Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4504. 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; ---------- Pyrogallol ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05318 -1.21605 -0.03241 C 1.44815 -1.18402 0.03288 C 2.09309 0.05259 0.09699 C 1.38475 1.25543 0.0812 C -0.01025 1.21752 0.01568 C -0.66554 -0.01704 -0.01394 H 2.00038 -2.11751 0.0258 H 3.17813 0.07978 0.14634 H 1.88762 2.21598 0.11153 O -0.60793 -2.40578 -0.10239 H -1.54212 -2.194 -0.27903 O -2.06766 -0.05193 -0.101 H -2.42841 -0.08002 0.80243 O -0.73209 2.37326 -0.00861 H -1.65451 2.12076 -0.1936 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 0.053182 -1.216052 -0.032406 2 6 0 1.448151 -1.184022 0.032882 3 6 0 2.093089 0.052589 0.096992 4 6 0 1.384754 1.255430 0.081198 5 6 0 -0.010253 1.217521 0.015683 6 6 0 -0.665536 -0.017036 -0.013935 7 1 0 2.000383 -2.117510 0.025799 8 1 0 3.178125 0.079778 0.146338 9 1 0 1.887617 2.215975 0.111528 10 8 0 -0.607931 -2.405776 -0.102385 11 1 0 -1.542122 -2.194005 -0.279025 12 8 0 -2.067656 -0.051931 -0.100999 13 1 0 -2.428409 -0.080024 0.802433 14 8 0 -0.732089 2.373262 -0.008610 15 1 0 -1.654511 2.120763 -0.193596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396863 0.000000 3 C 2.405705 1.396160 0.000000 4 C 2.809664 2.440753 1.395998 0.000000 5 C 2.434875 2.809742 2.405770 1.397060 0.000000 6 C 1.398047 2.414895 2.761732 2.414935 1.398000 7 H 2.146533 1.084625 2.173246 3.429109 3.894252 8 H 3.387683 2.145431 1.086498 2.145362 3.387815 9 H 3.894185 3.429183 2.173170 1.084638 2.146627 10 O 1.362869 2.395507 3.657707 4.172400 3.674159 11 H 1.887381 3.171605 4.289910 4.538167 3.751264 12 O 2.420297 3.696004 4.166764 3.696150 2.420336 13 H 2.854087 4.103503 4.578119 4.104123 2.854833 14 O 3.674289 4.172462 3.657637 2.395546 1.362855 15 H 3.751871 4.538657 4.290255 3.171979 1.887651 6 7 8 9 10 6 C 0.000000 7 H 3.394214 0.000000 8 H 3.848219 2.495934 0.000000 9 H 3.394211 4.335800 2.495989 0.000000 10 O 2.391071 2.627323 4.535864 5.256815 0.000000 11 H 2.361751 3.556418 5.256591 5.600318 0.974044 12 O 1.405254 4.564168 5.253260 4.564291 2.769727 13 H 1.943745 4.936467 5.647054 4.937311 3.089007 14 O 2.391231 5.256865 4.535841 2.627172 4.781571 15 H 2.362316 5.600834 5.256952 3.556521 4.646849 11 12 13 14 15 11 H 0.000000 12 O 2.212772 0.000000 13 H 2.534556 0.973202 0.000000 14 O 4.646418 2.770169 3.090939 0.000000 15 H 4.317076 2.213563 2.536622 0.974083 0.000000 Stoichiometry C6H6O3 Framework group C1[X(C6H6O3)] Deg. of freedom 39 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 1.217421 0.021539 -0.009175 2 6 0 1.220060 1.418268 0.009990 3 6 0 -0.000548 2.095812 0.027695 4 6 0 -1.220693 1.417760 0.010306 5 6 0 -1.217454 0.020837 -0.008964 6 6 0 0.000156 -0.665850 0.008093 7 1 0 2.167424 1.946356 0.004076 8 1 0 -0.000740 3.182227 0.041119 9 1 0 -2.168376 1.945304 0.004543 10 8 0 2.390865 -0.671183 -0.033179 11 1 0 2.158613 -1.605094 -0.183616 12 8 0 0.000624 -2.070517 -0.032540 13 1 0 0.001635 -2.401788 0.882544 14 8 0 -2.390706 -0.672168 -0.033439 15 1 0 -2.158464 -1.606250 -0.183077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3071180 1.8448565 1.0289268 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.300591835841 0.040702438954 -0.017338642055 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 2.300591835841 0.040702438954 -0.017338642055 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 2.300591835841 0.040702438954 -0.017338642055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.300591835841 0.040702438954 -0.017338642055 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.305579138021 2.680137496279 0.018879065595 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 2.305579138021 2.680137496279 0.018879065595 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 2.305579138021 2.680137496279 0.018879065595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.305579138021 2.680137496279 0.018879065595 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.001035098597 3.960510650327 0.052335790572 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.001035098597 3.960510650327 0.052335790572 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.001035098597 3.960510650327 0.052335790572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.001035098597 3.960510650327 0.052335790572 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.306775666473 2.679177751627 0.019476319362 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 -2.306775666473 2.679177751627 0.019476319362 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 -2.306775666473 2.679177751627 0.019476319362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.306775666473 2.679177751627 0.019476319362 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.300654989871 0.039375709874 -0.016938764473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.300654989871 0.039375709874 -0.016938764473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.300654989871 0.039375709874 -0.016938764473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.300654989871 0.039375709874 -0.016938764473 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.000294439777 -1.258275003722 0.015293222228 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 0.000294439777 -1.258275003722 0.015293222228 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 0.000294439777 -1.258275003722 0.015293222228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.000294439777 -1.258275003722 0.015293222228 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.095837702968 3.678080479323 0.007703250523 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 4.095837702968 3.678080479323 0.007703250523 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.001398972640 6.013537112173 0.077704379244 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 -0.001398972640 6.013537112173 0.077704379244 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.097636895148 3.676091703052 0.008585421601 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 -4.097636895148 3.676091703052 0.008585421601 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 31 S 6 bf 97 - 97 4.518079589674 -1.268352397074 -0.062698956022 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 O10 Shell 32 SP 3 bf 98 - 101 4.518079589674 -1.268352397074 -0.062698956022 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 O10 Shell 33 SP 1 bf 102 - 105 4.518079589674 -1.268352397074 -0.062698956022 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 34 D 1 bf 106 - 111 4.518079589674 -1.268352397074 -0.062698956022 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 4.079186782191 -3.033188318340 -0.346983418473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 4.079186782191 -3.033188318340 -0.346983418473 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 0.001178645954 -3.912709277945 -0.061491816258 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 O12 Shell 38 SP 3 bf 115 - 118 0.001178645954 -3.912709277945 -0.061491816258 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 O12 Shell 39 SP 1 bf 119 - 122 0.001178645954 -3.912709277945 -0.061491816258 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 0.001178645954 -3.912709277945 -0.061491816258 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.003089019923 -4.538721375183 1.667767095598 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.003089019923 -4.538721375183 1.667767095598 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 43 S 6 bf 131 - 131 -4.517779555805 -1.270213379751 -0.063190844232 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 O14 Shell 44 SP 3 bf 132 - 135 -4.517779555805 -1.270213379751 -0.063190844232 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 O14 Shell 45 SP 1 bf 136 - 139 -4.517779555805 -1.270213379751 -0.063190844232 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 46 D 1 bf 140 - 145 -4.517779555805 -1.270213379751 -0.063190844232 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -4.078905028064 -3.035373422904 -0.345965743774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -4.078905028064 -3.035373422904 -0.345965743774 0.1612777588D+00 0.1000000000D+01 There are 147 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 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) (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) (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) = -457.896085507 A.U. after 14 cycles Convg = 0.4364D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 36 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 268 with in-core refinement. Isotropic polarizability for W= 0.000000 67.50 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) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19865 -19.17875 -19.17873 -10.25084 -10.25081 Alpha occ. eigenvalues -- -10.23917 -10.19170 -10.18028 -10.18026 -1.08147 Alpha occ. eigenvalues -- -1.06024 -1.04488 -0.84408 -0.73797 -0.73606 Alpha occ. eigenvalues -- -0.63304 -0.60524 -0.56657 -0.55408 -0.52501 Alpha occ. eigenvalues -- -0.47032 -0.45648 -0.44393 -0.40842 -0.39898 Alpha occ. eigenvalues -- -0.39269 -0.38493 -0.36089 -0.36086 -0.32734 Alpha occ. eigenvalues -- -0.31068 -0.23004 -0.21405 Alpha virt. eigenvalues -- 0.00674 0.02021 0.03055 0.10214 0.10334 Alpha virt. eigenvalues -- 0.11585 0.16752 0.17151 0.18034 0.19098 Alpha virt. eigenvalues -- 0.26756 0.26822 0.31249 0.32807 0.37960 Alpha virt. eigenvalues -- 0.38057 0.49887 0.51940 0.51979 0.54182 Alpha virt. eigenvalues -- 0.56933 0.59667 0.60037 0.61010 0.61441 Alpha virt. eigenvalues -- 0.62085 0.63939 0.64796 0.67429 0.67461 Alpha virt. eigenvalues -- 0.72777 0.74358 0.77045 0.79293 0.81463 Alpha virt. eigenvalues -- 0.85373 0.85772 0.88951 0.90860 0.91990 Alpha virt. eigenvalues -- 0.93714 0.95290 0.97170 0.99073 1.00194 Alpha virt. eigenvalues -- 1.01607 1.08345 1.08874 1.12497 1.12844 Alpha virt. eigenvalues -- 1.17082 1.18276 1.22523 1.23180 1.29286 Alpha virt. eigenvalues -- 1.35214 1.37155 1.38001 1.39738 1.45464 Alpha virt. eigenvalues -- 1.47633 1.47974 1.53645 1.66780 1.69255 Alpha virt. eigenvalues -- 1.72690 1.73644 1.74523 1.78386 1.81475 Alpha virt. eigenvalues -- 1.82085 1.83806 1.91425 1.92675 1.92703 Alpha virt. eigenvalues -- 1.93953 1.96844 1.97875 1.98031 2.13463 Alpha virt. eigenvalues -- 2.15125 2.23137 2.23703 2.27875 2.29712 Alpha virt. eigenvalues -- 2.31801 2.32651 2.41374 2.41767 2.44175 Alpha virt. eigenvalues -- 2.47080 2.50845 2.55870 2.60885 2.65784 Alpha virt. eigenvalues -- 2.65816 2.70841 2.73249 2.80753 2.81503 Alpha virt. eigenvalues -- 2.92694 2.94015 3.05932 3.22139 3.42964 Alpha virt. eigenvalues -- 3.77291 3.96336 4.08486 4.15834 4.19188 Alpha virt. eigenvalues -- 4.21275 4.46262 4.51919 4.97134 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19865 -19.17875 -19.17873 -10.25084 -10.25081 1 1 C 1S 0.00003 -0.00001 -0.00007 0.21097 0.97002 2 2S 0.00020 -0.00008 0.00007 0.01069 0.04832 3 2PX 0.00005 -0.00005 0.00039 0.00022 0.00061 4 2PY -0.00001 -0.00005 -0.00019 -0.00007 -0.00052 5 2PZ 0.00001 0.00000 0.00000 0.00001 0.00001 6 3S -0.00199 0.00252 0.00125 -0.01168 -0.01862 7 3PX 0.00239 -0.00152 -0.00533 0.00565 0.00978 8 3PY -0.00111 0.00079 0.00203 -0.00320 -0.00559 9 3PZ -0.00020 0.00006 0.00007 -0.00020 -0.00027 10 4XX 0.00002 0.00005 -0.00003 -0.00179 -0.00831 11 4YY -0.00001 0.00000 -0.00008 -0.00185 -0.00862 12 4ZZ 0.00004 -0.00001 -0.00012 -0.00196 -0.00914 13 4XY -0.00004 0.00000 0.00005 0.00001 -0.00034 14 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 16 2 C 1S 0.00000 0.00002 0.00001 0.00064 0.00349 17 2S -0.00001 0.00009 0.00016 -0.00049 -0.00059 18 2PX 0.00000 -0.00002 -0.00001 0.00007 0.00010 19 2PY -0.00006 0.00002 0.00001 0.00006 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00142 -0.00165 -0.00196 0.00844 0.01127 22 3PX -0.00094 0.00088 0.00201 -0.00439 -0.00551 23 3PY -0.00029 0.00049 0.00078 -0.00274 -0.00404 24 3PZ 0.00005 0.00000 0.00001 0.00002 0.00002 25 4XX 0.00001 0.00000 -0.00005 -0.00006 -0.00024 26 4YY 0.00002 -0.00002 -0.00007 -0.00007 -0.00038 27 4ZZ 0.00001 0.00003 0.00003 -0.00019 -0.00028 28 4XY 0.00000 0.00001 -0.00002 0.00000 0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00000 0.00008 0.00005 32 2S 