -11.8532 ZZZX= 5.3695 ZZZY= -8.8063 XXYY= -91.1493 XXZZ= -78.2682 YYZZ= -58.9762 XXYZ= -4.0608 YYXZ= 0.5705 ZZXY= -3.0778 N-N= 2.488117997856D+02 E-N=-1.254591381092D+03 KE= 3.208361739230D+02 Exact polarizability: 49.436 1.321 42.948 0.987 -4.113 38.615 Approx polarizability: 64.785 5.927 61.589 -1.116 -10.614 56.788 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000058241 0.001280312 0.000471003 2 6 -0.000270126 -0.000944453 -0.000177040 3 6 -0.000137652 -0.001723309 0.001348070 4 8 0.000491053 0.001125502 -0.000440638 5 1 -0.000002975 0.000065055 -0.000088055 6 1 0.000036062 -0.000329292 -0.000178864 7 1 0.000155583 -0.000425147 -0.000240761 8 8 -0.000367693 0.001416747 -0.000817845 9 1 0.000062339 -0.000619016 -0.000024359 10 6 -0.000074185 0.000023166 0.000146144 11 1 -0.000078255 -0.000098949 0.000029175 12 1 0.000163179 0.000246978 0.000045695 13 1 -0.000035571 -0.000017595 -0.000072526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723309 RMS 0.000580121 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 248.8117997856 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 248.8117997856 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) = -323.735137582 A.U. after 9 cycles Convg = 0.8477D-08 -V/T = 2.0090 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19991 -19.13907 -14.32301 -10.31893 -10.23151 Alpha occ. eigenvalues -- -10.18668 -1.10647 -1.01520 -0.89600 -0.75056 Alpha occ. eigenvalues -- -0.66925 -0.59887 -0.50842 -0.48483 -0.46782 Alpha occ. eigenvalues -- -0.45328 -0.42874 -0.41261 -0.40073 -0.37562 Alpha occ. eigenvalues -- -0.36272 -0.31924 -0.27667 -0.24288 Alpha virt. eigenvalues -- 0.00954 0.06042 0.09215 0.13095 0.13921 Alpha virt. eigenvalues -- 0.15858 0.17491 0.18177 0.20646 0.21675 Alpha virt. eigenvalues -- 0.27146 0.31740 0.36427 0.51341 0.54467 Alpha virt. eigenvalues -- 0.54693 0.56276 0.60471 0.63914 0.65640 Alpha virt. eigenvalues -- 0.70009 0.71602 0.75942 0.77227 0.78332 Alpha virt. eigenvalues -- 0.81617 0.84782 0.87568 0.88950 0.90704 Alpha virt. eigenvalues -- 0.90904 0.94390 0.94663 0.97036 0.98659 Alpha virt. eigenvalues -- 1.00287 1.07054 1.07412 1.17063 1.23098 Alpha virt. eigenvalues -- 1.36767 1.37935 1.40565 1.48535 1.51209 Alpha virt. eigenvalues -- 1.62483 1.68782 1.71176 1.74640 1.77126 Alpha virt. eigenvalues -- 1.80297 1.82194 1.84998 1.88855 1.93714 Alpha virt. eigenvalues -- 1.98475 2.03218 2.05496 2.10785 2.14933 Alpha virt. eigenvalues -- 2.19175 2.26727 2.32931 2.37425 2.41188 Alpha virt. eigenvalues -- 2.46706 2.52988 2.60795 2.66784 2.70883 Alpha virt. eigenvalues -- 2.77220 2.83665 2.97907 3.08828 3.76660 Alpha virt. eigenvalues -- 3.83696 4.11620 4.20664 4.36337 4.60413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938328 0.299046 -0.033342 0.001478 -0.041258 0.306938 2 C 0.299046 5.007870 0.333495 -0.067376 0.381151 -0.035835 3 C -0.033342 0.333495 4.347896 0.586171 -0.040514 0.005449 4 O 0.001478 -0.067376 0.586171 8.009901 0.002462 -0.000097 5 H -0.041258 0.381151 -0.040514 0.002462 0.563947 -0.004207 6 H 0.306938 -0.035835 0.005449 -0.000097 -0.004207 0.458213 7 H 0.304657 -0.034807 -0.011351 0.000081 0.006219 -0.030150 8 O -0.000172 -0.098098 0.262058 -0.087638 0.003380 0.000050 9 H -0.000454 0.010943 -0.006001 0.012224 -0.000304 0.000029 10 C -0.063547 0.339525 -0.036272 -0.000629 -0.045082 -0.003280 11 H -0.001822 -0.029585 0.004220 -0.000061 -0.004452 0.004480 12 H 0.004993 -0.024337 0.000570 0.001417 -0.000129 0.000002 13 H -0.001386 -0.032214 -0.007742 -0.000051 0.005089 -0.000240 7 8 9 10 11 12 1 N 0.304657 -0.000172 -0.000454 -0.063547 -0.001822 0.004993 2 C -0.034807 -0.098098 0.010943 0.339525 -0.029585 -0.024337 3 C -0.011351 0.262058 -0.006001 -0.036272 0.004220 0.000570 4 O 0.000081 -0.087638 0.012224 -0.000629 -0.000061 0.001417 5 H 0.006219 0.003380 -0.000304 -0.045082 -0.004452 -0.000129 6 H -0.030150 0.000050 0.000029 -0.003280 0.004480 0.000002 7 H 0.447565 0.009882 -0.000311 -0.002768 -0.000255 0.000001 8 O 0.009882 8.268345 0.215190 -0.000511 -0.000038 0.000043 9 H -0.000311 0.215190 0.359937 -0.000452 0.000016 -0.000031 10 C -0.002768 -0.000511 -0.000452 5.189624 0.369342 0.348986 11 H -0.000255 -0.000038 0.000016 0.369342 0.561718 -0.025329 12 H 0.000001 0.000043 -0.000031 0.348986 -0.025329 0.547464 13 H 0.004728 0.004101 -0.000185 0.367577 -0.029663 -0.025286 13 1 N -0.001386 2 C -0.032214 3 C -0.007742 4 O -0.000051 5 H 0.005089 6 H -0.000240 7 H 0.004728 8 O 0.004101 9 H -0.000185 10 C 0.367577 11 H -0.029663 12 H -0.025286 13 H 0.561732 Mulliken atomic charges: 1 1 N -0.713457 2 C -0.049778 3 C 0.595362 4 O -0.457883 5 H 0.173698 6 H 0.298647 7 H 