Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264464/Gau-12066.inp" -scrdir="/scratch/webmo-13362/264464/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12067. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C11H12O3 endo C-A product 2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 C 4 B10 5 A9 6 D8 0 C 11 B11 4 A10 5 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 C 11 B14 4 A13 5 D12 0 O 15 B15 11 A14 4 D13 0 O 13 B16 12 A15 11 D14 0 H 12 B17 11 A16 4 D15 0 H 11 B18 4 A17 5 D16 0 H 4 B19 5 A18 6 D17 0 H 3 B20 2 A19 1 D18 0 C 2 B21 3 A20 4 D19 0 H 22 B22 2 A21 3 D20 0 H 22 B23 2 A22 3 D21 0 H 22 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.5114 B2 1.34019 B3 1.50944 B4 1.54172 B5 1.54219 B6 1.11654 B7 1.11605 B8 1.11649 B9 1.11605 B10 1.54028 B11 1.53636 B12 1.51398 B13 1.36257 B14 1.51395 B15 1.2119 B16 1.21191 B17 1.11677 B18 1.1168 B19 1.11683 B20 1.10224 B21 1.50072 B22 1.11335 B23 1.11335 B24 1.11354 B25 1.11649 A1 114.27209 A2 115.01247 A3 106.71337 A4 106.81706 A5 109.36613 A6 109.79253 A7 110.2433 A8 110.67625 A9 108.01735 A10 110.14744 A11 103.97646 A12 108.89486 A13 113.2921 A14 126.09973 A15 126.10011 A16 111.36678 A17 110.62284 A18 111.65088 A19 123.56331 A20 125.1339 A21 110.03819 A22 109.95163 A23 111.93661 A24 111.80008 D1 0.22636 D2 -58.05295 D3 57.78475 D4 65.97913 D5 -177.27942 D6 120.95059 D7 -121.2572 D8 -59.87607 D9 59.77583 D10 121.92088 D11 7.40366 D12 175.72545 D13 51.74843 D14 -171.73337 D15 -122.91537 D16 -63.79323 D17 176.96847 D18 179.92099 D19 -179.69997 D20 120.66679 D21 -119.72051 D22 0.51795 D23 179.93149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 estimate D2E/DX2 ! ! R2 R(1,6) 1.5422 estimate D2E/DX2 ! ! R3 R(1,12) 1.5404 estimate D2E/DX2 ! ! R4 R(1,26) 1.1165 estimate D2E/DX2 ! ! R5 R(2,3) 1.3402 estimate D2E/DX2 ! ! R6 R(2,22) 1.5007 estimate D2E/DX2 ! ! R7 R(3,4) 1.5094 estimate D2E/DX2 ! ! R8 R(3,21) 1.1022 estimate D2E/DX2 ! ! R9 R(4,5) 1.5417 estimate D2E/DX2 ! ! R10 R(4,11) 1.5403 estimate D2E/DX2 ! ! R11 R(4,20) 1.1168 estimate D2E/DX2 ! ! R12 R(5,6) 1.5451 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.116 estimate D2E/DX2 ! ! R15 R(6,7) 1.1165 estimate D2E/DX2 ! ! R16 R(6,8) 1.1161 estimate D2E/DX2 ! ! R17 R(11,12) 1.5364 estimate D2E/DX2 ! ! R18 R(11,15) 1.514 estimate D2E/DX2 ! ! R19 R(11,19) 1.1168 estimate D2E/DX2 ! ! R20 R(12,13) 1.514 estimate D2E/DX2 ! ! R21 R(12,18) 1.1168 estimate D2E/DX2 ! ! R22 R(13,14) 1.3626 estimate D2E/DX2 ! ! R23 R(13,17) 1.2119 estimate D2E/DX2 ! ! R24 R(14,15) 1.3625 estimate D2E/DX2 ! ! R25 R(15,16) 1.2119 estimate D2E/DX2 ! ! R26 R(22,23) 1.1134 estimate D2E/DX2 ! ! R27 R(22,24) 1.1133 estimate D2E/DX2 ! ! R28 R(22,25) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.8171 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.0627 estimate D2E/DX2 ! ! A3 A(2,1,26) 111.8001 estimate D2E/DX2 ! ! A4 A(6,1,12) 107.9401 estimate D2E/DX2 ! ! A5 A(6,1,26) 111.4362 estimate D2E/DX2 ! ! A6 A(12,1,26) 111.5295 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.2721 estimate D2E/DX2 ! ! A8 A(1,2,22) 120.594 estimate D2E/DX2 ! ! A9 A(3,2,22) 125.1339 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.0125 estimate D2E/DX2 ! ! A11 A(2,3,21) 123.5633 estimate D2E/DX2 ! ! A12 A(4,3,21) 121.4235 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.7134 estimate D2E/DX2 ! ! A14 A(3,4,11) 106.933 estimate D2E/DX2 ! ! A15 A(3,4,20) 111.5846 estimate D2E/DX2 ! ! A16 A(5,4,11) 108.0173 estimate D2E/DX2 ! ! A17 A(5,4,20) 111.6509 estimate D2E/DX2 ! ! A18 A(11,4,20) 111.6714 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9309 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.4537 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.7937 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.2433 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.6763 estimate D2E/DX2 ! ! A24 A(9,5,10) 106.6855 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.0624 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.3661 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.7925 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.2475 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6221 estimate D2E/DX2 ! ! A30 A(7,6,8) 106.6869 estimate D2E/DX2 ! ! A31 A(4,11,12) 110.1474 estimate D2E/DX2 ! ! A32 A(4,11,15) 113.2921 estimate D2E/DX2 ! ! A33 A(4,11,19) 110.6228 estimate D2E/DX2 ! ! A34 A(12,11,15) 103.9531 estimate D2E/DX2 ! ! A35 A(12,11,19) 111.3784 estimate D2E/DX2 ! ! A36 A(15,11,19) 107.2648 estimate D2E/DX2 ! ! A37 A(1,12,11) 110.237 estimate D2E/DX2 ! ! A38 A(1,12,13) 113.2787 estimate D2E/DX2 ! ! A39 A(1,12,18) 110.5679 estimate D2E/DX2 ! ! A40 A(11,12,13) 103.9765 estimate D2E/DX2 ! ! A41 A(11,12,18) 111.3668 estimate D2E/DX2 ! ! A42 A(13,12,18) 107.2332 estimate D2E/DX2 ! ! A43 A(12,13,14) 108.8949 estimate D2E/DX2 ! ! A44 A(12,13,17) 126.1001 estimate D2E/DX2 ! ! A45 A(14,13,17) 124.999 estimate D2E/DX2 ! ! A46 A(13,14,15) 112.5935 estimate D2E/DX2 ! ! A47 A(11,15,14) 108.8915 estimate D2E/DX2 ! ! A48 A(11,15,16) 126.0997 estimate D2E/DX2 ! ! A49 A(14,15,16) 125.0027 estimate D2E/DX2 ! ! A50 A(2,22,23) 110.0382 estimate D2E/DX2 ! ! A51 A(2,22,24) 109.9516 estimate D2E/DX2 ! ! A52 A(2,22,25) 111.9366 estimate D2E/DX2 ! ! A53 A(23,22,24) 108.629 estimate D2E/DX2 ! ! A54 A(23,22,25) 108.0397 estimate D2E/DX2 ! ! A55 A(24,22,25) 108.1572 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.7848 estimate D2E/DX2 ! ! D2 D(6,1,2,22) -122.2852 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -57.6427 estimate D2E/DX2 ! ! D4 D(12,1,2,22) 122.2873 estimate D2E/DX2 ! ! D5 D(26,1,2,3) 179.9315 estimate D2E/DX2 ! ! D6 D(26,1,2,22) -0.1385 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -55.2791 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 65.9791 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -177.2794 estimate D2E/DX2 ! ! D10 D(12,1,6,5) 59.5585 estimate D2E/DX2 ! ! D11 D(12,1,6,7) -179.1832 estimate D2E/DX2 ! ! D12 D(12,1,6,8) -62.4418 estimate D2E/DX2 ! ! D13 D(26,1,6,5) -177.6543 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -56.396 estimate D2E/DX2 ! ! D15 D(26,1,6,8) 60.3454 estimate D2E/DX2 ! ! D16 D(2,1,12,11) 54.7708 estimate D2E/DX2 ! ! D17 D(2,1,12,13) -61.2587 estimate D2E/DX2 ! ! D18 D(2,1,12,18) 178.3493 estimate D2E/DX2 ! ! D19 D(6,1,12,11) -59.9046 estimate D2E/DX2 ! ! D20 D(6,1,12,13) -175.9341 estimate D2E/DX2 ! ! D21 D(6,1,12,18) 63.674 estimate D2E/DX2 ! ! D22 D(26,1,12,11) 177.3653 estimate D2E/DX2 ! ! D23 D(26,1,12,13) 61.3358 estimate D2E/DX2 ! ! D24 D(26,1,12,18) -59.0562 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.2264 estimate D2E/DX2 ! ! D26 D(1,2,3,21) 179.921 estimate D2E/DX2 ! ! D27 D(22,2,3,4) -179.7 estimate D2E/DX2 ! ! D28 D(22,2,3,21) -0.0053 estimate D2E/DX2 ! ! D29 D(1,2,22,23) -59.2552 estimate D2E/DX2 ! ! D30 D(1,2,22,24) 60.3575 estimate D2E/DX2 ! ! D31 D(1,2,22,25) -179.404 estimate D2E/DX2 ! ! D32 D(3,2,22,23) 120.6668 estimate D2E/DX2 ! ! D33 D(3,2,22,24) -119.7205 estimate D2E/DX2 ! ! D34 D(3,2,22,25) 0.5179 estimate D2E/DX2 ! ! D35 D(2,3,4,5) -58.0529 estimate D2E/DX2 ! ! D36 D(2,3,4,11) 57.3512 estimate D2E/DX2 ! ! D37 D(2,3,4,20) 179.7342 estimate D2E/DX2 ! ! D38 D(21,3,4,5) 122.2452 estimate D2E/DX2 ! ! D39 D(21,3,4,11) -122.3506 estimate D2E/DX2 ! ! D40 D(21,3,4,20) 0.0324 estimate D2E/DX2 ! ! D41 D(3,4,5,6) 54.7973 estimate D2E/DX2 ! ! D42 D(3,4,5,9) -66.4284 estimate D2E/DX2 ! ! D43 D(3,4,5,10) 176.7803 estimate D2E/DX2 ! ! D44 D(11,4,5,6) -59.8761 estimate D2E/DX2 ! ! D45 D(11,4,5,9) 178.8982 estimate D2E/DX2 ! ! D46 D(11,4,5,10) 62.1069 estimate D2E/DX2 ! ! D47 D(20,4,5,6) 176.9685 estimate D2E/DX2 ! ! D48 D(20,4,5,9) 55.7427 estimate D2E/DX2 ! ! D49 D(20,4,5,10) -61.0485 estimate D2E/DX2 ! ! D50 D(3,4,11,12) -54.7525 estimate D2E/DX2 ! ! D51 D(3,4,11,15) 61.1971 estimate D2E/DX2 ! ! D52 D(3,4,11,19) -178.3216 estimate D2E/DX2 ! ! D53 D(5,4,11,12) 59.7758 estimate D2E/DX2 ! ! D54 D(5,4,11,15) 175.7255 estimate D2E/DX2 ! ! D55 D(5,4,11,19) -63.7932 estimate D2E/DX2 ! ! D56 D(20,4,11,12) -177.0812 estimate D2E/DX2 ! ! D57 D(20,4,11,15) -61.1316 estimate D2E/DX2 ! ! D58 D(20,4,11,19) 59.3498 estimate D2E/DX2 ! ! D59 D(4,5,6,1) 0.1994 estimate D2E/DX2 ! ! D60 D(4,5,6,7) -120.5304 estimate D2E/DX2 ! ! D61 D(4,5,6,8) 121.7064 estimate D2E/DX2 ! ! D62 D(9,5,6,1) 120.9506 estimate D2E/DX2 ! ! D63 D(9,5,6,7) 0.2208 estimate D2E/DX2 ! ! D64 D(9,5,6,8) -117.5425 estimate D2E/DX2 ! ! D65 D(10,5,6,1) -121.2572 estimate D2E/DX2 ! ! D66 D(10,5,6,7) 118.013 estimate D2E/DX2 ! ! D67 D(10,5,6,8) 0.2498 estimate D2E/DX2 ! ! D68 D(4,11,12,1) 0.1979 estimate D2E/DX2 ! ! D69 D(4,11,12,13) 121.9209 estimate D2E/DX2 ! ! D70 D(4,11,12,18) -122.9154 estimate D2E/DX2 ! ! D71 D(15,11,12,1) -121.4807 estimate D2E/DX2 ! ! D72 D(15,11,12,13) 0.2423 estimate D2E/DX2 ! ! D73 D(15,11,12,18) 115.406 estimate D2E/DX2 ! ! D74 D(19,11,12,1) 123.3262 estimate D2E/DX2 ! ! D75 D(19,11,12,13) -114.9508 estimate D2E/DX2 ! ! D76 D(19,11,12,18) 0.2129 estimate D2E/DX2 ! ! D77 D(4,11,15,14) -127.3838 estimate D2E/DX2 ! ! D78 D(4,11,15,16) 51.7484 estimate D2E/DX2 ! ! D79 D(12,11,15,14) -7.8219 estimate D2E/DX2 ! ! D80 D(12,11,15,16) 171.3103 estimate D2E/DX2 ! ! D81 D(19,11,15,14) 110.2481 estimate D2E/DX2 ! ! D82 D(19,11,15,16) -70.6197 estimate D2E/DX2 ! ! D83 D(1,12,13,14) 127.0818 estimate D2E/DX2 ! ! D84 D(1,12,13,17) -52.0553 estimate D2E/DX2 ! ! D85 D(11,12,13,14) 7.4037 estimate D2E/DX2 ! ! D86 D(11,12,13,17) -171.7334 estimate D2E/DX2 ! ! D87 D(18,12,13,14) -110.6503 estimate D2E/DX2 ! ! D88 D(18,12,13,17) 70.2127 estimate D2E/DX2 ! ! D89 D(12,13,14,15) -13.3118 estimate D2E/DX2 ! ! D90 D(17,13,14,15) 165.837 estimate D2E/DX2 ! ! D91 D(13,14,15,11) 13.4812 estimate D2E/DX2 ! ! D92 D(13,14,15,16) -165.6628 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511400 3 6 0 1.221726 0.000000 2.062315 4 6 0 2.365818 0.005404 1.077710 5 6 0 2.194255 -1.244635 0.191784 6 6 0 0.786984 -1.248972 -0.446182 7 1 0 0.228039 -2.166699 -0.142847 8 1 0 0.860221 -1.271704 -1.559595 9 1 0 2.340556 -2.162128 0.810941 10 1 0 2.984270 -1.260599 -0.596372 11 6 0 2.185292 1.249011 0.187021 12 6 0 0.788136 1.243951 -0.451984 13 6 0 0.169231 2.545498 0.011759 14 8 0 1.117857 3.279499 0.658252 15 6 0 2.228591 2.550192 0.959746 16 8 0 3.094926 2.891526 1.735414 17 8 0 -0.983925 2.883646 -0.145113 18 1 0 0.850189 1.285615 -1.566251 19 1 0 2.987470 1.297216 -0.588493 20 1 0 3.354640 0.009958 1.596868 21 1 0 1.399686 0.001267 3.150089 22 6 0 -1.291812 0.001578 2.275193 23 1 0 -1.891234 0.901259 2.009077 24 1 0 -1.883375 -0.907267 2.022999 25 1 0 -1.124211 0.012117 3.375998 26 1 0 -1.036643 -0.001240 -0.414630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511400 0.000000 3 C 2.397031 1.340195 0.000000 4 C 2.599728 2.405247 1.509445 0.000000 5 C 2.529951 2.846974 2.448227 1.541719 0.000000 6 C 1.542191 2.451816 2.835752 2.527533 1.545132 7 H 2.183344 2.735529 3.247266 3.282970 2.197313 8 H 2.188503 3.433398 3.855664 3.294420 2.201751 9 H 3.287952 3.262460 2.737246 2.184033 1.116492 10 H 3.294030 3.864930 3.429910 2.188103 1.116050 11 C 2.523986 2.844206 2.450554 1.540284 2.493667 12 C 1.540410 2.454272 2.838505 2.522507 2.929960 13 C 2.551144 2.959244 3.433960 3.523255 4.300958 14 O 3.526757 3.568274 3.568935 3.528889 4.673759 15 C 3.520116 3.431388 2.955151 2.551214 3.871907 16 O 4.577243 4.241423 3.460732 3.048585 4.505755 17 O 3.050341 3.468077 4.248888 4.582614 5.220827 18 H 2.197446 3.442029 3.867471 3.305541 3.361453 19 H 3.309693 3.875216 3.439099 2.198058 2.774712 20 H 3.715332 3.355743 2.183131 1.116832 2.212410 21 H 3.447055 2.155092 1.102236 2.286523 3.306839 22 C 2.616349 1.500720 2.522537 3.848667 4.248094 23 H 2.902658 2.153304 3.241239 4.448876 4.959702 24 H 2.909083 2.152201 3.235172 4.447717 4.482660 25 H 3.558281 2.177320 2.688742 4.178814 4.767690 26 H 1.116490 2.187287 3.351938 3.715356 3.514609 6 7 8 9 10 6 C 0.000000 7 H 1.116536 0.000000 8 H 1.116051 1.791046 0.000000 9 H 2.197225 2.317857 2.933204 0.000000 10 H 2.202443 2.936581 2.332274 1.790993 0.000000 11 C 2.931916 3.950535 3.340731 3.471204 2.747765 12 C 2.492930 3.470130 2.749639 3.950489 3.334159 13 C 3.871606 4.715099 4.185409 5.245483 4.772907 14 O 4.672933 5.576254 5.069386 5.579393 5.066564 15 C 4.299828 5.240895 4.777699 4.715999 4.185055 16 O 5.218207 6.110036 5.760509 5.192605 4.763362 17 O 4.506139 5.193731 4.761151 6.117683 5.755429 18 H 2.771765 3.785713 2.557347 4.445129 3.460949 19 H 3.368303 4.451041 3.473841 3.787344 2.557829 20 H 3.514515 4.188087 4.222326 2.522698 2.561599 21 H 3.856380 4.112938 4.908421 3.322217 4.259012 22 C 3.645703 3.585846 4.578001 4.474344 5.303193 23 H 4.221924 4.305167 5.002768 5.359843 5.935700 24 H 3.653004 3.276451 4.527153 4.570050 5.538946 25 H 4.455566 4.354089 5.472316 4.828195 5.854840 26 H 2.209853 2.522400 2.554040 4.192486 4.217435 11 12 13 14 15 11 C 0.000000 12 C 1.536358 0.000000 13 C 2.403351 1.513978 0.000000 14 O 2.341871 2.341965 1.362572 0.000000 15 C 1.513953 2.402949 2.267083 1.362541 0.000000 16 O 2.433682 3.580571 3.413269 2.284645 1.211901 17 O 3.581379 2.433716 1.211908 2.284640 3.413527 18 H 2.204042 1.116770 2.130991 2.999272 3.143217 19 H 1.116797 2.204210 3.140220 2.996544 2.131406 20 H 2.211401 3.508201 4.369023 4.071130 2.850737 21 H 3.309655 3.859170 4.223298 4.127407 3.461461 22 C 4.243442 3.647899 3.705308 4.377873 4.540823 23 H 4.478714 3.654215 3.307313 4.066372 4.559939 24 H 4.957257 4.229687 4.492200 5.329066 5.476568 25 H 4.759442 4.452857 4.405578 4.805081 4.849885 26 H 3.507987 2.209460 2.849879 4.068930 4.365830 16 17 18 19 20 16 O 0.000000 17 O 4.491488 0.000000 18 H 4.303345 2.817323 0.000000 19 H 2.820269 4.299456 2.350344 0.000000 20 H 2.896564 5.487780 4.231418 2.562742 0.000000 21 H 3.637134 4.984784 4.918878 4.263513 2.496882 22 C 5.280779 3.776108 4.581878 5.309579 4.695712 23 H 5.375672 3.064898 4.521736 5.541291 5.336997 24 H 6.268733 4.458783 5.016355 5.950191 5.334763 25 H 5.365038 4.545721 5.472283 5.854451 4.819276 26 H 5.482759 2.897927 2.557804 4.231986 4.830074 21 22 23 24 25 21 H 0.000000 22 C 2.830124 0.000000 23 H 3.597506 1.113351 0.000000 24 H 3.588071 1.113350 1.808597 0.000000 25 H 2.534010 1.113540 1.802047 1.803386 0.000000 26 H 4.317746 2.701900 2.723818 2.734936 3.791663 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.146918 0.769247 -0.666854 2 6 0 -1.147914 0.722056 0.843809 3 6 0 -0.896400 -0.490049 1.357293 4 6 0 -0.654593 -1.577165 0.338407 5 6 0 -1.912565 -1.639270 -0.550720 6 6 0 -2.206517 -0.243870 -1.145600 7 1 0 -3.219963 0.104241 -0.831911 8 1 0 -2.212929 -0.285418 -2.260859 9 1 0 -2.780594 -1.990734 0.057188 10 1 0 -1.764794 -2.390619 -1.362635 11 6 0 0.525666 -1.116555 -0.537550 12 6 0 0.233092 0.268835 -1.133782 13 6 0 1.378777 1.127848 -0.642223 14 8 0 2.292157 0.331100 -0.019702 15 6 0 1.807312 -0.914931 0.242696 16 8 0 2.319409 -1.716134 0.994050 17 8 0 1.472025 2.330257 -0.761548 18 1 0 0.287388 0.251521 -2.249097 19 1 0 0.738726 -1.866974 -1.336744 20 1 0 -0.446620 -2.559548 0.827267 21 1 0 -0.859189 -0.697804 2.439134 22 6 0 -1.413198 1.961982 1.646534 23 1 0 -0.656249 2.741927 1.405150 24 1 0 -2.424311 2.361170 1.406021 25 1 0 -1.369057 1.765862 2.741778 26 1 0 -1.361577 1.795821 -1.049759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9811921 0.7749151 0.6139965 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 950.1408380411 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 8.15D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.071270319 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0094 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23124 -19.16180 -19.15972 -10.33996 -10.33830 Alpha occ. eigenvalues -- -10.22621 -10.22467 -10.21561 -10.21406 -10.20434 Alpha occ. eigenvalues -- -10.20266 -10.20019 -10.19371 -10.18859 -1.15541 Alpha occ. eigenvalues -- -1.06595 -1.03615 -0.89782 -0.80106 -0.78383 Alpha occ. eigenvalues -- -0.76857 -0.70677 -0.69276 -0.64167 -0.62892 Alpha occ. eigenvalues -- -0.58760 -0.57212 -0.53448 -0.50801 -0.49500 Alpha occ. eigenvalues -- -0.48226 -0.46332 -0.46155 -0.44960 -0.43287 Alpha occ. eigenvalues -- -0.42772 -0.42093 -0.41557 -0.41098 -0.40485 Alpha occ. eigenvalues -- -0.39537 -0.37492 -0.36838 -0.36488 -0.33988 Alpha occ. eigenvalues -- -0.33290 -0.32791 -0.30870 -0.29801 -0.27756 Alpha occ. eigenvalues -- -0.25092 Alpha virt. eigenvalues -- -0.03127 -0.00823 0.01007 0.06145 0.08950 Alpha virt. eigenvalues -- 0.10858 0.11166 0.11870 0.13262 0.14362 Alpha virt. eigenvalues -- 0.15026 0.15391 0.15988 0.16430 0.16669 Alpha virt. eigenvalues -- 0.18398 0.19562 0.20289 0.21100 0.21601 Alpha virt. eigenvalues -- 0.22720 0.24535 0.24958 0.27825 0.29685 Alpha virt. eigenvalues -- 0.32676 0.33658 0.35781 0.39048 0.41382 Alpha virt. eigenvalues -- 0.42400 0.44520 0.48662 0.49426 0.51724 Alpha virt. eigenvalues -- 0.52671 0.54649 0.55558 0.57574 0.57999 Alpha virt. eigenvalues -- 0.59109 0.60003 0.60941 0.61954 0.63443 Alpha virt. eigenvalues -- 0.64445 0.64744 0.65994 0.67976 