Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67735/Gau-371.inp -scrdir=/home/scan-user-1/run/67735/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3065668.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.47988 -1.14873 -0.18053 C -0.12736 -0.76965 -0.76377 C -0.12735 0.76964 -0.76379 C -1.47986 1.14874 -0.18052 H -0.06233 -1.19724 -1.77069 H -0.06235 1.1972 -1.77072 O -2.20541 0.00001 0.11351 O -1.92414 2.24099 0.02886 O -1.92418 -2.24097 0.02886 C 0.96737 0.66965 1.47047 C 0.96735 -0.6696 1.47049 C 1.06132 -1.29718 0.09706 C 2.35986 -0.77845 -0.58393 C 2.35987 0.77839 -0.58397 C 1.06134 1.29718 0.09701 H 0.90803 -1.27837 2.36811 H 0.90806 1.27846 2.36806 H 3.22691 -1.16798 -0.04191 H 2.41908 -1.17092 -1.60633 H 3.22694 1.16794 -0.042 H 2.41906 1.1708 -1.6064 H 1.03524 2.38902 0.13042 H 1.03519 -2.38903 0.13052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 estimate D2E/DX2 ! ! R2 R(1,7) 1.3901 estimate D2E/DX2 ! ! R3 R(1,9) 1.1976 estimate D2E/DX2 ! ! R4 R(2,3) 1.5393 estimate D2E/DX2 ! ! R5 R(2,5) 1.0959 estimate D2E/DX2 ! ! R6 R(2,12) 1.5596 estimate D2E/DX2 ! ! R7 R(3,4) 1.5209 estimate D2E/DX2 ! ! R8 R(3,6) 1.0959 estimate D2E/DX2 ! ! R9 R(3,15) 1.5596 estimate D2E/DX2 ! ! R10 R(4,7) 1.3901 estimate D2E/DX2 ! ! R11 R(4,8) 1.1976 estimate D2E/DX2 ! ! R12 R(10,11) 1.3393 estimate D2E/DX2 ! ! R13 R(10,15) 1.5129 estimate D2E/DX2 ! ! R14 R(10,17) 1.0862 estimate D2E/DX2 ! ! R15 R(11,12) 1.5129 estimate D2E/DX2 ! ! R16 R(11,16) 1.0862 estimate D2E/DX2 ! ! R17 R(12,13) 1.5553 estimate D2E/DX2 ! ! R18 R(12,23) 1.0927 estimate D2E/DX2 ! ! R19 R(13,14) 1.5568 estimate D2E/DX2 ! ! R20 R(13,18) 1.0942 estimate D2E/DX2 ! ! R21 R(13,19) 1.0968 estimate D2E/DX2 ! ! R22 R(14,15) 1.5553 estimate D2E/DX2 ! ! R23 R(14,20) 1.0942 estimate D2E/DX2 ! ! R24 R(14,21) 1.0967 estimate D2E/DX2 ! ! R25 R(15,22) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.8333 estimate D2E/DX2 ! ! A2 A(2,1,9) 128.6293 estimate D2E/DX2 ! ! A3 A(7,1,9) 121.5369 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.4331 estimate D2E/DX2 ! ! A5 A(1,2,5) 107.9309 estimate D2E/DX2 ! ! A6 A(1,2,12) 112.446 estimate D2E/DX2 ! ! A7 A(3,2,5) 112.9651 estimate D2E/DX2 ! ! A8 A(3,2,12) 109.7705 estimate D2E/DX2 ! ! A9 A(5,2,12) 109.2663 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.433 estimate D2E/DX2 ! ! A11 A(2,3,6) 112.9647 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.7707 estimate D2E/DX2 ! ! A13 A(4,3,6) 107.9308 estimate D2E/DX2 ! ! A14 A(4,3,15) 112.4459 estimate D2E/DX2 ! ! A15 A(6,3,15) 109.2668 estimate D2E/DX2 ! ! A16 A(3,4,7) 109.8333 estimate D2E/DX2 ! ! A17 A(3,4,8) 128.6293 estimate D2E/DX2 ! ! A18 A(7,4,8) 121.537 estimate D2E/DX2 ! ! A19 A(1,7,4) 111.451 estimate D2E/DX2 ! ! A20 A(11,10,15) 114.5059 estimate D2E/DX2 ! ! A21 A(11,10,17) 124.0886 estimate D2E/DX2 ! ! A22 A(15,10,17) 121.4053 estimate D2E/DX2 ! ! A23 A(10,11,12) 114.506 estimate D2E/DX2 ! ! A24 A(10,11,16) 124.0885 estimate D2E/DX2 ! ! A25 A(12,11,16) 121.4053 estimate D2E/DX2 ! ! A26 A(2,12,11) 108.2657 estimate D2E/DX2 ! ! A27 A(2,12,13) 106.371 estimate D2E/DX2 ! ! A28 A(2,12,23) 109.6743 estimate D2E/DX2 ! ! A29 A(11,12,13) 108.1179 estimate D2E/DX2 ! ! A30 A(11,12,23) 112.6568 estimate D2E/DX2 ! ! A31 A(13,12,23) 111.5086 estimate D2E/DX2 ! ! A32 A(12,13,14) 109.4836 estimate D2E/DX2 ! ! A33 A(12,13,18) 109.0238 estimate D2E/DX2 ! ! A34 A(12,13,19) 109.5048 estimate D2E/DX2 ! ! A35 A(14,13,18) 110.8549 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.9667 estimate D2E/DX2 ! ! A37 A(18,13,19) 106.9538 estimate D2E/DX2 ! ! A38 A(13,14,15) 109.4836 estimate D2E/DX2 ! ! A39 A(13,14,20) 110.8549 estimate D2E/DX2 ! ! A40 A(13,14,21) 110.9667 estimate D2E/DX2 ! ! A41 A(15,14,20) 109.0241 estimate D2E/DX2 ! ! A42 A(15,14,21) 109.5045 estimate D2E/DX2 ! ! A43 A(20,14,21) 106.9537 estimate D2E/DX2 ! ! A44 A(3,15,10) 108.2654 estimate D2E/DX2 ! ! A45 A(3,15,14) 106.371 estimate D2E/DX2 ! ! A46 A(3,15,22) 109.6743 estimate D2E/DX2 ! ! A47 A(10,15,14) 108.1182 estimate D2E/DX2 ! ! A48 A(10,15,22) 112.6568 estimate D2E/DX2 ! ! A49 A(14,15,22) 111.5086 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.7574 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -119.6893 estimate D2E/DX2 ! ! D3 D(7,1,2,12) 119.7195 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -179.0002 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 60.5532 estimate D2E/DX2 ! ! D6 D(9,1,2,12) -60.0381 estimate D2E/DX2 ! ! D7 D(2,1,7,4) -1.3038 estimate D2E/DX2 ! ! D8 D(9,1,7,4) 178.4739 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0011 estimate D2E/DX2 ! ! D10 D(1,2,3,6) -117.0204 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 120.7623 estimate D2E/DX2 ! ! D12 D(5,2,3,4) 117.0231 estimate D2E/DX2 ! ! D13 D(5,2,3,6) 0.0016 estimate D2E/DX2 ! ! D14 D(5,2,3,15) -122.2157 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -120.7601 estimate D2E/DX2 ! ! D16 D(12,2,3,6) 122.2183 estimate D2E/DX2 ! ! D17 D(12,2,3,15) 0.001 estimate D2E/DX2 ! ! D18 D(1,2,12,11) -61.4371 estimate D2E/DX2 ! ! D19 D(1,2,12,13) -177.4306 estimate D2E/DX2 ! ! D20 D(1,2,12,23) 61.8483 estimate D2E/DX2 ! ! D21 D(3,2,12,11) 54.3522 estimate D2E/DX2 ! ! D22 D(3,2,12,13) -61.6414 estimate D2E/DX2 ! ! D23 D(3,2,12,23) 177.6375 estimate D2E/DX2 ! ! D24 D(5,2,12,11) 178.7436 estimate D2E/DX2 ! ! D25 D(5,2,12,13) 62.7501 estimate D2E/DX2 ! ! D26 D(5,2,12,23) -57.971 estimate D2E/DX2 ! ! D27 D(2,3,4,7) -0.7593 estimate D2E/DX2 ! ! D28 D(2,3,4,8) 178.999 estimate D2E/DX2 ! ! D29 D(6,3,4,7) 119.6867 estimate D2E/DX2 ! ! D30 D(6,3,4,8) -60.5549 estimate D2E/DX2 ! ! D31 D(15,3,4,7) -119.7216 estimate D2E/DX2 ! ! D32 D(15,3,4,8) 60.0368 estimate D2E/DX2 ! ! D33 D(2,3,15,10) -54.3536 estimate D2E/DX2 ! ! D34 D(2,3,15,14) 61.6401 estimate D2E/DX2 ! ! D35 D(2,3,15,22) -177.6387 estimate D2E/DX2 ! ! D36 D(4,3,15,10) 61.4355 estimate D2E/DX2 ! ! D37 D(4,3,15,14) 