Entering Gaussian System, Link 0=g03 Input=d00021.gjf Output=d00021.log Initial command: l1.exe .\gxx.inp d00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ N-Methylmolpholine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.16069 -0.99963 -1.07152 C -1.30898 -0.79914 0.33321 C 0.04257 -0.7184 1.04264 C 0.50612 0.78384 -0.82679 C 0.02458 -0.42304 -1.62193 H -1.89361 -1.64599 0.71035 H 0.56499 -1.67699 0.91344 H -0.2152 -0.13093 -2.64996 H 1.37279 1.23693 -1.32751 N 0.88651 0.37778 0.52873 C 0.99974 1.51907 1.42071 H 0.04686 2.06413 1.57752 H 1.72205 2.23241 1.00629 H 1.37436 1.19546 2.39764 H -1.89002 0.11756 0.5258 H -0.11638 -0.58507 2.11884 H -0.29726 1.54718 -0.8255 H 0.82724 -1.17606 -1.66286 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 8 0 -1.160691 -0.999630 -1.071524 2 6 0 -1.308978 -0.799143 0.333213 3 6 0 0.042569 -0.718400 1.042641 4 6 0 0.506116 0.783843 -0.826787 5 6 0 0.024583 -0.423040 -1.621933 6 1 0 -1.893614 -1.645993 0.710345 7 1 0 0.564986 -1.676993 0.913436 8 1 0 -0.215201 -0.130928 -2.649959 9 1 0 1.372790 1.236933 -1.327514 10 7 0 0.886506 0.377776 0.528727 11 6 0 0.999740 1.519071 1.420711 12 1 0 0.046857 2.064129 1.577518 13 1 0 1.722048 2.232408 1.006291 14 1 0 1.374360 1.195463 2.397641 15 1 0 -1.890020 0.117561 0.525799 16 1 0 -0.116376 -0.585065 2.118844 17 1 0 -0.297262 1.547176 -0.825503 18 1 0 0.827237 -1.176065 -1.662862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.426699 0.000000 3 C 2.448799 1.528557 0.000000 4 C 2.453347 2.673203 2.442616 0.000000 5 C 1.428383 2.396338 2.680954 1.523383 0.000000 6 H 2.032245 1.095984 2.172476 3.745074 3.258008 7 H 2.716035 2.149191 1.099325 3.014557 2.879675 8 H 2.034711 3.246872 3.747914 2.163575 1.095291 9 H 3.389139 3.754398 3.348201 1.098700 2.158670 10 N 2.940929 2.498703 1.475784 1.465266 2.451439 11 C 4.150006 3.447746 2.462801 2.415673 3.739039 12 H 4.226371 3.403661 2.833475 2.762379 4.052530 13 H 4.803495 4.339407 3.395473 2.633820 4.103700 14 H 4.824937 3.929456 2.696769 3.364553 4.538549 15 H 2.081221 1.102291 2.168146 2.831058 2.927578 16 H 3.382440 2.157917 1.096017 3.307287 3.746936 17 H 2.700417 2.805603 2.956058 1.108194 2.149334 18 H 2.081505 2.947847 2.853928 2.154849 1.101351 6 7 8 9 10 6 H 0.000000 7 H 2.467169 0.000000 8 H 4.050202 3.961917 0.000000 9 H 4.809732 3.763690 2.478229 0.000000 10 N 3.443500 2.115054 3.402437 2.102439 0.000000 11 C 4.346694 3.265144 4.557294 2.787743 1.452932 12 H 4.275794 3.834770 4.770588 3.298722 2.156099 13 H 5.310611 4.078092 4.765129 2.561171 2.089464 14 H 4.647633 3.333010 5.455665 3.725386 2.097488 15 H 1.773187 3.065574 3.598917 3.915826 2.788695 16 H 2.503599 1.763397 4.791397 4.173089 2.112181 17 H 3.886322 3.763329 2.480203 1.771254 2.145400 18 H 3.640875 2.637615 1.775766 2.496526 2.687191 11 12 13 14 15 11 C 0.000000 12 H 1.108902 0.000000 13 H 1.096505 1.777888 0.000000 14 H 1.095196 1.785903 1.769745 0.000000 15 H 3.334039 2.940533 4.213133 3.914313 0.000000 16 H 2.482034 2.708857 3.543407 2.338868 2.485415 17 H 2.593932 2.481969 2.811161 3.647832 2.531146 18 H 4.099016 4.648431 4.420718 4.734044 3.721181 16 17 18 16 H 0.000000 17 H 3.639828 0.000000 18 H 3.942205 3.062957 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] Deg. of freedom 48 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 8 0 -1.854747 -0.119977 0.200358 2 6 0 -0.935829 -1.190616 0.411999 3 6 0 0.255324 -1.115778 -0.543010 4 6 0 0.202159 1.217035 0.179160 5 6 0 -1.248695 1.086263 -0.266508 6 1 0 -1.496725 -2.119594 0.258447 7 1 0 -0.113950 -1.215077 -1.573685 8 1 0 -1.845689 1.913566 0.132029 9 1 0 0.602194 2.189753 -0.138541 10 7 0 1.010414 0.144962 -0.407687 11 6 0 2.292781 0.009581 0.261806 12 1 0 2.215100 -0.286170 1.327714 13 1 0 2.823804 0.968200 0.224573 14 1 0 2.909297 -0.732916 -0.255939 15 1 0 -0.581709 -1.185155 1.455845 16 1 0 0.924022 -1.964941 -0.361295 17 1 0 0.231952 1.205683 1.286895 18 1 0 -1.297653 1.132824 -1.365784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6190021 2.3597862 1.7928424 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -3.504964574185 -0.226724290634 0.378621653082 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 O1 Shell 2 SP 3 bf 2 - 5 -3.504964574185 -0.226724290634 0.378621653082 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 O1 Shell 3 SP 1 bf 6 - 9 -3.504964574185 -0.226724290634 0.378621653082 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -3.504964574185 -0.226724290634 0.378621653082 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.768460036031 -2.249938486986 0.778564954233 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 -1.768460036031 -2.249938486986 0.778564954233 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 -1.768460036031 -2.249938486986 0.778564954233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.768460036031 -2.249938486986 0.778564954233 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.482492887615 -2.108515102266 -1.026139262271 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 0.482492887615 -2.108515102266 -1.026139262271 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 0.482492887615 -2.108515102266 -1.026139262271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.482492887615 -2.108515102266 -1.026139262271 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.382024224847 2.299862365056 0.338562489270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.382024224847 2.299862365056 0.338562489270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.382024224847 2.299862365056 0.338562489270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.382024224847 2.299862365056 0.338562489270 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.359691799843 2.052740209306 -0.503626333575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.359691799843 2.052740209306 -0.503626333575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.359691799843 2.052740209306 -0.503626333575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.359691799843 2.052740209306 -0.503626333575 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -2.828399481577 -4.005451459008 0.488393704386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -2.828399481577 -4.005451459008 0.488393704386 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -0.215333843129 -2.296162727492 -2.973833453064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -0.215333843129 -2.296162727492 -2.973833453064 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.487846888981 3.616115433234 0.249499448809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.487846888981 3.616115433234 0.249499448809 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.137981446470 4.138033087524 -0.261804113650 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 1.137981446470 4.138033087524 -0.261804113650 0.1612777588D+00 0.1000000000D+01 Atom N10 Shell 29 S 6 bf 84 - 84 1.909405925284 0.273939062982 -0.770416723121 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 N10 Shell 30 SP 3 bf 85 - 88 1.909405925284 0.273939062982 -0.770416723121 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 N10 Shell 31 SP 1 bf 89 - 92 1.909405925284 0.273939062982 -0.770416723121 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 32 D 1 bf 93 - 98 1.909405925284 0.273939062982 -0.770416723121 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 4.332727236117 0.018105930501 0.494741882452 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 C11 Shell 34 SP 3 bf 100 - 103 4.332727236117 0.018105930501 0.494741882452 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 C11 Shell 35 SP 1 bf 104 - 107 4.332727236117 0.018105930501 0.494741882452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 4.332727236117 0.018105930501 0.494741882452 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.185932785191 -0.540783582890 2.509016620361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.185932785191 -0.540783582890 2.509016620361 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.336216920157 1.829633118235 0.424382033877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.336216920157 1.829633118235 0.424382033877 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.497774732847 -1.385011278447 -0.483653743600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.497774732847 -1.385011278447 -0.483653743600 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -1.099270523380 -2.239618981324 2.751148308409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -1.099270523380 -2.239618981324 2.751148308409 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 1.746147928695 -3.713200009758 -0.682749276476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 1.746147928695 -3.713200009758 -0.682749276476 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 0.438325849651 2.278411420927 2.431879303579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 0.438325849651 2.278411420927 2.431879303579 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 49 S 3 bf 126 - 126 -2.452208885677 2.140726369538 -2.580957376090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 50 S 1 bf 127 - 127 -2.452208885677 2.140726369538 -2.580957376090 0.1612777588D+00 0.1000000000D+01 There are 127 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 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) (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) (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) = -327.091520863 A.U. after 13 cycles Convg = 0.9167D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 61.23 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) (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) (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 -- -19.13752 -14.32229 -10.22730 -10.22729 -10.20868 Alpha occ. eigenvalues -- -10.20830 -10.20323 -1.02296 -0.91398 -0.76594 Alpha occ. eigenvalues -- -0.72334 -0.65722 -0.63577 -0.53961 -0.50528 Alpha occ. eigenvalues -- -0.49603 -0.47649 -0.42800 -0.42120 -0.41350 Alpha occ. eigenvalues -- -0.40509 -0.38499 -0.37399 -0.36389 -0.35097 Alpha occ. eigenvalues -- -0.29673 -0.24305 -0.20457 Alpha virt. eigenvalues -- 0.07959 0.11664 0.12270 0.13131 0.13799 Alpha virt. eigenvalues -- 0.14399 0.15961 0.16541 0.16916 0.17929 Alpha virt. eigenvalues -- 0.19180 0.19582 0.20485 0.21284 0.25168 Alpha virt. eigenvalues -- 0.26146 0.30036 0.30987 0.49818 0.51868 Alpha virt. eigenvalues -- 0.53604 0.56037 0.56735 0.57663 0.58746 Alpha virt. eigenvalues -- 0.59219 0.63057 0.64251 0.66185 0.73025 Alpha virt. eigenvalues -- 0.74213 0.80404 0.81031 0.82733 0.82836 Alpha virt. eigenvalues -- 0.84629 0.85550 0.86195 0.90154 0.91244 Alpha virt. eigenvalues -- 0.92108 0.92961 0.94758 0.94869 0.97446 Alpha virt. eigenvalues -- 0.98887 1.01423 1.05705 1.13578 1.17474 Alpha virt. eigenvalues -- 1.21505 1.34793 1.36887 1.38338 1.40195 Alpha virt. eigenvalues -- 1.42884 1.51402 1.57836 1.60802 1.64393 Alpha virt. eigenvalues -- 1.71922 1.79468 1.83335 1.85586 1.88624 Alpha virt. eigenvalues -- 1.90870 1.93650 1.99080 2.01007 2.02685 Alpha virt. eigenvalues -- 2.04961 2.06247 2.09660 2.15746 2.20987 Alpha virt. eigenvalues -- 2.22278 2.26839 2.30521 2.32569 2.34712 Alpha virt. eigenvalues -- 2.40692 2.43966 2.48458 2.52147 2.54651 Alpha virt. eigenvalues -- 2.58089 2.60254 2.71550 2.79037 2.83672 Alpha virt. eigenvalues -- 2.89218 2.94774 3.96893 4.05070 4.22739 Alpha virt. eigenvalues -- 4.27428 4.35162 4.41877 4.61825 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13752 -14.32229 -10.22730 -10.22729 -10.20868 1 1 O 1S 0.99272 0.00000 -0.00011 -0.00018 0.00003 2 2S 0.02576 0.00000 -0.00029 -0.00046 0.00013 3 2PX 0.00092 0.00001 -0.00002 -0.00003 -0.00001 4 2PY 0.00008 -0.00001 0.00008 -0.00005 0.00004 5 2PZ -0.00015 0.00000 -0.00001 0.00001 -0.00001 6 3S 0.01296 0.00006 0.00264 0.00413 -0.00143 7 3PX 0.00039 0.00002 0.00025 0.00034 -0.00050 8 3PY 0.00004 0.00008 -0.00015 0.00011 -0.00019 9 3PZ -0.00007 -0.00003 -0.00001 -0.00006 0.00027 10 4XX -0.00822 0.00000 -0.00042 -0.00047 0.00009 11 4YY -0.00825 0.00001 -0.00042 -0.00083 0.00007 12 4ZZ -0.00816 0.00002 -0.00011 -0.00026 0.00005 13 4XY 0.00001 0.00001 0.00042 -0.00016 -0.00007 14 4XZ 0.00001 0.00000 -0.00008 0.00010 -0.00007 15 4YZ 0.00004 0.00001 0.00006 0.00028 0.00000 16 2 C 1S 0.00002 0.00001 0.96280 0.24330 -0.00602 17 2S 0.00024 0.00009 0.04821 0.01200 -0.00075 18 2PX -0.00026 -0.00003 -0.00024 -0.00009 -0.00006 19 2PY 0.00026 -0.00001 0.00063 0.00008 0.00004 20 2PZ -0.00006 0.00003 -0.00009 0.00002 0.00001 21 3S -0.00196 -0.00052 -0.01774 -0.00497 0.00662 22 3PX 0.00090 -0.00029 -0.00189 -0.00018 0.00238 23 3PY -0.00083 0.00001 -0.00110 -0.00001 0.00051 24 3PZ 0.00020 0.00008 0.00073 0.00048 -0.00174 25 4XX 0.00021 -0.00004 -0.00855 -0.00220 -0.00023 26 4YY 0.00018 0.00000 -0.00845 -0.00205 -0.00013 27 4ZZ 0.00004 -0.00001 -0.00859 -0.00224 -0.00018 28 4XY -0.00017 -0.00003 -0.00006 -0.00004 0.00003 29 4XZ 0.00001 0.00002 0.00013 0.00003 0.00015 30 4YZ -0.00003 0.00000 0.00005 -0.00004 -0.00003 31 3 C 1S 0.00000 -0.00002 0.00561 0.00113 0.99306 32 2S 0.00006 0.00001 -0.00006 -0.00043 0.05020 33 2PX -0.00001 0.00017 -0.00001 0.00018 0.00008 34 2PY -0.00001 0.00026 0.00009 -0.00009 0.00036 35 2PZ 0.00004 0.00002 -0.00010 0.00006 0.00012 36 3S 0.00017 0.00048 0.00560 0.00312 -0.02013 37 3PX -0.00010 -0.00025 -0.00175 -0.00152 0.00141 38 3PY 0.00020 -0.00008 -0.00008 0.00114 -0.00137 39 3PZ -0.00022 0.00040 0.00222 0.00000 -0.00134 40 4XX -0.00002 0.00002 -0.00033 -0.00015 -0.00887 41 4YY -0.00003 0.00009 -0.00016 -0.00011 -0.00884 42 4ZZ -0.00002 -0.00004 -0.00023 -0.00018 -0.00886 43 4XY 0.00004 0.00009 -0.00004 -0.00002 -0.00004 44 4XZ 0.00003 -0.00002 0.00012 0.00003 0.00012 45 4YZ 0.00002 0.00004 0.00002 0.00003 -0.00005 46 4 C 1S 0.00000 -0.00001 -0.00179 0.00562 -0.00177 47 2S 0.00006 0.00004 -0.00050 -0.00018 -0.00005 48 2PX -0.00004 0.00018 0.00009 0.00015 0.00002 49 2PY 0.00003 -0.00021 0.00015 -0.00004 0.00007 50 2PZ -0.00003 -0.00016 -0.00015 0.00001 0.00005 51 3S 0.00002 0.00039 0.00101 0.00614 -0.00172 52 3PX -0.00001 -0.00023 0.00017 -0.00283 0.00028 53 3PY -0.00023 -0.00023 -0.00167 -0.00060 0.00043 54 3PZ 0.00026 0.00033 0.00081 -0.00097 0.00053 55 4XX -0.00004 0.00003 -0.00003 -0.00038 0.00002 56 4YY -0.00004 0.00005 -0.00002 -0.00019 0.00011 57 4ZZ 0.00000 0.00000 -0.00009 -0.00020 -0.00001 58 4XY -0.00002 -0.00008 0.00000 0.00002 -0.00001 59 4XZ -0.00002 -0.00002 0.00000 -0.00006 -0.00004 60 4YZ 0.00002 0.00007 0.00005 -0.00001 0.00000 61 5 C 1S 0.00002 0.00000 -0.24334 0.96278 0.00012 62 2S 0.00023 0.00009 -0.01232 0.04809 -0.00043 63 2PX -0.00018 -0.00002 -0.00006 -0.00010 -0.00011 64 2PY -0.00030 0.00001 0.00022 -0.00061 0.00007 65 2PZ 0.00013 0.00000 -0.00008 0.00017 0.00014 66 3S -0.00192 -0.00028 0.00375 -0.01778 0.00232 67 3PX 0.00065 -0.00015 