0.68693 Alpha virt. eigenvalues -- 0.70772 0.71710 0.72659 0.73365 0.76164 Alpha virt. eigenvalues -- 0.77631 0.79480 0.80009 0.81248 0.81891 Alpha virt. eigenvalues -- 0.82614 0.83523 0.83860 0.84825 0.86046 Alpha virt. eigenvalues -- 0.86569 0.87671 0.88556 0.89353 0.90452 Alpha virt. eigenvalues -- 0.91142 0.92718 0.93225 0.94308 0.96659 Alpha virt. eigenvalues -- 0.97505 0.98395 0.99529 1.02056 1.05870 Alpha virt. eigenvalues -- 1.06438 1.09317 1.10747 1.16769 1.19777 Alpha virt. eigenvalues -- 1.20346 1.21771 1.25403 1.25554 1.31451 Alpha virt. eigenvalues -- 1.33814 1.38495 1.38651 1.41669 1.47999 Alpha virt. eigenvalues -- 1.48852 1.55644 1.56024 1.60542 1.62752 Alpha virt. eigenvalues -- 1.63365 1.66743 1.69287 1.69379 1.71469 Alpha virt. eigenvalues -- 1.71923 1.74020 1.74756 1.75808 1.77714 Alpha virt. eigenvalues -- 1.77904 1.78891 1.80177 1.82554 1.84156 Alpha virt. eigenvalues -- 1.85363 1.87094 1.90254 1.90666 1.92806 Alpha virt. eigenvalues -- 1.95063 1.96791 1.97738 1.98746 2.00338 Alpha virt. eigenvalues -- 2.01063 2.01973 2.03709 2.05977 2.09312 Alpha virt. eigenvalues -- 2.11618 2.12258 2.13384 2.18814 2.20281 Alpha virt. eigenvalues -- 2.24224 2.25887 2.28304 2.30209 2.32848 Alpha virt. eigenvalues -- 2.35903 2.38034 2.39614 2.41590 2.43332 Alpha virt. eigenvalues -- 2.46932 2.47526 2.48300 2.53754 2.54319 Alpha virt. eigenvalues -- 2.55718 2.62103 2.65801 2.66526 2.67336 Alpha virt. eigenvalues -- 2.68998 2.70895 2.74151 2.74910 2.80164 Alpha virt. eigenvalues -- 2.82453 2.84563 2.88051 2.93893 2.96662 Alpha virt. eigenvalues -- 2.97547 3.02130 3.14414 3.23138 4.00087 Alpha virt. eigenvalues -- 4.08308 4.15152 4.20041 4.24158 4.34479 Alpha virt. eigenvalues -- 4.44385 4.45235 4.50078 4.55366 4.57684 Alpha virt. eigenvalues -- 4.66243 4.86360 4.97396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002528 0.377277 -0.060828 0.000522 -0.037674 0.360206 2 C 0.377277 4.719371 0.675057 -0.034809 -0.032083 -0.032017 3 C -0.060828 0.675057 5.080265 0.361371 -0.042769 -0.030063 4 C 0.000522 -0.034809 0.361371 4.928269 0.370691 -0.038782 5 C -0.037674 -0.032083 -0.042769 0.370691 5.090712 0.345740 6 C 0.360206 -0.032017 -0.030063 -0.038782 0.345740 5.087580 7 H -0.031763 -0.004653 0.001667 0.001440 -0.031207 0.370843 8 H -0.033624 0.004853 0.001129 0.001004 -0.033490 0.358619 9 H 0.001445 0.001502 -0.003376 -0.030477 0.369720 -0.031091 10 H 0.000910 0.001107 0.005320 -0.035197 0.358210 -0.033089 11 C -0.037237 -0.035860 -0.039587 0.343579 -0.042634 -0.023010 12 C 0.330774 -0.027790 -0.033227 -0.038478 -0.022930 -0.038643 13 C -0.028688 0.001502 0.002418 0.001406 -0.000024 0.004324 14 O 0.001280 -0.000523 -0.001111 0.001351 -0.000102 -0.000100 15 C 0.001223 0.001673 0.002270 -0.028175 0.004295 -0.000073 16 O -0.000001 -0.000065 -0.001098 0.002267 0.000116 -0.000006 17 O 0.002586 -0.001072 -0.000027 -0.000008 -0.000006 0.000115 18 H -0.022510 0.004222 0.001279 0.001756 0.000408 -0.005180 19 H 0.001609 0.001249 0.004688 -0.022824 -0.004765 0.000335 20 H -0.000106 0.005682 -0.032361 0.369644 -0.034756 0.005028 21 H 0.006408 -0.042027 0.362613 -0.044718 0.003394 -0.000178 22 C -0.059667 0.378705 -0.062252 0.006969 -0.000003 0.002476 23 H -0.001553 -0.029188 0.000341 -0.000198 -0.000021 0.000075 24 H -0.001958 -0.031645 0.000469 -0.000191 0.000052 0.000408 25 H 0.004263 -0.029877 -0.003290 0.000099 0.000002 -0.000151 26 H 0.370654 -0.040851 0.007031 -0.000415 0.004941 -0.034694 7 8 9 10 11 12 1 C -0.031763 -0.033624 0.001445 0.000910 -0.037237 0.330774 2 C -0.004653 0.004853 0.001502 0.001107 -0.035860 -0.027790 3 C 0.001667 0.001129 -0.003376 0.005320 -0.039587 -0.033227 4 C 0.001440 0.001004 -0.030477 -0.035197 0.343579 -0.038478 5 C -0.031207 -0.033490 0.369720 0.358210 -0.042634 -0.022930 6 C 0.370843 0.358619 -0.031091 -0.033089 -0.023010 -0.038643 7 H 0.582806 -0.034269 -0.010638 0.004078 0.000252 0.004895 8 H -0.034269 0.607772 0.004182 -0.008663 0.001563 -0.006172 9 H -0.010638 0.004182 0.581252 -0.033968 0.004918 0.000260 10 H 0.004078 -0.008663 -0.033968 0.609952 -0.005470 0.001504 11 C 0.000252 0.001563 0.004918 -0.005470 5.461614 0.242955 12 C 0.004895 -0.006172 0.000260 0.001504 0.242955 5.462134 13 C -0.000100 0.000032 0.000009 -0.000015 -0.045687 0.297470 14 O 0.000001 0.000001 0.000001 0.000001 -0.098766 -0.099529 15 C 0.000010 -0.000012 -0.000099 0.000054 0.297573 -0.044411 16 O 0.000000 0.000000 0.000000 0.000001 -0.083762 0.003631 17 O 0.000000 0.000001 0.000000 0.000000 0.003681 -0.084191 18 H 0.000011 0.004573 0.000010 -0.000516 -0.027045 0.340574 19 H 0.000014 -0.000483 -0.000002 0.004443 0.340787 -0.027413 20 H -0.000125 -0.000137 -0.002460 -0.001944 -0.039866 0.005577 21 H -0.000023 0.000020 0.000533 -0.000172 0.003493 -0.000258 22 C 0.000738 -0.000181 -0.000021 0.000014 -0.000094 0.002737 23 H -0.000011 0.000007 0.000001 0.000001 0.000083 -0.000150 24 H 0.000407 -0.000038 -0.000014 -0.000003 -0.000029 0.000068 25 H -0.000039 0.000003 0.000000 0.000000 -0.000002 -0.000174 26 H -0.002394 -0.001849 -0.000124 -0.000147 0.005519 -0.039411 13 14 15 16 17 18 1 C -0.028688 0.001280 0.001223 -0.000001 0.002586 -0.022510 2 C 0.001502 -0.000523 0.001673 -0.000065 -0.001072 0.004222 3 C 0.002418 -0.001111 0.002270 -0.001098 -0.000027 0.001279 4 C 0.001406 0.001351 -0.028175 0.002267 -0.000008 0.001756 5 C -0.000024 -0.000102 0.004295 0.000116 -0.000006 0.000408 6 C 0.004324 -0.000100 -0.000073 -0.000006 0.000115 -0.005180 7 H -0.000100 0.000001 0.000010 0.000000 0.000000 0.000011 8 H 0.000032 0.000001 -0.000012 0.000000 0.000001 0.004573 9 H 0.000009 0.000001 -0.000099 0.000000 0.000000 0.000010 10 H -0.000015 0.000001 0.000054 0.000001 0.000000 -0.000516 11 C -0.045687 -0.098766 0.297573 -0.083762 0.003681 -0.027045 12 C 0.297470 -0.099529 -0.044411 0.003631 -0.084191 0.340574 13 C 4.364831 0.227996 -0.023164 -0.000309 0.582759 -0.026821 14 O 0.227996 8.281156 0.225068 -0.056595 -0.056781 0.001111 15 C -0.023164 0.225068 4.359070 0.590611 -0.000311 0.003406 16 O -0.000309 -0.056595 0.590611 7.984943 -0.000018 -0.000064 17 O 0.582759 -0.056781 -0.000311 -0.000018 7.994878 -0.000823 18 H -0.026821 0.001111 0.003406 -0.000064 -0.000823 0.558803 19 H 0.003521 0.001143 -0.026144 -0.000992 -0.000060 -0.006545 20 H -0.000089 0.000118 -0.003245 0.005060 0.000001 -0.000136 21 H -0.000028 -0.000016 0.001007 -0.000148 0.000001 0.000021 22 C 0.001263 -0.000007 0.000012 0.000001 -0.001283 -0.000209 23 H 0.000811 -0.000019 -0.000040 0.000001 0.003212 -0.000022 24 H 0.000010 -0.000001 0.000002 0.000000 0.000014 0.000008 25 H -0.000042 0.000002 0.000002 0.000000 0.000011 0.000003 26 H -0.003735 0.000112 -0.000088 0.000001 0.005016 -0.001964 19 20 21 22 23 24 1 C 0.001609 -0.000106 0.006408 -0.059667 -0.001553 -0.001958 2 C 0.001249 0.005682 -0.042027 0.378705 -0.029188 -0.031645 3 C 0.004688 -0.032361 0.362613 -0.062252 0.000341 0.000469 4 C -0.022824 0.369644 -0.044718 0.006969 -0.000198 -0.000191 5 C -0.004765 -0.034756 0.003394 -0.000003 -0.000021 0.000052 6 C 0.000335 0.005028 -0.000178 0.002476 0.000075 0.000408 7 H 0.000014 -0.000125 -0.000023 0.000738 -0.000011 0.000407 8 H -0.000483 -0.000137 0.000020 -0.000181 0.000007 -0.000038 9 H -0.000002 -0.002460 0.000533 -0.000021 0.000001 -0.000014 10 H 0.004443 -0.001944 -0.000172 0.000014 0.000001 -0.000003 11 C 0.340787 -0.039866 0.003493 -0.000094 0.000083 -0.000029 12 C -0.027413 0.005577 -0.000258 0.002737 -0.000150 0.000068 13 C 0.003521 -0.000089 -0.000028 0.001263 0.000811 0.000010 14 O 0.001143 0.000118 -0.000016 -0.000007 -0.000019 -0.000001 15 C -0.026144 -0.003245 0.001007 0.000012 -0.000040 0.000002 16 O -0.000992 0.005060 -0.000148 0.000001 0.000001 0.000000 17 O -0.000060 0.000001 0.000001 -0.001283 0.003212 0.000014 18 H -0.006545 -0.000136 0.000021 -0.000209 -0.000022 0.000008 19 H 0.559057 -0.002111 -0.000171 0.000015 -0.000003 0.000000 20 H -0.002111 0.582054 -0.005501 -0.000136 0.000002 0.000003 21 H -0.000171 -0.005501 0.583262 -0.010718 0.000097 0.000124 22 C 0.000015 -0.000136 -0.010718 5.188319 0.359418 0.357924 23 H -0.000003 0.000002 0.000097 0.359418 0.546903 -0.030569 24 H 0.000000 0.000003 0.000124 0.357924 -0.030569 0.577620 25 H 0.000000 -0.000005 0.005942 0.363179 -0.026131 -0.027836 26 H -0.000142 0.000006 -0.000111 -0.006986 0.001698 0.001927 25 26 1 C 0.004263 0.370654 2 C -0.029877 -0.040851 3 C -0.003290 0.007031 4 C 0.000099 -0.000415 5 C 0.000002 0.004941 6 C -0.000151 -0.034694 7 H -0.000039 -0.002394 8 H 0.000003 -0.001849 9 H 0.000000 -0.000124 10 H 0.000000 -0.000147 11 C -0.000002 0.005519 12 C -0.000174 -0.039411 13 C -0.000042 -0.003735 14 O 0.000002 0.000112 15 C 0.000002 -0.000088 16 O 0.000000 0.000001 17 O 0.000011 0.005016 18 H 0.000003 -0.001964 19 H 0.000000 -0.000142 20 H -0.000005 0.000006 21 H 0.005942 -0.000111 22 C 0.363179 -0.006986 23 H -0.026131 0.001698 24 H -0.027836 0.001927 25 H 0.557546 0.000071 26 H 0.000071 0.586981 Mulliken charges: 1 1 C -0.146074 2 C 0.170261 3 C -0.195928 4 C -0.116096 5 C -0.265815 6 C -0.268671 7 H 0.148061 8 H 0.135158 9 H 0.148435 10 H 0.133590 11 C -0.226967 12 C -0.229802 13 C 0.640351 14 O -0.425793 15 C 0.639487 16 O -0.443574 17 O -0.447694 18 H 0.175649 19 H 0.174794 20 H 0.149803 21 H 0.137153 22 C -0.520212 23 H 0.175255 24 H 0.153249 25 H 0.156425 26 H 0.148954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002881 2 C 0.170261 3 C -0.058775 4 C 0.033707 5 C 0.016209 6 C 0.014549 11 C -0.052172 12 C -0.054154 13 C 0.640351 14 O -0.425793 15 C 0.639487 16 O -0.443574 17 O -0.447694 22 C -0.035283 Electronic spatial extent (au): = 2164.9993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9212 Y= -1.2394 Z= -1.7240 Tot= 4.4591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0943 YY= -87.6299 ZZ= -77.8037 XY= -1.1057 XZ= -4.0250 YZ= 5.0376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5850 YY= -3.1206 ZZ= 6.7056 XY= -1.1057 XZ= -4.0250 YZ= 5.0376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0301 YYY= -10.5256 ZZZ= -1.0736 XYY= -15.1272 XXY= 5.8262 XXZ= -10.4141 XZZ= 4.1466 YZZ= 1.4454 YYZ= 1.8807 XYZ= 10.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1304.8579 YYYY= -997.6244 ZZZZ= -536.3016 XXXY= 8.3312 XXXZ= -21.0623 YYYX= -14.0165 YYYZ= 12.5167 ZZZX= -6.4108 ZZZY= -9.5882 XXYY= -402.1426 XXZZ= -313.9619 YYZZ= -256.0086 XXYZ= 15.1264 YYXZ= -5.0097 ZZXY= 4.7472 N-N= 9.501408380411D+02 E-N=-3.418167000578D+03 KE= 6.459988145877D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.013930006 -0.003406989 -0.001189517 2 6 -0.005620900 0.001089834 0.012284738 3 6 0.001863158 0.001350049 0.011326750 4 6 0.010665493 -0.003332041 0.014830464 5 6 0.015823675 -0.014339432 -0.004721871 6 6 -0.006313917 -0.014269239 -0.014113453 7 1 0.005310352 0.011433831 -0.004398973 8 1 -0.001422542 -0.000169196 0.010982384 9 1 -0.000330838 0.011750543 -0.006884034 10 1 -0.007453457 -0.000392417 0.007851875 11 6 0.012053490 -0.000052676 -0.015338403 12 6 0.003970381 -0.000124531 -0.018817106 13 6 -0.027796999 -0.015210016 -0.015133575 14 8 -0.008458430 0.031864859 0.015427622 15 6 0.032285559 -0.015966807 0.012921544 16 8 -0.020571121 0.004645197 -0.014416135 17 8 0.022539027 0.004635538 0.006536948 18 1 -0.002227563 -0.001336943 0.011068526 19 1 -0.007042680 -0.001301414 0.008674395 20 1 -0.012002996 0.001868882 -0.008980357 21 1 -0.002166264 -0.000171334 -0.009920446 22 6 -0.005832772 0.000380527 0.005177691 23 1 0.002545372 -0.009742677 0.002104743 24 1 0.001727873 0.009358797 0.002512281 25 1 -0.001243896 -0.000543606 -0.011724742 26 1 0.013630004 0.001981260 0.003938648 ------------------------------------------------------------------- Cartesian Forces: Max 0.032285559 RMS 0.011086386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022623037 RMS 0.005051205 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00352 0.00555 0.00756 0.00920 0.00985 Eigenvalues --- 0.01121 0.01567 0.01670 0.01683 0.01914 Eigenvalues --- 0.02695 0.03012 0.03669 0.04112 0.04333 Eigenvalues --- 0.04362 0.04812 0.04958 0.05023 0.05154 Eigenvalues --- 0.05545 0.05844 0.06496 0.07196 0.07404 Eigenvalues --- 0.07546 0.07831 0.07852 0.08017 0.08211 Eigenvalues --- 0.08613 0.09379 0.10652 0.12117 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16508 0.19013 Eigenvalues --- 0.21808 0.24172 0.24590 0.24997 0.24998 Eigenvalues --- 0.25000 0.26167 0.26350 0.28297 0.28338 Eigenvalues --- 0.28686 0.29514 0.30514 0.30856 0.31887 Eigenvalues --- 0.31891 0.31894 0.31918 0.31922 0.31922 Eigenvalues --- 0.31968 0.31968 0.32228 0.32248 0.32248 Eigenvalues --- 0.32302 0.33436 0.47507 0.50591 0.51129 Eigenvalues --- 0.99060 0.99064 RFO step: Lambda=-1.33888891D-02 EMin= 3.52432247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02511687 RMS(Int)= 0.00049320 Iteration 2 RMS(Cart)= 0.00052213 RMS(Int)= 0.00018930 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 0.00831 0.00000 0.02210 0.02214 2.87828 R2 2.91432 0.00540 0.00000 0.01892 0.01900 2.93331 R3 2.91095 0.00497 0.00000 0.01700 0.01701 2.92796 R4 2.10986 -0.01412 0.00000 -0.04245 -0.04245 2.06741 R5 2.53260 0.00359 0.00000 0.00436 0.00437 2.53697 R6 2.83595 0.00143 0.00000 0.00425 0.00425 2.84020 R7 2.85244 0.00618 0.00000 0.01962 0.01958 2.87202 R8 2.08292 -0.01014 0.00000 -0.02916 -0.02916 2.05376 R9 2.91343 0.00528 0.00000 0.01869 0.01868 2.93211 R10 2.91071 0.00479 0.00000 0.01647 0.01638 2.92710 R11 2.11051 -0.01480 0.00000 -0.04453 -0.04453 2.06598 R12 2.91988 0.00529 0.00000 0.02043 0.02053 2.94040 R13 2.10986 -0.01352 0.00000 -0.04064 -0.04064 2.06922 R14 2.10903 -0.01082 0.00000 -0.03247 -0.03247 2.07656 R15 2.10995 -0.01325 0.00000 -0.03984 -0.03984 2.07011 R16 2.10903 -0.01105 0.00000 -0.03317 -0.03317 2.07586 R17 2.90330 0.00443 0.00000 0.01100 0.01074 2.91404 R18 2.86096 0.00643 0.00000 0.01893 0.01888 2.87983 R19 2.11044 -0.01114 0.00000 -0.03351 -0.03351 2.07693 R20 2.86100 0.00664 0.00000 0.01940 0.01938 2.88038 R21 2.11039 -0.01122 0.00000 -0.03376 -0.03376 2.07663 R22 2.57489 0.01342 0.00000 0.02711 0.02726 2.60214 R23 2.29017 -0.02100 0.00000 -0.02092 -0.02092 2.26926 R24 2.57483 0.01473 0.00000 0.02967 0.02978 2.60461 R25 2.29016 -0.02262 0.00000 -0.02253 -0.02253 2.26763 R26 2.10393 -0.00975 0.00000 -0.02902 -0.02902 2.07491 R27 2.10393 -0.00913 0.00000 -0.02719 -0.02719 2.07673 R28 2.10429 -0.01178 0.00000 -0.03509 -0.03509 2.06920 A1 1.86431 0.00262 0.00000 0.02464 0.02471 1.88902 A2 1.86860 0.00181 0.00000 0.01681 0.01689 1.88549 A3 1.95128 -0.00106 0.00000 -0.00146 -0.00145 1.94983 A4 1.88391 -0.00207 0.00000 -0.01529 -0.01574 1.86817 A5 1.94493 0.00007 0.00000 -0.00040 -0.00077 1.94416 A6 1.94656 -0.00120 0.00000 -0.02229 -0.02229 1.92427 A7 1.99442 -0.00316 0.00000 -0.01837 -0.01835 1.97607 A8 2.10476 -0.00064 0.00000 0.00076 0.00075 2.10551 A9 2.18400 0.00380 0.00000 0.01761 0.01760 2.20160 A10 2.00735 0.00155 0.00000 0.00497 0.00491 2.01225 A11 2.15659 -0.00133 0.00000 -0.00567 -0.00564 2.15095 A12 2.11924 -0.00022 0.00000 0.00072 0.00074 2.11998 A13 1.86250 0.00193 0.00000 0.02201 0.02213 1.88463 A14 1.86633 0.00105 0.00000 0.01377 0.01391 1.88024 A15 1.94752 0.00038 0.00000 0.01045 0.01046 1.95798 A16 1.88526 -0.00153 0.00000 -0.01773 -0.01826 1.86700 A17 1.94868 -0.00024 0.00000 -0.00286 -0.00342 1.94525 A18 1.94903 -0.00145 0.00000 -0.02383 -0.02390 1.92514 A19 1.91866 -0.00095 0.00000 -0.00983 -0.00991 1.90874 A20 1.91033 -0.00060 0.00000 -0.00764 -0.00756 1.90276 A21 1.91626 0.00043 0.00000 0.00472 0.00476 1.92103 A22 1.92411 0.00091 0.00000 0.01203 0.01210 1.93621 A23 1.93167 0.00071 0.00000 0.00473 0.00466 1.93633 A24 1.86201 -0.00049 0.00000 -0.00385 -0.00390 1.85811 A25 1.92095 -0.00034 0.00000 -0.00714 -0.00714 1.91381 A26 1.90880 -0.00101 0.00000 -0.00664 -0.00662 1.90218 A27 1.91624 0.00029 0.00000 0.00067 0.00070 1.91694 A28 1.92418 0.00104 0.00000 0.01264 0.01271 1.93689 A29 1.93072 0.00045 0.00000 0.00548 0.00537 1.93609 A30 1.86204 -0.00045 0.00000 -0.00499 -0.00505 1.85698 A31 1.92244 -0.00070 0.00000 -0.00810 -0.00810 1.91434 A32 1.97732 0.00003 0.00000 0.00150 0.00170 1.97902 A33 1.93073 -0.00023 0.00000 -0.00121 -0.00113 1.92961 A34 1.81432 0.00022 0.00000 -0.00182 -0.00198 1.81234 A35 1.94392 0.00095 0.00000 0.00884 0.00870 1.95262 A36 1.87212 -0.00019 0.00000 0.00135 0.00132 1.87344 A37 1.92400 -0.00017 0.00000 -0.00496 -0.00496 1.91904 A38 1.97709 -0.00033 0.00000 0.00148 0.00170 1.97879 A39 1.92977 -0.00046 0.00000 -0.00652 -0.00642 1.92336 A40 1.81473 0.00015 0.00000 -0.00295 -0.00309 1.81164 A41 1.94372 0.00080 0.00000 0.00981 0.00968 1.95339 A42 1.87157 0.00007 0.00000 0.00403 0.00395 1.87553 A43 1.90057 0.00525 0.00000 0.02227 0.02214 1.92271 A44 2.20086 0.01032 0.00000 0.03809 0.03815 2.23901 A45 2.18164 -0.01557 0.00000 -0.06026 -0.06021 2.12144 A46 1.96513 -0.01034 0.00000 -0.02819 -0.02854 1.93659 A47 1.90051 0.00498 0.00000 0.02170 0.02148 1.92199 A48 2.20086 0.01077 0.00000 0.03957 0.03964 2.24050 A49 2.18171 -0.01574 0.00000 -0.06109 -0.06102 2.12069 A50 1.92053 0.00273 0.00000 0.01493 0.01490 1.93543 A51 1.91902 0.00389 0.00000 0.02122 0.02119 