0.00006 -0.00001 -0.00001 0.00024 0.00015 33 2PX 0.00000 -0.00004 0.00004 0.00008 -0.00013 34 2PY 0.00000 -0.00005 -0.00005 0.00010 0.00006 35 2PZ 0.00001 0.00000 0.00000 0.00001 0.00001 36 3S -0.00150 0.00183 0.00175 -0.00901 -0.00578 37 3PX 0.00000 -0.00005 0.00006 0.00031 -0.00048 38 3PY 0.00064 -0.00071 -0.00068 0.00447 0.00287 39 3PZ -0.00003 -0.00001 -0.00001 0.00005 0.00003 40 4XX -0.00003 0.00005 0.00004 0.00002 0.00001 41 4YY 0.00001 0.00000 0.00000 0.00008 0.00005 42 4ZZ 0.00002 0.00002 0.00002 0.00005 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00002 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00001 0.00001 0.00344 -0.00087 47 2S -0.00001 0.00016 0.00008 -0.00073 -0.00020 48 2PX 0.00000 0.00001 0.00002 -0.00012 -0.00002 49 2PY -0.00006 0.00001 0.00002 0.00022 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00142 -0.00203 -0.00156 0.01375 0.00299 52 3PX 0.00094 -0.00205 -0.00080 0.00684 0.00170 53 3PY -0.00029 0.00080 0.00046 -0.00481 -0.00081 54 3PZ 0.00004 0.00001 0.00000 0.00003 0.00001 55 4XX 0.00001 -0.00005 0.00000 -0.00024 0.00004 56 4YY 0.00002 -0.00007 -0.00002 -0.00038 0.00010 57 4ZZ 0.00001 0.00003 0.00003 -0.00033 -0.00005 58 4XY 0.00000 0.00002 -0.00001 -0.00013 0.00006 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 -0.00007 -0.00001 0.96993 -0.21140 62 2S 0.00020 0.00007 -0.00008 0.04839 -0.01037 63 2PX -0.00005 -0.00039 0.00007 -0.00065 0.00006 64 2PY -0.00001 -0.00019 -0.00004 -0.00050 0.00015 65 2PZ 0.00001 0.00000 0.00000 0.00002 0.00001 66 3S -0.00199 0.00135 0.00247 -0.02179 -0.00288 67 3PX -0.00239 0.00540 0.00130 -0.01125 -0.00107 68 3PY -0.00111 0.00207 0.00070 -0.00641 -0.00059 69 3PZ -0.00020 0.00007 0.00005 -0.00033 -0.00007 70 4XX 0.00002 -0.00003 0.00005 -0.00830 0.00183 71 4YY -0.00001 -0.00008 0.00001 -0.00861 0.00190 72 4ZZ 0.00004 -0.00012 0.00000 -0.00913 0.00202 73 4XY 0.00004 -0.00005 0.00000 0.00031 -0.00015 74 4XZ -0.00002 0.00000 0.00000 0.00001 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 76 6 C 1S -0.00006 0.00005 0.00005 0.02658 0.01711 77 2S 0.00001 0.00031 0.00029 0.00028 0.00018 78 2PX 0.00000 0.00005 -0.00005 0.00020 -0.00030 79 2PY -0.00040 0.00000 0.00000 -0.00023 -0.00015 80 2PZ -0.00007 0.00000 0.00000 0.00002 0.00001 81 3S 0.00135 -0.00391 -0.00375 0.01513 0.00971 82 3PX 0.00000 0.00028 -0.00029 -0.00121 0.00187 83 3PY 0.00462 -0.00378 -0.00362 0.01025 0.00659 84 3PZ 0.00039 -0.00001 -0.00001 0.00000 0.00000 85 4XX -0.00005 -0.00009 -0.00008 -0.00085 -0.00055 86 4YY 0.00008 0.00005 0.00005 -0.00066 -0.00043 87 4ZZ -0.00009 0.00007 0.00007 -0.00061 -0.00039 88 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 90 4YZ 0.00000 0.00001 0.00001 -0.00003 -0.00002 91 7 H 1S 0.00004 -0.00003 -0.00006 0.00015 0.00017 92 2S 0.00020 -0.00024 -0.00077 0.00127 0.00174 93 8 H 1S 0.00000 0.00001 0.00000 -0.00009 -0.00005 94 2S -0.00012 0.00007 0.00006 -0.00072 -0.00046 95 9 H 1S 0.00004 -0.00006 -0.00003 0.00022 0.00006 96 2S 0.00020 -0.00078 -0.00021 0.00211 0.00043 97 10 O 1S -0.00002 0.02094 0.99244 0.00003 0.00016 98 2S 0.00017 0.00052 0.02550 0.00024 0.00117 99 2PX -0.00004 -0.00003 -0.00092 0.00004 0.00002 100 2PY 0.00005 -0.00002 -0.00048 0.00001 0.00000 101 2PZ -0.00001 0.00000 -0.00011 -0.00001 0.00000 102 3S -0.00124 0.00070 0.01486 -0.00196 -0.00658 103 3PX 0.00038 0.00000 -0.00104 0.00033 0.00250 104 3PY -0.00053 0.00010 0.00096 -0.00036 -0.00145 105 3PZ 0.00001 -0.00001 0.00003 0.00003 -0.00003 106 4XX 0.00007 -0.00022 -0.00829 0.00006 -0.00007 107 4YY 0.00012 -0.00019 -0.00829 0.00007 0.00042 108 4ZZ 0.00011 -0.00017 -0.00829 0.00014 0.00092 109 4XY 0.00005 0.00000 -0.00009 0.00010 0.00057 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 111 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00003 112 11 H 1S 0.00000 0.00002 0.00040 0.00003 0.00022 113 2S -0.00049 -0.00004 -0.00109 0.00007 -0.00018 114 12 O 1S 0.99270 0.00012 0.00011 -0.00012 -0.00007 115 2S 0.02561 0.00026 0.00024 -0.00059 -0.00038 116 2PX 0.00000 0.00003 -0.00003 0.00000 0.00000 117 2PY 0.00043 0.00005 0.00004 -0.00007 -0.00004 118 2PZ 0.00089 0.00000 0.00000 0.00003 0.00002 119 3S 0.01382 -0.00181 -0.00173 0.00386 0.00248 120 3PX 0.00000 -0.00020 0.00021 0.00012 -0.00018 121 3PY 0.00116 -0.00062 -0.00060 0.00114 0.00073 122 3PZ -0.00015 -0.00002 -0.00002 -0.00008 -0.00005 123 4XX -0.00821 0.00019 0.00018 -0.00031 -0.00020 124 4YY -0.00821 0.00008 0.00008 -0.00020 -0.00013 125 4ZZ -0.00826 0.00015 0.00014 -0.00034 -0.00022 126 4XY 0.00000 -0.00002 0.00002 0.00000 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ -0.00001 -0.00001 -0.00001 0.00002 0.00001 129 13 H 1S 0.00033 0.00000 0.00000 -0.00004 -0.00003 130 2S -0.00085 -0.00009 -0.00008 0.00041 0.00026 131 14 O 1S -0.00002 0.99244 -0.02096 0.00016 -0.00004 132 2S 0.00017 0.02550 -0.00056 0.00117 -0.00027 133 2PX 0.00004 0.00092 -0.00001 -0.00003 -0.00003 134 2PY 0.00005 -0.00048 0.00000 0.00001 0.00000 135 2PZ -0.00001 -0.00011 0.00001 -0.00001 -0.00001 136 3S -0.00124 0.01488 0.00007 -0.00680 0.00095 137 3PX -0.00038 0.00104 -0.00005 -0.00241 0.00074 138 3PY -0.00053 0.00096 0.00006 -0.00147 0.00027 139 3PZ 0.00001 0.00003 -0.00001 -0.00001 0.00004 140 4XX 0.00007 -0.00829 0.00013 -0.00004 0.00008 141 4YY 0.00012 -0.00829 0.00016 0.00042 -0.00011 142 4ZZ 0.00011 -0.00829 0.00018 0.00090 -0.00025 143 4XY -0.00005 0.00009 0.00000 -0.00056 0.00014 144 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 145 4YZ 0.00001 0.00000 0.00000 -0.00003 0.00001 146 15 H 1S 0.00000 0.00040 0.00000 0.00021 -0.00007 147 2S -0.00049 -0.00109 0.00001 -0.00013 0.00014 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.23917 -10.19170 -10.18028 -10.18026 -1.08147 1 1 C 1S -0.02295 -0.00008 0.00159 -0.00374 -0.04737 2 2S -0.00201 0.00011 0.00012 -0.00089 0.09046 3 2PX 0.00021 0.00001 0.00002 0.00000 0.02761 4 2PY 0.00013 -0.00002 0.00013 -0.00034 -0.04164 5 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00080 6 3S 0.01257 -0.00474 -0.00033 0.01056 0.02186 7 3PX -0.00800 0.00186 -0.00084 -0.00325 -0.01526 8 3PY 0.00230 -0.00184 0.00020 0.00415 -0.01076 9 3PZ 0.00012 -0.00006 0.00001 0.00011 -0.00052 10 4XX 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52 3PX 0.18858 53 3PY 0.20784 54 3PZ 0.46619 55 4XX 0.01175 56 4YY 0.00329 57 4ZZ -0.02443 58 4XY 0.01068 59 4XZ 0.00306 60 4YZ 0.00477 61 5 C 1S 1.99206 62 2S 0.71610 63 2PX 0.67304 64 2PY 0.76731 65 2PZ 0.59096 66 3S 0.40779 67 3PX 0.03105 68 3PY 0.07899 69 3PZ 0.37046 70 4XX 0.00742 71 4YY 0.00322 72 4ZZ -0.02677 73 4XY 0.02245 74 4XZ 0.01422 75 4YZ 0.01008 76 6 C 1S 1.99189 77 2S 0.69573 78 2PX 0.78060 79 2PY 0.59118 80 2PZ 0.69409 81 3S 0.42004 82 3PX 0.16945 83 3PY 0.00727 84 3PZ 0.47196 85 4XX 0.00372 86 4YY 0.00899 87 4ZZ -0.02525 88 4XY 0.02183 89 4XZ 0.00634 90 4YZ 0.00956 91 7 H 1S 0.52939 92 2S 0.33322 93 8 H 1S 0.53358 94 2S 0.33385 95 9 H 1S 0.52939 96 2S 0.33321 97 10 O 1S 1.99222 98 2S 0.89858 99 2PX 0.95168 100 2PY 0.86876 101 2PZ 1.11046 102 3S 1.00932 103 3PX 0.58810 104 3PY 0.47308 105 3PZ 0.73148 106 4XX -0.00101 107 4YY 0.02439 108 4ZZ -0.01330 109 4XY 0.00775 110 4XZ 0.00511 111 4YZ 0.00156 112 11 H 1S 0.46700 113 2S 0.12065 114 12 O 1S 1.99228 115 2S 0.89306 116 2PX 1.13317 117 2PY 0.86371 118 2PZ 0.92457 119 3S 1.03598 120 3PX 0.75773 121 3PY 0.50656 122 3PZ 0.55799 123 4XX -0.01335 124 4YY 0.00873 125 4ZZ 0.01528 126 4XY 0.00309 127 4XZ 0.00140 128 4YZ 0.00745 129 13 H 1S 0.46888 130 2S 0.11293 131 14 O 1S 1.99222 132 2S 0.89858 133 2PX 0.95171 134 2PY 0.86868 135 2PZ 1.11051 136 3S 1.00932 137 3PX 0.58815 138 3PY 0.47299 139 3PZ 0.73152 140 4XX -0.00101 141 4YY 0.02440 142 4ZZ -0.01331 143 4XY 0.00775 144 4XZ 0.00511 145 4YZ 0.00156 146 15 H 1S 0.46697 147 2S 0.12065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.617462 0.536525 -0.006206 -0.036819 -0.010152 0.383476 2 C 0.536525 4.980153 0.528269 -0.038724 -0.036828 -0.057819 3 C -0.006206 0.528269 4.854743 0.528411 -0.006219 -0.044684 4 C -0.036819 -0.038724 0.528411 4.980051 0.536418 -0.057834 5 C -0.010152 -0.036828 -0.006219 0.536418 4.617496 0.383562 6 C 0.383476 -0.057819 -0.044684 -0.057834 0.383562 5.185398 7 H -0.035087 0.348833 -0.042665 0.004726 0.000010 0.007026 8 H 0.004487 -0.041132 0.361086 -0.041136 0.004487 0.000538 9 H 0.000010 0.004726 -0.042671 0.348836 -0.035092 0.007028 10 O 0.297274 -0.050837 0.003030 0.000168 0.004748 -0.057560 11 H -0.036925 0.006293 -0.000144 -0.000101 0.001490 -0.013087 12 O -0.060076 0.003697 0.000077 0.003694 -0.060071 0.214608 13 H -0.001856 -0.000107 0.000030 -0.000107 -0.001831 -0.032609 14 O 0.004746 0.000168 0.003029 -0.050835 0.297293 -0.057568 15 H 0.001489 -0.000101 -0.000143 0.006289 -0.036908 -0.013068 7 8 9 10 11 12 1 C -0.035087 0.004487 0.000010 0.297274 -0.036925 -0.060076 2 C 0.348833 -0.041132 0.004726 -0.050837 0.006293 0.003697 3 C -0.042665 0.361086 -0.042671 0.003030 -0.000144 0.000077 4 C 0.004726 -0.041136 0.348836 0.000168 -0.000101 0.003694 5 C 0.000010 0.004487 -0.035092 0.004748 0.001490 -0.060071 6 C 0.007026 0.000538 0.007028 -0.057560 -0.013087 0.214608 7 H 0.587695 -0.006017 -0.000137 -0.001361 -0.000370 -0.000054 8 H -0.006017 0.591241 -0.006018 -0.000058 0.000005 0.000001 9 H -0.000137 -0.006018 0.587696 0.000002 0.000000 -0.000054 10 O -0.001361 -0.000058 0.000002 8.226134 0.237380 -0.012296 11 H -0.000370 0.000005 0.000000 0.237380 0.365156 0.029750 12 O -0.000054 0.000001 -0.000054 -0.012296 0.029750 8.314663 13 H 0.000003 0.000000 0.000003 0.001569 -0.001765 0.236296 14 O 0.000002 -0.000058 -0.001359 -0.000011 0.000003 -0.012265 15 H 0.000000 0.000005 -0.000370 0.000003 -0.000037 0.029689 13 14 15 1 C -0.001856 0.004746 0.001489 2 C -0.000107 0.000168 -0.000101 3 C 0.000030 0.003029 -0.000143 4 C -0.000107 -0.050835 0.006289 5 C -0.001831 0.297293 -0.036908 6 C -0.032609 -0.057568 -0.013068 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000058 0.000005 9 H 0.000003 -0.001359 -0.000370 10 O 0.001569 -0.000011 0.000003 11 H -0.001765 0.000003 -0.000037 12 O 0.236296 -0.012265 0.029689 13 H 0.382389 0.001555 -0.001757 14 O 0.001555 8.226071 0.237408 15 H -0.001757 0.237408 0.365124 Mulliken atomic charges: 1 1 C 0.341654 2 C -0.183117 3 C -0.135943 4 C -0.183037 5 C 0.341597 6 C 0.152593 7 H 0.137395 8 H 0.132570 9 H 0.137399 10 O -0.648186 11 H 0.412351 12 O -0.687659 13 H 0.418186 14 O -0.648180 15 H 0.412377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341654 2 C -0.045723 3 C -0.003373 4 C -0.045637 5 C 0.341597 6 C 0.152593 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.235835 11 H 0.000000 12 O -0.269473 13 H 0.000000 14 O -0.235803 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.567417 2 C -0.210158 3 C 0.131976 4 C -0.210037 5 C 0.567488 6 C 0.134635 7 H 0.043457 8 H 0.022136 9 H 0.043452 10 O -0.693809 11 H 0.310025 12 O -0.566475 13 H 0.243714 14 O -0.693849 15 H 0.310029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.567417 2 C -0.166701 3 C 0.154111 4 C -0.166585 5 C 0.567488 6 C 0.134635 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.383784 11 H 0.000000 12 O -0.322762 13 H 0.000000 14 O -0.383820 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.5918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -1.8661 Z= 1.0882 Tot= 2.1602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0756 YY= -40.5874 ZZ= -51.8405 XY= -0.0035 XZ= -0.0007 YZ= -3.1549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5744 YY= 8.9138 ZZ= -2.3393 XY= -0.0035 XZ= -0.0007 YZ= -3.1549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -23.1454 ZZZ= 1.4442 XYY= 0.0046 XXY= -8.8333 XXZ= -2.3050 XZZ= 0.0058 YZZ= -13.2146 YYZ= 9.0050 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.4876 YYYY= -524.7619 ZZZZ= -50.1462 XXXY= -0.0099 XXXZ= -0.0167 YYYX= 0.0062 YYYZ= -24.1764 ZZZX= 0.0056 ZZZY= -4.9819 XXYY= -165.8824 XXZZ= -124.5952 YYZZ= -104.9740 XXYZ= 4.7728 YYXZ= 0.0138 ZZXY= -0.0062 N-N= 4.368491860267D+02 E-N=-1.944103579179D+03 KE= 4.538205381695D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19865 29.02660 2 (A)--O -19.17875 29.02530 3 (A)--O -19.17873 29.02532 4 (A)--O -10.25084 15.88434 5 (A)--O -10.25081 15.88408 6 (A)--O -10.23917 15.88328 7 (A)--O -10.19170 15.88056 8 (A)--O -10.18028 15.87926 9 (A)--O -10.18026 15.88049 10 (A)--O -1.08147 2.40987 11 (A)--O -1.06024 2.55218 12 (A)--O -1.04488 2.69926 13 (A)--O -0.84408 1.60885 14 (A)--O -0.73797 1.78209 15 (A)--O -0.73606 1.80216 16 (A)--O -0.63304 1.71890 17 (A)--O -0.60524 1.75834 18 (A)--O -0.56657 1.71746 19 (A)--O -0.55408 1.71239 20 (A)--O -0.52501 1.76608 21 (A)--O -0.47032 1.44198 22 (A)--O -0.45648 1.64600 23 (A)--O -0.44393 1.69111 24 (A)--O -0.40842 2.06086 25 (A)--O -0.39898 1.84427 26 (A)--O -0.39269 1.68315 27 (A)--O -0.38493 1.70283 28 (A)--O -0.36089 1.71282 29 (A)--O -0.36086 2.35650 30 (A)--O -0.32734 2.16049 31 (A)--O -0.31068 1.57519 32 (A)--O -0.23004 1.57118 33 (A)--O -0.21405 1.56706 34 (A)--V 0.00674 1.50976 35 (A)--V 0.02021 1.66405 36 (A)--V 0.03055 1.43779 37 (A)--V 0.10214 1.33361 38 (A)--V 0.10334 1.54201 39 (A)--V 0.11585 1.29677 40 (A)--V 0.16752 1.10276 41 (A)--V 0.17151 1.91902 42 (A)--V 0.18034 1.97241 43 (A)--V 0.19098 1.32248 44 (A)--V 0.26756 2.49081 45 (A)--V 0.26822 2.70222 46 (A)--V 0.31249 1.69867 47 (A)--V 0.32807 2.13290 48 (A)--V 0.37960 2.31418 49 (A)--V 0.38057 2.10097 50 (A)--V 0.49887 2.21412 51 (A)--V 0.51940 1.99464 52 (A)--V 0.51979 2.15474 53 (A)--V 0.54182 1.71969 54 (A)--V 0.56933 2.03750 55 (A)--V 0.59667 2.12144 56 (A)--V 0.60037 2.22724 57 (A)--V 0.61010 2.29550 58 (A)--V 0.61441 2.11613 59 (A)--V 0.62085 1.98718 60 (A)--V 0.63939 3.05533 61 (A)--V 0.64796 2.31872 62 (A)--V 0.67429 2.21989 63 (A)--V 0.67461 2.23641 64 (A)--V 0.72777 2.37554 65 (A)--V 0.74358 2.86505 66 (A)--V 0.77045 2.87848 67 (A)--V 0.79293 2.36253 68 (A)--V 0.81463 2.77316 69 (A)--V 0.85373 2.95888 70 (A)--V 0.85772 2.70794 71 (A)--V 0.88951 3.25133 72 (A)--V 0.90860 2.66016 73 (A)--V 0.91990 2.61990 74 (A)--V 0.93714 3.10226 75 (A)--V 0.95290 2.94691 76 (A)--V 0.97170 3.38660 77 (A)--V 0.99073 2.67293 78 (A)--V 1.00194 2.82861 79 (A)--V 1.01607 2.53938 80 (A)--V 1.08345 2.51540 81 (A)--V 1.08874 2.83724 82 (A)--V 1.12497 2.99107 83 (A)--V 1.12844 2.64654 84 (A)--V 1.17082 3.00085 85 (A)--V 1.18276 2.57187 86 (A)--V 1.22523 2.54230 87 (A)--V 1.23180 2.53812 88 (A)--V 1.29286 2.97061 89 (A)--V 1.35214 2.59243 90 (A)--V 1.37155 2.54426 91 (A)--V 1.38001 2.56902 92 (A)--V 1.39738 2.53831 93 (A)--V 1.45464 2.69132 94 (A)--V 1.47633 2.65901 95 (A)--V 1.47974 2.65074 96 (A)--V 1.53645 2.81479 97 (A)--V 1.66780 2.87756 98 (A)--V 1.69255 2.78488 99 (A)--V 1.72690 2.89943 100 (A)--V 1.73644 2.93749 101 (A)--V 1.74523 3.10307 102 (A)--V 1.78386 3.16795 103 (A)--V 1.81475 2.95223 104 (A)--V 1.82085 3.11302 105 (A)--V 1.83806 3.08630 106 (A)--V 1.91425 3.23976 107 (A)--V 1.92675 3.39814 108 (A)--V 1.92703 3.65552 109 (A)--V 1.93953 3.39830 110 (A)--V 1.96844 3.34750 111 (A)--V 1.97875 3.19048 112 (A)--V 1.98031 3.43416 113 (A)--V 2.13463 3.58804 114 (A)--V 2.15125 3.36994 115 (A)--V 2.23137 3.45255 116 (A)--V 2.23703 3.70460 117 (A)--V 2.27875 3.77526 118 (A)--V 2.29712 3.65407 119 (A)--V 2.31801 3.65999 120 (A)--V 2.32651 3.67430 121 (A)--V 2.41374 3.77768 122 (A)--V 2.41767 3.79161 123 (A)--V 2.44175 3.67410 124 (A)--V 2.47080 3.97496 125 (A)--V 2.50845 4.38479 126 (A)--V 2.55870 4.18814 127 (A)--V 2.60885 3.89965 128 (A)--V 2.65784 3.99657 129 (A)--V 2.65816 4.33338 130 (A)--V 2.70841 4.58336 131 (A)--V 2.73249 4.51987 132 (A)--V 2.80753 4.61200 133 (A)--V 2.81503 4.65300 134 (A)--V 2.92694 4.62249 135 (A)--V 2.94015 4.75247 136 (A)--V 3.05932 4.88394 137 (A)--V 3.22139 5.07237 138 (A)--V 3.42964 5.26554 139 (A)--V 3.77291 10.54861 140 (A)--V 3.96336 10.55188 141 (A)--V 4.08486 10.17856 142 (A)--V 4.15834 10.29202 143 (A)--V 4.19188 10.69018 144 (A)--V 4.21275 10.44045 145 (A)--V 4.46262 10.48899 146 (A)--V 4.51919 10.69570 147 (A)--V 4.97134 11.39432 Total kinetic energy from orbitals= 4.538205381695D+02 Exact polarizability: 85.904 -0.001 87.669 -0.001 -0.562 28.936 Approx polarizability: 147.947 0.002 140.781 -0.003 0.424 43.815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015022 -0.000009048 0.000013437 2 6 0.000047864 0.000057947 0.000006611 3 6 -0.000000929 -0.000077228 -0.000003087 4 6 -0.000104912 0.000027995 -0.000009963 5 6 0.000081155 0.000008119 -0.000034800 6 6 -0.000038265 0.000012589 0.000026266 7 1 -0.000001448 -0.000011250 -0.000000704 8 1 -0.000009367 0.000003987 0.000003112 9 1 -0.000000786 0.000002160 -0.000001087 10 8 0.000002148 0.000001894 -0.000011172 11 1 -0.000001107 0.000000614 0.000004582 12 8 0.000010997 0.000004106 0.000002957 13 1 0.000007066 0.000006891 -0.000026343 14 8 -0.000032993 -0.000002045 0.000020164 15 1 0.000055598 -0.000026731 0.000010025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104912 RMS 0.000030173 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000015( 1) -0.000009( 16) 0.000013( 31) 2 C 0.000048( 2) 0.000058( 17) 0.000007( 32) 3 C -0.000001( 3) -0.000077( 18) -0.000003( 33) 4 C -0.000105( 4) 0.000028( 19) -0.000010( 34) 5 C 0.000081( 5) 0.000008( 20) -0.000035( 35) 6 C -0.000038( 6) 0.000013( 21) 0.000026( 36) 7 H -0.000001( 7) -0.000011( 22) -0.000001( 37) 8 H -0.000009( 8) 0.000004( 23) 0.000003( 38) 9 H -0.000001( 9) 0.000002( 24) -0.000001( 39) 10 O 0.000002( 10) 0.000002( 25) -0.000011( 40) 11 H -0.000001( 11) 0.000001( 26) 0.000005( 41) 12 O 0.000011( 12) 0.000004( 27) 0.000003( 42) 13 H 0.000007( 13) 0.000007( 28) -0.000026( 43) 14 O -0.000033( 14) -0.000002( 29) 0.000020( 44) 15 H 0.000056( 15) -0.000027( 30) 0.000010( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000104912 RMS 0.000030173 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.896238633 A.U. after 10 cycles Convg = 0.4156D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 67.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19866 -19.18227 -19.17525 -10.25195 -10.24972 Alpha occ. eigenvalues -- -10.23917 -10.19170 -10.18157 -10.17898 -1.08172 Alpha occ. eigenvalues -- -1.06045 -1.04447 -0.84410 -0.73799 -0.73607 Alpha occ. eigenvalues -- -0.63308 -0.60527 -0.56673 -0.55394 -0.52498 Alpha occ. eigenvalues -- -0.47038 -0.45649 -0.44398 -0.40870 -0.39936 Alpha occ. eigenvalues -- -0.39240 -0.38472 -0.36202 -0.35954 -0.32732 Alpha occ. eigenvalues -- -0.31067 -0.23007 -0.21399 Alpha virt. eigenvalues -- 0.00674 0.02020 0.03045 0.10074 0.10374 Alpha virt. eigenvalues -- 0.11665 0.16722 0.17151 0.18034 0.19146 Alpha virt. eigenvalues -- 0.26660 0.26916 0.31245 0.32813 0.37957 Alpha virt. eigenvalues -- 0.38061 0.49876 0.51911 0.52009 0.54182 Alpha virt. eigenvalues -- 0.56934 0.59664 0.60035 0.61005 0.61444 Alpha virt. eigenvalues -- 0.62085 0.63941 0.64801 0.67416 0.67477 Alpha virt. eigenvalues -- 0.72701 0.74424 0.77043 0.79299 0.81461 Alpha virt. eigenvalues -- 0.85311 0.85823 0.88943 0.90873 0.91975 Alpha virt. eigenvalues -- 0.93712 0.95248 0.97223 0.99077 1.00196 Alpha virt. eigenvalues -- 1.01607 1.08342 1.08874 1.12485 1.12866 Alpha virt. eigenvalues -- 1.17060 1.18292 1.22509 1.23189 1.29298 Alpha virt. eigenvalues -- 1.35211 1.37139 1.38014 1.39745 1.45464 Alpha virt. eigenvalues -- 1.47628 1.47979 1.53646 1.66774 1.69248 Alpha virt. eigenvalues -- 1.72641 1.73692 1.74529 1.78384 1.81443 Alpha virt. eigenvalues -- 1.82113 1.83807 1.91419 1.92656 1.92723 Alpha virt. eigenvalues -- 1.93958 1.96846 1.97874 1.98032 2.13464 Alpha virt. eigenvalues -- 2.15125 2.23137 2.23700 2.27874 2.29713 Alpha virt. eigenvalues -- 2.31800 2.32652 2.41290 2.41839 2.44174 Alpha virt. eigenvalues -- 2.47089 2.50843 2.55870 2.60887 2.65768 Alpha virt. eigenvalues -- 2.65832 2.70841 2.73249 2.80752 2.81503 Alpha virt. eigenvalues -- 2.92683 2.94026 3.05933 3.22139 3.42964 Alpha virt. eigenvalues -- 3.77287 3.96334 4.08486 4.15834 4.19185 Alpha virt. eigenvalues -- 4.21279 4.46263 4.51919 4.97134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.623206 0.537109 -0.005963 -0.036884 -0.010143 0.384977 2 C 0.537109 4.982378 0.527830 -0.038723 -0.036775 -0.057103 3 C -0.005963 0.527830 4.854833 0.528747 -0.006441 -0.044678 4 C -0.036884 -0.038723 0.528747 4.978115 0.535732 -0.058568 5 C -0.010143 -0.036775 -0.006441 0.535732 4.612142 0.381948 6 C 0.384977 -0.057103 -0.044678 -0.058568 0.381948 5.185508 7 H -0.036861 0.347679 -0.043450 0.004843 -0.000020 0.007175 8 H 0.004541 -0.042148 0.361088 -0.040124 0.004434 0.000538 9 H 0.000038 0.004613 -0.041896 0.349824 -0.033388 0.006884 10 O 0.293963 -0.050693 0.003032 0.000157 0.004780 -0.057404 11 H -0.037808 0.006262 -0.000137 -0.000104 0.001506 -0.013010 12 O -0.060298 0.003696 0.000077 0.003695 -0.059846 0.214593 13 H -0.001885 -0.000101 0.000030 -0.000113 -0.001801 -0.032612 14 O 0.004714 0.000180 0.003027 -0.050987 0.300521 -0.057707 15 H 0.001474 -0.000098 -0.000150 0.006321 -0.036034 -0.013146 7 8 9 10 11 12 1 C -0.036861 0.004541 0.000038 0.293963 -0.037808 -0.060298 2 C 0.347679 -0.042148 0.004613 -0.050693 0.006262 0.003696 3 C -0.043450 0.361088 -0.041896 0.003032 -0.000137 0.000077 4 C 0.004843 -0.040124 0.349824 0.000157 -0.000104 0.003695 5 C -0.000020 0.004434 -0.033388 0.004780 0.001506 -0.059846 6 C 0.007175 0.000538 0.006884 -0.057404 -0.013010 0.214593 7 H 0.601412 -0.006151 -0.000137 -0.001385 -0.000388 -0.000055 8 H -0.006151 0.591242 -0.005889 -0.000058 0.000005 0.000001 9 H -0.000137 -0.005889 0.574361 0.000002 0.000000 -0.000053 10 O -0.001385 -0.000058 0.000002 8.236420 0.237063 -0.012498 11 H -0.000388 0.000005 0.000000 0.237063 0.367623 0.030474 12 O -0.000055 0.000001 -0.000053 -0.012498 0.030474 8.314648 13 H 0.000003 0.000000 0.000003 0.001551 -0.001775 0.236294 14 O 0.000002 -0.000058 -0.001339 -0.000011 0.000004 -0.012067 15 H 0.000000 0.000005 -0.000353 0.000003 -0.000037 0.028983 13 14 15 1 C -0.001885 0.004714 0.001474 2 C -0.000101 0.000180 -0.000098 3 C 0.000030 0.003027 -0.000150 4 C -0.000113 -0.050987 0.006321 5 C -0.001801 0.300521 -0.036034 6 C -0.032612 -0.057707 -0.013146 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000058 0.000005 9 H 0.000003 -0.001339 -0.000353 10 O 0.001551 -0.000011 0.000003 11 H -0.001775 0.000004 -0.000037 12 O 0.236294 -0.012067 0.028983 13 H 0.382394 0.001573 -0.001747 14 O 0.001573 8.215844 0.237686 15 H -0.001747 0.237686 0.362707 Mulliken atomic charges: 1 1 C 0.339820 2 C -0.184108 3 C -0.135951 4 C -0.181931 5 C 0.343383 6 C 0.152604 7 H 0.127333 8 H 0.132573 9 H 0.147330 10 O -0.654921 11 H 0.410322 12 O -0.687644 13 H 0.418185 14 O -0.641380 15 H 0.414386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339820 2 C -0.056776 3 C -0.003379 4 C -0.034602 5 C 0.343383 6 C 0.152604 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.244599 11 H 0.000000 12 O -0.269459 13 H 0.000000 14 O -0.226994 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.563672 2 C -0.212073 3 C 0.131981 4 C -0.208144 5 C 0.571322 6 C 0.134553 7 H 0.035668 8 H 0.022141 9 H 0.051146 10 O -0.699463 11 H 0.308142 12 O -0.566425 13 H 0.243703 14 O -0.688114 15 H 0.311892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.563672 2 C -0.176404 3 C 0.154121 4 C -0.156998 5 C 0.571322 6 C 0.134553 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.391321 11 H 0.000000 12 O -0.322723 13 H 0.000000 14 O -0.376222 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.5933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4123 Y= -1.8667 Z= 1.0882 Tot= 2.1997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0760 YY= -40.5886 ZZ= -51.8408 XY= -0.1333 XZ= 0.0075 YZ= -3.1549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5742 YY= 8.9132 ZZ= -2.3390 XY= -0.1333 XZ= 0.0075 YZ= -3.1549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6715 YYY= -23.1487 ZZZ= 1.4442 XYY= -0.9872 XXY= -8.8376 XXZ= -2.3049 XZZ= -0.2096 YZZ= -13.2150 YYZ= 9.0051 XYZ= -0.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.4966 YYYY= -524.7726 ZZZZ= -50.1469 XXXY= -0.5127 XXXZ= 0.0538 YYYX= -1.0318 YYYZ= -24.1763 ZZZX= 0.0150 ZZZY= -4.9819 XXYY= -165.8918 XXZZ= -124.5959 YYZZ= -104.9754 XXYZ= 4.7728 YYXZ= 0.0342 ZZXY= -0.1044 N-N= 4.368491860267D+02 E-N=-1.944103360508D+03 KE= 4.538205218969D+02 Exact polarizability: 85.908 0.251 87.671 -0.006 -0.562 28.935 Approx polarizability: 147.967 0.626 140.787 0.004 0.424 43.