0.00062 -0.00206 0.00101 68 3PY 0.00098 0.00016 -0.00021 0.00046 -0.00120 69 3PZ -0.00046 -0.00016 -0.00028 -0.00021 -0.00057 70 4XX 0.00015 -0.00006 0.00215 -0.00868 -0.00007 71 4YY 0.00022 -0.00001 0.00221 -0.00840 -0.00004 72 4ZZ 0.00005 -0.00001 0.00209 -0.00856 -0.00012 73 4XY 0.00015 0.00003 -0.00002 0.00003 0.00000 74 4XZ -0.00005 -0.00001 0.00003 -0.00011 0.00000 75 4YZ -0.00009 0.00001 -0.00004 -0.00002 -0.00003 76 6 H 1S 0.00011 0.00002 -0.00008 0.00006 -0.00018 77 2S 0.00007 -0.00001 0.00217 0.00079 -0.00007 78 7 H 1S -0.00003 0.00000 -0.00017 -0.00027 0.00014 79 2S -0.00009 -0.00004 0.00043 -0.00053 0.00288 80 8 H 1S 0.00011 0.00001 0.00008 -0.00004 0.00003 81 2S 0.00006 -0.00003 -0.00038 0.00235 0.00057 82 9 H 1S 0.00005 0.00002 0.00009 -0.00018 0.00006 83 2S 0.00002 0.00004 0.00069 0.00003 0.00009 84 10 N 1S -0.00001 0.99274 0.00000 0.00003 -0.00015 85 2S -0.00003 0.03477 0.00002 0.00008 -0.00027 86 2PX 0.00001 -0.00021 -0.00003 0.00005 0.00004 87 2PY -0.00001 -0.00031 0.00006 0.00000 0.00008 88 2PZ -0.00001 0.00102 -0.00001 0.00000 0.00002 89 3S 0.00002 0.00307 -0.00077 -0.00180 0.00428 90 3PX -0.00005 0.00028 0.00111 0.00045 -0.00152 91 3PY 0.00011 0.00021 -0.00026 0.00008 -0.00079 92 3PZ 0.00004 -0.00076 -0.00033 -0.00014 -0.00007 93 4XX 0.00001 -0.00822 -0.00003 0.00010 -0.00027 94 4YY -0.00002 -0.00822 0.00000 0.00008 -0.00051 95 4ZZ -0.00003 -0.00817 -0.00001 0.00001 -0.00016 96 4XY 0.00000 0.00000 0.00005 -0.00004 -0.00020 97 4XZ -0.00001 -0.00001 0.00000 -0.00001 -0.00004 98 4YZ -0.00001 -0.00002 -0.00002 0.00002 -0.00005 99 11 C 1S 0.00000 0.00001 0.00010 -0.00004 -0.00098 100 2S 0.00001 0.00013 0.00020 -0.00011 -0.00041 101 2PX 0.00000 -0.00028 -0.00002 -0.00001 0.00012 102 2PY 0.00001 0.00003 -0.00001 -0.00003 0.00010 103 2PZ 0.00001 -0.00017 0.00003 -0.00001 0.00001 104 3S -0.00002 -0.00008 -0.00115 0.00058 0.00135 105 3PX 0.00001 0.00003 0.00047 -0.00032 -0.00065 106 3PY -0.00012 -0.00006 0.00007 0.00019 -0.00068 107 3PZ -0.00006 0.00035 0.00021 0.00009 -0.00021 108 4XX 0.00000 0.00011 0.00003 0.00000 -0.00002 109 4YY 0.00000 -0.00002 0.00008 -0.00001 -0.00011 110 4ZZ 0.00000 0.00002 0.00005 -0.00005 -0.00009 111 4XY 0.00001 -0.00001 -0.00001 -0.00001 0.00005 112 4XZ 0.00001 0.00006 -0.00002 0.00001 0.00006 113 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00001 114 12 H 1S 0.00001 -0.00005 0.00011 -0.00001 -0.00013 115 2S 0.00000 -0.00020 -0.00006 -0.00019 -0.00010 116 13 H 1S 0.00001 -0.00001 0.00005 -0.00008 0.00001 117 2S 0.00007 -0.00003 -0.00002 0.00005 0.00034 118 14 H 1S -0.00002 0.00000 0.00003 -0.00001 -0.00007 119 2S -0.00004 0.00001 0.00018 0.00011 -0.00042 120 15 H 1S 0.00010 0.00003 0.00014 0.00003 -0.00030 121 2S -0.00003 0.00004 0.00301 0.00063 -0.00003 122 16 H 1S 0.00005 -0.00005 -0.00025 0.00000 0.00007 123 2S -0.00002 -0.00006 -0.00017 0.00061 0.00235 124 17 H 1S -0.00003 -0.00008 -0.00023 -0.00025 0.00009 125 2S -0.00007 -0.00021 -0.00057 0.00011 -0.00019 126 18 H 1S 0.00010 0.00003 -0.00002 0.00013 -0.00023 127 2S -0.00003 -0.00012 -0.00083 0.00286 -0.00053 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20830 -10.20323 -1.02296 -0.91398 -0.76594 1 1 O 1S 0.00004 -0.00001 -0.19112 0.05049 0.00067 2 2S 0.00016 -0.00006 0.41653 -0.11098 -0.00165 3 2PX 0.00000 0.00000 0.10076 -0.01226 -0.01664 4 2PY -0.00003 -0.00003 0.00847 -0.00086 0.13529 5 2PZ 0.00003 0.00001 -0.01673 0.00179 -0.03112 6 3S -0.00161 0.00041 0.42658 -0.12812 -0.00122 7 3PX -0.00061 0.00014 0.05952 -0.01047 -0.00811 8 3PY 0.00011 0.00027 0.00507 -0.00144 0.06393 9 3PZ -0.00016 -0.00006 -0.00986 0.00212 -0.01401 10 4XX 0.00012 -0.00002 0.00397 0.00153 -0.00275 11 4YY 0.00011 -0.00004 0.00630 -0.00134 0.00192 12 4ZZ 0.00004 -0.00002 -0.01030 0.00215 0.00077 13 4XY 0.00006 0.00001 -0.00131 0.00048 0.01263 14 4XZ 0.00002 0.00000 -0.00224 0.00004 -0.00258 15 4YZ -0.00002 -0.00001 -0.00645 0.00135 -0.00238 16 2 C 1S 0.00013 -0.00002 -0.07112 -0.00328 0.10943 17 2S -0.00053 0.00019 0.13581 0.00447 -0.21684 18 2PX -0.00017 0.00001 -0.04904 0.04404 -0.01647 19 2PY -0.00012 0.00003 0.07484 -0.01229 0.00715 20 2PZ -0.00009 0.00005 -0.01894 -0.00937 0.02534 21 3S 0.00278 -0.00134 0.03995 0.01939 -0.16338 22 3PX 0.00107 -0.00098 -0.00088 0.00766 -0.01118 23 3PY 0.00168 -0.00035 -0.00770 0.00429 0.00953 24 3PZ 0.00014 -0.00013 0.00568 -0.00474 -0.00012 25 4XX -0.00011 -0.00001 0.00165 0.00188 -0.00207 26 4YY -0.00007 0.00008 0.00845 -0.00316 0.00384 27 4ZZ -0.00014 0.00007 -0.00654 0.00225 0.00089 28 4XY -0.00001 -0.00003 -0.01192 0.00503 -0.00007 29 4XZ -0.00002 0.00000 0.00292 -0.00392 0.00214 30 4YZ -0.00005 0.00002 -0.00391 0.00011 -0.00026 31 3 C 1S 0.00180 0.00082 -0.02471 -0.07292 0.10116 32 2S 0.00013 -0.00043 0.04291 0.14013 -0.19685 33 2PX 0.00003 -0.00010 -0.01615 0.04232 0.02525 34 2PY 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-0.00006 0.00179 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 C 1S -0.00007 -0.00119 -0.00009 0.00000 -0.00001 100 2S 0.00065 0.01108 0.00147 -0.00034 0.00026 101 2PX 0.00097 0.01643 -0.00153 -0.00062 0.00102 102 2PY -0.00166 0.00013 0.00005 0.00000 -0.00001 103 2PZ 0.00027 -0.00578 0.00118 -0.00007 -0.00010 104 3S 0.00116 0.01537 0.00209 -0.00111 0.00127 105 3PX 0.00069 0.01050 -0.00096 -0.00074 0.00164 106 3PY -0.00014 -0.00035 0.00004 -0.00002 -0.00002 107 3PZ -0.00015 0.00230 0.00078 -0.00010 -0.00044 108 4XX 0.00026 0.00464 -0.00006 -0.00003 0.00007 109 4YY -0.00001 -0.00005 0.00003 0.00002 -0.00001 110 4ZZ -0.00021 -0.00215 -0.00004 0.00000 -0.00002 111 4XY 0.00119 -0.00002 0.00000 0.00000 0.00000 112 4XZ -0.00001 0.00059 -0.00005 -0.00001 -0.00001 113 4YZ 0.00031 0.00004 -0.00001 0.00000 0.00000 114 12 H 1S -0.00063 -0.00854 -0.00001 0.00000 0.00002 115 2S -0.00387 -0.04752 -0.00020 -0.00002 -0.00029 116 13 H 1S -0.00144 0.00096 0.00007 0.00000 0.00000 117 2S -0.00572 0.00393 0.00024 0.00024 -0.00005 118 14 H 1S -0.00050 0.00033 0.00009 0.00000 0.00000 119 2S -0.00211 0.00111 0.00035 0.00007 0.00000 120 15 H 1S -0.00026 0.00005 0.00000 0.00000 0.00000 121 2S -0.00179 0.00162 0.00000 -0.00002 0.00006 122 16 H 1S -0.00467 -0.00006 -0.00001 0.00015 0.00000 123 2S -0.02043 -0.00034 -0.00023 0.00073 -0.00010 124 17 H 1S 0.00000 -0.00856 -0.00001 0.00000 0.00002 125 2S 0.00348 -0.04803 -0.00008 -0.00009 -0.00029 126 18 H 1S -0.00026 0.00019 0.00000 0.00000 0.00000 127 2S -0.00079 0.00399 -0.00003 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00109 97 4XZ 0.00000 0.00120 98 4YZ 0.00000 0.00000 0.00092 99 11 C 1S 0.00000 -0.00011 0.00000 2.05047 100 2S 0.00006 0.00139 0.00003 -0.01224 0.30915 101 2PX 0.00010 0.00231 0.00010 0.00000 0.00000 102 2PY 0.00131 0.00007 0.00024 0.00000 0.00000 103 2PZ 0.00007 -0.00001 0.00000 0.00000 0.00000 104 3S 0.00002 0.00063 0.00003 -0.03142 0.22328 105 3PX 0.00001 0.00022 0.00002 0.00000 0.00000 106 3PY 0.00072 0.00001 0.00015 0.00000 0.00000 107 3PZ 0.00002 0.00006 0.00001 0.00000 0.00000 108 4XX 0.00000 -0.00003 0.00001 -0.00133 -0.00213 109 4YY 0.00000 -0.00004 0.00000 -0.00145 -0.00006 110 4ZZ 0.00001 0.00001 0.00000 -0.00138 -0.00158 111 4XY -0.00017 -0.00001 0.00004 0.00000 0.00000 112 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00005 0.00000 -0.00158 0.02631 115 2S 0.00002 0.00019 -0.00002 -0.00034 0.00702 116 13 H 1S 0.00008 0.00000 0.00001 -0.00173 0.02878 117 2S 0.00028 -0.00006 0.00000 -0.00090 0.01409 118 14 H 1S 0.00007 -0.00001 0.00000 -0.00175 0.02906 119 2S 0.00021 -0.00004 0.00000 -0.00088 0.01384 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 -0.00002 -0.00002 0.00000 0.00004 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 123 2S -0.00002 0.00000 -0.00001 0.00004 -0.00097 124 17 H 1S 0.00000 0.00002 0.00004 0.00000 -0.00001 125 2S -0.00003 0.00000 0.00017 0.00003 -0.00074 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 0.00002 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 0.36684 102 2PY 0.00000 0.41871 103 2PZ 0.00000 0.00000 0.39768 104 3S 0.00000 0.00000 0.00000 0.26872 105 3PX 0.08607 0.00000 0.00000 0.00000 0.06683 106 3PY 0.00000 0.11048 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.09545 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00178 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00068 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00066 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00080 0.00676 0.08619 0.03579 0.00061 115 2S 0.00057 0.00459 0.05820 0.00745 0.00065 116 13 H 1S 0.02151 0.07629 0.00017 0.03625 0.01355 117 2S 0.01291 0.04684 0.00017 0.01815 0.01220 118 14 H 1S 0.02943 0.04581 0.02304 0.03535 0.01853 119 2S 0.01772 0.02773 0.01475 0.01537 0.01694 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00005 121 2S 0.00013 0.00002 0.00000 0.00015 0.00096 122 16 H 1S -0.00004 -0.00004 -0.00001 -0.00097 -0.00022 123 2S -0.00130 0.00034 -0.00032 -0.00499 -0.00223 124 17 H 1S -0.00003 0.00000 0.00000 -0.00063 -0.00034 125 2S -0.00092 -0.00014 0.00045 -0.00390 -0.00182 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00003 0.00005 106 107 108 109 110 106 3PY 0.09146 107 3PZ 0.00000 0.07460 108 4XX 0.00000 0.00000 0.00171 109 4YY 0.00000 0.00000 -0.00005 0.00130 110 4ZZ 0.00000 0.00000 -0.00038 -0.00018 0.00228 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00401 0.05221 -0.00124 -0.00077 0.00688 115 2S 0.00338 0.04786 -0.00440 -0.00217 0.00838 116 13 H 1S 0.04876 0.00001 -0.00041 0.00427 -0.00106 117 2S 0.04600 0.00005 0.00002 0.00402 -0.00325 118 14 H 1S 0.03087 0.01320 -0.00001 0.00115 -0.00083 119 2S 0.02914 0.01337 0.00063 0.00145 -0.00186 120 15 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 122 16 H 1S -0.00011 -0.00012 0.00000 0.00000 0.00000 123 2S 0.00172 -0.00047 -0.00012 0.00013 0.00006 124 17 H 1S 0.00030 -0.00035 0.00000 0.00000 0.00000 125 2S 0.00138 -0.00057 -0.00028 -0.00003 0.00027 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00166 112 4XZ 0.00000 0.00147 113 4YZ 0.00000 0.00000 0.00071 114 12 H 1S 0.00000 0.00003 0.00112 0.21423 115 2S 0.00000 -0.00003 0.00032 0.12221 0.20553 116 13 H 1S 0.00320 0.00002 -0.00001 -0.00051 -0.00889 117 2S 0.00073 0.00001 -0.00001 -0.00784 -0.02834 118 14 H 1S 0.00238 0.00152 0.00171 -0.00050 -0.00864 119 2S 0.00053 0.00033 0.00036 -0.00756 -0.02575 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 121 2S 0.00000 0.00000 0.00000 0.00006 0.00082 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00013 123 2S -0.00004 0.00000 -0.00001 0.00025 0.00306 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00112 125 2S 0.00002 -0.00006 -0.00002 0.00127 0.01379 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00003 116 117 118 119 120 116 13 H 1S 0.21435 117 2S 0.10828 0.14355 118 14 H 1S -0.00038 -0.00538 0.21470 119 2S -0.00559 -0.01380 0.10791 0.14076 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.22055 121 2S 0.00000 -0.00006 0.00000 0.00002 0.12289 122 16 H 1S 0.00000 0.00003 -0.00001 0.00014 -0.00001 123 2S 0.00000 0.00008 0.00030 0.00255 -0.00021 124 17 H 1S 0.00000 -0.00016 0.00000 0.00001 0.00000 125 2S -0.00024 -0.00253 -0.00002 -0.00027 -0.00034 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00004 0.00000 0.00000 -0.00003 121 122 123 124 125 121 2S 0.19322 122 16 H 1S -0.00043 0.21652 123 2S -0.00037 0.11217 0.15857 124 17 H 1S -0.00011 0.00000 0.00000 0.21703 125 2S -0.00256 0.00000 0.00016 0.12424 0.21647 126 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00047 127 2S -0.00092 0.00000 -0.00012 0.00047 0.00672 126 127 126 18 H 1S 0.21983 127 2S 0.11992 0.18937 Gross orbital populations: 1 1 1 O 1S 1.99233 2 2S 0.89350 3 2PX 0.96837 4 2PY 0.82464 5 2PZ 1.12212 6 3S 1.00156 7 3PX 0.59054 8 3PY 0.40390 9 3PZ 0.68039 10 4XX -0.00501 11 4YY 0.01095 12 4ZZ -0.01262 13 4XY 0.01055 14 4XZ 0.00363 15 4YZ 0.00352 16 2 C 1S 1.99208 17 2S 0.69162 18 2PX 0.67345 19 2PY 0.64608 20 2PZ 0.73126 21 3S 0.52240 22 3PX 0.21137 23 3PY 0.22101 24 3PZ 0.28105 25 4XX -0.00191 26 4YY 0.00798 27 4ZZ 0.00533 28 4XY 0.01890 29 4XZ 0.01324 30 4YZ 0.00633 31 3 C 1S 1.99214 32 2S 0.68666 33 2PX 0.70669 34 2PY 0.65778 35 2PZ 0.72554 36 3S 0.55042 37 3PX 0.25788 38 3PY 0.22929 39 3PZ 0.31156 40 4XX -0.00221 41 4YY 0.00457 42 4ZZ 0.00386 43 4XY 0.01501 44 4XZ 0.01108 45 4YZ 0.00732 46 4 C 1S 1.99215 47 2S 0.68735 48 2PX 0.69541 49 2PY 0.68524 50 2PZ 0.70915 51 3S 0.54263 52 3PX 0.23166 53 3PY 0.25730 54 3PZ 0.30290 55 4XX -0.00243 56 4YY 0.00831 57 4ZZ 0.00862 58 4XY 0.01134 59 4XZ 0.00736 60 4YZ 0.00716 61 5 C 1S 1.99206 62 2S 0.69186 63 2PX 0.70477 64 2PY 0.62034 65 2PZ 0.72754 66 3S 0.52627 67 3PX 0.23018 68 3PY 0.19323 69 3PZ 0.29257 70 4XX -0.00123 71 4YY 0.00715 72 4ZZ 0.00954 73 4XY 0.01643 74 4XZ 0.00653 75 4YZ 0.01127 76 6 H 1S 0.53597 77 2S 0.32239 78 7 H 1S 0.53379 79 2S 0.31486 80 8 H 1S 0.53649 81 2S 0.31971 82 9 H 1S 0.53283 83 2S 0.32483 84 10 N 1S 1.99178 85 2S 0.76996 86 2PX 0.75018 87 2PY 0.75918 88 2PZ 0.98837 89 3S 0.87335 90 3PX 0.31172 91 3PY 0.32353 92 3PZ 0.60591 93 4XX 0.00161 94 4YY 0.00058 95 4ZZ -0.02093 96 4XY 0.01103 97 4XZ 0.00873 98 4YZ 0.00562 99 11 C 1S 1.99188 100 2S 0.68492 101 2PX 0.65946 102 2PY 0.73475 103 2PZ 0.70463 104 3S 0.58479 105 3PX 0.22342 106 3PY 0.35674 107 3PZ 0.31659 108 4XX 0.00302 109 4YY 0.00472 110 4ZZ 0.00699 111 4XY 0.01212 112 4XZ 0.01064 113 4YZ 0.00512 114 12 H 1S 0.52869 115 2S 0.35286 116 13 H 1S 0.52985 117 2S 0.32030 118 14 H 1S 0.53057 119 2S 0.31891 120 15 H 1S 0.53758 121 2S 0.33663 122 16 H 1S 0.53230 123 2S 0.32898 124 17 H 1S 0.53221 125 2S 0.34664 126 18 H 1S 0.53619 127 2S 0.32813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.205016 0.264303 -0.037290 -0.038837 0.265513 -0.039600 2 C 0.264303 4.849388 0.350818 -0.014548 -0.050622 0.367741 3 C -0.037290 0.350818 4.988527 -0.060035 -0.015294 -0.024206 4 C -0.038837 -0.014548 -0.060035 4.985558 0.361301 0.000017 5 C 0.265513 -0.050622 -0.015294 0.361301 4.824798 0.005223 6 H -0.039600 0.367741 -0.024206 0.000017 0.005223 0.600820 7 H -0.000546 -0.049053 0.375018 0.001338 0.002398 -0.003430 8 H -0.038516 0.004910 -0.000061 -0.027159 0.373608 -0.000275 9 H 0.002786 0.000140 0.005390 0.363115 -0.019399 0.000023 10 N -0.005813 -0.047401 0.323663 0.331971 -0.041673 0.004186 11 C -0.000028 -0.000303 -0.050707 -0.056108 0.004906 -0.000054 12 H 0.000015 0.002483 -0.002880 -0.008717 -0.000009 -0.000161 13 H 0.000005 -0.000249 0.005392 -0.001030 0.000177 0.000006 14 H -0.000002 -0.000185 -0.005136 0.005697 -0.000237 0.000009 15 H -0.045836 0.359849 -0.050213 0.004183 -0.001976 -0.050648 16 H 0.002972 -0.020416 0.354712 0.004909 0.000301 -0.001279 17 H 0.000020 0.003467 -0.001977 0.341011 -0.037991 -0.000193 18 H -0.045782 -0.000127 0.001874 -0.048505 0.357498 0.000181 7 8 9 10 11 12 1 O -0.000546 -0.038516 0.002786 -0.005813 -0.000028 0.000015 2 C -0.049053 0.004910 0.000140 -0.047401 -0.000303 0.002483 3 C 0.375018 -0.000061 0.005390 0.323663 -0.050707 -0.002880 4 C 0.001338 -0.027159 0.363115 0.331971 -0.056108 -0.008717 5 C 0.002398 0.373608 -0.019399 -0.041673 0.004906 -0.000009 6 H -0.003430 -0.000275 0.000023 0.004186 -0.000054 -0.000161 7 H 0.608755 0.000032 0.000100 -0.054357 0.005153 -0.000578 8 H 0.000032 0.594768 -0.001067 0.003626 -0.000192 0.000011 9 H 0.000100 -0.001067 0.609171 -0.047308 -0.001729 -0.001821 10 N -0.054357 0.003626 -0.047308 6.813070 0.330313 -0.052130 11 C 0.005153 -0.000192 -0.001729 0.330313 4.976239 0.348577 12 H -0.000578 0.000011 -0.001821 -0.052130 0.348577 0.664190 13 H -0.000152 0.000000 0.005238 -0.040672 0.380639 -0.045576 14 H 0.000689 0.000003 0.000032 -0.036688 0.378894 -0.042453 15 H 0.006437 0.000437 -0.000159 -0.004593 0.001272 0.000946 16 H -0.038962 0.000017 -0.000221 -0.036001 -0.009733 0.003440 17 H -0.000810 -0.004565 -0.053752 -0.058710 -0.007410 0.016179 18 H -0.003385 -0.049376 -0.002886 -0.000851 0.000074 0.000032 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.045836 0.002972 0.000020 -0.045782 2 C -0.000249 -0.000185 0.359849 -0.020416 0.003467 -0.000127 3 C 0.005392 -0.005136 -0.050213 0.354712 -0.001977 0.001874 4 C -0.001030 0.005697 0.004183 0.004909 0.341011 -0.048505 5 C 0.000177 -0.000237 -0.001976 0.000301 -0.037991 0.357498 6 H 0.000006 0.000009 -0.050648 -0.001279 -0.000193 0.000181 7 H -0.000152 0.000689 0.006437 -0.038962 -0.000810 -0.003385 8 H 0.000000 0.000003 0.000437 0.000017 -0.004565 -0.049376 9 H 0.005238 0.000032 -0.000159 -0.000221 -0.053752 -0.002886 10 N -0.040672 -0.036688 -0.004593 -0.036001 -0.058710 -0.000851 11 C 0.380639 0.378894 0.001272 -0.009733 -0.007410 0.000074 12 H -0.045576 -0.042453 0.000946 0.003440 0.016179 0.000032 13 H 0.574466 -0.025146 -0.000066 0.000104 -0.002943 -0.000040 14 H -0.025146 0.571278 0.000019 0.002988 -0.000280 -0.000002 15 H -0.000066 0.000019 0.659551 -0.001017 -0.003006 -0.000972 16 H 0.000104 0.002988 -0.001017 0.599425 0.000164 -0.000121 17 H -0.002943 -0.000280 -0.003006 0.000164 0.681981 0.007670 18 H -0.000040 -0.000002 -0.000972 -0.000121 0.007670 0.649047 Mulliken atomic charges: 1 1 O -0.488380 2 C -0.020193 3 C -0.157593 4 C -0.144162 5 C -0.028525 6 H 0.141640 7 H 0.151352 8 H 0.143800 9 H 0.142348 10 N -0.380633 11 C -0.299802 12 H 0.118453 13 H 0.149847 14 H 0.150521 15 H 0.125793 16 H 0.138719 17 H 0.121145 18 H 0.135671 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.488380 2 C 0.247239 3 C 0.132478 4 C 0.119331 5 C 0.250946 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.380633 11 C 0.119018 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.674524 2 C 0.468407 3 C 0.294299 4 C 0.318476 5 C 0.502040 6 H -0.057244 7 H -0.067838 8 H -0.054207 9 H -0.054573 10 N -0.605572 11 C 0.384290 12 H -0.100891 13 H -0.030383 14 H -0.030109 15 H -0.084731 16 H -0.030037 17 H -0.098579 18 H -0.078824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.674524 2 C 0.326432 3 C 0.196424 4 C 0.165323 5 C 0.369009 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.605572 11 C 0.222907 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.7176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3287 Y= -0.1531 Z= 0.3523 Tot= 1.3831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5374 YY= -39.8032 ZZ= -45.1739 XY= -1.1031 XZ= 1.7294 YZ= 0.2749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3659 YY= 4.3683 ZZ= -1.0024 XY= -1.1031 XZ= 1.7294 YZ= 0.2749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1079 YYY= -0.3583 ZZZ= 0.3622 XYY= -4.5159 XXY= 1.2339 XXZ= -0.9787 XZZ= -4.2157 YZZ= -1.1145 YYZ= -0.3741 XYZ= 1.1219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.7318 YYYY= -299.7081 ZZZZ= -116.6038 XXXY= -3.5772 XXXZ= -0.7261 YYYX= 2.2753 YYYZ= -0.5999 ZZZX= 0.5766 ZZZY= 0.1181 XXYY= -134.1578 XXZZ= -117.5709 YYZZ= -72.5520 XXYZ= 1.5104 YYXZ= -2.6017 ZZXY= -0.8527 N-N= 3.389786803164D+02 E-N=-1.438663677291D+03 KE= 3.240402255757D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13752 29.02691 2 (A)--O -14.32229 21.96041 3 (A)--O -10.22730 15.88705 4 (A)--O -10.22729 15.88670 5 (A)--O -10.20868 15.88571 6 (A)--O -10.20830 15.88574 7 (A)--O -10.20323 15.88355 8 (A)--O -1.02296 2.37955 9 (A)--O -0.91398 1.80685 10 (A)--O -0.76594 1.49505 11 (A)--O -0.72334 1.55029 12 (A)--O -0.65722 1.50941 13 (A)--O -0.63577 1.56805 14 (A)--O -0.53961 1.41411 15 (A)--O -0.50528 1.04504 16 (A)--O -0.49603 1.17917 17 (A)--O -0.47649 1.49488 18 (A)--O -0.42800 1.15769 19 (A)--O -0.42120 1.07229 20 (A)--O -0.41350 1.52629 21 (A)--O -0.40509 1.32039 22 (A)--O -0.38499 1.29795 23 (A)--O -0.37399 1.14674 24 (A)--O -0.36389 1.34547 25 (A)--O -0.35097 1.39431 26 (A)--O -0.29673 2.05711 27 (A)--O -0.24305 2.14016 28 (A)--O -0.20457 1.70324 29 (A)--V 0.07959 0.90757 30 (A)--V 0.11664 1.39138 31 (A)--V 0.12270 1.44511 32 (A)--V 0.13131 1.05866 33 (A)--V 0.13799 1.07937 34 (A)--V 0.14399 1.07723 35 (A)--V 0.15961 1.22201 36 (A)--V 0.16541 1.07834 37 (A)--V 0.16916 1.12889 38 (A)--V 0.17929 1.11165 39 (A)--V 0.19180 1.44457 40 (A)--V 0.19582 1.23926 41 (A)--V 0.20485 1.93213 42 (A)--V 0.21284 1.46494 43 (A)--V 0.25168 1.75075 44 (A)--V 0.26146 1.68967 45 (A)--V 0.30036 1.75489 46 (A)--V 0.30987 1.79359 47 (A)--V 0.49818 1.93056 48 (A)--V 0.51868 2.13970 49 (A)--V 0.53604 2.25702 50 (A)--V 0.56037 2.32086 51 (A)--V 0.56735 2.13188 52 (A)--V 0.57663 2.20212 53 (A)--V 0.58746 2.22074 54 (A)--V 0.59219 2.14799 55 (A)--V 0.63057 2.39653 56 (A)--V 0.64251 2.49808 57 (A)--V 0.66185 2.14868 58 (A)--V 0.73025 2.24430 59 (A)--V 0.74213 2.26027 60 (A)--V 0.80404 2.65394 61 (A)--V 0.81031 2.38968 62 (A)--V 0.82733 2.57677 63 (A)--V 0.82836 2.41242 64 (A)--V 0.84629 2.61600 65 (A)--V 0.85550 2.43037 66 (A)--V 0.86195 2.67549 67 (A)--V 0.90154 2.53926 68 (A)--V 0.91244 2.58712 69 (A)--V 0.92108 2.61030 70 (A)--V 0.92961 2.69558 71 (A)--V 0.94758 2.54419 72 (A)--V 0.94869 2.68997 73 (A)--V 0.97446 2.68287 74 (A)--V 0.98887 2.76231 75 (A)--V 1.01423 2.44896 76 (A)--V 1.05705 2.63038 77 (A)--V 1.13578 2.59031 78 (A)--V 1.17474 2.86939 79 (A)--V 1.21505 2.66022 80 (A)--V 1.34793 2.50958 81 (A)--V 1.36887 2.59603 82 (A)--V 1.38338 2.49793 83 (A)--V 1.40195 2.70747 84 (A)--V 1.42884 2.47469 85 (A)--V 1.51402 2.67592 86 (A)--V 1.57836 2.78847 87 (A)--V 1.60802 2.84794 88 (A)--V 1.64393 2.74362 89 (A)--V 1.71922 2.91356 90 (A)--V 1.79468 3.09258 91 (A)--V 1.83335 3.28255 92 (A)--V 1.85586 3.24929 93 (A)--V 1.88624 3.17437 94 (A)--V 1.90870 3.30719 95 (A)--V 1.93650 3.33826 96 (A)--V 1.99080 3.53749 97 (A)--V 2.01007 3.32578 98 (A)--V 2.02685 3.48736 99 (A)--V 2.04961 3.61111 100 (A)--V 2.06247 3.49059 101 (A)--V 2.09660 3.81245 102 (A)--V 2.15746 3.51064 103 (A)--V 2.20987 3.74257 104 (A)--V 2.22278 3.65209 105 (A)--V 2.26839 3.61717 106 (A)--V 2.30521 3.66680 107 (A)--V 2.32569 3.71926 108 (A)--V 2.34712 3.71807 109 (A)--V 2.40692 3.76146 110 (A)--V 2.43966 3.78424 111 (A)--V 2.48458 4.03296 112 (A)--V 2.52147 4.10469 113 (A)--V 2.54651 4.03998 114 (A)--V 2.58089 4.01843 115 (A)--V 2.60254 4.06849 116 (A)--V 2.71550 4.31573 117 (A)--V 2.79037 4.47600 118 (A)--V 2.83672 4.52447 119 (A)--V 2.89218 4.45741 120 (A)--V 2.94774 4.70430 121 (A)--V 3.96893 10.60918 122 (A)--V 4.05070 10.40383 123 (A)--V 4.22739 10.33525 124 (A)--V 4.27428 10.30156 125 (A)--V 4.35162 10.48225 126 (A)--V 4.41877 10.29183 127 (A)--V 4.61825 10.81755 Total kinetic energy from orbitals= 3.240402255757D+02 Exact polarizability: 64.058 -0.964 65.536 1.987 0.193 54.086 Approx polarizability: 81.967 -0.926 86.899 1.817 -0.075 79.434 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014649 0.000009053 -0.000008201 2 6 -0.000019466 0.000002906 0.000006139 3 6 0.000015991 0.000010225 -0.000003875 4 6 0.000015828 -0.000014327 0.000016350 5 6 -0.000025449 -0.000007947 0.000000728 6 1 -0.000004129 0.000003351 -0.000007919 7 1 -0.000002354 -0.000012992 -0.000005006 8 1 -0.000000755 0.000003018 -0.000006403 9 1 0.000003674 0.000004494 0.000001034 10 7 -0.000018305 0.000005318 0.000002179 11 6 0.000005814 -0.000016461 -0.000006367 12 1 0.000003511 0.000003099 0.000004585 13 1 0.000007423 0.000000476 0.000003158 14 1 0.000002824 -0.000002347 0.000006302 15 1 -0.000000734 0.000007150 0.000000429 16 1 0.000003246 -0.000004737 0.000000235 17 1 -0.000004286 0.000011780 -0.000002037 18 1 0.000002517 -0.000002057 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025449 RMS 0.000008722 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000015( 1) 0.000009( 19) -0.000008( 37) 2 C -0.000019( 2) 0.000003( 20) 0.000006( 38) 3 C 0.000016( 3) 0.000010( 21) -0.000004( 39) 4 C 0.000016( 4) -0.000014( 22) 0.000016( 40) 5 C -0.000025( 5) -0.000008( 23) 0.000001( 41) 6 H -0.000004( 6) 0.000003( 24) -0.000008( 42) 7 H -0.000002( 7) -0.000013( 25) -0.000005( 43) 8 H -0.000001( 8) 0.000003( 26) -0.000006( 44) 9 H 0.000004( 9) 0.000004( 27) 0.000001( 45) 10 N -0.000018( 10) 0.000005( 28) 0.000002( 46) 11 C 0.000006( 11) -0.000016( 29) -0.000006( 47) 12 H 0.000004( 12) 0.000003( 30) 0.000005( 48) 13 H 0.000007( 13) 0.000000( 31) 0.000003( 49) 14 H 0.000003( 14) -0.000002( 32) 0.000006( 50) 15 H -0.000001( 15) 0.000007( 33) 0.000000( 51) 16 H 0.000003( 16) -0.000005( 34) 0.000000( 52) 17 H -0.000004( 17) 0.000012( 35) -0.000002( 53) 18 H 0.000003( 18) -0.000002( 36) -0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000025449 RMS 0.000008722 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.090647412 A.U. after 9 cycles Convg = 0.7172D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 3.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13444 -14.32475 -10.22538 -10.22465 -10.20948 Alpha occ. eigenvalues -- -10.20936 -10.20894 -1.02017 -0.91617 -0.76503 Alpha occ. eigenvalues -- -0.72584 -0.65659 -0.63769 -0.53937 -0.50487 Alpha occ. eigenvalues -- -0.49646 -0.47697 -0.43078 -0.42101 -0.41463 Alpha occ. eigenvalues -- -0.40587 -0.38522 -0.37322 -0.36599 -0.35277 Alpha occ. eigenvalues -- -0.29472 -0.24022 -0.20686 Alpha virt. eigenvalues -- 0.07767 0.11587 0.12261 0.12952 0.13486 Alpha virt. eigenvalues -- 0.14485 0.15891 0.16579 0.16653 0.17823 Alpha virt. eigenvalues -- 0.19196 0.19329 0.20519 0.21224 0.25132 Alpha virt. eigenvalues -- 0.26016 0.30075 0.30933 0.49792 0.51658 Alpha virt. eigenvalues -- 0.53462 0.56033 0.56774 0.57650 0.58676 Alpha virt. eigenvalues -- 0.59214 0.63073 0.64309 0.66080 0.72756 Alpha virt. eigenvalues -- 0.74129 0.80181 0.80943 0.82673 0.82873 Alpha virt. eigenvalues -- 0.84564 0.85306 0.86292 0.90080 0.91049 Alpha virt. eigenvalues -- 0.92030 0.93047 0.94644 0.94901 0.97000 Alpha virt. eigenvalues -- 0.98980 1.01229 1.05677 1.13690 1.17612 Alpha virt. eigenvalues -- 1.21484 1.34726 1.36852 1.38319 1.40261 Alpha virt. eigenvalues -- 1.42936 1.51507 1.57920 1.60806 1.64502 Alpha virt. eigenvalues -- 1.71930 1.79382 1.83389 1.85529 1.88627 Alpha virt. eigenvalues -- 1.90761 1.93590 1.98955 2.00952 2.02681 Alpha virt. eigenvalues -- 2.04763 2.06217 2.09754 2.15410 2.20990 Alpha virt. eigenvalues -- 2.21955 2.26863 2.30610 2.32524 2.34716 Alpha virt. eigenvalues -- 2.40827 2.44051 2.48446 2.52183 2.54613 Alpha virt. eigenvalues -- 2.57950 2.60164 2.71700 2.78910 2.83546 Alpha virt. eigenvalues -- 2.89259 2.95036 3.97105 4.04965 4.22738 Alpha virt. eigenvalues -- 4.27085 4.35139 4.41916 4.61871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.196803 0.265515 -0.037095 -0.038631 0.266016 -0.039092 2 C 0.265515 4.845033 0.350426 -0.014857 -0.050225 0.369512 3 C -0.037095 0.350426 4.993448 -0.059605 -0.015405 -0.024275 4 C -0.038631 -0.014857 -0.059605 4.990339 0.360325 0.000008 5 C 0.266016 -0.050225 -0.015405 0.360325 4.821572 0.005219 6 H -0.039092 0.369512 -0.024275 0.000008 0.005219 0.592876 7 H -0.000472 -0.047934 0.375243 0.001261 0.002343 -0.003518 8 H -0.038063 0.004901 -0.000055 -0.027223 0.375093 -0.000268 9 H 0.002787 0.000153 0.005344 0.361979 -0.019099 0.000022 10 N -0.005864 -0.047506 0.321974 0.330577 -0.041600 0.004155 11 C -0.000031 -0.000332 -0.050826 -0.056347 0.004897 -0.000049 12 H 0.000012 0.002545 -0.002782 -0.008471 -0.000014 -0.000161 13 H 0.000006 -0.000254 0.005440 -0.001042 0.000170 0.000006 14 H -0.000002 -0.000194 -0.005081 0.005758 -0.000236 0.000009 15 H -0.045862 0.359052 -0.051058 0.004203 -0.002076 -0.050291 16 H 0.002989 -0.020445 0.353208 0.004912 0.000312 -0.001258 17 H 0.000065 0.003475 -0.001829 0.341834 -0.037518 -0.000184 18 H -0.045556 -0.000206 0.001830 -0.049158 0.358312 0.000187 7 8 9 10 11 12 1 O -0.000472 -0.038063 0.002787 -0.005864 -0.000031 0.000012 2 C -0.047934 0.004901 0.000153 -0.047506 -0.000332 0.002545 3 C 0.375243 -0.000055 0.005344 0.321974 -0.050826 -0.002782 4 C 0.001261 -0.027223 0.361979 0.330577 -0.056347 -0.008471 5 C 0.002343 0.375093 -0.019099 -0.041600 0.004897 -0.000014 6 H -0.003518 -0.000268 0.000022 0.004155 -0.000049 -0.000161 7 H 0.604595 0.000032 0.000094 -0.054069 0.005200 -0.000582 8 H 0.000032 0.586046 -0.001067 0.003606 -0.000193 0.000011 9 H 0.000094 -0.001067 0.613207 -0.047526 -0.001886 -0.001852 10 N -0.054069 0.003606 -0.047526 6.816075 0.332493 -0.052102 11 C 0.005200 -0.000193 -0.001886 0.332493 4.975661 0.347123 12 H -0.000582 0.000011 -0.001852 -0.052102 0.347123 0.668314 13 H -0.000153 0.000000 0.005395 -0.041082 0.379417 -0.046528 14 H 0.000697 0.000003 0.000030 -0.037085 0.377537 -0.043296 15 H 0.006447 0.000436 -0.000161 -0.004609 0.001226 0.000937 16 H -0.039186 0.000017 -0.000224 -0.036576 -0.010210 0.003524 17 H -0.000794 -0.004592 -0.053882 -0.058989 -0.007700 0.016246 18 H -0.003321 -0.048484 -0.002790 -0.001017 0.000077 0.000032 13 14 15 16 17 18 1 O 0.000006 -0.000002 -0.045862 0.002989 0.000065 -0.045556 2 C -0.000254 -0.000194 0.359052 -0.020445 0.003475 -0.000206 3 C 0.005440 -0.005081 -0.051058 0.353208 -0.001829 0.001830 4 C -0.001042 0.005758 0.004203 0.004912 0.341834 -0.049158 5 C 0.000170 -0.000236 -0.002076 0.000312 -0.037518 0.358312 6 H 0.000006 0.000009 -0.050291 -0.001258 -0.000184 0.000187 7 H -0.000153 0.000697 0.006447 -0.039186 -0.000794 -0.003321 8 H 0.000000 0.000003 0.000436 0.000017 -0.004592 -0.048484 9 H 0.005395 0.000030 -0.000161 -0.000224 -0.053882 -0.002790 10 N -0.041082 -0.037085 -0.004609 -0.036576 -0.058989 -0.001017 11 C 0.379417 0.377537 0.001226 -0.010210 -0.007700 0.000077 12 H -0.046528 -0.043296 0.000937 0.003524 0.016246 0.000032 13 H 0.583694 -0.026014 -0.000064 0.000116 -0.002987 -0.000041 14 H -0.026014 0.581142 0.000022 0.003025 -0.000275 -0.000001 15 H -0.000064 0.000022 0.662912 -0.000962 -0.003085 -0.000981 16 H 0.000116 0.003025 -0.000962 0.606853 0.000157 -0.000125 17 H -0.002987 -0.000275 -0.003085 0.000157 0.680979 0.007621 18 H -0.000041 -0.000001 -0.000981 -0.000125 0.007621 0.646343 Mulliken atomic charges: 1 1 O -0.483525 2 C -0.018659 3 C -0.158901 4 C -0.145863 5 C -0.028086 6 H 0.147099 7 H 0.154116 8 H 0.149800 9 H 0.139476 10 N -0.380856 11 C -0.296055 12 H 0.117046 13 H 0.143925 14 H 0.143961 15 