1.94021 A52 1.95366 -0.00163 0.00000 -0.00731 -0.00730 1.94636 A53 1.89593 -0.00428 0.00000 -0.02890 -0.02897 1.86697 A54 1.88565 -0.00009 0.00000 0.00191 0.00192 1.88757 A55 1.88770 -0.00087 0.00000 -0.00338 -0.00337 1.88433 D1 1.00853 -0.00024 0.00000 0.00200 0.00210 1.01063 D2 -2.13428 -0.00030 0.00000 0.00168 0.00179 -2.13249 D3 -1.00605 0.00001 0.00000 -0.00039 -0.00043 -1.00649 D4 2.13432 -0.00005 0.00000 -0.00071 -0.00075 2.13357 D5 3.14040 0.00094 0.00000 0.01694 0.01691 -3.12588 D6 -0.00242 0.00089 0.00000 0.01662 0.01659 0.01417 D7 -0.96480 -0.00046 0.00000 -0.00469 -0.00474 -0.96954 D8 1.15155 -0.00003 0.00000 0.00219 0.00226 1.15382 D9 -3.09411 -0.00100 0.00000 -0.00731 -0.00724 -3.10135 D10 1.03949 0.00193 0.00000 0.01960 0.01936 1.05886 D11 -3.12734 0.00236 0.00000 0.02649 0.02636 -3.10097 D12 -1.08981 0.00140 0.00000 0.01698 0.01686 -1.07295 D13 -3.10065 -0.00092 0.00000 -0.01883 -0.01899 -3.11964 D14 -0.98430 -0.00049 0.00000 -0.01195 -0.01199 -0.99629 D15 1.05323 -0.00146 0.00000 -0.02145 -0.02149 1.03173 D16 0.95593 0.00089 0.00000 0.01186 0.01187 0.96780 D17 -1.06917 0.00100 0.00000 0.01790 0.01795 -1.05122 D18 3.11278 0.00147 0.00000 0.01638 0.01631 3.12909 D19 -1.04553 -0.00204 0.00000 -0.01760 -0.01741 -1.06294 D20 -3.07063 -0.00192 0.00000 -0.01156 -0.01132 -3.08195 D21 1.11132 -0.00146 0.00000 -0.01307 -0.01296 1.09836 D22 3.09561 0.00004 0.00000 0.00748 0.00734 3.10295 D23 1.07051 0.00016 0.00000 0.01352 0.01342 1.08393 D24 -1.03072 0.00062 0.00000 0.01201 0.01178 -1.01894 D25 0.00395 -0.00009 0.00000 -0.00401 -0.00398 -0.00003 D26 3.14021 -0.00008 0.00000 -0.00014 -0.00013 3.14008 D27 -3.13636 -0.00003 0.00000 -0.00366 -0.00363 -3.13999 D28 -0.00009 -0.00002 0.00000 0.00021 0.00022 0.00012 D29 -1.03420 0.00060 0.00000 0.00523 0.00520 -1.02900 D30 1.05344 -0.00054 0.00000 -0.00784 -0.00781 1.04563 D31 -3.13119 -0.00007 0.00000 -0.00251 -0.00251 -3.13370 D32 2.10603 0.00053 0.00000 0.00484 0.00481 2.11084 D33 -2.08952 -0.00061 0.00000 -0.00822 -0.00819 -2.09771 D34 0.00904 -0.00014 0.00000 -0.00289 -0.00290 0.00614 D35 -1.01322 0.00039 0.00000 0.00579 0.00586 -1.00735 D36 1.00097 0.00006 0.00000 0.00254 0.00248 1.00345 D37 3.13695 -0.00081 0.00000 -0.01144 -0.01144 3.12551 D38 2.13358 0.00038 0.00000 0.00204 0.00211 2.13570 D39 -2.13542 0.00005 0.00000 -0.00121 -0.00127 -2.13669 D40 0.00057 -0.00082 0.00000 -0.01519 -0.01519 -0.01463 D41 0.95639 -0.00065 0.00000 -0.00813 -0.00808 0.94831 D42 -1.15939 -0.00080 0.00000 -0.01192 -0.01202 -1.17142 D43 3.08540 -0.00010 0.00000 -0.00555 -0.00565 3.07975 D44 -1.04503 -0.00209 0.00000 -0.02645 -0.02615 -1.07118 D45 3.12236 -0.00224 0.00000 -0.03024 -0.03009 3.09228 D46 1.08397 -0.00154 0.00000 -0.02386 -0.02371 1.06026 D47 3.08868 0.00094 0.00000 0.01751 0.01767 3.10635 D48 0.97289 0.00079 0.00000 0.01372 0.01373 0.98663 D49 -1.06550 0.00149 0.00000 0.02009 0.02011 -1.04539 D50 -0.95561 0.00024 0.00000 0.00730 0.00731 -0.94830 D51 1.06809 0.00007 0.00000 0.00062 0.00058 1.06867 D52 -3.11230 -0.00033 0.00000 0.00252 0.00264 -3.10966 D53 1.04329 0.00225 0.00000 0.03103 0.03083 1.07411 D54 3.06699 0.00209 0.00000 0.02436 0.02410 3.09109 D55 -1.11340 0.00169 0.00000 0.02626 0.02616 -1.08724 D56 -3.09065 -0.00004 0.00000 -0.00018 -0.00001 -3.09066 D57 -1.06695 -0.00020 0.00000 -0.00686 -0.00674 -1.07369 D58 1.03585 -0.00060 0.00000 -0.00496 -0.00468 1.03117 D59 0.00348 -0.00018 0.00000 0.00156 0.00154 0.00502 D60 -2.10365 0.00062 0.00000 0.00630 0.00628 -2.09738 D61 2.12418 0.00026 0.00000 0.00126 0.00118 2.12536 D62 2.11099 -0.00095 0.00000 -0.00658 -0.00658 2.10441 D63 0.00385 -0.00015 0.00000 -0.00183 -0.00185 0.00201 D64 -2.05150 -0.00051 0.00000 -0.00688 -0.00694 -2.05844 D65 -2.11634 -0.00056 0.00000 -0.00094 -0.00088 -2.11721 D66 2.05972 0.00025 0.00000 0.00381 0.00386 2.06357 D67 0.00436 -0.00012 0.00000 -0.00124 -0.00123 0.00313 D68 0.00345 0.00014 0.00000 -0.00735 -0.00730 -0.00385 D69 2.12792 -0.00024 0.00000 -0.00991 -0.00965 2.11827 D70 -2.14528 0.00029 0.00000 -0.00232 -0.00227 -2.14755 D71 -2.12024 0.00034 0.00000 -0.00386 -0.00402 -2.12425 D72 0.00423 -0.00004 0.00000 -0.00642 -0.00637 -0.00214 D73 2.01422 0.00049 0.00000 0.00116 0.00101 2.01523 D74 2.15245 0.00001 0.00000 -0.00849 -0.00847 2.14397 D75 -2.00627 -0.00038 0.00000 -0.01104 -0.01082 -2.01709 D76 0.00372 0.00016 0.00000 -0.00346 -0.00345 0.00027 D77 -2.22327 0.00071 0.00000 0.03836 0.03884 -2.18443 D78 0.90318 0.00094 0.00000 0.05038 0.05079 0.95397 D79 -0.13652 0.00002 0.00000 0.02819 0.02869 -0.10783 D80 2.98993 0.00024 0.00000 0.04021 0.04064 3.03057 D81 1.92419 0.00112 0.00000 0.03797 0.03823 1.96243 D82 -1.23255 0.00135 0.00000 0.04999 0.05019 -1.18236 D83 2.21800 -0.00016 0.00000 -0.02414 -0.02459 2.19341 D84 -0.90854 -0.00030 0.00000 -0.03092 -0.03123 -0.93977 D85 0.12922 0.00012 0.00000 -0.01704 -0.01752 0.11170 D86 -2.99731 -0.00002 0.00000 -0.02382 -0.02416 -3.02148 D87 -1.93121 -0.00089 0.00000 -0.02858 -0.02882 -1.96003 D88 1.22544 -0.00104 0.00000 -0.03536 -0.03546 1.18998 D89 -0.23234 0.00174 0.00000 0.04293 0.04273 -0.18961 D90 2.89440 0.00216 0.00000 0.05066 0.04983 2.94423 D91 0.23529 -0.00179 0.00000 -0.04745 -0.04725 0.18804 D92 -2.89136 -0.00229 0.00000 -0.06038 -0.05925 -2.95061 Item Value Threshold Converged? Maximum Force 0.022623 0.000450 NO RMS Force 0.005051 0.000300 NO Maximum Displacement 0.123287 0.001800 NO RMS Displacement 0.025154 0.001200 NO Predicted change in Energy=-7.197682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001454 -0.012058 0.015562 2 6 0 -0.016423 -0.010059 1.538575 3 6 0 1.211031 -0.006333 2.082326 4 6 0 2.361282 -0.004901 1.088981 5 6 0 2.211638 -1.254202 0.181054 6 6 0 0.793482 -1.259758 -0.459196 7 1 0 0.239603 -2.161929 -0.177544 8 1 0 0.858022 -1.265188 -1.555785 9 1 0 2.372557 -2.154397 0.783338 10 1 0 2.991914 -1.253621 -0.592688 11 6 0 2.197052 1.237696 0.178904 12 6 0 0.791967 1.234140 -0.456407 13 6 0 0.179616 2.550405 0.008091 14 8 0 1.120112 3.301542 0.676951 15 6 0 2.249390 2.556600 0.940581 16 8 0 3.106335 2.956767 1.679131 17 8 0 -0.946263 2.940667 -0.140587 18 1 0 0.837943 1.261060 -1.554022 19 1 0 2.990189 1.266794 -0.581376 20 1 0 3.335239 0.014424 1.585236 21 1 0 1.387543 -0.003088 3.154697 22 6 0 -1.318497 -0.010244 2.289254 23 1 0 -1.922716 0.867755 2.025381 24 1 0 -1.918080 -0.897833 2.043491 25 1 0 -1.157691 -0.000626 3.372313 26 1 0 -1.010014 0.000880 -0.401165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523119 0.000000 3 C 2.394707 1.342506 0.000000 4 C 2.592503 2.419844 1.519807 0.000000 5 C 2.540713 2.890504 2.484598 1.551605 0.000000 6 C 1.552243 2.491743 2.864394 2.535649 1.555994 7 H 2.171623 2.764265 3.270669 3.279996 2.200337 8 H 2.184759 3.451821 3.865900 3.292856 2.202046 9 H 3.286522 3.297847 2.765988 2.171147 1.094985 10 H 3.294586 3.890863 3.447168 2.187466 1.098866 11 C 2.531643 2.881851 2.478480 1.548954 2.491942 12 C 1.549412 2.486258 2.856493 2.527093 2.934905 13 C 2.568660 2.989446 3.450099 3.529530 4.316720 14 O 3.559323 3.605663 3.595189 3.555677 4.710855 15 C 3.536507 3.475520 2.991722 2.568235 3.885939 16 O 4.606699 4.309690 3.540439 3.110443 4.558177 17 O 3.105018 3.520081 4.275520 4.596528 5.260487 18 H 2.187268 3.451064 3.868916 3.302830 3.350235 19 H 3.305199 3.894132 3.446965 2.191535 2.746428 20 H 3.684929 3.352076 2.181694 1.093268 2.200823 21 H 3.431543 2.140798 1.086805 2.283714 3.329710 22 C 2.629058 1.502969 2.537981 3.870589 4.295788 23 H 2.918197 2.154412 3.253866 4.471132 4.999713 24 H 2.929454 2.158561 3.253862 4.474524 4.544254 25 H 3.551271 2.159902 2.697210 4.194854 4.807075 26 H 1.094027 2.179435 3.331789 3.685947 3.506173 6 7 8 9 10 6 C 0.000000 7 H 1.095455 0.000000 8 H 1.098500 1.756739 0.000000 9 H 2.199488 2.339411 2.925065 0.000000 10 H 2.202490 2.927897 2.341193 1.757398 0.000000 11 C 2.935040 3.939049 3.326646 3.449991 2.726503 12 C 2.493900 3.451978 2.731234 3.939215 3.323747 13 C 3.887484 4.716370 4.179078 5.248348 4.768707 14 O 4.712004 5.599551 5.090071 5.598858 5.085778 15 C 4.317827 5.249186 4.772191 4.715230 4.173732 16 O 5.263156 6.153571 5.774469 5.240694 4.785563 17 O 4.557608 5.238714 4.790349 6.150438 5.771107 18 H 2.748663 3.737587 2.526328 4.414028 3.447807 19 H 3.350212 4.414176 3.450586 3.734765 2.520441 20 H 3.501967 4.174550 4.200003 2.504712 2.543455 21 H 3.871995 4.133060 4.905295 3.349884 4.263886 22 C 3.684524 3.625261 4.593086 4.526483 5.332093 23 H 4.251725 4.325216 5.010659 5.396800 5.958868 24 H 3.707695 3.344627 4.560316 4.645052 5.584269 25 H 4.480285 4.384649 5.472510 4.878952 5.874559 26 H 2.201175 2.507846 2.534883 4.182111 4.198318 11 12 13 14 15 11 C 0.000000 12 C 1.542043 0.000000 13 C 2.412971 1.524233 0.000000 14 O 2.380612 2.380405 1.376995 0.000000 15 C 1.523942 2.413411 2.270141 1.378299 0.000000 16 O 2.456152 3.589465 3.394582 2.251292 1.199977 17 O 3.589236 2.456302 1.200839 2.251335 3.395384 18 H 2.202443 1.098908 2.129789 3.036516 3.145417 19 H 1.099063 2.202013 3.145544 3.036573 2.128083 20 H 2.183949 3.481988 4.344714 4.066560 2.838540 21 H 3.324182 3.863355 4.228539 4.139000 3.492433 22 C 4.286025 3.679837 3.742322 4.417495 4.597545 23 H 4.529771 3.696352 3.364606 4.123152 4.629844 24 H 4.997148 4.259009 4.520346 5.360298 5.524249 25 H 4.794330 4.470449 4.428786 4.832978 4.905194 26 H 3.485895 2.184289 2.843025 4.073591 4.353814 16 17 18 19 20 16 O 0.000000 17 O 4.442430 0.000000 18 H 4.298175 2.828828 0.000000 19 H 2.824782 4.300210 2.361829 0.000000 20 H 2.952726 5.465585 4.200658 2.526203 0.000000 21 H 3.727234 4.997123 4.906339 4.259027 2.501406 22 C 5.362326 3.840646 4.586635 5.332553 4.706751 23 H 5.456667 3.153069 4.537406 5.575935 5.344904 24 H 6.343142 4.522025 5.019819 5.972156 5.351596 25 H 5.458475 4.586543 5.462892 5.868810 4.835317 26 H 5.478068 2.952001 2.516362 4.199600 4.777781 21 22 23 24 25 21 H 0.000000 22 C 2.841073 0.000000 23 H 3.604378 1.097995 0.000000 24 H 3.600347 1.098961 1.765688 0.000000 25 H 2.554522 1.094974 1.775831 1.774526 0.000000 26 H 4.288642 2.708070 2.733611 2.758372 3.776367 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.164646 0.741704 -0.680794 2 6 0 -1.178347 0.756139 0.842195 3 6 0 -0.918835 -0.443883 1.385261 4 6 0 -0.665948 -1.565452 0.391307 5 6 0 -1.911474 -1.681868 -0.526620 6 6 0 -2.212434 -0.295643 -1.166088 7 1 0 -3.213654 0.053850 -0.891435 8 1 0 -2.195519 -0.357377 -2.262722 9 1 0 -2.761790 -2.031249 0.068265 10 1 0 -1.739529 -2.442543 -1.300775 11 6 0 0.520681 -1.139582 -0.508586 12 6 0 0.224407 0.234281 -1.143107 13 6 0 1.377355 1.110584 -0.667620 14 8 0 2.305498 0.349092 0.006766 15 6 0 1.814746 -0.912989 0.263714 16 8 0 2.381652 -1.667355 1.004993 17 8 0 1.521317 2.293927 -0.812494 18 1 0 0.269009 0.197547 -2.240494 19 1 0 0.723114 -1.906814 -1.269057 20 1 0 -0.444539 -2.514322 0.887149 21 1 0 -0.886615 -0.618134 2.457522 22 6 0 -1.460298 2.026899 1.593588 23 1 0 -0.728249 2.804041 1.337175 24 1 0 -2.452844 2.425346 1.340987 25 1 0 -1.425262 1.869324 2.676598 26 1 0 -1.363093 1.733888 -1.096828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9788328 0.7594720 0.6049421 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 946.2709033834 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 8.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013634 0.002196 -0.002145 Ang= 1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.078664026 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001737441 -0.000905097 0.002387307 2 6 -0.000673504 0.000004632 0.000986811 3 6 0.000891102 0.000243266 -0.001867215 4 6 -0.001995051 -0.000775384 0.004760796 5 6 0.001445775 -0.001675319 -0.001258181 6 6 -0.000183090 -0.001508934 -0.001739977 7 1 0.000376351 0.000467043 0.000412193 8 1 -0.000003412 0.000775216 0.000843891 9 1 -0.000525644 0.000434851 0.000071828 10 1 -0.000789322 0.000789661 0.000554230 11 6 -0.000251777 0.003350211 -0.003607454 12 6 0.002557317 0.002963344 -0.002017224 13 6 -0.010454167 -0.003630382 -0.005503090 14 8 -0.002670595 0.004695807 0.004306255 15 6 0.012206496 -0.003879638 0.004341044 16 8 -0.001500466 -0.000247183 -0.002885202 17 8 0.002710466 -0.000367835 -0.000599184 18 1 -0.001211342 -0.000644794 0.001241643 19 1 -0.000101356 -0.000943094 0.001814636 20 1 -0.000182607 0.000487666 -0.000445589 21 1 0.000528929 -0.000114318 0.000003709 22 6 0.000994194 0.000023508 -0.000314314 23 1 -0.000121305 -0.000314220 -0.000334918 24 1 -0.000142455 0.000410064 -0.000310468 25 1 0.000304798 -0.000080703 -0.000185724 26 1 0.000528106 0.000441632 -0.000655806 ------------------------------------------------------------------- Cartesian Forces: Max 0.012206496 RMS 0.002569036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007741080 RMS 0.001077186 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.39D-03 DEPred=-7.20D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3017D-01 Trust test= 1.03D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00563 0.00756 0.00880 0.00944 Eigenvalues --- 0.01122 0.01480 0.01662 0.01675 0.01940 Eigenvalues --- 0.02731 0.03046 0.03657 0.04136 0.04421 Eigenvalues --- 0.04490 0.04808 0.04925 0.04965 0.05043 Eigenvalues --- 0.05542 0.05799 0.06494 0.07132 0.07247 Eigenvalues --- 0.07457 0.07754 0.07803 0.08031 0.08126 Eigenvalues --- 0.08681 0.09394 0.10500 0.12125 0.15960 Eigenvalues --- 0.16000 0.16000 0.16053 0.16526 0.19039 Eigenvalues --- 0.21801 0.24114 0.24572 0.24982 0.25000 Eigenvalues --- 0.26165 0.26238 0.26355 0.28085 0.28320 Eigenvalues --- 0.28650 0.29542 0.30660 0.30775 0.31553 Eigenvalues --- 0.31892 0.31896 0.31919 0.31922 0.31948 Eigenvalues --- 0.31968 0.32057 0.32221 0.32239 0.32248 Eigenvalues --- 0.33061 0.33803 0.46102 0.50584 0.51090 Eigenvalues --- 0.97750 0.99062 RFO step: Lambda=-1.20708314D-03 EMin= 3.52807835D-03 Quartic linear search produced a step of 0.09830. Iteration 1 RMS(Cart)= 0.01549701 RMS(Int)= 0.00041669 Iteration 2 RMS(Cart)= 0.00046368 RMS(Int)= 0.00014049 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87828 -0.00016 0.00218 -0.00261 -0.00044 2.87784 R2 2.93331 0.00028 0.00187 0.00118 0.00309 2.93640 R3 2.92796 0.00100 0.00167 0.00346 0.00511 2.93308 R4 2.06741 -0.00023 -0.00417 0.00101 -0.00317 2.06425 R5 2.53697 0.00052 0.00043 -0.00076 -0.00036 2.53660 R6 2.84020 -0.00147 0.00042 -0.00515 -0.00473 2.83547 R7 2.87202 -0.00185 0.00193 -0.00852 -0.00661 2.86541 R8 2.05376 0.00009 -0.00287 0.00152 -0.00135 2.05241 R9 2.93211 0.00070 0.00184 0.00216 0.00403 2.93614 R10 2.92710 0.00156 0.00161 0.00584 0.00743 2.93453 R11 2.06598 -0.00036 -0.00438 0.00066 -0.00372 2.06226 R12 2.94040 -0.00030 0.00202 -0.00027 0.00185 2.94226 R13 2.06922 -0.00040 -0.00400 0.00037 -0.00363 2.06559 R14 2.07656 -0.00095 -0.00319 -0.00187 -0.00506 2.07150 R15 2.07011 -0.00047 -0.00392 0.00010 -0.00382 2.06629 R16 2.07586 -0.00085 -0.00326 -0.00149 -0.00475 2.07112 R17 2.91404 0.00199 0.00106 0.00337 0.00437 2.91841 R18 2.87983 -0.00091 0.00186 -0.00495 -0.00318 2.87665 R19 2.07693 -0.00135 -0.00329 -0.00320 -0.00650 2.07043 R20 2.88038 -0.00080 0.00190 -0.00496 -0.00296 2.87742 R21 2.07663 -0.00131 -0.00332 -0.00304 -0.00636 2.07028 R22 2.60214 0.00704 0.00268 0.01580 0.01851 2.62066 R23 2.26926 -0.00259 -0.00206 -0.00206 -0.00411 2.26515 R24 2.60461 0.00774 0.00293 0.01733 0.02020 2.62481 R25 2.26763 -0.00293 -0.00221 -0.00237 -0.00459 2.26304 R26 2.07491 -0.00011 -0.00285 0.00087 -0.00198 2.07293 R27 2.07673 -0.00019 -0.00267 0.00050 -0.00217 2.07457 R28 2.06920 -0.00013 -0.00345 0.00104 -0.00241 2.06679 A1 1.88902 -0.00005 0.00243 0.00256 0.00500 1.89401 A2 1.88549 -0.00005 0.00166 -0.00061 0.00108 1.88657 A3 1.94983 0.00058 -0.00014 0.00553 0.00535 1.95518 A4 1.86817 0.00027 -0.00155 -0.00087 -0.00255 1.86561 A5 1.94416 -0.00019 -0.00008 -0.00058 -0.00070 1.94346 A6 1.92427 -0.00056 -0.00219 -0.00616 -0.00832 1.91595 A7 1.97607 -0.00005 -0.00180 0.00016 -0.00164 1.97443 A8 2.10551 -0.00055 0.00007 -0.00220 -0.00213 2.10338 A9 2.20160 0.00059 0.00173 0.00204 0.00376 2.20536 A10 2.01225 0.00037 0.00048 0.00100 0.00148 2.01373 A11 2.15095 0.00036 -0.00055 0.00334 0.00278 2.15373 A12 2.11998 -0.00073 0.00007 -0.00434 -0.00427 2.11572 A13 1.88463 0.00007 0.00218 0.00232 0.00452 1.88915 A14 1.88024 0.00016 0.00137 0.00474 0.00617 1.88641 A15 1.95798 0.00026 0.00103 0.00131 0.00230 1.96028 A16 1.86700 -0.00004 -0.00179 -0.00530 -0.00726 1.85974 A17 1.94525 -0.00003 -0.00034 0.00108 0.00068 1.94593 A18 1.92514 -0.00042 -0.00235 -0.00421 -0.00655 1.91858 A19 1.90874 0.00015 -0.00097 -0.00072 -0.00174 1.90701 A20 1.90276 -0.00003 -0.00074 0.00110 0.00037 1.90313 A21 1.92103 -0.00034 0.00047 -0.00541 -0.00493 1.91609 A22 1.93621 -0.00024 0.00119 -0.00124 -0.00003 1.93617 A23 1.93633 0.00007 0.00046 -0.00120 -0.00076 1.93557 A24 1.85811 0.00038 -0.00038 0.00759 0.00720 1.86532 A25 1.91381 0.00003 -0.00070 -0.00042 -0.00114 1.91267 A26 1.90218 0.00011 -0.00065 0.00028 -0.00037 1.90182 A27 1.91694 -0.00043 0.00007 -0.00487 -0.00480 1.91214 A28 1.93689 -0.00029 0.00125 -0.00245 -0.00120 1.93569 A29 1.93609 0.00025 0.00053 0.00044 0.00096 1.93705 A30 1.85698 0.00034 -0.00050 0.00713 0.00662 1.86361 A31 1.91434 -0.00048 -0.00080 -0.00185 -0.00268 1.91166 A32 1.97902 -0.00167 0.00017 -0.00910 -0.00861 1.97042 A33 1.92961 0.00038 -0.00011 -0.00694 -0.00711 1.92249 A34 1.81234 0.00203 -0.00019 0.00909 0.00852 1.82087 A35 1.95262 0.00000 0.00086 0.00822 0.00918 1.96180 A36 1.87344 -0.00020 0.00013 0.00178 0.00180 1.87524 A37 1.91904 -0.00037 -0.00049 -0.00140 -0.00188 1.91715 A38 1.97879 -0.00167 0.00017 -0.01186 -0.01157 1.96721 A39 1.92336 0.00021 -0.00063 -0.00585 -0.00651 1.91685 A40 1.81164 0.00195 -0.00030 0.00797 0.00742 1.81906 A41 1.95339 0.00005 0.00095 0.00901 0.00997 1.96337 A42 1.87553 -0.00011 0.00039 0.00314 0.00349 1.87902 A43 1.92271 -0.00199 0.00218 -0.00895 -0.00732 1.91539 A44 2.23901 0.00102 0.00375 0.00238 0.00640 2.24541 A45 2.12144 0.00097 -0.00592 0.00654 0.00089 2.12233 A46 1.93659 0.00036 -0.00281 0.01456 0.01071 1.94730 A47 1.92199 -0.00216 0.00211 -0.00893 -0.00767 1.91433 A48 2.24050 0.00123 0.00390 0.00288 0.00718 2.24768 A49 2.12069 0.00093 -0.00600 0.00602 0.00042 2.12110 A50 1.93543 -0.00003 0.00146 -0.00140 0.00006 1.93549 A51 1.94021 0.00007 0.00208 -0.00103 0.00105 1.94126 A52 1.94636 -0.00034 -0.00072 -0.00102 -0.00173 1.94463 A53 1.86697 -0.00033 -0.00285 -0.00275 -0.00560 1.86136 A54 1.88757 0.00036 0.00019 0.00333 0.00352 1.89109 A55 1.88433 0.00029 -0.00033 0.00301 0.00268 1.88700 D1 1.01063 -0.00017 0.00021 -0.00008 0.00012 1.01075 D2 -2.13249 -0.00007 0.00018 -0.00371 -0.00355 -2.13604 D3 -1.00649 -0.00042 -0.00004 -0.00007 -0.00005 -1.00654 D4 2.13357 -0.00033 -0.00007 -0.00370 -0.00371 2.12985 D5 -3.12588 -0.00006 0.00166 0.00455 0.00625 -3.11963 D6 0.01417 0.00003 0.00163 0.00092 0.00258 0.01676 D7 -0.96954 0.00036 -0.00047 0.00608 0.00562 -0.96392 D8 1.15382 0.00009 0.00022 0.00297 0.00320 1.15702 D9 -3.10135 0.00031 -0.00071 0.00896 0.00826 -3.09309 D10 1.05886 0.00041 0.00190 0.00620 0.00807 1.06693 D11 -3.10097 0.00014 0.00259 0.00309 0.00566 -3.09532 D12 -1.07295 0.00036 0.00166 0.00908 0.01071 -1.06224 D13 -3.11964 -0.00021 -0.00187 -0.00224 -0.00410 -3.12375 D14 -0.99629 -0.00049 -0.00118 -0.00535 -0.00652 -1.00281 D15 1.03173 -0.00026 -0.00211 0.00065 -0.00146 1.03027 D16 0.96780 0.00000 0.00117 0.00776 0.00890 0.97670 D17 -1.05122 -0.00117 0.00176 0.00596 0.00790 -1.04332 D18 3.12909 -0.00005 0.00160 0.01421 0.01578 -3.13832 D19 -1.06294 -0.00005 -0.00171 0.00554 0.00385 -1.05909 D20 -3.08195 -0.00122 -0.00111 0.00374 0.00284 -3.07911 D21 1.09836 -0.00010 -0.00127 0.01198 0.01072 1.10908 D22 3.10295 0.00034 0.00072 0.01037 0.01104 3.11399 D23 1.08393 -0.00083 0.00132 0.00857 0.01004 1.09397 D24 -1.01894 0.00029 0.00116 0.01682 0.01792 -1.00102 D25 -0.00003 -0.00001 -0.00039 -0.00323 -0.00361 -0.00364 D26 3.14008 0.00021 -0.00001 0.00021 0.00018 3.14026 D27 -3.13999 -0.00011 -0.00036 0.00064 0.00032 -3.13967 D28 0.00012 0.00011 0.00002 0.00408 0.00411 0.00423 D29 -1.02900 0.00011 0.00051 0.00026 0.00078 -1.02822 D30 1.04563 -0.00028 -0.00077 -0.00476 -0.00552 1.04011 D31 -3.13370 -0.00010 -0.00025 -0.00233 -0.00257 -3.13627 D32 2.11084 0.00021 0.00047 -0.00387 -0.00341 2.10743 D33 -2.09771 -0.00018 -0.00081 -0.00890 -0.00971 -2.10742 D34 0.00614 0.00001 -0.00028 -0.00646 -0.00676 -0.00062 D35 -1.00735 0.00029 0.00058 0.00282 0.00340 -1.00395 D36 1.00345 0.00036 0.00024 0.00022 0.00039 1.00384 D37 3.12551 0.00012 -0.00112 -0.00101 -0.00217 3.12334 D38 2.13570 0.00008 0.00021 -0.00055 -0.00031 2.13539 D39 -2.13669 0.00015 -0.00012 -0.00315 -0.00332 -2.14001 D40 -0.01463 -0.00010 -0.00149 -0.00439 -0.00588 -0.02051 D41 0.94831 -0.00016 -0.00079 0.00217 0.00137 0.94968 D42 -1.17142 0.00005 -0.00118 0.00345 0.00225 -1.16917 D43 3.07975 -0.00020 -0.00056 -0.00328 -0.00385 3.07590 D44 -1.07118 -0.00037 -0.00257 -0.00180 -0.00434 -1.07552 D45 3.09228 -0.00015 -0.00296 -0.00052 -0.00345 3.08882 D46 1.06026 -0.00040 -0.00233 -0.00725 -0.00955 1.05071 D47 3.10635 0.00019 0.00174 0.00610 0.00785 3.11421 D48 0.98663 0.00040 0.00135 0.00738 0.00873 0.99536 D49 -1.04539 0.00015 0.00198 0.00065 0.00263 -1.04276 D50 -0.94830 -0.00007 0.00072 0.00986 0.01066 -0.93765 D51 1.06867 0.00113 0.00006 0.01449 0.01435 1.08302 D52 -3.10966 0.00000 0.00026 0.00546 0.00573 -3.10392 D53 1.07411 0.00007 0.00303 0.01222 0.01527 1.08938 D54 3.09109 0.00127 0.00237 0.01685 0.01896 3.11005 D55 -1.08724 0.00014 0.00257 0.00783 0.01034 -1.07689 D56 -3.09066 -0.00024 0.00000 0.00779 0.00791 -3.08275 D57 -1.07369 0.00096 -0.00066 0.01242 0.01160 -1.06209 D58 1.03117 -0.00017 -0.00046 0.00339 0.00298 1.03416 D59 0.00502 0.00007 0.00015 -0.00504 -0.00489 0.00014 D60 -2.09738 0.00010 0.00062 -0.00354 -0.00292 -2.10030 D61 2.12536 -0.00028 0.00012 -0.01114 -0.01103 2.11433 D62 2.10441 -0.00002 -0.00065 -0.00492 -0.00557 2.09884 D63 0.00201 0.00001 -0.00018 -0.00342 -0.00360 -0.00160 D64 -2.05844 -0.00038 -0.00068 -0.01102 -0.01172 -2.07016 D65 -2.11721 0.00035 -0.00009 0.00299 0.00291 -2.11430 D66 2.06357 0.00038 0.00038 0.00449 0.00488 2.06845 D67 0.00313 -0.00001 -0.00012 -0.00312 -0.00324 -0.00011 D68 -0.00385 -0.00017 -0.00072 -0.01323 -0.01394 -0.01779 D69 2.11827 -0.00120 -0.00095 -0.02335 -0.02429 2.09397 D70 -2.14755 -0.00021 -0.00022 -0.01097 -0.01114 -2.15870 D71 -2.12425 0.00088 -0.00039 -0.00676 -0.00729 -2.13154 D72 -0.00214 -0.00015 -0.00063 -0.01688 -0.01764 -0.01978 D73 2.01523 0.00084 0.00010 -0.00451 -0.00449 2.01073 D74 2.14397 -0.00002 -0.00083 -0.01777 -0.01865 2.12532 D75 -2.01709 -0.00106 -0.00106 -0.02789 -0.02901 -2.04610 D76 0.00027 -0.00007 -0.00034 -0.01551 -0.01586 -0.01559 D77 -2.18443 0.00084 0.00382 0.05520 0.05903 -2.12540 D78 0.95397 0.00045 0.00499 0.04415 0.04922 1.00320 D79 -0.10783 0.00068 0.00282 0.05395 0.05664 -0.05119 D80 3.03057 0.00029 0.00400 0.04291 0.04683 3.07740 D81 1.96243 0.00158 0.00376 0.06858 0.07222 2.03464 D82 -1.18236 0.00119 0.00493 0.05754 0.06241 -1.11995 D83 2.19341 -0.00048 -0.00242 -0.02733 -0.02990 2.16351 D84 -0.93977 -0.00018 -0.00307 -0.02313 -0.02627 -0.96604 D85 0.11170 -0.00039 -0.00172 -0.02447 -0.02622 0.08548 D86 -3.02148 -0.00008 -0.00238 -0.02027 -0.02260 -3.04407 D87 -1.96003 -0.00136 -0.00283 -0.04012 -0.04300 -2.00302 D88 1.18998 -0.00105 -0.00349 -0.03591 -0.03937 1.15061 D89 -0.18961 0.00091 0.00420 0.06044 0.06475 -0.12486 D90 2.94423 0.00063 0.00490 0.05656 0.06147 3.00570 D91 0.18804 -0.00102 -0.00464 -0.07231 -0.07697 0.11108 D92 -2.95061 -0.00067 -0.00582 -0.06214 -0.06801 -3.01863 Item Value Threshold Converged? Maximum Force 0.007741 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.097160 0.001800 NO RMS Displacement 0.015426 0.001200 NO Predicted change in Energy=-7.189519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000976 -0.014403 0.017703 2 6 0 -0.020126 -0.010524 1.540438 3 6 0 1.206874 -0.001960 2.084682 4 6 0 2.356429 -0.002867 1.095885 5 6 0 2.213804 -1.253813 0.185452 6 6 0 0.797695 -1.259379 -0.461676 7 1 0 0.246088 -2.162220 -0.185626 8 1 0 0.865984 -1.252413 -1.555513 9 1 0 2.371811 -2.152626 0.787083 10 1 0 2.995068 -1.244151 -0.583419 11 6 0 2.199471 1.236204 0.173106 12 6 0 0.789335 1.235630 -0.456615 13 6 0 0.165779 2.540095 0.020934 14 8 0 1.104108 3.276484 0.728367 15 6 0 2.272299 2.553390 0.932700 16 8 0 3.152954 2.969955 1.629154 17 8 0 -0.954522 2.936180 -0.136661 18 1 0 0.819217 1.262760 -1.551413 19 1 0 2.993745 1.247879 -0.581473 20 1 0 3.328725 0.022730 1.590783 21 1 0 1.385734 0.003104 3.155933 22 6 0 -1.323209 -0.009421 2.284329 23 1 0 -1.925862 0.867151 2.016517 24 1 0 -1.924624 -0.893021 2.033838 25 1 0 -1.165307 -0.001137 3.366536 26 1 0 -1.005762 0.000867 -0.405945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522886 0.000000 3 C 2.393062 1.342313 0.000000 4 C 2.590515 2.417788 1.516311 0.000000 5 C 2.541828 2.893475 2.487594 1.553736 0.000000 6 C 1.553877 2.497385 2.869228 2.536625 1.556975 7 H 2.171300 2.771275 3.277824 3.280033 2.198820 8 H 2.180807 3.451433 3.864047 3.288267 2.201722 9 H 3.284023 3.298107 2.768792 2.171879 1.093065 10 H 3.292145 3.888958 3.443754 2.183737 1.096188 11 C 2.534077 2.889730 2.484436 1.552885 2.490089 12 C 1.552118 2.489246 2.857299 2.529805 2.939165 13 C 2.559810 2.974746 3.435837 3.524361 4.314535 14 O 3.542863 3.567602 3.549415 3.529521 4.695719 15 C 3.548195 3.492594 2.998668 2.562842 3.880284 16 O 4.630133 4.354258 3.581482 3.123540 4.561414 17 O 3.105276 3.516933 4.270675 4.595602 5.262897 18 H 2.182382 3.447505 3.869236 3.312555 3.360761 19 H 3.302882 3.894804 3.444327 2.187251 2.730375 20 H 3.681015 3.349395 2.178715 1.091302 2.201719 21 H 3.430210 2.141600 1.086091 2.277297 3.330060 22 C 2.625087 1.500467 2.537959 3.866805 4.297006 23 H 2.912919 2.151464 3.251774 4.465704 4.998813 24 H 2.923132 2.156236 3.256202 4.472085 4.546788 25 H 3.546135 2.155496 2.696366 4.190285 4.806962 26 H 1.092352 2.181746 3.331515 3.682368 3.505650 6 7 8 9 10 6 C 0.000000 7 H 1.093433 0.000000 8 H 1.095989 1.757444 0.000000 9 H 2.198893 2.337724 2.926714 0.000000 10 H 2.200795 2.925402 2.340520 1.758423 0.000000 11 C 2.931870 3.936201 3.310518 3.448309 2.712465 12 C 2.495029 3.451657 2.720995 3.940977 3.321243 13 C 3.881783 4.707535 4.166364 5.241679 4.763469 14 O 4.699377 5.581315 5.077767 5.575460 5.072736 15 C 4.319254 5.252920 4.759524 4.709321 4.152389 16 O 5.273148 6.171104 5.762008 5.249773 4.762258 17 O 4.558357 5.238086 4.782436 6.149288 5.768364 18 H 2.747577 3.731533 2.515611 4.420857 3.457737 19 H 3.335166 4.397168 3.424556 3.717955 2.492032 20 H 3.501786 4.175199 4.194074 2.508743 2.538398 21 H 3.876435 4.141671 4.903487 3.351264 4.257740 22 C 3.687977 3.632894 4.591512 4.526395 5.328795 23 H 4.252216 4.329421 5.004633 5.394493 5.952547 24 H 3.711176 3.353934 4.560712 4.647618 5.583609 25 H 4.482383 4.390920 5.469772 4.877878 5.869919 26 H 2.200860 2.508907 2.528962 4.179575 4.193830 11 12 13 14 15 11 C 0.000000 12 C 1.544355 0.000000 13 C 2.420577 1.522664 0.000000 14 O 2.381361 2.380829 1.386791 0.000000 15 C 1.522257 2.421956 2.295413 1.388987 0.000000 16 O 2.456644 3.597918 3.419702 2.259015 1.197551 17 O 3.596324 2.456680 1.198663 2.258769 3.420882 18 H 2.209022 1.095542 2.128578 3.055101 3.154044 19 H 1.095626 2.207977 3.167034 3.066210 2.125456 20 H 2.181178 3.480153 4.336563 4.034798 2.820169 21 H 3.328657 3.863329 4.213410 4.085022 3.497530 22 C 4.291634 3.677740 3.720225 4.371506 4.617638 23 H 4.533513 3.691132 3.340069 4.079821 4.652163 24 H 5.000408 4.254301 4.495314 5.316224 5.541156 25 H 4.801119 4.468412 4.407120 4.780479 4.926084 26 H 3.483515 2.179353 2.828854 4.058063 4.364977 16 17 18 19 20 16 O 0.000000 17 O 4.471085 0.000000 18 H 4.298471 2.819221 0.000000 19 H 2.806736 4.317062 2.381087 0.000000 20 H 2.952712 5.460628 4.208171 2.516327 0.000000 21 H 3.775755 4.992084 4.905790 4.254805 2.495054 22 C 5.416823 3.830625 4.573987 5.331953 4.703460 23 H 5.510555 3.140153 4.519081 5.576472 5.339006 24 H 6.392820 4.507210 5.003007 5.967717 5.350941 25 H 5.522070 4.576533 5.451789 5.868946 4.832204 26 H 5.500185 2.948084 2.497002 4.193077 4.772335 21 22 23 24 25 21 H 0.000000 22 C 2.845737 0.000000 23 H 3.607147 1.096947 0.000000 24 H 3.608407 1.097813 1.760257 0.000000 25 H 2.559723 1.093698 1.776210 1.774290 0.000000 26 H 4.290248 2.708959 2.732280 2.756063 3.775855 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.181490 0.716433 -0.681393 2 6 0 -1.191552 0.742889 0.841230 3 6 0 -0.902907 -0.447116 1.391115 4 6 0 -0.632352 -1.569027 0.407592 5 6 0 -1.877022 -1.722345 -0.509678 6 6 0 -2.205841 -0.347996 -1.163294 7 1 0 -3.213314 -0.019043 -0.894253 8 1 0 -2.176849 -0.416439 -2.256760 9 1 0 -2.718527 -2.081789 0.088203 10 1 0 -1.682577 -2.482765 -1.274910 11 6 0 0.542328 -1.133035 -0.509735 12 6 0 0.219645 0.236713 -1.145893 13 6 0 1.341895 1.146408 -0.664735 14 8 0 2.270994 0.405986 0.050626 15 6 0 1.836205 -0.897001 0.256710 16 8 0 2.440879 -1.655252 0.959242 17 8 0 1.469321 2.327389 -0.825485 18 1 0 0.259386 0.210294 -2.240396 19 1 0 0.741655 -1.905600 -1.260607 20 1 0 -0.385698 -2.507451 0.907053 21 1 0 -0.862955 -0.616426 2.463184 22 6 0 -1.495950 2.013407 1.579150 23 1 0 -0.780790 2.801423 1.312937 24 1 0 -2.493114 2.393526 1.321531 25 1 0 -1.457772 1.865268 2.662096 26 1 0 -1.396761 1.698046 -1.109560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9746694 0.7628081 0.6029689 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 945.8747142545 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 8.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.001041 -0.001321 -0.009724 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.079554270 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000306328 -0.000747240 0.001757460 2 6 -0.000031377 -0.000196895 -0.000639616 3 6 0.000471508 -0.000060351 -0.001470486 4 6 -0.001998087 -0.000760199 0.001518336 5 6 -0.000537710 0.000345075 -0.000318408 6 6 0.000337536 0.000407281 0.000594238 7 1 -0.000275642 -0.000663317 0.000299840 8 1 0.000088539 0.000177828 -0.000590778 9 1 -0.000119384 -0.000617041 0.000479425 10 1 0.000433170 0.000152072 -0.000396934 11 6 -0.001663785 0.002669857 -0.002063684 12 6 0.002230538 0.001561589 0.000593173 13 6 -0.000293577 -0.001603326 -0.000608985 14 8 -0.001535222 0.001945615 0.002302927 15 6 0.000802937 -0.002332719 0.000466594 16 8 0.000157643 0.000511403 -0.001171307 17 8 0.000534182 0.000270599 -0.000536156 18 1 -0.000163481 -0.000356665 -0.000666377 19 1 0.000776245 -0.000871407 -0.000008529 20 1 0.000944391 0.000133676 0.000290252 21 1 0.000194746 -0.000030851 0.000611966 22 6 0.000638470 -0.000043353 -0.000236368 23 1 -0.000275676 0.000569656 -0.000163909 24 1 -0.000268253 -0.000507458 -0.000236931 25 1 -0.000005480 0.000005992 0.000662374 26 1 -0.000748559 0.000040183 -0.000468118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669857 RMS 0.000929929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558947 RMS 0.000377522 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.90D-04 DEPred=-7.19D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4853D-01 6.9905D-01 Trust test= 1.24D+00 RLast= 2.33D-01 DXMaxT set to 6.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00560 0.00714 0.00760 0.00937 Eigenvalues --- 0.01125 0.01204 0.01661 0.01679 0.01956 Eigenvalues --- 0.02764 0.03070 0.03664 0.04170 0.04428 Eigenvalues --- 0.04512 0.04826 0.04926 0.04935 0.05024 Eigenvalues --- 0.05482 0.05756 0.06487 0.07128 0.07257 Eigenvalues --- 0.07456 0.07725 0.07783 0.08023 0.08142 Eigenvalues --- 0.08783 0.09369 0.10490 0.12145 0.15988 Eigenvalues --- 0.16000 0.16018 0.16072 0.16461 0.19050 Eigenvalues --- 0.21757 0.24526 0.24655 0.24991 0.24999 Eigenvalues --- 0.26147 0.26336 0.27028 0.27478 0.28359 Eigenvalues --- 0.28805 0.29612 0.30710 0.31074 0.31891 Eigenvalues --- 0.31894 0.31918 0.31922 0.31941 0.31967 Eigenvalues --- 0.31991 0.32185 0.32236 0.32248 0.32564 Eigenvalues --- 0.33343 0.36787 0.45581 0.50705 0.51183 Eigenvalues --- 0.98015 0.99062 RFO step: Lambda=-3.06339051D-04 EMin= 3.50765728D-03 Quartic linear search produced a step of 0.39709. Iteration 1 RMS(Cart)= 0.01294566 RMS(Int)= 0.00037588 Iteration 2 RMS(Cart)= 0.00044375 RMS(Int)= 0.00010114 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 -0.00070 -0.00018 -0.00261 -0.00278 2.87506 R2 2.93640 -0.00010 0.00123 -0.00048 0.00077 2.93717 R3 2.93308 0.00120 0.00203 0.00518 0.00718 2.94026 R4 2.06425 0.00087 -0.00126 0.00317 0.00191 2.06615 R5 2.53660 -0.00007 -0.00014 -0.00032 -0.00046 2.53615 R6 2.83547 -0.00006 -0.00188 0.00069 -0.00119 2.83428 R7 2.86541 -0.00102 -0.00262 -0.00302 -0.00564 2.85977 R8 2.05241 0.00063 -0.00054 0.00205 0.00151 2.05393 R9 2.93614 0.00010 0.00160 0.00054 0.00216 2.93830 R10 2.93453 0.00137 0.00295 0.00591 0.00883 2.94336 R11 2.06226 0.00097 -0.00148 0.00364 0.00216 2.06443 R12 2.94226 -0.00046 0.00074 -0.00153 -0.00073 2.94152 R13 2.06559 0.00075 -0.00144 0.00278 0.00134 2.06693 R14 2.07150 0.00059 -0.00201 0.00254 0.00053 2.07203 R15 2.06629 0.00076 -0.00152 0.00288 0.00137 2.06766 R16 2.07112 0.00060 -0.00188 0.00251 0.00063 2.07175 R17 2.91841 -0.00156 0.00174 -0.00853 -0.00685 2.91156 R18 2.87665 -0.00050 -0.00126 -0.00129 -0.00256 2.87409 R19 2.07043 0.00056 -0.00258 0.00267 0.00009 2.07052 R20 2.87742 -0.00035 -0.00118 -0.00070 -0.00186 2.87556 R21 2.07028 0.00065 -0.00253 0.00302 0.00049 2.07077 R22 2.62066 0.00093 0.00735 0.00025 0.00758 2.62824 R23 2.26515 -0.00034 -0.00163 -0.00032 -0.00196 2.26319 R24 2.62481 0.00148 0.00802 0.00149 0.00949 2.63429 R25 2.26304 -0.00038 -0.00182 -0.00034 -0.00216 2.26088 R26 2.07293 0.00065 -0.00079 0.00232 0.00153 2.07446 R27 2.07457 0.00060 -0.00086 0.00221 0.00135 2.07592 R28 2.06679 0.00066 -0.00096 0.00228 0.00133 2.06811 A1 1.89401 -0.00004 0.00199 -0.00053 0.00147 1.89548 A2 1.88657 0.00003 0.00043 0.00155 0.00198 1.88855 A3 1.95518 0.00008 0.00213 -0.00043 0.00168 1.95686 A4 1.86561 0.00007 -0.00101 0.00080 -0.00028 1.86533 A5 1.94346 -0.00008 -0.00028 -0.00074 -0.00102 1.94244 A6 1.91595 -0.00005 -0.00330 -0.00052 -0.00380 1.91215 A7 1.97443 -0.00008 -0.00065 -0.00117 -0.00182 1.97261 A8 2.10338 -0.00002 -0.00085 0.00055 -0.00030 2.10308 A9 2.20536 0.00010 0.00149 0.00062 0.00210 2.20747 A10 2.01373 0.00010 0.00059 -0.00026 0.00033 2.01407 A11 2.15373 0.00005 0.00111 0.00024 0.00134 2.15508 A12 2.11572 -0.00015 -0.00169 0.00002 -0.00168 2.11404 A13 1.88915 -0.00005 0.00180 -0.00076 0.00105 1.89019 A14 1.88641 0.00006 0.00245 0.00213 0.00459 1.89100 A15 1.96028 0.00007 0.00092 0.00093 0.00184 1.96212 A16 1.85974 0.00003 -0.00288 0.00081 -0.00214 1.85760 A17 1.94593 -0.00003 0.00027 -0.00114 -0.00087 1.94506 A18 1.91858 -0.00007 -0.00260 -0.00187 -0.00446 1.91413 A19 1.90701 -0.00007 -0.00069 -0.00086 -0.00156 1.90545 A20 1.90313 0.00007 0.00015 -0.00010 0.00004 1.90318 A21 1.91609 -0.00005 -0.00196 0.00047 -0.00148 1.91462 A22 1.93617 -0.00007 -0.00001 -0.00181 -0.00181 1.93436 A23 1.93557 0.00005 -0.00030 0.00138 0.00107 1.93663 A24 1.86532 0.00008 0.00286 0.00095 0.00381 1.86913 A25 1.91267 -0.00002 -0.00045 -0.00089 -0.00135 1.91132 A26 1.90182 0.00009 -0.00015 0.00113 0.00099 1.90281 A27 1.91214 -0.00008 -0.00191 -0.00026 -0.00217 1.90997 A28 1.93569 -0.00004 -0.00048 -0.00031 -0.00078 1.93491 A29 1.93705 -0.00002 0.00038 -0.00024 0.00013 1.93718 A30 1.86361 0.00007 0.00263 0.00064 0.00327 1.86688 A31 1.91166 -0.00008 -0.00106 -0.00146 -0.00253 1.90913 A32 1.97042 -0.00043 -0.00342 -0.00349 -0.00671 1.96371 A33 1.92249 -0.00011 -0.00282 -0.00486 -0.00769 1.91480 A34 1.82087 0.00028 0.00338 -0.00032 0.00283 1.82370 A35 1.96180 0.00007 0.00364 0.00330 0.00693 1.96874 A36 1.87524 0.00028 0.00071 0.00728 0.00789 1.88313 A37 1.91715 0.00006 -0.00075 0.00088 0.00016 1.91731 A38 1.96721 -0.00045 -0.00460 -0.00375 -0.00824 1.95897 A39 1.91685 0.00001 -0.00259 -0.00078 -0.00337 1.91348 A40 1.81906 0.00028 0.00295 -0.00008 0.00268 1.82174 A41 1.96337 -0.00008 0.00396 -0.00037 0.00356 1.96693 A42 1.87902 0.00017 0.00139 0.00411 0.00547 1.88449 A43 1.91539 0.00054 -0.00291 0.00537 0.00198 1.91737 A44 2.24541 -0.00018 0.00254 -0.00129 0.00143 2.24684 A45 2.12233 -0.00036 0.00035 -0.00389 -0.00336 2.11896 A46 1.94730 -0.00150 0.00425 -0.00787 -0.00436 1.94294 A47 1.91433 0.00046 -0.00304 0.00529 0.00152 1.91585 A48 2.24768 -0.00009 0.00285 -0.00093 0.00190 2.24958 A49 2.12110 -0.00036 0.00017 -0.00385 -0.00370 2.11741 A50 1.93549 -0.00013 0.00003 -0.00087 -0.00085 1.93465 A51 1.94126 -0.00016 0.00042 -0.00099 -0.00057 1.94069 A52 1.94463 0.00019 -0.00069 0.00195 0.00126 1.94589 A53 1.86136 0.00010 -0.00222 0.00083 -0.00140 1.85996 A54 1.89109 -0.00003 0.00140 -0.00087 0.00053 1.89162 A55 1.88700 0.00002 0.00106 -0.00008 0.00098 1.88798 D1 1.01075 0.00009 0.00005 0.00228 0.00231 1.01307 D2 -2.13604 0.00006 -0.00141 0.00131 -0.00011 -2.13615 D3 -1.00654 0.00002 -0.00002 0.00080 0.00083 -1.00571 D4 2.12985 -0.00001 -0.00148 -0.00017 -0.00160 2.12826 D5 -3.11963 0.00001 0.00248 0.00068 0.00319 -3.11645 D6 0.01676 -0.00002 0.00103 -0.00029 0.00076 0.01752 D7 -0.96392 -0.00007 0.00223 -0.00244 -0.00020 -0.96411 D8 1.15702 -0.00008 0.00127 -0.00266 -0.00138 1.15564 D9 -3.09309 0.00002 0.00328 -0.00140 0.00189 -3.09119 D10 1.06693 -0.00002 0.00321 -0.00047 0.00272 1.06965 D11 -3.09532 -0.00003 0.00225 -0.00070 0.00153 -3.09378 D12 -1.06224 0.00006 0.00425 0.00057 0.00481 -1.05743 D13 -3.12375 -0.00008 -0.00163 -0.00104 -0.00267 -3.12641 D14 -1.00281 -0.00009 -0.00259 -0.00126 -0.00385 -1.00666 D15 1.03027 0.00000 -0.00058 0.00000 -0.00057 1.02969 D16 0.97670 -0.00003 0.00353 0.00004 0.00356 0.98026 D17 -1.04332 -0.00015 0.00314 0.00184 0.00509 -1.03823 D18 -3.13832 -0.00008 0.00627 -0.00036 0.00587 -3.13245 D19 -1.05909 -0.00003 0.00153 -0.00054 0.00100 -1.05809 D20 -3.07911 -0.00015 0.00113 0.00126 0.00252 -3.07659 D21 1.10908 -0.00008 0.00426 -0.00094 0.00330 1.11238 D22 3.11399 0.00005 0.00438 0.00018 0.00454 3.11853 D23 1.09397 -0.00007 0.00399 0.00198 0.00607 1.10004 D24 -1.00102 0.00000 0.00712 -0.00023 0.00685 -0.99418 D25 -0.00364 0.00003 -0.00143 0.00016 -0.00127 -0.00492 D26 3.14026 -0.00001 0.00007 -0.00004 0.00002 3.14028 D27 -3.13967 0.00006 0.00013 0.00119 0.00134 -3.13834 D28 0.00423 0.00002 0.00163 0.00099 0.00263 0.00686 D29 -1.02822 0.00000 0.00031 -0.00373 -0.00342 -1.03164 D30 1.04011 -0.00005 -0.00219 -0.00390 -0.00608 1.03403 D31 -3.13627 0.00000 -0.00102 -0.00335 -0.00436 -3.14063 D32 2.10743 -0.00003 -0.00136 -0.00484 -0.00621 2.10122 D33 -2.10742 -0.00009 -0.00386 -0.00501 -0.00887 -2.11629 D34 -0.00062 -0.00003 -0.00268 -0.00446 -0.00715 -0.00777 D35 -1.00395 -0.00008 0.00135 -0.00191 -0.00055 -1.00450 D36 1.00384 -0.00004 0.00015 -0.00024 -0.00014 1.00370 D37 3.12334 -0.00005 -0.00086 -0.00055 -0.00143 3.12191 D38 2.13539 -0.00005 -0.00012 -0.00171 -0.00181 2.13357 D39 -2.14001 0.00000 -0.00132 -0.00005 -0.00140 -2.14141 D40 -0.02051 -0.00001 -0.00234 -0.00035 -0.00268 -0.02320 D41 0.94968 0.00003 0.00054 0.00134 0.00188 0.95156 D42 -1.16917 0.00011 0.00089 0.00416 0.00504 -1.16413 D43 3.07590 0.00001 -0.00153 0.00280 0.00126 3.07717 D44 -1.07552 -0.00003 -0.00172 -0.00118 -0.00287 -1.07839 D45 3.08882 0.00005 -0.00137 0.00163 0.00028 3.08910 D46 1.05071 -0.00005 -0.00379 0.00028 -0.00349 1.04721 D47 3.11421 0.00006 0.00312 0.00124 0.00436 3.11857 D48 0.99536 0.00014 0.00347 0.00405 0.00752 1.00288 D49 -1.04276 0.00003 0.00105 0.00270 0.00374 -1.03901 D50 -0.93765 0.00004 0.00423 0.00033 0.00461 -0.93304 D51 1.08302 0.00008 0.00570 -0.00308 0.00252 1.08554 D52 -3.10392 0.00007 0.00228 0.00046 0.00277 -3.10116 D53 1.08938 0.00003 0.00606 0.00092 0.00699 1.09637 D54 3.11005 0.00007 0.00753 -0.00249 0.00490 3.11495 D55 -1.07689 0.00006 0.00411 0.00104 0.00515 -1.07175 D56 -3.08275 -0.00003 0.00314 -0.00102 0.00217 -3.08058 D57 -1.06209 0.00001 0.00461 -0.00443 0.00009 -1.06200 D58 1.03416 0.00000 0.00118 -0.00089 0.00033 1.03449 D59 0.00014 0.00004 -0.00194 0.00047 -0.00146 -0.00132 D60 -2.10030 -0.00003 -0.00116 -0.00016 -0.00132 -2.10161 D61 2.11433 -0.00009 -0.00438 -0.00061 -0.00499 2.10934 D62 2.09884 0.00003 -0.00221 -0.00134 -0.00355 2.09529 D63 -0.00160 -0.00004 -0.00143 -0.00198 -0.00341 -0.00500 D64 -2.07016 -0.00009 -0.00465 -0.00242 -0.00708 -2.07723 D65 -2.11430 0.00012 0.00116 -0.00043 0.00073 -2.11357 D66 2.06845 0.00005 0.00194 -0.00107 0.00087 2.06932 D67 -0.00011 0.00000 -0.00128 -0.00151 -0.00280 -0.00291 D68 -0.01779 -0.00001 -0.00554 -0.00018 -0.00570 -0.02349 D69 2.09397 -0.00035 -0.00965 -0.00420 -0.01381 2.08017 D70 -2.15870 -0.00002 -0.00443 0.00045 -0.00395 -2.16265 D71 -2.13154 0.00038 -0.00289 0.00486 0.00189 -2.12966 D72 -0.01978 0.00004 -0.00701 0.00084 -0.00622 -0.02600 D73 2.01073 0.00037 -0.00178 0.00549 0.00363 2.01437 D74 2.12532 -0.00015 -0.00741 -0.00519 -0.01262 2.11270 D75 -2.04610 -0.00049 -0.01152 -0.00921 -0.02073 -2.06683 D76 -0.01559 -0.00016 -0.00630 -0.00456 -0.01087 -0.02646 D77 -2.12540 0.00032 0.02344 0.01354 0.03705 -2.08835 D78 1.00320 0.00050 0.01955 0.05909 0.07873 1.08192 D79 -0.05119 0.00017 0.02249 0.00976 0.03226 -0.01893 D80 3.07740 0.00036 0.01860 0.05531 0.07394 -3.13185 D81 2.03464 0.00053 0.02868 0.01682 0.04550 2.08014 D82 -1.11995 0.00072 0.02478 0.06237 0.08718 -1.03277 D83 2.16351 -0.00021 -0.01187 -0.01202 -0.02405 2.13946 D84 -0.96604 -0.00022 -0.01043 -0.03046 -0.04097 -1.00701 D85 0.08548 -0.00022 -0.01041 -0.01107 -0.02159 0.06389 D86 -3.04407 -0.00023 -0.00897 -0.02951 -0.03851 -3.08258 D87 -2.00302 -0.00036 -0.01707 -0.01255 -0.02971 -2.03273 D88 1.15061 -0.00037 -0.01563 -0.03098 -0.04663 1.10398 D89 -0.12486 0.00050 0.02571 0.01901 0.04472 -0.08014 D90 3.00570 0.00051 0.02441 0.03593 0.06022 3.06591 D91 0.11108 -0.00047 -0.03056 -0.01843 -0.04893 0.06215 D92 -3.01863 -0.00064 -0.02701 -0.06010 -0.08695 -3.10557 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.103876 0.001800 NO RMS Displacement 0.012917 0.001200 NO Predicted change in Energy=-2.632752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001884 -0.015179 0.020356 2 6 0 -0.022239 -0.013327 1.541580 3 6 0 1.204425 -0.003142 2.085957 4 6 0 2.352231 -0.002339 1.099706 5 6 0 2.213505 -1.254285 0.188094 6 6 0 0.798897 -1.259562 -0.461383 7 1 0 0.247696 -2.164139 -0.187347 8 1 0 0.868960 -1.246752 -1.555388 9 1 0 2.368031 -2.153689 0.791033 10 1 0 2.997131 -1.241787 -0.578731 11 6 0 2.199400 1.238376 0.170587 12 6 0 0.791316 1.238563 -0.454838 13 6 0 0.161327 2.534940 0.033047 14 8 0 1.088637 3.262106 0.771736 15 6 0 2.276584 2.551132 0.934692 16 8 0 3.184732 2.995773 1.574185 17 8 0 -0.949472 2.943578 -0.149860 18 1 0 0.815128 1.265408 -1.550054 19 1 0 2.997449 1.238374 -0.580157 20 1 0 3.326139 0.025984 1.593811 21 1 0 1.384656 0.000871 3.157794 22 6 0 -1.326484 -0.012530 2.282159 23 1 0 -1.926349 0.867458 2.015966 24 1 0 -1.930374 -0.893082 2.023881 25 1 0 -1.172330 -0.010217 3.365644 26 1 0 -1.004195 0.001962 -0.407373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521416 0.000000 3 C 2.390180 1.342071 0.000000 4 C 2.586366 2.415259 1.513324 0.000000 5 C 2.540627 2.893173 2.487064 1.554880 0.000000 6 C 1.554282 2.497845 2.869144 2.535834 1.556587 7 H 2.172923 2.772733 3.279200 3.280084 2.198452 8 H 2.179808 3.450620 3.862447 3.286058 2.201723 9 H 3.281131 3.295126 2.766886 2.173439 1.093774 10 H 3.291653 3.888628 3.442179 2.183867 1.096470 11 C 2.534373 2.895179 2.489977 1.557560 2.492762 12 C 1.555918 2.492947 2.857994 2.528418 2.941135 13 C 2.555130 2.966991 3.427004 3.517898 4.312042 14 O 3.533582 3.543327 3.521708 3.515797 4.690816 15 C 3.549115 3.497048 2.999875 2.559915 3.878477 16 O 4.648735 4.397773 3.630016 3.147517 4.574661 17 O 3.112602 3.530441 4.280340 4.597943 5.266943 18 H 2.183451 3.448847 3.870576 3.315282 3.365334 19 H 3.302336 3.897055 3.444483 2.185776 2.723624 20 H 3.678061 3.349016 2.178240 1.092447 2.202972 21 H 3.428678 2.142826 1.086891 2.274189 3.328892 22 C 2.623036 1.499838 2.538520 3.864097 4.296346 23 H 2.911972 2.150920 3.250321 4.461201 4.998129 24 H 2.918637 2.155820 3.259265 4.470819 4.546681 25 H 3.545385 2.156369 2.699372 4.190115 4.807120 26 H 1.093361 2.182404 3.330874 3.679252 3.505185 6 7 8 9 10 6 C 0.000000 7 H 1.094156 0.000000 8 H 1.096320 1.760427 0.000000 9 H 2.197770 2.335199 2.928385 0.000000 10 H 2.201436 2.926313 2.341579 1.761700 0.000000 11 C 2.932659 3.938829 3.305286 3.452462 2.710914 12 C 2.498145 3.456220 2.719196 3.942790 3.321611 13 C 3.879330 4.705038 4.162339 5.237111 4.762323 14 O 4.695744 5.574151 5.078736 5.564895 5.074560 15 C 4.319024 5.254439 4.754558 4.707902 4.146790 16 O 5.286173 6.193050 5.758129 5.272313 4.756800 17 O 4.562918 5.246274 4.779233 6.154123 5.768611 18 H 2.749717 3.733731 2.512743 4.425203 3.462749 19 H 3.329779 4.392327 3.414292 3.712468 2.480161 20 H 3.501915 4.176838 4.192259 2.512648 2.536814 21 H 3.876887 4.143660 4.902712 3.348240 4.255102 22 C 3.687731 3.633996 4.590212 4.522993 5.328172 23 H 4.253050 4.332625 5.003818 5.391612 5.951639 24 H 3.709415 3.353968 4.557687 4.646001 5.583501 25 H 4.482492 4.390854 5.469226 4.874140 5.870201 26 H 2.201249 2.511500 2.527040 4.177907 4.193671 11 12 13 14 15 11 C 0.000000 12 C 1.540732 0.000000 13 C 2.419450 1.521681 0.000000 14 O 2.385510 2.384871 1.390804 0.000000 15 C 1.520902 2.420672 2.299465 1.394007 0.000000 16 O 2.455487 3.596271 3.424683 2.260193 1.196408 17 O 3.595246 2.455694 1.197628 2.259355 3.426033 18 H 2.208517 1.095804 2.131989 3.074463 3.156407 19 H 1.095673 2.209690 3.178159 3.093003 2.130199 20 H 2.182889 3.477447 4.329768 4.019292 2.812895 21 H 3.334461 3.864588 4.205007 4.051734 3.498792 22 C 4.295971 3.679873 3.709675 4.340211 4.622783 23 H 4.534843 3.691652 3.327289 4.046305 4.654949 24 H 5.003283 4.253886 4.482183 5.286575 5.545036 25 H 4.809983 4.473415 4.400303 4.748519 4.936095 26 H 3.482208 2.180663 2.822833 4.049541 4.366109 16 17 18 19 20 16 O 0.000000 17 O 4.479587 0.000000 18 H 4.286031 2.809023 0.000000 19 H 2.786524 4.321002 2.388296 0.000000 20 H 2.973218 5.462014 4.210136 2.510790 0.000000 21 H 3.836343 5.004823 4.907877 4.254973 2.493196 22 C 5.468289 3.846482 4.572252 5.334231 4.703426 23 H 5.554102 3.155212 4.515590 5.578639 5.336190 24 H 6.441252 4.517441 4.996986 5.967207 5.353556 25 H 5.588317 4.597101 5.453558 5.874979 4.834969 26 H 5.516936 2.953373 2.492379 4.191864 4.770441 21 22 23 24 25 21 H 0.000000 22 C 2.849070 0.000000 23 H 3.607977 1.097758 0.000000 24 H 3.615845 1.098527 1.760562 0.000000 25 H 2.565444 1.094399 1.777777 1.776066 0.000000 26 H 4.291506 2.708812 2.733500 2.751346 3.776781 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.190127 0.698394 -0.684380 2 6 0 -1.206211 0.735505 0.836499 3 6 0 -0.903074 -0.447235 1.393622 4 6 0 -0.616064 -1.569097 0.419353 5 6 0 -1.857020 -1.746246 -0.500591 6 6 0 -2.200156 -0.380910 -1.164731 7 1 0 -3.213562 -0.063304 -0.901458 8 1 0 -2.162082 -0.455306 -2.257861 9 1 0 -2.696815 -2.109126 0.098912 10 1 0 -1.648741 -2.510075 -1.259163 11 6 0 0.557827 -1.127889 -0.504394 12 6 0 0.221384 0.232653 -1.144384 13 6 0 1.322320 1.162601 -0.655867 14 8 0 2.246847 0.445920 0.096433 15 6 0 1.844012 -0.877571 0.267753 16 8 0 2.490598 -1.645081 0.919095 17 8 0 1.450731 2.337719 -0.848016 18 1 0 0.261863 0.206520 -2.239129 19 1 0 0.757350 -1.908603 -1.246806 20 1 0 -0.356247 -2.502684 0.923686 21 1 0 -0.863936 -0.611756 2.467277 22 6 0 -1.527675 2.007373 1.563498 23 1 0 -0.817408 2.800489 1.295989 24 1 0 -2.526346 2.377280 1.294080 25 1 0 -1.496604 1.867838 2.648521 26 1 0 -1.414168 1.674797 -1.122422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9747226 0.7623474 0.6008011 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 945.5203602065 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 8.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001650 0.000364 -0.005979 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.079772188 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000035194 -0.000423823 0.000230839 2 6 0.000028791 -0.000006505 -0.000712010 3 6 0.000273566 0.000050749 -0.000012420 4 6 -0.000110703 -0.000665926 -0.000012437 5 6 -0.000552162 0.000550275 0.000193162 6 6 0.000195779 0.000613614 0.000590525 7 1 -0.000135381 -0.000215790 -0.000075702 8 1 -0.000010520 -0.000151933 -0.000332794 9 1 0.000166008 -0.000187217 0.000113070 10 1 0.000279974 -0.000151777 -0.000161538 11 6 -0.001266507 0.000190573 0.000667460 12 6 0.000403417 -0.000053631 0.000969596 13 6 0.002741029 0.001406870 -0.000443967 14 8 -0.000710226 -0.002482298 0.001225623 15 6 -0.000513446 0.002134259 -0.004425484 16 8 0.000663589 -0.000461027 0.001770633 17 8 -0.001422566 -0.000186112 -0.000008275 18 1 -0.000207950 0.000066114 -0.000256282 19 1 0.000415667 0.000057328 0.000273659 20 1 0.000276466 -0.000027067 0.000099393 21 1 -0.000087556 -0.000014475 0.000163705 22 6 -0.000038886 -0.000065334 -0.000034030 23 1 -0.000028274 0.000215083 0.000069592 24 1 -0.000007247 -0.000186219 -0.000000186 25 1 -0.000077858 0.000013654 0.000166934 26 1 -0.000239813 -0.000019384 -0.000059065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425484 RMS 0.000840224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282750 RMS 0.000284025 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.18D-04 DEPred=-2.63D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.1757D+00 6.6733D-01 Trust test= 8.28D-01 RLast= 2.22D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00325 0.00461 0.00612 0.00761 0.00932 Eigenvalues --- 0.01126 0.01658 0.01681 0.01839 0.01965 Eigenvalues --- 0.02809 0.03105 0.03665 0.04200 0.04435 Eigenvalues --- 0.04593 0.04848 0.04934 0.04971 0.05058 Eigenvalues --- 0.05447 0.05718 0.06468 0.07118 0.07279 Eigenvalues --- 0.07451 0.07703 0.07764 0.08020 0.08142 Eigenvalues --- 0.08817 0.09372 0.10470 0.12179 0.15995 Eigenvalues --- 0.16000 0.16039 0.16071 0.16409 0.19050 Eigenvalues --- 0.21849 0.24486 0.24903 0.24988 0.25021 Eigenvalues --- 0.26207 0.26341 0.26805 0.27588 0.28353 Eigenvalues --- 0.28806 0.29635 0.30700 0.31064 0.31889 Eigenvalues --- 0.31894 0.31919 0.31922 0.31945 0.31968 Eigenvalues --- 0.31988 0.32186 0.32236 0.32248 0.32576 Eigenvalues --- 0.33342 0.36261 0.47667 0.50735 0.51210 Eigenvalues --- 0.99056 0.99235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.55106826D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87488 0.12512 Iteration 1 RMS(Cart)= 0.01591259 RMS(Int)= 0.00079376 Iteration 2 RMS(Cart)= 0.00064433 RMS(Int)= 0.00028521 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00028521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87506 -0.00037 0.00035 -0.00341 -0.00306 2.87200 R2 2.93717 -0.00022 -0.00010 0.00047 0.00043 2.93759 R3 2.94026 0.00029 -0.00090 0.00804 0.00709 2.94735 R4 2.06615 0.00025 -0.00024 0.00170 0.00146 2.06761 R5 2.53615 0.00011 0.00006 -0.00007 -0.00003 2.53612 R6 2.83428 0.00023 0.00015 -0.00096 -0.00082 2.83347 R7 2.85977 -0.00007 0.00071 -0.00571 -0.00502 2.85475 R8 2.05393 0.00015 -0.00019 0.00137 0.00118 2.05511 R9 2.93830 -0.00026 -0.00027 0.00146 0.00125 2.93954 R10 2.94336 0.00055 -0.00111 0.01073 0.00958 2.95294 R11 2.06443 0.00029 -0.00027 0.00196 0.00169 2.06612 R12 2.94152 -0.00001 0.00009 -0.00073 -0.00047 2.94105 R13 2.06693 0.00024 -0.00017 0.00113 0.00096 2.06790 R14 2.07203 