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001869585 0.001036121 0.000075753 2 6 0.000265147 -0.000539048 -0.000020606 3 6 -0.000549453 -0.000000698 -0.000001429 4 6 0.000288581 0.000495206 0.000018482 5 6 -0.001898436 -0.000992161 -0.000100577 6 6 0.000495867 -0.000036871 0.000027434 7 1 0.000105969 0.000097151 -0.000013261 8 1 -0.000131594 -0.000008643 0.000003250 9 1 0.000064543 -0.000088918 0.000011555 10 8 0.002096111 -0.001051984 -0.000023439 11 1 -0.000665118 0.000137558 0.000020577 12 8 0.000909927 0.000008269 0.000001380 13 1 -0.000551295 0.000005897 -0.000025969 14 8 0.002074027 0.001031584 0.000034171 15 1 -0.000634694 -0.000093462 -0.000007320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096111 RMS 0.000720147 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.896239142 A.U. after 10 cycles Convg = 0.4155D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 67.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19866 -19.18229 -19.17523 -10.25197 -10.24969 Alpha occ. eigenvalues -- -10.23917 -10.19170 -10.18158 -10.17897 -1.08171 Alpha occ. eigenvalues -- -1.06046 -1.04446 -0.84410 -0.73799 -0.73607 Alpha occ. eigenvalues -- -0.63308 -0.60527 -0.56673 -0.55395 -0.52498 Alpha occ. eigenvalues -- -0.47038 -0.45649 -0.44397 -0.40869 -0.39937 Alpha occ. eigenvalues -- -0.39242 -0.38471 -0.36203 -0.35953 -0.32732 Alpha occ. eigenvalues -- -0.31067 -0.23007 -0.21399 Alpha virt. eigenvalues -- 0.00674 0.02020 0.03046 0.10069 0.10376 Alpha virt. eigenvalues -- 0.11668 0.16722 0.17151 0.18034 0.19146 Alpha virt. eigenvalues -- 0.26656 0.26921 0.31245 0.32814 0.37957 Alpha virt. eigenvalues -- 0.38061 0.49876 0.51911 0.52008 0.54182 Alpha virt. eigenvalues -- 0.56934 0.59664 0.60035 0.61005 0.61444 Alpha virt. eigenvalues -- 0.62084 0.63942 0.64801 0.67415 0.67478 Alpha virt. eigenvalues -- 0.72702 0.74424 0.77044 0.79299 0.81461 Alpha virt. eigenvalues -- 0.85311 0.85822 0.88943 0.90873 0.91975 Alpha virt. eigenvalues -- 0.93712 0.95248 0.97223 0.99076 1.00196 Alpha virt. eigenvalues -- 1.01607 1.08342 1.08874 1.12480 1.12871 Alpha virt. eigenvalues -- 1.17060 1.18292 1.22511 1.23186 1.29298 Alpha virt. eigenvalues -- 1.35211 1.37137 1.38015 1.39746 1.45464 Alpha virt. eigenvalues -- 1.47628 1.47979 1.53646 1.66775 1.69245 Alpha virt. eigenvalues -- 1.72647 1.73687 1.74529 1.78384 1.81442 Alpha virt. eigenvalues -- 1.82114 1.83806 1.91420 1.92654 1.92724 Alpha virt. eigenvalues -- 1.93960 1.96846 1.97874 1.98032 2.13463 Alpha virt. eigenvalues -- 2.15125 2.23136 2.23700 2.27874 2.29713 Alpha virt. eigenvalues -- 2.31800 2.32652 2.41292 2.41836 2.44174 Alpha virt. eigenvalues -- 2.47090 2.50843 2.55870 2.60887 2.65766 Alpha virt. eigenvalues -- 2.65834 2.70841 2.73249 2.80751 2.81504 Alpha virt. eigenvalues -- 2.92681 2.94028 3.05933 3.22139 3.42964 Alpha virt. eigenvalues -- 3.77287 3.96334 4.08486 4.15834 4.19185 Alpha virt. eigenvalues -- 4.21279 4.46263 4.51919 4.97134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.612109 0.535838 -0.006429 -0.036766 -0.010142 0.381862 2 C 0.535838 4.978217 0.528605 -0.038722 -0.036892 -0.058552 3 C -0.006429 0.528605 4.854836 0.527972 -0.005975 -0.044678 4 C -0.036766 -0.038722 0.527972 4.982277 0.537002 -0.057118 5 C -0.010142 -0.036892 -0.005975 0.537002 4.623240 0.385063 6 C 0.381862 -0.058552 -0.044678 -0.057118 0.385063 5.185499 7 H -0.033382 0.349820 -0.041892 0.004613 0.000039 0.006882 8 H 0.004435 -0.040120 0.361088 -0.042153 0.004541 0.000538 9 H -0.000020 0.004843 -0.043457 0.347680 -0.036865 0.007177 10 O 0.300501 -0.050988 0.003027 0.000180 0.004716 -0.057699 11 H -0.036051 0.006325 -0.000150 -0.000098 0.001474 -0.013164 12 O -0.059851 0.003698 0.000077 0.003693 -0.060294 0.214596 13 H -0.001826 -0.000113 0.000030 -0.000100 -0.001859 -0.032610 14 O 0.004778 0.000156 0.003032 -0.050691 0.293981 -0.057412 15 H 0.001506 -0.000104 -0.000136 0.006258 -0.037791 -0.012990 7 8 9 10 11 12 1 C -0.033382 0.004435 -0.000020 0.300501 -0.036051 -0.059851 2 C 0.349820 -0.040120 0.004843 -0.050988 0.006325 0.003698 3 C -0.041892 0.361088 -0.043457 0.003027 -0.000150 0.000077 4 C 0.004613 -0.042153 0.347680 0.000180 -0.000098 0.003693 5 C 0.000039 0.004541 -0.036865 0.004716 0.001474 -0.060294 6 C 0.006882 0.000538 0.007177 -0.057699 -0.013164 0.214596 7 H 0.574364 -0.005887 -0.000137 -0.001341 -0.000352 -0.000053 8 H -0.005887 0.591249 -0.006152 -0.000058 0.000005 0.000001 9 H -0.000137 -0.006152 0.601417 0.000002 0.000000 -0.000055 10 O -0.001341 -0.000058 0.000002 8.215906 0.237659 -0.012098 11 H -0.000352 0.000005 0.000000 0.237659 0.362738 0.029042 12 O -0.000053 0.000001 -0.000055 -0.012098 0.029042 8.314652 13 H 0.000003 0.000000 0.000003 0.001587 -0.001754 0.236295 14 O 0.000002 -0.000058 -0.001383 -0.000011 0.000003 -0.012467 15 H 0.000000 0.000005 -0.000388 0.000004 -0.000037 0.030412 13 14 15 1 C -0.001826 0.004778 0.001506 2 C -0.000113 0.000156 -0.000104 3 C 0.000030 0.003032 -0.000136 4 C -0.000100 -0.050691 0.006258 5 C -0.001859 0.293981 -0.037791 6 C -0.032610 -0.057412 -0.012990 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000058 0.000005 9 H 0.000003 -0.001383 -0.000388 10 O 0.001587 -0.000011 0.000004 11 H -0.001754 0.000003 -0.000037 12 O 0.236295 -0.012467 0.030412 13 H 0.382381 0.001537 -0.001768 14 O 0.001537 8.236355 0.237092 15 H -0.001768 0.237092 0.367588 Mulliken atomic charges: 1 1 C 0.343439 2 C -0.182011 3 C -0.135951 4 C -0.184027 5 C 0.339762 6 C 0.152608 7 H 0.147322 8 H 0.132568 9 H 0.127335 10 O -0.641386 11 H 0.414361 12 O -0.687648 13 H 0.418194 14 O -0.654914 15 H 0.410349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343439 2 C -0.034689 3 C -0.003383 4 C -0.056692 5 C 0.339762 6 C 0.152608 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.227025 11 H 0.000000 12 O -0.269455 13 H 0.000000 14 O -0.244564 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571243 2 C -0.208268 3 C 0.131984 4 C -0.211952 5 C 0.563734 6 C 0.134570 7 H 0.051149 8 H 0.022137 9 H 0.035660 10 O -0.688071 11 H 0.311886 12 O -0.566435 13 H 0.243717 14 O -0.699500 15 H 0.308145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571243 2 C -0.157119 3 C 0.154121 4 C -0.176292 5 C 0.563734 6 C 0.134570 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.376185 11 H 0.000000 12 O -0.322718 13 H 0.000000 14 O -0.391355 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.5934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4130 Y= -1.8667 Z= 1.0882 Tot= 2.1998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0763 YY= -40.5885 ZZ= -51.8408 XY= 0.1263 XZ= -0.0089 YZ= -3.1550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5744 YY= 8.9134 ZZ= -2.3389 XY= 0.1263 XZ= -0.0089 YZ= -3.1550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6580 YYY= -23.1487 ZZZ= 1.4442 XYY= 0.9964 XXY= -8.8376 XXZ= -2.3050 XZZ= 0.2213 YZZ= -13.2151 YYZ= 9.0051 XYZ= 0.0108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.4991 YYYY= -524.7716 ZZZZ= -50.1468 XXXY= 0.4928 XXXZ= -0.0872 YYYX= 1.0442 YYYZ= -24.1770 ZZZX= -0.0038 ZZZY= -4.9821 XXYY= -165.8928 XXZZ= -124.5961 YYZZ= -104.9752 XXYZ= 4.7724 YYXZ= -0.0067 ZZXY= 0.0921 N-N= 4.368491860267D+02 E-N=-1.944103339737D+03 KE= 4.538205189385D+02 Exact polarizability: 85.909 -0.253 87.670 0.004 -0.562 28.935 Approx polarizability: 147.968 -0.622 140.787 -0.010 0.424 43.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001901469 -0.001086496 -0.000048143 2 6 -0.000376258 0.000649230 0.000029595 3 6 0.000703915 -0.000000598 -0.000001625 4 6 -0.000352085 -0.000692936 -0.000031443 5 6 0.001872644 0.001131669 0.000024825 6 6 -0.000524015 -0.000038518 0.000026961 7 1 -0.000055376 -0.000089969 0.000012142 8 1 0.000123017 -0.000008501 0.000003350 9 1 -0.000097031 0.000098067 -0.000014032 10 8 -0.002075020 0.001065010 0.000000990 11 1 0.000662063 -0.000149377 -0.000011471 12 8 -0.000917681 0.000009530 0.000002154 13 1 0.000538927 0.000005854 -0.000026487 14 8 -0.002096755 -0.001086914 0.000008450 15 1 0.000692186 0.000193948 0.000024733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096755 RMS 0.000740914 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.897629497 A.U. after 9 cycles Convg = 0.7495D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19562 -19.17826 -19.17824 -10.25201 -10.25199 Alpha occ. eigenvalues -- -10.23962 -10.19525 -10.18296 -10.18294 -1.07983 Alpha occ. eigenvalues -- -1.05974 -1.04326 -0.84596 -0.73972 -0.73753 Alpha occ. eigenvalues -- -0.63363 -0.60654 -0.56568 -0.55386 -0.52595 Alpha occ. eigenvalues -- -0.47200 -0.45828 -0.44373 -0.40908 -0.39830 Alpha occ. eigenvalues -- -0.39440 -0.38568 -0.36327 -0.35998 -0.32596 Alpha occ. eigenvalues -- -0.31243 -0.23076 -0.21576 Alpha virt. eigenvalues -- 0.00517 0.01849 0.03401 0.09959 0.10683 Alpha virt. eigenvalues -- 0.11797 0.16249 0.16879 0.17828 0.18645 Alpha virt. eigenvalues -- 0.26592 0.26695 0.31027 0.32619 0.37812 Alpha virt. eigenvalues -- 0.37878 0.49728 0.51749 0.51750 0.54022 Alpha virt. eigenvalues -- 0.56711 0.59519 0.59870 0.60850 0.61044 Alpha virt. eigenvalues -- 0.62126 0.63773 0.64676 0.67193 0.67252 Alpha virt. eigenvalues -- 0.72795 0.74458 0.77330 0.79304 0.81369 Alpha virt. eigenvalues -- 0.85235 0.85362 0.89128 0.90366 0.91719 Alpha virt. eigenvalues -- 0.93694 0.95234 0.97234 0.99181 1.00421 Alpha virt. eigenvalues -- 1.01451 1.08227 1.08929 1.12772 1.12791 Alpha virt. eigenvalues -- 1.17020 1.18144 1.22418 1.23057 1.29264 Alpha virt. eigenvalues -- 1.35118 1.37036 1.37898 1.39657 1.45526 Alpha virt. eigenvalues -- 1.47386 1.47679 1.53681 1.66782 1.69488 Alpha virt. eigenvalues -- 1.72708 1.73725 1.74475 1.78272 1.81449 Alpha virt. eigenvalues -- 1.82041 1.83777 1.91279 1.92544 1.92586 Alpha virt. eigenvalues -- 1.93923 1.96652 1.97743 1.97875 2.13238 Alpha virt. eigenvalues -- 2.15070 2.22982 2.23659 2.27751 2.29582 Alpha virt. eigenvalues -- 2.31672 2.32504 2.41551 2.41821 2.44125 Alpha virt. eigenvalues -- 2.47245 2.50806 2.55746 2.60871 2.65599 Alpha virt. eigenvalues -- 2.65628 2.70720 2.73132 2.80496 2.81591 Alpha virt. eigenvalues -- 2.92597 2.93986 3.05860 3.22063 3.42800 Alpha virt. eigenvalues -- 3.77521 3.96343 4.08241 4.15712 4.19231 Alpha virt. eigenvalues -- 4.21049 4.46037 4.51818 4.97077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616441 0.535470 -0.005981 -0.036602 -0.010951 0.381223 2 C 0.535470 4.984563 0.527965 -0.038501 -0.036611 -0.057779 3 C -0.005981 0.527965 4.859125 0.528106 -0.005993 -0.044787 4 C -0.036602 -0.038501 0.528106 4.984459 0.535365 -0.057794 5 C -0.010951 -0.036611 -0.005993 0.535365 4.616469 0.381310 6 C 0.381223 -0.057779 -0.044787 -0.057794 0.381310 5.181022 7 H -0.034213 0.347396 -0.044192 0.004769 0.000000 0.007119 8 H 0.004562 -0.042339 0.359369 -0.042343 0.004561 0.000533 9 H -0.000001 0.004769 -0.044197 0.347400 -0.034217 0.007121 10 O 0.299371 -0.051316 0.003049 0.000171 0.004724 -0.057477 11 H -0.036368 0.006280 -0.000141 -0.000101 0.001501 -0.012739 12 O -0.060725 0.003728 0.000081 0.003725 -0.060721 0.217993 13 H -0.001838 -0.000121 0.000033 -0.000120 -0.001812 -0.031085 14 O 0.004722 0.000171 0.003048 -0.051314 0.299390 -0.057484 15 H 0.001500 -0.000101 -0.000141 0.006275 -0.036352 -0.012720 7 8 9 10 11 12 1 C -0.034213 0.004562 -0.000001 0.299371 -0.036368 -0.060725 2 C 0.347396 -0.042339 0.004769 -0.051316 0.006280 0.003728 3 C -0.044192 0.359369 -0.044197 0.003049 -0.000141 0.000081 4 C 0.004769 -0.042343 0.347400 0.000171 -0.000101 0.003725 5 C 0.000000 0.004561 -0.034217 0.004724 0.001501 -0.060721 6 C 0.007119 0.000533 0.007121 -0.057477 -0.012739 0.217993 7 H 0.595872 -0.006200 -0.000139 -0.001339 -0.000367 -0.000055 8 H -0.006200 0.607341 -0.006202 -0.000060 0.000005 0.000001 9 H -0.000139 -0.006202 0.595866 0.000002 0.000000 -0.000055 10 O -0.001339 -0.000060 0.000002 8.223186 0.238081 -0.012209 11 H -0.000367 0.000005 0.000000 0.238081 0.359193 0.029532 12 O -0.000055 0.000001 -0.000055 -0.012209 0.029532 8.308280 13 H 0.000003 0.000000 0.000003 0.001548 -0.001721 0.236793 14 O 0.000002 -0.000060 -0.001337 -0.000011 0.000003 -0.012178 15 H 0.000000 0.000005 -0.000368 0.000003 -0.000037 0.029471 13 14 15 1 C -0.001838 0.004722 0.001500 2 C -0.000121 0.000171 -0.000101 3 C 0.000033 0.003048 -0.000141 4 C -0.000120 -0.051314 0.006275 5 C -0.001812 0.299390 -0.036352 6 C -0.031085 -0.057484 -0.012720 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000060 0.000005 9 H 0.000003 -0.001337 -0.000368 10 O 0.001548 -0.000011 0.000003 11 H -0.001721 0.000003 -0.000037 12 O 0.236793 -0.012178 0.029471 13 H 0.376571 0.001534 -0.001713 14 O 