177.4293 estimate D2E/DX2 ! ! D38 D(4,3,15,22) -61.8496 estimate D2E/DX2 ! ! D39 D(6,3,15,10) -178.7451 estimate D2E/DX2 ! ! D40 D(6,3,15,14) -62.7513 estimate D2E/DX2 ! ! D41 D(6,3,15,22) 57.9698 estimate D2E/DX2 ! ! D42 D(3,4,7,1) 1.3046 estimate D2E/DX2 ! ! D43 D(8,4,7,1) -178.4739 estimate D2E/DX2 ! ! D44 D(15,10,11,12) 0.0004 estimate D2E/DX2 ! ! D45 D(15,10,11,16) 179.8671 estimate D2E/DX2 ! ! D46 D(17,10,11,12) -179.8668 estimate D2E/DX2 ! ! D47 D(17,10,11,16) -0.0002 estimate D2E/DX2 ! ! D48 D(11,10,15,3) 57.1853 estimate D2E/DX2 ! ! D49 D(11,10,15,14) -57.6674 estimate D2E/DX2 ! ! D50 D(11,10,15,22) 178.6488 estimate D2E/DX2 ! ! D51 D(17,10,15,3) -122.9435 estimate D2E/DX2 ! ! D52 D(17,10,15,14) 122.2038 estimate D2E/DX2 ! ! D53 D(17,10,15,22) -1.4801 estimate D2E/DX2 ! ! D54 D(10,11,12,2) -57.1856 estimate D2E/DX2 ! ! D55 D(10,11,12,13) 57.6672 estimate D2E/DX2 ! ! D56 D(10,11,12,23) -178.6492 estimate D2E/DX2 ! ! D57 D(16,11,12,2) 122.9438 estimate D2E/DX2 ! ! D58 D(16,11,12,13) -122.2034 estimate D2E/DX2 ! ! D59 D(16,11,12,23) 1.4801 estimate D2E/DX2 ! ! D60 D(2,12,13,14) 61.4513 estimate D2E/DX2 ! ! D61 D(2,12,13,18) -177.1206 estimate D2E/DX2 ! ! D62 D(2,12,13,19) -60.4183 estimate D2E/DX2 ! ! D63 D(11,12,13,14) -54.6417 estimate D2E/DX2 ! ! D64 D(11,12,13,18) 66.7864 estimate D2E/DX2 ! ! D65 D(11,12,13,19) -176.5113 estimate D2E/DX2 ! ! D66 D(23,12,13,14) -179.0152 estimate D2E/DX2 ! ! D67 D(23,12,13,18) -57.5871 estimate D2E/DX2 ! ! D68 D(23,12,13,19) 59.1152 estimate D2E/DX2 ! ! D69 D(12,13,14,15) 0.001 estimate D2E/DX2 ! ! D70 D(12,13,14,20) 120.3184 estimate D2E/DX2 ! ! D71 D(12,13,14,21) -120.9863 estimate D2E/DX2 ! ! D72 D(18,13,14,15) -120.3159 estimate D2E/DX2 ! ! D73 D(18,13,14,20) 0.0014 estimate D2E/DX2 ! ! D74 D(18,13,14,21) 118.6967 estimate D2E/DX2 ! ! D75 D(19,13,14,15) 120.9887 estimate D2E/DX2 ! ! D76 D(19,13,14,20) -118.694 estimate D2E/DX2 ! ! D77 D(19,13,14,21) 0.0014 estimate D2E/DX2 ! ! D78 D(13,14,15,3) -61.4525 estimate D2E/DX2 ! ! D79 D(13,14,15,10) 54.6403 estimate D2E/DX2 ! ! D80 D(13,14,15,22) 179.014 estimate D2E/DX2 ! ! D81 D(20,14,15,3) 177.1192 estimate D2E/DX2 ! ! D82 D(20,14,15,10) -66.788 estimate D2E/DX2 ! ! D83 D(20,14,15,22) 57.5857 estimate D2E/DX2 ! ! D84 D(21,14,15,3) 60.4169 estimate D2E/DX2 ! ! D85 D(21,14,15,10) 176.5097 estimate D2E/DX2 ! ! D86 D(21,14,15,22) -59.1166 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479880 -1.148728 -0.180526 2 6 0 -0.127357 -0.769653 -0.763774 3 6 0 -0.127348 0.769637 -0.763791 4 6 0 -1.479857 1.148738 -0.180524 5 1 0 -0.062334 -1.197241 -1.770688 6 1 0 -0.062347 1.197195 -1.770720 7 8 0 -2.205415 0.000012 0.113510 8 8 0 -1.924136 2.240987 0.028861 9 8 0 -1.924182 -2.240969 0.028857 10 6 0 0.967371 0.669652 1.470468 11 6 0 0.967352 -0.669600 1.470494 12 6 0 1.061316 -1.297181 0.097061 13 6 0 2.359863 -0.778448 -0.583926 14 6 0 2.359872 0.778387 -0.583972 15 6 0 1.061343 1.297175 0.097008 16 1 0 0.908026 -1.278369 2.368112 17 1 0 0.908060 1.278459 2.368060 18 1 0 3.226911 -1.167976 -0.041911 19 1 0 2.419075 -1.170924 -1.606334 20 1 0 3.226938 1.167937 -0.042001 21 1 0 2.419064 1.170802 -1.606404 22 1 0 1.035237 2.389022 0.130424 23 1 0 1.035187 -2.389027 0.130521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520919 0.000000 3 C 2.418608 1.539290 0.000000 4 C 2.297466 2.418607 1.520920 0.000000 5 H 2.130823 1.095872 2.210583 3.168850 0.000000 6 H 3.168828 2.210579 1.095873 2.130823 2.394436 7 O 1.390130 2.383346 2.383347 1.390130 3.094578 8 O 3.425109 3.594529 2.453898 1.197595 4.304195 9 O 1.197596 2.453898 3.594531 3.425110 2.791811 10 C 3.467178 2.874346 2.490044 2.990689 3.879520 11 C 2.990715 2.490051 2.874335 3.467138 3.441500 12 C 2.560619 1.559572 2.534901 3.537956 2.181986 13 C 3.878591 2.493729 2.935155 4.315116 2.729621 14 C 4.315117 2.935143 2.493727 3.878589 3.343424 15 C 3.537977 2.534903 1.559570 2.560616 3.312559 16 H 3.494919 3.337592 3.882672 4.253044 4.251805 17 H 4.253091 3.882684 3.337583 3.494890 4.919349 18 H 4.708871 3.454108 3.940369 5.247861 3.716000 19 H 4.151538 2.712055 3.310578 4.755569 2.486985 20 H 5.247882 3.940369 3.454107 4.708872 4.404740 21 H 4.755535 3.310536 2.712037 4.151531 3.433941 22 H 4.351802 3.482591 2.184864 2.821470 4.204780 23 H 2.821463 2.184867 3.482591 4.351779 2.497899 6 7 8 9 10 6 H 0.000000 7 O 3.094561 0.000000 8 O 2.791819 2.260144 0.000000 9 O 4.304170 2.260145 4.481956 0.000000 10 C 3.441500 3.515156 3.592790 4.348682 0.000000 11 C 3.879520 3.515144 4.348623 3.592838 1.339252 12 C 3.312572 3.514899 4.629925 3.131866 2.400730 13 C 3.343463 4.683394 5.276850 4.568097 2.873423 14 C 2.729637 4.683396 4.568095 5.276854 2.484272 15 C 2.181991 3.514913 3.131854 4.629953 1.512947 16 H 4.919347 4.051050 5.087151 3.797383 2.145710 17 H 4.251799 4.051068 3.797321 5.087223 1.086202 18 H 4.404774 5.558643 6.177323 5.262137 3.281720 19 H 3.434016 5.070982 5.760076 4.762639 3.868058 20 H 3.716009 5.558659 5.262131 6.177354 2.764325 21 H 2.486986 5.070962 4.762644 5.760039 3.438852 22 H 2.497897 4.026100 2.964813 5.495934 2.180953 23 H 4.204793 4.026077 5.495904 2.964814 3.339996 11 12 13 14 15 11 C 0.000000 12 C 1.512946 0.000000 13 C 2.484266 1.555330 0.000000 14 C 2.873432 2.541267 1.556835 0.000000 15 C 2.400729 2.594356 2.541267 1.555330 0.000000 16 H 1.086203 2.276296 3.327504 3.879807 3.437273 17 H 2.145711 3.437273 3.879796 3.327510 2.276296 18 H 2.764300 2.173893 1.094205 2.198617 3.284197 19 H 3.438851 2.181973 1.096750 2.201941 3.291857 20 H 3.281754 3.284214 2.198617 1.094205 2.173897 21 H 3.868055 3.291840 2.201940 1.096750 2.181969 22 H 3.339995 3.686446 3.506821 2.204351 1.092670 23 H 2.180954 1.092671 2.204352 3.506822 3.686447 16 17 18 19 20 16 H 0.000000 17 H 2.556828 0.000000 18 H 3.346285 4.143679 0.000000 19 H 4.253356 4.906980 1.760689 0.000000 20 H 4.143719 3.346312 2.335913 2.927465 0.000000 21 H 4.906980 4.253362 