0.306511 8 O -0.576592 9 H 0.409399 10 C -0.462513 11 H 0.151429 12 H 0.171637 13 H 0.153540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.108299 2 C 0.123920 3 C 0.595362 4 O -0.457883 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.167193 9 H 0.000000 10 C 0.014093 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.456430 2 C 0.293161 3 C 1.023644 4 O -0.685075 5 H -0.031329 6 H 0.130122 7 H 0.149264 8 O -0.672016 9 H 0.278336 10 C 0.012758 11 H -0.023464 12 H -0.007168 13 H -0.011803 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.177044 2 C 0.261832 3 C 1.023644 4 O -0.685075 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.393680 9 H 0.000000 10 C -0.029676 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.7090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7105 Y= -0.0470 Z= 1.8859 Tot= 2.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4886 YY= -37.6169 ZZ= -36.9783 XY= -3.3642 XZ= 3.6184 YZ= -1.3594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8726 YY= -2.2556 ZZ= -1.6170 XY= -3.3642 XZ= 3.6184 YZ= -1.3594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4895 YYY= -0.4145 ZZZ= 2.1078 XYY= 1.3181 XXY= -13.1743 XXZ= 7.4986 XZZ= 3.3704 YZZ= 0.3035 YYZ= 5.4136 XYZ= 2.4833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.8182 YYYY= -202.4263 ZZZZ= -125.1795 XXXY= -8.8740 XXXZ= 31.5984 YYYX= 1.9800 YYYZ= -11.3831 ZZZX= 5.2412 ZZZY= -8.7634 XXYY= -90.9649 XXZZ= -78.3181 YYZZ= -58.8292 XXYZ= -3.9861 YYXZ= 0.0956 ZZXY= -3.2466 N-N= 2.488117997856D+02 E-N=-1.254610125223D+03 KE= 3.208373829800D+02 Exact polarizability: 49.528 1.276 42.673 0.997 -4.217 38.604 Approx polarizability: 64.945 5.865 61.143 -1.141 -10.764 56.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000057495 -0.001295299 -0.000494958 2 6 0.000294405 0.000979980 0.000185149 3 6 0.000093968 0.001675719 -0.001338807 4 8 -0.000477405 -0.001093177 0.000428661 5 1 0.000009208 -0.000058004 0.000070715 6 1 -0.000051256 0.000330733 0.000194089 7 1 -0.000149344 0.000411178 0.000257363 8 8 0.000358461 -0.001431049 0.000809827 9 1 -0.000040891 0.000610343 0.000020761 10 6 0.000051700 -0.000022262 -0.000129062 11 1 0.000080723 0.000099946 -0.000033449 12 1 -0.000154997 -0.000220956 -0.000042963 13 1 0.000042922 0.000012849 0.000072675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675719 RMS 0.000576581 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 248.8117997856 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 248.8117997856 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) = -323.733900696 A.U. after 10 cycles Convg = 0.2424D-08 -V/T = 2.0090 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20004 -19.13925 -14.32002 -10.31907 -10.23143 Alpha occ. eigenvalues -- -10.19125 -1.10660 -1.01535 -0.89409 -0.75185 Alpha occ. eigenvalues -- -0.67100 -0.59909 -0.50728 -0.48463 -0.46729 Alpha occ. eigenvalues -- -0.45421 -0.42975 -0.41530 -0.40149 -0.37747 Alpha occ. eigenvalues -- -0.36414 -0.31942 -0.27651 -0.24029 Alpha virt. eigenvalues -- 0.00937 0.06041 0.09271 0.13166 0.13547 Alpha virt. eigenvalues -- 0.15443 0.17304 0.18038 0.20469 0.21659 Alpha virt. eigenvalues -- 0.27104 0.31740 0.36455 0.51025 0.54164 Alpha virt. eigenvalues -- 0.54484 0.56432 0.60488 0.63851 0.65615 Alpha virt. eigenvalues -- 0.70009 0.71805 0.75887 0.77287 0.78261 Alpha virt. eigenvalues -- 0.81790 0.84691 0.87285 0.88742 0.90689 Alpha virt. eigenvalues -- 0.91052 0.94343 0.94569 0.96782 0.98783 Alpha virt. eigenvalues -- 1.00200 1.07053 1.07413 1.17088 1.23077 Alpha virt. eigenvalues -- 1.36780 1.37916 1.40537 1.48582 1.51246 Alpha virt. eigenvalues -- 1.62404 1.68748 1.71111 1.74607 1.77094 Alpha virt. eigenvalues -- 1.80301 1.82173 1.84936 1.88872 1.93554 Alpha virt. eigenvalues -- 1.98510 2.03189 2.05534 2.10765 2.14909 Alpha virt. eigenvalues -- 2.18980 2.26503 2.32880 2.37426 2.41231 Alpha virt. eigenvalues -- 2.46672 2.53111 2.60808 2.66790 2.70833 Alpha virt. eigenvalues -- 2.77262 2.83665 2.97887 3.08824 3.76947 Alpha virt. eigenvalues -- 3.83710 4.11593 4.20393 4.36211 4.60390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.922770 0.304390 -0.033950 0.001463 -0.040412 0.307796 2 C 0.304390 5.005266 0.332950 -0.067156 0.382080 -0.035690 3 C -0.033950 0.332950 4.348109 0.585685 -0.040162 0.005460 4 O 0.001463 -0.067156 0.585685 8.010674 0.002420 -0.000096 5 H -0.040412 0.382080 -0.040162 0.002420 0.558132 -0.004160 6 H 0.307796 -0.035690 0.005460 -0.000096 -0.004160 0.454560 7 H 0.304769 -0.034984 -0.011512 0.000079 0.006197 -0.030012 8 O -0.000204 -0.097777 0.262098 -0.087570 0.003346 0.000051 9 H -0.000462 0.010962 -0.006066 0.012246 -0.000300 