H 0.123915 16 H 0.133874 17 H 0.121457 18 H 0.137275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.483525 2 C 0.252355 3 C 0.129090 4 C 0.115070 5 C 0.258988 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.380856 11 C 0.108877 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.668103 2 C 0.466925 3 C 0.295048 4 C 0.319244 5 C 0.499424 6 H -0.051631 7 H -0.065554 8 H -0.048157 9 H -0.057411 10 N -0.607839 11 C 0.389895 12 H -0.103789 13 H -0.036184 14 H -0.036428 15 H -0.085962 16 H -0.034334 17 H -0.098329 18 H -0.076813 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.668103 2 C 0.329332 3 C 0.195160 4 C 0.163503 5 C 0.374454 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.607839 11 C 0.213493 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0208 Y= -0.1483 Z= 0.3427 Tot= 1.0870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7025 YY= -39.7772 ZZ= -45.1705 XY= -1.1086 XZ= 1.7179 YZ= 0.2717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4858 YY= 4.4395 ZZ= -0.9538 XY= -1.1086 XZ= 1.7179 YZ= 0.2717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8675 YYY= -0.3841 ZZZ= 0.2654 XYY= -5.1995 XXY= 1.2966 XXZ= -1.0011 XZZ= -4.4610 YZZ= -1.0957 YYZ= -0.3510 XYZ= 1.1071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.9346 YYYY= -299.4474 ZZZZ= -116.5718 XXXY= -3.7189 XXXZ= -0.9622 YYYX= 2.2691 YYYZ= -0.6051 ZZZX= 0.5478 ZZZY= 0.1537 XXYY= -134.0712 XXZZ= -117.7392 YYZZ= -72.5017 XXYZ= 1.3582 YYXZ= -2.6151 ZZXY= -0.8327 N-N= 3.389786803164D+02 E-N=-1.438641184770D+03 KE= 3.240395290523D+02 Exact polarizability: 64.159 -0.997 65.540 2.028 0.154 54.103 Approx polarizability: 82.132 -0.994 86.925 1.913 -0.143 79.481 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001133099 -0.000143249 -0.000027044 2 6 -0.000818849 0.000287183 -0.000104965 3 6 -0.000383124 -0.000360885 -0.000181275 4 6 -0.000245457 0.000244914 0.000298038 5 6 -0.000626927 -0.000084645 0.000032782 6 1 0.000098584 0.000151043 0.000029229 7 1 0.000057763 0.000099841 0.000098004 8 1 0.000087626 -0.000146896 -0.000104317 9 1 0.000021083 0.000076462 -0.000079709 10 7 0.001264384 0.000120570 0.000022696 11 6 -0.001063692 0.000007602 -0.000332980 12 1 0.000128980 -0.000051327 0.000207615 13 1 0.000056682 0.000268625 0.000053411 14 1 0.000102729 -0.000267858 -0.000084820 15 1 0.000064468 -0.000028491 0.000100647 16 1 0.000095010 -0.000127362 0.000036119 17 1 0.000052594 -0.000071134 -0.000039383 18 1 -0.000024956 0.000025605 0.000075951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264384 RMS 0.000340009 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.092623060 A.U. after 9 cycles Convg = 0.7101D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14062 -14.31986 -10.22994 -10.22923 -10.20791 Alpha occ. eigenvalues -- -10.20768 -10.19711 -1.02579 -0.91183 -0.76692 Alpha occ. eigenvalues -- -0.72103 -0.65785 -0.63380 -0.53982 -0.50586 Alpha occ. eigenvalues -- -0.49578 -0.47623 -0.42552 -0.42157 -0.41219 Alpha occ. eigenvalues -- -0.40450 -0.38462 -0.37469 -0.36160 -0.34871 Alpha occ. eigenvalues -- -0.29868 -0.24590 -0.20225 Alpha virt. eigenvalues -- 0.08090 0.11675 0.12231 0.13292 0.14088 Alpha virt. eigenvalues -- 0.14308 0.15844 0.16585 0.17229 0.18088 Alpha virt. eigenvalues -- 0.19187 0.19936 0.20451 0.21390 0.25147 Alpha virt. eigenvalues -- 0.26330 0.30007 0.31056 0.49830 0.52048 Alpha virt. eigenvalues -- 0.53697 0.56039 0.56707 0.57652 0.58717 Alpha virt. eigenvalues -- 0.59374 0.63050 0.64204 0.66298 0.73286 Alpha virt. eigenvalues -- 0.74295 0.80586 0.81120 0.82659 0.82888 Alpha virt. eigenvalues -- 0.84648 0.85771 0.86187 0.90189 0.91435 Alpha virt. eigenvalues -- 0.92167 0.92923 0.94833 0.94879 0.97936 Alpha virt. eigenvalues -- 0.98798 1.01625 1.05746 1.13463 1.17330 Alpha virt. eigenvalues -- 1.21536 1.34855 1.36886 1.38359 1.40154 Alpha virt. eigenvalues -- 1.42839 1.51297 1.57752 1.60799 1.64286 Alpha virt. eigenvalues -- 1.71911 1.79551 1.83277 1.85635 1.88615 Alpha virt. eigenvalues -- 1.90986 1.93700 1.99200 2.01051 2.02691 Alpha virt. eigenvalues -- 2.05154 2.06293 2.09571 2.16072 2.20968 Alpha virt. eigenvalues -- 2.22618 2.26810 2.30438 2.32613 2.34708 Alpha virt. eigenvalues -- 2.40556 2.43884 2.48467 2.52108 2.54680 Alpha virt. eigenvalues -- 2.58227 2.60358 2.71398 2.79160 2.83796 Alpha virt. eigenvalues -- 2.89184 2.94515 3.96667 4.05183 4.22719 Alpha virt. eigenvalues -- 4.27771 4.35195 4.41842 4.61780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.213312 0.263034 -0.037486 -0.039041 0.264968 -0.040118 2 C 0.263034 4.854143 0.351003 -0.014238 -0.051009 0.365858 3 C -0.037486 0.351003 4.983997 -0.060471 -0.015185 -0.024121 4 C -0.039041 -0.014238 -0.060471 4.981232 0.361976 0.000026 5 C 0.264968 -0.051009 -0.015185 0.361976 4.828497 0.005226 6 H -0.040118 0.365858 -0.024121 0.000026 0.005226 0.608896 7 H -0.000622 -0.050186 0.374764 0.001418 0.002453 -0.003337 8 H -0.038975 0.004918 -0.000067 -0.027079 0.372009 -0.000283 9 H 0.002784 0.000128 0.005435 0.364218 -0.019689 0.000023 10 N -0.005761 -0.047294 0.325289 0.333276 -0.041743 0.004217 11 C -0.000024 -0.000274 -0.050601 -0.055877 0.004917 -0.000059 12 H 0.000018 0.002420 -0.002971 -0.008960 -0.000003 -0.000161 13 H 0.000005 -0.000243 0.005345 -0.001012 0.000185 0.000006 14 H -0.000002 -0.000177 -0.005186 0.005638 -0.000238 0.000009 15 H -0.045808 0.360625 -0.049374 0.004160 -0.001877 -0.051009 16 H 0.002955 -0.020374 0.356130 0.004906 0.000291 -0.001301 17 H -0.000023 0.003453 -0.002130 0.340142 -0.038459 -0.000204 18 H -0.046013 -0.000047 0.001914 -0.047848 0.356658 0.000175 7 8 9 10 11 12 1 O -0.000622 -0.038975 0.002784 -0.005761 -0.000024 0.000018 2 C -0.050186 0.004918 0.000128 -0.047294 -0.000274 0.002420 3 C 0.374764 -0.000067 0.005435 0.325289 -0.050601 -0.002971 4 C 0.001418 -0.027079 0.364218 0.333276 -0.055877 -0.008960 5 C 0.002453 0.372009 -0.019689 -0.041743 0.004917 -0.000003 6 H -0.003337 -0.000283 0.000023 0.004217 -0.000059 -0.000161 7 H 0.612954 0.000032 0.000106 -0.054650 0.005106 -0.000573 8 H 0.000032 0.603631 -0.001068 0.003646 -0.000192 0.000011 9 H 0.000106 -0.001068 0.605167 -0.047094 -0.001576 -0.001791 10 N -0.054650 0.003646 -0.047094 6.810319 0.327943 -0.052155 11 C 0.005106 -0.000192 -0.001576 0.327943 4.977367 0.349965 12 H -0.000573 0.000011 -0.001791 -0.052155 0.349965 0.660155 13 H -0.000151 0.000000 0.005087 -0.040263 0.381742 -0.044651 14 H 0.000681 0.000003 0.000033 -0.036291 0.380110 -0.041628 15 H 0.006429 0.000437 -0.000158 -0.004579 0.001320 0.000958 16 H -0.038738 0.000016 -0.000217 -0.035432 -0.009262 0.003356 17 H -0.000827 -0.004537 -0.053628 -0.058429 -0.007112 0.016116 18 H -0.003452 -0.050277 -0.002984 -0.000679 0.000070 0.000033 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.045808 0.002955 -0.000023 -0.046013 2 C -0.000243 -0.000177 0.360625 -0.020374 0.003453 -0.000047 3 C 0.005345 -0.005186 -0.049374 0.356130 -0.002130 0.001914 4 C -0.001012 0.005638 0.004160 0.004906 0.340142 -0.047848 5 C 0.000185 -0.000238 -0.001877 0.000291 -0.038459 0.356658 6 H 0.000006 0.000009 -0.051009 -0.001301 -0.000204 0.000175 7 H -0.000151 0.000681 0.006429 -0.038738 -0.000827 -0.003452 8 H 0.000000 0.000003 0.000437 0.000016 -0.004537 -0.050277 9 H 0.005087 0.000033 -0.000158 -0.000217 -0.053628 -0.002984 10 N -0.040263 -0.036291 -0.004579 -0.035432 -0.058429 -0.000679 11 C 0.381742 0.380110 0.001320 -0.009262 -0.007112 0.000070 12 H -0.044651 -0.041628 0.000958 0.003356 0.016116 0.000033 13 H 0.565418 -0.024288 -0.000068 0.000092 -0.002899 -0.000040 14 H -0.024288 0.561613 0.000017 0.002956 -0.000285 -0.000002 15 H -0.000068 0.000017 0.656205 -0.001071 -0.002926 -0.000963 16 H 0.000092 0.002956 -0.001071 0.592086 0.000171 -0.000117 17 H -0.002899 -0.000285 -0.002926 0.000171 0.683007 0.007722 18 H -0.000040 -0.000002 -0.000963 -0.000117 0.007722 0.651772 Mulliken atomic charges: 1 1 O -0.493202 2 C -0.021741 3 C -0.156284 4 C -0.142466 5 C -0.028975 6 H 0.136157 7 H 0.148595 8 H 0.137773 9 H 0.145224 10 N -0.380320 11 C -0.303561 12 H 0.119862 13 H 0.155737 14 H 0.157038 15 H 0.127682 16 H 0.143555 17 H 0.120847 18 H 0.134078 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.493202 2 C 0.242098 3 C 0.135866 4 C 0.123605 5 C 0.242876 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.380320 11 C 0.129076 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.681062 2 C 0.469953 3 C 0.293594 4 C 0.317679 5 C 0.504642 6 H -0.062883 7 H -0.070107 8 H -0.060252 9 H -0.051707 10 N -0.603303 11 C 0.378704 12 H -0.098001 13 H -0.024636 14 H -0.023820 15 H -0.083476 16 H -0.025735 17 H -0.098801 18 H -0.080789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.681062 2 C 0.323594 3 C 0.197752 4 C 0.167171 5 C 0.363601 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.603303 11 C 0.232247 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.6205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6362 Y= -0.1576 Z= 0.3618 Tot= 1.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3753 YY= -39.8310 ZZ= -45.1777 XY= -1.0975 XZ= 1.7407 YZ= 0.2780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2473 YY= 4.2970 ZZ= -1.0497 XY= -1.0975 XZ= 1.7407 YZ= 0.2780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3405 YYY= -0.3317 ZZZ= 0.4582 XYY= -3.8324 XXY= 1.1714 XXZ= -0.9565 XZZ= -3.9713 YZZ= -1.1331 YYZ= -0.3976 XYZ= 1.1364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.5738 YYYY= -299.9831 ZZZZ= -116.6385 XXXY= -3.4333 XXXZ= -0.4905 YYYX= 2.2817 YYYZ= -0.5951 ZZZX= 0.6041 ZZZY= 0.0822 XXYY= -134.2575 XXZZ= -117.4073 YYZZ= -72.6040 XXYZ= 1.6614 YYXZ= -2.5877 ZZXY= -0.8723 N-N= 3.389786803164D+02 E-N=-1.438685700651D+03 KE= 3.240409600616D+02 Exact polarizability: 63.968 -0.929 65.530 1.946 0.233 54.068 Approx polarizability: 81.834 -0.858 86.883 1.723 -0.006 79.394 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001137241 0.000177315 0.000018742 2 6 0.000812343 -0.000309116 0.000142333 3 6 0.000403328 0.000387120 0.000169113 4 6 0.000268517 -0.000262396 -0.000336343 5 6 0.000590019 0.000048619 -0.000011572 6 1 -0.000123279 -0.000146837 -0.000019715 7 1 -0.000087087 -0.000105999 -0.000114625 8 1 -0.000107925 0.000167268 0.000114498 9 1 -0.000004071 -0.000068216 0.000077996 10 7 -0.001268943 -0.000133823 0.000003562 11 6 0.001034847 -0.000007425 0.000307288 12 1 -0.000113473 0.000048287 -0.000201759 13 1 -0.000028969 -0.000256454 -0.000064831 14 1 -0.000076060 0.000250109 0.000070649 15 1 -0.000051558 0.000033326 -0.000088570 16 1 -0.000084792 0.000121048 -0.000046155 17 1 -0.000047236 0.000079703 0.000064890 18 1 0.000021580 -0.000022531 -0.000085499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268943 RMS 0.000339648 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.091751678 A.U. after 9 cycles Convg = 0.4953D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13737 -14.32249 -10.22981 -10.22460 -10.21098 Alpha occ. eigenvalues -- -10.20618 -10.20327 -1.02282 -0.91413 -0.76602 Alpha occ. eigenvalues -- -0.72327 -0.65717 -0.63582 -0.53965 -0.50536 Alpha occ. eigenvalues -- -0.49610 -0.47644 -0.42811 -0.42171 -0.41341 Alpha occ. eigenvalues -- -0.40400 -0.38507 -0.37439 -0.36375 -0.35115 Alpha occ. eigenvalues -- -0.29664 -0.24290 -0.20480 Alpha virt. eigenvalues -- 0.07947 0.11625 0.12236 0.13174 0.13774 Alpha virt. eigenvalues -- 0.14471 0.16106 0.16539 0.16811 0.17767 Alpha virt. eigenvalues -- 0.19201 0.19580 0.20475 0.21365 0.25188 Alpha virt. eigenvalues -- 0.26137 0.30070 0.30972 0.49780 0.51865 Alpha virt. eigenvalues -- 0.53707 0.55946 0.56781 0.57739 0.58659 Alpha virt. eigenvalues -- 0.59271 0.63056 0.64161 0.66269 0.73001 Alpha virt. eigenvalues -- 0.74121 0.80449 0.80995 0.82711 0.82915 Alpha virt. eigenvalues -- 0.84712 0.85575 0.86111 0.90136 0.91168 Alpha virt. eigenvalues -- 0.92137 0.92750 0.94965 0.95025 0.97464 Alpha virt. eigenvalues -- 0.98763 1.01368 1.05719 1.13590 1.17525 Alpha virt. eigenvalues -- 1.21424 1.34773 1.36823 1.38360 1.40238 Alpha virt. eigenvalues -- 1.42921 1.51447 1.57804 1.60788 1.64383 Alpha virt. eigenvalues -- 1.71924 1.79518 1.83352 1.85509 1.88658 Alpha virt. eigenvalues -- 1.90892 1.93629 1.98986 2.01018 2.02669 Alpha virt. eigenvalues -- 2.04983 2.06282 2.09669 2.15725 2.20965 Alpha virt. eigenvalues -- 2.22274 2.26884 2.30457 2.32595 2.34733 Alpha virt. eigenvalues -- 2.40767 2.43899 2.48437 2.52190 2.54671 Alpha virt. eigenvalues -- 2.58079 2.60256 2.71553 2.79055 2.83619 Alpha virt. eigenvalues -- 2.89220 2.94778 3.96899 4.05083 4.22762 Alpha virt. eigenvalues -- 4.27337 4.35190 4.41885 4.61833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.204249 0.261861 -0.037102 -0.038960 0.268076 -0.038962 2 C 0.261861 4.851054 0.351683 -0.014632 -0.050627 0.370252 3 C -0.037102 0.351683 4.988682 -0.059876 -0.015357 -0.024000 4 C -0.038960 -0.014632 -0.059876 4.986628 0.360830 0.000013 5 C 0.268076 -0.050627 -0.015357 0.360830 4.821867 0.005198 6 H -0.038962 0.370252 -0.024000 0.000013 0.005198 0.587204 7 H -0.000548 -0.048706 0.375379 0.001378 0.002385 -0.003407 8 H -0.039018 0.004936 -0.000049 -0.027516 0.371540 -0.000275 9 H 0.002837 0.000146 0.005396 0.360232 -0.019624 0.000023 10 N -0.005804 -0.047369 0.321236 0.333850 -0.041831 0.004115 11 C -0.000027 -0.000277 -0.050402 -0.056336 0.004892 -0.000054 12 H 0.000014 0.002470 -0.002644 -0.008986 -0.000011 -0.000156 13 H 0.000005 -0.000252 0.005404 -0.001127 0.000185 0.000006 14 H -0.000002 -0.000187 -0.004964 0.005682 -0.000233 0.000008 15 H -0.045787 0.360336 -0.050199 0.004141 -0.002044 -0.049170 16 H 0.002921 -0.020388 0.357547 0.004872 0.000297 -0.001292 17 H 0.000027 0.003539 -0.001875 0.339509 -0.037759 -0.000193 18 H -0.045845 -0.000085 0.001904 -0.048635 0.356811 0.000181 7 8 9 10 11 12 1 O -0.000548 -0.039018 0.002837 -0.005804 -0.000027 0.000014 2 C -0.048706 0.004936 0.000146 -0.047369 -0.000277 0.002470 3 C 0.375379 -0.000049 0.005396 0.321236 -0.050402 -0.002644 4 C 0.001378 -0.027516 0.360232 0.333850 -0.056336 -0.008986 5 C 0.002385 0.371540 -0.019624 -0.041831 0.004892 -0.000011 6 H -0.003407 -0.000275 0.000023 0.004115 -0.000054 -0.000156 7 H 0.604726 0.000034 0.000099 -0.054231 0.005088 -0.000565 8 H 0.000034 0.606945 -0.001021 0.003683 -0.000196 0.000011 9 H 0.000099 -0.001021 0.623832 -0.048129 -0.001724 -0.001859 10 N -0.054231 0.003683 -0.048129 6.815455 0.329970 -0.051845 11 C 0.005088 -0.000196 -0.001724 0.329970 4.975684 0.349766 12 H -0.000565 0.000011 -0.001859 -0.051845 0.349766 0.659895 13 H -0.000157 0.000000 0.005413 -0.041256 0.378562 -0.046201 14 H 0.000680 0.000003 0.000032 -0.036422 0.380397 -0.041469 15 H 0.006387 0.000441 -0.000160 -0.004538 0.001282 0.000916 16 H -0.037786 0.000016 -0.000221 -0.035964 -0.009371 0.003316 17 H -0.000808 -0.004661 -0.055456 -0.058515 -0.007366 0.016325 18 H -0.003387 -0.050796 -0.002940 -0.000822 0.000073 0.000032 