2.927480 2.341726 1.760689 22 H 4.298045 2.501307 4.181551 4.195778 2.514823 23 H 2.501309 4.298046 2.514827 2.532901 4.181570 21 22 23 21 H 0.000000 22 H 2.532905 0.000000 23 H 4.195761 4.778049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.479880 -1.148728 -0.180526 2 6 0 -0.127357 -0.769653 -0.763774 3 6 0 -0.127348 0.769637 -0.763791 4 6 0 -1.479857 1.148738 -0.180524 5 1 0 -0.062334 -1.197241 -1.770688 6 1 0 -0.062347 1.197195 -1.770720 7 8 0 -2.205415 0.000012 0.113510 8 8 0 -1.924136 2.240987 0.028861 9 8 0 -1.924182 -2.240969 0.028857 10 6 0 0.967371 0.669652 1.470468 11 6 0 0.967352 -0.669600 1.470494 12 6 0 1.061316 -1.297181 0.097061 13 6 0 2.359863 -0.778448 -0.583926 14 6 0 2.359872 0.778387 -0.583972 15 6 0 1.061343 1.297175 0.097008 16 1 0 0.908026 -1.278369 2.368112 17 1 0 0.908060 1.278459 2.368060 18 1 0 3.226911 -1.167976 -0.041911 19 1 0 2.419075 -1.170924 -1.606334 20 1 0 3.226938 1.167937 -0.042001 21 1 0 2.419064 1.170802 -1.606404 22 1 0 1.035237 2.389022 0.130424 23 1 0 1.035187 -2.389027 0.130521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841178 0.8931089 0.6622201 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1635409883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=274985450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758290206 A.U. after 14 cycles Convg = 0.9824D-08 -V/T = 2.0091 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21865 -19.15853 -19.15852 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21958 -10.21955 -10.20463 Alpha occ. eigenvalues -- -10.20446 -10.20025 -10.19940 -1.13694 -1.07132 Alpha occ. eigenvalues -- -1.03267 -0.89524 -0.79562 -0.78219 -0.76075 Alpha occ. eigenvalues -- -0.68879 -0.63587 -0.63418 -0.61012 -0.57177 Alpha occ. eigenvalues -- -0.54237 -0.51462 -0.50371 -0.48149 -0.46734 Alpha occ. eigenvalues -- -0.46286 -0.43886 -0.43653 -0.43351 -0.42070 Alpha occ. eigenvalues -- -0.41074 -0.40695 -0.39653 -0.37627 -0.37394 Alpha occ. eigenvalues -- -0.34238 -0.33601 -0.32729 -0.31771 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26688 Alpha virt. eigenvalues -- -0.02561 -0.00590 -0.00215 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10798 0.12213 0.12781 0.14503 0.14984 Alpha virt. eigenvalues -- 0.15141 0.16195 0.16719 0.17642 0.18463 Alpha virt. eigenvalues -- 0.19499 0.20692 0.21198 0.22587 0.24759 Alpha virt. eigenvalues -- 0.26472 0.26921 0.31843 0.32122 0.34135 Alpha virt. eigenvalues -- 0.37676 0.40321 0.40977 0.43945 0.47274 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54386 0.54930 0.55521 Alpha virt. eigenvalues -- 0.57419 0.59235 0.59725 0.60797 0.61593 Alpha virt. eigenvalues -- 0.61901 0.65359 0.65416 0.65686 0.67674 Alpha virt. eigenvalues -- 0.68373 0.71094 0.72637 0.72686 0.77111 Alpha virt. eigenvalues -- 0.78410 0.79637 0.81194 0.81534 0.83185 Alpha virt. eigenvalues -- 0.83271 0.83637 0.84134 0.85959 0.86015 Alpha virt. eigenvalues -- 0.86835 0.87097 0.90219 0.92205 0.93313 Alpha virt. eigenvalues -- 0.93734 0.95988 0.96663 0.98317 0.99711 Alpha virt. eigenvalues -- 1.00711 1.03833 1.05286 1.08853 1.09465 Alpha virt. eigenvalues -- 1.15513 1.18945 1.19128 1.22720 1.24566 Alpha virt. eigenvalues -- 1.26241 1.33436 1.33870 1.39569 1.40154 Alpha virt. eigenvalues -- 1.42814 1.50630 1.53331 1.54950 1.60568 Alpha virt. eigenvalues -- 1.63219 1.64033 1.67557 1.68946 1.70049 Alpha virt. eigenvalues -- 1.71028 1.71610 1.72584 1.74026 1.74531 Alpha virt. eigenvalues -- 1.76085 1.78011 1.79774 1.80191 1.82491 Alpha virt. eigenvalues -- 1.84843 1.86183 1.87321 1.90042 1.90880 Alpha virt. eigenvalues -- 1.93900 1.96296 1.98088 1.98458 1.98985 Alpha virt. eigenvalues -- 2.01819 2.02803 2.05565 2.08287 2.10851 Alpha virt. eigenvalues -- 2.12839 2.15301 2.22656 2.24257 2.24373 Alpha virt. eigenvalues -- 2.27141 2.27282 2.35818 2.37468 2.40726 Alpha virt. eigenvalues -- 2.42221 2.43187 2.43859 2.46560 2.49479 Alpha virt. eigenvalues -- 2.52526 2.55830 2.61069 2.61470 2.63926 Alpha virt. eigenvalues -- 2.64666 2.68877 2.70881 2.71006 2.73569 Alpha virt. eigenvalues -- 2.74900 2.81115 2.81367 2.85077 2.87274 Alpha virt. eigenvalues -- 2.93687 2.98163 3.00551 3.14366 3.22838 Alpha virt. eigenvalues -- 4.01593 4.08061 4.13594 4.20161 4.28858 Alpha virt. eigenvalues -- 4.37305 4.43843 4.43932 4.54878 4.59494 Alpha virt. eigenvalues -- 4.60487 4.88951 4.94507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.354613 0.293296 -0.041766 -0.018448 -0.026196 0.003360 2 C 0.293296 5.434743 0.243295 -0.041767 0.346896 -0.027225 3 C -0.041766 0.243295 5.434744 0.293296 -0.027225 0.346896 4 C -0.018448 -0.041767 0.293296 4.354613 0.003361 -0.026196 5 H -0.026196 0.346896 -0.027225 0.003361 0.549562 -0.005464 6 H 0.003360 -0.027225 0.346896 -0.026196 -0.005464 0.549562 7 O 0.218479 -0.092897 -0.092897 0.218479 0.001672 0.001672 8 O -0.000100 0.003297 -0.076029 0.607681 -0.000043 -0.000819 9 O 0.607681 -0.076029 0.003297 -0.000100 -0.000818 -0.000043 10 C 0.001968 -0.031772 -0.035869 -0.000102 0.000954 0.004607 11 C -0.000103 -0.035868 -0.031772 0.001968 0.004607 0.000954 12 C -0.026476 0.343017 -0.035834 0.000978 -0.024788 0.001755 13 C 0.004051 -0.041354 -0.023843 -0.000037 -0.005651 0.000270 14 C -0.000037 -0.023843 -0.041354 0.004051 0.000270 -0.005650 15 C 0.000978 -0.035834 0.343018 -0.026477 0.001755 -0.024787 16 H 0.000829 0.003275 -0.000146 -0.000019 -0.000161 0.000018 17 H -0.000019 -0.000146 0.003275 0.000829 0.000018 -0.000161 18 H -0.000107 0.004848 0.000344 0.000009 0.000042 0.000011 19 H 0.000097 -0.005685 0.001310 -0.000015 0.004898 -0.000438 20 H 0.000009 0.000344 0.004848 -0.000107 0.000011 0.000042 21 H -0.000015 0.001310 -0.005685 0.000097 -0.000438 0.004898 22 H -0.000063 0.005752 -0.042526 -0.002826 -0.000150 -0.002318 23 H -0.002826 -0.042526 0.005752 -0.000063 -0.002318 -0.000150 7 8 9 10 11 12 1 C 0.218479 -0.000100 0.607681 0.001968 -0.000103 -0.026476 2 