0.000029 10 C -0.063645 0.334132 -0.036096 -0.000496 -0.046149 -0.003468 11 H -0.001674 -0.029158 0.004177 -0.000063 -0.004384 0.004421 12 H 0.005057 -0.023815 0.000686 0.001430 0.000048 0.000013 13 H -0.001179 -0.031810 -0.007699 -0.000050 0.005109 -0.000240 7 8 9 10 11 12 1 N 0.304769 -0.000204 -0.000462 -0.063645 -0.001674 0.005057 2 C -0.034984 -0.097777 0.010962 0.334132 -0.029158 -0.023815 3 C -0.011512 0.262098 -0.006066 -0.036096 0.004177 0.000686 4 O 0.000079 -0.087570 0.012246 -0.000496 -0.000063 0.001430 5 H 0.006197 0.003346 -0.000300 -0.046149 -0.004384 0.000048 6 H -0.030012 0.000051 0.000029 -0.003468 0.004421 0.000013 7 H 0.448513 0.009773 -0.000304 -0.003137 -0.000249 0.000012 8 O 0.009773 8.267942 0.215059 -0.000585 -0.000040 0.000061 9 H -0.000304 0.215059 0.360698 -0.000457 0.000016 -0.000031 10 C -0.003137 -0.000585 -0.000457 5.202902 0.369334 0.344857 11 H -0.000249 -0.000040 0.000016 0.369334 0.562868 -0.025985 12 H 0.000012 0.000061 -0.000031 0.344857 -0.025985 0.561692 13 H 0.004780 0.004204 -0.000189 0.365448 -0.030072 -0.026279 13 1 N -0.001179 2 C -0.031810 3 C -0.007699 4 O -0.000050 5 H 0.005109 6 H -0.000240 7 H 0.004780 8 O 0.004204 9 H -0.000189 10 C 0.365448 11 H -0.030072 12 H -0.026279 13 H 0.570131 Mulliken atomic charges: 1 1 N -0.704720 2 C -0.049391 3 C 0.596319 4 O -0.458565 5 H 0.178235 6 H 0.301336 7 H 0.306076 8 O -0.576359 9 H 0.408798 10 C -0.462640 11 H 0.150810 12 H 0.162253 13 H 0.147847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.097309 2 C 0.128844 3 C 0.596319 4 O -0.458565 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.167561 9 H 0.000000 10 C -0.001729 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.450662 2 C 0.293806 3 C 1.023415 4 O -0.685184 5 H -0.027722 6 H 0.133640 7 H 0.149016 8 O -0.671121 9 H 0.277508 10 C 0.015870 11 H -0.024955 12 H -0.016867 13 H -0.016744 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.168006 2 C 0.266084 3 C 1.023415 4 O -0.685184 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.393613 9 H 0.000000 10 C -0.042696 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.7798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7215 Y= -0.2323 Z= 1.7205 Tot= 2.4449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4700 YY= -37.7099 ZZ= -36.9991 XY= -3.2220 XZ= 3.7287 YZ= -1.4049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9230 YY= -2.3169 ZZ= -1.6061 XY= -3.2220 XZ= 3.7287 YZ= -1.4049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4017 YYY= -1.2371 ZZZ= 1.6350 XYY= 1.3568 XXY= -13.5718 XXZ= 7.1593 XZZ= 3.4231 YZZ= 0.1045 YYZ= 5.0993 XYZ= 2.5319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.7072 YYYY= -203.2681 ZZZZ= -125.3706 XXXY= -8.2810 XXXZ= 31.9936 YYYX= 2.7086 YYYZ= -11.6537 ZZZX= 5.6047 ZZZY= -8.9489 XXYY= -91.0649 XXZZ= -78.3841 YYZZ= -58.9622 XXYZ= -4.0472 YYXZ= 0.4770 ZZXY= -2.9729 N-N= 2.488117997856D+02 E-N=-1.254592922490D+03 KE= 3.208379509949D+02 Exact polarizability: 49.494 1.292 42.858 0.994 -4.161 38.647 Approx polarizability: 64.884 5.911 61.432 -1.130 -10.674 56.837 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000141022 0.000426497 0.000709100 2 6 0.000040794 -0.000264152 -0.000477214 3 6 0.000127553 0.001241655 -0.001703545 4 8 -0.000458367 -0.000487683 0.001049406 5 1 -0.000019374 -0.000071343 0.000149606 6 1 0.000097984 -0.000125883 -0.000496473 7 1 0.000042715 -0.000048187 -0.000059508 8 8 0.000324850 -0.000723012 0.001474270 9 1 0.000002541 -0.000015455 -0.000630523 10 6 -0.000085605 0.000136188 -0.000076756 11 1 0.000048549 0.000029405 -0.000056348 12 1 -0.000011675 0.000070056 -0.000079607 13 1 0.000031057 -0.000168085 0.000197591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703545 RMS 0.000522269 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 248.8117997856 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 248.8117997856 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) = -323.736734784 A.U. after 10 cycles Convg = 0.2396D-08 -V/T = 2.0090 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19788 -19.13999 -14.32181 -10.31953 -10.23285 Alpha occ. eigenvalues -- -10.18789 -1.10548 -1.01533 -0.89543 -0.75111 Alpha occ. eigenvalues -- -0.66934 -0.59834 -0.50761 -0.48542 -0.46740 Alpha occ. eigenvalues -- -0.45349 -0.42868 -0.41344 -0.40085 -0.37620 Alpha occ. eigenvalues -- -0.36368 -0.31890 -0.27754 -0.24234 Alpha virt. eigenvalues -- 0.00891 0.06296 0.09414 0.13123 0.13930 Alpha virt. eigenvalues -- 0.15659 0.17233 0.18208 0.20564 0.21658 Alpha virt. eigenvalues -- 0.27087 0.31697 0.36339 0.51291 0.54415 Alpha virt. eigenvalues -- 0.54543 0.56326 0.60344 0.63817 0.65638 