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.045787 0.002921 0.000027 -0.045845 2 C -0.000252 -0.000187 0.360336 -0.020388 0.003539 -0.000085 3 C 0.005404 -0.004964 -0.050199 0.357547 -0.001875 0.001904 4 C -0.001127 0.005682 0.004141 0.004872 0.339509 -0.048635 5 C 0.000185 -0.000233 -0.002044 0.000297 -0.037759 0.356811 6 H 0.000006 0.000008 -0.049170 -0.001292 -0.000193 0.000181 7 H -0.000157 0.000680 0.006387 -0.037786 -0.000808 -0.003387 8 H 0.000000 0.000003 0.000441 0.000016 -0.004661 -0.050796 9 H 0.005413 0.000032 -0.000160 -0.000221 -0.055456 -0.002940 10 N -0.041256 -0.036422 -0.004538 -0.035964 -0.058515 -0.000822 11 C 0.378562 0.380397 0.001282 -0.009371 -0.007366 0.000073 12 H -0.046201 -0.041469 0.000916 0.003316 0.016325 0.000032 13 H 0.585407 -0.025331 -0.000067 0.000117 -0.003013 -0.000041 14 H -0.025331 0.563047 0.000022 0.002857 -0.000288 -0.000002 15 H -0.000067 0.000022 0.656237 -0.001031 -0.003019 -0.000975 16 H 0.000117 0.002857 -0.001031 0.587411 0.000161 -0.000121 17 H -0.003013 -0.000288 -0.003019 0.000161 0.686247 0.007750 18 H -0.000041 -0.000002 -0.000975 -0.000121 0.007750 0.653023 Mulliken atomic charges: 1 1 O -0.487935 2 C -0.023753 3 C -0.160763 4 C -0.141066 5 C -0.024594 6 H 0.150507 7 H 0.153439 8 H 0.135924 9 H 0.133123 10 N -0.381584 11 C -0.299961 12 H 0.120991 13 H 0.142345 14 H 0.156170 15 H 0.127227 16 H 0.146659 17 H 0.119395 18 H 0.133875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.487935 2 C 0.253981 3 C 0.139335 4 C 0.111452 5 C 0.245205 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.381584 11 C 0.119545 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.674001 2 C 0.465744 3 C 0.291766 4 C 0.322220 5 C 0.504669 6 H -0.048519 7 H -0.065041 8 H -0.061692 9 H -0.063212 10 N -0.606620 11 C 0.383956 12 H -0.098836 13 H -0.036702 14 H -0.025351 15 H -0.082631 16 H -0.023388 17 H -0.101067 18 H -0.081294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.674001 2 C 0.334594 3 C 0.203337 4 C 0.157941 5 C 0.361683 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.606620 11 C 0.223066 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.7241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3334 Y= -0.4679 Z= 0.3514 Tot= 1.4561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5450 YY= -39.8238 ZZ= -45.1544 XY= -1.1207 XZ= 1.7094 YZ= 0.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3706 YY= 4.3506 ZZ= -0.9800 XY= -1.1207 XZ= 1.7094 YZ= 0.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1702 YYY= -2.0671 ZZZ= 0.3726 XYY= -4.5633 XXY= 0.2911 XXZ= -0.9931 XZZ= -4.1734 YZZ= -1.3694 YYZ= -0.3846 XYZ= 1.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.8851 YYYY= -299.8758 ZZZZ= -116.4909 XXXY= -4.1059 XXXZ= -0.8907 YYYX= 2.6132 YYYZ= -0.5616 ZZZX= 0.5634 ZZZY= 0.1275 XXYY= -134.2871 XXZZ= -117.4975 YYZZ= -72.5218 XXYZ= 1.4433 YYXZ= -2.7084 ZZXY= -0.8465 N-N= 3.389786803164D+02 E-N=-1.438663649288D+03 KE= 3.240400869128D+02 Exact polarizability: 64.024 -0.958 65.562 1.947 0.184 54.078 Approx polarizability: 81.907 -0.881 86.932 1.734 -0.067 79.448 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000124669 0.001881471 -0.000342028 2 6 0.000618004 -0.001207986 0.000202104 3 6 -0.000379553 -0.000718915 -0.000206180 4 6 0.000357490 -0.000855411 -0.000242058 5 6 -0.000399496 -0.001390010 0.000378138 6 1 0.000168658 0.000292629 0.000038986 7 1 0.000129302 0.000001049 0.000097925 8 1 -0.000165040 0.000257895 0.000106727 9 1 0.000182724 0.000355362 -0.000071733 10 7 -0.000103802 0.001064942 0.000133891 11 6 0.000014161 -0.000295607 0.000084814 12 1 0.000019384 -0.000018034 -0.000137561 13 1 0.000142885 0.000221016 -0.000039493 14 1 -0.000119146 0.000059574 0.000129663 15 1 -0.000145059 0.000053420 -0.000079753 16 1 -0.000212944 0.000155817 -0.000064731 17 1 -0.000069831 0.000065104 0.000158496 18 1 0.000086932 0.000077682 -0.000147208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881471 RMS 0.000459039 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.091524066 A.U. after 9 cycles Convg = 0.4988D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 7.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13771 -14.32213 -10.23002 -10.22478 -10.21120 Alpha occ. eigenvalues -- -10.20564 -10.20321 -1.02314 -0.91387 -0.76602 Alpha occ. eigenvalues -- -0.72333 -0.65738 -0.63571 -0.53959 -0.50527 Alpha occ. eigenvalues -- -0.49608 -0.47655 -0.42797 -0.42079 -0.41368 Alpha occ. eigenvalues -- -0.40611 -0.38483 -0.37383 -0.36374 -0.35072 Alpha occ. eigenvalues -- -0.29679 -0.24319 -0.20435 Alpha virt. eigenvalues -- 0.07914 0.11639 0.12286 0.13050 0.13793 Alpha virt. eigenvalues -- 0.14321 0.15832 0.16564 0.17025 0.18092 Alpha virt. eigenvalues -- 0.19155 0.19637 0.20521 0.21225 0.25161 Alpha virt. eigenvalues -- 0.26166 0.30014 0.31009 0.49840 0.51865 Alpha virt. eigenvalues -- 0.53482 0.56124 0.56668 0.57601 0.58802 Alpha virt. eigenvalues -- 0.59221 0.63023 0.64356 0.66126 0.73034 Alpha virt. eigenvalues -- 0.74316 0.80299 0.81109 0.82548 0.82928 Alpha virt. eigenvalues -- 0.84503 0.85520 0.86331 0.90169 0.91293 Alpha virt. eigenvalues -- 0.92079 0.93154 0.94536 0.94771 0.97457 Alpha virt. eigenvalues -- 0.99016 1.01482 1.05694 1.13565 1.17421 Alpha virt. eigenvalues -- 1.21586 1.34810 1.36951 1.38312 1.40149 Alpha virt. eigenvalues -- 1.42848 1.51357 1.57868 1.60814 1.64401 Alpha virt. eigenvalues -- 1.71917 1.79414 1.83309 1.85664 1.88588 Alpha virt. eigenvalues -- 1.90849 1.93671 1.99168 2.00991 2.02704 Alpha virt. eigenvalues -- 2.04936 2.06213 2.09652 2.15765 2.21001 Alpha virt. eigenvalues -- 2.22287 2.26791 2.30578 2.32545 2.34690 Alpha virt. eigenvalues -- 2.40614 2.44035 2.48477 2.52104 2.54630 Alpha virt. eigenvalues -- 2.58098 2.60250 2.71546 2.79015 2.83726 Alpha virt. eigenvalues -- 2.89217 2.94770 3.96884 4.05051 4.22707 Alpha virt. eigenvalues -- 4.27521 4.35136 4.41862 4.61821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.205828 0.266687 -0.037475 -0.038709 0.262880 -0.040241 2 C 0.266687 4.848080 0.349870 -0.014460 -0.050628 0.364979 3 C -0.037475 0.349870 4.988798 -0.060194 -0.015229 -0.024401 4 C -0.038709 -0.014460 -0.060194 4.984908 0.361708 0.000020 5 C 0.262880 -0.050628 -0.015229 0.361708 4.828046 0.005247 6 H -0.040241 0.364979 -0.024401 0.000020 0.005247 0.614786 7 H -0.000545 -0.049412 0.374647 0.001298 0.002415 -0.003449 8 H -0.038014 0.004883 -0.000072 -0.026799 0.375495 -0.000276 9 H 0.002735 0.000133 0.005382 0.365737 -0.019169 0.000023 10 N -0.005824 -0.047424 0.325942 0.329991 -0.041508 0.004258 11 C -0.000028 -0.000331 -0.050998 -0.055888 0.004921 -0.000054 12 H 0.000016 0.002496 -0.003123 -0.008445 -0.000006 -0.000166 13 H 0.000005 -0.000246 0.005381 -0.000936 0.000170 0.000006 14 H -0.000002 -0.000183 -0.005313 0.005712 -0.000241 0.000009 15 H -0.045885 0.359364 -0.050236 0.004231 -0.001908 -0.052155 16 H 0.003024 -0.020430 0.351658 0.004947 0.000305 -0.001266 17 H 0.000013 0.003401 -0.002078 0.342489 -0.038224 -0.000194 18 H -0.045721 -0.000168 0.001847 -0.048379 0.358174 0.000182 7 8 9 10 11 12 1 O -0.000545 -0.038014 0.002735 -0.005824 -0.000028 0.000016 2 C -0.049412 0.004883 0.000133 -0.047424 -0.000331 0.002496 3 C 0.374647 -0.000072 0.005382 0.325942 -0.050998 -0.003123 4 C 0.001298 -0.026799 0.365737 0.329991 -0.055888 -0.008445 5 C 0.002415 0.375495 -0.019169 -0.041508 0.004921 -0.000006 6 H -0.003449 -0.000276 0.000023 0.004258 -0.000054 -0.000166 7 H 0.612819 0.000031 0.000101 -0.054488 0.005219 -0.000591 8 H 0.000031 0.582853 -0.001109 0.003570 -0.000189 0.000011 9 H 0.000101 -0.001109 0.594892 -0.046496 -0.001733 -0.001784 10 N -0.054488 0.003570 -0.046496 6.810847 0.330646 -0.052410 11 C 0.005219 -0.000189 -0.001733 0.330646 4.977004 0.347380 12 H -0.000591 0.000011 -0.001784 -0.052410 0.347380 0.668478 13 H -0.000148 0.000000 0.005069 -0.040091 0.382564 -0.044953 14 H 0.000698 0.000003 0.000031 -0.036950 0.377303 -0.043444 15 H 0.006487 0.000433 -0.000159 -0.004649 0.001263 0.000976 16 H -0.040161 0.000017 -0.000220 -0.036019 -0.010107 0.003567 17 H -0.000813 -0.004472 -0.052087 -0.058900 -0.007451 0.016034 18 H -0.003384 -0.047982 -0.002833 -0.000881 0.000074 0.000032 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.045885 0.003024 0.000013 -0.045721 2 C -0.000246 -0.000183 0.359364 -0.020430 0.003401 -0.000168 3 C 0.005381 -0.005313 -0.050236 0.351658 -0.002078 0.001847 4 C -0.000936 0.005712 0.004231 0.004947 0.342489 -0.048379 5 C 0.000170 -0.000241 -0.001908 0.000305 -0.038224 0.358174 6 H 0.000006 0.000009 -0.052155 -0.001266 -0.000194 0.000182 7 H -0.000148 0.000698 0.006487 -0.040161 -0.000813 -0.003384 8 H 0.000000 0.000003 0.000433 0.000017 -0.004472 -0.047982 9 H 0.005069 0.000031 -0.000159 -0.000220 -0.052087 -0.002833 10 N -0.040091 -0.036950 -0.004649 -0.036019 -0.058900 -0.000881 11 C 0.382564 0.377303 0.001263 -0.010107 -0.007451 0.000074 12 H -0.044953 -0.043444 0.000976 0.003567 0.016034 0.000032 13 H 0.563713 -0.024959 -0.000066 0.000090 -0.002874 -0.000039 14 H -0.024959 0.579610 0.000017 0.003124 -0.000271 -0.000001 15 H -0.000066 0.000017 0.662879 -0.001003 -0.002993 -0.000970 16 H 0.000090 0.003124 -0.001003 0.611715 0.000167 -0.000121 17 H -0.002874 -0.000271 -0.002993 0.000167 0.677756 0.007591 18 H -0.000039 -0.000001 -0.000970 -0.000121 0.007591 0.645101 Mulliken atomic charges: 1 1 O -0.488743 2 C -0.016613 3 C -0.154404 4 C -0.147230 5 C -0.032449 6 H 0.132692 7 H 0.149275 8 H 0.151619 9 H 0.151487 10 N -0.379614 11 C -0.299597 12 H 0.115933 13 H 0.157313 14 H 0.144859 15 H 0.124373 16 H 0.130713 17 H 0.122906 18 H 0.137479 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.488743 2 C 0.240452 3 C 0.125585 4 C 0.127164 5 C 0.256649 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.379614 11 C 0.118508 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.675106 2 C 0.471170 3 C 0.296938 4 C 0.314789 5 C 0.499430 6 H -0.066056 7 H -0.070638 8 H -0.046754 9 H -0.046014 10 N -0.604577 11 C 0.384654 12 H -0.102907 13 H -0.024112 14 H -0.034855 15 H -0.086819 16 H -0.036736 17 H -0.096077 18 H -0.076331 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.675106 2 C 0.318295 3 C 0.189563 4 C 0.172699 5 C 0.376345 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.604577 11 C 0.222780 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.7159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3241 Y= 0.1617 Z= 0.3533 Tot= 1.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5307 YY= -39.7881 ZZ= -45.1935 XY= -1.0860 XZ= 1.7496 YZ= 0.2727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3599 YY= 4.3827 ZZ= -1.0228 XY= -1.0860 XZ= 1.7496 YZ= 0.2727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0441 YYY= 1.3496 ZZZ= 0.3520 XYY= -4.4679 XXY= 2.1760 XXZ= -0.9637 XZZ= -4.2578 YZZ= -0.8598 YYZ= -0.3634 XYZ= 1.0896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.5945 YYYY= -299.5953 ZZZZ= -116.7176 XXXY= -3.0511 XXXZ= -0.5591 YYYX= 1.9329 YYYZ= -0.6379 ZZZX= 0.5903 ZZZY= 0.1081 XXYY= -134.0473 XXZZ= -117.6452 YYZZ= -72.5861 XXYZ= 1.5762 YYXZ= -2.4932 ZZXY= -0.8590 N-N= 3.389786803164D+02 E-N=-1.438663036159D+03 KE= 3.240403932236D+02 Exact polarizability: 64.092 -0.968 65.514 2.026 0.203 54.091 Approx polarizability: 82.039 -0.969 86.888 1.898 -0.082 79.422 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000133460 -0.001850538 0.000334989 2 6 -0.000613027 0.001193763 -0.000165634 3 6 0.000389927 0.000752087 0.000192638 4 6 -0.000347963 0.000816010 0.000205708 5 6 0.000375836 0.001355369 -0.000360588 6 1 -0.000188562 -0.000310665 -0.000029969 7 1 -0.000153451 -0.000011387 -0.000115811 8 1 0.000152052 -0.000222552 -0.000096103 9 1 -0.000165224 -0.000317307 0.000067652 10 7 0.000099031 -0.001074644 -0.000100369 11 6 -0.000042157 0.000289733 -0.000111510 12 1 -0.000006573 0.000013728 0.000137015 13 1 -0.000125160 -0.000199970 0.000028355 14 1 0.000131036 -0.000080002 -0.000140456 15 1 0.000152562 -0.000051859 0.000093535 16 1 0.000219451 -0.000179937 0.000055821 17 1 0.000078532 -0.000050393 -0.000132800 18 1 -0.000089771 -0.000071434 0.000137525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850538 RMS 0.000451912 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.091355520 A.U. after 9 cycles Convg = 0.4076D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13785 -14.32220 -10.22825 -10.22676 -10.20883 Alpha occ. eigenvalues -- -10.20771 -10.20403 -1.02327 -0.91397 -0.76597 Alpha occ. eigenvalues -- -0.72355 -0.65731 -0.63613 -0.53966 -0.50533 Alpha occ. eigenvalues -- -0.49625 -0.47659 -0.42863 -0.42093 -0.41417 Alpha occ. eigenvalues -- -0.40546 -0.38484 -0.37409 -0.36402 -0.35103 Alpha occ. eigenvalues -- -0.29694 -0.24334 -0.20439 Alpha virt. eigenvalues -- 0.07852 0.11779 0.12193 0.13152 0.13768 Alpha virt. eigenvalues -- 0.14341 0.15901 0.16589 0.16970 0.17734 Alpha virt. eigenvalues -- 0.19151 0.19534 0.20502 0.21295 0.25195 Alpha virt. eigenvalues -- 0.26104 0.30033 0.30967 0.49802 0.51860 Alpha virt. eigenvalues -- 0.53605 0.56028 0.56697 0.57616 0.58736 Alpha virt. eigenvalues -- 0.59212 0.63035 0.64276 0.66232 0.73036 Alpha virt. eigenvalues -- 0.74173 0.80327 0.81044 0.82694 0.82850 Alpha virt. eigenvalues -- 0.84631 0.85503 0.86272 0.90100 0.91152 Alpha virt. eigenvalues -- 0.92108 0.93011 0.94739 0.94876 0.97378 Alpha virt. eigenvalues -- 0.98869 1.01437 1.05714 1.13588 1.17441 Alpha virt. eigenvalues -- 1.21471 1.34773 1.36869 1.38328 1.40188 Alpha virt. eigenvalues -- 1.42885 1.51412 1.57836 1.60798 1.64385 Alpha virt. eigenvalues -- 1.71882 1.79465 1.83340 1.85590 1.88602 Alpha virt. eigenvalues -- 1.90856 1.93636 1.99068 2.01003 2.02683 Alpha virt. eigenvalues -- 2.04941 2.06229 2.09642 2.15715 2.20980 Alpha virt. eigenvalues -- 2.22221 2.26789 2.30532 2.32593 2.34679 Alpha virt. eigenvalues -- 2.40666 2.43972 2.48449 2.52135 2.54648 Alpha virt. eigenvalues -- 2.58086 2.60256 2.71533 2.79044 2.83680 Alpha virt. eigenvalues -- 2.89208 2.94747 3.96872 4.05077 4.22729 Alpha virt. eigenvalues -- 4.27369 4.35165 4.41867 4.61826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.206386 0.264799 -0.037456 -0.038791 0.264642 -0.039467 2 C 0.264799 4.851864 0.350733 -0.015450 -0.050621 0.368150 3 C -0.037456 0.350733 4.986304 -0.059740 -0.014606 -0.023619 4 C -0.038791 -0.015450 -0.059740 4.987892 0.361110 0.000041 5 C 0.264642 -0.050621 -0.014606 0.361110 4.824396 0.005180 6 H -0.039467 0.368150 -0.023619 0.000041 0.005180 0.599900 7 H -0.000555 -0.048721 0.377508 0.001366 0.002244 -0.003433 8 H -0.038798 0.004933 -0.000070 -0.027673 0.372695 -0.000277 9 H 0.002767 0.000158 0.005315 0.364019 -0.018978 0.000023 10 N -0.005788 -0.047066 0.323835 0.333033 -0.041790 0.004149 11 C -0.000025 -0.000399 -0.050599 -0.055951 0.004893 -0.000051 12 H 0.000016 0.002547 -0.002980 -0.009283 -0.000002 -0.000164 13 H 0.000005 -0.000251 0.005380 -0.000885 0.000173 0.000006 14 H -0.000002 -0.000194 -0.005035 