Entering Gaussian System, Link 0=g03 Input=c00032.gjf Output=c00032.log Initial command: l1.exe .\gxx.inp c00032.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1492. 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 18-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; -------- p-Cresol -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70901 -1.25612 -0.00028 C 0.68941 -1.22864 -0.00026 C 1.36059 -0.00677 0.0001 C 0.666 1.20944 0.0004 C -0.73429 1.1562 0.00045 C -1.42247 -0.0551 0.00009 H 1.25287 -2.1607 -0.00042 H 2.44871 -0.00377 0.00019 H -1.30177 2.08424 0.0008 H -2.50766 -0.08762 0.0002 O -1.42788 -2.42286 -0.00057 H -0.80967 -3.16976 -0.00069 C 1.40512 2.52842 0.0002 H 0.70872 3.37307 0.00651 H 2.05477 2.62878 0.87894 H 2.04493 2.63405 -0.88517 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 6 0 -0.709010 -1.256117 -0.000284 2 6 0 0.689412 -1.228644 -0.000256 3 6 0 1.360594 -0.006766 0.000102 4 6 0 0.665996 1.209442 0.000399 5 6 0 -0.734290 1.156197 0.000449 6 6 0 -1.422469 -0.055098 0.000094 7 1 0 1.252866 -2.160701 -0.000418 8 1 0 2.448710 -0.003772 0.000193 9 1 0 -1.301766 2.084238 0.000798 10 1 0 -2.507661 -0.087625 0.000196 11 8 0 -1.427879 -2.422858 -0.000571 12 1 0 -0.809670 -3.169758 -0.000693 13 6 0 1.405122 2.528417 0.000198 14 1 0 0.708722 3.373066 0.006513 15 1 0 2.054768 2.628779 0.878939 16 1 0 2.044932 2.634050 -0.885172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398692 0.000000 3 C 2.417466 1.394085 0.000000 4 C 2.823052 2.438198 1.400581 0.000000 5 C 2.412446 2.777480 2.396043 1.401298 0.000000 6 C 1.396950 2.416041 2.783483 2.441465 1.393136 7 H 2.160378 1.089133 2.156628 3.420860 3.866601 8 H 3.396994 2.143698 1.088120 2.156376 3.387775 9 H 3.392540 3.865227 3.385330 2.153452 1.087791 10 H 2.144882 3.394584 3.869100 3.428481 2.166088 11 O 1.370423 2.430858 3.689592 4.192603 3.645642 12 H 1.916286 2.452584 3.835957 4.621145 4.326611 13 C 4.335003 3.824624 2.535574 1.511953 2.541667 14 H 4.841420 4.601756 3.442128 2.164055 2.645152 15 H 4.848084 4.185318 2.863621 2.171414 3.274001 16 H 4.847744 4.188188 2.868089 2.171453 3.269931 6 7 8 9 10 6 C 0.000000 7 H 3.404554 0.000000 8 H 3.871520 2.466250 0.000000 9 H 2.142738 4.954357 4.292535 0.000000 10 H 1.085679 4.294090 4.957081 2.484184 0.000000 11 O 2.367766 2.693533 4.569456 4.508860 2.572789 12 H 3.174370 2.296138 4.543183 5.276990 3.518908 13 C 3.830121 4.691590 2.738806 2.743089 4.706755 14 H 4.036623 5.560461 3.798768 2.388131 4.724568 15 H 4.479592 4.935123 2.803161 3.511976 5.382081 16 H 4.476392 4.939615 2.811585 3.505371 5.377499 11 12 13 14 15 11 O 0.000000 12 H 0.969557 0.000000 13 C 5.704474 6.113469 0.000000 14 H 6.177205 6.716704 1.094735 0.000000 15 H 6.198500 6.527004 1.097405 1.768313 0.000000 16 H 6.198005 6.528035 1.097450 1.768249 1.764147 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 6 0 1.442281 0.018702 0.000284 2 6 0 0.746639 -1.194732 0.000256 3 6 0 -0.647444 -1.196695 -0.000102 4 6 0 -1.380684 -0.003386 -0.000399 5 6 0 -0.661542 1.199306 -0.000449 6 6 0 0.731421 1.221261 -0.000094 7 1 0 1.293615 -2.136554 0.000418 8 1 0 -1.172600 -2.149699 -0.000193 9 1 0 -1.203062 2.142728 -0.000798 10 1 0 1.281078 2.157518 -0.000196 11 8 0 2.810901 0.088971 0.000571 12 1 0 3.169171 -0.811964 0.000693 13 6 0 -2.892564 -0.018318 -0.000198 14 1 0 -3.299026 0.998143 -0.006513 15 1 0 -3.292566 -0.539960 -0.878939 16 1 0 -3.292467 -0.528802 0.885172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4952117 1.4508139 1.1560179 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.725516598304 0.035341647975 0.000536043452 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 C1 Shell 2 SP 3 bf 2 - 5 2.725516598304 0.035341647975 0.000536043452 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 C1 Shell 3 SP 1 bf 6 - 9 2.725516598304 0.035341647975 0.000536043452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.725516598304 0.035341647975 0.000536043452 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.410943902603 -2.257716774596 0.000483187472 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 1.410943902603 -2.257716774596 0.000483187472 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 1.410943902603 -2.257716774596 0.000483187472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.410943902603 -2.257716774596 0.000483187472 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.223491509903 -2.261425661554 -0.000192546865 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.223491509903 -2.261425661554 -0.000192546865 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.223491509903 -2.261425661554 -0.000192546865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.223491509903 -2.261425661554 -0.000192546865 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.609114897546 -0.006399470482 -0.000753277553 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 -2.609114897546 -0.006399470482 -0.000753277553 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 -2.609114897546 -0.006399470482 -0.000753277553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.609114897546 -0.006399470482 -0.000753277553 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.250132262678 2.266360673817 -0.000847841527 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.250132262678 2.266360673817 -0.000847841527 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.250132262678 2.266360673817 -0.000847841527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.250132262678 2.266360673817 -0.000847841527 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.382185553138 2.307848582671 -0.000177079834 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 C6 Shell 22 SP 3 bf 77 - 80 1.382185553138 2.307848582671 -0.000177079834 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 C6 Shell 23 SP 1 bf 81 - 84 1.382185553138 2.307848582671 -0.000177079834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.382185553138 2.307848582671 -0.000177079834 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.444577432865 -4.037502808181 0.000790283994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.444577432865 -4.037502808181 0.000790283994 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.215893153735 -4.062342447817 -0.000364488303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.215893153735 -4.062342447817 -0.000364488303 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.273458551352 4.049168492976 -0.001508731139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.273458551352 4.049168492976 -0.001508731139 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.420886136423 4.077117341797 -0.000370554342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.420886136423 4.077117341797 -0.000370554342 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 5.311833120431 0.168130757879 0.001078089341 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 O11 Shell 34 SP 3 bf 100 - 103 5.311833120431 0.168130757879 0.001078089341 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 O11 Shell 35 SP 1 bf 104 - 107 5.311833120431 0.168130757879 0.001078089341 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 5.311833120431 0.168130757879 0.001078089341 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.988864756045 -1.534389632120 0.001309749526 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 5.988864756045 -1.534389632120 0.001309749526 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 -5.466153526993 -0.034616531172 -0.000373959459 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 C13 Shell 40 SP 3 bf 117 - 120 -5.466153526993 -0.034616531172 -0.000373959459 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 C13 Shell 41 SP 1 bf 121 - 124 -5.466153526993 -0.034616531172 -0.000373959459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 -5.466153526993 -0.034616531172 -0.000373959459 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -6.234256219193 1.886216610118 -0.012306859404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -6.234256219193 1.886216610118 -0.012306859404 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -6.222048174863 -1.020377274617 -1.660954398444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -6.222048174863 -1.020377274617 -1.660954398444 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -6.221860331185 -0.999291145148 1.672733129269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -6.221860331185 -0.999291145148 1.672733129269 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 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) (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) (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) = -346.782148443 A.U. after 14 cycles Convg = 0.7228D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 33 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 277 with in-core refinement. Isotropic polarizability for W= 0.000000 71.94 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17453 -10.24356 -10.18704 -10.18660 -10.18581 Alpha occ. eigenvalues -- -10.18418 -10.17980 -10.17953 -1.05395 -0.84655 Alpha occ. eigenvalues -- -0.75994 -0.74200 -0.67683 -0.61633 -0.58385 Alpha occ. eigenvalues -- -0.53857 -0.47848 -0.45999 -0.43251 -0.41708 Alpha occ. eigenvalues -- -0.41543 -0.39560 -0.39552 -0.36755 -0.35027 Alpha occ. eigenvalues -- -0.33183 -0.31917 -0.24662 -0.21091 Alpha virt. eigenvalues -- 0.00232 0.01960 0.07032 0.09765 0.12548 Alpha virt. eigenvalues -- 0.13888 0.15336 0.16726 0.18451 0.19750 Alpha virt. eigenvalues -- 0.20577 0.23571 0.25519 0.31554 0.33799 Alpha virt. eigenvalues -- 0.34987 0.36256 0.49340 0.50069 0.52150 Alpha virt. eigenvalues -- 0.53456 0.54494 0.55877 0.58108 0.59913 Alpha virt. eigenvalues -- 0.60407 0.62221 0.62695 0.65198 0.65737 Alpha virt. eigenvalues -- 0.67835 0.71454 0.72365 0.74756 0.76384 Alpha virt. eigenvalues -- 0.78250 0.83194 0.83964 0.86862 0.88381 Alpha virt. eigenvalues -- 0.89758 0.90386 0.92200 0.94637 0.96180 Alpha virt. eigenvalues -- 0.96467 0.99873 1.01497 1.05739 1.11466 Alpha virt. eigenvalues -- 1.17104 1.18735 1.21013 1.24793 1.25254 Alpha virt. eigenvalues -- 1.34331 1.35975 1.40812 1.45612 1.46148 Alpha virt. eigenvalues -- 1.46963 1.47170 1.52011 1.70145 1.73671 Alpha virt. eigenvalues -- 1.77982 1.80039 1.83488 1.87236 1.88118 Alpha virt. eigenvalues -- 1.91062 1.94226 1.94577 1.98133 2.00509 Alpha virt. eigenvalues -- 2.06605 2.11268 2.13527 2.15166 2.18480 Alpha virt. eigenvalues -- 2.26807 2.31152 2.31710 2.32171 2.33384 Alpha virt. eigenvalues -- 2.40473 2.41097 2.50520 2.57510 2.59814 Alpha virt. eigenvalues -- 2.65665 2.66554 2.74511 2.78725 2.85750 Alpha virt. eigenvalues -- 2.89131 2.96519 3.12034 3.42003 3.94165 Alpha virt. eigenvalues -- 4.09580 4.11849 4.17231 4.26627 4.33615 Alpha virt. eigenvalues -- 4.46828 4.74687 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17453 -10.24356 -10.18704 -10.18660 -10.18581 1 1 C 1S -0.00004 0.99294 -0.00066 -0.00451 0.00179 2 2S 0.00015 0.04935 -0.00030 -0.00073 0.00049 3 2PX 0.00043 0.00086 0.00004 0.00016 -0.00005 4 2PY 0.00008 0.00000 0.00005 0.00029 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00019 -0.02001 0.00309 0.00618 -0.00816 7 3PX -0.00432 0.01126 -0.00194 -0.00260 0.00398 8 3PY -0.00085 0.00066 -0.00018 -0.00228 0.00174 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00833 -0.00006 -0.00022 0.00013 11 4YY -0.00001 -0.00899 -0.00005 -0.00039 0.00022 12 4ZZ -0.00008 -0.00934 -0.00009 -0.00013 0.00012 13 4XY 0.00005 0.00007 -0.00001 -0.00005 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00439 0.13574 0.91541 -0.35951 17 2S 0.00023 -0.00063 0.00672 0.04583 -0.01875 18 2PX -0.00007 -0.00006 0.00011 0.00010 0.00033 19 2PY -0.00003 -0.00031 0.00001 0.00020 -0.00014 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 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-0.03272 62 2S 0.00004 0.00019 0.00379 -0.00131 -0.00137 63 2PX 0.00005 -0.00011 0.00015 -0.00005 -0.00001 64 2PY -0.00003 0.00004 0.00031 -0.00004 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00089 -0.00747 0.00566 0.00057 -0.00619 67 3PX 0.00009 -0.00237 -0.00045 0.00094 -0.00205 68 3PY -0.00036 0.00322 -0.00297 -0.00006 0.00302 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 0.00007 -0.00108 0.00031 0.00040 71 4YY 0.00002 0.00001 -0.00116 0.00034 0.00047 72 4ZZ 0.00004 0.00003 -0.00102 0.00023 0.00041 73 4XY 0.00002 -0.00003 -0.00010 0.00004 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00394 0.00306 -0.00133 -0.00190 77 2S 0.00014 -0.00065 0.00016 -0.00010 -0.00032 78 2PX 0.00002 -0.00006 0.00005 -0.00002 0.00000 79 2PY -0.00001 0.00028 0.00001 0.00004 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00091 0.01217 -0.00223 -0.00154 0.00508 82 3PX 0.00078 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0.00002 0.00000 -0.00002 0.00002 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.01409 -0.00584 0.00079 0.00053 -0.00065 105 3PX -0.00125 0.00275 -0.00022 -0.00015 0.00001 106 3PY 0.00022 0.00008 0.00000 0.00022 -0.00025 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00817 -0.00048 -0.00005 0.00002 0.00003 109 4YY -0.00830 0.00066 -0.00006 -0.00002 0.00002 110 4ZZ -0.00822 0.00083 -0.00008 -0.00008 0.00001 111 4XY -0.00002 -0.00003 0.00001 0.00001 0.00003 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 0.00041 0.00017 -0.00001 0.00001 -0.00004 115 2S -0.00102 -0.00031 0.00008 0.00009 0.00001 116 13 C 1S 0.00000 0.00000 0.01553 -0.00401 -0.00418 117 2S 0.00002 -0.00005 0.00065 -0.00028 -0.00025 118 2PX -0.00002 0.00008 -0.00028 0.00004 0.00010 119 2PY 0.00001 0.00000 -0.00007 0.00003 0.00002 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00040 0.00171 0.00224 -0.00036 0.00091 122 3PX -0.00016 0.00062 0.00145 -0.00015 0.00036 123 3PY -0.00007 0.00009 0.00057 -0.00034 0.00027 124 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4XX -0.00001 0.00002 -0.00060 0.00016 0.00022 126 4YY 0.00000 0.00000 -0.00024 0.00004 0.00012 127 4ZZ 0.00001 0.00000 -0.00019 0.00002 0.00004 128 4XY 0.00000 0.00000 0.00001 -0.00003 0.00003 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00002 -0.00003 -0.00009 0.00002 -0.00001 132 2S 0.00004 -0.00010 -0.00029 0.00020 0.00001 133 15 H 1S 0.00000 -0.00002 -0.00014 0.00000 0.00001 134 2S 0.00000 -0.00001 0.00046 -0.00012 0.00003 135 16 H 1S 0.00000 -0.00002 -0.00015 0.00000 0.00001 136 2S 0.00000 -0.00001 0.00046 -0.00012 0.00003 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18418 -10.17980 -10.17953 -1.05395 -0.84655 1 1 C 1S -0.00025 0.00000 -0.00444 -0.08145 -0.07137 2 2S 0.00010 0.00004 -0.00087 0.15313 0.14082 3 2PX 0.00003 0.00000 0.00018 0.11422 -0.08936 4 2PY 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0.00000 0.00001 0.00000 25 4XX -0.00001 0.00004 0.00004 0.00195 0.00303 26 4YY -0.00001 -0.00002 0.00011 0.00219 0.00236 27 4ZZ -0.00008 -0.00008 0.00002 -0.00171 -0.00978 28 4XY 0.00000 -0.00001 0.00003 0.00385 -0.00085 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01442 0.00090 0.00038 -0.00324 -0.09720 32 2S 0.00084 0.00000 -0.00020 0.00533 0.18504 33 2PX 0.00001 0.00011 -0.00003 0.00466 0.02233 34 2PY -0.00001 0.00002 -0.00002 0.00225 0.05425 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00499 -0.00105 0.00383 0.03887 0.12702 37 3PX -0.00160 -0.00150 0.00144 0.01556 0.00444 38 3PY -0.00233 0.00026 0.00189 0.00314 0.01104 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 4XX -0.00006 -0.00005 -0.00001 0.00086 0.00314 41 4YY -0.00001 0.00013 -0.00002 -0.00009 0.00349 42 4ZZ -0.00010 -0.00005 -0.00009 -0.00042 -0.01114 43 4XY -0.00004 -0.00002 -0.00001 0.00021 -0.00064 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00202 112 4XZ 0.00000 0.00075 113 4YZ 0.00000 0.00000 0.00147 114 12 H 1S 0.00089 0.00000 0.00000 0.19701 115 2S 0.00006 0.00000 0.00000 0.06039 0.05737 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 C 1S 2.05051 117 2S -0.01150 0.29869 118 2PX 0.00000 0.00000 0.38658 119 2PY 0.00000 0.00000 0.00000 0.40764 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.40343 121 3S -0.03416 0.23488 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.11593 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.11250 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.10794 125 4XX -0.00132 -0.00294 0.00000 0.00000 0.00000 126 4YY -0.00148 0.00032 0.00000 0.00000 0.00000 127 4ZZ -0.00147 0.00010 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00170 0.02778 0.01274 0.08497 0.00000 132 2S -0.00064 0.01151 0.00851 0.05164 0.00000 133 15 H 1S -0.00167 0.02738 0.01203 0.02205 0.06250 134 2S -0.00066 0.01179 0.00723 0.01362 0.03940 135 16 H 1S -0.00166 0.02737 0.01202 0.02111 0.06343 136 2S -0.00066 0.01179 0.00721 0.01304 0.03999 121 122 123 124 125 121 3S 0.32898 122 3PX 0.00000 0.11216 123 3PY 0.00000 0.00000 0.09676 124 3PZ 0.00000 0.00000 0.00000 0.09031 125 4XX -0.00039 0.00000 0.00000 0.00000 0.00110 126 4YY -0.00042 0.00000 0.00000 0.00000 -0.00013 127 4ZZ -0.00038 0.00000 0.00000 0.00000 -0.00012 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.03137 0.00927 0.05667 0.00000 -0.00080 132 2S 0.00218 0.00997 0.05287 0.00000 -0.00135 133 15 H 1S 0.03010 0.00897 0.01536 0.04103 -0.00082 134 2S 0.00440 0.00850 0.01473 0.03948 -0.00131 135 16 H 1S 0.03009 0.00896 0.01472 0.04167 -0.00082 136 2S 0.00442 0.00849 0.01413 0.04010 -0.00131 126 127 128 129 130 126 4YY 0.00115 127 4ZZ -0.00004 0.00112 128 4XY 0.00000 0.00000 0.00087 129 4XZ 0.00000 0.00000 0.00000 0.00104 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 131 14 H 1S 0.00527 -0.00081 0.00197 0.00000 0.00000 132 2S 0.00456 -0.00210 0.00044 0.00000 0.00000 133 15 H 1S -0.00029 0.00255 0.00049 0.00148 0.00226 134 2S -0.00061 0.00250 0.00011 0.00036 0.00049 135 16 H 1S -0.00033 0.00265 0.00047 0.00150 0.00220 136 2S -0.00069 0.00258 0.00011 0.00037 0.00047 131 132 133 134 135 131 14 H 1S 0.21229 132 2S 0.10562 0.13630 133 15 H 1S -0.00041 -0.00578 0.21167 134 2S -0.00614 -0.01582 0.10737 0.14200 135 16 H 1S -0.00041 -0.00579 -0.00043 -0.00683 0.21167 136 2S -0.00615 -0.01586 -0.00684 -0.02058 0.10738 136 136 2S 0.14205 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.71818 3 2PX 0.63155 4 2PY 0.80299 5 2PZ 0.58891 6 3S 0.38935 7 3PX 0.03846 8 3PY 0.09413 9 3PZ 0.36909 10 4XX 0.01079 11 4YY 0.00224 12 4ZZ -0.02620 13 4XY 0.02000 14 4XZ 0.01572 15 4YZ 0.00679 16 2 C 1S 1.99185 17 2S 0.70336 18 2PX 0.75708 19 2PY 0.73287 20 2PZ 0.60716 21 3S 0.49774 22 3PX 0.23685 23 3PY 0.18307 24 3PZ 0.47252 25 4XX 0.00327 26 4YY 0.00857 27 4ZZ -0.02471 28 4XY 0.01412 29 4XZ 0.00514 30 4YZ 0.00300 31 3 C 1S 1.99190 32 2S 0.70906 33 2PX 0.75519 34 2PY 0.75131 35 2PZ 0.56947 36 3S 0.53885 37 3PX 0.20046 38 3PY 0.22728 39 3PZ 0.42995 40 4XX 0.00287 41 4YY 0.00988 42 4ZZ -0.02476 43 4XY 0.01317 44 4XZ 0.00595 45 4YZ 0.00302 46 4 C 1S 1.99189 47 2S 0.71012 48 2PX 0.73212 49 2PY 0.75907 50 2PZ 0.58407 51 3S 0.44805 52 3PX 0.09423 53 3PY 0.09781 54 3PZ 0.40011 55 4XX 0.00305 56 4YY 0.00051 57 4ZZ -0.02329 58 4XY 0.01439 59 4XZ 0.00553 60 4YZ 0.00581 61 5 C 1S 1.99192 62 2S 0.71049 63 2PX 0.75887 64 2PY 0.74897 65 2PZ 0.56508 66 3S 0.53258 67 3PX 0.20512 68 3PY 0.23066 69 3PZ 0.43572 70 4XX 0.00289 71 4YY 0.00939 72 4ZZ -0.02474 73 4XY 0.01361 74 4XZ 0.00587 75 4YZ 0.00308 76 6 C 1S 1.99185 77 2S 0.70603 78 2PX 0.76058 79 2PY 0.74270 80 2PZ 0.59459 81 3S 0.51253 82 3PX 0.19391 83 3PY 0.19517 84 3PZ 0.44971 85 4XX 0.00326 86 4YY 0.00798 87 4ZZ -0.02438 88 4XY 0.01398 89 4XZ 0.00501 90 4YZ 0.00300 91 7 H 1S 0.53286 92 2S 0.35152 93 8 H 1S 0.53369 94 2S 0.34395 95 9 H 1S 0.53425 96 2S 0.34287 97 10 H 1S 0.52998 98 2S 0.33300 99 11 O 1S 1.99227 100 2S 0.89880 101 2PX 0.86427 102 2PY 0.94403 103 2PZ 1.12210 104 3S 1.00656 105 3PX 0.49356 106 3PY 0.55749 107 3PZ 0.74120 108 4XX 0.00974 109 4YY 0.01630 110 4ZZ -0.01392 111 4XY 0.00712 112 4XZ 0.00426 113 4YZ 0.00160 114 12 H 1S 0.47607 115 2S 0.11848 116 13 C 1S 1.99187 117 2S 0.67634 118 2PX 0.69598 119 2PY 0.72293 120 2PZ 0.71721 121 3S 0.64335 122 3PX 0.31707 123 3PY 0.37317 124 3PZ 0.36321 125 4XX -0.00112 126 4YY 0.00526 127 4ZZ 0.00444 128 4XY 0.00664 129 4XZ 0.00765 130 4YZ 0.00635 131 14 H 1S 0.52700 132 2S 0.31982 133 15 H 1S 0.52445 134 2S 0.31682 135 16 H 1S 0.52441 136 2S 0.31673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484590 0.501358 -0.006226 -0.032677 -0.016270 0.548456 2 C 0.501358 5.102594 0.475559 -0.026025 -0.046473 -0.067203 3 C -0.006226 0.475559 4.975749 0.546812 -0.023636 -0.045619 4 C -0.032677 -0.026025 0.546812 4.618282 0.558542 -0.029142 5 C -0.016270 -0.046473 -0.023636 0.558542 4.938932 0.512254 6 C 0.548456 -0.067203 -0.045619 -0.029142 0.512254 4.969451 7 H -0.046281 0.342466 -0.032716 0.003403 0.000711 0.005102 8 H 0.003470 -0.040866 0.353554 -0.046599 0.005992 0.000545 9 H 0.004576 0.000394 0.006788 -0.041677 0.352512 -0.046216 10 H -0.037054 0.006745 0.000295 0.003973 -0.039497 0.345304 11 O 0.281497 -0.058941 0.004383 0.000298 0.002813 -0.050626 12 H -0.031828 -0.004505 0.000605 -0.000039 -0.000164 0.006225 13 C 0.000341 0.006959 -0.069889 0.352497 -0.054718 0.007609 14 H 0.000001 -0.000170 0.003584 -0.028964 -0.002711 0.000148 15 H 0.000030 -0.000003 -0.002826 -0.027620 0.000644 -0.000182 16 H 0.000030 -0.000007 -0.002820 -0.027601 0.000583 -0.000182 7 8 9 10 11 12 1 C -0.046281 0.003470 0.004576 -0.037054 0.281497 -0.031828 2 C 0.342466 -0.040866 0.000394 0.006745 -0.058941 -0.004505 3 C -0.032716 0.353554 0.006788 0.000295 0.004383 0.000605 4 C 0.003403 -0.046599 -0.041677 0.003973 0.000298 -0.000039 5 C 0.000711 0.005992 0.352512 -0.039497 0.002813 -0.000164 6 C 0.005102 0.000545 -0.046216 0.345304 -0.050626 0.006225 7 H 0.616379 -0.006137 0.000016 -0.000189 -0.005495 0.007294 8 H -0.006137 0.612184 -0.000202 0.000018 -0.000057 -0.000014 9 H 0.000016 -0.000202 0.610747 -0.006232 -0.000060 0.000006 10 H -0.000189 0.000018 -0.006232 0.591397 -0.001283 -0.000329 11 O -0.005495 -0.000057 -0.000060 -0.001283 8.230699 0.242132 12 H 0.007294 -0.000014 0.000006 -0.000329 0.242132 0.375165 13 C -0.000177 -0.008325 -0.010864 -0.000158 0.000000 -0.000001 14 H 0.000003 0.000008 0.007093 -0.000009 0.000000 0.000000 15 H -0.000002 0.002064 0.000114 0.000002 0.000000 0.000000 16 H -0.000001 0.002008 0.000118 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000341 0.000001 0.000030 0.000030 2 C 0.006959 -0.000170 -0.000003 -0.000007 3 C -0.069889 0.003584 -0.002826 -0.002820 4 C 0.352497 -0.028964 -0.027620 -0.027601 5 C -0.054718 -0.002711 0.000644 0.000583 6 C 0.007609 0.000148 -0.000182 -0.000182 7 H -0.000177 0.000003 -0.000002 -0.000001 8 H -0.008325 0.000008 0.002064 0.002008 9 H -0.010864 0.007093 0.000114 0.000118 10 H -0.000158 -0.000009 0.000002 0.000002 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.215862 0.364333 0.363455 0.363418 14 H 0.364333 0.559839 -0.028137 -0.028197 15 H 0.363455 -0.028137 0.568414 -0.034685 16 H 0.363418 -0.028197 -0.034685 0.568476 Mulliken atomic charges: 1 1 C 0.345986 2 C -0.191883 3 C -0.183598 4 C 0.176538 5 C -0.189515 6 C -0.155924 7 H 0.115623 8 H 0.122357 9 H 0.122885 10 H 0.137014 11 O -0.645360 12 H 0.405452 13 C -0.530343 14 H 0.153180 15 H 0.158731 16 H 0.158857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345986 2 C -0.076260 3 C -0.061241 4 C 0.176538 5 C -0.066630 6 C -0.018911 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239908 12 H 0.000000 13 C -0.059575 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.552068 2 C -0.128996 3 C 0.033539 4 C -0.034304 5 C 0.040319 6 C -0.111197 7 H 0.004145 8 H 0.012817 9 H 0.012277 10 H 0.035461 11 O -0.715110 12 H 0.280705 13 C 0.115971 14 H -0.016919 15 H -0.040205 16 H -0.040572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.552068 2 C -0.124851 3 C 0.046356 4 C -0.034304 5 C 0.052596 6 C -0.075736 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.434406 12 H 0.000000 13 C 0.018275 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.3208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2426 Y= -1.3989 Z= 0.0005 Tot= 1.