Alpha virt. eigenvalues -- 0.69936 0.71644 0.75886 0.77261 0.78595 Alpha virt. eigenvalues -- 0.81539 0.84664 0.87471 0.88812 0.90717 Alpha virt. eigenvalues -- 0.91190 0.94412 0.94584 0.97011 0.98820 Alpha virt. eigenvalues -- 1.00345 1.06949 1.07260 1.17152 1.23145 Alpha virt. eigenvalues -- 1.36742 1.37964 1.40613 1.48560 1.51191 Alpha virt. eigenvalues -- 1.62461 1.68785 1.71124 1.74699 1.77094 Alpha virt. eigenvalues -- 1.80316 1.82120 1.84902 1.88792 1.93616 Alpha virt. eigenvalues -- 1.98476 2.03189 2.05478 2.10705 2.14936 Alpha virt. eigenvalues -- 2.19098 2.26684 2.32982 2.37434 2.41155 Alpha virt. eigenvalues -- 2.46795 2.53029 2.60774 2.66726 2.70813 Alpha virt. eigenvalues -- 2.77277 2.83709 2.97709 3.08801 3.76782 Alpha virt. eigenvalues -- 3.83886 4.11509 4.20549 4.36276 4.60301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.934217 0.301735 -0.033974 0.001479 -0.042144 0.306428 2 C 0.301735 5.007218 0.333600 -0.067872 0.378722 -0.035836 3 C -0.033974 0.333600 4.343421 0.584348 -0.041116 0.005499 4 O 0.001479 -0.067872 0.584348 8.021123 0.002620 -0.000098 5 H -0.042144 0.378722 -0.041116 0.002620 0.581171 -0.004230 6 H 0.306428 -0.035836 0.005499 -0.000098 -0.004230 0.459440 7 H 0.307304 -0.034424 -0.011100 0.000084 0.006212 -0.029672 8 O -0.000141 -0.098188 0.268368 -0.087617 0.003467 0.000057 9 H -0.000443 0.010803 -0.006139 0.011595 -0.000307 0.000028 10 C -0.063382 0.338308 -0.036366 -0.000597 -0.046568 -0.003515 11 H -0.001905 -0.029638 0.004248 -0.000063 -0.004467 0.004487 12 H 0.005066 -0.024516 0.000438 0.001449 -0.000034 0.000004 13 H -0.001292 -0.031523 -0.007510 -0.000051 0.005100 -0.000239 7 8 9 10 11 12 1 N 0.307304 -0.000141 -0.000443 -0.063382 -0.001905 0.005066 2 C -0.034424 -0.098188 0.010803 0.338308 -0.029638 -0.024516 3 C -0.011100 0.268368 -0.006139 -0.036366 0.004248 0.000438 4 O 0.000084 -0.087617 0.011595 -0.000597 -0.000063 0.001449 5 H 0.006212 0.003467 -0.000307 -0.046568 -0.004467 -0.000034 6 H -0.029672 0.000057 0.000028 -0.003515 0.004487 0.000004 7 H 0.435608 0.009727 -0.000303 -0.002625 -0.000256 0.000001 8 O 0.009727 8.254052 0.216935 -0.000585 -0.000036 0.000041 9 H -0.000303 0.216935 0.355154 -0.000439 0.000016 -0.000031 10 C -0.002625 -0.000585 -0.000439 5.192594 0.368292 0.346431 11 H -0.000256 -0.000036 0.000016 0.368292 0.566738 -0.026489 12 H 0.000001 0.000041 -0.000031 0.346431 -0.026489 0.559131 13 H 0.004503 0.004080 -0.000180 0.370201 -0.028783 -0.024981 13 1 N -0.001292 2 C -0.031523 3 C -0.007510 4 O -0.000051 5 H 0.005100 6 H -0.000239 7 H 0.004503 8 O 0.004080 9 H -0.000180 10 C 0.370201 11 H -0.028783 12 H -0.024981 13 H 0.546127 Mulliken atomic charges: 1 1 N -0.712949 2 C -0.048388 3 C 0.596283 4 O -0.466401 5 H 0.161574 6 H 0.297646 7 H 0.314940 8 O -0.570159 9 H 0.413310 10 C -0.461749 11 H 0.147858 12 H 0.163489 13 H 0.164547 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.100363 2 C 0.113185 3 C 0.596283 4 O -0.466401 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.156849 9 H 0.000000 10 C 0.014146 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.459061 2 C 0.296667 3 C 1.027394 4 O -0.696412 5 H -0.041140 6 H 0.129709 7 H 0.158142 8 O -0.668127 9 H 0.284115 10 C 0.012667 11 H -0.026254 12 H -0.014098 13 H -0.003602 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.171210 2 C 0.255527 3 C 1.027394 4 O -0.696412 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.384012 9 H 0.000000 10 C -0.031287 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.7375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7120 Y= -0.2723 Z= 2.0914 Tot= 2.7164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5151 YY= -37.6576 ZZ= -36.9494 XY= -3.3371 XZ= 3.6140 YZ= -1.3588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8589 YY= -2.2836 ZZ= -1.5753 XY= -3.3371 XZ= 3.6140 YZ= -1.3588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5730 YYY= -1.2863 ZZZ= 2.7445 XYY= 1.3567 XXY= -13.6714 XXZ= 7.9334 XZZ= 3.3422 YZZ= 0.1079 YYZ= 5.5795 XYZ= 2.4588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.1568 YYYY= -202.8443 ZZZZ= -124.9742 XXXY= -8.8464 XXXZ= 31.7779 YYYX= 2.4698 YYYZ= -11.5786 ZZZX= 5.0073 ZZZY= -8.6202 XXYY= -91.0473 XXZZ= -78.2048 YYZZ= -58.8427 XXYZ= -3.9994 YYXZ= 0.1881 ZZXY= -3.3512 N-N= 2.488117997856D+02 E-N=-1.254608533083D+03 KE= 3.208355877042D+02 Exact polarizability: 49.469 1.303 42.754 0.990 -4.172 38.573 Approx polarizability: 64.844 5.878 61.286 -1.128 -10.709 56.709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000142052 -0.000426620 -0.000739635 2 6 -0.000019176 0.000288649 0.000499633 3 6 -0.000168201 -0.001285122 0.001711915 4 8 0.000471408 0.000508384 -0.001071261 5 1 0.000026405 0.000077869 -0.000187882 6 1 -0.000112076 0.000127465 0.000509464 7 1 -0.000038251 0.000043016 0.000080775 8 8 -0.000336383 0.000717152 -0.001476189 9 1 0.000020233 0.000010908 0.000631776 10 6 0.000069656 -0.000112709 0.000079867 11 1 -0.000045372 -0.000035830 0.000052864 12 1 0.000015707 -0.000075225 0.000082339 13 1 -0.000026000 0.000162062 -0.000173666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711915 RMS 0.000530305 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= 5.4426940414D-04 Isotropic polarizability= 43.63 Bohr**3. 