0.001534 8.223120 0.238109 15 H -0.001713 0.238109 0.359158 Mulliken atomic charges: 1 1 C 0.343392 2 C -0.183575 3 C -0.135343 4 C -0.183494 5 C 0.343338 6 C 0.155547 7 H 0.131344 8 H 0.120826 9 H 0.131354 10 O -0.647723 11 H 0.416879 12 O -0.683662 13 H 0.421926 14 O -0.647716 15 H 0.416909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343392 2 C -0.052231 3 C -0.014517 4 C -0.052140 5 C 0.343338 6 C 0.155547 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.230844 11 H 0.000000 12 O -0.261736 13 H 0.000000 14 O -0.230808 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570624 2 C -0.212274 3 C 0.130543 4 C -0.212143 5 C 0.570689 6 C 0.136414 7 H 0.038588 8 H 0.012596 9 H 0.038587 10 O -0.694779 11 H 0.315719 12 O -0.566906 13 H 0.251436 14 O -0.694821 15 H 0.315728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.570624 2 C -0.173686 3 C 0.143139 4 C -0.173556 5 C 0.570689 6 C 0.136414 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.379061 11 H 0.000000 12 O -0.315470 13 H 0.000000 14 O -0.379093 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.2875 Z= 1.0909 Tot= 2.5343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0295 YY= -40.9134 ZZ= -51.8423 XY= -0.0035 XZ= -0.0006 YZ= -3.1780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4345 YY= 8.6817 ZZ= -2.2472 XY= -0.0035 XZ= -0.0006 YZ= -3.1780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -26.1918 ZZZ= 1.4577 XYY= 0.0047 XXY= -9.8026 XXZ= -2.3329 XZZ= 0.0059 YZZ= -13.4693 YYZ= 9.0417 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.0200 YYYY= -529.2747 ZZZZ= -50.1453 XXXY= -0.0095 XXXZ= -0.0166 YYYX= 0.0065 YYYZ= -24.4085 ZZZX= 0.0057 ZZZY= -5.0453 XXYY= -166.2951 XXZZ= -124.5849 YYZZ= -105.1351 XXYZ= 4.8130 YYXZ= 0.0140 ZZXY= -0.0062 N-N= 4.368491860267D+02 E-N=-1.944059944309D+03 KE= 4.538144420875D+02 Exact polarizability: 86.156 -0.001 87.796 -0.001 -0.536 28.902 Approx polarizability: 148.594 0.002 140.889 -0.003 0.458 43.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000960910 -0.001064531 -0.000041679 2 6 -0.000168143 0.000555775 0.000018181 3 6 0.000077315 -0.000313357 -0.000019460 4 6 0.000080698 0.000401549 0.000007233 5 6 -0.000958581 -0.000969852 -0.000094425 6 6 -0.000013186 -0.001476567 0.000183851 7 1 0.000120247 -0.000068068 0.000004560 8 1 -0.000004340 0.000226040 0.000011456 9 1 -0.000111113 -0.000067195 0.000003917 10 8 -0.001054567 0.001130457 -0.000050687 11 1 0.000190976 -0.000500707 0.000020853 12 8 -0.000004338 0.002035540 -0.000001285 13 1 -0.000006266 -0.000541108 -0.000050091 14 8 0.001054383 0.001096557 -0.000017195 15 1 -0.000163992 -0.000444533 0.000024770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035540 RMS 0.000605468 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.894854584 A.U. after 9 cycles Convg = 0.7909D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20171 -19.17927 -19.17925 -10.24968 -10.24965 Alpha occ. eigenvalues -- -10.23874 -10.18817 -10.17762 -10.17760 -1.08320 Alpha occ. eigenvalues -- -1.06077 -1.04646 -0.84225 -0.73627 -0.73462 Alpha occ. eigenvalues -- -0.63253 -0.60396 -0.56754 -0.55433 -0.52405 Alpha occ. eigenvalues -- -0.46893 -0.45467 -0.44397 -0.40782 -0.39961 Alpha occ. eigenvalues -- -0.39148 -0.38381 -0.36185 -0.35835 -0.32853 Alpha occ. eigenvalues -- -0.30897 -0.22927 -0.21236 Alpha virt. eigenvalues -- 0.00792 0.02193 0.02728 0.09979 0.10226 Alpha virt. eigenvalues -- 0.11589 0.17252 0.17377 0.18206 0.19666 Alpha virt. eigenvalues -- 0.26915 0.26932 0.31472 0.33010 0.38107 Alpha virt. eigenvalues -- 0.38237 0.50041 0.52122 0.52205 0.54338 Alpha virt. eigenvalues -- 0.57147 0.59799 0.60198 0.61174 0.61784 Alpha virt. eigenvalues -- 0.62110 0.64108 0.64922 0.67612 0.67727 Alpha virt. eigenvalues -- 0.72747 0.74257 0.76741 0.79300 0.81511 Alpha virt. eigenvalues -- 0.85562 0.86177 0.88774 0.91357 0.92257 Alpha virt. eigenvalues -- 0.93715 0.95353 0.97105 0.98973 0.99968 Alpha virt. eigenvalues -- 1.01761 1.08462 1.08804 1.12222 1.12915 Alpha virt. eigenvalues -- 1.17144 1.18411 1.22624 1.23307 1.29310 Alpha virt. eigenvalues -- 1.35308 1.37272 1.38102 1.39823 1.45402 Alpha virt. eigenvalues -- 1.47879 1.48268 1.53609 1.66775 1.69015 Alpha virt. eigenvalues -- 1.72671 1.73555 1.74579 1.78498 1.81501 Alpha virt. eigenvalues -- 1.82128 1.83833 1.91558 1.92772 1.92855 Alpha virt. eigenvalues -- 1.93983 1.97042 1.98002 1.98193 2.13687 Alpha virt. eigenvalues -- 2.15171 2.23296 2.23745 2.27999 2.29840 Alpha virt. eigenvalues -- 2.31931 2.32799 2.41189 2.41711 2.44224 Alpha virt. eigenvalues -- 2.46921 2.50880 2.55993 2.60900 2.65968 Alpha virt. eigenvalues -- 2.66004 2.70961 2.73363 2.81009 2.81416 Alpha virt. eigenvalues -- 2.92791 2.94042 3.06005 3.22215 3.43127 Alpha virt. eigenvalues -- 3.77058 3.96327 4.08726 4.15954 4.19149 Alpha virt. eigenvalues -- 4.21499 4.46487 4.52020 4.97190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.618889 0.537376 -0.006432 -0.037035 -0.009386 0.385572 2 C 0.537376 4.976014 0.528532 -0.038942 -0.037043 -0.057841 3 C -0.006432 0.528532 4.850650 0.528674 -0.006445 -0.044596 4 C -0.037035 -0.038942 0.528674 4.975916 0.537267 -0.057857 5 C -0.009386 -0.037043 -0.006445 0.537267 4.618928 0.385657 6 C 0.385572 -0.057841 -0.044596 -0.057857 0.385657 5.190235 7 H -0.035937 0.350186 -0.041175 0.004685 0.000020 0.006937 8 H 0.004416 -0.039962 0.362549 -0.039966 0.004415 0.000541 9 H 0.000019 0.004685 -0.041181 0.350188 -0.035942 0.006939 10 O 0.295160 -0.050352 0.003011 0.000166 0.004772 -0.057646 11 H -0.037489 0.006305 -0.000146 -0.000101 0.001479 -0.013443 12 O -0.059419 0.003666 0.000074 0.003663 -0.059412 0.211170 13 H -0.001875 -0.000092 0.000027 -0.000092 -0.001850 -0.034189 14 O 0.004770 0.000166 0.003010 -0.050351 0.295179 -0.057655 15 H 0.001478 -0.000101 -0.000146 0.006301 -0.037472 -0.013424 7 8 9 10 11 12 1 C -0.035937 0.004416 0.000019 0.295160 -0.037489 -0.059419 2 C 0.350186 -0.039962 0.004685 -0.050352 0.006305 0.003666 3 C -0.041175 0.362549 -0.041181 0.003011 -0.000146 0.000074 4 C 0.004685 -0.039966 0.350188 0.000166 -0.000101 0.003663 5 C 0.000020 0.004415 -0.035942 0.004772 0.001479 -0.059412 6 C 0.006937 0.000541 0.006939 -0.057646 -0.013443 0.211170 7 H 0.579657 -0.005840 -0.000134 -0.001382 -0.000372 -0.000054 8 H -0.005840 0.575648 -0.005842 -0.000057 0.000005 0.000001 9 H -0.000134 -0.005842 0.579664 0.000002 0.000000 -0.000054 10 O -0.001382 -0.000057 0.000002 8.229097 0.236620 -0.012383 11 H -0.000372 0.000005 0.000000 0.236620 0.371242 0.029964 12 O -0.000054 0.000001 -0.000054 -0.012383 0.029964 8.321084 13 H 0.000004 0.000000 0.000004 0.001590 -0.001810 0.235735 14 O 0.000002 -0.000057 -0.001380 -0.000011 0.000003 -0.012352 15 H 0.000000 0.000005 -0.000372 0.000003 -0.000038 0.029904 13 14 15 1 C -0.001875 0.004770 0.001478 2 C -0.000092 0.000166 -0.000101 3 C 0.000027 0.003010 -0.000146 4 C -0.000092 -0.050351 0.006301 5 C -0.001850 0.295179 -0.037472 6 C -0.034189 -0.057655 -0.013424 7 H 0.000004 0.000002 0.000000 8 H 0.000000 -0.000057 0.000005 9 H 0.000004 -0.001380 -0.000372 10 O 0.001590 -0.000011 0.000003 11 H -0.001810 0.000003 -0.000038 12 O 0.235735 -0.012352 0.029904 13 H 0.388361 0.001576 -0.001802 14 O 0.001576 8.229036 0.236647 15 H -0.001802 0.236647 0.371212 Mulliken atomic charges: 1 1 C 0.339893 2 C -0.182598 3 C -0.136406 4 C -0.182518 5 C 0.339834 6 C 0.149601 7 H 0.143405 8 H 0.144145 9 H 0.143404 10 O -0.648590 11 H 0.407781 12 O -0.691588 13 H 0.414415 14 O -0.648584 15 H 0.407805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339893 2 C -0.039193 3 C 0.007739 4 C -0.039113 5 C 0.339834 6 C 0.149601 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.240808 11 H 0.000000 12 O -0.277173 13 H 0.000000 14 O -0.240779 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564211 2 C -0.207965 3 C 0.133393 4 C -0.207852 5 C 0.564287 6 C 0.132713 7 H 0.048312 8 H 0.031558 9 H 0.048302 10 O -0.692704 11 H 0.304204 12 O -0.565713 13 H 0.235792 14 O -0.692743 15 H 0.304203 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.564211 2 C -0.159653 3 C 0.164951 4 C -0.159549 5 C 0.564287 6 C 0.132713 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.388500 11 H 0.000000 12 O -0.329921 13 H 0.000000 14 O -0.388539 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -1.4453 Z= 1.0855 Tot= 1.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1218 YY= -40.2666 ZZ= -51.8395 XY= -0.0035 XZ= -0.0007 YZ= -3.1313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7125 YY= 9.1427 ZZ= -2.4302 XY= -0.0035 XZ= -0.0007 YZ= -3.1313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= -20.1138 ZZZ= 1.4303 XYY= 0.0046 XXY= -7.8649 XXZ= -2.2769 XZZ= 0.0058 YZZ= -12.9597 YYZ= 8.9665 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.9565 YYYY= -520.3405 ZZZZ= -50.1489 XXXY= -0.0104 XXXZ= -0.0168 YYYX= 0.0059 YYYZ= -23.9404 ZZZX= 0.0056 ZZZY= -4.9173 XXYY= -165.4834 XXZZ= -124.6066 YYZZ= -104.8187 XXYZ= 4.7321 YYXZ= 0.0135 ZZXY= -0.0061 N-N= 4.368491860267D+02 E-N=-1.944146695775D+03 KE= 4.538266767388D+02 Exact polarizability: 85.652 -0.001 87.555 -0.001 -0.590 28.970 Approx polarizability: 147.317 0.002 140.704 -0.003 0.388 43.867 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935995 0.001036184 0.000067206 2 6 0.000060787 -0.000455226 -0.000010241 3 6 0.000077149 0.000311727 0.000016435 4 6 -0.000147960 -0.000608922 -0.000021236 5 6 0.000939733 0.001131391 0.000016603 6 6 -0.000014945 0.001378283 -0.000128730 7 1 -0.000089699 0.000075811 -0.000005650 8 1 -0.000004240 -0.000202726 -0.000004339 9 1 0.000098700 0.000076889 -0.000006364 10 8 0.001059217 -0.001116363 0.000031732 11 1 -0.000193403 0.000474264 -0.000014325 12 8 -0.000003454 -0.002011018 -0.000014551 13 1 -0.000006073 0.000530142 0.000020090 14 8 -0.001060680 -0.001150795 0.000063291 15 1 0.000220863 0.000530360 -0.000009922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011018 RMS 0.000606512 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.895328126 A.U. after 9 cycles Convg = 0.4427D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19907 -19.17870 -19.17868 -10.25090 -10.25088 Alpha occ. eigenvalues -- -10.23924 -10.19178 -10.18033 -10.18031 -1.08170 Alpha occ. eigenvalues -- -1.06019 -1.04507 -0.84415 -0.73801 -0.73618 Alpha occ. eigenvalues -- -0.63315 -0.60527 -0.56682 -0.55407 -0.52512 Alpha occ. eigenvalues -- -0.47043 -0.45650 -0.44394 -0.40846 -0.39892 Alpha occ. eigenvalues -- -0.39276 -0.38503 -0.36095 -0.36081 -0.32749 Alpha occ. eigenvalues -- -0.31070 -0.23012 -0.21408 Alpha virt. eigenvalues -- 0.00646 0.02016 0.02902 0.10134 0.10385 Alpha virt. eigenvalues -- 0.11580 0.16750 0.17138 0.18012 0.19095 Alpha virt. eigenvalues -- 0.26757 0.26816 0.31243 0.32801 0.37956 Alpha virt. eigenvalues -- 0.38051 0.49840 0.51970 0.52014 0.54160 Alpha virt. eigenvalues -- 0.56903 0.59681 0.59990 0.61066 0.61483 Alpha virt. eigenvalues -- 0.62009 0.63931 0.64758 0.67430 0.67471 Alpha virt. eigenvalues -- 0.72782 0.74369 0.77042 0.79223 0.81447 Alpha virt. eigenvalues -- 0.85371 0.85769 0.88965 0.90852 0.91978 Alpha virt. eigenvalues -- 0.93674 0.95308 0.97156 0.99071 1.00180 Alpha virt. eigenvalues -- 1.01616 1.08332 1.08880 1.12502 1.12828 Alpha virt. eigenvalues -- 1.17070 1.18284 1.22517 1.23155 1.29271 Alpha virt. eigenvalues -- 1.35224 1.37151 1.37982 1.39741 1.45477 Alpha virt. eigenvalues -- 1.47627 1.47968 1.53646 1.66784 1.69250 Alpha virt. eigenvalues -- 1.72683 1.73643 1.74518 1.78379 1.81475 Alpha virt. eigenvalues -- 1.82069 1.83806 1.91420 1.92670 1.92701 Alpha virt. eigenvalues -- 1.93952 1.96838 1.97867 1.98025 2.13458 Alpha virt. eigenvalues -- 2.15119 2.23127 2.23699 2.27865 2.29693 Alpha virt. eigenvalues -- 2.31802 2.32655 2.41356 2.41770 2.44173 Alpha virt. eigenvalues -- 2.47070 2.50843 2.55867 2.60881 2.65778 Alpha virt. eigenvalues -- 2.65812 2.70838 2.73243 2.80745 2.81497 Alpha virt. eigenvalues -- 2.92691 2.94013 3.05927 3.22133 3.42958 Alpha virt. eigenvalues -- 3.77283 3.96339 4.08480 4.15828 4.19183 Alpha virt. eigenvalues -- 4.21271 4.46255 4.51915 4.97128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616673 0.536465 -0.006227 -0.036793 -0.010383 0.383505 2 C 0.536465 4.980473 0.528167 -0.038664 -0.036801 -0.057836 3 C -0.006227 0.528167 4.855049 0.528309 -0.006240 -0.044653 4 