C -0.092897 0.003297 -0.076029 -0.031772 -0.035868 0.343017 3 C -0.092897 -0.076029 0.003297 -0.035869 -0.031772 -0.035834 4 C 0.218479 0.607681 -0.000100 -0.000102 0.001968 0.000978 5 H 0.001672 -0.000043 -0.000818 0.000954 0.004607 -0.024788 6 H 0.001672 -0.000819 -0.000043 0.004607 0.000954 0.001755 7 O 8.318649 -0.065085 -0.065085 -0.000171 -0.000171 0.000153 8 O -0.065085 7.962301 -0.000029 -0.000993 -0.000037 -0.000019 9 O -0.065085 -0.000029 7.962302 -0.000037 -0.000993 0.000947 10 C -0.000171 -0.000993 -0.000037 4.953897 0.660288 -0.049126 11 C -0.000171 -0.000037 -0.000993 0.660288 4.953898 0.386739 12 C 0.000153 -0.000019 0.000947 -0.049126 0.386739 4.928620 13 C -0.000095 -0.000004 0.000058 -0.029242 -0.037963 0.370145 14 C -0.000095 0.000058 -0.000004 -0.037962 -0.029242 -0.037324 15 C 0.000154 0.000947 -0.000019 0.386740 -0.049126 -0.002078 16 H -0.000021 0.000000 -0.000106 -0.044424 0.370517 -0.043112 17 H -0.000021 -0.000106 0.000000 0.370517 -0.044424 0.005373 18 H 0.000001 0.000000 0.000000 0.001977 -0.003731 -0.030736 19 H 0.000001 0.000000 -0.000001 0.000901 0.004975 -0.034429 20 H 0.000001 0.000000 0.000000 -0.003731 0.001977 0.001290 21 H 0.000001 -0.000001 0.000000 0.004975 0.000901 0.001056 22 H 0.000126 0.004518 0.000001 -0.034674 0.006277 -0.000123 23 H 0.000126 0.000001 0.004518 0.006277 -0.034674 0.372723 13 14 15 16 17 18 1 C 0.004051 -0.000037 0.000978 0.000829 -0.000019 -0.000107 2 C -0.041354 -0.023843 -0.035834 0.003275 -0.000146 0.004848 3 C -0.023843 -0.041354 0.343018 -0.000146 0.003275 0.000344 4 C -0.000037 0.004051 -0.026477 -0.000019 0.000829 0.000009 5 H -0.005651 0.000270 0.001755 -0.000161 0.000018 0.000042 6 H 0.000270 -0.005650 -0.024787 0.000018 -0.000161 0.000011 7 O -0.000095 -0.000095 0.000154 -0.000021 -0.000021 0.000001 8 O -0.000004 0.000058 0.000947 0.000000 -0.000106 0.000000 9 O 0.000058 -0.000004 -0.000019 -0.000106 0.000000 0.000000 10 C -0.029242 -0.037962 0.386740 -0.044424 0.370517 0.001977 11 C -0.037963 -0.029242 -0.049126 0.370517 -0.044424 -0.003731 12 C 0.370145 -0.037324 -0.002078 -0.043112 0.005373 -0.030736 13 C 5.075277 0.351044 -0.037324 0.003148 -0.000127 0.371594 14 C 0.351044 5.075277 0.370144 -0.000127 0.003148 -0.029840 15 C -0.037324 0.370144 4.928617 0.005373 -0.043112 0.001290 16 H 0.003148 -0.000127 0.005373 0.568235 -0.006347 0.000454 17 H -0.000127 0.003148 -0.043112 -0.006347 0.568235 -0.000011 18 H 0.371594 -0.029840 0.001290 0.000454 -0.000011 0.572869 19 H 0.362648 -0.032364 0.001056 -0.000160 0.000017 -0.035082 20 H -0.029840 0.371594 -0.030735 -0.000011 0.000454 -0.009699 21 H -0.032364 0.362649 -0.034429 0.000017 -0.000160 0.004098 22 H 0.004968 -0.034553 0.372723 -0.000120 -0.005466 -0.000124 23 H -0.034553 0.004968 -0.000123 -0.005466 -0.000120 -0.002219 19 20 21 22 23 1 C 0.000097 0.000009 -0.000015 -0.000063 -0.002826 2 C -0.005685 0.000344 0.001310 0.005752 -0.042526 3 C 0.001310 0.004848 -0.005685 -0.042526 0.005752 4 C -0.000015 -0.000107 0.000097 -0.002826 -0.000063 5 H 0.004898 0.000011 -0.000438 -0.000150 -0.002318 6 H -0.000438 0.000042 0.004898 -0.002318 -0.000150 7 O 0.000001 0.000001 0.000001 0.000126 0.000126 8 O 0.000000 0.000000 -0.000001 0.004518 0.000001 9 O -0.000001 0.000000 0.000000 0.000001 0.004518 10 C 0.000901 -0.003731 0.004975 -0.034674 0.006277 11 C 0.004975 0.001977 0.000901 0.006277 -0.034674 12 C -0.034429 0.001290 0.001056 -0.000123 0.372723 13 C 0.362648 -0.029840 -0.032364 0.004968 -0.034553 14 C -0.032364 0.371594 0.362649 -0.034553 0.004968 15 C 0.001056 -0.030735 -0.034429 0.372723 -0.000123 16 H -0.000160 -0.000011 0.000017 -0.000120 -0.005466 17 H 0.000017 0.000454 -0.000160 -0.005466 -0.000120 18 H -0.035082 -0.009699 0.004098 -0.000124 -0.002219 19 H 0.597739 0.004098 -0.008282 -0.000141 -0.001828 20 H 0.004098 0.572869 -0.035082 -0.002219 -0.000124 21 H -0.008282 -0.035082 0.597739 -0.001828 -0.000141 22 H -0.000141 -0.002219 -0.001828 0.579116 -0.000001 23 H -0.001828 -0.000124 -0.000141 -0.000001 0.579116 Mulliken atomic charges: 1 1 C 0.630795 2 C -0.225127 3 C -0.225128 4 C 0.630796 5 H 0.179205 6 H 0.179205 7 O -0.442975 8 O -0.435538 9 O -0.435539 10 C -0.124997 11 C -0.124997 12 C -0.128750 13 C -0.270805 14 C -0.270805 15 C -0.128749 16 H 0.148355 17 H 0.148356 18 H 0.154013 19 H 0.140685 20 H 0.154013 21 H 0.140685 22 H 0.153651 23 H 0.153651 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.630795 2 C -0.045922 3 C -0.045923 4 C 0.630796 7 O -0.442975 8 O -0.435538 9 O -0.435539 10 C 0.023359 11 C 0.023358 12 C 0.024901 13 C 0.023893 14 C 0.023893 15 C 0.024902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1859.8638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8108 Y= 0.0000 Z= -1.4353 Tot= 5.0204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8106 YY= -82.7039 ZZ= -68.7956 XY= -0.0001 XZ= 2.1819 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7072 YY= -4.6005 ZZ= 9.3078 XY= -0.0001 XZ= 2.1819 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9252 YYY= -0.0002 ZZZ= 0.6269 XYY= 23.7408 XXY= 0.0006 XXZ= -5.4759 XZZ= -7.8044 YZZ= 0.0000 YYZ= 0.5231 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8009 YYYY= -841.5959 ZZZZ= -330.8922 XXXY= -0.0011 XXXZ= 8.3998 YYYX= 0.0004 YYYZ= 0.0001 ZZZX= 1.3071 ZZZY= 0.0000 XXYY= -381.7671 XXZZ= -262.3560 YYZZ= -174.9687 XXYZ= -0.0001 YYXZ= 5.7775 ZZXY= 0.0000 N-N= 8.301635409883D+02 E-N=-3.087623933547D+03 KE= 6.072028781690D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021298 -0.000051836 0.000034749 2 6 0.000027098 -0.000028464 -0.000003397 3 6 0.000025936 0.000027995 -0.000003984 4 6 -0.000021176 0.000050740 0.000032686 5 1 -0.000006951 0.000016145 -0.000007810 6 1 -0.000006663 -0.000015809 -0.000007316 7 8 -0.000018815 -0.000000038 -0.000003760 8 8 0.000012592 -0.000031263 0.000012841 9 8 0.000012967 0.000032471 0.000012049 10 6 0.000003704 -0.000003276 -0.000001220 11 