0.00031 -0.00007 0.00049 0.00042 2.07245 R15 2.06766 0.00023 -0.00017 0.00111 0.00094 2.06859 R16 2.07175 0.00033 -0.00008 0.00067 0.00059 2.07234 R17 2.91156 -0.00047 0.00086 -0.00648 -0.00575 2.90581 R18 2.87409 -0.00043 0.00032 -0.00396 -0.00364 2.87045 R19 2.07052 0.00012 -0.00001 -0.00065 -0.00066 2.06986 R20 2.87556 -0.00028 0.00023 -0.00241 -0.00217 2.87339 R21 2.07077 0.00025 -0.00006 0.00012 0.00005 2.07082 R22 2.62824 -0.00114 -0.00095 0.00717 0.00622 2.63446 R23 2.26319 0.00125 0.00024 -0.00122 -0.00098 2.26221 R24 2.63429 -0.00092 -0.00119 0.00932 0.00812 2.64241 R25 2.26088 0.00128 0.00027 -0.00145 -0.00118 2.25971 R26 2.07446 0.00017 -0.00019 0.00140 0.00121 2.07567 R27 2.07592 0.00015 -0.00017 0.00115 0.00098 2.07690 R28 2.06811 0.00016 -0.00017 0.00107 0.00091 2.06902 A1 1.89548 -0.00004 -0.00018 0.00200 0.00183 1.89731 A2 1.88855 0.00003 -0.00025 0.00040 0.00018 1.88874 A3 1.95686 -0.00004 -0.00021 0.00196 0.00170 1.95857 A4 1.86533 -0.00005 0.00004 0.00052 0.00042 1.86575 A5 1.94244 0.00006 0.00013 -0.00061 -0.00041 1.94203 A6 1.91215 0.00004 0.00048 -0.00428 -0.00374 1.90840 A7 1.97261 0.00007 0.00023 -0.00170 -0.00145 1.97117 A8 2.10308 0.00009 0.00004 -0.00022 -0.00019 2.10288 A9 2.20747 -0.00015 -0.00026 0.00189 0.00161 2.20908 A10 2.01407 -0.00006 -0.00004 0.00045 0.00042 2.01449 A11 2.15508 -0.00008 -0.00017 0.00088 0.00070 2.15578 A12 2.11404 0.00014 0.00021 -0.00135 -0.00115 2.11289 A13 1.89019 -0.00005 -0.00013 0.00083 0.00070 1.89090 A14 1.89100 0.00000 -0.00057 0.00585 0.00530 1.89630 A15 1.96212 0.00000 -0.00023 0.00257 0.00231 1.96443 A16 1.85760 0.00000 0.00027 -0.00359 -0.00344 1.85416 A17 1.94506 0.00003 0.00011 -0.00104 -0.00087 1.94419 A18 1.91413 0.00002 0.00056 -0.00470 -0.00410 1.91003 A19 1.90545 0.00000 0.00020 -0.00169 -0.00152 1.90393 A20 1.90318 -0.00003 -0.00001 -0.00013 -0.00013 1.90304 A21 1.91462 0.00004 0.00019 -0.00139 -0.00120 1.91342 A22 1.93436 0.00005 0.00023 -0.00083 -0.00060 1.93376 A23 1.93663 0.00001 -0.00013 0.00114 0.00102 1.93765 A24 1.86913 -0.00008 -0.00048 0.00295 0.00247 1.87159 A25 1.91132 0.00004 0.00017 -0.00083 -0.00069 1.91062 A26 1.90281 -0.00003 -0.00012 0.00045 0.00034 1.90315 A27 1.90997 0.00005 0.00027 -0.00166 -0.00138 1.90858 A28 1.93491 0.00003 0.00010 -0.00071 -0.00062 1.93429 A29 1.93718 -0.00003 -0.00002 0.00056 0.00056 1.93775 A30 1.86688 -0.00007 -0.00041 0.00224 0.00182 1.86871 A31 1.90913 -0.00008 0.00032 -0.00275 -0.00243 1.90669 A32 1.96371 0.00024 0.00084 -0.00549 -0.00425 1.95946 A33 1.91480 -0.00013 0.00096 -0.01000 -0.00911 1.90569 A34 1.82370 -0.00011 -0.00035 0.00346 0.00260 1.82629 A35 1.96874 0.00025 -0.00087 0.01152 0.01075 1.97949 A36 1.88313 -0.00015 -0.00099 0.00414 0.00316 1.88629 A37 1.91731 0.00013 -0.00002 0.00005 0.00006 1.91737 A38 1.95897 -0.00003 0.00103 -0.01181 -0.01045 1.94853 A39 1.91348 -0.00011 0.00042 -0.00399 -0.00364 1.90984 A40 1.82174 -0.00012 -0.00034 0.00315 0.00232 1.82407 A41 1.96693 0.00008 -0.00045 0.00726 0.00687 1.97379 A42 1.88449 0.00006 -0.00068 0.00557 0.00494 1.88943 A43 1.91737 0.00001 -0.00025 0.00192 0.00009 1.91746 A44 2.24684 -0.00051 -0.00018 0.00009 0.00003 2.24687 A45 2.11896 0.00050 0.00042 -0.00178 -0.00126 2.11770 A46 1.94294 0.00027 0.00055 -0.00151 -0.00266 1.94028 A47 1.91585 0.00001 -0.00019 0.00129 -0.00132 1.91452 A48 2.24958 -0.00041 -0.00024 0.00212 0.00116 2.25074 A49 2.11741 0.00044 0.00046 -0.00117 -0.00144 2.11596 A50 1.93465 -0.00001 0.00011 -0.00061 -0.00050 1.93414 A51 1.94069 -0.00007 0.00007 -0.00046 -0.00039 1.94030 A52 1.94589 0.00012 -0.00016 0.00131 0.00115 1.94704 A53 1.85996 0.00011 0.00018 -0.00115 -0.00098 1.85898 A54 1.89162 -0.00011 -0.00007 0.00006 0.00000 1.89162 A55 1.88798 -0.00005 -0.00012 0.00078 0.00066 1.88864 D1 1.01307 -0.00001 -0.00029 0.00356 0.00326 1.01633 D2 -2.13615 -0.00002 0.00001 -0.00013 -0.00015 -2.13631 D3 -1.00571 0.00005 -0.00010 0.00168 0.00170 -1.00401 D4 2.12826 0.00005 0.00020 -0.00201 -0.00171 2.12654 D5 -3.11645 0.00001 -0.00040 0.00552 0.00519 -3.11126 D6 0.01752 0.00001 -0.00010 0.00182 0.00177 0.01929 D7 -0.96411 -0.00002 0.00002 0.00377 0.00382 -0.96029 D8 1.15564 0.00003 0.00017 0.00266 0.00284 1.15848 D9 -3.09119 -0.00005 -0.00024 0.00466 0.00444 -3.08675 D10 1.06965 -0.00003 -0.00034 0.00553 0.00519 1.07484 D11 -3.09378 0.00002 -0.00019 0.00442 0.00421 -3.08957 D12 -1.05743 -0.00006 -0.00060 0.00643 0.00581 -1.05162 D13 -3.12641 0.00002 0.00033 0.00031 0.00067 -3.12574 D14 -1.00666 0.00006 0.00048 -0.00081 -0.00031 -1.00697 D15 1.02969 -0.00001 0.00007 0.00120 0.00129 1.03098 D16 0.98026 -0.00003 -0.00045 0.01094 0.01042 0.99068 D17 -1.03823 0.00005 -0.00064 0.01406 0.01371 -1.02452 D18 -3.13245 0.00008 -0.00073 0.01741 0.01664 -3.11581 D19 -1.05809 0.00002 -0.00012 0.00812 0.00797 -1.05013 D20 -3.07659 0.00011 -0.00032 0.01125 0.01126 -3.06532 D21 1.11238 0.00013 -0.00041 0.01459 0.01419 1.12657 D22 3.11853 -0.00004 -0.00057 0.01096 0.01032 3.12885 D23 1.10004 0.00005 -0.00076 0.01409 0.01361 1.11365 D24 -0.99418 0.00007 -0.00086 0.01743 0.01654 -0.97763 D25 -0.00492 0.00000 0.00016 -0.00519 -0.00502 -0.00994 D26 3.14028 -0.00001 0.00000 -0.00040 -0.00043 3.13985 D27 -3.13834 0.00000 -0.00017 -0.00122 -0.00134 -3.13968 D28 0.00686 0.00000 -0.00033 0.00358 0.00324 0.01011 D29 -1.03164 -0.00007 0.00043 -0.00511 -0.00467 -1.03630 D30 1.03403 0.00002 0.00076 -0.00724 -0.00646 1.02757 D31 -3.14063 -0.00001 0.00055 -0.00566 -0.00510 3.13746 D32 2.10122 -0.00007 0.00078 -0.00936 -0.00860 2.09263 D33 -2.11629 0.00002 0.00111 -0.01149 -0.01040 -2.12669 D34 -0.00777 -0.00001 0.00090 -0.00991 -0.00903 -0.01680 D35 -1.00450 -0.00001 0.00007 0.00167 0.00174 -1.00277 D36 1.00370 -0.00004 0.00002 0.00093 0.00082 1.00452 D37 3.12191 -0.00002 0.00018 0.00068 0.00079 3.12270 D38 2.13357 -0.00001 0.00023 -0.00300 -0.00272 2.13085 D39 -2.14141 -0.00003 0.00018 -0.00374 -0.00364 -2.14505 D40 -0.02320 -0.00001 0.00034 -0.00399 -0.00366 -0.02686 D41 0.95156 0.00000 -0.00024 0.00506 0.00480 0.95635 D42 -1.16413 -0.00005 -0.00063 0.00719 0.00655 -1.15758 D43 3.07717 0.00004 -0.00016 0.00451 0.00434 3.08150 D44 -1.07839 0.00003 0.00036 -0.00030 0.00007 -1.07833 D45 3.08910 -0.00002 -0.00004 0.00183 0.00182 3.09092 D46 1.04721 0.00007 0.00044 -0.00085 -0.00040 1.04682 D47 3.11857 -0.00001 -0.00055 0.00819 0.00763 3.12619 D48 1.00288 -0.00006 -0.00094 0.01033 0.00938 1.01226 D49 -1.03901 0.00002 -0.00047 0.00764 0.00716 -1.03185 D50 -0.93304 0.00002 -0.00058 0.01199 0.01152 -0.92152 D51 1.08554 -0.00003 -0.00032 0.01129 0.01070 1.09624 D52 -3.10116 -0.00015 -0.00035 0.00607 0.00575 -3.09541 D53 1.09637 -0.00003 -0.00087 0.01398 0.01316 1.10953 D54 3.11495 -0.00008 -0.00061 0.01329 0.01234 3.12729 D55 -1.07175 -0.00020 -0.00064 0.00806 0.00739 -1.06436 D56 -3.08058 0.00001 -0.00027 0.00801 0.00785 -3.07273 D57 -1.06200 -0.00003 -0.00001 0.00731 0.00703 -1.05497 D58 1.03449 -0.00015 -0.00004 0.00209 0.00208 1.03656 D59 -0.00132 -0.00001 0.00018 -0.00690 -0.00671 -0.00803 D60 -2.10161 -0.00002 0.00016 -0.00646 -0.00629 -2.10790 D61 2.10934 0.00007 0.00062 -0.00916 -0.00853 2.10081 D62 2.09529 -0.00002 0.00044 -0.00866 -0.00822 2.08707 D63 -0.00500 -0.00002 0.00043 -0.00822 -0.00780 -0.01280 D64 -2.07723 0.00006 0.00089 -0.01092 -0.01004 -2.08727 D65 -2.11357 -0.00007 -0.00009 -0.00478 -0.00487 -2.11844 D66 2.06932 -0.00008 -0.00011 -0.00434 -0.00445 2.06488 D67 -0.00291 0.00001 0.00035 -0.00704 -0.00669 -0.00960 D68 -0.02349 0.00004 0.00071 -0.01596 -0.01522 -0.03871 D69 2.08017 0.00000 0.00173 -0.02806 -0.02618 2.05399 D70 -2.16265 0.00003 0.00049 -0.01590 -0.01537 -2.17801 D71 -2.12966 -0.00014 -0.00024 -0.01004 -0.01044 -2.14010 D72 -0.02600 -0.00018 0.00078 -0.02215 -0.02140 -0.04740 D73 2.01437 -0.00015 -0.00045 -0.00999 -0.01059 2.00378 D74 2.11270 -0.00002 0.00158 -0.02288 -0.02134 2.09136 D75 -2.06683 -0.00006 0.00259 -0.03499 -0.03230 -2.09913 D76 -0.02646 -0.00003 0.00136 -0.02283 -0.02149 -0.04795 D77 -2.08835 0.00069 -0.00464 0.09018 0.08569 -2.00266 D78 1.08192 -0.00073 -0.00985 -0.00094 -0.01067 1.07125 D79 -0.01893 0.00065 -0.00404 0.08614 0.08214 0.06321 D80 -3.13185 -0.00078 -0.00925 -0.00498 -0.01421 3.13712 D81 2.08014 0.00080 -0.00569 0.10333 0.09759 2.17773 D82 -1.03277 -0.00062 -0.01091 0.01221 0.00123 -1.03154 D83 2.13946 -0.00026 0.00301 -0.05236 -0.04956 2.08990 D84 -1.00701 0.00041 0.00513 0.00233 0.00733 -0.99968 D85 0.06389 -0.00033 0.00270 -0.04821 -0.04565 0.01824 D86 -3.08258 0.00034 0.00482 0.00648 0.01124 -3.07134 D87 -2.03273 -0.00038 0.00372 -0.06096 -0.05729 -2.09002 D88 1.10398 0.00029 0.00583 -0.00628 -0.00040 1.10359 D89 -0.08014 0.00076 -0.00560 0.10810 0.10238 0.02224 D90 3.06591 0.00015 -0.00753 0.05811 0.05042 3.11634 D91 0.06215 -0.00088 0.00612 -0.12320 -0.11689 -0.05474 D92 -3.10557 0.00040 0.01088 -0.04013 -0.02922 -3.13479 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.126487 0.001800 NO RMS Displacement 0.015901 0.001200 NO Predicted change in Energy=-2.249888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003899 -0.015407 0.018026 2 6 0 -0.023638 -0.009494 1.537561 3 6 0 1.202512 0.007572 2.082883 4 6 0 2.349567 0.003844 1.099840 5 6 0 2.214380 -1.253987 0.194693 6 6 0 0.803075 -1.259605 -0.461332 7 1 0 0.251166 -2.165035 -0.189569 8 1 0 0.877665 -1.244275 -1.555319 9 1 0 2.362856 -2.150284 0.804662 10 1 0 3.002573 -1.245639 -0.567818 11 6 0 2.202080 1.239803 0.155140 12 6 0 0.792895 1.242106 -0.460223 13 6 0 0.158414 2.528068 0.045498 14 8 0 1.068537 3.225242 0.838670 15 6 0 2.293728 2.555057 0.909459 16 8 0 3.203677 2.992469 1.550214 17 8 0 -0.958275 2.927177 -0.118174 18 1 0 0.802329 1.271626 -1.555618 19 1 0 3.003131 1.219756 -0.591620 20 1 0 3.324727 0.037276 1.593140 21 1 0 1.382706 0.015741 3.155334 22 6 0 -1.329324 -0.007979 2.274719 23 1 0 -1.927313 0.873848 2.007761 24 1 0 -1.934495 -0.886979 2.011984 25 1 0 -1.179017 -0.007793 3.359232 26 1 0 -1.001169 0.001387 -0.414045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519796 0.000000 3 C 2.387642 1.342055 0.000000 4 C 2.583186 2.413271 1.510669 0.000000 5 C 2.539984 2.891502 2.486096 1.555540 0.000000 6 C 1.554508 2.498360 2.870247 2.534797 1.556336 7 H 2.173738 2.775761 3.284710 3.281751 2.198152 8 H 2.179219 3.450063 3.861238 3.282402 2.202145 9 H 3.277373 3.288689 2.763438 2.174298 1.094283 10 H 3.293741 3.888268 3.440490 2.183737 1.096695 11 C 2.535026 2.902698 2.496742 1.562628 2.494134 12 C 1.559672 2.494869 2.856440 2.527908 2.946187 13 C 2.548312 2.949341 3.404992 3.504924 4.307342 14 O 3.508379 3.484941 3.452450 3.476587 4.668100 15 C 3.556017 3.513064 3.009544 2.558916 3.876339 16 O 4.651182 4.407664 3.632905 3.140736 4.566019 17 O 3.098892 3.498434 4.247086 4.579438 5.257924 18 H 2.184101 3.448368 3.872552 3.324556 3.381744 19 H 3.300408 3.899461 3.444500 2.183260 2.712899 20 H 3.675821 3.349153 2.178193 1.093343 2.203607 21 H 3.427067 2.143743 1.087515 2.271568 3.327054 22 C 2.621107 1.499407 2.539141 3.861958 4.293820 23 H 2.911941 2.150665 3.248365 4.457906 4.996851 24 H 2.914254 2.155558 3.262830 4.469760 4.544272 25 H 3.544434 2.157172 2.702034 4.189975 4.804420 26 H 1.094133 2.182762 3.330299 3.676857 3.505179 6 7 8 9 10 6 C 0.000000 7 H 1.094652 0.000000 8 H 1.096634 1.762264 0.000000 9 H 2.197491 2.334084 2.931920 0.000000 10 H 2.202118 2.925509 2.343159 1.763893 0.000000 11 C 2.929897 3.939266 3.293993 3.455491 2.709405 12 C 2.501733 3.460540 2.718182 3.946267 3.329133 13 C 3.875427 4.699902 4.160590 5.227128 4.765108 14 O 4.677001 5.548014 5.073875 5.529259 5.070255 15 C 4.318884 5.259200 4.745028 4.707015 4.138852 16 O 5.281036 6.192254 5.744968 5.264098 4.742157 17 O 4.555135 5.234355 4.778815 6.136950 5.770865 18 H 2.757642 3.739052 2.517028 4.440229 3.486179 19 H 3.317296 4.380841 3.393784 3.703610 2.465510 20 H 3.501640 4.180311 4.188469 2.516408 2.533652 21 H 3.878499 4.150246 4.902342 3.343354 4.251695 22 C 3.687773 3.636421 4.590035 4.514724 5.327021 23 H 4.254769 4.336916 5.004986 5.385014 5.952277 24 H 3.708157 3.355201 4.556485 4.639051 5.581993 25 H 4.482459 4.392392 5.469154 4.864254 5.868533 26 H 2.201734 2.512392 2.526697 4.175116 4.196268 11 12 13 14 15 11 C 0.000000 12 C 1.537687 0.000000 13 C 2.418309 1.520532 0.000000 14 O 2.386232 2.386615 1.394094 0.000000 15 C 1.518976 2.419167 2.303632 1.398303 0.000000 16 O 2.453826 3.594092 3.428332 2.262587 1.195785 17 O 3.593018 2.454192 1.197110 2.261053 3.430747 18 H 2.210658 1.095833 2.134677 3.101629 3.154056 19 H 1.095324 2.214251 3.195311 3.132149 2.130615 20 H 2.185006 3.475355 4.315643 3.977782 2.805281 21 H 3.342285 3.863173 4.181119 3.970710 3.510277 22 C 4.303533 3.680548 3.689759 4.273838 4.643231 23 H 4.540706 3.691353 3.307140 3.983835 4.674389 24 H 5.008226 4.252466 4.462049 5.225440 5.562467 25 H 4.822295 4.476486 4.381798 4.675174 4.962817 26 H 3.481156 2.181784 2.817788 4.030660 4.373698 16 17 18 19 20 16 O 0.000000 17 O 4.484376 0.000000 18 H 4.286486 2.811907 0.000000 19 H 2.787504 4.339605 2.403229 0.000000 20 H 2.957982 5.442814 4.219097 2.504967 0.000000 21 H 3.840997 4.967143 4.909904 4.256183 2.492461 22 C 5.484131 3.805096 4.566488 5.337921 4.703912 23 H 5.570005 3.110433 4.506311 5.584416 5.334386 24 H 6.454777 4.476423 4.987741 5.966342 5.356219 25 H 5.610893 4.555780 5.451458 5.882727 4.837853 26 H 5.521377 2.941025 2.483807 4.189316 4.769009 21 22 23 24 25 21 H 0.000000 22 C 2.851518 0.000000 23 H 3.606868 1.098397 0.000000 24 H 3.622978 1.099046 1.760847 0.000000 25 H 2.569933 1.094880 1.778683 1.777299 0.000000 26 H 4.292264 2.708731 2.735704 2.746981 3.777477 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.201745 0.672094 -0.689595 2 6 0 -1.204263 0.732671 0.828991 3 6 0 -0.874477 -0.436381 1.399667 4 6 0 -0.583835 -1.566946 0.440775 5 6 0 -1.833680 -1.777385 -0.461062 6 6 0 -2.199684 -0.428818 -1.146328 7 1 0 -3.216397 -0.121218 -0.881869 8 1 0 -2.164924 -0.520349 -2.238583 9 1 0 -2.662633 -2.137143 0.156082 10 1 0 -1.623351 -2.553314 -1.207008 11 6 0 0.573990 -1.128404 -0.512601 12 6 0 0.216154 0.221009 -1.157209 13 6 0 1.296584 1.173991 -0.670881 14 8 0 2.202790 0.489648 0.137799 15 6 0 1.868324 -0.864416 0.237264 16 8 0 2.523488 -1.618296 0.894781 17 8 0 1.396829 2.351863 -0.859671 18 1 0 0.247962 0.196050 -2.252295 19 1 0 0.760146 -1.923688 -1.242399 20 1 0 -0.302404 -2.490343 0.954132 21 1 0 -0.821317 -0.585546 2.475591 22 6 0 -1.537438 2.010734 1.538758 23 1 0 -0.837750 2.808564 1.255245 24 1 0 -2.541810 2.365157 1.267607 25 1 0 -1.499651 1.888671 2.626156 26 1 0 -1.442321 1.638552 -1.142596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9741425 0.7689228 0.6024156 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 946.3557847499 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 7.94D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004381 -0.002881 -0.007100 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.079544855 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000352530 0.000185077 -0.000832513 2 6 0.000267694 -0.000056818 -0.000320049 3 6 -0.000242927 -0.000298591 0.001132571 4 6 0.001459406 0.000200603 -0.000597758 5 6 -0.000623153 0.000983005 0.000211293 6 6 0.000098471 0.000751117 0.000497755 7 1 -0.000066081 0.000094650 -0.000316122 8 1 -0.000032507 -0.000355126 -0.000109131 9 1 0.000292657 0.000182464 -0.000070433 10 1 0.000108403 -0.000377515 -0.000026808 11 6 0.001421403 0.000655040 -0.001362810 12 6 -0.000431890 -0.000262800 -0.001491864 13 6 0.002720730 -0.000386482 0.006476497 14 8 0.002256583 -0.001477565 -0.005452168 15 6 -0.007496062 -0.002153176 0.005267800 16 8 0.002763180 0.001646487 -0.000929310 17 8 -0.001648795 0.001019899 -0.001766045 18 1 0.000306404 -0.000069824 -0.000158345 19 1 -0.000154038 -0.000200704 -0.000500115 20 1 -0.000329826 -0.000086506 -0.000022388 21 1 -0.000279618 0.000108421 -0.000245572 22 6 -0.000586227 0.000004402 0.000112334 23 1 0.000238371 -0.000056959 0.000194133 24 1 0.000194451 0.000013947 0.000175231 25 1 -0.000077491 0.000005947 -0.000176838 26 1 0.000193393 -0.000068995 0.000310655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496062 RMS 0.001637280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844530 RMS 0.000549522 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= 2.27D-04 DEPred=-2.25D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.60D-01 DXMaxT set to 3.50D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00338 0.00504 0.00613 0.00763 0.00958 Eigenvalues --- 0.01126 0.01661 0.01684 0.01971 0.02788 Eigenvalues --- 0.03002 0.03524 0.03727 0.04294 0.04443 Eigenvalues --- 0.04626 0.04877 0.04937 0.04969 0.05047 Eigenvalues --- 0.05414 0.05684 0.06497 0.07108 0.07290 Eigenvalues --- 0.07450 0.07687 0.07754 0.08040 0.08194 Eigenvalues --- 0.08841 0.09393 0.10466 0.12193 0.15999 Eigenvalues --- 0.16001 0.16041 0.16067 0.16345 0.19066 Eigenvalues --- 0.21819 0.24474 0.24904 0.24994 0.25062 Eigenvalues --- 0.26300 0.26354 0.26771 0.27731 0.28361 Eigenvalues --- 0.28780 0.29652 0.30720 0.31061 0.31891 Eigenvalues --- 0.31895 0.31919 0.31922 0.31945 0.31968 Eigenvalues --- 0.31991 0.32183 