0.005690 -0.000233 0.000009 15 H -0.046446 0.356438 -0.050492 0.004332 -0.002054 -0.051733 16 H 0.002987 -0.020909 0.354411 0.004967 0.000289 -0.001278 17 H 0.000015 0.003605 -0.002090 0.336381 -0.038262 -0.000197 18 H -0.045187 -0.000042 0.001735 -0.047945 0.360813 0.000179 7 8 9 10 11 12 1 O -0.000555 -0.038798 0.002767 -0.005788 -0.000025 0.000016 2 C -0.048721 0.004933 0.000158 -0.047066 -0.000399 0.002547 3 C 0.377508 -0.000070 0.005315 0.323835 -0.050599 -0.002980 4 C 0.001366 -0.027673 0.364019 0.333033 -0.055951 -0.009283 5 C 0.002244 0.372695 -0.018978 -0.041790 0.004893 -0.000002 6 H -0.003433 -0.000277 0.000023 0.004149 -0.000051 -0.000164 7 H 0.595577 0.000031 0.000102 -0.053541 0.005128 -0.000583 8 H 0.000031 0.598387 -0.001071 0.003653 -0.000195 0.000011 9 H 0.000102 -0.001071 0.605970 -0.046935 -0.001626 -0.001862 10 N -0.053541 0.003653 -0.046935 6.805398 0.331831 -0.052528 11 C 0.005128 -0.000195 -0.001626 0.331831 4.977193 0.344033 12 H -0.000583 0.000011 -0.001862 -0.052528 0.344033 0.679505 13 H -0.000148 0.000000 0.005225 -0.040611 0.381006 -0.046632 14 H 0.000672 0.000003 0.000033 -0.036323 0.380119 -0.043024 15 H 0.006423 0.000444 -0.000162 -0.004670 0.001294 0.000966 16 H -0.038119 0.000016 -0.000221 -0.036193 -0.009872 0.003513 17 H -0.000814 -0.004565 -0.054804 -0.059202 -0.008058 0.016834 18 H -0.003250 -0.048474 -0.002913 -0.000842 0.000073 0.000032 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.046446 0.002987 0.000015 -0.045187 2 C -0.000251 -0.000194 0.356438 -0.020909 0.003605 -0.000042 3 C 0.005380 -0.005035 -0.050492 0.354411 -0.002090 0.001735 4 C -0.000885 0.005690 0.004332 0.004967 0.336381 -0.047945 5 C 0.000173 -0.000233 -0.002054 0.000289 -0.038262 0.360813 6 H 0.000006 0.000009 -0.051733 -0.001278 -0.000197 0.000179 7 H -0.000148 0.000672 0.006423 -0.038119 -0.000814 -0.003250 8 H 0.000000 0.000003 0.000444 0.000016 -0.004565 -0.048474 9 H 0.005225 0.000033 -0.000162 -0.000221 -0.054804 -0.002913 10 N -0.040611 -0.036323 -0.004670 -0.036193 -0.059202 -0.000842 11 C 0.381006 0.380119 0.001294 -0.009872 -0.008058 0.000073 12 H -0.046632 -0.043024 0.000966 0.003513 0.016834 0.000032 13 H 0.574211 -0.024634 -0.000067 0.000109 -0.002998 -0.000040 14 H -0.024634 0.565595 0.000019 0.002942 -0.000287 -0.000002 15 H -0.000067 0.000019 0.673277 -0.000979 -0.003124 -0.000970 16 H 0.000109 0.002942 -0.000979 0.600323 0.000170 -0.000118 17 H -0.002998 -0.000287 -0.003124 0.000170 0.697398 0.007664 18 H -0.000040 -0.000002 -0.000970 -0.000118 0.007664 0.634675 Mulliken atomic charges: 1 1 O -0.489102 2 C -0.019573 3 C -0.158535 4 C -0.143114 5 C -0.029889 6 H 0.142581 7 H 0.160114 8 H 0.140950 9 H 0.144961 10 N -0.376410 11 C -0.298792 12 H 0.109602 13 H 0.150150 14 H 0.154650 15 H 0.117502 16 H 0.137960 17 H 0.112334 18 H 0.144612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.489102 2 C 0.240510 3 C 0.139539 4 C 0.114180 5 C 0.255673 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.376410 11 C 0.115610 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.675485 2 C 0.470628 3 C 0.291661 4 C 0.321172 5 C 0.499926 6 H -0.057048 7 H -0.060116 8 H -0.056027 9 H -0.052902 10 N -0.603652 11 C 0.386397 12 H -0.108747 13 H -0.030267 14 H -0.026881 15 H -0.091750 16 H -0.029919 17 H -0.105898 18 H -0.071091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.675485 2 C 0.321830 3 C 0.201626 4 C 0.162372 5 C 0.372808 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.603652 11 C 0.220502 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.7330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3191 Y= -0.1540 Z= 0.0924 Tot= 1.3313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5353 YY= -39.7892 ZZ= -45.2107 XY= -1.1215 XZ= 1.6906 YZ= 0.2921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3569 YY= 4.3892 ZZ= -1.0323 XY= -1.1215 XZ= 1.6906 YZ= 0.2921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1532 YYY= -0.3675 ZZZ= -0.5192 XYY= -4.4823 XXY= 1.2164 XXZ= -1.5415 XZZ= -4.3958 YZZ= -1.1101 YYZ= -0.7974 XYZ= 1.1704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.5290 YYYY= -299.5892 ZZZZ= -116.7669 XXXY= -3.7125 XXXZ= -1.2894 YYYX= 2.3277 YYYZ= -0.5848 ZZZX= 0.4893 ZZZY= 0.2657 XXYY= -134.1290 XXZZ= -117.7989 YYZZ= -72.5454 XXYZ= 1.5293 YYXZ= -2.5107 ZZXY= -0.9794 N-N= 3.389786803164D+02 E-N=-1.438654644903D+03 KE= 3.240398671378D+02 Exact polarizability: 64.097 -1.003 65.523 2.005 0.187 54.163 Approx polarizability: 82.035 -0.996 86.888 1.863 -0.079 79.630 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000013416 -0.000422524 0.000819214 2 6 -0.000270875 0.000236000 -0.000631068 3 6 -0.000149819 -0.000205976 -0.000536125 4 6 0.000242739 -0.000108449 -0.000744712 5 6 0.000160002 0.000261476 -0.000841396 6 1 0.000027468 0.000004719 -0.000082253 7 1 0.000125656 0.000033060 0.000284748 8 1 -0.000057247 0.000055334 -0.000026958 9 1 -0.000039548 -0.000060419 -0.000040061 10 7 0.000122469 0.000141954 0.001112207 11 6 -0.000251278 0.000138358 -0.000860336 12 1 -0.000086968 -0.000135141 0.000479728 13 1 0.000020440 -0.000012237 -0.000085647 14 1 -0.000053716 0.000102384 0.000004521 15 1 0.000155131 0.000026555 0.000388137 16 1 0.000015326 0.000004065 -0.000093634 17 1 0.000051144 -0.000058104 0.000476083 18 1 -0.000024342 -0.000001055 0.000377551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112207 RMS 0.000339065 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. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9786803164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 The nuclear repulsion energy is now 338.9786803164 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) = -327.091879345 A.U. after 9 cycles Convg = 0.4107D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13721 -14.32241 -10.22783 -10.22636 -10.20967 Alpha occ. eigenvalues -- -10.20778 -10.20243 -1.02268 -0.91402 -0.76594 Alpha occ. eigenvalues -- -0.72315 -0.65717 -0.63541 -0.53959 -0.50525 Alpha occ. eigenvalues -- -0.49584 -0.47640 -0.42742 -0.42148 -0.41284 Alpha occ. eigenvalues -- -0.40473 -0.38515 -0.37392 -0.36374 -0.35093 Alpha occ. eigenvalues -- -0.29654 -0.24277 -0.20477 Alpha virt. eigenvalues -- 0.08041 0.11520 0.12353 0.13108 0.13832 Alpha virt. eigenvalues -- 0.14448 0.16012 0.16507 0.16853 0.18130 Alpha virt. eigenvalues -- 0.19175 0.19633 0.20484 0.21312 0.25145 Alpha virt. eigenvalues -- 0.26190 0.30040 0.31007 0.49830 0.51873 Alpha virt. eigenvalues -- 0.53602 0.56033 0.56781 0.57706 0.58752 Alpha virt. eigenvalues -- 0.59227 0.63080 0.64228 0.66137 0.73012 Alpha virt. eigenvalues -- 0.74252 0.80470 0.81013 0.82766 0.82820 Alpha virt. eigenvalues -- 0.84630 0.85583 0.86125 0.90198 0.91342 Alpha virt. eigenvalues -- 0.92105 0.92917 0.94644 0.94995 0.97523 Alpha virt. eigenvalues -- 0.98905 1.01411 1.05697 1.13567 1.17506 Alpha virt. eigenvalues -- 1.21538 1.34812 1.36904 1.38346 1.40201 Alpha virt. eigenvalues -- 1.42883 1.51392 1.57836 1.60804 1.64400 Alpha virt. eigenvalues -- 1.71961 1.79470 1.83330 1.85581 1.88644 Alpha virt. eigenvalues -- 1.90883 1.93663 1.99089 2.01009 2.02686 Alpha virt. eigenvalues -- 2.04980 2.06263 2.09678 2.15774 2.20993 Alpha virt. eigenvalues -- 2.22333 2.26887 2.30508 2.32542 2.34744 Alpha virt. eigenvalues -- 2.40715 2.43960 2.48464 2.52158 2.54652 Alpha virt. eigenvalues -- 2.58091 2.60250 2.71566 2.79028 2.83663 Alpha virt. eigenvalues -- 2.89227 2.94800 3.96912 4.05060 4.22747 Alpha virt. eigenvalues -- 4.27485 4.35156 4.41886 4.61823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.203647 0.263788 -0.037117 -0.038875 0.266369 -0.039735 2 C 0.263788 4.847198 0.350788 -0.013666 -0.050605 0.367352 3 C -0.037117 0.350788 4.991052 -0.060306 -0.016004 -0.024798 4 C -0.038875 -0.013666 -0.060306 4.983529 0.361454 -0.000007 5 C 0.266369 -0.050605 -0.016004 0.361454 4.825452 0.005266 6 H -0.039735 0.367352 -0.024798 -0.000007 0.005266 0.601715 7 H -0.000536 -0.049377 0.372301 0.001310 0.002559 -0.003426 8 H -0.038238 0.004887 -0.000052 -0.026652 0.374525 -0.000274 9 H 0.002804 0.000122 0.005465 0.362224 -0.019828 0.000022 10 N -0.005841 -0.047718 0.323456 0.330852 -0.041543 0.004224 11 C -0.000030 -0.000212 -0.050808 -0.056229 0.004919 -0.000057 12 H 0.000014 0.002421 -0.002782 -0.008175 -0.000015 -0.000158 13 H 0.000005 -0.000247 0.005404 -0.001174 0.000181 0.000006 14 H -0.000002 -0.000176 -0.005239 0.005705 -0.000241 0.000009 15 H -0.045229 0.363042 -0.049927 0.004039 -0.001898 -0.049574 16 H 0.002957 -0.019926 0.355028 0.004850 0.000314 -0.001280 17 H 0.000025 0.003333 -0.001867 0.345356 -0.037711 -0.000189 18 H -0.046379 -0.000214 0.002019 -0.049063 0.353927 0.000183 7 8 9 10 11 12 1 O -0.000536 -0.038238 0.002804 -0.005841 -0.000030 0.000014 2 C -0.049377 0.004887 0.000122 -0.047718 -0.000212 0.002421 3 C 0.372301 -0.000052 0.005465 0.323456 -0.050808 -0.002782 4 C 0.001310 -0.026652 0.362224 0.330852 -0.056229 -0.008175 5 C 0.002559 0.374525 -0.019828 -0.041543 0.004919 -0.000015 6 H -0.003426 -0.000274 0.000022 0.004224 -0.000057 -0.000158 7 H 0.622234 0.000033 0.000098 -0.055179 0.005177 -0.000572 8 H 0.000033 0.591147 -0.001063 0.003600 -0.000190 0.000010 9 H 0.000098 -0.001063 0.612366 -0.047686 -0.001830 -0.001781 10 N -0.055179 0.003600 -0.047686 6.820809 0.328744 -0.051717 11 C 0.005177 -0.000190 -0.001830 0.328744 4.975600 0.352836 12 H -0.000572 0.000010 -0.001781 -0.051717 0.352836 0.649213 13 H -0.000156 0.000000 0.005250 -0.040732 0.380290 -0.044529 14 H 0.000706 0.000003 0.000030 -0.037056 0.377637 -0.041881 15 H 0.006450 0.000429 -0.000157 -0.004517 0.001251 0.000926 16 H -0.039813 0.000017 -0.000220 -0.035810 -0.009595 0.003368 17 H -0.000806 -0.004565 -0.052708 -0.058204 -0.006791 0.015549 18 H -0.003526 -0.050282 -0.002857 -0.000861 0.000074 0.000032 13 14 15 16 17 18 1 O 0.000005 -0.000002 -0.045229 0.002957 0.000025 -0.046379 2 C -0.000247 -0.000176 0.363042 -0.019926 0.003333 -0.000214 3 C 0.005404 -0.005239 -0.049927 0.355028 -0.001867 0.002019 4 C -0.001174 0.005705 0.004039 0.004850 0.345356 -0.049063 5 C 0.000181 -0.000241 -0.001898 0.000314 -0.037711 0.353927 6 H 0.000006 0.000009 -0.049574 -0.001280 -0.000189 0.000183 7 H -0.000156 0.000706 0.006450 -0.039813 -0.000806 -0.003526 8 H 0.000000 0.000003 0.000429 0.000017 -0.004565 -0.050282 9 H 0.005250 0.000030 -0.000157 -0.000220 -0.052708 -0.002857 10 N -0.040732 -0.037056 -0.004517 -0.035810 -0.058204 -0.000861 11 C 0.380290 0.377637 0.001251 -0.009595 -0.006791 0.000074 12 H -0.044529 -0.041881 0.000926 0.003368 0.015549 0.000032 13 H 0.574700 -0.025664 -0.000065 0.000099 -0.002888 -0.000041 14 H -0.025664 0.577000 0.000019 0.003033 -0.000273 -0.000002 15 H -0.000065 0.000019 0.646101 -0.001055 -0.002892 -0.000975 16 H 0.000099 0.003033 -0.001055 0.598500 0.000158 -0.000124 17 H -0.002888 -0.000273 -0.002892 0.000158 0.666907 0.007675 18 H -0.000041 -0.000002 -0.000975 -0.000124 0.007675 0.663756 Mulliken atomic charges: 1 1 O -0.487629 2 C -0.020790 3 C -0.156613 4 C -0.145170 5 C -0.027122 6 H 0.140720 7 H 0.142523 8 H 0.146665 9 H 0.139749 10 N -0.384821 11 C -0.300784 12 H 0.127241 13 H 0.149561 14 H 0.146392 15 H 0.134031 16 H 0.139500 17 H 0.129891 18 H 0.126656 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.487629 2 C 0.253961 3 C 0.125410 4 C 0.124470 5 C 0.246199 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.384821 11 C 0.122410 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.673686 2 C 0.466253 3 C 0.297035 4 C 0.315807 5 C 0.504198 6 H -0.057394 7 H -0.075619 8 H -0.052338 9 H -0.056200 10 N -0.607572 11 C 0.382211 12 H -0.093092 13 H -0.030490 14 H -0.033310 15 H -0.077752 16 H -0.030127 17 H -0.091308 18 H -0.086615 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.673686 2 C 0.331107 3 C 0.191288 4 C 0.168299 5 C 0.365246 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.607572 11 C 0.225319 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 753.7050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3382 Y= -0.1521 Z= 0.6119 Tot= 1.4794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5391 YY= -39.8173 ZZ= -45.1412 XY= -1.0842 XZ= 1.7667 YZ= 0.2579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3732 YY= 4.3486 ZZ= -0.9753 XY= -1.0842 XZ= 1.7667 YZ= 0.2579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0614 YYY= -0.3494 ZZZ= 1.2419 XYY= -4.5496 XXY= 1.2520 XXZ= -0.4168 XZZ= -4.0361 YZZ= -1.1186 YYZ= 0.0491 XYZ= 1.0732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9342 YYYY= -299.8257 ZZZZ= -116.4684 XXXY= -3.4380 XXXZ= -0.1690 YYYX= 2.2245 YYYZ= -0.6150 ZZZX= 0.6558 ZZZY= -0.0295 XXYY= -134.1859 XXZZ= -117.3513 YYZZ= -72.5661 XXYZ= 1.4930 YYXZ= -2.6947 ZZXY= -0.7245 N-N= 3.389786803164D+02 E-N=-1.438672051166D+03 KE= 3.240405270687D+02 Exact polarizability: 64.015 -0.924 65.542 1.970 0.200 54.012 Approx polarizability: 81.905 -0.857 86.912 1.773 -0.071 79.254 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004939 0.000456878 -0.000827119 2 6 0.000252083 -0.000257967 0.000647235 3 6 0.000182834 0.000237121 0.000543787 4 6 -0.000221720 0.000081641 0.000680756 5 6 -0.000195026 -0.000296188 0.000888863 6 1 -0.000037438 0.000006408 0.000093823 7 1 -0.000155176 -0.000042371 -0.000327139 8 1 0.000050411 -0.000042198 0.000034501 9 1 0.000050848 0.000066905 0.000039047 10 7 -0.000132020 -0.000155694 -0.001081320 11 6 0.000227703 -0.000130837 0.000812831 12 1 0.000102031 0.000129925 -0.000453425 13 1 -0.000008888 0.000014757 0.000076370 14 1 0.000062557 -0.000115166 -0.000018434 15 1 -0.000142912 -0.000023418 -0.000351277 16 1 -0.000017428 -0.000006553 0.000081321 17 1 -0.000044367 0.000069997 -0.000426271 18 1 0.000021567 0.000006758 -0.000413549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081320 RMS 0.000336874 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= 2.5972032126D-04 Isotropic polarizability= 61.22 Bohr**3. 