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1103 YY= -42.0261 ZZ= -49.9758 XY= -5.0054 XZ= 0.0003 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9271 YY= 3.0113 ZZ= -4.9384 XY= -5.0054 XZ= 0.0003 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4781 YYY= 0.0727 ZZZ= 0.0137 XYY= 8.0097 XXY= -17.4719 XXZ= 0.0051 XZZ= 2.9934 YZZ= -0.5974 YYZ= -0.0088 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.8267 YYYY= -288.3526 ZZZZ= -56.3560 XXXY= -58.6663 XXXZ= -0.0566 YYYX= -4.9182 YYYZ= 0.0127 ZZZX= -0.1019 ZZZY= 0.0200 XXYY= -185.8043 XXZZ= -168.3840 YYZZ= -66.5060 XXYZ= -0.0082 YYXZ= 0.0158 ZZXY= 1.1546 N-N= 3.416359181148D+02 E-N=-1.489177134185D+03 KE= 3.434832488575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17453 29.02599 2 (A)--O -10.24356 15.88478 3 (A)--O -10.18704 15.87776 4 (A)--O -10.18660 15.87714 5 (A)--O -10.18581 15.88607 6 (A)--O -10.18418 15.88099 7 (A)--O -10.17980 15.88214 8 (A)--O -10.17953 15.88030 9 (A)--O -1.05395 2.54306 10 (A)--O -0.84655 1.52444 11 (A)--O -0.75994 1.57928 12 (A)--O -0.74200 1.59123 13 (A)--O -0.67683 1.59515 14 (A)--O -0.61633 1.47088 15 (A)--O -0.58385 1.61165 16 (A)--O -0.53857 1.47480 17 (A)--O -0.47848 1.37984 18 (A)--O -0.45999 1.40420 19 (A)--O -0.43251 1.36783 20 (A)--O -0.41708 1.21834 21 (A)--O -0.41543 0.97538 22 (A)--O -0.39560 1.46316 23 (A)--O -0.39552 1.56244 24 (A)--O -0.36755 1.61855 25 (A)--O -0.35027 1.56768 26 (A)--O -0.33183 1.54129 27 (A)--O -0.31917 1.42700 28 (A)--O -0.24662 1.11862 29 (A)--O -0.21091 1.51163 30 (A)--V 0.00232 1.33567 31 (A)--V 0.01960 1.54826 32 (A)--V 0.07032 1.25911 33 (A)--V 0.09765 1.04684 34 (A)--V 0.12548 1.05498 35 (A)--V 0.13888 0.97833 36 (A)--V 0.15336 1.40745 37 (A)--V 0.16726 1.00034 38 (A)--V 0.18451 1.14551 39 (A)--V 0.19750 1.21219 40 (A)--V 0.20577 1.35715 41 (A)--V 0.23571 1.84510 42 (A)--V 0.25519 2.27148 43 (A)--V 0.31554 1.50760 44 (A)--V 0.33799 1.71086 45 (A)--V 0.34987 1.82594 46 (A)--V 0.36256 1.76623 47 (A)--V 0.49340 2.00199 48 (A)--V 0.50069 2.29995 49 (A)--V 0.52150 1.93196 50 (A)--V 0.53456 1.98635 51 (A)--V 0.54494 1.70026 52 (A)--V 0.55877 1.87555 53 (A)--V 0.58108 2.27152 54 (A)--V 0.59913 2.10481 55 (A)--V 0.60407 2.03868 56 (A)--V 0.62221 2.69593 57 (A)--V 0.62695 1.92438 58 (A)--V 0.65198 2.16649 59 (A)--V 0.65737 2.47823 60 (A)--V 0.67835 2.18275 61 (A)--V 0.71454 2.17901 62 (A)--V 0.72365 2.11424 63 (A)--V 0.74756 2.39782 64 (A)--V 0.76384 2.68544 65 (A)--V 0.78250 2.29591 66 (A)--V 0.83194 2.90722 67 (A)--V 0.83964 2.77093 68 (A)--V 0.86862 2.58960 69 (A)--V 0.88381 2.51971 70 (A)--V 0.89758 2.69766 71 (A)--V 0.90386 2.76650 72 (A)--V 0.92200 2.56636 73 (A)--V 0.94637 2.46273 74 (A)--V 0.96180 3.40096 75 (A)--V 0.96467 2.73282 76 (A)--V 0.99873 2.53989 77 (A)--V 1.01497 2.55150 78 (A)--V 1.05739 2.69133 79 (A)--V 1.11466 2.27222 80 (A)--V 1.17104 2.38790 81 (A)--V 1.18735 2.41712 82 (A)--V 1.21013 2.42840 83 (A)--V 1.24793 2.77621 84 (A)--V 1.25254 2.39156 85 (A)--V 1.34331 2.53644 86 (A)--V 1.35975 2.48199 87 (A)--V 1.40812 2.56675 88 (A)--V 1.45612 2.58948 89 (A)--V 1.46148 2.62736 90 (A)--V 1.46963 2.70374 91 (A)--V 1.47170 2.64492 92 (A)--V 1.52011 2.69350 93 (A)--V 1.70145 2.96259 94 (A)--V 1.73671 2.82018 95 (A)--V 1.77982 3.13565 96 (A)--V 1.80039 3.13788 97 (A)--V 1.83488 3.23536 98 (A)--V 1.87236 3.19917 99 (A)--V 1.88118 3.02958 100 (A)--V 1.91062 3.12787 101 (A)--V 1.94226 3.26620 102 (A)--V 1.94577 3.31912 103 (A)--V 1.98133 3.49681 104 (A)--V 2.00509 3.19467 105 (A)--V 2.06605 3.69165 106 (A)--V 2.11268 3.51028 107 (A)--V 2.13527 3.34007 108 (A)--V 2.15166 3.59955 109 (A)--V 2.18480 3.45882 110 (A)--V 2.26807 3.74505 111 (A)--V 2.31152 3.55940 112 (A)--V 2.31710 3.78501 113 (A)--V 2.32171 3.58323 114 (A)--V 2.33384 3.74312 115 (A)--V 2.40473 3.85341 116 (A)--V 2.41097 3.69414 117 (A)--V 2.50520 3.74902 118 (A)--V 2.57510 4.22950 119 (A)--V 2.59814 4.03070 120 (A)--V 2.65665 4.51936 121 (A)--V 2.66554 3.94500 122 (A)--V 2.74511 4.54428 123 (A)--V 2.78725 4.54075 124 (A)--V 2.85750 4.54385 125 (A)--V 2.89131 4.63162 126 (A)--V 2.96519 4.71158 127 (A)--V 3.12034 5.00099 128 (A)--V 3.42003 5.27207 129 (A)--V 3.94165 10.68179 130 (A)--V 4.09580 10.20290 131 (A)--V 4.11849 10.19829 132 (A)--V 4.17231 10.37384 133 (A)--V 4.26627 10.23722 134 (A)--V 4.33615 10.17129 135 (A)--V 4.46828 10.27034 136 (A)--V 4.74687 10.51764 Total kinetic energy from orbitals= 3.434832488575D+02 Exact polarizability: 101.915 -1.076 81.278 0.004 -0.007 32.639 Approx polarizability: 156.127 0.281 136.877 0.011 -0.013 47.972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160397 -0.000039656 0.000000400 2 6 0.000118429 0.000007273 -0.000000439 3 6 -0.000001841 -0.000067572 0.000001605 4 6 -0.000176693 0.000079721 0.000000626 5 6 0.000286464 0.000189868 -0.000001491 6 6 -0.000149240 -0.000320115 -0.000000736 7 1 -0.000054417 0.000007219 -0.000000052 8 1 -0.000018721 0.000023466 -0.000000146 9 1 -0.000008822 -0.000012554 0.000000340 10 1 0.000050120 0.000058699 0.000000008 11 8 0.000102852 0.000153714 0.000000956 12 1 0.000010190 -0.000100854 -0.000000740 13 6 -0.000052351 -0.000057611 0.000000503 14 1 0.000031198 0.000014554 0.000000944 15 1 0.000012163 0.000031474 0.000011061 16 1 0.000011065 0.000032375 -0.000012838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320115 RMS 0.000090234 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000160( 1) -0.000040( 17) 0.000000( 33) 2 C 0.000118( 2) 0.000007( 18) 0.000000( 34) 3 C -0.000002( 3) -0.000068( 19) 0.000002( 35) 4 C -0.000177( 4) 0.000080( 20) 0.000001( 36) 5 C 0.000286( 5) 0.000190( 21) -0.000001( 37) 6 C -0.000149( 6) -0.000320( 22) -0.000001( 38) 7 H -0.000054( 7) 0.000007( 23) 0.000000( 39) 8 H -0.000019( 8) 0.000023( 24) 0.000000( 40) 9 H -0.000009( 9) -0.000013( 25) 0.000000( 41) 10 H 0.000050( 10) 0.000059( 26) 0.000000( 42) 11 O 0.000103( 11) 0.000154( 27) 0.000001( 43) 12 H 0.000010( 12) -0.000101( 28) -0.000001( 44) 13 C -0.000052( 13) -0.000058( 29) 0.000001( 45) 14 H 0.000031( 14) 0.000015( 30) 0.000001( 46) 15 H 0.000012( 15) 0.000031( 31) 0.000011( 47) 16 H 0.000011( 16) 0.000032( 32) -0.000013( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000320115 RMS 0.000090234 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.782510620 A.U. after 10 cycles Convg = 0.4659D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17892 -10.24465 -10.18725 -10.18542 -10.18476 Alpha occ. eigenvalues -- -10.18309 -10.18023 -10.17268 -1.05825 -0.84602 Alpha occ. eigenvalues -- -0.75790 -0.74196 -0.67385 -0.61658 -0.58381 Alpha occ. eigenvalues -- -0.53993 -0.47811 -0.45961 -0.43137 -0.41713 Alpha occ. eigenvalues -- -0.41138 -0.39603 -0.39445 -0.36515 -0.34813 Alpha occ. eigenvalues -- -0.33170 -0.31931 -0.24648 -0.21123 Alpha virt. eigenvalues -- 0.00258 0.02012 0.06343 0.09896 0.13152 Alpha virt. eigenvalues -- 0.14108 0.15633 0.17056 0.18742 0.19859 Alpha virt. eigenvalues -- 0.21111 0.23819 0.25468 0.31650 0.33871 Alpha virt. eigenvalues -- 0.34998 0.36425 0.49548 0.50226 0.52280 Alpha virt. eigenvalues -- 0.53511 0.54486 0.56137 0.58291 0.59963 Alpha virt. eigenvalues -- 0.60403 0.62098 0.62705 0.65275 0.65715 Alpha virt. eigenvalues -- 0.67889 0.71923 0.72530 0.74607 0.76524 Alpha virt. eigenvalues -- 0.78372 0.83167 0.83912 0.86929 0.89138 Alpha virt. eigenvalues -- 0.89616 0.90469 0.92637 0.94542 0.95668 Alpha virt. eigenvalues -- 0.97098 0.99825 1.01604 1.05502 1.11587 Alpha virt. eigenvalues -- 1.17157 1.18928 1.20885 1.24612 1.25265 Alpha virt. eigenvalues -- 1.34285 1.35869 1.41029 1.45628 1.46162 Alpha virt. eigenvalues -- 1.47163 1.47251 1.52055 1.69969 1.73206 Alpha virt. eigenvalues -- 1.77956 1.80041 1.83794 1.87003 1.88420 Alpha virt. eigenvalues -- 1.91532 1.94233 1.94447 1.98158 2.00455 Alpha virt. eigenvalues -- 2.06636 2.11357 2.13651 2.15253 2.18811 Alpha virt. eigenvalues -- 2.26715 2.31173 2.32074 2.32222 2.33872 Alpha virt. eigenvalues -- 2.40132 2.41402 2.50346 2.57361 2.59822 Alpha virt. eigenvalues -- 2.65613 2.66583 2.74525 2.78780 2.85855 Alpha virt. eigenvalues -- 2.89157 2.96338 3.11994 3.42021 3.93709 Alpha virt. eigenvalues -- 4.09684 4.11874 4.17348 4.27008 4.33644 Alpha virt. eigenvalues -- 4.46936 4.74690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494114 0.502775 -0.006624 -0.032850 -0.016404 0.549325 2 C 0.502775 5.102831 0.475745 -0.026136 -0.046442 -0.066406 3 C -0.006624 0.475745 4.974286 0.546851 -0.024794 -0.045533 4 C -0.032850 -0.026136 0.546851 4.615740 0.558902 -0.029314 5 C -0.016404 -0.046442 -0.024794 0.558902 4.937616 0.512186 6 C 0.549325 -0.066406 -0.045533 -0.029314 0.512186 4.968963 7 H -0.048010 0.341459 -0.032400 0.003426 0.000705 0.005105 8 H 0.003452 -0.041332 0.354045 -0.044795 0.005980 0.000556 9 H 0.004584 0.000403 0.006759 -0.040260 0.353149 -0.046518 10 H -0.038961 0.006786 0.000285 0.004026 -0.039266 0.344708 11 O 0.277415 -0.059235 0.004394 0.000292 0.002785 -0.050148 12 H -0.032773 -0.004384 0.000602 -0.000040 -0.000160 0.006214 13 C 0.000383 0.006805 -0.068586 0.353395 -0.053793 0.007472 14 H -0.000001 -0.000169 0.003605 -0.029473 -0.002833 0.000178 15 H 0.000029 -0.000003 -0.002962 -0.027540 0.000663 -0.000184 16 H 0.000029 -0.000006 -0.002954 -0.027512 0.000601 -0.000184 7 8 9 10 11 12 1 C -0.048010 0.003452 0.004584 -0.038961 0.277415 -0.032773 2 C 0.341459 -0.041332 0.000403 0.006786 -0.059235 -0.004384 3 C -0.032400 0.354045 0.006759 0.000285 0.004394 0.000602 4 C 0.003426 -0.044795 -0.040260 0.004026 0.000292 -0.000040 5 C 0.000705 0.005980 0.353149 -0.039266 0.002785 -0.000160 6 C 0.005105 0.000556 -0.046518 0.344708 -0.050148 0.006214 7 H 0.624275 -0.006141 0.000016 -0.000192 -0.005632 0.007575 8 H -0.006141 0.605217 -0.000199 0.000018 -0.000056 -0.000014 9 H 0.000016 -0.000199 0.603852 -0.006256 -0.000059 0.000006 10 H -0.000192 0.000018 -0.006256 0.599475 -0.001271 -0.000346 11 O -0.005632 -0.000056 -0.000059 -0.001271 8.241174 0.241379 12 H 0.007575 -0.000014 0.000006 -0.000346 0.241379 0.380892 13 C -0.000177 -0.008027 -0.010422 -0.000158 0.000000 -0.000001 14 H 0.000003 0.000006 0.006906 -0.000009 0.000000 0.000000 15 H -0.000001 0.002012 0.000108 0.000002 0.000000 0.000000 16 H -0.000001 0.001958 0.000112 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000383 -0.000001 0.000029 0.000029 2 C 0.006805 -0.000169 -0.000003 -0.000006 3 C -0.068586 0.003605 -0.002962 -0.002954 4 C 0.353395 -0.029473 -0.027540 -0.027512 5 C -0.053793 -0.002833 0.000663 0.000601 6 C 0.007472 0.000178 -0.000184 -0.000184 7 H -0.000177 0.000003 -0.000001 -0.000001 8 H -0.008027 0.000006 0.002012 0.001958 9 H -0.010422 0.006906 0.000108 0.000112 10 H -0.000158 -0.000009 0.000002 0.000002 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.209159 0.365820 0.364678 0.364639 14 H 0.365820 0.552638 -0.027466 -0.027516 15 H 0.364678 -0.027466 0.559823 -0.033337 16 H 0.364639 -0.027516 -0.033337 0.559858 Mulliken atomic charges: 1 1 C 0.343518 2 C -0.192690 3 C -0.182717 4 C 0.175288 5 C -0.188894 6 C -0.156420 7 H 0.109992 8 H 0.127320 9 H 0.127818 10 H 0.131156 11 O -0.651037 12 H 0.401051 13 C -0.531187 14 H 0.158310 15 H 0.164178 16 H 0.164313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343518 2 C -0.082697 3 C -0.055397 4 C 0.175288 5 C -0.061077 6 C -0.025264 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.249986 12 H 0.000000 13 C -0.044385 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.542714 2 C -0.125200 3 C 0.029264 4 C -0.022133 5 C 0.036542 6 C -0.107871 7 H -0.000612 8 H 0.016714 9 H 0.016254 10 H 0.030791 11 O -0.717439 12 H 0.274084 13 C 0.104089 14 H -0.012123 15 H -0.032377 16 H -0.032697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.542714 2 C -0.125812 3 C 0.045978 4 C -0.022133 5 C 0.052796 6 C -0.077079 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.443355 12 H 0.000000 13 C 0.026892 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.1565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7314 Y= -1.3937 Z= 0.0005 Tot= 1.5740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9223 YY= -42.0258 ZZ= -49.9431 XY= -4.9600 XZ= 0.0000 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0414 YY= 2.9380 ZZ= -4.9793 XY= -4.9600 XZ= 0.0000 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7007 YYY= 0.1038 ZZZ= 0.0141 XYY= 7.1980 XXY= -17.4043 XXZ= 0.0054 XZZ= 2.6319 YZZ= -0.6204 YYZ= -0.0094 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.0493 YYYY= -288.4368 ZZZZ= -56.2505 XXXY= -58.0835 XXXZ= -0.0599 YYYX= -4.8991 YYYZ= 0.0128 ZZZX= -0.1037 ZZZY= 0.0200 XXYY= -185.5554 XXZZ= -167.8839 YYZZ= -66.4803 XXYZ= -0.0082 YYXZ= 0.0172 ZZXY= 1.2543 N-N= 3.416359181148D+02 E-N=-1.489209790827D+03 KE= 3.434865800652D+02 Exact polarizability: 101.638 -1.107 81.296 0.004 -0.007 32.588 Approx polarizability: 155.454 0.236 136.992 0.010 -0.013 47.916 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002676170 0.000063456 -0.000001162 2 6 0.000422576 0.000455960 0.000000266 3 6 0.000012779 -0.000219538 -0.000001822 4 6 -0.000405414 0.000136937 0.000002500 5 6 -0.000412817 -0.000004638 0.000001199 6 6 0.000805845 -0.000509835 0.000000694 7 1 0.000111025 -0.000136533 0.000000227 8 1 -0.000040695 0.000180767 0.000000305 9 1 0.000005093 -0.000150013 -0.000000154 10 1 -0.000101864 0.000122515 0.000000115 11 8 0.002828462 0.000074301 -0.000000425 12 1 -0.000637693 -0.000119591 0.000000703 13 6 -0.000104967 0.000157272 -0.000003951 14 1 -0.000021852 -0.000226468 0.000000510 15 1 0.000106853 0.000088035 0.000153562 16 1 0.000108838 0.000087373 -0.000152567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828462 RMS 0.000605127 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.782150217 