0.32237 0.32248 0.32560 Eigenvalues --- 0.33320 0.35746 0.49025 0.50748 0.51276 Eigenvalues --- 0.99060 0.99939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51799808D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.32288 0.62682 0.05030 Iteration 1 RMS(Cart)= 0.01017259 RMS(Int)= 0.00032242 Iteration 2 RMS(Cart)= 0.00026575 RMS(Int)= 0.00009041 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 0.00032 0.00221 -0.00045 0.00176 2.87376 R2 2.93759 -0.00042 -0.00033 -0.00109 -0.00144 2.93616 R3 2.94735 -0.00048 -0.00516 0.00040 -0.00475 2.94261 R4 2.06761 -0.00030 -0.00108 0.00032 -0.00076 2.06685 R5 2.53612 0.00017 0.00004 0.00036 0.00041 2.53652 R6 2.83347 0.00035 0.00061 0.00068 0.00129 2.83476 R7 2.85475 0.00080 0.00368 0.00044 0.00413 2.85888 R8 2.05511 -0.00029 -0.00087 0.00011 -0.00076 2.05435 R9 2.93954 -0.00054 -0.00095 -0.00115 -0.00212 2.93743 R10 2.95294 -0.00059 -0.00693 0.00105 -0.00586 2.94708 R11 2.06612 -0.00031 -0.00126 0.00041 -0.00085 2.06527 R12 2.94105 0.00022 0.00036 -0.00027 0.00004 2.94109 R13 2.06790 -0.00015 -0.00072 0.00042 -0.00030 2.06760 R14 2.07245 0.00009 -0.00031 0.00073 0.00042 2.07287 R15 2.06859 -0.00012 -0.00070 0.00043 -0.00027 2.06832 R16 2.07234 0.00010 -0.00043 0.00079 0.00036 2.07269 R17 2.90581 -0.00018 0.00424 -0.00066 0.00363 2.90944 R18 2.87045 -0.00001 0.00259 -0.00088 0.00171 2.87216 R19 2.06986 0.00023 0.00044 0.00047 0.00091 2.07077 R20 2.87339 0.00016 0.00156 -0.00034 0.00123 2.87462 R21 2.07082 0.00016 -0.00006 0.00068 0.00061 2.07144 R22 2.63446 -0.00279 -0.00459 -0.00290 -0.00749 2.62697 R23 2.26221 0.00212 0.00076 0.00138 0.00214 2.26435 R24 2.64241 -0.00284 -0.00597 -0.00260 -0.00858 2.63383 R25 2.25971 0.00221 0.00090 0.00142 0.00232 2.26203 R26 2.07567 -0.00022 -0.00089 0.00022 -0.00067 2.07500 R27 2.07690 -0.00016 -0.00073 0.00022 -0.00051 2.07638 R28 2.06902 -0.00018 -0.00068 0.00023 -0.00045 2.06857 A1 1.89731 -0.00005 -0.00131 -0.00052 -0.00184 1.89547 A2 1.88874 0.00010 -0.00022 -0.00039 -0.00062 1.88812 A3 1.95857 -0.00010 -0.00124 -0.00005 -0.00128 1.95729 A4 1.86575 -0.00033 -0.00027 -0.00046 -0.00068 1.86507 A5 1.94203 0.00018 0.00033 0.00066 0.00097 1.94300 A6 1.90840 0.00019 0.00273 0.00070 0.00341 1.91181 A7 1.97117 0.00020 0.00107 0.00073 0.00179 1.97296 A8 2.10288 0.00019 0.00015 0.00023 0.00038 2.10326 A9 2.20908 -0.00039 -0.00120 -0.00096 -0.00215 2.20693 A10 2.01449 -0.00023 -0.00030 -0.00006 -0.00036 2.01413 A11 2.15578 -0.00012 -0.00054 -0.00077 -0.00131 2.15447 A12 2.11289 0.00035 0.00086 0.00082 0.00169 2.11458 A13 1.89090 -0.00006 -0.00053 -0.00094 -0.00147 1.88942 A14 1.89630 0.00009 -0.00382 0.00013 -0.00370 1.89260 A15 1.96443 -0.00007 -0.00166 0.00055 -0.00110 1.96333 A16 1.85416 -0.00039 0.00244 -0.00064 0.00183 1.85599 A17 1.94419 0.00020 0.00063 0.00025 0.00086 1.94505 A18 1.91003 0.00021 0.00300 0.00059 0.00357 1.91360 A19 1.90393 0.00020 0.00111 0.00069 0.00180 1.90573 A20 1.90304 -0.00023 0.00009 -0.00091 -0.00083 1.90222 A21 1.91342 0.00014 0.00088 0.00100 0.00188 1.91530 A22 1.93376 0.00012 0.00050 0.00060 0.00110 1.93486 A23 1.93765 -0.00012 -0.00074 0.00026 -0.00049 1.93716 A24 1.87159 -0.00012 -0.00186 -0.00169 -0.00355 1.86804 A25 1.91062 0.00003 0.00054 0.00044 0.00099 1.91161 A26 1.90315 -0.00010 -0.00028 -0.00025 -0.00053 1.90261 A27 1.90858 0.00016 0.00105 0.00096 0.00200 1.91058 A28 1.93429 0.00012 0.00046 0.00048 0.00094 1.93523 A29 1.93775 -0.00005 -0.00039 0.00010 -0.00030 1.93745 A30 1.86871 -0.00016 -0.00140 -0.00177 -0.00316 1.86554 A31 1.90669 0.00028 0.00178 0.00020 0.00198 1.90867 A32 1.95946 -0.00003 0.00322 -0.00039 0.00269 1.96215 A33 1.90569 -0.00006 0.00656 -0.00132 0.00526 1.91095 A34 1.82629 -0.00045 -0.00190 -0.00028 -0.00200 1.82430 A35 1.97949 -0.00019 -0.00763 0.00174 -0.00592 1.97357 A36 1.88629 0.00044 -0.00254 0.00011 -0.00242 1.88387 A37 1.91737 0.00011 -0.00005 0.00059 0.00053 1.91790 A38 1.94853 0.00038 0.00749 -0.00139 0.00598 1.95450 A39 1.90984 0.00000 0.00263 0.00011 0.00276 1.91261 A40 1.82407 -0.00060 -0.00171 -0.00079 -0.00232 1.82174 A41 1.97379 -0.00004 -0.00483 0.00088 -0.00396 1.96983 A42 1.88943 0.00014 -0.00362 0.00052 -0.00313 1.88631 A43 1.91746 0.00003 -0.00016 0.00022 0.00046 1.91791 A44 2.24687 -0.00050 -0.00009 -0.00177 -0.00207 2.24479 A45 2.11770 0.00054 0.00102 0.00196 0.00277 2.12047 A46 1.94028 0.00105 0.00202 0.00058 0.00319 1.94347 A47 1.91452 0.00005 0.00082 -0.00009 0.00145 1.91598 A48 2.25074 -0.00036 -0.00088 -0.00155 -0.00227 2.24846 A49 2.11596 0.00046 0.00116 0.00144 0.00275 2.11872 A50 1.93414 -0.00003 0.00038 -0.00003 0.00035 1.93450 A51 1.94030 0.00000 0.00029 -0.00012 0.00017 1.94048 A52 1.94704 0.00002 -0.00084 0.00025 -0.00060 1.94645 A53 1.85898 0.00018 0.00073 0.00124 0.00198 1.86096 A54 1.89162 -0.00008 -0.00003 -0.00085 -0.00088 1.89074 A55 1.88864 -0.00008 -0.00049 -0.00048 -0.00097 1.88767 D1 1.01633 -0.00009 -0.00233 -0.00011 -0.00243 1.01390 D2 -2.13631 -0.00013 0.00011 -0.00029 -0.00016 -2.13647 D3 -1.00401 0.00028 -0.00119 0.00091 -0.00033 -1.00433 D4 2.12654 0.00024 0.00124 0.00074 0.00194 2.12848 D5 -3.11126 0.00003 -0.00367 0.00033 -0.00337 -3.11463 D6 0.01929 -0.00001 -0.00124 0.00015 -0.00110 0.01819 D7 -0.96029 0.00001 -0.00258 0.00132 -0.00127 -0.96156 D8 1.15848 0.00012 -0.00186 0.00203 0.00016 1.15865 D9 -3.08675 -0.00004 -0.00310 0.00030 -0.00281 -3.08956 D10 1.07484 -0.00007 -0.00365 0.00036 -0.00329 1.07155 D11 -3.08957 0.00003 -0.00293 0.00107 -0.00186 -3.09143 D12 -1.05162 -0.00013 -0.00418 -0.00066 -0.00483 -1.05645 D13 -3.12574 0.00005 -0.00032 0.00130 0.00098 -3.12477 D14 -1.00697 0.00016 0.00040 0.00201 0.00241 -1.00455 D15 1.03098 0.00000 -0.00084 0.00029 -0.00056 1.03042 D16 0.99068 -0.00019 -0.00723 0.00057 -0.00664 0.98404 D17 -1.02452 0.00025 -0.00954 0.00200 -0.00764 -1.03217 D18 -3.11581 -0.00017 -0.01156 0.00216 -0.00938 -3.12519 D19 -1.05013 -0.00001 -0.00544 0.00161 -0.00382 -1.05395 D20 -3.06532 0.00043 -0.00775 0.00304 -0.00483 -3.07015 D21 1.12657 0.00001 -0.00977 0.00321 -0.00657 1.12001 D22 3.12885 -0.00014 -0.00722 0.00069 -0.00650 3.12235 D23 1.11365 0.00030 -0.00952 0.00212 -0.00750 1.10615 D24 -0.97763 -0.00011 -0.01155 0.00229 -0.00924 -0.98688 D25 -0.00994 0.00003 0.00346 -0.00071 0.00275 -0.00719 D26 3.13985 -0.00009 0.00029 -0.00050 -0.00020 3.13965 D27 -3.13968 0.00006 0.00084 -0.00053 0.00029 -3.13938 D28 0.01011 -0.00006 -0.00233 -0.00032 -0.00265 0.00746 D29 -1.03630 -0.00009 0.00333 -0.00269 0.00064 -1.03567 D30 1.02757 0.00012 0.00468 -0.00123 0.00344 1.03101 D31 3.13746 0.00003 0.00367 -0.00175 0.00192 3.13937 D32 2.09263 -0.00013 0.00613 -0.00288 0.00326 2.09589 D33 -2.12669 0.00008 0.00749 -0.00142 0.00607 -2.12062 D34 -0.01680 -0.00001 0.00648 -0.00194 0.00454 -0.01226 D35 -1.00277 0.00010 -0.00115 0.00073 -0.00041 -1.00318 D36 1.00452 -0.00035 -0.00055 -0.00045 -0.00095 1.00356 D37 3.12270 -0.00006 -0.00047 0.00073 0.00028 3.12299 D38 2.13085 0.00022 0.00193 0.00053 0.00244 2.13330 D39 -2.14505 -0.00023 0.00254 -0.00066 0.00190 -2.14315 D40 -0.02686 0.00005 0.00262 0.00052 0.00314 -0.02372 D41 0.95635 -0.00003 -0.00334 0.00070 -0.00264 0.95372 D42 -1.15758 -0.00016 -0.00469 0.00010 -0.00458 -1.16216 D43 3.08150 0.00004 -0.00300 0.00209 -0.00090 3.08060 D44 -1.07833 0.00010 0.00010 0.00135 0.00144 -1.07689 D45 3.09092 -0.00003 -0.00125 0.00075 -0.00050 3.09042 D46 1.04682 0.00017 0.00044 0.00274 0.00317 1.04999 D47 3.12619 -0.00002 -0.00538 0.00089 -0.00448 3.12171 D48 1.01226 -0.00016 -0.00673 0.00030 -0.00643 1.00583 D49 -1.03185 0.00004 -0.00504 0.00228 -0.00275 -1.03460 D50 -0.92152 0.00015 -0.00803 0.00179 -0.00627 -0.92780 D51 1.09624 -0.00025 -0.00737 0.00135 -0.00593 1.09031 D52 -3.09541 0.00024 -0.00403 0.00036 -0.00369 -3.09910 D53 1.10953 -0.00008 -0.00926 0.00042 -0.00885 1.10067 D54 3.12729 -0.00048 -0.00860 -0.00002 -0.00851 3.11878 D55 -1.06436 0.00001 -0.00526 -0.00101 -0.00627 -1.07063 D56 -3.07273 0.00005 -0.00542 0.00066 -0.00480 -3.07753 D57 -1.05497 -0.00035 -0.00476 0.00022 -0.00445 -1.05942 D58 1.03656 0.00014 -0.00142 -0.00077 -0.00221 1.03435 D59 -0.00803 0.00003 0.00461 -0.00144 0.00317 -0.00486 D60 -2.10790 0.00005 0.00432 -0.00172 0.00260 -2.10530 D61 2.10081 0.00022 0.00603 0.00011 0.00614 2.10695 D62 2.08707 -0.00005 0.00574 -0.00175 0.00399 2.09106 D63 -0.01280 -0.00002 0.00545 -0.00203 0.00342 -0.00938 D64 -2.08727 0.00014 0.00715 -0.00020 0.00695 -2.08032 D65 -2.11844 -0.00020 0.00326 -0.00330 -0.00004 -2.11848 D66 2.06488 -0.00018 0.00297 -0.00358 -0.00062 2.06426 D67 -0.00960 -0.00002 0.00467 -0.00175 0.00292 -0.00668 D68 -0.03871 0.00001 0.01059 -0.00173 0.00885 -0.02985 D69 2.05399 0.00017 0.01842 -0.00352 0.01484 2.06883 D70 -2.17801 -0.00004 0.01060 -0.00293 0.00766 -2.17035 D71 -2.14010 0.00015 0.00697 -0.00122 0.00581 -2.13429 D72 -0.04740 0.00032 0.01480 -0.00301 0.01180 -0.03560 D73 2.00378 0.00010 0.00699 -0.00243 0.00462 2.00840 D74 2.09136 0.00000 0.01509 -0.00209 0.01301 2.10437 D75 -2.09913 0.00017 0.02291 -0.00388 0.01900 -2.08013 D76 -0.04795 -0.00005 0.01510 -0.00329 0.01181 -0.03613 D77 -2.00266 -0.00121 -0.05988 0.00542 -0.05451 -2.05717 D78 1.07125 0.00132 0.00326 0.00193 0.00513 1.07639 D79 0.06321 -0.00117 -0.05724 0.00530 -0.05197 0.01124 D80 3.13712 0.00136 0.00591 0.00180 0.00768 -3.13838 D81 2.17773 -0.00141 -0.06837 0.00723 -0.06113 2.11661 D82 -1.03154 0.00112 -0.00522 0.00373 -0.00148 -1.03302 D83 2.08990 0.00064 0.03477 -0.00057 0.03428 2.12417 D84 -0.99968 -0.00098 -0.00290 -0.00982 -0.01266 -1.01234 D85 0.01824 0.00067 0.03200 -0.00009 0.03196 0.05020 D86 -3.07134 -0.00095 -0.00567 -0.00934 -0.01497 -3.08631 D87 -2.09002 0.00096 0.04028 -0.00095 0.03934 -2.05067 D88 1.10359 -0.00065 0.00261 -0.01020 -0.00759 1.09600 D89 0.02224 -0.00145 -0.07157 0.00358 -0.06800 -0.04576 D90 3.11634 -0.00001 -0.03717 0.01190 -0.02516 3.09118 D91 -0.05474 0.00164 0.08161 -0.00567 0.07593 0.02119 D92 -3.13479 -0.00063 0.02416 -0.00236 0.02171 -3.11308 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.082012 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-3.295553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002003 -0.015134 0.018837 2 6 0 -0.022810 -0.012091 1.539358 3 6 0 1.203575 0.001092 2.084790 4 6 0 2.351889 0.000380 1.099856 5 6 0 2.213385 -1.253271 0.191345 6 6 0 0.800519 -1.258481 -0.461361 7 1 0 0.248493 -2.163604 -0.189398 8 1 0 0.872898 -1.246156 -1.555722 9 1 0 2.365651 -2.151072 0.797877 10 1 0 2.999568 -1.245153 -0.573556 11 6 0 2.200216 1.239018 0.164499 12 6 0 0.791501 1.239971 -0.456722 13 6 0 0.160388 2.531771 0.040220 14 8 0 1.081753 3.248327 0.795272 15 6 0 2.282650 2.552785 0.924270 16 8 0 3.192735 2.993434 1.564907 17 8 0 -0.951743 2.939036 -0.141662 18 1 0 0.809203 1.269555 -1.552337 19 1 0 2.999980 1.231596 -0.584578 20 1 0 3.326346 0.030170 1.593783 21 1 0 1.382320 0.006921 3.157092 22 6 0 -1.327480 -0.011921 2.279704 23 1 0 -1.926378 0.869694 2.015560 24 1 0 -1.931752 -0.891936 2.019448 25 1 0 -1.174189 -0.011842 3.363560 26 1 0 -1.004037 0.001407 -0.409943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520727 0.000000 3 C 2.390021 1.342271 0.000000 4 C 2.586660 2.415060 1.512852 0.000000 5 C 2.540267 2.891061 2.485615 1.554419 0.000000 6 C 1.553747 2.496845 2.869123 2.535523 1.556356 7 H 2.172566 2.773303 3.281772 3.281658 2.198743 8 H 2.180163 3.450324 3.862423 3.285326 2.202090 9 H 3.279629 3.290863 2.763762 2.172585 1.094126 10 H 3.293823 3.888395 3.441733 2.184295 1.096915 11 C 2.535006 2.897820 2.492644 1.559526 2.492468 12 C 1.557161 2.493010 2.857256 2.528702 2.942448 13 C 2.551914 2.958413 3.416553 3.511901 4.308617 14 O 3.524044 3.521938 3.496031 3.500740 4.680780 15 C 3.551812 3.503152 3.003722 2.559375 3.876602 16 O 4.650009 4.401542 3.630585 3.143512 4.569498 17 O 3.108458 3.521065 4.270129 4.592500 5.263494 18 H 2.184167 3.448687 3.872109 3.320364 3.372952 19 H 3.302470 3.898092 3.444813 2.184773 2.719440 20 H 3.678827 3.349865 2.179012 1.092894 2.202893 21 H 3.428470 2.142852 1.087113 2.274275 3.327823 22 C 2.622795 1.500091 2.538582 3.863929 4.294172 23 H 2.913499 2.151251 3.248979 4.460694 4.997237 24 H 2.917299 2.156077 3.260681 4.471181 4.544742 25 H 3.545505 2.157170 2.699848 4.190194 4.804139 26 H 1.093729 2.182376 3.331253 3.679910 3.505363 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 H 1.096822 1.760238 0.000000 9 H 2.198190 2.336071 2.930293 0.000000 10 H 2.201950 2.925670 2.342515 1.761638 0.000000 11 C 2.930589 3.938566 3.301064 3.452716 2.711972 12 C 2.498472 3.456970 2.719422 3.943494 3.326417 13 C 3.876513 4.701812 4.162624 5.231276 4.764747 14 O 4.687167 5.563532 5.076531 5.549947 5.073762 15 C 4.317689 5.255700 4.750760 4.706287 4.145092 16 O 5.282731 6.192027 5.752747 5.266721 4.751417 17 O 4.559800 5.242117 4.779615 6.147930 5.771207 18 H 2.753411 3.736119 2.516520 4.432463 3.475553 19 H 3.324649 4.387965 3.406883 3.708908 2.476773 20 H 3.502006 4.179182 4.191396 2.512811 2.535861 21 H 3.877233 4.146774 4.903094 3.345111 4.254517 22 C 3.687238 3.634542 4.590806 4.517852 5.327785 23 H 4.254436 4.335066 5.006678 5.387884 5.953238 24 H 3.708648 3.354043 4.557782 4.641695 5.582683 25 H 4.481472 4.390628 5.469317 4.867186 5.868746 26 H 2.201450 2.510926 2.528263 4.176936 4.196372 11 12 13 14 15 11 C 0.000000 12 C 1.539609 0.000000 13 C 2.418171 1.521184 0.000000 14 O 2.384567 2.384372 1.390132 0.000000 15 C 1.519879 2.419535 2.299126 1.393762 0.000000 16 O 2.454428 3.595490 3.425337 2.261317 1.197014 17 O 3.594252 2.454585 1.198242 2.260223 3.427346 18 H 2.209836 1.096158 2.133164 3.082384 3.154570 19 H 1.095807 2.212193 3.184982 3.106571 2.129959 20 H 2.184568 3.477590 4.323754 4.004042 2.810896 21 H 3.338058 3.863824 4.193194 4.021847 3.503929 22 C 4.299254 3.680399 3.701271 4.317078 4.631194 23 H 4.537797 3.692715 3.319497 4.024406 4.662577 24 H 5.005493 4.253533 4.473942 5.265130 5.552180 25 H 4.815106 4.474989 4.392681 4.723778 4.947442 26 H 3.482658 2.181784 2.821573 4.042963 4.369436 16 17 18 19 20 16 O 0.000000 17 O 4.482414 0.000000 18 H 4.286047 2.806796 0.000000 19 H 2.785950 4.327545 2.395308 0.000000 20 H 2.966415 5.456677 4.215467 2.509023 0.000000 21 H 3.838218 4.992688 4.909321 4.256377 2.494737 22 C 5.474983 3.835667 4.570792 5.336418 4.704291 23 H 5.560457 3.144152 4.513666 5.582176 5.336085 24 H 6.446943 4.506346 4.994249 5.967605 5.355284 25 H 5.597934 4.587346 5.453610 5.878572 4.836185 26 H 5.519525 2.950318 2.490202 4.192376 4.771579 21 22 23 24 25 21 H 0.000000 22 C 2.848364 0.000000 23 H 3.604852 1.098043 0.000000 24 H 3.617354 1.098774 1.761642 0.000000 25 H 2.564901 1.094642 1.777639 1.776261 0.000000 26 H 4.291675 2.709058 2.736366 2.749665 3.777361 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.194557 0.689225 -0.686985 2 6 0 -1.206734 0.733256 0.833055 3 6 0 -0.892991 -0.444513 1.395296 4 6 0 -0.603048 -1.569472 0.426213 5 6 0 -1.846495 -1.757828 -0.487339 6 6 0 -2.198134 -0.398802 -1.159381 7 1 0 -3.213484 -0.085194 -0.897351 8 1 0 -2.161786 -0.479704 -2.252611 9 1 0 -2.682035 -2.120385 0.118912 10 1 0 -1.639117 -2.527032 -1.241356 11 6 0 0.564759 -1.127092 -0.507945 12 6 0 0.219933 0.229841 -1.148432 13 6 0 1.311872 1.167945 -0.656871 14 8 0 2.230101 0.462790 0.112594 15 6 0 1.853413 -0.871391 0.256267 16 8 0 2.502239 -1.635519 0.910465 17 8 0 1.431627 2.343954 -0.852947 18 1 0 0.259447 0.206169 -2.243622 19 1 0 0.760358 -1.913106 -1.245993 20 1 0 -0.335402 -2.499743 0.933540 21 1 0 -0.849336 -0.602641 2.469961 22 6 0 -1.534542 2.006439 1.555427 23 1 0 -0.827483 2.801944 1.285361 24 1 0 -2.535387 2.370151 1.284638 25 1 0 -1.502837 1.871688 2.641280 26 1 0 -1.425538 1.662408 -1.129486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9744967 0.7648351 0.6014569 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 945.8793901684 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 7.