6 0.000003710 0.000003132 0.000000100 12 6 -0.000041115 -0.000011356 -0.000010500 13 6 0.000034700 0.000004961 -0.000022549 14 6 0.000034773 -0.000004975 -0.000021924 15 6 -0.000040543 0.000010813 -0.000010039 16 1 0.000008517 -0.000007359 0.000012108 17 1 0.000008538 0.000007586 0.000012706 18 1 -0.000003242 0.000005109 0.000000009 19 1 -0.000012917 0.000005899 -0.000012712 20 1 -0.000003563 -0.000005106 0.000000091 21 1 -0.000012738 -0.000005928 -0.000013068 22 1 0.000008247 0.000001615 0.000000489 23 1 0.000008241 -0.000001055 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051836 RMS 0.000018660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033908 RMS 0.000007647 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.00539 0.00728 0.00791 0.01183 Eigenvalues --- 0.01219 0.01642 0.01862 0.01955 0.02767 Eigenvalues --- 0.03050 0.03647 0.04160 0.04422 0.04573 Eigenvalues --- 0.04808 0.04916 0.04927 0.05022 0.05421 Eigenvalues --- 0.05667 0.06423 0.07459 0.07754 0.07755 Eigenvalues --- 0.08047 0.08123 0.08733 0.09378 0.10427 Eigenvalues --- 0.12211 0.16000 0.16000 0.16251 0.18602 Eigenvalues --- 0.21512 0.23359 0.24435 0.25000 0.25000 Eigenvalues --- 0.25490 0.25632 0.27020 0.27181 0.28160 Eigenvalues --- 0.29107 0.30053 0.30335 0.34044 0.34044 Eigenvalues --- 0.34143 0.34143 0.34331 0.34331 0.34506 Eigenvalues --- 0.34506 0.35255 0.35255 0.43383 0.45930 Eigenvalues --- 0.51266 1.06040 1.06041 RFO step: Lambda=-6.59103832D-08 EMin= 3.33569612D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011732 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87412 0.00003 0.00000 0.00009 0.00009 2.87421 R2 2.62697 0.00002 0.00000 0.00003 0.00003 2.62699 R3 2.26313 -0.00003 0.00000 -0.00003 -0.00003 2.26310 R4 2.90884 0.00002 0.00000 0.00007 0.00007 2.90891 R5 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 R6 2.94716 -0.00001 0.00000 -0.00004 -0.00004 2.94712 R7 2.87412 0.00003 0.00000 0.00009 0.00009 2.87421 R8 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 R9 2.94716 -0.00001 0.00000 -0.00004 -0.00004 2.94712 R10 2.62697 0.00002 0.00000 0.00003 0.00003 2.62699 R11 2.26313 -0.00003 0.00000 -0.00003 -0.00003 2.26310 R12 2.53082 0.00001 0.00000 0.00002 0.00002 2.53084 R13 2.85906 0.00001 0.00000 0.00005 0.00005 2.85911 R14 2.05262 0.00002 0.00000 0.00004 0.00004 2.05267 R15 2.85905 0.00001 0.00000 0.00005 0.00005 2.85910 R16 2.05263 0.00002 0.00000 0.00004 0.00004 2.05267 R17 2.93915 0.00003 0.00000 0.00011 0.00011 2.93926 R18 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R19 2.94199 -0.00001 0.00000 -0.00003 -0.00003 2.94196 R20 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R21 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R22 2.93915 0.00003 0.00000 0.00011 0.00011 2.93926 R23 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R24 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 A1 1.91695 0.00000 0.00000 -0.00001 -0.00001 1.91695 A2 2.24501 0.00001 0.00000 0.00002 0.00002 2.24502 A3 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 A4 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82269 A5 1.88375 0.00001 0.00000 0.00009 0.00009 1.88384 A6 1.96255 -0.00001 0.00000 -0.00007 -0.00007 1.96248 A7 1.97161 -0.00001 0.00000 -0.00013 -0.00013 1.97149 A8 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A9 1.90706 0.00001 0.00000 0.00010 0.00010 1.90716 A10 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82269 A11 1.97161 -0.00001 0.00000 -0.00012 -0.00012 1.97148 A12 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A13 1.88375 0.00001 0.00000 0.00009 0.00009 1.88384 A14 1.96255 -0.00001 0.00000 -0.00007 -0.00007 1.96249 A15 1.90707 0.00001 0.00000 0.00010 0.00010 1.90716 A16 1.91695 0.00000 0.00000 -0.00001 -0.00001 1.91694 A17 2.24500 0.00001 0.00000 0.00002 0.00002 2.24502 A18 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 A19 1.94519 0.00001 0.00000 0.00002 0.00002 1.94521 A20 1.99851 0.00000 0.00000 0.00000 0.00000 1.99850 A21 2.16576 0.00000 0.00000 -0.00001 -0.00001 2.16575 A22 2.11892 0.00000 0.00000 0.00001 0.00001 2.11893 A23 1.99851 0.00000 0.00000 0.00000 0.00000 1.99850 A24 2.16575 0.00000 0.00000 -0.00001 -0.00001 2.16575 A25 2.11892 0.00000 0.00000 0.00001 0.00001 2.11893 A26 1.88959 0.00000 0.00000 -0.00004 -0.00004 1.88956 A27 1.85652 0.00000 0.00000 0.00005 0.00005 1.85657 A28 1.91418 0.00000 0.00000 0.00006 0.00006 1.91424 A29 1.88701 0.00000 0.00000 -0.00001 -0.00001 1.88701 A30 1.96623 0.00000 0.00000 -0.00001 -0.00001 1.96622 A31 1.94619 0.00000 0.00000 -0.00005 -0.00005 1.94614 A32 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A33 1.90282 0.00000 0.00000 -0.00004 -0.00004 1.90278 A34 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A35 1.93478 0.00000 0.00000 -0.00004 -0.00004 1.93475 A36 1.93673 0.00000 0.00000 -0.00004 -0.00004 1.93670 A37 1.86670 0.00001 0.00000 0.00011 0.00011 1.86681 A38 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A39 1.93478 0.00000 0.00000 -0.00003 -0.00003 1.93475 A40 1.93673 0.00000 0.00000 -0.00004 -0.00004 1.93670 A41 1.90283 0.00000 0.00000 -0.00004 -0.00004 1.90279 A42 1.91121 0.00000 0.00000 0.00000 0.00000 1.91122 A43 1.86670 0.00001 0.00000 0.00011 0.00011 1.86681 A44 1.88959 0.00000 0.00000 -0.00003 -0.00003 1.88955 A45 1.85652 0.00000 0.00000 0.00005 0.00005 1.85657 A46 1.91418 0.00000 0.00000 0.00006 0.00006 1.91424 A47 1.88702 0.00000 0.00000 -0.00001 -0.00001 1.88701 A48 1.96623 0.00000 0.00000 -0.00001 -0.00001 1.96622 A49 1.94619 0.00000 0.00000 -0.00005 -0.00005 1.94614 D1 0.01322 0.00000 0.00000 0.00028 0.00028 0.01350 D2 -2.08897 0.00001 0.00000 0.00039 0.00039 -2.08859 D3 2.08950 0.00000 0.00000 0.00024 0.00024 2.08974 D4 -3.12414 0.00000 0.00000 0.00031 0.00031 -3.12383 D5 1.05685 0.00001 0.00000 0.00042 0.00042 1.05727 D6 -1.04786 0.00000 0.00000 0.00027 0.00027 -1.04759 D7 -0.02276 -0.00001 0.00000 -0.00046 -0.00046 -0.02322 D8 