A.U. after 10 cycles Convg = 0.4791D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17021 -10.24249 -10.18870 -10.18706 -10.18693 Alpha occ. eigenvalues -- -10.18575 -10.18529 -10.17885 -1.04970 -0.84716 Alpha occ. eigenvalues -- -0.76217 -0.74208 -0.67979 -0.61610 -0.58391 Alpha occ. eigenvalues -- -0.53719 -0.47903 -0.46047 -0.43368 -0.42086 Alpha occ. eigenvalues -- -0.41709 -0.39767 -0.39404 -0.36905 -0.35208 Alpha occ. eigenvalues -- -0.33166 -0.31895 -0.24679 -0.21050 Alpha virt. eigenvalues -- 0.00204 0.01903 0.07703 0.09532 0.11965 Alpha virt. eigenvalues -- 0.13600 0.14984 0.16417 0.18194 0.19723 Alpha virt. eigenvalues -- 0.20103 0.23248 0.25601 0.31488 0.33728 Alpha virt. eigenvalues -- 0.34972 0.36092 0.49113 0.49890 0.51981 Alpha virt. eigenvalues -- 0.53406 0.54509 0.55636 0.57937 0.59864 Alpha virt. eigenvalues -- 0.60404 0.62339 0.62690 0.65124 0.65770 Alpha virt. eigenvalues -- 0.67779 0.70986 0.72208 0.74637 0.76503 Alpha virt. eigenvalues -- 0.78135 0.83206 0.83980 0.86825 0.87626 Alpha virt. eigenvalues -- 0.89584 0.90496 0.91871 0.94581 0.96003 Alpha virt. eigenvalues -- 0.96691 0.99911 1.01404 1.05985 1.11340 Alpha virt. eigenvalues -- 1.17049 1.18545 1.21143 1.24956 1.25241 Alpha virt. eigenvalues -- 1.34397 1.36051 1.40619 1.45590 1.46134 Alpha virt. eigenvalues -- 1.46687 1.47175 1.51966 1.70315 1.74132 Alpha virt. eigenvalues -- 1.78001 1.80036 1.83177 1.87469 1.87808 Alpha virt. eigenvalues -- 1.90588 1.94211 1.94719 1.98108 2.00566 Alpha virt. eigenvalues -- 2.06571 2.11173 2.13388 2.15082 2.18158 Alpha virt. eigenvalues -- 2.26899 2.31129 2.31343 2.32122 2.32897 Alpha virt. eigenvalues -- 2.40787 2.40819 2.50700 2.57654 2.59807 Alpha virt. eigenvalues -- 2.65716 2.66525 2.74497 2.78670 2.85644 Alpha virt. eigenvalues -- 2.89102 2.96704 3.12074 3.41984 3.94617 Alpha virt. eigenvalues -- 4.09465 4.11822 4.17105 4.26257 4.33587 Alpha virt. eigenvalues -- 4.46723 4.74685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.475654 0.499842 -0.005841 -0.032520 -0.016125 0.547430 2 C 0.499842 5.102539 0.475274 -0.025914 -0.046489 -0.068024 3 C -0.005841 0.475274 4.977510 0.546634 -0.022497 -0.045687 4 C -0.032520 -0.025914 0.546634 4.621449 0.558065 -0.028959 5 C -0.016125 -0.046489 -0.022497 0.558065 4.940546 0.512165 6 C 0.547430 -0.068024 -0.045687 -0.028959 0.512165 4.970224 7 H -0.044595 0.343400 -0.033011 0.003382 0.000717 0.005098 8 H 0.003488 -0.040381 0.353021 -0.048445 0.006004 0.000533 9 H 0.004570 0.000385 0.006818 -0.043119 0.351824 -0.045905 10 H -0.035206 0.006704 0.000306 0.003922 -0.039710 0.345846 11 O 0.285484 -0.058640 0.004371 0.000304 0.002840 -0.051099 12 H -0.030899 -0.004618 0.000609 -0.000038 -0.000168 0.006233 13 C 0.000298 0.007117 -0.071248 0.351210 -0.055672 0.007753 14 H 0.000003 -0.000171 0.003564 -0.028423 -0.002587 0.000117 15 H 0.000031 -0.000003 -0.002686 -0.027704 0.000626 -0.000180 16 H 0.000031 -0.000006 -0.002681 -0.027693 0.000566 -0.000180 7 8 9 10 11 12 1 C -0.044595 0.003488 0.004570 -0.035206 0.285484 -0.030899 2 C 0.343400 -0.040381 0.000385 0.006704 -0.058640 -0.004618 3 C -0.033011 0.353021 0.006818 0.000306 0.004371 0.000609 4 C 0.003382 -0.048445 -0.043119 0.003922 0.000304 -0.000038 5 C 0.000717 0.006004 0.351824 -0.039710 0.002840 -0.000168 6 C 0.005098 0.000533 -0.045905 0.345846 -0.051099 0.006233 7 H 0.608599 -0.006136 0.000016 -0.000185 -0.005361 0.007027 8 H -0.006136 0.619249 -0.000205 0.000018 -0.000057 -0.000014 9 H 0.000016 -0.000205 0.617736 -0.006210 -0.000060 0.000006 10 H -0.000185 0.000018 -0.006210 0.583459 -0.001296 -0.000313 11 O -0.005361 -0.000057 -0.000060 -0.001296 8.220256 0.242811 12 H 0.007027 -0.000014 0.000006 -0.000313 0.242811 0.369548 13 C -0.000177 -0.008633 -0.011320 -0.000158 0.000000 -0.000001 14 H 0.000003 0.000010 0.007289 -0.000010 0.000000 0.000000 15 H -0.000002 0.002119 0.000120 0.000002 0.000000 0.000000 16 H -0.000002 0.002061 0.000124 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000298 0.000003 0.000031 0.000031 2 C 0.007117 -0.000171 -0.000003 -0.000006 3 C -0.071248 0.003564 -0.002686 -0.002681 4 C 0.351210 -0.028423 -0.027704 -0.027693 5 C -0.055672 -0.002587 0.000626 0.000566 6 C 0.007753 0.000117 -0.000180 -0.000180 7 H -0.000177 0.000003 -0.000002 -0.000002 8 H -0.008633 0.000010 0.002119 0.002061 9 H -0.011320 0.007289 0.000120 0.000124 10 H -0.000158 -0.000010 0.000002 0.000002 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.223493 0.362729 0.362098 0.362061 14 H 0.362729 0.567154 -0.028818 -0.028889 15 H 0.362098 -0.028818 0.577225 -0.036095 16 H 0.362061 -0.028889 -0.036095 0.577315 Mulliken atomic charges: 1 1 C 0.348355 2 C -0.191016 3 C -0.184456 4 C 0.177850 5 C -0.190107 6 C -0.155366 7 H 0.121225 8 H 0.117367 9 H 0.117929 10 H 0.142828 11 O -0.639553 12 H 0.409816 13 C -0.529552 14 H 0.148029 15 H 0.153267 16 H 0.153384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348355 2 C -0.069791 3 C -0.067089 4 C 0.177850 5 C -0.072178 6 C -0.012538 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.229737 12 H 0.000000 13 C -0.074873 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561335 2 C -0.132812 3 C 0.037886 4 C -0.046522 5 C 0.044176 6 C -0.114526 7 H 0.008869 8 H 0.008932 9 H 0.008299 10 H 0.040104 11 O -0.712613 12 H 0.287293 13 C 0.127957 14 H -0.021711 15 H -0.048125 16 H -0.048540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.561335 2 C -0.123943 3 C 0.046818 4 C -0.046522 5 C 0.052474 6 C -0.074421 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.425320 12 H 0.000000 13 C 0.009580 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.4888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2477 Y= -1.4040 Z= 0.0006 Tot= 1.4257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3000 YY= -42.0287 ZZ= -50.0095 XY= -5.0504 XZ= 0.0005 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8128 YY= 3.0840 ZZ= -4.8967 XY= -5.0504 XZ= 0.0005 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2748 YYY= 0.0416 ZZZ= 0.0133 XYY= 8.8221 XXY= -17.5363 XXZ= 0.0049 XZZ= 3.3572 YZZ= -0.5740 YYZ= -0.0083 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -911.6639 YYYY= -288.2865 ZZZZ= -56.4644 XXXY= -59.2435 XXXZ= -0.0532 YYYX= -4.9359 YYYZ= 0.0126 ZZZX= -0.1000 ZZZY= 0.0201 XXYY= -186.0694 XXZZ= -168.8922 YYZZ= -66.5341 XXYZ= -0.0082 YYXZ= 0.0144 ZZXY= 1.0540 N-N= 3.416359181148D+02 E-N=-1.489144081124D+03 KE= 3.434799329259D+02 Exact polarizability: 102.239 -1.046 81.258 0.004 -0.007 32.691 Approx polarizability: 156.907 0.326 136.763 0.011 -0.013 48.032 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002937725 0.000178783 0.000000380 2 6 -0.000571373 -0.000671274 0.000000625 3 6 0.000130934 0.000138011 -0.000001390 4 6 0.000378510 0.000251823 -0.000003861 5 6 -0.000173215 -0.000297500 0.000001781 6 6 -0.000118551 0.000481080 0.000000785 7 1 -0.000060219 0.000230118 -0.000000127 8 1 0.000009532 -0.000131642 -0.000000017 9 1 0.000016779 0.000159720 -0.000000532 10 1 -0.000039420 -0.000145714 -0.000000139 11 8 -0.003187257 -0.000082902 -0.000001494 12 1 0.000822887 -0.000018179 0.000000780 13 6 0.000291392 -0.000111001 0.000002802 14 1 -0.000043600 0.000196421 -0.000002420 15 1 -0.000195712 -0.000090678 -0.000188789 16 1 -0.000198411 -0.000087067 0.000191616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187257 RMS 0.000666384 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.783333643 A.U. after 9 cycles Convg = 0.7589D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17422 -10.24346 -10.18697 -10.18540 -10.18522 Alpha occ. eigenvalues -- -10.18448 -10.18076 -10.17973 -1.05359 -0.84646 Alpha occ. eigenvalues -- -0.75987 -0.74187 -0.67681 -0.61592 -0.58395 Alpha occ. eigenvalues -- -0.53836 -0.47822 -0.46000 -0.43217 -0.41706 Alpha occ. eigenvalues -- -0.41511 -0.39609 -0.39542 -0.36776 -0.35015 Alpha occ. eigenvalues -- -0.33178 -0.31902 -0.24657 -0.21080 Alpha virt. eigenvalues -- 0.00246 0.01968 0.07295 0.09751 0.12577 Alpha virt. eigenvalues -- 0.13899 0.15382 0.16662 0.18524 0.19586 Alpha virt. eigenvalues -- 0.20665 0.23595 0.25580 0.31534 0.33804 Alpha virt. eigenvalues -- 0.34968 0.36282 0.49336 0.50069 0.52132 Alpha virt. eigenvalues -- 0.53465 0.54500 0.55864 0.58116 0.59970 Alpha virt. eigenvalues -- 0.60401 0.62223 0.62692 0.65295 0.65739 Alpha virt. eigenvalues -- 0.67779 0.71496 0.72313 0.74775 0.76407 Alpha virt. eigenvalues -- 0.78292 0.83092 0.84111 0.86944 0.88464 Alpha virt. eigenvalues -- 0.89667 0.90396 0.92225 0.94565 0.96181 Alpha virt. eigenvalues -- 0.96399 0.99914 1.01591 1.05723 1.11476 Alpha virt. eigenvalues -- 1.17215 1.18670 1.20957 1.24774 1.25260 Alpha virt. eigenvalues -- 1.34359 1.35982 1.40809 1.45623 1.46152 Alpha virt. eigenvalues -- 1.46944 1.47188 1.52014 1.70174 1.73673 Alpha virt. eigenvalues -- 1.78009 1.80030 1.83489 1.87241 1.88111 Alpha virt. eigenvalues -- 1.91061 1.94252 1.94574 1.98134 2.00516 Alpha virt. eigenvalues -- 2.06625 2.11250 2.13579 2.15189 2.18463 Alpha virt. eigenvalues -- 2.26806 2.31153 2.31730 2.32170 2.33355 Alpha virt. eigenvalues -- 2.40515 2.41114 2.50527 2.57510 2.59848 Alpha virt. eigenvalues -- 2.65658 2.66561 2.74516 2.78727 2.85758 Alpha virt. eigenvalues -- 2.89137 2.96529 3.12039 3.42008 3.94173 Alpha virt. eigenvalues -- 4.09599 4.11861 4.17221 4.26658 4.33597 Alpha virt. eigenvalues -- 4.46837 4.74695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.483178 0.500902 -0.006233 -0.032718 -0.016010 0.549377 2 C 0.500902 5.098537 0.475794 -0.026019 -0.046728 -0.066790 3 C -0.006233 0.475794 4.973342 0.546010 -0.023538 -0.045761 4 C -0.032718 -0.026019 0.546010 4.617432 0.559055 -0.028816 5 C -0.016010 -0.046728 -0.023538 0.559055 4.943041 0.511302 6 C 0.549377 -0.066790 -0.045761 -0.028816 0.511302 4.973329 7 H -0.045803 0.344469 -0.031277 0.003297 0.000740 0.004975 8 H 0.003358 -0.039148 0.355143 -0.046034 0.005849 0.000579 9 H 0.004703 0.000353 0.006954 -0.042092 0.350784 -0.048149 10 H -0.037341 0.006928 0.000251 0.004093 -0.041230 0.343508 11 O 0.281315 -0.058698 0.004395 0.000295 0.002833 -0.050881 12 H -0.031656 -0.004218 0.000607 -0.000041 -0.000156 0.006147 13 C 0.000338 0.006934 -0.069617 0.353283 -0.055237 0.007642 14 H 0.000002 -0.000175 0.003674 -0.029278 -0.003058 0.000145 15 H 0.000029 -0.000002 -0.002908 -0.027230 0.000692 -0.000179 16 H 0.000029 -0.000006 -0.002904 -0.027217 0.000632 -0.000179 7 8 9 10 11 12 1 C -0.045803 0.003358 0.004703 -0.037341 0.281315 -0.031656 2 C 0.344469 -0.039148 0.000353 0.006928 -0.058698 -0.004218 3 C -0.031277 0.355143 0.006954 0.000251 0.004395 0.000607 4 C 0.003297 -0.046034 -0.042092 0.004093 0.000295 -0.000041 5 C 0.000740 0.005849 0.350784 -0.041230 0.002833 -0.000156 6 C 0.004975 0.000579 -0.048149 0.343508 -0.050881 0.006147 7 H 0.602563 -0.005879 0.000016 -0.000188 -0.005424 0.007102 8 H -0.005879 0.598298 -0.000202 0.000018 -0.000056 -0.000013 9 H 0.000016 -0.000202 0.624851 -0.006493 -0.000061 0.000006 10 H -0.000188 0.000018 -0.006493 0.605282 -0.001272 -0.000338 11 O -0.005424 -0.000056 -0.000061 -0.001272 8.233080 0.243120 12 H 0.007102 -0.000013 0.000006 -0.000338 0.243120 0.370658 13 C -0.000174 -0.008113 -0.011170 -0.000160 0.000000 -0.000001 14 H 0.000003 0.000012 0.007309 -0.000010 0.000000 0.000000 15 H -0.000001 0.002001 0.000111 0.000003 0.000000 0.000000 16 H -0.000001 0.001947 0.000116 0.000003 0.000000 0.000000 13 14 15 16 1 C 0.000338 0.000002 0.000029 0.000029 2 C 0.006934 -0.000175 -0.000002 -0.000006 3 C -0.069617 0.003674 -0.002908 -0.002904 4 C 0.353283 -0.029278 -0.027230 -0.027217 5 C -0.055237 -0.003058 0.000692 0.000632 6 C 0.007642 0.000145 -0.000179 -0.000179 7 H -0.000174 0.000003 -0.000001 -0.000001 8 H -0.008113 0.000012 0.002001 0.001947 9 H -0.011170 0.007309 0.000111 0.000116 10 H -0.000160 -0.000010 0.000003 0.000003 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.215206 0.362243 0.364318 0.364259 14 H 0.362243 0.570857 -0.028569 -0.028638 15 H 0.364318 -0.028569 0.563014 -0.033844 16 H 0.364259 -0.028638 -0.033844 0.563193 Mulliken atomic charges: 1 1 C 0.346531 2 C -0.192134 3 C -0.183932 4 C 0.175978 5 C -0.188970 6 C -0.156249 7 H 0.125583 8 H 0.132240 9 H 0.112963 10 H 0.126949 11 O -0.648646 12 H 0.408782 13 C -0.529754 14 H 0.145483 15 H 0.162567 16 H 0.162611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346531 2 C -0.066551 3 C -0.051692 4 C 0.175978 5 C -0.076007 6 C -0.029301 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239865 12 H 0.000000 13 C -0.059093 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.552280 2 C -0.127737 3 C 0.035134 4 C -0.034161 5 C 0.039126 6 C -0.112887 7 H 0.011768 8 H 0.020258 9 H 0.004907 10 H 0.027613 11 O -0.719643 12 H 0.285433 13 C 0.114838 14 H -0.022803 15 H -0.036846 16 H -0.037279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.552280 2 C -0.115970 3 C 0.055392 4 C -0.034161 5 C 0.044033 6 C -0.085274 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.434210 12 H 0.000000 13 C 0.017909 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.2908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2375 Y= -1.7893 Z= 0.0006 Tot= 1.8050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0730 YY= -42.0396 ZZ= -49.9593 XY= -4.9294 XZ= 0.0003 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9510 YY= 2.9844 ZZ= -4.9354 XY= -4.9294 XZ= 0.0003 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5863 YYY= -1.9242 ZZZ= 0.0138 XYY= 8.0943 XXY= -18.7562 XXZ= 0.0053 XZZ= 2.9347 YZZ= -0.8247 YYZ= -0.0086 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.1625 YYYY= -288.4543 ZZZZ= -56.2978 XXXY= -57.5346 XXXZ= -0.0566 YYYX= -4.7874 YYYZ= 0.0139 ZZZX= -0.1018 ZZZY= 0.0205 XXYY= -185.8986 XXZZ= -168.1517 YYZZ= -66.4969 XXYZ= -0.0041 YYXZ= 0.0159 ZZXY= 1.2383 N-N= 3.416359181148D+02 E-N=-1.489184013438D+03 KE= 3.434823028213D+02 Exact polarizability: 101.885 -1.057 81.288 0.004 -0.008 32.605 Approx polarizability: 156.108 0.346 136.867 0.011 -0.014 47.