1 2 3 1 0.494831D+02 2 0.129795D+01 0.428064D+02 3 0.991895D+00 -0.416612D+01 0.386086D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.3532669450D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 7 D= 8.4314080244D-04 Max difference in off-diagonal hyperpolarizabilities= 2.0827024603D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.372472D+02 K= 2 block: 1 2 1 -0.244204D+02 2 0.119690D+02 0.727695D+02 K= 3 block: 1 2 3 1 0.655682D+01 2 -0.277846D+01 0.276241D+02 3 0.113347D+01 0.311588D+01 0.196671D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.2955 -0.0012 -0.0011 0.0005 7.6903 19.9093 Low frequencies --- 49.7915 231.9450 235.6208 Diagonal vibrational polarizability: 18.6576116 14.9591372 24.8014213 Diagonal vibrational hyperpolarizability: 27.6190737 -60.9159002 113.4391803 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 -- 49.1189 231.9433 235.6172 Red. masses -- 5.6664 1.9837 1.6590 Frc consts -- 0.0081 0.0629 0.0543 IR Inten -- 0.7275 1.1154 4.3041 Raman Activ -- 0.7743 1.1477 0.2821 Depolar (P) -- 0.7497 0.7403 0.6085 Depolar (U) -- 0.8570 0.8507 0.7566 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.07 0.20 -0.13 -0.03 -0.05 0.02 0.03 0.03 2 6 0.00 -0.08 -0.03 0.00 -0.09 -0.04 0.01 0.03 0.07 3 6 0.00 -0.02 0.01 -0.01 -0.04 -0.01 0.02 0.00 0.05 4 8 -0.06 0.23 0.23 -0.07 0.08 0.02 0.00 -0.04 -0.05 5 1 0.02 -0.24 -0.12 0.02 -0.08 -0.04 0.07 0.02 0.06 6 1 -0.08 -0.05 0.28 -0.08 0.08 -0.21 0.07 0.03 -0.20 7 1 0.00 0.04 0.26 -0.34 0.02 0.00 -0.19 0.08 0.08 8 8 0.06 -0.23 -0.21 0.05 0.07 0.06 0.11 -0.04 -0.02 9 1 0.05 -0.12 -0.14 0.04 0.22 0.14 0.13 -0.09 -0.15 10 6 0.05 0.16 -0.20 0.15 -0.04 0.00 -0.15 0.03 -0.03 11 1 0.05 0.15 -0.22 0.24 0.39 -0.11 -0.03 0.31 -0.41 12 1 0.10 0.14 -0.41 0.51 -0.22 0.24 0.06 -0.08 0.30 13 1 0.04 0.35 -0.12 -0.14 -0.24 -0.07 -0.64 -0.13 -0.07 4 5 6 A A A Frequencies -- 259.5426 312.5341 360.0936 Red. masses -- 1.1179 2.2024 3.0263 Frc consts -- 0.0444 0.1267 0.2312 IR Inten -- 29.8698 22.1560 4.7093 Raman Activ -- 1.1780 0.9780 1.6211 Depolar (P) -- 0.7381 0.7241 0.7476 Depolar (U) -- 0.8493 0.8400 0.8556 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.01 0.02 0.15 -0.07 0.11 -0.17 0.07 0.14 2 6 0.00 0.01 -0.03 -0.02 0.02 -0.02 0.05 0.00 -0.09 3 6 -0.01 0.01 -0.02 -0.02 0.05 -0.06 0.09 0.03 -0.08 4 8 0.02 0.00 0.01 0.04 0.01 0.00 0.18 0.02 0.04 5 1 -0.03 0.02 -0.02 -0.13 -0.04 -0.04 -0.02 -0.04 -0.11 6 1 -0.08 -0.06 0.56 0.26 -0.23 -0.54 -0.17 0.28 0.22 7 1 0.55 -0.16 -0.12 -0.32 0.24 0.32 -0.25 0.26 0.26 8 8 -0.07 0.01 -0.01 -0.17 0.01 -0.07 -0.02 0.05 -0.04 9 1 -0.07 -0.02 0.03 -0.19 -0.10 0.02 -0.04 0.08 0.10 10 6 0.01 -0.01 0.00 0.05 0.00 0.05 -0.07 -0.19 -0.03 11 1 0.08 0.27 -0.16 0.08 0.20 0.03 -0.09 -0.36 -0.08 12 1 0.22 -0.11 0.24 0.21 -0.09 0.20 -0.28 -0.10 0.22 13 1 -0.25 -0.18 -0.06 -0.05 -0.15 -0.01 -0.07 -0.39 -0.12 7 8 9 A A A Frequencies -- 527.1768 599.3492 618.7261 Red. masses -- 4.0862 2.2296 1.3952 Frc consts -- 0.6691 0.4719 0.3147 IR Inten -- 12.3342 51.5436 70.7628 Raman Activ -- 3.0285 2.3949 3.5914 Depolar (P) -- 0.2919 0.6508 0.6470 Depolar (U) -- 0.4519 0.7885 0.7857 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.17 -0.08 -0.06 -0.05 -0.03 0.00 0.00 0.01 2 6 -0.18 -0.08 0.08 0.09 -0.09 0.13 -0.05 0.03 -0.08 3 6 0.03 0.07 -0.07 0.11 0.08 0.04 -0.06 0.05 0.06 4 8 0.25 -0.06 0.10 0.02 0.10 -0.10 0.00 -0.04 0.05 5 1 -0.36 -0.06 0.10 0.08 -0.07 0.14 0.00 -0.01 -0.10 6 1 -0.11 -0.22 -0.11 -0.06 0.21 0.06 -0.01 -0.06 0.02 7 1 -0.08 -0.35 -0.19 -0.13 -0.21 -0.11 0.03 0.09 0.06 8 8 0.05 0.11 -0.09 -0.12 0.01 0.03 0.04 0.05 0.03 9 1 0.06 0.18 -0.17 -0.09 -0.77 -0.18 0.15 -0.51 -0.76 10 6 -0.08 0.12 0.09 0.02 -0.02 -0.01 0.03 -0.03 -0.04 11 1 -0.05 0.33 0.11 0.05 -0.05 -0.18 0.00 0.03 0.13 12 1 0.14 0.03 -0.15 0.00 -0.01 -0.15 0.09 -0.06 0.03 13 1 -0.11 0.33 0.18 -0.12 0.18 0.09 0.15 -0.15 -0.09 10 11 12 A A A Frequencies -- 773.4677 790.7231 885.2989 Red. masses -- 4.4882 2.9040 1.9600 Frc consts -- 1.5820 1.0698 0.9051 IR Inten -- 62.5659 9.9770 112.7980 Raman Activ -- 1.4002 7.3634 4.9897 