3.11496 0.00000 0.00000 -0.00049 -0.00049 3.11446 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -2.04239 0.00000 0.00000 -0.00006 -0.00006 -2.04245 D11 2.10770 -0.00001 0.00000 -0.00010 -0.00010 2.10760 D12 2.04244 0.00000 0.00000 0.00002 0.00002 2.04246 D13 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D14 -2.13307 0.00000 0.00000 -0.00006 -0.00006 -2.13313 D15 -2.10766 0.00001 0.00000 0.00007 0.00007 -2.10759 D16 2.13311 0.00000 0.00000 0.00003 0.00003 2.13314 D17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -1.07228 0.00000 0.00000 0.00009 0.00009 -1.07219 D19 -3.09675 0.00001 0.00000 0.00009 0.00009 -3.09666 D20 1.07946 0.00000 0.00000 0.00009 0.00009 1.07954 D21 0.94862 0.00000 0.00000 0.00004 0.00004 0.94866 D22 -1.07585 0.00000 0.00000 0.00004 0.00004 -1.07581 D23 3.10036 0.00000 0.00000 0.00003 0.00003 3.10039 D24 3.11967 0.00000 0.00000 -0.00005 -0.00005 3.11962 D25 1.09520 0.00000 0.00000 -0.00005 -0.00005 1.09514 D26 -1.01179 0.00000 0.00000 -0.00005 -0.00005 -1.01184 D27 -0.01325 0.00000 0.00000 -0.00025 -0.00025 -0.01350 D28 3.12412 0.00000 0.00000 -0.00034 -0.00034 3.12378 D29 2.08893 -0.00001 0.00000 -0.00035 -0.00035 2.08858 D30 -1.05688 -0.00001 0.00000 -0.00044 -0.00044 -1.05732 D31 -2.08954 0.00000 0.00000 -0.00021 -0.00021 -2.08974 D32 1.04784 0.00000 0.00000 -0.00030 -0.00030 1.04754 D33 -0.94865 0.00000 0.00000 -0.00002 -0.00002 -0.94867 D34 1.07582 0.00000 0.00000 -0.00002 -0.00002 1.07580 D35 -3.10038 0.00000 0.00000 -0.00002 -0.00002 -3.10040 D36 1.07225 0.00000 0.00000 -0.00007 -0.00007 1.07218 D37 3.09673 -0.00001 0.00000 -0.00007 -0.00007 3.09666 D38 -1.07948 0.00000 0.00000 -0.00007 -0.00007 -1.07955 D39 -3.11969 0.00000 0.00000 0.00007 0.00007 -3.11962 D40 -1.09522 0.00000 0.00000 0.00007 0.00007 -1.09515 D41 1.01176 0.00000 0.00000 0.00007 0.00007 1.01183 D42 0.02277 0.00001 0.00000 0.00045 0.00045 0.02322 D43 -3.11496 0.00000 0.00000 0.00053 0.00053 -3.11443 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 3.13927 0.00000 0.00000 -0.00001 -0.00001 3.13926 D46 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.99807 0.00000 0.00000 0.00003 0.00003 0.99810 D49 -1.00649 0.00000 0.00000 0.00000 0.00000 -1.00649 D50 3.11801 0.00000 0.00000 0.00007 0.00007 3.11808 D51 -2.14577 0.00000 0.00000 0.00002 0.00002 -2.14575 D52 2.13286 0.00000 0.00000 -0.00002 -0.00002 2.13284 D53 -0.02583 0.00000 0.00000 0.00006 0.00006 -0.02577 D54 -0.99808 0.00000 0.00000 -0.00003 -0.00003 -0.99810 D55 1.00648 0.00000 0.00000 0.00001 0.00001 1.00649 D56 -3.11802 0.00000 0.00000 -0.00007 -0.00007 -3.11808 D57 2.14577 0.00000 0.00000 -0.00002 -0.00002 2.14575 D58 -2.13285 0.00000 0.00000 0.00002 0.00002 -2.13284 D59 0.02583 0.00000 0.00000 -0.00006 -0.00006 0.02577 D60 1.07253 0.00000 0.00000 -0.00002 -0.00002 1.07251 D61 -3.09134 -0.00001 0.00000 -0.00009 -0.00009 -3.09143 D62 -1.05450 0.00000 0.00000 0.00002 0.00002 -1.05448 D63 -0.95368 0.00000 0.00000 0.00000 0.00000 -0.95368 D64 1.16564 0.00000 0.00000 -0.00007 -0.00007 1.16557 D65 -3.08070 0.00000 0.00000 0.00004 0.00004 -3.08066 D66 -3.12440 0.00000 0.00000 0.00005 0.00005 -3.12435 D67 -1.00508 0.00000 0.00000 -0.00002 -0.00002 -1.00510 D68 1.03175 0.00001 0.00000 0.00009 0.00009 1.03185 D69 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D70 2.09995 0.00000 0.00000 -0.00009 -0.00009 2.09987 D71 -2.11161 0.00000 0.00000 0.00001 0.00001 -2.11160 D72 -2.09991 0.00000 0.00000 0.00006 0.00006 -2.09985 D73 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D74 2.07165 0.00000 0.00000 0.00008 0.00008 2.07173 D75 2.11165 0.00000 0.00000 -0.00003 -0.00003 2.11162 D76 -2.07160 0.00000 0.00000 -0.00010 -0.00010 -2.07170 D77 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D78 -1.07255 0.00000 0.00000 0.00003 0.00003 -1.07251 D79 0.95365 0.00000 0.00000 0.00002 0.00002 0.95367 D80 3.12438 0.00000 0.00000 -0.00004 -0.00004 3.12434 D81 3.09131 0.00001 0.00000 0.00010 0.00010 3.09142 D82 -1.16567 0.00000 0.00000 0.00008 0.00008 -1.16559 D83 1.00506 0.00000 0.00000 0.00003 0.00003 1.00509 D84 1.05447 0.00000 0.00000 -0.00001 -0.00001 1.05447 D85 3.08068 0.00000 0.00000 -0.00003 -0.00003 3.08065 D86 -1.03178 -0.00001 0.00000 -0.00008 -0.00008 -1.03186 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.295544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5596 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5209 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,15) 1.5596 -DE/DX = 0.0 ! ! R10 R(4,7) 1.3901 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1976 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3393 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5129 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0862 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5129 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0862 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5553 -DE/DX = 0.0 ! ! R18 R(12,23) 1.0927 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5568 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0942 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0968 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5553 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0942 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0967 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.8333 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.6293 -DE/DX = 0.0 ! ! A3 A(7,1,9) 121.5369 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.4331 -DE/DX = 0.0 ! ! A5 A(1,2,5) 107.9309 -DE/DX = 0.0 ! ! A6 A(1,2,12) 112.446 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.9651 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.7705 -DE/DX = 0.0 ! ! A9 A(5,2,12) 109.2663 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.433 -DE/DX = 0.0 ! ! A11 A(2,3,6) 112.9647 -DE/DX = 0.0 ! ! A12 A(2,3,15) 109.7707 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.9308 -DE/DX = 0.0 ! ! A14 A(4,3,15) 112.4459 -DE/DX = 0.0 ! ! A15 A(6,3,15) 109.2668 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.8333 -DE/DX = 0.0 ! ! A17 A(3,4,8) 128.6293 -DE/DX = 0.0 ! ! A18 A(7,4,8) 121.537 -DE/DX = 0.0 ! ! A19 A(1,7,4) 111.451 -DE/DX = 0.0 ! ! A20 A(11,10,15) 114.5059 -DE/DX = 0.0 ! ! A21 A(11,10,17) 124.0886 -DE/DX = 0.0 ! ! A22 A(15,10,17) 121.4053 -DE/DX = 0.0 ! ! A23 A(10,11,12) 114.506 -DE/DX = 0.0 ! ! A24 A(10,11,16) 124.0885 -DE/DX = 0.0 ! ! A25 A(12,11,16) 121.4053 -DE/DX = 0.0 ! ! A26 A(2,12,11) 108.2657 -DE/DX = 0.0 ! ! A27 A(2,12,13) 106.371 -DE/DX = 0.0 ! ! A28 A(2,12,23) 109.6743 -DE/DX = 0.0 ! ! A29 A(11,12,13) 108.1179 -DE/DX = 0.0 ! ! A30 A(11,12,23) 112.6568 -DE/DX = 0.0 ! ! A31 A(13,12,23) 111.5086 -DE/DX = 0.0 ! ! A32 A(12,13,14) 109.4836 -DE/DX = 0.0 ! ! A33 A(12,13,18) 109.0238 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.5048 -DE/DX = 0.0 ! ! A35 A(14,13,18) 110.8549 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9667 -DE/DX = 0.0 ! ! A37 A(18,13,19) 106.9538 -DE/DX = 0.0 ! ! A38 A(13,14,15) 109.4836 -DE/DX = 0.0 ! ! A39 A(13,14,20) 110.8549 -DE/DX = 0.0 ! ! A40 A(13,14,21) 110.9667 -DE/DX = 0.0 ! ! A41 A(15,14,20) 109.0241 -DE/DX = 0.0 ! ! A42 A(15,14,21) 109.5045 -DE/DX = 0.0 ! ! A43 A(20,14,21) 106.9537 -DE/DX = 0.0 ! ! A44 A(3,15,10) 108.2654 -DE/DX = 0.0 ! ! A45 A(3,15,14) 106.371 -DE/DX = 0.0 ! ! A46 A(3,15,22) 109.6743 -DE/DX = 0.0 ! ! A47 A(10,15,14) 108.1182 -DE/DX = 0.0 ! ! A48 A(10,15,22) 112.6568 -DE/DX = 0.0 ! ! A49 A(14,15,22) 111.5086 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.7574 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -119.6893 -DE/DX = 0.0 ! ! D3 D(7,1,2,12) 119.7195 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.0002 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 60.5532 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -60.0381 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) -1.3038 -DE/DX = 0.0 ! ! D8 D(9,1,7,4) 178.4739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) -117.0204 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 120.7623 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) 117.0231 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0016 -DE/DX = 0.0 ! ! D14 D(5,2,3,15) -122.2157 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -120.7601 -DE/DX = 0.0 ! ! D16 D(12,2,3,6) 122.2183 -DE/DX = 0.0 ! ! D17 D(12,2,3,15) 0.001 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -61.4371 -DE/DX = 0.0 ! ! D19 D(1,2,12,13) -177.4306 -DE/DX = 0.0 ! ! D20 D(1,2,12,23) 61.8483 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) 54.3522 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) -61.6414 -DE/DX = 0.0 ! ! D23 D(3,2,12,23) 177.6375 -DE/DX = 0.0 ! ! D24 D(5,2,12,11) 178.7436 -DE/DX = 0.0 ! ! D25 D(5,2,12,13) 62.7501 -DE/DX = 0.0 ! ! D26 D(5,2,12,23) -57.971 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) -0.7593 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 178.999 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) 119.6867 -DE/DX = 0.0 ! ! D30 D(6,3,4,8) -60.5549 -DE/DX = 0.0 ! ! D31 D(15,3,4,7) -119.7216 -DE/DX = 0.0 ! ! D32 D(15,3,4,8) 60.0368 -DE/DX = 0.0 ! ! D33 D(2,3,15,10) -54.3536 -DE/DX = 0.0 ! ! D34 D(2,3,15,14) 61.6401 -DE/DX = 0.0 ! ! D35 D(2,3,15,22) -177.6387 -DE/DX = 0.0 ! ! D36 D(4,3,15,10) 61.4355 -DE/DX = 0.0 ! ! D37 D(4,3,15,14) 177.4293 -DE/DX = 0.0 ! ! D38 D(4,3,15,22) -61.8496 -DE/DX = 0.0 ! ! D39 D(6,3,15,10) -178.7451 -DE/DX = 0.0 ! ! D40 D(6,3,15,14) -62.7513 -DE/DX = 0.0 ! ! D41 D(6,3,15,22) 57.9698 -DE/DX = 0.0 ! ! D42 D(3,4,7,1) 1.3046 -DE/DX = 0.0 ! ! D43 D(8,4,7,1) -178.4739 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0004 -DE/DX = 0.0 ! ! D45 D(15,10,11,16) 179.8671 -DE/DX = 0.0 ! ! D46 D(17,10,11,12) -179.8668 -DE/DX = 0.0 ! ! D47 D(17,10,11,16) -0.0002 -DE/DX = 0.0 ! ! D48 D(11,10,15,3) 57.1853 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -57.6674 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 178.6488 -DE/DX = 0.0 ! ! D51 D(17,10,15,3) -122.9435 -DE/DX = 0.0 ! ! D52 D(17,10,15,14) 122.2038 -DE/DX = 0.0 ! ! D53 D(17,10,15,22) -1.4801 -DE/DX = 0.0 ! ! D54 D(10,11,12,2) -57.1856 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 57.6672 -DE/DX = 0.0 ! ! D56 D(10,11,12,23) -178.6492 -DE/DX = 0.0 ! ! D57 D(16,11,12,2) 122.9438 -DE/DX = 0.0 ! ! D58 D(16,11,12,13) -122.2034 -DE/DX = 0.0 ! ! D59 D(16,11,12,23) 1.4801 -DE/DX = 0.0 ! ! D60 D(2,12,13,14) 61.4513 -DE/DX = 0.0 ! ! D61 D(2,12,13,18) -177.1206 -DE/DX = 0.0 ! ! D62 D(2,12,13,19) -60.4183 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -54.6417 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 66.7864 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -176.5113 -DE/DX = 0.0 ! ! D66 D(23,12,13,14) -179.0152 -DE/DX = 0.0 ! ! D67 D(23,12,13,18) -57.5871 -DE/DX = 0.0 ! ! D68 D(23,12,13,19) 59.1152 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.001 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) 120.3184 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) -120.9863 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -120.3159 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 0.0014 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) 118.6967 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 120.9887 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -118.694 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) 0.0014 -DE/DX = 0.0 ! ! D78 D(13,14,15,3) -61.4525 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 54.6403 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) 179.014 -DE/DX = 0.0 ! ! D81 D(20,14,15,3) 177.1192 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) -66.788 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) 57.5857 -DE/DX = 0.0 ! ! D84 D(21,14,15,3) 60.4169 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) 