C -0.036793 -0.038664 0.528309 4.980375 0.536358 -0.057853 5 C -0.010383 -0.036801 -0.006240 0.536358 4.616713 0.383591 6 C 0.383505 -0.057836 -0.044653 -0.057853 0.383591 5.187861 7 H -0.035038 0.348841 -0.042687 0.004723 0.000011 0.007028 8 H 0.004489 -0.041133 0.361041 -0.041137 0.004489 0.000537 9 H 0.000011 0.004723 -0.042692 0.348843 -0.035043 0.007030 10 O 0.297494 -0.050792 0.003036 0.000168 0.004740 -0.057656 11 H -0.036930 0.006276 -0.000144 -0.000100 0.001492 -0.012961 12 O -0.060022 0.003689 0.000080 0.003685 -0.060017 0.213840 13 H -0.001873 -0.000106 0.000032 -0.000106 -0.001847 -0.033082 14 O 0.004738 0.000168 0.003035 -0.050790 0.297513 -0.057664 15 H 0.001491 -0.000100 -0.000144 0.006272 -0.036912 -0.012942 7 8 9 10 11 12 1 C -0.035038 0.004489 0.000011 0.297494 -0.036930 -0.060022 2 C 0.348841 -0.041133 0.004723 -0.050792 0.006276 0.003689 3 C -0.042687 0.361041 -0.042692 0.003036 -0.000144 0.000080 4 C 0.004723 -0.041137 0.348843 0.000168 -0.000100 0.003685 5 C 0.000011 0.004489 -0.035043 0.004740 0.001492 -0.060017 6 C 0.007028 0.000537 0.007030 -0.057656 -0.012961 0.213840 7 H 0.587561 -0.006015 -0.000136 -0.001371 -0.000369 -0.000054 8 H -0.006015 0.591383 -0.006017 -0.000058 0.000005 0.000001 9 H -0.000136 -0.006017 0.587564 0.000002 0.000000 -0.000054 10 O -0.001371 -0.000058 0.000002 8.226059 0.237636 -0.012252 11 H -0.000369 0.000005 0.000000 0.237636 0.364098 0.029625 12 O -0.000054 0.000001 -0.000054 -0.012252 0.029625 8.313200 13 H 0.000003 0.000000 0.000003 0.001610 -0.001779 0.235166 14 O 0.000002 -0.000058 -0.001369 -0.000011 0.000003 -0.012221 15 H 0.000000 0.000005 -0.000369 0.000003 -0.000037 0.029565 13 14 15 1 C -0.001873 0.004738 0.001491 2 C -0.000106 0.000168 -0.000100 3 C 0.000032 0.003035 -0.000144 4 C -0.000106 -0.050790 0.006272 5 C -0.001847 0.297513 -0.036912 6 C -0.033082 -0.057664 -0.012942 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000058 0.000005 9 H 0.000003 -0.001369 -0.000369 10 O 0.001610 -0.000011 0.000003 11 H -0.001779 0.000003 -0.000037 12 O 0.235166 -0.012221 0.029565 13 H 0.387961 0.001596 -0.001771 14 O 0.001596 8.225991 0.237662 15 H -0.001771 0.237662 0.364071 Mulliken atomic charges: 1 1 C 0.342400 2 C -0.183368 3 C -0.135960 4 C -0.183289 5 C 0.342338 6 C 0.151254 7 H 0.137501 8 H 0.132468 9 H 0.137504 10 O -0.648607 11 H 0.413185 12 O -0.684230 13 H 0.414192 14 O -0.648595 15 H 0.413207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342400 2 C -0.045867 3 C -0.003492 4 C -0.045785 5 C 0.342338 6 C 0.151254 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.235422 11 H 0.000000 12 O -0.270038 13 H 0.000000 14 O -0.235388 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.567801 2 C -0.210486 3 C 0.132256 4 C -0.210366 5 C 0.567867 6 C 0.134079 7 H 0.043527 8 H 0.022031 9 H 0.043520 10 O -0.694318 11 H 0.310761 12 O -0.560838 13 H 0.237756 14 O -0.694353 15 H 0.310762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.567801 2 C -0.166959 3 C 0.154287 4 C -0.166845 5 C 0.567867 6 C 0.134079 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.383557 11 H 0.000000 12 O -0.323082 13 H 0.000000 14 O -0.383591 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.6052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -1.8633 Z= 0.9492 Tot= 2.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0597 YY= -40.6085 ZZ= -51.8533 XY= -0.0034 XZ= -0.0007 YZ= -3.1618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5525 YY= 8.8987 ZZ= -2.3462 XY= -0.0034 XZ= -0.0007 YZ= -3.1618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -23.0876 ZZZ= 1.2649 XYY= 0.0046 XXY= -8.8616 XXZ= -2.5928 XZZ= 0.0058 YZZ= -13.1849 YYZ= 8.6492 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.3810 YYYY= -525.0501 ZZZZ= -50.1850 XXXY= -0.0098 XXXZ= -0.0167 YYYX= 0.0066 YYYZ= -24.1978 ZZZX= 0.0056 ZZZY= -4.9686 XXYY= -165.8139 XXZZ= -124.5826 YYZZ= -105.0764 XXYZ= 4.7646 YYXZ= 0.0136 ZZXY= -0.0060 N-N= 4.368491860267D+02 E-N=-1.944098072106D+03 KE= 4.538212182340D+02 Exact polarizability: 85.897 -0.001 87.696 -0.001 -0.597 28.967 Approx polarizability: 147.949 0.002 140.799 -0.003 0.384 43.865 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090269 -0.000049353 -0.000267802 2 6 -0.000053320 0.000054788 0.000369274 3 6 0.000077317 -0.000020778 0.000189751 4 6 -0.000033925 -0.000099174 0.000358248 5 6 -0.000087396 0.000045250 -0.000319604 6 6 -0.000013971 0.000066012 0.000182519 7 1 0.000009552 -0.000002972 -0.000255571 8 1 -0.000004300 -0.000001353 -0.000209085 9 1 -0.000000563 -0.000001953 -0.000256232 10 8 -0.000102148 -0.000022455 0.000713432 11 1 0.000061587 0.000021876 -0.000602620 12 8 -0.000004361 -0.000072891 0.000268061 13 1 -0.000005777 0.000061332 -0.000317796 14 8 0.000101098 -0.000056239 0.000746102 15 1 -0.000034062 0.000077911 -0.000598677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746102 RMS 0.000246567 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8491860267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 436.8491860267 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) = -457.896946216 A.U. after 9 cycles Convg = 0.4343D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 147 NOA= 33 NOB= 33 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19823 -19.17880 -19.17879 -10.25079 -10.25076 Alpha occ. eigenvalues -- -10.23910 -10.19162 -10.18024 -10.18022 -1.08124 Alpha occ. eigenvalues -- -1.06031 -1.04470 -0.84402 -0.73795 -0.73595 Alpha occ. eigenvalues -- -0.63294 -0.60521 -0.56632 -0.55409 -0.52491 Alpha occ. eigenvalues -- -0.47023 -0.45646 -0.44392 -0.40837 -0.39903 Alpha occ. eigenvalues -- -0.39262 -0.38484 -0.36091 -0.36085 -0.32721 Alpha occ. eigenvalues -- -0.31065 -0.22996 -0.21402 Alpha virt. eigenvalues -- 0.00698 0.02025 0.03203 0.10281 0.10296 Alpha virt. eigenvalues -- 0.11596 0.16754 0.17164 0.18056 0.19101 Alpha virt. eigenvalues -- 0.26755 0.26828 0.31255 0.32812 0.37963 Alpha virt. eigenvalues -- 0.38063 0.49928 0.51856 0.51986 0.54217 Alpha virt. eigenvalues -- 0.56954 0.59638 0.60088 0.60957 0.61407 Alpha virt. eigenvalues -- 0.62166 0.63946 0.64832 0.67391 0.67493 Alpha virt. eigenvalues -- 0.72769 0.74347 0.77046 0.79366 0.81481 Alpha virt. eigenvalues -- 0.85376 0.85775 0.88937 0.90868 0.92001 Alpha virt. eigenvalues -- 0.93752 0.95272 0.97184 0.99075 1.00211 Alpha virt. eigenvalues -- 1.01598 1.08358 1.08868 1.12492 1.12860 Alpha virt. eigenvalues -- 1.17094 1.18269 1.22528 1.23205 1.29301 Alpha virt. eigenvalues -- 1.35204 1.37159 1.38019 1.39736 1.45452 Alpha virt. eigenvalues -- 1.47638 1.47979 1.53645 1.66775 1.69260 Alpha virt. eigenvalues -- 1.72697 1.73645 1.74528 1.78392 1.81476 Alpha virt. eigenvalues -- 1.82099 1.83805 1.91430 1.92679 1.92705 Alpha virt. eigenvalues -- 1.93954 1.96850 1.97882 1.98037 2.13468 Alpha virt. eigenvalues -- 2.15130 2.23147 2.23707 2.27885 2.29731 Alpha virt. eigenvalues -- 2.31800 2.32646 2.41391 2.41763 2.44177 Alpha virt. eigenvalues -- 2.47091 2.50847 2.55873 2.60889 2.65789 Alpha virt. eigenvalues -- 2.65820 2.70844 2.73255 2.80760 2.81509 Alpha virt. eigenvalues -- 2.92698 2.94015 3.05937 3.22145 3.42969 Alpha virt. eigenvalues -- 3.77298 3.96332 4.08492 4.15841 4.19194 Alpha virt. eigenvalues -- 4.21278 4.46269 4.51923 4.97139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.618523 0.536488 -0.006141 -0.036884 -0.009871 0.383306 2 C 0.536488 4.979996 0.528284 -0.038756 -0.036892 -0.057762 3 C -0.006141 0.528284 4.854571 0.528426 -0.006153 -0.044751 4 C -0.036884 -0.038756 0.528426 4.979891 0.536380 -0.057775 5 C -0.009871 -0.036892 -0.006153 0.536380 4.618551 0.383393 6 C 0.383306 -0.057762 -0.044751 -0.057775 0.383393 5.183212 7 H -0.035139 0.348830 -0.042650 0.004731 0.000008 0.007026 8 H 0.004486 -0.041136 0.361135 -0.041139 0.004485 0.000539 9 H 0.000008 0.004731 -0.042656 0.348833 -0.035144 0.007028 10 O 0.296971 -0.050891 0.003025 0.000169 0.004758 -0.057452 11 H -0.036919 0.006310 -0.000143 -0.000101 0.001488 -0.013214 12 O -0.060130 0.003707 0.000075 0.003704 -0.060125 0.215327 13 H -0.001841 -0.000107 0.000029 -0.000107 -0.001816 -0.032150 14 O 0.004756 0.000169 0.003025 -0.050889 0.296991 -0.057461 15 H 0.001488 -0.000101 -0.000143 0.006306 -0.036902 -0.013194 7 8 9 10 11 12 1 C -0.035139 0.004486 0.000008 0.296971 -0.036919 -0.060130 2 C 0.348830 -0.041136 0.004731 -0.050891 0.006310 0.003707 3 C -0.042650 0.361135 -0.042656 0.003025 -0.000143 0.000075 4 C 0.004731 -0.041139 0.348833 0.000169 -0.000101 0.003704 5 C 0.000008 0.004485 -0.035144 0.004758 0.001488 -0.060125 6 C 0.007026 0.000539 0.007028 -0.057452 -0.013214 0.215327 7 H 0.587828 -0.006018 -0.000137 -0.001353 -0.000371 -0.000054 8 H -0.006018 0.591095 -0.006020 -0.000058 0.000005 0.000001 9 H -0.000137 -0.006020 0.587826 0.000002 0.000000 -0.000054 10 O -0.001353 -0.000058 0.000002 8.226283 0.237121 -0.012340 11 H -0.000371 0.000005 0.000000 0.237121 0.366215 0.029875 12 O -0.000054 0.000001 -0.000054 -0.012340 0.029875 8.316193 13 H 0.000003 0.000000 0.000003 0.001528 -0.001752 0.237372 14 O 0.000002 -0.000058 -0.001351 -0.000011 0.000004 -0.012309 15 H 0.000000 0.000005 -0.000371 0.000004 -0.000038 0.029814 13 14 15 1 C -0.001841 0.004756 0.001488 2 C -0.000107 0.000169 -0.000101 3 C 0.000029 0.003025 -0.000143 4 C -0.000107 -0.050889 0.006306 5 C -0.001816 0.296991 -0.036902 6 C -0.032150 -0.057461 -0.013194 7 H 0.000003 0.000002 0.000000 8 H 0.000000 -0.000058 0.000005 9 H 0.000003 -0.001351 -0.000371 10 O 0.001528 -0.000011 0.000004 11 H -0.001752 0.000004 -0.000038 12 O 0.237372 -0.012309 0.029814 13 H 0.376919 0.001515 -0.001744 14 O 0.001515 8.226224 0.237151 15 H -0.001744 0.237151 0.366177 Mulliken atomic charges: 1 1 C 0.340899 2 C -0.182871 3 C -0.135934 4 C -0.182789 5 C 0.340848 6 C 0.153929 7 H 0.137294 8 H 0.132678 9 H 0.137300 10 O -0.647756 11 H 0.411518 12 O -0.691055 13 H 0.422145 14 O -0.647756 15 H 0.411549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340899 2 C -0.045577 3 C -0.003256 4 C -0.045488 5 C 0.340848 6 C 0.153929 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.236238 11 H 0.000000 12 O -0.268909 13 H 0.000000 14 O -0.236207 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.567124 2 C -0.209875 3 C 0.131693 4 C -0.209752 5 C 0.567199 6 C 0.135090 7 H 0.043395 8 H 0.022244 9 H 0.043392 10 O -0.693298 11 H 0.309257 12 O -0.571983 13 H 0.249594 14 O -0.693344 15 H 0.309265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.567124 2 C -0.166480 3 C 0.153937 4 C -0.166360 5 C 0.567199 6 C 0.135090 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.384041 11 H 0.000000 12 O -0.322389 13 H 0.000000 14 O -0.384079 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1074.5790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -1.8687 Z= 1.2271 Tot= 2.2356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0913 YY= -40.5666 ZZ= -51.8283 XY= -0.0035 XZ= -0.0007 YZ= -3.1475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5959 YY= 8.9288 ZZ= -2.3329 XY= -0.0035 XZ= -0.0007 YZ= -3.1475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -23.2009 ZZZ= 1.6231 XYY= 0.0046 XXY= -8.8048 XXZ= -2.0173 XZZ= 0.0058 YZZ= -13.2438 YYZ= 9.3596 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.5919 YYYY= -524.4773 ZZZZ= -50.1092 XXXY= -0.0101 XXXZ= -0.0167 YYYX= 0.0058 YYYZ= -24.1514 ZZZX= 0.0057 ZZZY= -4.9940 XXYY= -165.9505 XXZZ= -124.6085 YYZZ= -104.8740 XXYZ= 4.7812 YYXZ= 0.0139 ZZXY= -0.0063 N-N= 4.368491860267D+02 E-N=-1.944108894106D+03 KE= 4.538198222523D+02 Exact polarizability: 85.906 -0.001 87.641 -0.001 -0.529 28.904 Approx polarizability: 147.946 0.002 140.764 -0.003 0.463 43.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070790 0.000018269 0.000294567 2 6 -0.000059169 0.000045348 -0.000361106 3 6 0.000077133 0.000014944 -0.000192399 4 6 -0.000028188 -0.000108580 -0.000372017 5 6 0.000074021 0.000113523 0.000243007 6 6 -0.000014197 -0.000140506 -0.000126789 7 1 0.000013970 -0.000000057 0.000254544 8 1 -0.000004276 -0.000015571 0.000215897 9 1 -0.000004833 0.000000895 0.000253848 10 8 0.000098172 0.000026845 -0.000735129 11 1 -0.000062966 -0.000024039 0.000610149 12 8 -0.000003409 0.000097627 -0.000280120 13 1 -0.000006583 -0.000053204 0.000283761 14 8 -0.000098766 -0.000007721 -0.000702735 15 1 0.000089880 0.000032228 0.000614521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735129 RMS 0.000245013 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= 2.0488360057D-04 Isotropic polarizability= 67.50 Bohr**3. 