Depolar (P) -- 0.3003 0.0212 0.4379 Depolar (U) -- 0.4619 0.0415 0.6090 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.04 -0.02 -0.05 -0.09 -0.02 -0.02 0.17 0.09 2 6 0.00 -0.01 0.05 -0.11 0.06 -0.16 -0.12 -0.02 0.05 3 6 -0.08 0.34 0.33 0.13 0.07 0.06 0.03 0.02 -0.01 4 8 0.01 -0.11 -0.07 0.05 0.08 -0.11 0.03 0.02 -0.02 5 1 0.17 -0.08 0.00 -0.04 -0.05 -0.22 -0.20 -0.01 0.05 6 1 -0.04 0.20 0.12 -0.07 -0.26 0.02 0.07 -0.44 -0.45 7 1 -0.11 -0.04 0.00 0.04 0.14 0.10 0.26 -0.44 -0.31 8 8 0.00 -0.05 -0.14 0.04 -0.15 0.12 0.01 -0.03 0.03 9 1 -0.07 0.55 0.34 0.00 -0.28 0.40 0.00 -0.08 0.10 10 6 0.06 -0.10 -0.10 -0.08 0.09 0.03 0.03 -0.09 -0.09 11 1 0.05 0.07 0.10 -0.15 0.25 0.46 0.03 0.00 -0.04 12 1 0.22 -0.17 -0.15 0.04 0.03 0.23 0.16 -0.15 -0.21 13 1 0.20 -0.10 -0.11 0.22 -0.20 -0.12 0.06 -0.04 -0.07 13 14 15 A A A Frequencies -- 932.9073 1029.8321 1088.7313 Red. masses -- 1.3609 1.6104 3.1202 Frc consts -- 0.6978 1.0063 2.1791 IR Inten -- 59.1549 35.5670 24.4631 Raman Activ -- 5.1256 4.5314 3.7367 Depolar (P) -- 0.7345 0.5846 0.6550 Depolar (U) -- 0.8469 0.7379 0.7915 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.01 -0.04 0.05 0.08 0.02 -0.01 -0.12 -0.03 2 6 -0.09 0.03 0.03 0.03 -0.12 0.01 -0.05 0.23 0.25 3 6 0.01 -0.01 -0.03 0.03 -0.06 0.00 0.03 -0.10 -0.06 4 8 0.02 0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 5 1 -0.21 0.22 0.13 0.26 -0.30 -0.10 0.10 0.07 0.17 6 1 -0.01 0.23 0.27 0.07 0.32 0.04 -0.05 0.03 0.13 7 1 -0.07 0.46 0.24 -0.03 -0.10 -0.08 -0.17 -0.12 0.01 8 8 0.01 -0.03 0.03 -0.02 0.05 -0.04 0.00 0.04 -0.02 9 1 0.01 -0.04 0.05 -0.03 -0.05 0.04 -0.02 -0.06 0.10 10 6 -0.02 -0.11 -0.02 -0.13 0.02 -0.01 0.02 0.00 -0.20 11 1 0.02 0.21 -0.02 -0.20 0.38 0.53 -0.07 -0.05 0.24 12 1 0.28 -0.24 -0.44 0.26 -0.17 -0.03 0.06 -0.03 0.22 13 1 -0.02 0.26 0.14 0.27 -0.08 -0.08 0.37 -0.49 -0.44 16 17 18 A A A Frequencies -- 1115.3202 1205.3644 1264.9664 Red. masses -- 1.5498 1.8954 1.6102 Frc consts -- 1.1358 1.6226 1.5180 IR Inten -- 98.7841 92.9336 36.3648 Raman Activ -- 1.4092 3.6898 4.4738 Depolar (P) -- 0.7038 0.7477 0.7158 Depolar (U) -- 0.8262 0.8556 0.8344 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.02 0.00 -0.05 -0.06 0.05 -0.01 0.05 -0.05 2 6 0.03 0.05 -0.02 0.14 0.12 -0.03 -0.05 -0.13 0.09 3 6 0.07 -0.07 0.07 -0.05 0.02 -0.06 -0.03 0.03 -0.04 4 8 -0.03 -0.01 0.01 0.03 0.03 -0.02 0.05 0.04 -0.03 5 1 0.51 0.29 0.07 0.26 0.19 0.00 0.51 0.02 0.13 6 1 -0.09 -0.57 -0.11 0.00 -0.03 -0.14 -0.07 -0.33 0.05 7 1 0.20 0.21 0.10 -0.02 -0.33 -0.11 0.16 0.47 0.17 8 8 -0.01 0.08 -0.09 -0.04 -0.07 0.07 -0.03 -0.05 0.04 9 1 -0.05 -0.19 0.20 0.06 0.47 -0.48 0.03 0.32 -0.33 10 6 -0.02 -0.04 0.03 -0.07 -0.05 0.02 0.02 0.04 -0.03 11 1 0.00 0.10 0.02 -0.04 0.25 0.09 -0.02 -0.12 0.06 12 1 0.09 -0.09 -0.17 0.19 -0.17 -0.22 -0.03 0.05 0.15 13 1 -0.02 0.16 0.12 0.10 0.15 0.09 0.03 -0.12 -0.09 19 20 21 A A A Frequencies -- 1358.0569 1369.8324 1424.9215 Red. masses -- 1.3325 2.0038 1.2406 Frc consts -- 1.4479 2.2153 1.4841 IR Inten -- 10.7307 30.4292 2.4852 Raman Activ -- 2.4885 2.2720 3.1659 Depolar (P) -- 0.7442 0.7127 0.6969 Depolar (U) -- 0.8533 0.8323 0.8214 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 0.00 0.01 0.02 -0.03 -0.02 0.01 -0.02 2 6 -0.09 0.08 0.02 -0.07 0.06 0.00 0.05 0.01 0.02 3 6 -0.05 0.03 -0.06 0.16 -0.13 0.15 0.00 0.00 0.01 4 8 0.02 0.00 0.01 0.00 0.04 -0.04 -0.01 0.00 0.00 5 1 0.63 -0.54 -0.34 -0.22 -0.51 -0.27 -0.21 -0.23 -0.08 6 1 0.01 0.11 0.04 -0.03 -0.07 0.09 -0.04 -0.16 0.01 7 1 -0.07 -0.08 -0.03 -0.06 0.03 0.00 0.05 0.13 0.04 8 8 0.02 -0.01 0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 9 1 0.00 -0.14 0.16 0.02 0.47 -0.49 0.00 0.01 -0.01 10 6 0.03 -0.04 0.06 0.03 -0.03 0.01 -0.07 0.07 0.08 11 1 0.09 -0.02 -0.19 0.04 0.03 0.00 0.01 -0.29 -0.42 12 1 -0.04 0.00 -0.17 -0.10 0.03 -0.01 0.40 -0.16 -0.35 13 1 -0.10 0.05 0.10 -0.15 0.10 0.09 0.30 -0.38 -0.16 22 23 24 A A A Frequencies -- 1436.5667 1519.3817 1530.0551 Red. masses -- 1.4636 1.0484 1.0730 Frc consts -- 1.7796 1.4259 1.4800 IR Inten -- 18.1332 2.1113 10.0754 Raman Activ -- 8.7732 16.6120 10.5038 Depolar (P) -- 0.7112 0.7287 0.7482 Depolar (U) -- 0.8313 0.8431 0.8560 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 -0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.13 0.03 0.07 -0.02 -0.02 0.01 0.05 0.00 0.02 3 6 -0.04 0.05 -0.05 0.01 -0.01 0.01 -0.01 0.01 -0.01 4 8 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 -0.35 -0.53 -0.17 0.01 0.06 0.05 -0.10 -0.06 0.01 6 1 -0.08 -0.35 -0.02 0.00 -0.01 0.02 -0.01 -0.07 -0.02 7 1 0.15 0.27 0.08 -0.03 0.00 0.00 0.05 0.07 0.02 8 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.10 0.11 0.00 0.01 -0.02 0.00 -0.01 0.01 10 6 -0.01 -0.05 -0.04 -0.02 -0.04 0.03 0.04 0.00 0.03 11 1 -0.01 0.20 0.14 0.16 0.54 -0.43 0.00 0.29 0.30 12 1 -0.07 -0.02 0.28 -0.42 0.17 0.02 -0.31 0.18 -0.55 13 1 0.07 0.33 0.13 0.53 -0.09 -0.05 -0.38 -0.45 -0.15 25 26 27 A A A Frequencies -- 1689.4662 1857.7142 3046.1149 Red. masses -- 1.0910 9.7204 1.0341 Frc consts -- 1.8347 19.7647 5.6534 IR Inten -- 34.1821 267.9282 17.6914 Raman Activ -- 8.5705 4.9951 111.1847 Depolar (P) -- 0.6779 0.3528 0.0083 Depolar (U) -- 0.8080 0.5216 0.0164 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.08 -0.02 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.56 0.35 -0.27 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.33 -0.24 0.18 0.00 0.00 0.00 5 1 -0.01 -0.06 -0.02 0.24 0.04 -0.01 0.00 0.00 0.01 6 1 0.13 0.49 -0.47 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.67 0.22 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 9 1 0.00 0.02 -0.02 0.03 0.32 -0.33 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.03 11 1 0.01 0.00 -0.03 0.00 -0.05 -0.05 0.57 -0.07 0.14 12 1 -0.01 0.00 0.01 0.03 0.00 0.00 -0.26 -0.52 0.00 13 1 0.03 0.00 0.00 0.01 -0.01 0.00 -0.05 0.24 -0.50 28 29 30 A A A Frequencies -- 3094.4383 3117.5141 3126.6714 Red. masses -- 1.0876 1.1028 1.1020 Frc consts -- 6.1360 6.3150 6.3476 IR Inten -- 6.2020 25.7515 30.9857 Raman Activ -- 95.7622 76.4131 35.3722 Depolar (P) -- 0.4197 0.7475 0.4761 Depolar (U) -- 0.5912 0.8555 0.6451 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.03 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 0.06 -0.42 0.84 -0.01 0.02 -0.05 -0.02 0.14 -0.29 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.02 0.08 0.04 0.02 0.01 -0.06 0.06 11 1 -0.15 0.01 -0.03 -0.70 0.10 -0.16 -0.29 0.03 -0.05 12 1 0.06 0.10 0.00 -0.29 -0.61 -0.01 0.20 0.39 0.02 13 1 -0.02 0.11 -0.24 0.01 0.04 -0.07 -0.06 0.32 -0.71 31 32 33 A A A Frequencies -- 3467.9481 3557.2508 3688.2495 Red. masses -- 1.0492 1.0928 1.0641 Frc consts -- 7.4346 8.1473 8.5286 IR Inten -- 0.9416 0.4593 49.0965 Raman Activ -- 104.1556 57.5113 122.7346 Depolar (P) -- 0.1247 0.7307 0.3070 Depolar (U) -- 0.2217 0.8444 0.4698 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.02 0.03 -0.05 0.03 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 0.72 -0.07 0.18 0.65 -0.06 0.13 0.00 0.00 0.00 7 1 -0.09 0.34 -0.57 0.06 -0.36 0.65 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.02 0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 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 -- 360.62956 628.66275 730.82085 X 0.99890 -0.04677 0.00440 Y 0.04650 0.99777 0.04784 Z -0.00663 -0.04759 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24017 0.13777 0.11852 Rotational constants (GHZ): 5.00442 2.87076 2.46947 Zero-point vibrational energy 284501.2 (Joules/Mol) 67.99743 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.67 333.71 339.00 373.42 449.67 (Kelvin) 518.09 758.49 862.33 890.21 1112.85 1137.67 1273.75 1342.24 1481.70 1566.44 1604.70 1734.25 1820.00 1953.94 1970.88 2050.14 2066.90 2186.05 2201.41 2430.76 2672.83 4382.67 4452.20 4485.40 4498.58 4989.60 5118.08 5306.56 Zero-point correction= 0.108361 (Hartree/Particle) Thermal correction to Energy= 0.115219 Thermal correction to Enthalpy= 0.116163 Thermal correction to Gibbs Free Energy= 0.077570 Sum of electronic and zero-point Energies= -323.626888 Sum of electronic and thermal Energies= -323.620030 Sum of electronic and thermal Enthalpies= -323.619086 Sum of electronic and thermal Free Energies= -323.657679 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.301 23.919 81.227 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.372 Rotational 0.889 2.981 26.607 Vibrational 70.524 17.958 15.247 Vibration 1 0.595 1.978 4.853 Vibration 2 0.653 1.792 1.864 Vibration 3 0.655 1.786 1.836 Vibration 4 0.668 1.747 1.665 Vibration 5 0.701 1.650 1.349 Vibration 6 0.735 1.554 1.122 Vibration 7 0.882 1.190 0.594 Vibration 8 0.957 1.033 0.451 Vibration 9 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.209150D-35 -35.679543 -82.155184 Total V=0 0.145500D+15 14.162862 32.611196 Vib (Bot) 0.434587D-48 -48.361923 -111.357444 Vib (Bot) 1 0.420898D+01 0.624177 1.437221 Vib (Bot) 2 0.848442D+00 -0.071378 -0.164354 Vib (Bot) 3 0.833850D+00 -0.078912 -0.181702 Vib (Bot) 4 0.748530D+00 -0.125791 -0.289644 Vib (Bot) 5 0.604139D+00 -0.218863 -0.503951 Vib (Bot) 6 0.508977D+00 -0.293302 -0.675353 Vib (Bot) 7 0.304166D+00 -0.516890 -1.190182 Vib (Bot) 8 0.249303D+00 -0.603272 -1.389085 Vib (Bot) 9 0.236675D+00 -0.625847 -1.441065 Vib (V=0) 0.302331D+02 1.480482 3.408936 Vib (V=0) 1 0.473858D+01 0.675648 1.555737 Vib (V=0) 2 0.148481D+01 