1 2 3 1 0.640569D+02 2 -0.964180D+00 0.655329D+02 3 0.198709D+01 0.193966D+00 0.540849D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.0219365000D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 5.9826515158D-04 Max difference in off-diagonal hyperpolarizabilities= 6.3410245856D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.507039D+02 K= 2 block: 1 2 1 -0.180173D+02 2 0.255646D+01 0.126004D+02 K= 3 block: 1 2 3 1 0.216715D+02 2 -0.209510D+02 -0.510955D+01 3 0.908287D+01 -0.350424D+01 0.399200D+02 Full mass-weighted force constant matrix: Low frequencies --- -14.9810 -0.0003 0.0006 0.0010 2.4008 22.2121 Low frequencies --- 67.1071 204.6050 236.6613 Diagonal vibrational polarizability: 7.0360008 5.8687087 22.8127647 Diagonal vibrational hyperpolarizability: 43.0646603 -3.3118692 -20.1680827 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 -- 66.5472 204.6034 236.6606 Red. masses -- 3.0015 2.1895 1.1606 Frc consts -- 0.0078 0.0540 0.0383 IR Inten -- 3.0568 9.0746 0.2361 Raman Activ -- 0.2963 0.4745 0.3377 Depolar (P) -- 0.6063 0.4020 0.7009 Depolar (U) -- 0.7549 0.5735 0.8242 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.01 0.20 0.00 0.07 0.14 0.00 -0.02 -0.03 2 6 0.07 -0.03 -0.02 -0.12 -0.09 -0.12 0.00 -0.01 -0.02 3 6 -0.04 0.07 -0.15 0.01 -0.01 0.02 0.00 -0.01 -0.01 4 6 0.00 0.07 -0.15 0.00 0.01 0.02 0.02 0.00 -0.03 5 6 -0.02 -0.05 -0.05 0.03 -0.04 -0.08 -0.01 0.03 0.07 6 1 0.05 -0.02 -0.06 -0.18 0.00 -0.44 0.00 -0.01 -0.01 7 1 -0.16 0.25 -0.12 0.15 -0.01 -0.03 -0.02 0.01 -0.01 8 1 -0.03 -0.02 -0.14 -0.01 0.03 -0.29 0.04 0.00 0.22 9 1 -0.04 0.05 -0.26 0.03 -0.01 0.00 0.01 -0.01 -0.07 10 7 0.03 0.02 -0.04 0.00 -0.02 0.10 0.01 -0.02 -0.02 11 6 -0.10 -0.07 0.19 0.07 0.08 -0.05 -0.01 0.03 0.03 12 1 -0.31 -0.07 0.17 0.23 0.28 0.02 -0.06 0.56 0.17 13 1 -0.03 -0.11 0.29 0.09 0.06 -0.31 0.19 -0.09 -0.43 14 1 -0.05 -0.11 0.29 -0.01 -0.03 0.00 -0.17 -0.34 0.38 15 1 0.19 -0.14 -0.06 -0.22 -0.41 -0.09 0.00 -0.01 -0.01 16 1 -0.03 0.03 -0.37 -0.03 -0.02 0.10 -0.01 -0.02 -0.04 17 1 0.04 0.17 -0.15 -0.08 0.06 0.02 0.10 0.02 -0.03 18 1 -0.10 -0.21 -0.05 0.13 -0.25 -0.09 -0.11 0.16 0.08 4 5 6 A A A Frequencies -- 289.3105 353.3844 408.2193 Red. masses -- 1.6708 2.3044 1.9123 Frc consts -- 0.0824 0.1696 0.1878 IR Inten -- 0.5932 2.1273 1.6691 Raman Activ -- 0.3541 0.5050 0.2859 Depolar (P) -- 0.3788 0.1420 0.5124 Depolar (U) -- 0.5494 0.2486 0.6776 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 -0.02 -0.03 -0.07 -0.06 0.01 0.00 0.03 2 6 0.05 0.04 0.07 0.00 -0.03 0.00 0.02 0.00 -0.04 3 6 -0.05 0.08 -0.05 0.00 0.08 0.03 0.12 0.01 0.09 4 6 -0.04 -0.02 0.11 0.00 0.15 -0.08 -0.05 0.06 0.03 5 6 0.02 -0.06 -0.10 -0.06 -0.02 0.03 -0.04 0.01 -0.01 6 1 0.09 0.00 0.23 0.04 -0.05 -0.04 0.06 0.00 -0.18 7 1 -0.19 0.23 -0.01 -0.02 0.19 0.02 0.32 -0.30 0.05 8 1 -0.08 -0.03 -0.33 -0.08 -0.06 0.12 -0.09 -0.01 -0.05 9 1 -0.01 0.02 0.28 -0.13 0.09 -0.43 -0.07 0.09 0.12 10 7 -0.01 0.04 0.04 0.01 0.02 0.18 -0.01 0.12 -0.09 11 6 0.02 -0.05 -0.04 0.10 -0.12 -0.04 -0.06 -0.13 -0.03 12 1 0.07 0.17 0.03 0.30 -0.22 -0.05 -0.22 -0.11 -0.04 13 1 0.21 -0.16 -0.28 0.21 -0.18 -0.07 0.24 -0.30 -0.03 14 1 -0.18 -0.27 0.05 -0.08 -0.14 -0.23 -0.26 -0.34 0.02 15 1 0.14 0.19 0.04 -0.04 -0.01 0.01 -0.08 -0.10 -0.01 16 1 -0.05 0.04 -0.25 -0.01 0.05 -0.08 0.17 0.13 0.43 17 1 -0.18 -0.15 0.12 0.09 0.51 -0.08 -0.06 -0.07 0.02 18 1 0.23 -0.22 -0.12 -0.15 0.06 0.04 0.00 -0.04 -0.01 7 8 9 A A A Frequencies -- 438.4851 504.1032 593.7576 Red. masses -- 6.2062 2.8604 1.7662 Frc consts -- 0.7030 0.4283 0.3669 IR Inten -- 2.0001 3.8344 0.8779 Raman Activ -- 0.9785 1.8908 1.2057 Depolar (P) -- 0.7074 0.7251 0.5145 Depolar (U) -- 0.8286 0.8406 0.6794 Atom AN X Y Z X Y Z X Y Z 1 8 0.33 0.02 -0.07 -0.01 0.08 0.07 0.10 0.02 -0.01 2 6 0.11 -0.15 0.01 0.12 0.12 -0.09 0.01 -0.07 0.07 3 6 -0.04 -0.15 -0.01 0.10 -0.10 -0.11 0.00 0.03 0.07 4 6 -0.02 0.17 0.07 -0.12 -0.07 -0.01 -0.08 -0.05 -0.06 5 6 0.12 0.13 -0.03 -0.14 0.08 -0.03 -0.08 0.09 -0.08 6 1 -0.11 -0.03 0.08 0.06 0.11 0.23 -0.03 0.00 -0.22 7 1 -0.06 -0.15 -0.01 0.33 -0.19 -0.19 -0.25 0.22 0.14 8 1 -0.11 -0.01 -0.08 -0.06 0.09 0.08 0.01 0.02 0.21 9 1 0.20 0.04 -0.07 -0.01 -0.10 0.04 0.07 -0.01 0.26 10 7 -0.29 -0.04 0.15 -0.02 -0.10 0.13 0.04 0.00 -0.01 11 6 -0.25 0.01 -0.07 0.05 -0.03 0.01 0.06 -0.02 0.01 12 1 -0.08 0.04 -0.04 0.21 -0.01 0.03 0.08 -0.05 0.00 13 1 -0.28 0.02 -0.16 0.03 -0.02 -0.09 0.07 -0.03 0.01 14 1 -0.29 0.02 -0.12 0.00 -0.03 -0.05 0.02 -0.02 -0.03 15 1 0.17 -0.16 -0.01 0.39 0.31 -0.19 -0.22 -0.28 0.14 16 1 0.15 -0.02 -0.09 0.03 -0.10 0.16 0.02 -0.01 -0.24 17 1 -0.05 0.31 0.08 -0.28 -0.05 -0.01 -0.35 -0.29 -0.05 18 1 0.23 0.13 -0.04 -0.29 0.11 -0.02 -0.36 0.26 -0.06 10 11 12 A A A Frequencies -- 772.5102 858.6733 872.8631 Red. masses -- 3.5995 3.4184 1.7149 Frc consts -- 1.2656 1.4850 0.7698 IR Inten -- 9.1280 14.5062 6.4048 Raman Activ -- 12.6794 4.0426 3.4396 Depolar (P) -- 0.1347 0.1962 0.5921 Depolar (U) -- 0.2375 0.3280 0.7438 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.25 -0.01 -0.03 0.04 0.07 -0.04 2 6 0.08 0.11 -0.04 -0.08 0.15 -0.08 0.06 0.08 0.00 3 6 0.08 0.23 0.09 -0.21 0.05 0.02 0.06 -0.02 0.04 4 6 0.06 -0.21 -0.10 -0.09 -0.04 -0.01 -0.10 -0.04 0.07 5 6 0.09 -0.09 0.00 0.02 -0.18 0.05 -0.07 -0.02 0.08 6 1 0.30 0.04 -0.35 -0.14 0.16 0.02 0.04 0.16 -0.34 7 1 0.07 0.20 0.08 0.07 -0.17 -0.06 -0.23 0.13 0.12 8 1 0.38 0.01 0.21 0.03 -0.26 0.24 -0.23 0.03 -0.26 9 1 0.04 -0.20 -0.12 -0.35 0.06 -0.03 -0.28 -0.10 -0.32 10 7 -0.07 -0.06 0.13 0.00 0.04 -0.02 0.01 -0.07 -0.05 11 6 -0.20 0.00 -0.08 0.08 0.00 0.04 0.01 -0.01 -0.01 12 1 -0.11 0.01 -0.06 0.07 -0.01 0.03 -0.02 0.02 0.00 13 1 -0.23 0.02 -0.12 0.08 0.00 0.04 -0.05 0.01 -0.02 14 1 -0.22 0.02 -0.13 0.06 0.00 0.02 0.07 0.00 0.05 15 1 -0.10 -0.04 0.03 0.10 0.08 -0.13 -0.24 -0.12 0.10 16 1 0.01 0.19 0.10 -0.39 0.00 0.48 0.00 -0.14 -0.26 17 1 0.02 -0.12 -0.08 -0.10 -0.01 -0.01 0.26 0.20 0.05 18 1 -0.13 0.04 0.01 -0.12 -0.01 0.05 0.31 -0.13 0.04 13 14 15 A A A Frequencies -- 901.0491 1012.6532 1056.1790 Red. masses -- 2.1464 2.3473 2.1618 Frc consts -- 1.0268 1.4182 1.4208 IR Inten -- 16.0991 24.9055 6.8753 Raman Activ -- 1.3131 4.6384 3.8203 Depolar (P) -- 0.7445 0.7466 0.7499 Depolar (U) -- 0.8535 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.10 -0.02 0.09 0.00 -0.01 0.05 0.01 -0.03 2 6 -0.09 -0.06 0.07 -0.15 0.08 0.02 -0.06 -0.11 0.08 3 6 0.11 -0.07 -0.07 0.13 -0.01 -0.03 0.01 0.19 -0.07 4 6 -0.10 -0.09 -0.04 0.13 0.05 0.01 -0.02 -0.10 -0.02 5 6 0.10 -0.08 0.03 -0.14 -0.10 0.01 -0.06 0.08 0.03 6 1 -0.32 0.04 0.29 -0.35 0.17 0.18 -0.18 -0.07 0.23 7 1 0.07 0.09 -0.07 0.14 0.21 -0.06 0.27 -0.18 -0.13 8 1 0.37 0.05 0.18 -0.35 -0.25 -0.01 -0.24 0.09 -0.24 9 1 -0.42 0.00 -0.19 0.34 0.02 0.20 0.00 -0.15 -0.14 10 7 0.00 0.10 0.03 0.05 -0.02 0.04 -0.05 -0.04 -0.02 11 6 -0.01 0.03 0.00 -0.09 0.00 -0.05 0.06 -0.04 0.03 12 1 -0.02 -0.09 -0.03 -0.09 0.02 -0.03 0.08 0.07 0.05 13 1 0.20 -0.09 0.06 -0.10 0.01 -0.04 -0.12 0.05 -0.06 14 1 -0.20 -0.06 -0.10 -0.05 0.01 -0.02 0.18 0.03 0.07 15 1 -0.06 0.09 0.06 -0.20 0.16 0.05 0.08 -0.04 0.04 16 1 0.29 0.03 -0.28 0.15 -0.03 -0.23 0.24 0.44 0.25 17 1 -0.07 0.08 -0.03 0.11 -0.14 0.01 0.24 -0.07 -0.03 18 1 0.03 0.09 0.04 -0.25 -0.16 0.01 0.23 -0.05 0.01 16 17 18 A A A Frequencies -- 1086.8867 1106.5384 1129.1186 Red. masses -- 1.6877 1.7887 1.8086 Frc consts -- 1.1747 1.2904 1.3585 IR Inten -- 6.6769 1.5766 5.9632 Raman Activ -- 3.2615 3.3676 3.5259 Depolar (P) -- 0.6765 0.7158 0.3290 Depolar (U) -- 0.8070 0.8344 0.4951 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.02 0.00 0.02 0.04 0.03 -0.01 0.00 0.00 2 6 0.00 0.02 0.05 -0.02 -0.10 -0.09 0.02 0.04 0.10 3 6 0.05 0.04 -0.06 0.01 0.05 0.12 -0.02 -0.01 -0.11 4 6 -0.06 0.13 0.03 -0.01 -0.02 0.11 0.07 -0.05 0.12 5 6 0.07 -0.07 -0.01 -0.03 0.00 -0.09 -0.04 -0.03 -0.12 6 1 0.02 0.03 -0.09 0.01 -0.19 0.34 0.00 0.11 -0.25 7 1 0.01 -0.15 -0.03 0.07 0.30 0.07 -0.03 -0.28 -0.08 8 1 0.20 -0.07 0.20 0.01 -0.09 0.15 0.08 -0.10 0.21 9 1 -0.17 0.21 0.16 -0.12 -0.09 -0.23 0.13 -0.18 -0.25 10 7 0.00 -0.07 -0.02 0.06 -0.01 -0.02 -0.06 0.03 0.02 11 6 0.00 -0.11 -0.02 -0.02 -0.03 -0.08 0.06 0.03 -0.03 12 1 0.06 0.22 0.07 -0.31 0.10 -0.06 -0.30 -0.01 -0.07 13 1 -0.46 0.14 -0.19 -0.15 0.05 0.06 0.18 -0.03 0.22 14 1 0.44 0.09 0.20 0.23 -0.02 0.20 0.08 -0.09 0.17 15 1 -0.14 -0.03 0.09 0.20 0.27 -0.17 -0.15 -0.23 0.15 16 1 0.15 0.12 0.01 -0.09 -0.07 -0.06 0.06 0.09 0.10 17 1 -0.28 0.02 0.03 0.09 0.26 0.10 0.10 0.34 0.13 18 1 -0.10 0.09 0.01 -0.08 0.28 -0.08 -0.26 0.20 -0.10 19 20 21 A A A Frequencies -- 1148.6169 1169.7431 1182.9432 Red. masses -- 4.0044 1.6779 2.1146 Frc consts -- 3.1127 1.3527 1.7435 IR Inten -- 109.1172 19.6856 23.8604 Raman Activ -- 4.2361 8.7051 3.6885 Depolar (P) -- 0.7460 0.5463 0.7455 Depolar (U) -- 0.8545 0.7066 0.8542 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.25 -0.06 0.00 0.00 0.00 -0.01 0.07 -0.06 2 6 0.17 -0.14 -0.07 0.01 -0.02 0.06 0.08 -0.08 0.08 3 6 -0.08 -0.02 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.05 4 6 0.14 0.01 -0.01 0.01 -0.02 0.07 0.01 0.02 -0.04 5 6 -0.14 -0.22 0.02 -0.03 0.01 -0.08 -0.06 -0.02 0.06 6 1 0.02 -0.04 0.04 -0.01 0.01 -0.05 -0.12 0.07 -0.06 7 1 -0.28 -0.25 0.15 0.10 -0.03 -0.08 0.19 0.02 -0.12 8 1 0.02 -0.11 0.07 -0.01 -0.05 0.08 0.05 0.17 -0.16 9 1 0.06 0.12 0.19 -0.17 -0.01 -0.13 -0.23 0.19 0.15 10 7 -0.10 0.06 -0.01 0.13 0.03 -0.03 0.14 -0.01 0.10 11 6 0.04 -0.02 0.08 -0.12 -0.02 0.07 -0.06 0.02 -0.12 12 1 0.30 0.02 0.10 0.51 -0.01 0.12 -0.42 0.04 -0.12 13 1 -0.04 0.01 -0.10 -0.21 0.02 -0.36 0.00 0.01 0.18 14 1 0.00 0.07 -0.10 -0.27 0.15 -0.34 0.06 -0.07 0.16 15 1 0.05 0.16 -0.07 0.04 -0.17 0.05 0.20 -0.32 0.04 16 1 0.29 0.25 -0.06 -0.15 -0.07 0.17 -0.34 -0.16 0.28 17 1 0.32 -0.26 -0.01 0.22 0.09 0.05 -0.03 -0.14 -0.03 18 1 -0.19 0.01 0.00 -0.03 0.23 -0.07 0.03 -0.13 0.04 22 23 24 A A A Frequencies -- 1248.0833 1262.4240 1293.4465 Red. masses -- 1.4019 1.3929 1.2790 Frc consts -- 1.2866 1.3079 1.2608 IR Inten -- 1.0505 23.7157 8.7917 Raman Activ -- 2.5413 3.3420 10.7291 Depolar (P) -- 0.7478 0.7409 0.7484 Depolar (U) -- 0.8557 0.8512 0.8561 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.05 -0.02 -0.01 0.05 -0.04 0.05 0.01 0.00 2 6 0.02 0.04 -0.02 0.02 -0.05 0.02 -0.04 -0.03 -0.02 3 6 -0.02 -0.04 0.05 0.02 0.05 0.00 -0.03 -0.02 -0.05 4 6 0.04 -0.06 0.02 -0.05 0.03 0.04 0.02 -0.04 0.01 5 6 -0.03 0.04 0.01 0.01 -0.06 0.06 -0.03 0.03 0.03 6 1 -0.35 0.26 0.02 -0.04 -0.01 0.03 0.44 -0.33 0.01 7 1 0.01 0.11 0.03 0.12 0.09 -0.04 -0.18 -0.25 0.02 8 1 0.29 0.35 -0.14 0.10 0.04 0.00 0.11 0.22 -0.13 9 1 -0.01 -0.06 -0.07 0.58 -0.30 -0.13 -0.01 -0.04 -0.04 10 7 -0.01 0.10 -0.01 0.01 -0.04 -0.07 0.06 0.05 0.03 11 6 0.00 -0.07 0.00 0.00 0.03 0.03 -0.03 -0.02 -0.02 12 1 0.06 0.15 0.06 0.07 -0.08 -0.01 -0.02 0.06 0.01 13 1 -0.24 0.06 -0.11 0.08 -0.02 -0.04 -0.09 0.02 -0.04 14 1 0.20 0.07 0.04 -0.13 -0.01 -0.08 0.04 0.03 0.00 15 1 0.24 -0.21 -0.08 0.08 -0.05 0.00 -0.43 0.38 0.10 16 1 0.15 0.07 -0.09 -0.21 -0.11 0.10 0.02 0.04 0.04 17 1 -0.08 0.16 0.04 -0.44 0.30 0.05 -0.15 0.15 0.02 18 1 -0.26 -0.36 0.02 -0.15 -0.22 0.07 -0.17 -0.27 0.03 25 26 27 A A A Frequencies -- 1325.3360 1341.0638 1379.6736 Red. masses -- 1.6217 1.3240 1.2411 Frc consts -- 1.6783 1.4029 1.3919 IR Inten -- 28.8050 2.1043 0.6448 Raman Activ -- 7.4480 10.3395 8.4801 Depolar (P) -- 0.7497 0.7392 0.7500 Depolar (U) -- 0.8570 0.8501 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.03 -0.01 0.02 0.01 -0.01 0.00 0.04 -0.02 2 6 -0.02 -0.01 -0.03 -0.02 -0.01 0.04 -0.04 0.03 0.04 3 6 0.01 0.06 0.01 0.06 0.00 -0.02 -0.06 -0.04 0.03 4 6 0.00 0.07 0.08 0.01 0.02 0.01 0.05 -0.02 0.01 5 6 -0.02 0.01 -0.03 -0.02 -0.01 -0.02 0.03 0.02 0.01 6 1 -0.11 0.04 0.06 0.22 -0.16 -0.01 0.38 -0.19 -0.16 7 1 -0.14 -0.16 0.07 0.32 0.32 -0.13 0.40 0.24 -0.15 8 1 0.38 0.33 -0.06 0.26 0.21 -0.04 -0.27 -0.18 -0.02 9 1 -0.30 0.19 0.08 -0.08 0.08 0.07 -0.27 0.10 -0.01 10 7 0.02 -0.16 -0.03 -0.12 0.02 -0.02 -0.01 -0.03 -0.03 11 6 -0.01 0.09 0.01 0.04 -0.02 0.03 0.00 0.01 0.01 12 1 -0.01 -0.22 -0.07 0.08 0.03 0.04 0.02 -0.05 -0.01 13 1 0.26 -0.07 0.04 -0.03 0.02 0.00 0.05 -0.02 -0.01 14 1 -0.24 -0.07 -0.05 0.07 0.01 0.02 -0.02 -0.01 0.01 15 1 0.06 0.03 -0.05 -0.12 0.03 0.08 0.23 -0.13 -0.04 16 1 0.17 0.18 -0.04 -0.42 -0.38 0.05 0.26 0.16 -0.16 17 1 0.20 -0.04 0.06 0.36 -0.16 0.00 -0.21 0.10 0.03 18 1 -0.36 -0.23 -0.01 -0.17 -0.10 -0.02 -0.25 -0.17 0.02 28 29 30 A A A Frequencies -- 1415.3242 1426.0597 1443.9927 Red. masses -- 1.3163 1.3876 1.4278 Frc consts -- 1.5535 1.6626 1.7541 IR Inten -- 12.0082 22.1678 2.6194 Raman Activ -- 3.2634 8.9005 2.1037 Depolar (P) -- 0.7499 0.7493 0.7042 Depolar (U) -- 0.8571 0.8567 0.8265 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 0.02 0.00 -0.02 0.02 0.03 0.00 0.00 2 6 0.04 0.02 0.00 0.08 -0.03 -0.02 -0.10 0.02 0.03 3 6 -0.11 -0.04 0.02 0.00 0.02 -0.01 0.05 0.00 0.00 4 6 -0.04 0.03 -0.01 0.13 -0.03 0.01 0.07 0.01 -0.01 5 6 -0.06 -0.04 -0.01 -0.03 0.02 0.01 -0.12 -0.05 0.00 6 1 0.00 0.05 -0.05 -0.28 0.16 0.14 0.25 -0.16 -0.13 7 1 0.49 0.22 -0.20 0.13 0.12 -0.05 -0.16 -0.07 0.07 8 1 0.31 0.21 0.04 -0.08 0.01 -0.05 0.31 0.25 0.05 9 1 0.23 -0.07 0.04 -0.39 0.18 -0.03 -0.04 0.07 0.02 10 7 0.03 -0.02 -0.01 -0.04 -0.03 -0.03 -0.02 -0.01 -0.01 11 6 -0.02 0.01 -0.01 0.03 0.02 0.03 0.01 0.00 0.01 12 1 0.06 -0.03 -0.01 -0.10 -0.08 -0.02 -0.03 -0.02 0.00 13 1 0.11 -0.05 0.03 -0.07 0.06 -0.10 -0.03 0.02 -0.03 14 1 0.06 0.02 0.06 -0.15 -0.05 -0.08 -0.06 -0.02 -0.03 15 1 -0.30 0.14 0.10 -0.41 0.14 0.13 0.42 -0.12 -0.14 16 1 0.27 0.23 -0.13 -0.15 -0.08 0.07 0.01 -0.04 -0.04 17 1 0.07 0.00 -0.01 -0.51 0.15 0.03 -0.31 0.09 0.01 18 1 0.32 0.19 -0.02 0.13 0.10 -0.01 0.52 0.24 -0.02 31 32 33 A A A Frequencies -- 1486.7381 1518.5704 1525.3388 Red. masses -- 1.1763 1.0501 1.0911 Frc consts -- 1.5319 1.4268 1.4958 IR Inten -- 0.7954 16.6722 0.8881 Raman Activ -- 13.7127 18.2294 6.7748 Depolar (P) -- 0.6893 0.7499 0.7177 Depolar (U) -- 0.8161 0.8571 0.8356 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.04 4 6 -0.04 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 6 1 0.03 -0.01 -0.04 0.00 0.00 0.00 0.03 -0.02 -0.03 7 1 0.13 -0.11 -0.04 -0.04 0.08 0.01 -0.29 0.56 0.03 8 1 0.03 -0.01 0.04 0.00 0.02 -0.03 -0.01 0.08 -0.21 9 1 0.10 0.00 0.12 -0.01 -0.04 -0.16 0.03 0.02 0.10 10 7 0.02 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 11 6 0.11 -0.01 0.03 0.01 0.02 -0.05 0.02 -0.01 0.01 12 1 -0.44 0.00 -0.02 0.45 -0.09 -0.01 -0.13 0.13 0.03 13 1 -0.48 0.30 -0.13 -0.33 0.21 0.39 -0.02 0.02 0.04 14 1 -0.45 -0.22 -0.29 -0.25 -0.47 0.35 -0.08 0.03 -0.17 15 1 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 16 1 0.04 0.00 -0.17 0.04 0.04 0.08 0.19 0.23 0.56 17 1 0.16 0.07 0.00 -0.06 -0.15 0.00 0.05 0.09 0.00 18 1 -0.01 -0.04 0.00 -0.02 0.02 0.00 -0.11 0.20 0.02 34 35 36 A A A Frequencies -- 1532.8963 1536.9785 1545.5805 Red. masses -- 1.0661 1.0853 1.0855 Frc consts -- 1.4759 1.5105 1.5278 IR Inten -- 5.3443 0.9937 2.4347 Raman Activ -- 5.8028 25.7952 13.1494 Depolar (P) -- 0.7479 0.7492 0.6927 Depolar (U) -- 0.8557 0.8566 0.8185 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 2 6 0.00 0.02 -0.01 0.01 0.05 -0.04 0.01 0.00 -0.01 3 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 4 6 0.01 0.04 0.03 0.00 0.03 0.02 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.05 -0.04 6 1 0.05 -0.05 0.17 0.16 -0.15 0.48 0.00 -0.02 0.08 7 1 0.06 -0.07 -0.01 -0.08 0.09 0.01 -0.09 0.16 0.01 8 1 0.03 0.02 0.00 0.04 0.00 0.07 0.08 -0.20 0.58 9 1 -0.04 -0.06 -0.29 0.03 -0.08 -0.27 -0.02 0.07 0.20 10 7 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 11 6 0.01 -0.04 -0.01 0.01 0.02 0.02 0.00 0.00 -0.01 12 1 -0.03 0.57 0.16 -0.14 -0.29 -0.09 0.07 0.10 0.03 13 1 0.08 -0.04 0.43 -0.04 0.02 -0.32 0.01 0.00 0.14 14 1 -0.14 0.12 -0.38 0.06 -0.01 0.10 -0.04 -0.02 -0.03 15 1 -0.07 -0.16 0.02 -0.18 -0.49 0.05 -0.07 -0.06 0.02 16 1 0.01 0.00 -0.09 0.06 0.06 0.09 0.03 0.06 