1 2 3 1 0.859032D+02 2 -0.724549D-03 0.876696D+02 3 -0.122569D-02 -0.562178D+00 0.289349D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.7999235177D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.1883353342D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8106709639D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.749798D-01 K= 2 block: 1 2 1 0.133297D+03 2 0.291360D-01 0.636100D+02 K= 3 block: 1 2 3 1 -0.256732D+01 2 -0.983689D-02 0.144961D+02 3 0.220383D-01 -0.179658D+02 0.164549D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0010 0.0013 1.4634 3.6528 10.5444 Low frequencies --- 171.2320 234.3927 276.3449 Diagonal vibrational polarizability: 44.3916079 11.0345663 26.2131544 Diagonal vibrational hyperpolarizability: -0.0661971 -45.5578470 -18.4959294 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 -- 171.2320 234.3908 276.3437 Red. masses -- 8.5202 1.8728 1.9724 Frc consts -- 0.1472 0.0606 0.0887 IR Inten -- 1.9059 25.1358 50.7177 Raman Activ -- 0.3647 3.1237 0.4500 Depolar (P) -- 0.7287 0.7500 0.7500 Depolar (U) -- 0.8431 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.03 2 6 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.13 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 0.13 5 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 6 6 0.00 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.28 0.00 -0.01 -0.23 8 1 0.00 -0.01 0.29 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.28 0.00 0.01 0.22 10 8 -0.01 -0.01 -0.37 0.00 0.00 -0.07 0.03 0.02 0.10 11 1 -0.07 -0.01 -0.23 0.02 0.05 -0.41 0.12 0.07 -0.31 12 8 0.00 0.00 0.42 -0.05 0.00 0.00 -0.13 0.00 0.00 13 1 0.00 0.20 0.49 0.66 0.00 0.00 0.77 0.00 0.00 14 8 0.01 -0.01 -0.37 0.00 0.00 0.07 0.03 -0.02 -0.10 15 1 0.07 -0.01 -0.23 0.02 -0.05 0.40 0.12 -0.06 0.31 4 5 6 A A A Frequencies -- 283.4113 291.7958 310.6434 Red. masses -- 4.7389 3.8197 5.4163 Frc consts -- 0.2243 0.1916 0.3080 IR Inten -- 6.7897 2.1852 4.2580 Raman Activ -- 2.7983 0.1719 0.6628 Depolar (P) -- 0.7356 0.7500 0.2709 Depolar (U) -- 0.8476 0.8571 0.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.04 0.03 0.00 -0.02 -0.06 0.02 2 6 0.00 0.01 0.00 0.01 0.02 -0.05 -0.05 -0.07 0.00 3 6 0.00 0.01 -0.17 -0.01 0.00 0.00 0.00 -0.03 -0.01 4 6 0.00 0.01 0.00 0.01 -0.02 0.05 0.05 -0.07 0.00 5 6 0.00 0.00 0.21 -0.04 -0.03 0.00 0.02 -0.06 0.02 6 6 0.00 0.01 0.39 -0.02 0.00 0.00 0.00 -0.18 0.04 7 1 0.00 0.01 -0.24 0.01 0.03 -0.08 -0.02 -0.12 -0.03 8 1 0.00 0.01 -0.46 -0.04 0.00 0.00 0.00 -0.03 -0.04 9 1 0.00 0.01 -0.24 0.01 -0.03 0.08 0.02 -0.12 -0.03 10 8 -0.02 -0.02 -0.10 -0.14 -0.13 0.04 0.19 0.27 -0.02 11 1 -0.09 0.01 -0.18 -0.31 -0.06 -0.16 0.52 0.18 0.03 12 8 0.00 0.02 -0.17 0.33 0.00 0.00 0.00 -0.19 0.00 13 1 -0.01 -0.40 -0.33 0.74 0.00 0.00 0.00 -0.21 -0.01 14 8 0.02 -0.02 -0.10 -0.14 0.13 -0.04 -0.18 0.27 -0.02 15 1 0.08 0.01 -0.19 -0.31 0.06 0.16 -0.52 0.18 0.03 7 8 9 A A A Frequencies -- 508.7658 510.5909 516.6443 Red. masses -- 6.8450 6.0297 2.7784 Frc consts -- 1.0439 0.9262 0.4370 IR Inten -- 6.2013 14.1154 47.7461 Raman Activ -- 4.1572 1.7985 1.4720 Depolar (P) -- 0.6543 0.7500 0.6862 Depolar (U) -- 0.7911 0.8571 0.8139 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.03 0.04 -0.18 0.03 -0.01 -0.01 0.00 0.08 2 6 0.11 -0.07 0.05 0.20 -0.03 0.00 0.00 0.00 0.16 3 6 0.00 -0.23 -0.08 0.29 0.00 0.00 0.00 0.02 -0.21 4 6 -0.11 -0.07 0.05 0.20 0.03 0.00 0.00 0.00 0.16 5 6 -0.20 -0.03 0.04 -0.18 -0.03 0.01 0.01 0.00 0.08 6 6 0.00 0.20 -0.05 -0.16 0.00 0.00 0.00 -0.01 -0.19 7 1 0.01 0.13 0.03 0.34 -0.29 0.00 0.00 -0.01 0.19 8 1 0.00 -0.23 -0.22 0.27 0.00 0.00 0.00 0.02 -0.50 9 1 -0.01 0.12 0.03 0.34 0.30 0.00 0.00 -0.01 0.19 10 8 0.27 -0.06 -0.01 -0.12 0.24 0.00 -0.02 0.01 -0.07 11 1 0.28 -0.03 -0.27 0.12 0.17 0.09 -0.07 -0.07 0.48 12 8 0.00 0.28 0.02 0.05 0.00 0.00 0.00 -0.03 0.01 13 1 0.00 0.33 0.03 0.11 0.00 0.00 0.00 0.16 0.09 14 8 -0.26 -0.06 -0.01 -0.13 -0.24 0.00 0.02 0.01 -0.07 15 1 -0.28 -0.02 -0.27 0.11 -0.17 -0.09 0.07 -0.07 0.48 10 11 12 A A A Frequencies -- 532.9929 580.8449 589.0194 Red. masses -- 1.2764 3.6317 1.5584 Frc consts -- 0.2136 0.7219 0.3186 IR Inten -- 177.3479 9.5180 9.6894 Raman Activ -- 4.4819 5.0007 1.6640 Depolar (P) -- 0.6874 0.7500 0.7500 Depolar (U) -- 0.8148 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.05 0.17 0.11 -0.02 -0.05 0.12 2 6 0.01 0.00 -0.05 0.13 0.20 -0.02 -0.03 -0.06 -0.03 3 6 0.00 -0.03 0.07 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 -0.05 0.13 -0.20 0.02 -0.03 0.06 0.03 5 6 -0.02 0.00 -0.02 0.05 -0.17 -0.11 -0.02 0.05 -0.12 6 6 0.00 0.03 0.07 0.07 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 0.02 -0.02 0.09 0.27 -0.17 -0.02 -0.08 -0.19 8 1 0.00 -0.03 0.21 -0.26 0.00 0.00 0.08 0.00 0.00 9 1 0.00 0.02 -0.02 0.09 -0.27 0.17 -0.02 0.08 0.19 10 8 0.02 0.00 -0.03 -0.07 -0.02 -0.01 0.02 0.01 0.00 11 1 -0.02 -0.10 0.67 -0.27 0.07 -0.30 0.10 0.08 -0.55 12 8 0.00 0.03 -0.04 -0.12 0.00 0.00 0.07 0.00 0.00 13 1 0.00 -0.07 -0.07 -0.40 0.00 0.00 -0.46 0.00 0.00 14 8 -0.02 0.00 -0.03 -0.07 0.02 0.01 0.02 -0.01 0.00 15 1 0.02 -0.10 0.67 -0.27 -0.07 0.30 0.09 -0.08 0.55 13 14 15 A A A Frequencies -- 615.9776 685.5045 709.6587 Red. masses -- 2.2317 4.4425 8.3692 Frc consts -- 0.4989 1.2300 2.4833 IR Inten -- 5.4864 4.0032 21.4268 Raman Activ -- 0.6724 0.6069 25.5909 Depolar (P) -- 0.7500 0.4875 0.1154 Depolar (U) -- 0.8571 0.6555 0.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.21 0.01 0.00 0.27 0.15 0.04 -0.01 2 6 -0.01 -0.02 -0.03 0.00 0.01 -0.15 0.02 0.23 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.21 0.00 0.39 0.00 4 6 -0.01 0.02 0.03 0.00 0.01 -0.15 -0.02 0.23 0.00 5 6 0.00 0.02 -0.21 -0.01 0.00 0.27 -0.15 0.04 -0.01 6 6 -0.01 0.00 0.00 0.00 -0.01 -0.27 0.00 -0.06 0.01 7 1 -0.02 -0.02 -0.30 -0.01 0.01 -0.55 0.00 0.28 0.07 8 1 0.03 0.00 0.00 0.00 0.01 -0.10 0.00 0.39 0.05 9 1 -0.02 0.02 0.30 0.01 0.01 -0.55 0.00 0.28 0.07 10 8 0.01 0.01 -0.07 0.00 0.00 -0.03 0.23 -0.19 -0.01 11 1 -0.04 -0.07 0.48 -0.03 0.00 -0.02 -0.01 -0.14 0.00 12 8 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.30 0.00 13 1 0.49 0.00 0.00 0.00 0.23 0.10 0.00 -0.25 0.02 14 8 0.01 -0.01 0.07 0.00 0.00 -0.03 -0.23 -0.19 -0.01 15 1 -0.04 0.07 -0.48 0.03 0.00 -0.02 0.01 -0.14 0.00 16 17 18 A A A Frequencies -- 776.8729 834.0845 860.1435 Red. masses -- 1.3613 5.7763 1.4212 Frc consts -- 0.4841 2.3677 0.6195 IR Inten -- 45.4018 9.7254 0.0152 Raman Activ -- 2.3577 1.4543 2.8931 Depolar (P) -- 0.6621 0.2732 0.7500 Depolar (U) -- 0.7967 0.4291 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.08 -0.12 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.08 -0.25 -0.11 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 0.07 0.00 0.35 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.08 0.25 -0.11 0.00 0.00 0.00 0.12 5 6 0.00 0.00 -0.08 0.08 -0.12 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.59 -0.08 -0.41 -0.01 0.01 -0.01 0.69 8 1 0.00 0.01 -0.51 0.00 0.35 -0.01 0.01 0.00 0.00 9 1 0.01 0.01 -0.59 0.08 -0.41 -0.01 0.01 0.01 -0.69 10 8 0.00 0.00 0.02 0.07 -0.06 -0.01 0.00 0.00 -0.01 11 1 0.01 -0.01 0.06 0.18 -0.10 0.08 -0.01 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.01 0.00 0.16 -0.04 0.01 0.00 0.00 14 8 0.00 0.00 0.02 -0.07 -0.06 -0.01 0.00 0.00 0.01 15 1 -0.01 -0.01 0.06 -0.18 -0.10 0.08 -0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 957.3174 1052.8321 1078.1504 Red. masses -- 1.2303 3.3734 2.0690 Frc consts -- 0.6643 2.2031 1.4170 IR Inten -- 0.2834 28.8711 25.1157 Raman Activ -- 0.8379 1.0985 15.2113 Depolar (P) -- 0.7493 0.7500 0.1573 Depolar (U) -- 0.8567 0.8571 0.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.14 0.05 -0.01 -0.04 -0.03 0.00 2 6 0.00 0.00 0.05 -0.08 -0.13 0.00 0.19 0.01 0.00 3 6 0.00 0.00 -0.12 0.05 0.00 0.00 0.00 0.11 0.00 4 6 0.00 0.00 0.05 -0.08 0.13 0.00 -0.19 0.01 0.00 5 6 0.00 0.00 0.01 0.15 -0.05 0.01 0.04 -0.04 0.00 6 6 0.00 0.00 -0.02 0.24 0.00 0.00 0.00 -0.05 0.00 7 1 0.00 0.00 -0.39 -0.12 -0.08 0.00 0.46 -0.45 -0.01 8 1 0.00 -0.01 0.83 0.69 0.00 0.00 0.00 0.12 0.00 9 1 0.00 0.00 -0.39 -0.12 0.08 0.00 -0.46 -0.45 -0.01 10 8 0.00 0.00 0.00 -0.13 0.07 0.01 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 -0.35 0.13 -0.02 0.18 -0.04 0.01 12 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 13 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 14 8 0.00 0.00 0.00 -0.13 -0.07 -0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.35 -0.13 0.02 -0.18 -0.04 0.01 22 23 24 A A A Frequencies -- 1177.9662 1187.9455 1233.3839 Red. masses -- 2.1939 1.1456 2.0490 Frc consts -- 1.7936 0.9525 1.8365 IR Inten -- 109.9600 34.6336 323.8833 Raman Activ -- 13.2560 1.8067 1.0131 Depolar (P) -- 0.3474 0.7499 0.7488 Depolar (U) -- 0.5156 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.01 -0.02 -0.03 0.00 0.05 -0.12 0.01 2 6 -0.03 -0.09 0.00 -0.01 0.04 0.00 0.02 0.02 0.00 3 6 0.00 0.04 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 4 6 0.03 -0.09 0.00 -0.01 -0.04 0.00 0.03 -0.02 0.00 5 6 -0.06 0.04 -0.01 -0.02 0.03 0.00 0.05 0.13 -0.01 6 6 0.00 0.21 0.04 -0.03 0.00 0.00 0.13 0.00 0.00 7 1 0.17 -0.46 0.00 -0.26 0.50 0.01 0.00 0.07 0.00 8 1 0.00 0.04 0.00 0.55 0.00 0.00 -0.56 0.00 0.00 9 1 -0.17 -0.46 0.00 -0.26 -0.50 -0.01 -0.01 -0.09 0.00 10 8 0.01 0.02 0.00 -0.01 0.00 0.00 -0.11 0.02 0.00 11 1 -0.30 0.09 -0.01 0.16 -0.04 0.00 0.50 -0.11 0.01 12 8 0.00 -0.13 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.44 0.18 0.00 0.00 0.00 0.01 -0.05 -0.02 14 8 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.12 -0.02 0.00 15 1 0.30 0.09 -0.01 0.16 0.04 0.00 0.55 0.13 -0.01 25 26 27 A A A Frequencies -- 1234.7877 1318.2858 1326.0479 Red. masses -- 1.1994 2.5078 2.1218 Frc consts -- 1.0775 2.5678 2.1983 IR Inten -- 12.3102 77.1607 4.4371 Raman Activ -- 3.8880 7.7143 0.0388 Depolar (P) -- 0.6599 0.2947 0.7465 Depolar (U) -- 0.7951 0.4552 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.13 -0.09 0.00 0.09 -0.02 -0.01 2 6 0.01 0.02 0.00 0.01 -0.05 0.00 0.09 -0.13 0.00 3 6 0.00 0.01 0.00 0.00 0.10 0.00 -0.07 0.00 0.00 4 6 -0.01 0.02 0.00 -0.01 -0.05 0.00 0.09 0.13 0.00 5 6 0.03 -0.03 0.00 -0.13 -0.09 0.00 0.09 0.02 0.01 6 6 0.01 0.00 0.06 0.00 0.18 -0.04 -0.16 0.00 0.00 7 1 -0.07 0.17 0.01 -0.11 0.18 0.00 -0.22 0.43 0.01 8 1 -0.02 0.01 0.00 0.00 0.11 0.01 -0.51 0.00 0.00 9 1 0.07 0.17 0.01 0.10 0.17 0.00 -0.22 -0.43 -0.01 10 8 -0.03 -0.01 0.00 -0.10 0.03 0.00 -0.01 0.04 0.00 11 1 0.35 -0.09 0.02 0.48 -0.10 -0.01 -0.29 0.10 -0.02 12 8 0.00 -0.03 -0.06 0.00 -0.04 0.03 0.00 0.00 0.00 13 1 0.00 0.79 0.25 0.00 -0.53 -0.15 0.02 0.00 0.00 14 8 0.02 -0.01 0.00 0.10 0.03 0.00 -0.01 -0.04 0.00 15 1 -0.31 -0.08 0.01 -0.48 -0.10 -0.01 -0.28 -0.10 0.02 28 29 30 A A A Frequencies -- 1398.0704 1412.8992 1542.1609 Red. masses -- 2.2486 2.2110 3.1562 Frc consts -- 2.5895 2.6005 4.4226 IR Inten -- 9.1387 56.1822 55.1640 Raman Activ -- 2.1952 1.8363 1.0959 Depolar (P) -- 0.0468 0.7497 0.7500 Depolar (U) -- 0.0895 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.01 -0.06 -0.13 -0.01 -0.11 0.18 0.01 2 6 -0.06 0.06 0.00 -0.06 0.06 0.00 -0.04 -0.14 0.00 3 6 0.00 -0.11 0.00 0.19 0.00 0.00 0.18 0.00 0.00 4 6 0.06 0.05 0.00 -0.06 -0.06 0.00 -0.04 0.14 0.00 5 6 0.12 0.10 0.01 -0.06 0.13 0.01 -0.12 -0.18 -0.01 6 6 0.00 0.15 -0.02 0.10 0.00 0.00 0.14 0.00 0.00 7 1 0.11 -0.27 0.00 -0.08 0.10 -0.01 -0.27 0.22 0.01 8 1 -0.01 -0.12 0.00 -0.46 0.00 0.00 -0.62 0.00 0.00 9 1 -0.11 -0.27 0.00 -0.08 -0.09 0.01 -0.27 -0.23 -0.01 10 8 0.02 -0.06 -0.01 0.04 0.03 0.01 0.02 -0.05 -0.01 11 1 0.52 -0.17 0.01 -0.55 0.15 -0.02 0.28 -0.09 0.02 12 8 0.00 -0.05 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 -0.29 -0.08 0.01 0.00 0.00 -0.03 0.00 0.00 14 8 -0.02 -0.06 -0.01 0.04 -0.03 -0.01 0.02 0.05 0.01 15 1 -0.53 -0.17 0.01 -0.54 -0.15 0.02 0.28 0.09 -0.02 31 32 33 A A A Frequencies -- 1548.8551 1666.3657 1678.4530 Red. masses -- 3.6697 6.6435 6.0672 Frc consts -- 5.1869 10.8690 10.0706 IR Inten -- 115.7567 163.2087 11.2889 Raman Activ -- 1.3584 18.6791 10.1586 Depolar (P) -- 0.7488 0.7500 0.6704 Depolar (U) -- 0.8564 0.8571 0.