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175022 0.000084680 -0.000000403 2 6 -0.000172177 -0.000200885 0.000000326 3 6 0.000242988 -0.000365836 -0.000001388 4 6 -0.000027824 0.000695384 -0.000000671 5 6 -0.000448347 -0.000491614 0.000001440 6 6 0.000421048 -0.000131972 0.000000938 7 1 -0.000175439 0.000155111 0.000000075 8 1 0.000144273 0.000154207 0.000000265 9 1 -0.000170989 0.000143524 -0.000000521 10 1 0.000060314 0.000063711 -0.000000137 11 8 -0.000229160 0.000260988 -0.000000928 12 1 0.000158554 -0.000279448 0.000000724 13 6 0.000084510 -0.000202846 -0.000000497 14 1 -0.000064913 0.000202618 -0.000002811 15 1 0.000001427 -0.000042461 0.000128573 16 1 0.000000713 -0.000045161 -0.000124984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695384 RMS 0.000200666 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.781253485 A.U. after 9 cycles Convg = 0.9811D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17486 -10.24369 -10.18805 -10.18740 -10.18687 Alpha occ. eigenvalues -- -10.18298 -10.17989 -10.17833 -1.05432 -0.84669 Alpha occ. eigenvalues -- -0.76004 -0.74215 -0.67688 -0.61677 -0.58378 Alpha occ. eigenvalues -- -0.53883 -0.47880 -0.46004 -0.43292 -0.41705 Alpha occ. eigenvalues -- -0.41578 -0.39580 -0.39494 -0.36736 -0.35038 Alpha occ. eigenvalues -- -0.33183 -0.31936 -0.24666 -0.21104 Alpha virt. eigenvalues -- 0.00214 0.01951 0.06761 0.09689 0.12490 Alpha virt. eigenvalues -- 0.13947 0.15288 0.16708 0.18322 0.20067 Alpha virt. eigenvalues -- 0.20489 0.23542 0.25470 0.31561 0.33797 Alpha virt. eigenvalues -- 0.35009 0.36236 0.49340 0.50064 0.52160 Alpha virt. eigenvalues -- 0.53445 0.54485 0.55886 0.58097 0.59829 Alpha virt. eigenvalues -- 0.60414 0.62214 0.62731 0.65099 0.65735 Alpha virt. eigenvalues -- 0.67888 0.71411 0.72421 0.74733 0.76359 Alpha virt. eigenvalues -- 0.78210 0.83095 0.84008 0.86728 0.88296 Alpha virt. eigenvalues -- 0.89868 0.90384 0.92196 0.94705 0.96178 Alpha virt. eigenvalues -- 0.96547 0.99830 1.01402 1.05754 1.11459 Alpha virt. eigenvalues -- 1.16983 1.18801 1.21075 1.24813 1.25245 Alpha virt. eigenvalues -- 1.34302 1.35965 1.40813 1.45599 1.46137 Alpha virt. eigenvalues -- 1.46982 1.47152 1.52009 1.70113 1.73667 Alpha virt. eigenvalues -- 1.77952 1.80046 1.83484 1.87228 1.88123 Alpha virt. eigenvalues -- 1.91061 1.94198 1.94579 1.98132 2.00500 Alpha virt. eigenvalues -- 2.06583 2.11284 2.13472 2.15141 2.18497 Alpha virt. eigenvalues -- 2.26805 2.31149 2.31688 2.32171 2.33412 Alpha virt. eigenvalues -- 2.40430 2.41079 2.50511 2.57506 2.59780 Alpha virt. eigenvalues -- 2.65670 2.66546 2.74505 2.78720 2.85740 Alpha virt. eigenvalues -- 2.89122 2.96508 3.12027 3.41996 3.94157 Alpha virt. eigenvalues -- 4.09547 4.11845 4.17239 4.26594 4.33632 Alpha virt. eigenvalues -- 4.46818 4.74678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.486155 0.501716 -0.006206 -0.032635 -0.016517 0.547417 2 C 0.501716 5.106945 0.475284 -0.026020 -0.046242 -0.067597 3 C -0.006206 0.475284 4.978467 0.547498 -0.023731 -0.045501 4 C -0.032635 -0.026020 0.547498 4.619280 0.557933 -0.029452 5 C -0.016517 -0.046242 -0.023731 0.557933 4.935131 0.513161 6 C 0.547417 -0.067597 -0.045501 -0.029452 0.513161 4.965887 7 H -0.046754 0.340254 -0.034207 0.003514 0.000681 0.005234 8 H 0.003585 -0.042641 0.351767 -0.047163 0.006140 0.000510 9 H 0.004454 0.000434 0.006628 -0.041253 0.354044 -0.044346 10 H -0.036758 0.006568 0.000338 0.003858 -0.037821 0.346899 11 O 0.281677 -0.059183 0.004371 0.000301 0.002793 -0.050374 12 H -0.031998 -0.004798 0.000604 -0.000038 -0.000172 0.006303 13 C 0.000345 0.006985 -0.070156 0.351688 -0.054186 0.007578 14 H 0.000000 -0.000165 0.003498 -0.028643 -0.002377 0.000151 15 H 0.000030 -0.000003 -0.002743 -0.028012 0.000597 -0.000185 16 H 0.000031 -0.000007 -0.002735 -0.027987 0.000534 -0.000185 7 8 9 10 11 12 1 C -0.046754 0.003585 0.004454 -0.036758 0.281677 -0.031998 2 C 0.340254 -0.042641 0.000434 0.006568 -0.059183 -0.004798 3 C -0.034207 0.351767 0.006628 0.000338 0.004371 0.000604 4 C 0.003514 -0.047163 -0.041253 0.003858 0.000301 -0.000038 5 C 0.000681 0.006140 0.354044 -0.037821 0.002793 -0.000172 6 C 0.005234 0.000510 -0.044346 0.346899 -0.050374 0.006303 7 H 0.630569 -0.006407 0.000017 -0.000189 -0.005569 0.007491 8 H -0.006407 0.626452 -0.000202 0.000018 -0.000058 -0.000015 9 H 0.000017 -0.000202 0.597013 -0.005981 -0.000058 0.000006 10 H -0.000189 0.000018 -0.005981 0.577886 -0.001294 -0.000321 11 O -0.005569 -0.000058 -0.000058 -0.001294 8.228336 0.241103 12 H 0.007491 -0.000015 0.000006 -0.000321 0.241103 0.379729 13 C -0.000180 -0.008546 -0.010569 -0.000156 0.000000 -0.000001 14 H 0.000003 0.000004 0.006884 -0.000009 0.000000 0.000000 15 H -0.000002 0.002130 0.000116 0.000002 0.000000 0.000000 16 H -0.000002 0.002071 0.000120 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000345 0.000000 0.000030 0.000031 2 C 0.006985 -0.000165 -0.000003 -0.000007 3 C -0.070156 0.003498 -0.002743 -0.002735 4 C 0.351688 -0.028643 -0.028012 -0.027987 5 C -0.054186 -0.002377 0.000597 0.000534 6 C 0.007578 0.000151 -0.000185 -0.000185 7 H -0.000180 0.000003 -0.000002 -0.000002 8 H -0.008546 0.000004 0.002130 0.002071 9 H -0.010569 0.006884 0.000116 0.000120 10 H -0.000156 -0.000009 0.000002 0.000002 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.216716 0.366261 0.362565 0.362551 14 H 0.366261 0.549007 -0.027702 -0.027753 15 H 0.362565 -0.027702 0.573840 -0.035534 16 H 0.362551 -0.027753 -0.035534 0.573782 Mulliken atomic charges: 1 1 C 0.345458 2 C -0.191530 3 C -0.183174 4 C 0.177134 5 C -0.189966 6 C -0.155499 7 H 0.105548 8 H 0.112355 9 H 0.132693 10 H 0.146958 11 O -0.642044 12 H 0.402108 13 C -0.530894 14 H 0.160842 15 H 0.154901 16 H 0.155111 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345458 2 C -0.085982 3 C -0.070819 4 C 0.177134 5 C -0.057273 6 C -0.008541 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239937 12 H 0.000000 13 C -0.060040 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.551915 2 C -0.130256 3 C 0.031879 4 C -0.034223 5 C 0.041429 6 C -0.109480 7 H -0.003533 8 H 0.005332 9 H 0.019604 10 H 0.043249 11 O -0.710498 12 H 0.275963 13 C 0.117033 14 H -0.011055 15 H -0.043531 16 H -0.043829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.551915 2 C -0.133789 3 C 0.037211 4 C -0.034223 5 C 0.061033 6 C -0.066230 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.434535 12 H 0.000000 13 C 0.018618 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.3563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2478 Y= -1.0086 Z= 0.0005 Tot= 1.0386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1484 YY= -42.0188 ZZ= -49.9927 XY= -5.0807 XZ= 0.0003 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9049 YY= 3.0345 ZZ= -4.9394 XY= -5.0807 XZ= 0.0003 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3696 YYY= 2.0693 ZZZ= 0.0137 XYY= 7.9257 XXY= -16.1885 XXZ= 0.0051 XZZ= 3.0522 YZZ= -0.3700 YYZ= -0.0090 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -907.5002 YYYY= -288.3162 ZZZZ= -56.4152 XXXY= -59.7866 XXXZ= -0.0568 YYYX= -5.0463 YYYZ= 0.0116 ZZZX= -0.1019 ZZZY= 0.0195 XXYY= -185.7330 XXZZ= -168.6180 YYZZ= -66.5191 XXYZ= -0.0124 YYXZ= 0.0157 ZZXY= 1.0712 N-N= 3.416359181148D+02 E-N=-1.489169524069D+03 KE= 3.434841867367D+02 Exact polarizability: 101.945 -1.095 81.273 0.004 -0.007 32.673 Approx polarizability: 156.148 0.216 136.906 0.011 -0.012 48.015 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058075 0.000158164 -0.000000394 2 6 0.000048059 0.000000143 0.000000558 3 6 -0.000127364 0.000302316 -0.000001815 4 6 0.000053641 -0.000305051 -0.000000615 5 6 -0.000167569 0.000171128 0.000001549 6 6 0.000289153 0.000086858 0.000000545 7 1 0.000225341 -0.000079549 0.000000028 8 1 -0.000176859 -0.000126275 0.000000026 9 1 0.000192060 -0.000113184 -0.000000164 10 1 -0.000200463 -0.000067313 0.000000116 11 8 -0.000144483 -0.000280493 -0.000000986 12 1 0.000012847 0.000150468 0.000000758 13 6 0.000071497 0.000230728 -0.000000336 14 1 0.000004574 -0.000225103 0.000000859 15 1 -0.000069369 0.000045745 -0.000153053 16 1 -0.000069142 0.000051420 0.000152923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305051 RMS 0.000134943 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.782206326 A.U. after 8 cycles Convg = 0.5031D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17454 -10.24357 -10.18705 -10.18660 -10.18581 Alpha occ. eigenvalues -- -10.18419 -10.17981 -10.17954 -1.05395 -0.84655 Alpha occ. eigenvalues -- -0.75994 -0.74201 -0.67683 -0.61633 -0.58385 Alpha occ. eigenvalues -- -0.53857 -0.47848 -0.45999 -0.43251 -0.41709 Alpha occ. eigenvalues -- -0.41544 -0.39561 -0.39551 -0.36755 -0.35027 Alpha occ. eigenvalues -- -0.33183 -0.31917 -0.24663 -0.21091 Alpha virt. eigenvalues -- 0.00231 0.01959 0.07031 0.09764 0.12540 Alpha virt. eigenvalues -- 0.13884 0.15337 0.16729 0.18452 0.19749 Alpha virt. eigenvalues -- 0.20581 0.23570 0.25519 0.31554 0.33799 Alpha virt. eigenvalues -- 0.34987 0.36256 0.49339 0.50068 0.52145 Alpha virt. eigenvalues -- 0.53454 0.54492 0.55884 0.58108 0.59912 Alpha virt. eigenvalues -- 0.60400 0.62221 0.62703 0.65195 0.65740 Alpha virt. eigenvalues -- 0.67836 0.71453 0.72364 0.74756 0.76383 Alpha virt. eigenvalues -- 0.78249 0.83194 0.83963 0.86862 0.88374 Alpha virt. eigenvalues -- 0.89760 0.90387 0.92202 0.94635 0.96181 Alpha virt. eigenvalues -- 0.96470 0.99873 1.01498 1.05739 1.11466 Alpha virt. eigenvalues -- 1.17105 1.18735 1.21013 1.24792 1.25254 Alpha virt. eigenvalues -- 1.34331 1.35975 1.40812 1.45610 1.46147 Alpha virt. eigenvalues -- 1.46962 1.47172 1.52011 1.70144 1.73671 Alpha virt. eigenvalues -- 1.77982 1.80039 1.83487 1.87235 1.88118 Alpha virt. eigenvalues -- 1.91062 1.94226 1.94576 1.98133 2.00509 Alpha virt. eigenvalues -- 2.06604 2.11267 2.13526 2.15166 2.18480 Alpha virt. eigenvalues -- 2.26806 2.31152 2.31710 2.32172 2.33384 Alpha virt. eigenvalues -- 2.40473 2.41097 2.50520 2.57509 2.59814 Alpha virt. eigenvalues -- 2.65665 2.66554 2.74511 2.78725 2.85750 Alpha virt. eigenvalues -- 2.89131 2.96519 3.12033 3.42003 3.94165 Alpha virt. eigenvalues -- 4.09580 4.11848 4.17231 4.26627 4.33615 Alpha virt. eigenvalues -- 4.46828 4.74687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484674 0.501327 -0.006211 -0.032683 -0.016259 0.548428 2 C 0.501327 5.102665 0.475516 -0.026016 -0.046487 -0.067188 3 C -0.006211 0.475516 4.975811 0.546784 -0.023626 -0.045632 4 C -0.032683 -0.026016 0.546784 4.618346 0.558517 -0.029136 5 C -0.016259 -0.046487 -0.023626 0.558517 4.938987 0.512216 6 C 0.548428 -0.067188 -0.045632 -0.029136 0.512216 4.969511 7 H -0.046282 0.342467 -0.032719 0.003404 0.000711 0.005102 8 H 0.003470 -0.040868 0.353558 -0.046602 0.005992 0.000545 9 H 0.004577 0.000394 0.006788 -0.041680 0.352515 -0.046217 10 H -0.037054 0.006746 0.000295 0.003974 -0.039500 0.345306 11 O 0.281459 -0.058945 0.004384 0.000298 0.002814 -0.050626 12 H -0.031828 -0.004505 0.000605 -0.000039 -0.000164 0.006224 13 C 0.000341 0.006959 -0.069882 0.352470 -0.054715 0.007610 14 H 0.000001 -0.000170 0.003583 -0.028964 -0.002707 0.000148 15 H 0.000030 -0.000009 -0.002656 -0.027119 0.000581 -0.000181 16 H 