0.171671 0.395288 Vib (V=0) 3 0.147227D+01 0.167987 0.386804 Vib (V=0) 4 0.140017D+01 0.146179 0.336590 Vib (V=0) 5 0.128421D+01 0.108636 0.250143 Vib (V=0) 6 0.121348D+01 0.084034 0.193494 Vib (V=0) 7 0.108525D+01 0.035530 0.081810 Vib (V=0) 8 0.105871D+01 0.024775 0.057047 Vib (V=0) 9 0.105319D+01 0.022505 0.051820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330285D+08 7.518889 17.312882 Rotational 0.145711D+06 5.163491 11.889378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000546 0.000006170 -0.000002086 2 6 0.000002720 -0.000001050 0.000021449 3 6 -0.000009868 -0.000008006 -0.000027315 4 8 -0.000000118 0.000005124 0.000009155 5 1 0.000002930 0.000007175 0.000000850 6 1 -0.000004430 -0.000008772 -0.000000789 7 1 0.000003264 -0.000002922 0.000000179 8 8 -0.000002924 0.000004801 -0.000002900 9 1 0.000008728 0.000003360 0.000000661 10 6 -0.000006893 -0.000008391 0.000004091 11 1 0.000002823 0.000001361 -0.000001340 12 1 0.000002215 0.000000162 -0.000002523 13 1 0.000002100 0.000000987 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027315 RMS 0.000007156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) 0.000006( 14) -0.000002( 27) 2 C 0.000003( 2) -0.000001( 15) 0.000021( 28) 3 C -0.000010( 3) -0.000008( 16) -0.000027( 29) 4 O 0.000000( 4) 0.000005( 17) 0.000009( 30) 5 H 0.000003( 5) 0.000007( 18) 0.000001( 31) 6 H -0.000004( 6) -0.000009( 19) -0.000001( 32) 7 H 0.000003( 7) -0.000003( 20) 0.000000( 33) 8 O -0.000003( 8) 0.000005( 21) -0.000003( 34) 9 H 0.000009( 9) 0.000003( 22) 0.000001( 35) 10 C -0.000007( 10) -0.000008( 23) 0.000004( 36) 11 H 0.000003( 11) 0.000001( 24) -0.000001( 37) 12 H 0.000002( 12) 0.000000( 25) -0.000003( 38) 13 H 0.000002( 13) 0.000001( 26) 0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000027315 RMS 0.000007156 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 --- 0.00071 0.00244 0.00316 0.00663 0.01188 Eigenvalues --- 0.01467 0.02975 0.04081 0.04782 0.05289 Eigenvalues --- 0.06053 0.07246 0.08211 0.09183 0.10070 Eigenvalues --- 0.11775 0.13165 0.15843 0.18904 0.24144 Eigenvalues --- 0.28360 0.36799 0.47366 0.54715 0.62712 Eigenvalues --- 0.70193 0.76521 0.80544 0.83254 0.90245 Eigenvalues --- 0.98591 1.06906 1.72644 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- first point. TrRot= -0.000060 -0.000171 0.000091 1.542974 -0.000249 -1.542965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44867 0.00000 0.00000 -0.00009 -0.00014 -1.44881 Y1 0.54032 0.00001 0.00000 -0.00105 -0.00048 0.53983 Z1 -3.00715 0.00000 0.00000 -0.00034 -0.00012 -3.00727 X2 -1.39671 0.00000 0.00000 0.00015 0.00009 -1.39662 Y2 0.57231 0.00000 0.00000 0.00017 0.00004 0.57236 Z2 -0.23754 0.00002 0.00000 -0.00036 -0.00014 -0.23767 X3 1.33050 -0.00001 0.00000 -0.00002 -0.00009 1.33041 Y3 0.53382 -0.00001 0.00000 -0.00040 -0.00073 0.53310 Z3 0.68134 -0.00003 0.00000 -0.00006 0.00017 0.68151 X4 2.18562 0.00000 0.00000 -0.00114 -0.00123 2.18439 Y4 1.81559 0.00001 0.00000 -0.00301 -0.00375 1.81183 Z4 2.36912 0.00001 0.00000 0.00253 0.00309 2.37221 X5 -2.15940 0.00000 0.00000 0.00071 0.00062 -2.15878 Y5 2.38846 0.00001 0.00000 0.00065 0.00036 2.38883 Z5 0.39208 0.00000 0.00000 -0.00098 -0.00031 0.39177 X6 -3.27927 0.00000 0.00000 -0.00021 -0.00025 -3.27952 Y6 0.56782 -0.00001 0.00000 -0.00360 -0.00290 0.56492 Z6 -3.60406 0.00000 0.00000 -0.00014 0.00007 -3.60400 X7 -0.67994 0.00000 0.00000 0.00178 0.00176 -0.67818 Y7 -1.10616 0.00000 0.00000 -0.00044 0.00029 -1.10587 Z7 -3.64386 0.00000 0.00000 0.00034 0.00015 -3.64371 X8 2.72536 0.00000 0.00000 0.00111 0.00107 2.72642 Y8 -1.23149 0.00000 0.00000 0.00224 0.00224 -1.22925 Z8 -0.55555 0.00000 0.00000 -0.00250 -0.00269 -0.55825 X9 4.41802 0.00001 0.00000 0.00078 0.00073 4.41875 Y9 -1.14686 0.00000 0.00000 0.00162 0.00145 -1.14541 Z9 0.17045 0.00000 0.00000 -0.00161 -0.00177 0.16868 X10 -2.87825 -0.00001 0.00000 -0.00049 -0.00054 -2.87879 Y10 -1.57651 -0.00001 0.00000 0.00117 0.00070 -1.57580 Z10 1.06791 0.00000 0.00000 0.00066 0.00034 1.06825 X11 -4.87040 0.00000 0.00000 -0.00040 -0.00045 -4.87085 Y11 -1.49430 0.00000 0.00000 0.00147 0.00113 -1.49318 Z11 0.50592 0.00000 0.00000 0.00043 0.00011 0.50603 X12 -2.78712 0.00000 0.00000 -0.00054 -0.00060 -2.78772 Y12 -1.41703 0.00000 0.00000 0.00225 0.00127 -1.41576 Z12 3.13140 0.00000 0.00000 0.00056 0.00028 3.13168 X13 -2.12220 0.00000 0.00000 -0.00094 -0.00097 -2.12318 Y13 -3.42473 0.00000 0.00000 0.00070 0.00038 -3.42435 Z13 0.51936 0.00000 0.00000 0.00160 0.00082 0.52018 Item Value Threshold Converged? 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 30 minutes 55.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 01:27:13 2010.