0.17 17 1 -0.12 -0.29 0.02 -0.05 -0.29 0.00 0.08 0.20 0.00 18 1 -0.01 0.00 0.00 0.05 -0.06 0.00 0.30 -0.55 -0.05 37 38 39 A A A Frequencies -- 1556.6702 2923.5660 2929.0482 Red. masses -- 1.0863 1.0692 1.0672 Frc consts -- 1.5509 5.3846 5.3945 IR Inten -- 2.3500 28.1562 116.6484 Raman Activ -- 10.7728 16.0592 122.1864 Depolar (P) -- 0.4095 0.7467 0.1761 Depolar (U) -- 0.5811 0.8550 0.2994 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.03 0.01 0.00 0.06 0.00 0.00 -0.05 5 6 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 -0.10 0.10 -0.39 0.00 0.00 0.00 0.01 0.01 0.01 7 1 -0.04 0.12 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 8 1 0.03 -0.05 0.20 -0.01 0.01 0.00 0.00 -0.01 0.00 9 1 -0.03 -0.11 -0.44 -0.03 -0.07 0.05 0.01 0.03 -0.02 10 7 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 0.00 0.01 -0.04 0.00 0.02 -0.05 12 1 -0.16 -0.10 -0.03 -0.07 -0.16 0.58 -0.07 -0.21 0.73 13 1 -0.02 0.01 -0.19 0.05 0.09 -0.02 0.05 0.08 -0.02 14 1 0.03 0.04 -0.03 0.05 -0.05 -0.06 0.06 -0.06 -0.06 15 1 0.14 0.40 -0.04 0.02 0.00 0.05 -0.03 0.00 -0.10 16 1 0.03 0.04 0.12 0.00 0.00 0.00 -0.02 0.02 -0.01 17 1 -0.10 -0.48 0.01 -0.03 0.03 -0.77 0.01 -0.01 0.61 18 1 0.06 -0.21 -0.02 0.00 0.00 0.07 0.00 0.00 -0.07 40 41 42 A A A Frequencies -- 2993.5227 3007.4568 3027.4023 Red. masses -- 1.0720 1.0710 1.0669 Frc consts -- 5.6602 5.7075 5.7611 IR Inten -- 83.4661 27.8406 64.4396 Raman Activ -- 89.5330 78.5696 84.8608 Depolar (P) -- 0.1870 0.2679 0.3049 Depolar (U) -- 0.3151 0.4226 0.4673 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.07 0.00 0.00 -0.02 0.00 0.01 -0.01 3 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.07 4 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 -0.01 0.01 -0.01 0.07 0.00 0.00 -0.01 6 1 -0.09 -0.14 -0.04 -0.02 -0.03 -0.01 -0.07 -0.13 -0.03 7 1 -0.08 -0.02 -0.21 0.05 0.01 0.13 0.30 0.05 0.84 8 1 0.03 -0.05 -0.03 -0.10 0.15 0.09 0.03 -0.05 -0.03 9 1 0.01 0.03 -0.01 -0.04 -0.12 0.04 0.05 0.12 -0.04 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.06 0.00 0.00 -0.01 0.00 0.01 -0.03 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 14 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 1 0.29 0.03 0.88 0.07 0.01 0.21 0.05 0.01 0.14 16 1 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.20 0.24 -0.07 17 1 0.00 0.00 0.12 0.00 0.01 -0.06 0.00 0.00 -0.01 18 1 0.01 0.00 0.17 -0.04 0.01 -0.92 0.01 0.00 0.16 43 44 45 A A A Frequencies -- 3048.4497 3070.7787 3084.5765 Red. masses -- 1.0879 1.0702 1.0965 Frc consts -- 5.9565 5.9460 6.1470 IR Inten -- 54.6501 49.7223 51.5842 Raman Activ -- 96.8237 84.4824 118.9186 Depolar (P) -- 0.2552 0.1859 0.3859 Depolar (U) -- 0.4067 0.3135 0.5569 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.03 3 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 4 6 -0.03 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.05 0.01 0.02 0.04 0.01 0.48 0.77 0.14 7 1 -0.03 -0.01 -0.09 -0.02 -0.01 -0.06 0.06 0.02 0.19 8 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 9 1 0.36 0.85 -0.29 0.01 0.04 -0.01 -0.01 -0.03 0.01 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 -0.03 0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 0.01 0.04 -0.15 0.00 0.00 0.00 13 1 -0.01 -0.03 0.00 0.37 0.69 -0.02 0.01 0.01 0.00 14 1 -0.01 0.02 0.01 0.32 -0.41 -0.27 -0.01 0.02 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 0.19 16 1 0.02 -0.02 0.01 -0.06 0.07 -0.01 0.15 -0.19 0.04 17 1 -0.01 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.01 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.04 46 47 48 A A A Frequencies -- 3087.1598 3093.6090 3117.0558 Red. masses -- 1.0939 1.0949 1.1030 Frc consts -- 6.1425 6.1737 6.3140 IR Inten -- 45.4164 35.3615 34.8330 Raman Activ -- 61.2976 159.9183 81.2634 Depolar (P) -- 0.3131 0.3325 0.6967 Depolar (U) -- 0.4769 0.4990 0.8212 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.05 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.04 -0.06 -0.05 0.00 0.00 0.00 6 1 -0.16 -0.25 -0.04 -0.04 -0.07 -0.01 -0.01 -0.01 0.00 7 1 0.07 0.03 0.22 0.02 0.01 0.07 0.01 0.00 0.03 8 1 0.14 -0.18 -0.09 -0.52 0.70 0.35 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.09 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 13 1 0.08 0.14 -0.01 0.03 0.05 0.00 -0.28 -0.50 0.03 14 1 -0.02 0.03 0.02 0.00 0.00 0.00 0.44 -0.54 -0.39 15 1 0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.54 -0.67 0.15 0.14 -0.17 0.04 0.08 -0.10 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 18 1 -0.01 0.00 -0.04 0.02 -0.01 0.18 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 101.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 390.72102 764.790151006.63684 X 0.99976 -0.01202 0.01854 Y 0.01194 0.99992 0.00444 Z -0.01859 -0.00422 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22168 0.11325 0.08604 Rotational constants (GHZ): 4.61900 2.35979 1.79284 Zero-point vibrational energy 428344.7 (Joules/Mol) 102.37685 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.75 294.38 340.50 416.25 508.44 (Kelvin) 587.34 630.88 725.29 854.28 1111.47 1235.44 1255.85 1296.41 1456.98 1519.60 1563.79 1592.06 1624.55 1652.60 1683.00 1701.99 1795.71 1816.34 1860.98 1906.86 1929.49 1985.04 2036.33 2051.78 2077.58 2139.08 2184.88 2194.62 2205.49 2211.37 2223.74 2239.70 4206.35 4214.24 4307.01 4327.05 4355.75 4386.03 4418.16 4438.01 4441.73 4451.01 4484.74 Zero-point correction= 0.163148 (Hartree/Particle) Thermal correction to Energy= 0.170166 Thermal correction to Enthalpy= 0.171110 Thermal correction to Gibbs Free Energy= 0.132109 Sum of electronic and zero-point Energies= -326.928373 Sum of electronic and thermal Energies= -326.921355 Sum of electronic and thermal Enthalpies= -326.920411 Sum of electronic and thermal Free Energies= -326.959411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.781 26.055 82.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.750 Rotational 0.889 2.981 27.200 Vibrational 105.003 20.093 15.134 Vibration 1 0.598 1.970 4.253 Vibration 2 0.640 1.833 2.091 Vibration 3 0.656 1.785 1.828 Vibration 4 0.686 1.694 1.478 Vibration 5 0.730 1.568 1.151 Vibration 6 0.773 1.452 0.933 Vibration 7 0.799 1.386 0.831 Vibration 8 0.859 1.241 0.648 Vibration 9 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.171396D-60 -60.766000 -139.918886 Total V=0 0.189088D+15 14.276665 32.873236 Vib (Bot) 0.218541D-73 -73.660467 -169.609492 Vib (Bot) 1 0.310061D+01 0.491448 1.131600 Vib (Bot) 2 0.972813D+00 -0.011970 -0.027563 Vib (Bot) 3 0.829785D+00 -0.081034 -0.186588 Vib (Bot) 4 0.661245D+00 -0.179638 -0.413631 Vib (Bot) 5 0.520943D+00 -0.283210 -0.652115 Vib (Bot) 6 0.433977D+00 -0.362534 -0.834765 Vib (Bot) 7 0.394721D+00 -0.403709 -0.929575 Vib (Bot) 8 0.324842D+00 -0.488328 -1.124418 Vib (Bot) 9 0.253096D+00 -0.596715 -1.373987 Vib (V=0) 0.241101D+02 1.382199 3.182630 Vib (V=0) 1 0.364067D+01 0.561181 1.292168 Vib (V=0) 2 0.159379D+01 0.202430 0.466112 Vib (V=0) 3 0.146878D+01 0.166958 0.384435 Vib (V=0) 4 0.132900D+01 0.123526 0.284429 Vib (V=0) 5 0.122207D+01 0.087095 0.200544 Vib (V=0) 6 0.116207D+01 0.065232 0.150202 Vib (V=0) 7 0.113703D+01 0.055771 0.128418 Vib (V=0) 8 0.109626D+01 0.039912 0.091901 Vib (V=0) 9 0.106041D+01 0.025473 0.058654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.399465D+08 7.601479 17.503053 Rotational 0.196330D+06 5.292987 12.187554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014649 0.000009053 -0.000008201 2 6 -0.000019466 0.000002906 0.000006139 3 6 0.000015991 0.000010225 -0.000003875 4 6 0.000015828 -0.000014327 0.000016350 5 6 -0.000025449 -0.000007947 0.000000728 6 1 -0.000004129 0.000003351 -0.000007919 7 1 -0.000002354 -0.000012992 -0.000005006 8 1 -0.000000755 0.000003018 -0.000006403 9 1 0.000003674 0.000004494 0.000001034 10 7 -0.000018305 0.000005318 0.000002179 11 6 0.000005814 -0.000016461 -0.000006367 12 1 0.000003511 0.000003099 0.000004585 13 1 0.000007423 0.000000476 0.000003158 14 1 0.000002824 -0.000002347 0.000006302 15 1 -0.000000734 0.000007150 0.000000429 16 1 0.000003246 -0.000004737 0.000000235 17 1 -0.000004286 0.000011780 -0.000002037 18 1 0.000002517 -0.000002057 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025449 RMS 0.000008722 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000015( 1) 0.000009( 19) -0.000008( 37) 2 C -0.000019( 2) 0.000003( 20) 0.000006( 38) 3 C 0.000016( 3) 0.000010( 21) -0.000004( 39) 4 C 0.000016( 4) -0.000014( 22) 0.000016( 40) 5 C -0.000025( 5) -0.000008( 23) 0.000001( 41) 6 H -0.000004( 6) 0.000003( 24) -0.000008( 42) 7 H -0.000002( 7) -0.000013( 25) -0.000005( 43) 8 H -0.000001( 8) 0.000003( 26) -0.000006( 44) 9 H 0.000004( 9) 0.000004( 27) 0.000001( 45) 10 N -0.000018( 10) 0.000005( 28) 0.000002( 46) 11 C 0.000006( 11) -0.000016( 29) -0.000006( 47) 12 H 0.000004( 12) 0.000003( 30) 0.000005( 48) 13 H 0.000007( 13) 0.000000( 31) 0.000003( 49) 14 H 0.000003( 14) -0.000002( 32) 0.000006( 50) 15 H -0.000001( 15) 0.000007( 33) 0.000000( 51) 16 H 0.000003( 16) -0.000005( 34) 0.000000( 52) 17 H -0.000004( 17) 0.000012( 35) -0.000002( 53) 18 H 0.000003( 18) -0.000002( 36) -0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000025449 RMS 0.000008722 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 --- 0.00053 0.00228 0.00429 0.00549 0.01181 Eigenvalues --- 0.01374 0.02484 0.02547 0.03635 0.04914 Eigenvalues --- 0.05200 0.05647 0.06436 0.06780 0.07248 Eigenvalues --- 0.07480 0.07558 0.07968 0.08940 0.11256 Eigenvalues --- 0.11677 0.12966 0.13301 0.13862 0.15163 Eigenvalues --- 0.16223 0.17630 0.20569 0.22134 0.23276 Eigenvalues --- 0.24130 0.34129 0.34447 0.50340 0.51471 Eigenvalues --- 0.59276 0.64619 0.68588 0.72600 0.74715 Eigenvalues --- 0.77821 0.77841 0.80980 0.83525 0.84460 Eigenvalues --- 0.87108 0.88441 0.91033 Angle between quadratic step and forces= 81.61 degrees. Linear search not attempted -- first point. TrRot= -0.000025 0.000031 0.000025 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.19339 0.00001 0.00000 -0.00019 -0.00022 -2.19361 Y1 -1.88903 0.00001 0.00000 0.00030 0.00033 -1.88870 Z1 -2.02489 -0.00001 0.00000 0.00014 0.00018 -2.02471 X2 -2.47361 -0.00002 0.00000 0.00000 -0.00003 -2.47364 Y2 -1.51016 0.00000 0.00000 0.00014 0.00018 -1.50999 Z2 0.62968 0.00001 0.00000 0.00023 0.00027 0.62995 X3 0.08044 0.00002 0.00000 0.00031 0.00029 0.08073 Y3 -1.35758 0.00001 0.00000 -0.00021 -0.00018 -1.35776 Z3 1.97031 0.00000 0.00000 -0.00023 -0.00020 1.97010 X4 0.95642 0.00002 0.00000 0.00023 0.00020 0.95662 Y4 1.48125 -0.00001 0.00000 -0.00009 -0.00006 1.48119 Z4 -1.56240 0.00002 0.00000 -0.00007 -0.00005 -1.56245 X5 0.04646 -0.00003 0.00000 -0.00008 -0.00012 0.04634 Y5 -0.79943 -0.00001 0.00000 -0.00014 -0.00011 -0.79954 Z5 -3.06501 0.00000 0.00000 0.00009 0.00012 -3.06489 X6 -3.57841 0.00000 0.00000 -0.00015 -0.00017 -3.57858 Y6 -3.11048 0.00000 0.00000 0.00020 0.00023 -3.11025 Z6 1.34236 -0.00001 0.00000 0.00009 0.00014 1.34249 X7 1.06767 0.00000 0.00000 0.00022 0.00020 1.06787 Y7 -3.16906 -0.00001 0.00000 -0.00017 -0.00014 -3.16920 Z7 1.72614 -0.00001 0.00000 -0.00119 -0.00117 1.72497 X8 -0.40667 0.00000 0.00000 0.00006 0.00000 -0.40667 Y8 -0.24742 0.00000 0.00000 -0.00025 -0.00022 -0.24764 Z8 -5.00770 -0.00001 0.00000 0.00001 0.00004 -5.00765 X9 2.59420 0.00000 0.00000 0.00039 0.00035 2.59455 Y9 2.33746 0.00000 0.00000 -0.00034 -0.00031 2.33715 Z9 -2.50864 0.00000 0.00000 -0.00006 -0.00005 -2.50869 X10 1.67525 -0.00002 0.00000 -0.00011 -0.00013 1.67512 Y10 0.71389 0.00001 0.00000 0.00014 0.00017 0.71406 Z10 0.99915 0.00000 0.00000 0.00006 0.00008 0.99922 X11 1.88923 0.00001 0.00000 -0.00039 -0.00040 1.88884 Y11 2.87063 -0.00002 0.00000 0.00015 0.00018 2.87080 Z11 2.68475 -0.00001 0.00000 0.00003 0.00005 2.68480 X12 0.08855 0.00000 0.00000 -0.00034 -0.00034 0.08820 Y12 3.90064 0.00000 0.00000 0.00040 0.00043 3.90107 Z12 2.98108 0.00000 0.00000 -0.00044 -0.00042 2.98066 X13 3.25420 0.00001 0.00000 -0.00003 -0.00004 3.25416 Y13 4.21864 0.00000 0.00000 0.00002 0.00005 4.21869 Z13 1.90161 0.00000 0.00000 0.00040 0.00041 1.90202 X14 2.59716 0.00000 0.00000 -0.00094 -0.00094 2.59622 Y14 2.25910 0.00000 0.00000 0.00018 0.00021 2.25930 Z14 4.53089 0.00001 0.00000 0.00027 0.00028 4.53117 X15 -3.57162 0.00000 0.00000 0.00027 0.00025 -3.57137 Y15 0.22216 0.00001 0.00000 0.00028 0.00031 0.22247 Z15 0.99362 0.00000 0.00000 0.00043 0.00047 0.99409 X16 -0.21992 0.00000 0.00000 0.00098 0.00098 -0.21894 Y16 -1.10561 0.00000 0.00000 -0.00097 -0.00094 -1.10655 Z16 4.00403 0.00000 0.00000 -0.00004 -0.00001 4.00402 X17 -0.56174 0.00000 0.00000 0.00041 0.00038 -0.56137 Y17 2.92374 0.00001 0.00000 0.00016 0.00019 2.92393 Z17 -1.55997 0.00000 0.00000 -0.00037 -0.00034 -1.56032 X18 1.56325 0.00000 0.00000 -0.00021 -0.00026 1.56299 Y18 -2.22244 0.00000 0.00000 -0.00033 -0.00030 -2.22274 Z18 -3.14235 0.00000 0.00000 0.00021 0.00022 -3.14213 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.249648D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H11N1O1|PCUSER|16-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N-Methylmolpholine||0,1|O,-1.1 606905471,-0.9996296117,-1.0715240368|C,-1.3089784394,-0.7991431305,0. 3332131973|C,0.0425688018,-0.7183999369,1.0426409117|C,0.5061156739,0. 7838426879,-0.8267873653|C,0.0245833964,-0.4230404446,-1.621932877|H,- 1.8936140548,-1.6459926316,0.7103451959|H,0.5649864067,-1.6769932458,0 .9134356848|H,-0.2152008425,-0.1309281388,-2.6499586233|H,1.3727900971 ,1.2369326404,-1.327513946|N,0.88650602,0.3777758828,0.5287266246|C,0. 9997400631,1.519070988,1.4207110277|H,0.0468565327,2.0641288808,1.5775 184504|H,1.7220482816,2.2324078134,1.0062906614|H,1.3743602027,1.19546 2828,2.3976411692|H,-1.8900204908,0.1175608387,0.5257993809|H,-0.11637 57454,-0.5850654194,2.1188435427|H,-0.2972617756,1.5471758893,-0.82550 31237|H,0.8272366513,-1.1760647246,-1.6628618368||Version=x86-Win32-G0 3RevB.04|State=1-A|HF=-327.0915209|RMSD=9.167e-009|RMSF=8.722e-006|Dip ole=0.1426285,0.3719517,0.37072|DipoleDeriv=-0.6872503,-0.1162689,0.22 52032,-0.1389472,-0.4333948,0.0328853,0.2517316,-0.0131811,-0.9029272, 0.3062638,-0.0157152,-0.0689173,-0.055455,0.3148825,0.1129032,-0.23493 6,0.0389024,0.7840751,0.2352974,0.0858399,-0.0731156,0.0822721,0.52376 88,-0.1204234,-0.0602492,-0.1245809,0.1238294,0.3087023,-0.1327605,0.0 841798,-0.1267865,0.1605205,-0.1958334,-0.0112546,-0.1796011,0.4862044 ,0.6780213,0.0605226,-0.3126705,0.0986954,0.382237,-0.1255913,-0.13296 18,-0.0614598,0.4458608,-0.0433425,-0.1086049,0.0485606,-0.1174009,-0. 0930848,0.0588657,0.0507174,0.0357561,-0.0353037,-0.053321,0.04784,-0. 004157,0.0385616,-0.1966844,0.0156759,0.0114066,-0.025976,0.0464925,0. 0010966,-0.0127793,-0.0416773,-0.0072522,0.0180616,0.0631663,-0.011718 8,0.0363572,-0.1817779,-0.1019835,-0.0900987,0.0869771,-0.0753694,-0.0 148917,0.0879309,0.0566852,0.0423859,-0.0468446,-0.5319818,-0.0535581, 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 04:37:56 2010.