0.000029 -0.000001 -0.002993 -0.028114 0.000648 -0.000183 7 8 9 10 11 12 1 C -0.046282 0.003470 0.004577 -0.037054 0.281459 -0.031828 2 C 0.342467 -0.040868 0.000394 0.006746 -0.058945 -0.004505 3 C -0.032719 0.353558 0.006788 0.000295 0.004384 0.000605 4 C 0.003404 -0.046602 -0.041680 0.003974 0.000298 -0.000039 5 C 0.000711 0.005992 0.352515 -0.039500 0.002814 -0.000164 6 C 0.005102 0.000545 -0.046217 0.345306 -0.050626 0.006224 7 H 0.616380 -0.006137 0.000016 -0.000189 -0.005495 0.007294 8 H -0.006137 0.612180 -0.000202 0.000018 -0.000057 -0.000014 9 H 0.000016 -0.000202 0.610741 -0.006232 -0.000060 0.000006 10 H -0.000189 0.000018 -0.006232 0.591393 -0.001283 -0.000329 11 O -0.005495 -0.000057 -0.000060 -0.001283 8.230737 0.242132 12 H 0.007294 -0.000014 0.000006 -0.000329 0.242132 0.375165 13 C -0.000177 -0.008324 -0.010862 -0.000158 0.000000 -0.000001 14 H 0.000003 0.000008 0.007092 -0.000009 0.000000 0.000000 15 H -0.000002 0.002044 0.000115 0.000002 0.000000 0.000000 16 H -0.000001 0.002028 0.000117 0.000003 0.000000 0.000000 13 14 15 16 1 C 0.000341 0.000001 0.000030 0.000029 2 C 0.006959 -0.000170 -0.000009 -0.000001 3 C -0.069882 0.003583 -0.002656 -0.002993 4 C 0.352470 -0.028964 -0.027119 -0.028114 5 C -0.054715 -0.002707 0.000581 0.000648 6 C 0.007610 0.000148 -0.000181 -0.000183 7 H -0.000177 0.000003 -0.000002 -0.000001 8 H -0.008324 0.000008 0.002044 0.002028 9 H -0.010862 0.007092 0.000115 0.000117 10 H -0.000158 -0.000009 0.000002 0.000003 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.215994 0.364356 0.365146 0.361580 14 H 0.364356 0.559748 -0.027330 -0.029006 15 H 0.365146 -0.027330 0.557746 -0.034687 16 H 0.361580 -0.029006 -0.034687 0.579399 Mulliken atomic charges: 1 1 C 0.345980 2 C -0.191886 3 C -0.183605 4 C 0.176562 5 C -0.189523 6 C -0.155927 7 H 0.115625 8 H 0.122361 9 H 0.122891 10 H 0.137018 11 O -0.645357 12 H 0.405453 13 C -0.530339 14 H 0.153248 15 H 0.166319 16 H 0.151180 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345980 2 C -0.076261 3 C -0.061244 4 C 0.176562 5 C -0.066633 6 C -0.018909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239905 12 H 0.000000 13 C -0.059592 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.552086 2 C -0.129029 3 C 0.033520 4 C -0.034261 5 C 0.040294 6 C -0.111211 7 H 0.004152 8 H 0.012834 9 H 0.012291 10 H 0.035470 11 O -0.715110 12 H 0.280713 13 C 0.115980 14 H -0.016869 15 H -0.033934 16 H -0.046927 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.552086 2 C -0.124877 3 C 0.046353 4 C -0.034261 5 C 0.052585 6 C -0.075740 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.434397 12 H 0.000000 13 C 0.018250 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.3215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2425 Y= -1.3988 Z= -0.1562 Tot= 1.4283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1109 YY= -42.0257 ZZ= -49.9766 XY= -5.0058 XZ= 0.1336 YZ= 0.0174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9268 YY= 3.0120 ZZ= -4.9389 XY= -5.0058 XZ= 0.1336 YZ= 0.0174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4810 YYY= 0.0730 ZZZ= -0.2261 XYY= 8.0086 XXY= -17.4705 XXZ= -0.8031 XZZ= 2.9955 YZZ= -0.5971 YYZ= -0.2062 XYZ= -0.0786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.8399 YYYY= -288.3504 ZZZZ= -56.3592 XXXY= -58.6712 XXXZ= 1.6749 YYYX= -4.9189 YYYZ= 0.0399 ZZZX= 0.2286 ZZZY= 0.0721 XXYY= -185.8005 XXZZ= -168.3925 YYZZ= -66.5062 XXYZ= 0.2484 YYXZ= 0.1230 ZZXY= 1.1539 N-N= 3.416359181148D+02 E-N=-1.489177025242D+03 KE= 3.434832266159D+02 Exact polarizability: 101.915 -1.076 81.275 -0.047 -0.041 32.640 Approx polarizability: 156.128 0.282 136.877 -0.028 -0.062 47.974 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112646 0.000121729 -0.000286634 2 6 -0.000063154 -0.000101235 0.000335407 3 6 0.000059973 -0.000031194 0.000201453 4 6 0.000015637 0.000192443 0.000085310 5 6 -0.000304454 -0.000159496 0.000224089 6 6 0.000352673 -0.000021990 0.000278396 7 1 0.000020175 0.000050660 -0.000226351 8 1 -0.000011815 0.000027174 -0.000187670 9 1 0.000015125 0.000002187 -0.000192436 10 1 -0.000075174 -0.000015349 -0.000235296 11 8 -0.000184358 -0.000016328 0.000774512 12 1 0.000083541 -0.000057334 -0.000645413 13 6 0.000079847 0.000024301 -0.000242985 14 1 -0.000028072 -0.000022670 -0.000129811 15 1 0.000046711 0.000165206 0.000100996 16 1 -0.000119302 -0.000158104 0.000146431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774512 RMS 0.000210708 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6359181148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 341.6359181148 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) = -346.782207115 A.U. after 8 cycles Convg = 0.5541D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17453 -10.24357 -10.18705 -10.18660 -10.18581 Alpha occ. eigenvalues -- -10.18419 -10.17981 -10.17954 -1.05395 -0.84655 Alpha occ. eigenvalues -- -0.75994 -0.74201 -0.67683 -0.61633 -0.58385 Alpha occ. eigenvalues -- -0.53857 -0.47848 -0.45999 -0.43251 -0.41709 Alpha occ. eigenvalues -- -0.41543 -0.39560 -0.39552 -0.36756 -0.35028 Alpha occ. eigenvalues -- -0.33183 -0.31917 -0.24663 -0.21091 Alpha virt. eigenvalues -- 0.00231 0.01960 0.07032 0.09764 0.12540 Alpha virt. eigenvalues -- 0.13883 0.15341 0.16726 0.18450 0.19749 Alpha virt. eigenvalues -- 0.20583 0.23570 0.25519 0.31554 0.33799 Alpha virt. eigenvalues -- 0.34987 0.36255 0.49339 0.50068 0.52144 Alpha virt. eigenvalues -- 0.53455 0.54494 0.55881 0.58108 0.59912 Alpha virt. eigenvalues -- 0.60400 0.62221 0.62702 0.65193 0.65740 Alpha virt. eigenvalues -- 0.67833 0.71453 0.72368 0.74757 0.76382 Alpha virt. eigenvalues -- 0.78251 0.83194 0.83963 0.86862 0.88376 Alpha virt. eigenvalues -- 0.89758 0.90386 0.92203 0.94636 0.96182 Alpha virt. eigenvalues -- 0.96467 0.99873 1.01497 1.05739 1.11467 Alpha virt. eigenvalues -- 1.17105 1.18735 1.21013 1.24792 1.25254 Alpha virt. eigenvalues -- 1.34330 1.35975 1.40812 1.45611 1.46148 Alpha virt. eigenvalues -- 1.46962 1.47171 1.52011 1.70145 1.73671 Alpha virt. eigenvalues -- 1.77982 1.80039 1.83487 1.87236 1.88118 Alpha virt. eigenvalues -- 1.91062 1.94226 1.94577 1.98133 2.00509 Alpha virt. eigenvalues -- 2.06604 2.11267 2.13527 2.15165 2.18480 Alpha virt. eigenvalues -- 2.26807 2.31151 2.31710 2.32171 2.33384 Alpha virt. eigenvalues -- 2.40473 2.41097 2.50520 2.57509 2.59814 Alpha virt. eigenvalues -- 2.65665 2.66554 2.74511 2.78725 2.85750 Alpha virt. eigenvalues -- 2.89131 2.96519 3.12033 3.42003 3.94165 Alpha virt. eigenvalues -- 4.09580 4.11849 4.17231 4.26627 4.33615 Alpha virt. eigenvalues -- 4.46828 4.74687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484671 0.501323 -0.006209 -0.032683 -0.016256 0.548425 2 C 0.501323 5.102667 0.475511 -0.026014 -0.046487 -0.067189 3 C -0.006209 0.475511 4.975823 0.546787 -0.023633 -0.045632 4 C -0.032683 -0.026014 0.546787 4.618318 0.558521 -0.029133 5 C -0.016256 -0.046487 -0.023633 0.558521 4.939001 0.512210 6 C 0.548425 -0.067189 -0.045632 -0.029133 0.512210 4.969517 7 H -0.046281 0.342469 -0.032720 0.003404 0.000711 0.005102 8 H 0.003470 -0.040868 0.353556 -0.046599 0.005992 0.000545 9 H 0.004577 0.000394 0.006789 -0.041677 0.352513 -0.046219 10 H -0.037053 0.006746 0.000295 0.003973 -0.039501 0.345306 11 O 0.281461 -0.058945 0.004384 0.000298 0.002814 -0.050626 12 H -0.031827 -0.004505 0.000605 -0.000039 -0.000164 0.006224 13 C 0.000341 0.006959 -0.069892 0.352509 -0.054724 0.007610 14 H 0.000001 -0.000170 0.003586 -0.028964 -0.002716 0.000148 15 H 0.000029 0.000003 -0.003003 -0.028124 0.000710 -0.000183 16 H 0.000031 -0.000012 -0.002653 -0.027091 0.000522 -0.000181 7 8 9 10 11 12 1 C -0.046281 0.003470 0.004577 -0.037053 0.281461 -0.031827 2 C 0.342469 -0.040868 0.000394 0.006746 -0.058945 -0.004505 3 C -0.032720 0.353556 0.006789 0.000295 0.004384 0.000605 4 C 0.003404 -0.046599 -0.041677 0.003973 0.000298 -0.000039 5 C 0.000711 0.005992 0.352513 -0.039501 0.002814 -0.000164 6 C 0.005102 0.000545 -0.046219 0.345306 -0.050626 0.006224 7 H 0.616375 -0.006137 0.000016 -0.000189 -0.005495 0.007294 8 H -0.006137 0.612181 -0.000202 0.000018 -0.000057 -0.000014 9 H 0.000016 -0.000202 0.610748 -0.006232 -0.000060 0.000006 10 H -0.000189 0.000018 -0.006232 0.591397 -0.001283 -0.000329 11 O -0.005495 -0.000057 -0.000060 -0.001283 8.230733 0.242132 12 H 0.007294 -0.000014 0.000006 -0.000329 0.242132 0.375162 13 C -0.000177 -0.008326 -0.010865 -0.000158 0.000000 -0.000001 14 H 0.000003 0.000008 0.007093 -0.000009 0.000000 0.000000 15 H -0.000001 0.002085 0.000113 0.000003 0.000000 0.000000 16 H -0.000002 0.001988 0.000119 0.000002 0.000000 0.000000 13 14 15 16 1 C 0.000341 0.000001 0.000029 0.000031 2 C 0.006959 -0.000170 0.000003 -0.000012 3 C -0.069892 0.003586 -0.003003 -0.002653 4 C 0.352509 -0.028964 -0.028124 -0.027091 5 C -0.054724 -0.002716 0.000710 0.000522 6 C 0.007610 0.000148 -0.000183 -0.000181 7 H -0.000177 0.000003 -0.000001 -0.000002 8 H -0.008326 0.000008 0.002085 0.001988 9 H -0.010865 0.007093 0.000113 0.000119 10 H -0.000158 -0.000009 0.000003 0.000002 11 O 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000000 13 C 5.215950 0.364326 0.361627 0.365115 14 H 0.364326 0.559918 -0.028953 -0.027397 15 H 0.361627 -0.028953 0.579265 -0.034675 16 H 0.365115 -0.027397 -0.034675 0.557739 Mulliken atomic charges: 1 1 C 0.345982 2 C -0.191884 3 C -0.183595 4 C 0.176514 5 C -0.189514 6 C -0.155925 7 H 0.115628 8 H 0.122360 9 H 0.122886 10 H 0.137015 11 O -0.645356 12 H 0.405455 13 C -0.530294 14 H 0.153127 15 H 0.151105 16 H 0.166495 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345982 2 C -0.076256 3 C -0.061235 4 C 0.176514 5 C -0.066628 6 C -0.018909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239901 12 H 0.000000 13 C -0.059567 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.552083 2 C -0.129023 3 C 0.033517 4 C -0.034257 5 C 0.040291 6 C -0.111206 7 H 0.004155 8 H 0.012833 9 H 0.012287 10 H 0.035469 11 O -0.715108 12 H 0.280716 13 C 0.115946 14 H -0.016952 15 H -0.046506 16 H -0.034246 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.552083 2 C -0.124868 3 C 0.046350 4 C -0.034257 5 C 0.052578 6 C -0.075737 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.434392 12 H 0.000000 13 C 0.018243 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1010.3214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2425 Y= -1.3989 Z= 0.1573 Tot= 1.4284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1106 YY= -42.0265 ZZ= -49.9759 XY= -5.0058 XZ= -0.1331 YZ= -0.0215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9271 YY= 3.0112 ZZ= -4.9383 XY= -5.0058 XZ= -0.1331 YZ= -0.0215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4808 YYY= 0.0727 ZZZ= 0.2535 XYY= 8.0113 XXY= -17.4708 XXZ= 0.8134 XZZ= 2.9932 YZZ= -0.5972 YYZ= 0.1885 XYZ= 0.0710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.8358 YYYY= -288.3534 ZZZZ= -56.3560 XXXY= -58.6711 XXXZ= -1.7880 YYYX= -4.9190 YYYZ= -0.0145 ZZZX= -0.4322 ZZZY= -0.0320 XXYY= -185.8098 XXZZ= -168.3831 YYZZ= -66.5067 XXYZ= -0.2649 YYXZ= -0.0914 ZZXY= 1.1538 N-N= 3.416359181148D+02 E-N=-1.489177042361D+03 KE= 3.434832237843D+02 Exact polarizability: 101.915 -1.076 81.277 0.056 0.027 32.638 Approx polarizability: 156.128 0.282 136.878 0.049 0.036 47.972 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113662 0.000121732 0.000285838 2 6 -0.000063212 -0.000101131 -0.000334522 3 6 0.000060074 -0.000031388 -0.000204666 4 6 0.000015085 0.000192479 -0.000086561 5 6 -0.000304478 -0.000159658 -0.000221112 6 6 0.000352720 -0.000022322 -0.000276924 7 1 0.000019979 0.000050800 0.000226455 8 1 -0.000011994 0.000027166 0.000187962 9 1 0.000014796 0.000002404 0.000191755 10 1 -0.000075237 -0.000015274 0.000235277 11 8 -0.000185035 -0.000016421 -0.000776422 12 1 0.000083564 -0.000057229 0.000646896 13 6 0.000079032 0.000024436 0.000241771 14 1 -0.000028716 -0.000018284 0.000127854 15 1 -0.000117845 -0.000161720 -0.000140594 16 1 0.000047605 0.000164411 -0.000103007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776422 RMS 0.000210793 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= 3 J= 2 Difference= 1.6503085090D-04 Isotropic polarizability= 71.95 Bohr**3. 