176.5097 -DE/DX = 0.0 ! ! D86 D(21,14,15,22) -59.1166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479880 -1.148728 -0.180526 2 6 0 -0.127357 -0.769653 -0.763774 3 6 0 -0.127348 0.769637 -0.763791 4 6 0 -1.479857 1.148738 -0.180524 5 1 0 -0.062334 -1.197241 -1.770688 6 1 0 -0.062347 1.197195 -1.770720 7 8 0 -2.205415 0.000012 0.113510 8 8 0 -1.924136 2.240987 0.028861 9 8 0 -1.924182 -2.240969 0.028857 10 6 0 0.967371 0.669652 1.470468 11 6 0 0.967352 -0.669600 1.470494 12 6 0 1.061316 -1.297181 0.097061 13 6 0 2.359863 -0.778448 -0.583926 14 6 0 2.359872 0.778387 -0.583972 15 6 0 1.061343 1.297175 0.097008 16 1 0 0.908026 -1.278369 2.368112 17 1 0 0.908060 1.278459 2.368060 18 1 0 3.226911 -1.167976 -0.041911 19 1 0 2.419075 -1.170924 -1.606334 20 1 0 3.226938 1.167937 -0.042001 21 1 0 2.419064 1.170802 -1.606404 22 1 0 1.035237 2.389022 0.130424 23 1 0 1.035187 -2.389027 0.130521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520919 0.000000 3 C 2.418608 1.539290 0.000000 4 C 2.297466 2.418607 1.520920 0.000000 5 H 2.130823 1.095872 2.210583 3.168850 0.000000 6 H 3.168828 2.210579 1.095873 2.130823 2.394436 7 O 1.390130 2.383346 2.383347 1.390130 3.094578 8 O 3.425109 3.594529 2.453898 1.197595 4.304195 9 O 1.197596 2.453898 3.594531 3.425110 2.791811 10 C 3.467178 2.874346 2.490044 2.990689 3.879520 11 C 2.990715 2.490051 2.874335 3.467138 3.441500 12 C 2.560619 1.559572 2.534901 3.537956 2.181986 13 C 3.878591 2.493729 2.935155 4.315116 2.729621 14 C 4.315117 2.935143 2.493727 3.878589 3.343424 15 C 3.537977 2.534903 1.559570 2.560616 3.312559 16 H 3.494919 3.337592 3.882672 4.253044 4.251805 17 H 4.253091 3.882684 3.337583 3.494890 4.919349 18 H 4.708871 3.454108 3.940369 5.247861 3.716000 19 H 4.151538 2.712055 3.310578 4.755569 2.486985 20 H 5.247882 3.940369 3.454107 4.708872 4.404740 21 H 4.755535 3.310536 2.712037 4.151531 3.433941 22 H 4.351802 3.482591 2.184864 2.821470 4.204780 23 H 2.821463 2.184867 3.482591 4.351779 2.497899 6 7 8 9 10 6 H 0.000000 7 O 3.094561 0.000000 8 O 2.791819 2.260144 0.000000 9 O 4.304170 2.260145 4.481956 0.000000 10 C 3.441500 3.515156 3.592790 4.348682 0.000000 11 C 3.879520 3.515144 4.348623 3.592838 1.339252 12 C 3.312572 3.514899 4.629925 3.131866 2.400730 13 C 3.343463 4.683394 5.276850 4.568097 2.873423 14 C 2.729637 4.683396 4.568095 5.276854 2.484272 15 C 2.181991 3.514913 3.131854 4.629953 1.512947 16 H 4.919347 4.051050 5.087151 3.797383 2.145710 17 H 4.251799 4.051068 3.797321 5.087223 1.086202 18 H 4.404774 5.558643 6.177323 5.262137 3.281720 19 H 3.434016 5.070982 5.760076 4.762639 3.868058 20 H 3.716009 5.558659 5.262131 6.177354 2.764325 21 H 2.486986 5.070962 4.762644 5.760039 3.438852 22 H 2.497897 4.026100 2.964813 5.495934 2.180953 23 H 4.204793 4.026077 5.495904 2.964814 3.339996 11 12 13 14 15 11 C 0.000000 12 C 1.512946 0.000000 13 C 2.484266 1.555330 0.000000 14 C 2.873432 2.541267 1.556835 0.000000 15 C 2.400729 2.594356 2.541267 1.555330 0.000000 16 H 1.086203 2.276296 3.327504 3.879807 3.437273 17 H 2.145711 3.437273 3.879796 3.327510 2.276296 18 H 2.764300 2.173893 1.094205 2.198617 3.284197 19 H 3.438851 2.181973 1.096750 2.201941 3.291857 20 H 3.281754 3.284214 2.198617 1.094205 2.173897 21 H 3.868055 3.291840 2.201940 1.096750 2.181969 22 H 3.339995 3.686446 3.506821 2.204351 1.092670 23 H 2.180954 1.092671 2.204352 3.506822 3.686447 16 17 18 19 20 16 H 0.000000 17 H 2.556828 0.000000 18 H 3.346285 4.143679 0.000000 19 H 4.253356 4.906980 1.760689 0.000000 20 H 4.143719 3.346312 2.335913 2.927465 0.000000 21 H 4.906980 4.253362 2.927480 2.341726 1.760689 22 H 4.298045 2.501307 4.181551 4.195778 2.514823 23 H 2.501309 4.298046 2.514827 2.532901 4.181570 21 22 23 21 H 0.000000 22 H 2.532905 0.000000 23 H 4.195761 4.778049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.479880 -1.148728 -0.180526 2 6 0 -0.127357 -0.769653 -0.763774 3 6 0 -0.127348 0.769637 -0.763791 4 6 0 -1.479857 1.148738 -0.180524 5 1 0 -0.062334 -1.197241 -1.770688 6 1 0 -0.062347 1.197195 -1.770720 7 8 0 -2.205415 0.000012 0.113510 8 8 0 -1.924136 2.240987 0.028861 9 8 0 -1.924182 -2.240969 0.028857 10 6 0 0.967371 0.669652 1.470468 11 6 0 0.967352 -0.669600 1.470494 12 6 0 1.061316 -1.297181 0.097061 13 6 0 2.359863 -0.778448 -0.583926 14 6 0 2.359872 0.778387 -0.583972 15 6 0 1.061343 1.297175 0.097008 16 1 0 0.908026 -1.278369 2.368112 17 1 0 0.908060 1.278459 2.368060 18 1 0 3.226911 -1.167976 -0.041911 19 1 0 2.419075 -1.170924 -1.606334 20 1 0 3.226938 1.167937 -0.042001 21 1 0 2.419064 1.170802 -1.606404 22 1 0 1.035237 2.389022 0.130424 23 1 0 1.035187 -2.389027 0.130521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841178 0.8931089 0.6622201 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\05-Dec- 2012\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0 ,1\C,-1.47988,-1.148728,-0.180526\C,-0.127357,-0.769653,-0.763774\C,-0 .127348,0.769637,-0.763791\C,-1.479857,1.148738,-0.180524\H,-0.062334, -1.197241,-1.770688\H,-0.062347,1.197195,-1.77072\O,-2.205415,0.000012 ,0.11351\O,-1.924136,2.240987,0.028861\O,-1.924182,-2.240969,0.028857\ C,0.967371,0.669652,1.470468\C,0.967352,-0.6696,1.470494\C,1.061316,-1 .297181,0.097061\C,2.359863,-0.778448,-0.583926\C,2.359872,0.778387,-0 .583972\C,1.061343,1.297175,0.097008\H,0.908026,-1.278369,2.368112\H,0 .90806,1.278459,2.36806\H,3.226911,-1.167976,-0.041911\H,2.419075,-1.1 70924,-1.606334\H,3.226938,1.167937,-0.042001\H,2.419064,1.170802,-1.6 06404\H,1.035237,2.389022,0.130424\H,1.035187,-2.389027,0.130521\\Vers ion=EM64L-G09RevC.01\State=1-A\HF=-612.7582902\RMSD=9.824e-09\RMSF=1.8 66e-05\Dipole=1.8927307,-0.0000124,-0.5646855\Quadrupole=-3.4997127,-3 .4203819,6.9200946,-0.0000391,1.6222245,-0.0000281\PG=C01 [X(C10H10O3) ]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 4 minutes 41.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 5 18:19:51 2012.