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.00 0.26 0.07 0.00 0.06 0.34 0.01 2 6 -0.12 0.12 0.00 -0.21 0.09 0.00 0.07 -0.27 0.00 3 6 0.00 -0.10 0.00 0.36 0.00 0.00 0.00 0.12 0.00 4 6 0.12 0.12 0.00 -0.21 -0.08 0.00 -0.07 -0.27 0.00 5 6 -0.23 0.04 0.00 0.26 -0.08 0.00 -0.06 0.34 0.01 6 6 0.00 -0.20 0.01 -0.35 0.00 0.00 0.00 -0.19 0.01 7 1 0.22 -0.50 -0.01 -0.03 -0.28 0.00 -0.21 0.19 0.01 8 1 0.00 -0.12 0.00 -0.44 0.00 0.00 0.00 0.13 0.00 9 1 -0.22 -0.50 -0.01 -0.03 0.28 0.00 0.21 0.19 0.01 10 8 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.04 -0.01 11 1 0.25 -0.06 0.01 0.25 -0.07 0.00 0.41 -0.12 0.02 12 8 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.15 0.03 0.02 0.00 0.00 0.00 0.07 0.02 14 8 0.08 0.00 0.00 -0.04 0.00 0.00 0.02 -0.04 -0.01 15 1 -0.25 -0.06 0.01 0.26 0.07 0.00 -0.41 -0.12 0.02 34 35 36 A A A Frequencies -- 3195.9829 3222.6411 3227.0948 Red. masses -- 1.0877 1.0914 1.0951 Frc consts -- 6.5458 6.6781 6.7191 IR Inten -- 10.6740 7.4544 4.6794 Raman Activ -- 76.0072 65.1212 184.7613 Depolar (P) -- 0.5956 0.7496 0.1126 Depolar (U) -- 0.7466 0.8569 0.2024 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 0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 3 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.02 0.01 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.22 -0.13 0.00 0.61 0.34 0.00 0.58 0.33 0.00 8 1 0.00 0.93 0.01 0.00 -0.01 0.00 0.00 0.36 0.00 9 1 0.22 -0.13 0.00 0.62 -0.35 0.00 -0.56 0.32 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3679.9376 3685.4325 3689.9860 Red. masses -- 1.0667 1.0648 1.0648 Frc consts -- 8.5106 8.5208 8.5421 IR Inten -- 51.4809 1.0520 105.1108 Raman Activ -- 194.1308 21.6154 85.3338 Depolar (P) -- 0.2127 0.7467 0.2632 Depolar (U) -- 0.3507 0.8550 0.4167 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.01 0.04 0.01 11 1 0.03 0.14 0.02 0.14 0.65 0.10 -0.15 -0.70 -0.11 12 8 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.34 -0.91 0.00 0.01 -0.02 0.00 0.07 -0.20 14 8 0.00 -0.01 0.00 -0.01 0.04 0.01 -0.01 0.04 0.01 15 1 -0.03 0.15 0.02 0.15 -0.71 -0.11 0.13 -0.63 -0.10 ------------------- - 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 126.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 782.24918 978.255621754.00356 X 1.00000 -0.00006 0.00000 Y 0.00006 0.99998 -0.00629 Z 0.00000 0.00629 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11072 0.08854 0.04938 Rotational constants (GHZ): 2.30712 1.84486 1.02893 Zero-point vibrational energy 297891.2 (Joules/Mol) 71.19770 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 246.36 337.24 397.60 407.77 419.83 (Kelvin) 446.95 732.00 734.63 743.34 766.86 835.71 847.47 886.25 986.29 1021.04 1117.75 1200.06 1237.55 1377.36 1514.79 1551.22 1694.83 1709.19 1774.56 1776.58 1896.72 1907.88 2011.51 2032.84 2218.82 2228.45 2397.53 2414.92 4598.30 4636.66 4643.06 5294.60 5302.51 5309.06 Zero-point correction= 0.113461 (Hartree/Particle) Thermal correction to Energy= 0.121132 Thermal correction to Enthalpy= 0.122076 Thermal correction to Gibbs Free Energy= 0.081777 Sum of electronic and zero-point Energies= -457.782625 Sum of electronic and thermal Energies= -457.774953 Sum of electronic and thermal Enthalpies= -457.774009 Sum of electronic and thermal Free Energies= -457.814308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.012 30.416 84.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.408 Rotational 0.889 2.981 28.686 Vibrational 74.234 24.454 15.723 Vibration 1 0.626 1.878 2.422 Vibration 2 0.654 1.788 1.845 Vibration 3 0.678 1.717 1.556 Vibration 4 0.682 1.704 1.513 Vibration 5 0.687 1.689 1.464 Vibration 6 0.699 1.653 1.359 Vibration 7 0.864 1.231 0.637 Vibration 8 0.866 1.227 0.632 Vibration 9 0.872 1.213 0.618 Vibration 10 0.888 1.177 0.581 Vibration 11 0.938 1.073 0.484 Vibration 12 0.946 1.055 0.469 Vibration 13 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.242716D-37 -37.614901 -86.611511 Total V=0 0.374379D+15 14.573312 33.556291 Vib (Bot) 0.105236D-50 -50.977836 -117.380806 Vib (Bot) 1 0.117644D+01 0.070571 0.162496 Vib (Bot) 2 0.838672D+00 -0.076408 -0.175935 Vib (Bot) 3 0.697069D+00 -0.156724 -0.360870 Vib (Bot) 4 0.677158D+00 -0.169310 -0.389851 Vib (Bot) 5 0.654724D+00 -0.183942 -0.423542 Vib (Bot) 6 0.608486D+00 -0.215749 -0.496781 Vib (Bot) 7 0.320521D+00 -0.494144 -1.137808 Vib (Bot) 8 0.318850D+00 -0.496413 -1.143034 Vib (Bot) 9 0.313388D+00 -0.503918 -1.160314 Vib (Bot) 10 0.299221D+00 -0.524008 -1.206572 Vib (Bot) 11 0.262124D+00 -0.581494 -1.338939 Vib (Bot) 12 0.256364D+00 -0.591143 -1.361156 Vib (Bot) 13 0.238420D+00 -0.622658 -1.433723 Vib (V=0) 0.162322D+02 1.210377 2.786995 Vib (V=0) 1 0.177829D+01 0.250002 0.575651 Vib (V=0) 2 0.147641D+01 0.169206 0.389612 Vib (V=0) 3 0.135785D+01 0.132852 0.305902 Vib (V=0) 4 0.134175D+01 0.127672 0.293975 Vib (V=0) 5 0.132381D+01 0.121826 0.280514 Vib (V=0) 6 0.128756D+01 0.109769 0.252751 Vib (V=0) 7 0.109391D+01 0.038983 0.089762 Vib (V=0) 8 0.109301D+01 0.038626 0.088939 Vib (V=0) 9 0.109009D+01 0.037464 0.086265 Vib (V=0) 10 0.108269D+01 0.034506 0.079453 Vib (V=0) 11 0.106454D+01 0.027163 0.062546 Vib (V=0) 12 0.106189D+01 0.026080 0.060052 Vib (V=0) 13 0.105393D+01 0.022814 0.052531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556128D+08 7.745175 17.833924 Rotational 0.414725D+06 5.617760 12.935371 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015022 -0.000009048 0.000013437 2 6 0.000047864 0.000057947 0.000006611 3 6 -0.000000929 -0.000077228 -0.000003087 4 6 -0.000104912 0.000027995 -0.000009963 5 6 0.000081155 0.000008119 -0.000034800 6 6 -0.000038265 0.000012589 0.000026266 7 1 -0.000001448 -0.000011250 -0.000000704 8 1 -0.000009367 0.000003987 0.000003112 9 1 -0.000000786 0.000002160 -0.000001087 10 8 0.000002148 0.000001894 -0.000011172 11 1 -0.000001107 0.000000614 0.000004582 12 8 0.000010997 0.000004106 0.000002957 13 1 0.000007066 0.000006891 -0.000026343 14 8 -0.000032993 -0.000002045 0.000020164 15 1 0.000055598 -0.000026731 0.000010025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104912 RMS 0.000030173 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000015( 1) -0.000009( 16) 0.000013( 31) 2 C 0.000048( 2) 0.000058( 17) 0.000007( 32) 3 C -0.000001( 3) -0.000077( 18) -0.000003( 33) 4 C -0.000105( 4) 0.000028( 19) -0.000010( 34) 5 C 0.000081( 5) 0.000008( 20) -0.000035( 35) 6 C -0.000038( 6) 0.000013( 21) 0.000026( 36) 7 H -0.000001( 7) -0.000011( 22) -0.000001( 37) 8 H -0.000009( 8) 0.000004( 23) 0.000003( 38) 9 H -0.000001( 9) 0.000002( 24) -0.000001( 39) 10 O 0.000002( 10) 0.000002( 25) -0.000011( 40) 11 H -0.000001( 11) 0.000001( 26) 0.000005( 41) 12 O 0.000011( 12) 0.000004( 27) 0.000003( 42) 13 H 0.000007( 13) 0.000007( 28) -0.000026( 43) 14 O -0.000033( 14) -0.000002( 29) 0.000020( 44) 15 H 0.000056( 15) -0.000027( 30) 0.000010( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000104912 RMS 0.000030173 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 --- 0.00300 0.00771 0.00961 0.01158 0.01614 Eigenvalues --- 0.01696 0.02237 0.02525 0.03110 0.04530 Eigenvalues --- 0.04821 0.05131 0.05758 0.08182 0.08683 Eigenvalues --- 0.08805 0.11630 0.13106 0.13216 0.17781 Eigenvalues --- 0.20782 0.21412 0.24251 0.24969 0.26684 Eigenvalues --- 0.45316 0.52362 0.63725 0.68280 0.83589 Eigenvalues --- 0.87980 0.91942 0.94014 0.98846 1.06753 Eigenvalues --- 1.12310 1.12480 1.28684 1.29311 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. TrRot= 0.000022 -0.000034 0.000024 0.000006 -0.000002 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.10050 -0.00002 0.00000 -0.00001 0.00004 0.10054 Y1 -2.29801 -0.00001 0.00000 -0.00002 -0.00006 -2.29806 Z1 -0.06124 0.00001 0.00000 0.00021 0.00023 -0.06101 X2 2.73661 0.00005 0.00000 0.00010 0.00015 2.73676 Y2 -2.23748 0.00006 0.00000 0.00006 0.00006 -2.23741 Z2 0.06214 0.00001 0.00000 0.00012 0.00015 0.06229 X3 3.95537 0.00000 0.00000 0.00002 0.00004 3.95540 Y3 0.09938 -0.00008 0.00000 -0.00006 -0.00005 0.09933 Z3 0.18329 0.00000 0.00000 -0.00021 -0.00018 0.18311 X4 2.61681 -0.00010 0.00000 -0.00008 -0.00009 2.61672 Y4 2.37242 0.00003 0.00000 0.00004 0.00004 2.37246 Z4 0.15344 -0.00001 0.00000 -0.00027 -0.00024 0.15320 X5 -0.01938 0.00008 0.00000 0.00017 0.00017 -0.01921 Y5 2.30078 0.00001 0.00000 -0.00006 -0.00009 2.30069 Z5 0.02964 -0.00003 0.00000 0.00002 0.00005 0.02968 X6 -1.25768 -0.00004 0.00000 0.00003 0.00006 -1.25762 Y6 -0.03219 0.00001 0.00000 -0.00004 -0.00009 -0.03229 Z6 -0.02633 0.00003 0.00000 0.00024 0.00026 -0.02608 X7 3.78018 0.00000 0.00000 -0.00001 0.00006 3.78023 Y7 -4.00151 -0.00001 0.00000 -0.00004 -0.00002 -4.00154 Z7 0.04875 0.00000 0.00000 0.00009 0.00012 0.04888 X8 6.00579 -0.00001 0.00000 -0.00001 0.00001 6.00580 Y8 0.15076 0.00000 0.00000 0.00009 0.00013 0.15088 Z8 0.27654 0.00000 0.00000 -0.00029 -0.00025 0.27629 X9 3.56708 0.00000 0.00000 -0.00006 -0.00009 3.56699 Y9 4.18759 0.00000 0.00000 0.00004 0.00005 4.18763 Z9 0.21076 0.00000 0.00000 -0.00041 -0.00037 0.21038 X10 -1.14882 0.00000 0.00000 0.00014 0.00021 -1.14861 Y10 -4.54626 0.00000 0.00000 -0.00006 -0.00011 -4.54636 Z10 -0.19348 -0.00001 0.00000 -0.00007 -0.00005 -0.19353 X11 -2.91419 0.00000 0.00000 -0.00004 0.00003 -2.91415 Y11 -4.14607 0.00000 0.00000 -0.00010 -0.00017 -4.14624 Z11 -0.52728 0.00000 0.00000 0.00080 0.00082 -0.52646 X12 -3.90730 0.00001 0.00000 0.00014 0.00016 -3.90714 Y12 -0.09814 0.00000 0.00000 0.00020 0.00012 -0.09802 Z12 -0.19086 0.00000 0.00000 -0.00062 -0.00060 -0.19146 X13 -4.58903 0.00001 0.00000 -0.00060 -0.00058 -4.58961 Y13 -0.15122 0.00001 0.00000 0.00189 0.00180 -0.14942 Z13 1.51638 -0.00003 0.00000 -0.00092 -0.00090 1.51548 X14 -1.38345 -0.00003 0.00000 -0.00029 -0.00032 -1.38376 Y14 4.48482 0.00000 0.00000 -0.00033 -0.00038 4.48444 Z14 -0.01627 0.00002 0.00000 0.00082 0.00084 -0.01543 X15 -3.12657 0.00006 0.00000 0.00016 0.00014 -3.12644 Y15 4.00766 -0.00003 0.00000 -0.00115 -0.00122 4.00644 Z15 -0.36584 0.00001 0.00000 0.00012 0.00013 -0.36571 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-7.666780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6O3|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Pyrogallol||0,1|C,0.0531821763,-1 .2160521827,-0.0324063117|C,1.4481507493,-1.1840217195,0.0328820122|C, 2.093089099,0.0525894717,0.0969922167|C,1.3847542954,1.2554294982,0.08 11976639|C,-0.0102534779,1.2175213017,0.0156829094|C,-0.6655358123,-0. 0170361593,-0.0139354451|H,2.0003826571,-2.1175103269,0.0257985571|H,3 .1781251383,0.0797782683,0.1463375238|H,1.8876169873,2.2159752765,0.11 15278823|O,-0.6079307246,-2.4057762704,-0.1023850295|H,-1.5421217727,- 2.1940045438,-0.2790251973|O,-2.0676558065,-0.0519310541,-0.1009987819 |H,-2.4284088659,-0.0800235725,0.8024331329|O,-0.732089107,2.373262397 3,-0.0086104593|H,-1.654511218,2.1207630553,-0.1935960057||Version=x86 -Win32-G03RevB.04|State=1-A|HF=-457.8960855|RMSD=4.364e-009|RMSF=3.017 e-005|Dipole=-0.7474751,-0.0273442,0.4035395|DipoleDeriv=0.526821,0.54 74559,0.0403277,0.4872256,1.0221689,0.0768481,0.05027,0.069261,0.15326 05,-0.2574396,-0.3159344,-0.0111149,-0.0626275,-0.1789102,-0.0002727,- 0.0105525,-0.0234689,-0.1941251,0.1646118,-0.0046889,0.0180346,-0.0046 175,0.3313633,0.0090119,0.0180521,0.0090138,-0.1000474,-0.2765817,0.31 10727,0.001217,0.0579236,-0.160383,0.0009918,-0.0093984,0.0238273,-0.1 93146,0.5815801,-0.5718433,0.0215083,-0.512112,0.9718903,-0.0420353,0. 0338097,-0.0341766,0.1489926,0.7583535,0.0274556,-0.0266523,0.0280403, -0.26892,-0.0042382,-0.0547155,-0.0048965,-0.0855289,0.0355086,0.05180 55,-0.0013748,0.0576588,-0.0398011,-0.0028601,-0.0045841,-0.0086896,0. 1346642,-0.1127782,-0.0044599,-0.0111914,-0.0044412,0.0672726,-0.00117 26,-0.0116037,-0.0012036,0.1119124,0.0409857,-0.0475032,-0.003311,-0.0 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1,-0.00002800,0.00000996,-0.00008116,-0.00000812,0.00003480,0.00003827 ,-0.00001259,-0.00002627,0.00000145,0.00001125,0.00000070,0.00000937,- 0.00000399,-0.00000311,0.00000079,-0.00000216,0.00000109,-0.00000215,- 0.00000189,0.00001117,0.00000111,-0.00000061,-0.00000458,-0.00001100,- 0.00000411,-0.00000296,-0.00000707,-0.00000689,0.00002634,0.00003299,0 .00000204,-0.00002016,-0.00005560,0.00002673,-0.00001003|||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 1 hours 10 minutes 59.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 16:33:33 2010.