1 2 3 1 0.101921D+03 2 -0.107628D+01 0.812774D+02 3 0.423676D-02 -0.725601D-02 0.326386D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.3167608899D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.0629152421D-03 Max difference in off-diagonal hyperpolarizabilities= 1.9694276485D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.158850D+03 K= 2 block: 1 2 1 -0.160555D+02 2 0.100792D+02 0.405057D+01 K= 3 block: 1 2 3 1 -0.174673D-01 2 -0.553993D-02 -0.317026D+00 3 -0.273250D+02 -0.179895D+02 0.378094D+00 Full mass-weighted force constant matrix: Low frequencies --- -47.1073 -8.0355 -4.1463 -0.0010 -0.0009 -0.0003 Low frequencies --- 16.5772 147.1084 304.5068 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.9436645 0.7075744 31.4867640 Diagonal vibrational hyperpolarizability: 26.4071010 -3.2287057 0.0732681 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 -- -46.9770 147.1013 304.5064 Red. masses -- 1.0500 3.7935 2.9567 Frc consts -- 0.0014 0.0484 0.1615 IR Inten -- 0.0162 0.8588 2.6651 Raman Activ -- 0.5830 0.1252 0.4288 Depolar (P) -- 0.7500 0.7500 0.5835 Depolar (U) -- 0.8571 0.8571 0.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.04 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.14 -0.04 0.08 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.15 -0.02 0.13 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.13 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.16 0.01 0.13 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.15 0.04 0.08 0.00 7 1 0.00 0.00 -0.05 0.00 0.00 0.13 -0.07 0.06 0.00 8 1 0.00 0.00 -0.07 0.00 0.00 0.15 -0.06 0.15 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.16 0.04 0.15 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.14 0.06 0.07 0.00 11 8 0.00 0.00 0.01 0.00 0.00 -0.26 0.01 -0.18 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.34 -0.17 -0.25 0.00 13 6 0.00 0.00 0.02 0.00 0.00 -0.27 0.01 -0.26 0.00 14 1 0.00 0.00 -0.53 0.00 0.00 -0.52 -0.35 -0.40 0.00 15 1 -0.02 -0.49 0.33 0.22 -0.12 -0.29 0.19 -0.40 0.00 16 1 0.02 0.50 0.32 -0.22 0.13 -0.29 0.19 -0.40 0.00 4 5 6 A A A Frequencies -- 333.3673 348.1637 422.4656 Red. masses -- 3.2065 1.1900 3.1486 Frc consts -- 0.2100 0.0850 0.3311 IR Inten -- 1.7278 121.1185 0.1610 Raman Activ -- 1.8560 4.2609 0.0069 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.22 3 6 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.22 4 6 0.00 0.00 -0.25 0.00 0.00 0.04 0.00 0.00 0.01 5 6 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.22 6 6 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 -0.22 7 1 0.00 0.00 0.31 0.00 0.00 0.03 0.00 0.00 0.42 8 1 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.47 9 1 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.46 10 1 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 -0.43 11 8 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.01 12 1 0.00 0.00 -0.54 0.00 0.00 -0.98 0.00 0.00 0.10 13 6 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 -0.01 15 1 -0.28 0.06 0.19 0.04 -0.01 -0.02 0.02 0.00 -0.01 16 1 0.29 -0.06 0.19 -0.04 0.01 -0.02 -0.02 0.00 -0.01 7 8 9 A A A Frequencies -- 425.9598 466.9126 521.2500 Red. masses -- 3.4397 5.9835 2.4324 Frc consts -- 0.3677 0.7686 0.3894 IR Inten -- 7.9056 1.3908 9.0346 Raman Activ -- 0.0905 6.9000 0.0033 Depolar (P) -- 0.7354 0.3921 0.7496 Depolar (U) -- 0.8475 0.5633 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.00 0.25 -0.02 0.00 0.00 0.00 0.26 2 6 0.06 0.17 0.00 0.02 0.09 0.00 0.00 0.00 -0.01 3 6 0.08 -0.08 0.00 -0.04 0.13 0.00 0.00 0.00 -0.09 4 6 -0.02 -0.13 0.00 -0.25 0.02 0.00 0.00 0.00 0.20 5 6 -0.08 -0.10 0.00 -0.02 -0.09 0.00 0.00 0.00 -0.10 6 6 -0.06 0.15 0.00 0.04 -0.13 0.00 0.00 0.00 -0.01 7 1 0.20 0.25 0.01 -0.16 -0.02 0.00 0.00 0.00 -0.42 8 1 0.24 -0.17 -0.01 0.10 0.05 0.00 0.00 0.00 -0.47 9 1 -0.20 -0.17 0.01 0.15 0.01 0.00 0.00 0.00 -0.48 10 1 -0.24 0.26 -0.01 -0.11 -0.04 0.00 0.00 0.00 -0.40 11 8 0.04 -0.23 0.00 0.32 0.03 0.00 0.00 0.00 -0.06 12 1 -0.32 -0.37 0.00 0.34 0.03 0.00 0.00 0.00 -0.07 13 6 -0.03 0.08 0.00 -0.36 -0.02 0.00 0.00 0.00 0.01 14 1 0.20 0.17 0.00 -0.39 -0.03 0.00 0.00 0.00 -0.06 15 1 -0.15 0.18 0.00 -0.34 -0.03 0.00 0.17 0.01 -0.07 16 1 -0.14 0.18 0.00 -0.34 -0.03 0.00 -0.17 -0.01 -0.07 10 11 12 A A A Frequencies -- 658.6126 710.3453 747.5712 Red. masses -- 6.8215 3.4613 4.4887 Frc consts -- 1.7434 1.0290 1.4780 IR Inten -- 0.2309 0.0543 9.1687 Raman Activ -- 6.0909 0.1144 0.7756 Depolar (P) -- 0.7430 0.7500 0.0764 Depolar (U) -- 0.8526 0.8571 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.00 0.26 -0.07 0.00 0.00 2 6 0.29 -0.17 0.00 0.00 0.00 -0.14 0.17 -0.06 0.00 3 6 0.30 0.21 0.00 0.00 0.00 0.17 0.17 0.00 0.00 4 6 0.00 0.10 0.00 0.00 0.00 -0.23 -0.01 0.00 0.00 5 6 -0.29 0.20 0.00 0.00 0.00 0.18 0.18 0.01 0.00 6 6 -0.28 -0.18 0.00 0.00 0.00 -0.14 0.18 0.08 0.00 7 1 0.20 -0.23 0.00 0.00 0.00 -0.51 0.32 0.02 0.00 8 1 0.23 0.25 0.00 0.00 0.00 0.23 0.25 -0.05 0.00 9 1 -0.21 0.25 0.00 0.00 0.00 0.24 0.25 0.06 0.00 10 1 -0.20 -0.23 0.00 0.00 0.00 -0.51 0.36 -0.02 0.00 11 8 -0.01 -0.10 0.00 0.00 0.00 -0.02 -0.24 -0.01 0.00 12 1 -0.08 -0.12 0.00 0.00 0.00 -0.04 -0.18 0.02 0.00 13 6 0.00 0.05 0.00 0.00 0.00 -0.04 -0.31 -0.02 0.00 14 1 0.09 0.09 0.00 0.00 0.00 0.10 -0.29 0.00 0.00 15 1 -0.06 0.10 0.00 -0.25 0.00 0.08 -0.34 0.01 0.00 16 1 -0.05 0.10 0.00 0.25 0.00 0.08 -0.34 0.01 0.00 13 14 15 A A A Frequencies -- 810.4981 836.4453 857.6726 Red. masses -- 1.4115 1.3938 6.0932 Frc consts -- 0.5463 0.5746 2.6408 IR Inten -- 24.1509 20.0924 7.8037 Raman Activ -- 3.9658 3.0794 31.8163 Depolar (P) -- 0.7500 0.7500 0.0990 Depolar (U) -- 0.8571 0.8571 0.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.10 0.03 0.00 0.00 2 6 0.00 0.00 0.14 0.00 0.00 0.00 -0.03 0.28 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.00 0.09 0.31 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.08 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.10 -0.31 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.12 -0.02 -0.28 0.00 7 1 0.00 0.00 -0.82 0.00 0.00 0.08 -0.20 0.19 0.00 8 1 0.00 0.00 -0.51 0.00 0.00 -0.03 0.33 0.19 0.00 9 1 0.00 0.00 0.02 0.00 0.00 -0.62 0.34 -0.19 0.00 10 1 0.00 0.00 0.12 0.00 0.00 -0.74 -0.20 -0.19 0.00 11 8 0.00 0.00 0.02 0.00 0.00 0.02 -0.22 0.00 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.06 -0.17 0.02 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.14 0.00 0.00 14 1 0.00 0.00 0.05 0.00 0.00 0.06 0.15 0.01 0.00 15 1 -0.09 0.00 0.03 -0.11 -0.01 0.04 0.17 -0.01 0.00 16 1 0.09 0.00 0.03 0.11 0.01 0.04 0.16 -0.01 0.00 16 17 18 A A A Frequencies -- 930.9109 952.8898 1015.1130 Red. masses -- 1.2619 1.3012 1.4188 Frc consts -- 0.6443 0.6961 0.8614 IR Inten -- 0.0460 0.2398 7.3719 Raman Activ -- 2.7910 1.1701 4.5297 Depolar (P) -- 0.7500 0.7500 0.6619 Depolar (U) -- 0.8571 0.8571 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.03 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.02 -0.04 0.01 0.00 3 6 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.05 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.10 0.03 0.04 0.00 7 1 0.00 0.00 0.51 0.00 0.00 0.06 -0.18 -0.07 0.00 8 1 0.00 0.00 -0.81 0.00 0.00 -0.19 -0.03 0.10 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 0.75 -0.02 0.04 0.00 10 1 0.00 0.00 0.18 0.00 0.00 -0.60 0.14 -0.02 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.07 0.03 0.00 13 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.15 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.04 0.70 0.14 0.00 15 1 -0.10 -0.01 0.03 0.07 0.01 -0.03 -0.36 0.24 -0.06 16 1 0.10 0.01 0.03 -0.07 -0.01 -0.03 -0.35 0.24 0.06 19 20 21 A A A Frequencies -- 1034.7946 1075.1899 1140.9167 Red. masses -- 2.7017 1.4835 1.2931 Frc consts -- 1.7045 1.0105 0.9917 IR Inten -- 0.6739 4.0459 12.4143 Raman Activ -- 0.1101 0.4458 0.0617 Depolar (P) -- 0.4012 0.7492 0.6224 Depolar (U) -- 0.5726 0.8566 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 0.00 2 6 -0.03 0.21 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 3 6 -0.02 -0.17 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.00 4 6 0.04 -0.01 0.00 0.00 0.00 0.13 0.01 0.04 0.00 5 6 -0.03 0.19 0.00 0.00 0.00 -0.04 0.07 -0.01 0.00 6 6 -0.02 -0.20 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 7 1 0.26 0.38 0.00 0.00 0.00 0.00 0.38 0.15 0.00 8 1 0.25 -0.32 0.00 0.00 0.00 0.13 -0.43 0.17 0.00 9 1 0.21 0.33 0.00 0.00 0.00 0.17 0.46 0.21 0.00 10 1 0.36 -0.42 0.00 0.00 0.00 -0.01 -0.47 0.19 0.00 11 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 13 6 -0.02 -0.02 0.00 0.00 0.00 -0.15 -0.01 -0.04 0.00 14 1 0.05 0.01 0.00 0.00 0.00 0.30 0.15 0.02 0.00 15 1 -0.08 0.03 0.00 -0.60 -0.09 0.18 -0.09 0.06 -0.02 16 1 -0.07 0.03 0.00 0.61 0.09 0.18 -0.09 0.06 0.02 22 23 24 A A A Frequencies -- 1207.8494 1209.7102 1240.6008 Red. masses -- 1.1426 1.3743 3.0109 Frc consts -- 0.9821 1.1850 2.7303 IR Inten -- 26.2231 134.1074 2.2927 Raman Activ -- 6.2362 5.9213 10.4907 Depolar (P) -- 0.4082 0.4876 0.1321 Depolar (U) -- 0.5797 0.6555 0.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.04 -0.11 0.00 0.00 -0.03 0.00 2 6 -0.04 -0.01 0.00 0.04 0.05 0.00 -0.08 0.09 0.00 3 6 0.04 -0.04 0.00 -0.04 0.02 0.00 0.06 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.36 -0.01 0.00 5 6 0.03 0.05 0.00 -0.01 0.02 0.00 0.06 0.00 0.00 6 6 -0.03 0.02 0.00 0.00 0.05 0.00 -0.08 -0.07 0.00 7 1 -0.41 -0.22 0.00 0.36 0.24 0.00 -0.32 -0.03 0.00 8 1 0.46 -0.27 0.00 -0.06 0.03 0.00 -0.32 0.24 0.00 9 1 0.34 0.23 0.00 -0.14 -0.05 0.00 -0.41 -0.28 0.00 10 1 -0.47 0.28 0.00 -0.18 0.16 0.00 -0.32 0.06 0.00 11 8 -0.02 -0.01 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 12 1 0.12 0.05 0.00 0.78 0.29 0.00 0.10 0.03 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 0.00 0.00 14 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.28 -0.04 0.00 15 1 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.22 0.02 0.02 16 1 0.00 -0.01 -0.01 0.03 -0.01 -0.01 -0.22 0.02 -0.02 25 26 27 A A A Frequencies -- 1305.0402 1348.7476 1381.2051 Red. masses -- 3.8368 2.0636 2.0370 Frc consts -- 3.8501 2.2117 2.2896 IR Inten -- 96.2034 2.7584 33.2151 Raman Activ -- 6.6208 1.6705 0.6830 Depolar (P) -- 0.1148 0.6965 0.6018 Depolar (U) -- 0.2060 0.8211 0.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.07 0.00 0.00 0.04 0.00 -0.02 0.15 0.00 2 6 0.09 0.00 0.00 -0.11 -0.07 0.00 -0.09 -0.02 0.00 3 6 -0.07 -0.10 0.00 0.04 -0.04 0.00 0.15 -0.07 0.00 4 6 -0.03 0.02 0.00 0.00 0.23 0.00 0.01 0.06 0.00 5 6 -0.11 0.07 0.00 -0.04 -0.04 0.00 -0.13 -0.09 0.00 6 6 0.12 -0.05 0.00 0.11 -0.08 0.00 0.05 -0.01 0.00 7 1 -0.41 -0.31 0.00 0.39 0.21 0.00 -0.17 -0.06 0.00 8 1 -0.45 0.09 0.00 0.39 -0.23 0.00 -0.38 0.23 0.00 9 1 -0.39 -0.08 0.00 -0.43 -0.27 0.00 0.46 0.26 0.00 10 1 -0.12 0.11 0.00 -0.35 0.18 0.00 0.20 -0.10 0.00 11 8 -0.19 0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 12 1 -0.31 -0.03 0.00 -0.02 0.00 0.00 0.55 0.20 0.00 13 6 0.03 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 14 1 0.01 -0.01 0.00 0.16 0.01 0.00 0.02 0.01 0.00 15 1 -0.01 0.02 0.00 -0.09 0.14 -0.07 -0.01 0.01 -0.01 16 1 -0.01 0.02 0.00 -0.09 0.14 0.07 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1443.1336 1478.9078 1515.6432 Red. masses -- 1.2437 2.3566 1.0444 Frc consts -- 1.5261 3.0368 1.4136 IR Inten -- 0.2521 21.5729 4.9307 Raman Activ -- 33.2569 1.7838 21.7368 Depolar (P) -- 0.4608 0.7054 0.7500 Depolar (U) -- 0.6309 0.8272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.14 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.01 0.15 0.00 0.00 0.00 -0.02 5 6 0.00 -0.01 0.00 0.11 -0.07 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.17 0.02 0.00 0.00 0.00 0.00 7 1 0.03 0.01 0.00 -0.28 -0.26 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.00 0.18 -0.23 0.00 0.00 0.00 -0.01 9 1 0.03 0.01 0.00 -0.06 -0.19 0.00 0.00 0.00 0.01 10 1 0.02 -0.01 0.00 0.34 -0.29 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.36 0.12 0.00 0.00 0.00 0.00 13 6 0.14 0.01 0.00 0.00 -0.07 0.00 0.00 0.00 -0.06 14 1 -0.50 -0.23 0.00 -0.07 -0.08 0.00 0.00 0.01 0.72 15 1 -0.52 0.07 0.24 0.00 0.29 -0.20 0.31 -0.38 0.05 16 1 -0.52 0.07 -0.24 0.00 0.30 0.20 -0.31 0.37 0.05 31 32 33 A A A Frequencies -- 1530.2012 1567.9255 1652.3758 Red. masses -- 1.1373 2.6943 5.5394 Frc consts -- 1.5689 3.9025 8.9111 IR Inten -- 15.0550 93.3590 10.6597 Raman Activ -- 16.8787 0.9517 5.4663 Depolar (P) -- 0.6950 0.7464 0.7494 Depolar (U) -- 0.8200 0.8548 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.19 0.01 0.00 0.00 0.38 0.00 2 6 0.02 -0.02 0.00 -0.11 -0.12 0.00 -0.10 -0.20 0.00 3 6 -0.03 0.00 0.00 -0.10 0.12 0.00 -0.04 0.15 0.00 4 6 0.01 0.05 0.00 0.17 -0.03 0.00 -0.05 -0.29 0.00 5 6 0.04 -0.01 0.00 -0.10 -0.09 0.00 0.16 0.20 0.00 6 6 -0.04 -0.01 0.00 -0.08 0.09 0.00 0.03 -0.20 0.00 7 1 -0.02 -0.04 0.00 0.46 0.19 0.00 0.23 -0.02 0.00 8 1 0.07 -0.06 0.00 0.45 -0.17 0.00 0.19 0.03 0.00 9 1 -0.06 -0.07 0.00 0.41 0.19 0.00 -0.36 -0.09 0.00 10 1 0.05 -0.07 0.00 0.36 -0.14 0.00 -0.20 -0.09 0.00 11 8 -0.01 -0.01 0.00 -0.04 0.01 0.00 -0.02 -0.05 0.00 12 1 0.10 0.04 0.00 -0.13 -0.03 0.00 0.43 0.15 0.00 13 6 -0.01 0.04 0.00 -0.04 0.00 0.00 0.01 0.02 0.00 14 1 0.40 0.19 0.00 -0.07 -0.01 0.00 -0.20 -0.06 0.00 15 1 -0.15 -0.47 0.36 -0.01 0.02 -0.02 0.12 0.09 -0.09 16 1 -0.15 -0.48 -0.35 -0.02 0.02 0.02 0.12 0.09 0.09 34 35 36 A A A Frequencies -- 1679.9640 3039.7741 3089.3810 Red. masses -- 5.9566 1.0376 1.1011 Frc consts -- 9.9048 5.6488 6.1920 IR Inten -- 32.9325 39.8482 24.8134 Raman Activ -- 32.5178 189.5966 99.6025 Depolar (P) -- 0.5406 0.0521 0.7500 Depolar (U) -- 0.7018 0.0990 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.33 0.25 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.23 -0.23 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.28 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.09 14 1 0.03 0.00 0.00 0.15 -0.40 0.00 0.00 0.01 0.02 15 1 0.04 0.00 -0.02 0.22 0.30 0.52 -0.25 -0.35 -0.56 16 1 0.04 0.00 0.02 0.22 0.30 -0.52 0.25 0.34 -0.56 37 38 39 A A A Frequencies -- 3121.2821 3161.1390 3179.9914 Red. masses -- 1.1004 1.0873 1.0892 Frc consts -- 6.3161 6.4018 6.4894 IR Inten -- 18.1445 20.7416 24.5689 Raman Activ -- 56.6395 68.1457 55.3271 Depolar (P) -- 0.7500 0.5630 0.6763 Depolar (U) -- 0.8571 0.7204 0.8069 Atom AN X Y Z X Y Z X Y Z 1 6 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 0.04 -0.07 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 0.00 -0.01 0.00 -0.44 0.77 0.00 -0.06 0.10 0.00 8 1 0.01 0.01 0.00 -0.21 -0.39 0.00 0.14 0.25 0.00 9 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.46 0.80 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.20 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.33 -0.84 0.01 0.00 -0.01 0.00 -0.02 0.04 0.00 15 1 -0.11 -0.13 -0.25 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 -0.11 -0.12 0.24 0.00 0.00 0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 3183.1293 3213.7774 3753.6114 Red. masses -- 1.0931 1.0931 1.0659 Frc consts -- 6.5258 6.6515 8.8486 IR Inten -- 14.0775 8.6831 39.2355 Raman Activ -- 142.2389 134.6901 118.1624 Depolar (P) -- 0.1645 0.2269 0.2850 Depolar (U) -- 0.2826 0.3699 0.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 7 1 -0.22 0.37 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.41 0.74 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 9 1 0.14 -0.25 0.00 -0.12 0.21 0.00 0.00 0.00 0.00 10 1 0.05 0.09 0.00 0.48 0.84 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.92 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 328.420691243.950891561.17067 X 0.99996 -0.00910 -0.00016 Y 0.00910 0.99996 0.00014 Z 0.00016 -0.00014 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26373 0.06963 0.05548 Rotational constants (GHZ): 5.49521 1.45081 1.15602 1 imaginary frequencies ignored. Zero-point vibrational energy 347180.7 (Joules/Mol) 82.97817 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.65 438.12 479.64 500.93 607.83 (Kelvin) 612.86 671.78 749.96 947.60 1022.03 1075.59 1166.12 1203.46 1234.00 1339.37 1370.99 1460.52 1488.84 1546.96 1641.52 1737.82 1740.50 1784.95 1877.66 1940.54 1987.24 2076.34 2127.82 2180.67 2201.62 2255.89 2377.40 2417.09 4373.55 4444.92 4490.82 4548.17 4575.29 4579.81 4623.90 5400.60 Zero-point correction= 0.132234 (Hartree/Particle) Thermal correction to Energy= 0.138758 Thermal correction to Enthalpy= 0.139702 Thermal correction to Gibbs Free Energy= 0.101807 Sum of electronic and zero-point Energies= -346.649914 Sum of electronic and thermal Energies= -346.643391 Sum of electronic and thermal Enthalpies= -346.642447 Sum of electronic and thermal Free Energies= -346.680341 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.072 25.886 79.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.947 Vibrational 85.294 19.924 11.860 Vibration 1 0.617 1.906 2.709 Vibration 2 0.695 1.665 1.392 Vibration 3 0.715 1.609 1.244 Vibration 4 0.726 1.579 1.174 Vibration 5 0.785 1.421 0.884 Vibration 6 0.788 1.414 0.872 Vibration 7 0.824 1.323 0.746 Vibration 8 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.148607D-46 -46.827960 -107.825362 Total V=0 0.989450D+14 13.995394 32.225585 Vib (Bot) 0.117737D-59 -59.929086 -137.991819 Vib (Bot) 1 0.137957D+01 0.139745 0.321774 Vib (Bot) 2 0.622948D+00 -0.205548 -0.473292 Vib (Bot) 3 0.559317D+00 -0.252342 -0.581039 Vib (Bot) 4 0.530552D+00 -0.275272 -0.633837 Vib (Bot) 5 0.414846D+00 -0.382114 -0.879849 Vib (Bot) 6 0.410336D+00 -0.386861 -0.890779 Vib (Bot) 7 0.362193D+00 -0.441060 -1.015579 Vib (Bot) 8 0.309312D+00 -0.509604 -1.173406 Vib (V=0) 0.783913D+01 0.894268 2.059128 Vib (V=0) 1 0.196739D+01 0.293890 0.676706 Vib (V=0) 2 0.129879D+01 0.113539 0.261433 Vib (V=0) 3 0.125022D+01 0.096988 0.223322 Vib (V=0) 4 0.122903D+01 0.089563 0.206226 Vib (V=0) 5 0.114969D+01 0.060581 0.139492 Vib (V=0) 6 0.114682D+01 0.059495 0.136992 Vib (V=0) 7 0.111740D+01 0.048209 0.111005 Vib (V=0) 8 0.108794D+01 0.036605 0.084286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603119 Rotational 0.285883D+06 5.456188 12.563338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160397 -0.000039656 0.000000400 2 6 0.000118429 0.000007273 -0.000000439 3 6 -0.000001841 -0.000067572 0.000001605 4 6 -0.000176693 0.000079721 0.000000626 5 6 0.000286464 0.000189868 -0.000001491 6 6 -0.000149240 -0.000320115 -0.000000736 7 1 -0.000054417 0.000007219 -0.000000052 8 1 -0.000018721 0.000023466 -0.000000146 9 1 -0.000008822 -0.000012554 0.000000340 10 1 0.000050120 0.000058699 0.000000008 11 8 0.000102852 0.000153714 0.000000956 12 1 0.000010190 -0.000100854 -0.000000740 13 6 -0.000052351 -0.000057611 0.000000503 14 1 0.000031198 0.000014554 0.000000944 15 1 0.000012163 0.000031474 0.000011061 16 1 0.000011065 0.000032375 -0.000012838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320115 RMS 0.000090234 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000160( 1) -0.000040( 17) 0.000000( 33) 2 C 0.000118( 2) 0.000007( 18) 0.000000( 34) 3 C -0.000002( 3) -0.000068( 19) 0.000002( 35) 4 C -0.000177( 4) 0.000080( 20) 0.000001( 36) 5 C 0.000286( 5) 0.000190( 21) -0.000001( 37) 6 C -0.000149( 6) -0.000320( 22) -0.000001( 38) 7 H -0.000054( 7) 0.000007( 23) 0.000000( 39) 8 H -0.000019( 8) 0.000023( 24) 0.000000( 40) 9 H -0.000009( 9) -0.000013( 25) 0.000000( 41) 10 H 0.000050( 10) 0.000059( 26) 0.000000( 42) 11 O 0.000103( 11) 0.000154( 27) 0.000001( 43) 12 H 0.000010( 12) -0.000101( 28) -0.000001( 44) 13 C -0.000052( 13) -0.000058( 29) 0.000001( 45) 14 H 0.000031( 14) 0.000015( 30) 0.000001( 46) 15 H 0.000012( 15) 0.000031( 31) 0.000011( 47) 16 H 0.000011( 16) 0.000032( 32) -0.000013( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000320115 RMS 0.000090234 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 --- -0.00009 0.00294 0.00774 0.01007 0.01567 Eigenvalues --- 0.01741 0.02186 0.02897 0.03785 0.04773 Eigenvalues --- 0.05192 0.05713 0.06311 0.06938 0.07306 Eigenvalues --- 0.09582 0.09776 0.10258 0.11697 0.12263 Eigenvalues --- 0.13653 0.17481 0.19383 0.19669 0.22324 Eigenvalues --- 0.26424 0.27806 0.34711 0.42855 0.55410 Eigenvalues --- 0.68074 0.68927 0.75404 0.79421 0.82812 Eigenvalues --- 0.87842 0.95668 1.02735 1.10064 1.13491 Eigenvalues --- 1.26729 1.29674 Eigenvalue 1 out of range, new value = 0.000088 Eigenvector: 1 X1 -0.00005 Y1 0.00001 Z1 0.01220 X2 -0.00001 Y2 0.00008 Z2 -0.06149 X3 -0.00004 Y3 0.00005 Z3 -0.08087 X4 -0.00010 Y4 0.00006 Z4 -0.02262 X5 -0.00004 Y5 0.00000 Z5 0.04329 X6 -0.00005 Y6 -0.00006 Z6 0.06261 X7 0.00000 Y7 0.00009 Z7 -0.11353 X8 -0.00002 Y8 0.00006 Z8 -0.14562 X9 -0.00006 Y9 -0.00003 Z9 0.07728 X10 -0.00005 Y10 -0.00006 Z10 0.10742 X11 0.00004 Y11 -0.00005 Z11 0.02797 X12 0.00009 Y12 0.00001 Z12 -0.01473 X13 0.00007 Y13 0.00001 Z13 0.01466 X14 -0.00301 Y14 0.00146 Z14 -0.52500 X15 -0.42919 Y15 0.21685 Z15 0.31003 X16 0.43269 Y16 -0.21861 Z16 0.30398 Angle between quadratic step and forces= 87.03 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000055 -0.000041 -0.310683 -0.000179 0.310700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.33984 -0.00016 0.00000 -0.00031 -0.00025 -1.34009 Y1 -2.37372 -0.00004 0.00000 -0.00021 -0.00029 -2.37401 Z1 -0.00054 0.00000 0.00000 -0.00024 -0.00038 -0.00092 X2 1.30280 0.00012 0.00000 -0.00001 0.00004 1.30284 Y2 -2.32180 0.00001 0.00000 0.00010 0.00007 -2.32173 Z2 -0.00048 0.00000 0.00000 0.00128 0.00159 0.00111 X3 2.57115 0.00000 0.00000 -0.00018 -0.00016 2.57099 Y3 -0.01279 -0.00007 0.00000 -0.00002 -0.00004 -0.01282 Z3 0.00019 0.00000 0.00000 0.00170 0.00209 0.00229 X4 1.25855 -0.00018 0.00000 -0.00024 -0.00027 1.25828 Y4 2.28551 0.00008 0.00000 0.00027 0.00024 2.28575 Z4 0.00075 0.00000 0.00000 0.00048 0.00052 0.00128 X5 -1.38761 0.00029 0.00000 0.00032 0.00029 -1.38731 Y5 2.18490 0.00019 0.00000 0.00006 -0.00002 2.18487 Z5 0.00085 0.00000 0.00000 -0.00091 -0.00131 -0.00046 X6 -2.68808 -0.00015 0.00000 -0.00019 -0.00017 -2.68825 Y6 -0.10412 -0.00032 0.00000 -0.00045 -0.00055 -0.10467 Z6 0.00018 0.00000 0.00000 -0.00131 -0.00180 -0.00162 X7 2.36757 -0.00005 0.00000 -0.00070 -0.00062 2.36696 Y7 -4.08313 0.00001 0.00000 -0.00021 -0.00022 -4.08335 Z7 -0.00079 0.00000 0.00000 0.00236 0.00295 0.00216 X8 4.62739 -0.00002 0.00000 -0.00023 -0.00021 4.62718 Y8 -0.00713 0.00002 0.00000 0.00040 0.00042 -0.00671 Z8 0.00036 0.00000 0.00000 0.00303 0.00378 0.00414 X9 -2.45998 -0.00001 0.00000 -0.00015 -0.00020 -2.46018 Y9 3.93864 -0.00001 0.00000 -0.00024 -0.00033 3.93830 Z9 0.00151 0.00000 0.00000 -0.00161 -0.00229 -0.00078 X10 -4.73879 0.00005 0.00000 -0.00007 -0.00005 -4.73885 Y10 -0.16559 0.00006 0.00000 0.00100 0.00086 -0.16473 Z10 0.00037 0.00000 0.00000 -0.00223 -0.00307 -0.00270 X11 -2.69830 0.00010 0.00000 0.00042 0.00051 -2.69779 Y11 -4.57854 0.00015 0.00000 -0.00024 -0.00034 -4.57888 Z11 -0.00108 0.00000 0.00000 -0.00054 -0.00080 -0.00187 X12 -1.53005 0.00001 0.00000 -0.00005 0.00006 -1.52999 Y12 -5.98997 -0.00010 0.00000 -0.00081 -0.00089 -5.99087 Z12 -0.00131 0.00000 0.00000 0.00018 0.00021 -0.00110 X13 2.65530 -0.00005 0.00000 0.00011 0.00004 2.65534 Y13 4.77802 -0.00006 0.00000 0.00004 0.00003 4.77805 Z13 0.00037 0.00000 0.00000 -0.00031 -0.00016 0.00022 X14 1.33929 0.00003 0.00000 0.00081 0.00071 1.34000 Y14 6.37417 0.00001 0.00000 0.00051 0.00048 6.37465 Z14 0.01231 0.00000 0.00000 0.01091 0.01075 0.02306 X15 3.88295 0.00001 0.00000 0.00917 0.00881 3.89176 Y15 4.96767 0.00003 0.00000 -0.00424 -0.00414 4.96353 Z15 1.66095 0.00001 0.00000 -0.00648 -0.00613 1.65483 X16 3.86436 0.00001 0.00000 -0.00876 -0.00854 3.85582 Y16 4.97763 0.00003 0.00000 0.00481 0.00473 4.98236 Z16 -1.67273 -0.00001 0.00000 -0.00630 -0.00595 -1.67869 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.010751 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-3.801885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H8O1|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Cresol||0,1|C,-0.7090101818,-1. 2561168629,-0.000283662|C,0.6894123575,-1.2286440092,-0.0002556918|C,1 .3605941555,-0.0067656394,0.0001018914|C,0.6659962555,1.209441666,0.00 03986173|C,-0.7342898825,1.1561969561,0.0004486584|C,-1.4224693755,-0. 0550981234,0.0000937066|H,1.2528662702,-2.1607012707,-0.0004182003|H,2 .4487104436,-0.0037717393,0.0001928789|H,-1.3017656783,2.0842378182,0. 0007983861|H,-2.5076611021,-0.0876248809,0.0001960889|O,-1.4278789738, -2.422858234,-0.0005705003|H,-0.8096699694,-3.1697576004,-0.0006930896 |C,1.4051216861,2.5284173531,0.0001978908|H,0.708721759,3.3730664295,0 .0065125095|H,2.0547676107,2.6287789387,0.8789392117|H,2.0449323675,2. 634050135,-0.8851722476||Version=x86-Win32-G03RevB.04|State=1-A|HF=-34 6.7821484|RMSD=7.228e-009|RMSF=9.023e-005|Dipole=0.5286069,-0.1805775, -0.0002088|DipoleDeriv=0.3572349,0.6481353,0.0001364,0.5867502,1.14753 5,0.0002318,0.000198,0.0003567,0.1514343,-0.1207812,-0.3761282,0.00001 61,-0.0196153,-0.0889892,-0.0000211,0.0000993,0.0000537,-0.1772177,0.1 418949,0.0341498,-0.0000351,-0.1585582,0.0661816,0.0000424,-0.0000437, 0.0001542,-0.1074596,-0.1340734,0.2173535,-0.0000548,0.2084693,0.07664 44,-0.0001342,-0.0007946,-0.0014833,-0.0454816,0.1481493,-0.1240703,-0 .0000401,0.027842,0.0905947,0.0000197,0.0000991,0.0001213,-0.1177859,0 .0839596,0.0824084,-0.0000747,-0.2147649,-0.2706453,0.0000476,-0.00007 96,0.0000709,-0.1469056,0.027326,0.0572473,0.0000064,0.0663059,-0.1346 897,-0.0000618,-0.000056,-0.0000761,0.1197999,-0.124689,-0.0072207,-0. 0000267,-0.0094451,0.0637523,-0.0000395,-0.0000965,-0.0000444,0.099387 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 1 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 12:44:15 2010.