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003069 0.002096 0.004241 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -652.079869063 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000056930 -0.000148633 -0.000061789 2 6 0.000077375 -0.000004473 -0.000163134 3 6 0.000009940 -0.000018298 0.000148076 4 6 0.000115554 -0.000138117 -0.000084163 5 6 -0.000174791 0.000182298 0.000048392 6 6 0.000029797 0.000110643 0.000169071 7 1 0.000009158 -0.000066623 -0.000063088 8 1 0.000011122 -0.000054134 -0.000029739 9 1 0.000045593 -0.000036014 -0.000001676 10 1 0.000032231 -0.000065769 -0.000016400 11 6 -0.000020074 0.000250713 -0.000171551 12 6 -0.000008456 -0.000224454 0.000222232 13 6 0.001426720 0.001024977 -0.000023219 14 8 0.000065798 -0.001082735 -0.000314083 15 6 -0.001390542 0.000286282 -0.000049888 16 8 0.000315655 0.000112444 0.000056343 17 8 -0.000438661 -0.000128657 0.000182293 18 1 -0.000044626 0.000054115 0.000030752 19 1 0.000019994 -0.000069177 0.000029425 20 1 -0.000040026 0.000014109 -0.000005193 21 1 -0.000067845 0.000010504 -0.000007218 22 6 -0.000095524 -0.000020024 0.000015401 23 1 0.000018393 0.000008956 0.000033719 24 1 0.000034445 -0.000001953 0.000013570 25 1 -0.000009251 -0.000001514 0.000002756 26 1 0.000021091 0.000005535 0.000039110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426720 RMS 0.000304168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950395 RMS 0.000120932 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.24D-04 DEPred=-3.30D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.8783D-01 5.0356D-01 Trust test= 9.84D-01 RLast= 1.68D-01 DXMaxT set to 5.04D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00350 0.00559 0.00676 0.00774 0.01031 Eigenvalues --- 0.01125 0.01661 0.01682 0.01961 0.02768 Eigenvalues --- 0.03081 0.03650 0.03826 0.04232 0.04434 Eigenvalues --- 0.04625 0.04854 0.04932 0.04991 0.05025 Eigenvalues --- 0.05399 0.05702 0.06497 0.07117 0.07258 Eigenvalues --- 0.07459 0.07713 0.07774 0.08052 0.08164 Eigenvalues --- 0.08821 0.09481 0.10481 0.12135 0.15953 Eigenvalues --- 0.16001 0.16005 0.16068 0.16388 0.19044 Eigenvalues --- 0.21681 0.24383 0.24499 0.24989 0.24994 Eigenvalues --- 0.26159 0.26337 0.26829 0.27917 0.28227 Eigenvalues --- 0.28717 0.29636 0.30705 0.31153 0.31885 Eigenvalues --- 0.31893 0.31914 0.31920 0.31942 0.31963 Eigenvalues --- 0.31976 0.32162 0.32234 0.32248 0.32396 Eigenvalues --- 0.33247 0.34865 0.42895 0.50674 0.51164 Eigenvalues --- 0.97459 0.99061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.59842418D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.68431 0.08954 0.19691 0.02924 Iteration 1 RMS(Cart)= 0.00175490 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87376 -0.00005 0.00022 -0.00027 -0.00005 2.87371 R2 2.93616 -0.00004 0.00034 -0.00082 -0.00048 2.93567 R3 2.94261 0.00010 -0.00032 0.00043 0.00011 2.94272 R4 2.06685 -0.00003 -0.00014 0.00012 -0.00002 2.06683 R5 2.53652 -0.00007 -0.00011 0.00015 0.00004 2.53657 R6 2.83476 0.00008 -0.00019 0.00051 0.00032 2.83508 R7 2.85888 0.00004 0.00000 0.00029 0.00029 2.85917 R8 2.05435 -0.00002 -0.00007 0.00004 -0.00003 2.05432 R9 2.93743 -0.00005 0.00032 -0.00070 -0.00038 2.93705 R10 2.94708 0.00010 -0.00057 0.00084 0.00027 2.94734 R11 2.06527 -0.00004 -0.00018 0.00015 -0.00003 2.06524 R12 2.94109 -0.00004 0.00012 -0.00044 -0.00034 2.94075 R13 2.06760 0.00003 -0.00016 0.00033 0.00017 2.06777 R14 2.07287 0.00003 -0.00024 0.00047 0.00023 2.07310 R15 2.06832 0.00004 -0.00017 0.00034 0.00018 2.06849 R16 2.07269 0.00003 -0.00026 0.00050 0.00023 2.07293 R17 2.90944 -0.00029 0.00035 -0.00072 -0.00035 2.90909 R18 2.87216 -0.00006 0.00036 -0.00053 -0.00018 2.87198 R19 2.07077 0.00000 -0.00014 0.00026 0.00012 2.07090 R20 2.87462 0.00004 0.00016 -0.00001 0.00014 2.87476 R21 2.07144 -0.00003 -0.00022 0.00030 0.00008 2.07151 R22 2.62697 -0.00095 0.00074 -0.00298 -0.00224 2.62473 R23 2.26435 0.00033 -0.00040 0.00097 0.00057 2.26492 R24 2.63383 -0.00086 0.00060 -0.00271 -0.00211 2.63172 R25 2.26203 0.00031 -0.00040 0.00097 0.00057 2.26260 R26 2.07500 -0.00001 -0.00011 0.00012 0.00001 2.07501 R27 2.07638 -0.00003 -0.00010 0.00008 -0.00002 2.07636 R28 2.06857 0.00000 -0.00010 0.00016 0.00006 2.06863 A1 1.89547 -0.00001 0.00012 -0.00040 -0.00027 1.89520 A2 1.88812 0.00001 0.00010 0.00019 0.00029 1.88840 A3 1.95729 -0.00003 -0.00003 -0.00016 -0.00018 1.95711 A4 1.86507 0.00000 0.00013 -0.00045 -0.00031 1.86476 A5 1.94300 0.00003 -0.00018 0.00044 0.00025 1.94325 A6 1.91181 0.00000 -0.00012 0.00034 0.00021 1.91203 A7 1.97296 0.00005 -0.00018 0.00056 0.00037 1.97333 A8 2.10326 0.00006 -0.00007 0.00026 0.00020 2.10346 A9 2.20693 -0.00010 0.00025 -0.00082 -0.00056 2.20636 A10 2.01413 -0.00006 0.00001 -0.00031 -0.00030 2.01383 A11 2.15447 -0.00003 0.00021 -0.00054 -0.00032 2.15415 A12 2.11458 0.00009 -0.00022 0.00085 0.00062 2.11520 A13 1.88942 -0.00001 0.00028 -0.00060 -0.00032 1.88910 A14 1.89260 0.00002 -0.00017 -0.00037 -0.00054 1.89206 A15 1.96333 -0.00003 -0.00023 0.00016 -0.00006 1.96327 A16 1.85599 -0.00003 0.00026 0.00031 0.00058 1.85657 A17 1.94505 0.00004 -0.00005 0.00026 0.00020 1.94525 A18 1.91360 0.00002 -0.00007 0.00023 0.00016 1.91376 A19 1.90573 0.00002 -0.00018 0.00061 0.00043 1.90615 A20 1.90222 0.00000 0.00029 -0.00055 -0.00026 1.90196 A21 1.91530 0.00003 -0.00028 0.00087 0.00059 1.91589 A22 1.93486 0.00001 -0.00016 0.00021 0.00005 1.93491 A23 1.93716 -0.00002 -0.00011 0.00011 0.00000 1.93716 A24 1.86804 -0.00003 0.00045 -0.00128 -0.00083 1.86722 A25 1.91161 -0.00003 -0.00012 0.00004 -0.00008 1.91154 A26 1.90261 0.00004 0.00006 0.00040 0.00046 1.90307 A27 1.91058 0.00003 -0.00026 0.00057 0.00031 1.91090 A28 1.93523 0.00001 -0.00013 0.00044 0.00030 1.93553 A29 1.93745 0.00000 -0.00004 -0.00014 -0.00018 1.93727 A30 1.86554 -0.00004 0.00049 -0.00130 -0.00081 1.86473 A31 1.90867 0.00004 0.00000 0.00003 0.00003 1.90870 A32 1.96215 0.00006 0.00031 -0.00102 -0.00074 1.96140 A33 1.91095 -0.00008 0.00062 -0.00089 -0.00026 1.91070 A34 1.82430 -0.00016 -0.00004 -0.00045 -0.00044 1.82385 A35 1.97357 0.00004 -0.00077 0.00126 0.00049 1.97407 A36 1.88387 0.00009 -0.00018 0.00109 0.00091 1.88478 A37 1.91790 0.00000 -0.00019 0.00041 0.00022 1.91813 A38 1.95450 0.00019 0.00072 0.00018 0.00086 1.95536 A39 1.91261 -0.00004 0.00005 -0.00011 -0.00005 1.91255 A40 1.82174 -0.00018 0.00013 -0.00057 -0.00040 1.82134 A41 1.96983 0.00007 -0.00041 0.00068 0.00027 1.97011 A42 1.88631 -0.00003 -0.00029 -0.00061 -0.00090 1.88540 A43 1.91791 0.00009 -0.00022 0.00045 0.00033 1.91825 A44 2.24479 -0.00015 0.00061 -0.00153 -0.00097 2.24382 A45 2.12047 0.00006 -0.00049 0.00102 0.00049 2.12095 A46 1.94347 0.00017 -0.00028 0.00052 0.00040 1.94387 A47 1.91598 0.00009 -0.00020 0.00041 0.00038 1.91636 A48 2.24846 -0.00013 0.00040 -0.00124 -0.00082 2.24764 A49 2.11872 0.00005 -0.00044 0.00088 0.00047 2.11919 A50 1.93450 0.00001 0.00003 0.00004 0.00007 1.93456 A51 1.94048 -0.00001 0.00005 -0.00010 -0.00005 1.94043 A52 1.94645 0.00000 -0.00011 0.00006 -0.00005 1.94640 A53 1.86096 0.00003 -0.00036 0.00090 0.00054 1.86150 A54 1.89074 -0.00002 0.00026 -0.00059 -0.00033 1.89041 A55 1.88767 0.00000 0.00013 -0.00030 -0.00017 1.88750 D1 1.01390 0.00002 -0.00004 -0.00051 -0.00055 1.01335 D2 -2.13647 0.00001 0.00009 -0.00007 0.00002 -2.13644 D3 -1.00433 0.00002 -0.00031 0.00012 -0.00019 -1.00453 D4 2.12848 0.00001 -0.00018 0.00056 0.00038 2.12886 D5 -3.11463 0.00003 -0.00020 -0.00033 -0.00054 -3.11517 D6 0.01819 0.00002 -0.00008 0.00011 0.00003 0.01822 D7 -0.96156 -0.00002 -0.00046 -0.00016 -0.00062 -0.96219 D8 1.15865 0.00000 -0.00065 0.00064 -0.00001 1.15864 D9 -3.08956 -0.00001 -0.00017 -0.00038 -0.00055 -3.09011 D10 1.07155 -0.00001 -0.00021 -0.00037 -0.00059 1.07096 D11 -3.09143 0.00001 -0.00041 0.00043 0.00002 -3.09140 D12 -1.05645 0.00000 0.00007 -0.00059 -0.00052 -1.05697 D13 -3.12477 0.00001 -0.00038 0.00001 -0.00037 -3.12514 D14 -1.00455 0.00002 -0.00058 0.00082 0.00024 -1.00432 D15 1.03042 0.00002 -0.00010 -0.00020 -0.00030 1.03012 D16 0.98404 -0.00002 -0.00036 -0.00196 -0.00232 0.98172 D17 -1.03217 0.00009 -0.00084 -0.00162 -0.00248 -1.03464 D18 -3.12519 0.00003 -0.00097 -0.00089 -0.00186 -3.12705 D19 -1.05395 -0.00001 -0.00062 -0.00137 -0.00199 -1.05594 D20 -3.07015 0.00010 -0.00110 -0.00102 -0.00215 -3.07230 D21 1.12001 0.00004 -0.00123 -0.00030 -0.00153 1.11848 D22 3.12235 -0.00005 -0.00042 -0.00182 -0.00223 3.12012 D23 1.10615 0.00007 -0.00089 -0.00148 -0.00239 1.10376 D24 -0.98688 0.00001 -0.00102 -0.00075 -0.00177 -0.98865 D25 -0.00719 0.00001 0.00031 0.00082 0.00112 -0.00607 D26 3.13965 -0.00002 0.00016 0.00000 0.00017 3.13982 D27 -3.13938 0.00002 0.00017 0.00034 0.00051 -3.13888 D28 0.00746 -0.00001 0.00003 -0.00047 -0.00045 0.00701 D29 -1.03567 -0.00002 0.00095 -0.00255 -0.00160 -1.03726 D30 1.03101 0.00002 0.00055 -0.00146 -0.00091 1.03010 D31 3.13937 0.00000 0.00068 -0.00187 -0.00119 3.13818 D32 2.09589 -0.00003 0.00110 -0.00204 -0.00094 2.09495 D33 -2.12062 0.00000 0.00069 -0.00095 -0.00025 -2.12087 D34 -0.01226 -0.00001 0.00082 -0.00136 -0.00054 -0.01280 D35 -1.00318 -0.00002 -0.00025 -0.00027 -0.00051 -1.00369 D36 1.00356 -0.00005 0.00012 -0.00041 -0.00028 1.00328 D37 3.12299 -0.00004 -0.00023 -0.00028 -0.00050 3.12249 D38 2.13330 0.00001 -0.00010 0.00052 0.00041 2.13371 D39 -2.14315 -0.00002 0.00026 0.00037 0.00064 -2.14250 D40 -0.02372 -0.00001 -0.00008 0.00051 0.00043 -0.02330 D41 0.95372 0.00002 -0.00031 -0.00023 -0.00054 0.95318 D42 -1.16216 0.00000 -0.00018 -0.00052 -0.00070 -1.16287 D43 3.08060 0.00002 -0.00073 0.00084 0.00011 3.08071 D44 -1.07689 0.00002 -0.00039 0.00034 -0.00005 -1.07694 D45 3.09042 0.00000 -0.00026 0.00005 -0.00022 3.09020 D46 1.04999 0.00002 -0.00081 0.00141 0.00060 1.05059 D47 3.12171 0.00000 -0.00044 -0.00027 -0.00071 3.12100 D48 1.00583 -0.00002 -0.00031 -0.00056 -0.00088 1.00495 D49 -1.03460 0.00000 -0.00086 0.00080 -0.00006 -1.03466 D50 -0.92780 0.00001 -0.00076 -0.00152 -0.00229 -0.93008 D51 1.09031 -0.00011 -0.00062 -0.00265 -0.00325 1.08706 D52 -3.09910 -0.00001 -0.00022 -0.00254 -0.00276 -3.10186 D53 1.10067 0.00000 -0.00038 -0.00224 -0.00263 1.09805 D54 3.11878 -0.00013 -0.00025 -0.00337 -0.00359 3.11519 D55 -1.07063 -0.00003 0.00016 -0.00325 -0.00310 -1.07372 D56 -3.07753 0.00003 -0.00032 -0.00163 -0.00196 -3.07949 D57 -1.05942 -0.00010 -0.00019 -0.00275 -0.00292 -1.06234 D58 1.03435 0.00001 0.00022 -0.00264 -0.00243 1.03193 D59 -0.00486 0.00001 0.00056 0.00048 0.00104 -0.00382 D60 -2.10530 -0.00002 0.00064 -0.00031 0.00032 -2.10498 D61 2.10695 0.00002 0.00014 0.00113 0.00126 2.10821 D62 2.09106 0.00002 0.00070 0.00032 0.00102 2.09208 D63 -0.00938 -0.00001 0.00078 -0.00048 0.00031 -0.00907 D64 -2.08032 0.00003 0.00028 0.00096 0.00125 -2.07907 D65 -2.11848 -0.00002 0.00109 -0.00107 0.00002 -2.11847 D66 2.06426 -0.00005 0.00118 -0.00187 -0.00069 2.06357 D67 -0.00668 -0.00001 0.00067 -0.00043 0.00025 -0.00643 D68 -0.02985 0.00000 0.00081 0.00229 0.00310 -0.02675 D69 2.06883 0.00012 0.00164 0.00238 0.00401 2.07284 D70 -2.17035 0.00001 0.00117 0.00165 0.00282 -2.16753 D71 -2.13429 -0.00001 0.00047 0.00373 0.00421 -2.13008 D72 -0.03560 0.00011 0.00130 0.00382 0.00511 -0.03049 D73 2.00840 0.00000 0.00083 0.00308 0.00393 2.01232 D74 2.10437 -0.00005 0.00109 0.00204 0.00314 2.10750 D75 -2.08013 0.00008 0.00191 0.00214 0.00404 -2.07609 D76 -0.03613 -0.00004 0.00145 0.00140 0.00285 -0.03328 D77 -2.05717 -0.00003 -0.00325 0.00058 -0.00269 -2.05986 D78 1.07639 0.00004 -0.00151 0.00693 0.00541 1.08180 D79 0.01124 -0.00004 -0.00311 -0.00018 -0.00331 0.00793 D80 -3.13838 0.00003 -0.00137 0.00617 0.00479 -3.13359 D81 2.11661 -0.00004 -0.00410 0.00158 -0.00252 2.11409 D82 -1.03302 0.00004 -0.00236 0.00794 0.00558 -1.02743 D83 2.12417 -0.00014 0.00109 -0.00612 -0.00501 2.11917 D84 -1.01234 0.00014 0.00354 0.00591 0.00945 -1.00289 D85 0.05020 -0.00013 0.00087 -0.00636 -0.00548 0.04472 D86 -3.08631 0.00015 0.00331 0.00567 0.00898 -3.07733 D87 -2.05067 -0.00010 0.00140 -0.00655 -0.00514 -2.05581 D88 1.09600 0.00019 0.00385 0.00548 0.00932 1.10532 D89 -0.04576 0.00011 -0.00299 0.00659 0.00361 -0.04215 D90 3.09118 -0.00015 -0.00522 -0.00444 -0.00966 3.08152 D91 0.02119 -0.00004 0.00390 -0.00398 -0.00010 0.02109 D92 -3.11308 -0.00010 0.00229 -0.00977 -0.00749 -3.12057 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008764 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-1.061321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002217 -0.014739 0.018609 2 6 0 -0.022135 -0.011535 1.539111 3 6 0 1.204246 0.000365 2.084639 4 6 0 2.352444 -0.000149 1.099332 5 6 0 2.212957 -1.253233 0.190531 6 6 0 0.799851 -1.258470 -0.461227 7 1 0 0.247695 -2.163564 -0.189054 8 1 0 0.871769 -1.247134 -1.555753 9 1 0 2.365786 -2.151221 0.796807 10 1 0 2.998760 -1.245839 -0.574942 11 6 0 2.200388 1.239568 0.165231 12 6 0 0.792652 1.239548 -0.457747 13 6 0 0.161860 2.532976 0.035583 14 8 0 1.079534 3.246974 0.795357 15 6 0 2.278981 2.551818 0.927839 16 8 0 3.189554 2.994325 1.567066 17 8 0 -0.952873 2.935834 -0.142134 18 1 0 0.811482 1.267677 -1.553423 19 1 0 3.001551 1.234110 -0.582461 20 1 0 3.326983 0.029068 1.593101 21 1 0 1.382576 0.005936 3.156996 22 6 0 -1.326581 -0.010621 2.280193 23 1 0 -1.924518 0.872098 2.017529 24 1 0 -1.931787 -0.889878 2.019599 25 1 0 -1.172694 -0.011732 3.363996 26 1 0 -1.004011 0.002310 -0.409680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520701 0.000000 3 C 2.390310 1.342294 0.000000 4 C 2.586840 2.414986 1.513006 0.000000 5 C 2.539842 2.890695 2.485287 1.554218 0.000000 6 C 1.553490 2.496370 2.868734 2.535599 1.556176 7 H 2.172748 2.773191 3.281350 3.281808 2.198873 8 H 2.180260 3.450211 3.862545 3.285856 2.201893 9 H 3.279726 3.291114 2.763514 2.172282 1.094216 10 H 3.293505 3.888255 3.441899 2.184641 1.097036 11 C 2.535101 2.896966 2.492398 1.559668 2.492960 12 C 1.557221 2.493297 2.858095 2.528694 2.941341 13 C 2.552768 2.961248 3.420427 3.513822 4.308873 14 O 3.521749 3.519194 3.495464 3.500930 4.679992 15 C 3.549305 3.498509 3.000525 2.558778 3.876389 16 O 4.648795 4.398968 3.629479 3.144265 4.570594 17 O 3.105465 3.518500 4.269503 4.591988 5.261314 18 H 2.184212 3.448923 3.872446 3.319496 3.370533 19 H 3.304075 3.898125 3.444685 2.184757 2.721446 20 H 3.678996 3.349799 2.179092 1.092880 2.202851 21 H 3.428599 2.142678 1.087098 2.274789 3.327906 22 C 2.623067 1.500261 2.538395 3.863905 4.294078 23 H 2.914527 2.151454 3.248628 4.460527 4.997365 24 H 2.917225 2.156183 3.260593 4.471369 4.544934 25 H 3.545707 2.157311 2.699397 4.189920 4.803628 26 H 1.093717 2.182215 3.331371 3.680070 3.505072 6 7 8 9 10 6 C 0.000000 7 H 1.094600 0.000000 8 H 1.096945 1.759881 0.000000 9 H 2.198136 2.336317 2.929846 0.000000 10 H 2.201883 2.925659 2.342239 1.761268 0.000000 11 C 2.931577 3.939521 3.303135 3.453070 2.713392 12 C 2.498031 3.456926 2.719459 3.942837 3.325325 13 C 3.876715 4.702692 4.162397 5.232442 4.764471 14 O 4.685750 5.561918 5.076208 5.549320 5.074102 15 C 4.316900 5.254369 4.751896 4.705665 4.147123 16 O 5.283078 6.192116 5.754485 5.267687 4.754322 17 O 4.556978 5.239029 4.777537 6.145993 5.769671 18 H 2.752171 3.735340 2.515534 4.430383 3.472660 19 H 3.327932 4.391204 3.411720 3.710396 2.479961 20 H 3.502058 4.179201 4.191903 2.512299 2.536440 21 H 3.876833 4.146171 4.903174 3.345224 4.255156 22 C 3.687035 3.634651 4.590881 4.518426 5.327863 23 H 4.255084 4.336215 5.007865 5.388629 5.953589 24 H 3.708397 3.354186 4.557489 4.642772 5.582888 25 H 4.480806 4.389994 5.469002 4.867105 5.868498 26 H 2.201396 2.511266 2.528467 4.177181 4.196113 11 12 13 14 15 11 C 0.000000 12 C 1.539423 0.000000 13 C 2.417708 1.521260 0.000000 14 O 2.383915 2.383764 1.388947 0.000000 15 C 1.519786 2.418900 2.297538 1.392647 0.000000 16 O 2.454131 3.595031 3.424210 2.260874 1.197316 17 O 3.593723 2.454355 1.198543 2.259728 3.425958 18 H 2.209892 1.096198 2.132588 3.083218 3.155825 19 H 1.095872 2.212423 3.183218 3.105504 2.130603 20 H 2.184797 3.477653 4.325901 4.005289 2.811609 21 H 3.337862 3.864735 4.197536 4.021630 3.500600 22 C 4.298319 3.681085 3.704540 4.313473 4.625476 23 H 4.536617 3.693917 3.322589 4.019710 4.655994 24 H 5.004806 4.253735 4.476115 5.261214 5.546871 25 H 4.814097 4.475936 4.397147 4.721186 4.941731 26 H 3.482744 2.181987 2.821664 4.039940 4.366576 16 17 18 19 20 16 O 0.000000 17 O 4.481571 0.000000 18 H 4.286489 2.808458 0.000000 19 H 2.784631 4.327496 2.395891 0.000000 20 H 2.968553 5.456875 4.214559 2.508207 0.000000 21 H 3.837123 4.992282 4.909805 4.255941 2.495400 22 C 5.471171 3.832613 4.571867 5.336372 4.704181 23 H 5.555222 3.141217 4.515958 5.581859 5.335644 24 H 6.443597 4.501937 4.994702 5.968238 5.355466 25 H 5.594152 4.585784 5.454800 5.878007 4.835785 26 H 5.517759 2.946143 2.491047 4.194247 4.771725 21 22 23 24 25 21 H 0.000000 22 C 2.847558 0.000000 23 H 3.603538 1.098050 0.000000 24 H 3.616788 1.098762 1.761993 0.000000 25 H 2.563701 1.094674 1.777461 1.776166 0.000000 26 H 4.291502 2.709176 2.737738 2.749212 3.777471 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.193044 0.691116 -0.686231 2 6 0 -1.204107 0.733974 0.833825 3 6 0 -0.893287 -0.444918 1.395392 4 6 0 -0.605544 -1.569700 0.425207 5 6 0 -1.849456 -1.754424 -0.488112 6 6 0 -2.199263 -0.394230 -1.158330 7 1 0 -3.213960 -0.078932 -0.895413 8 1 0 -2.164674 -0.474425 -2.251793 9 1 0 -2.685332 -2.116496 0.118126 10 1 0 -1.644533 -2.523399 -1.243210 11 6 0 0.563469 -1.128129 -0.508060 12 6 0 0.219888 0.228496 -1.149419 13 6 0 1.315313 1.164574 -0.661533 14 8 0 2.229342 0.460495 0.111771 15 6 0 1.850503 -0.871587 0.258412 16 8 0 2.500315 -1.637165 0.910486 17 8 0 1.431992 2.341967 -0.852941 18 1 0 0.257674 0.203872 -2.244689 19 1 0 0.759626 -1.914941 -1.245207 20 1 0 -0.339724 -2.500899 0.931760 21 1 0 -0.849703 -0.603333 2.470002 22 6 0 -1.528656 2.007303 1.557760 23 1 0 -0.819111 2.801128 1.289242 24 1 0 -2.528526 2.373908 1.287319 25 1 0 -1.497632 1.871067 2.643481 26 1 0 -1.422185 1.665224 -1.127622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9746169 0.7650204 0.6018949 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 945.9942576961 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 7.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000222 0.000682 Ang= -0.08 deg. 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(RB3LYP) = -652.079869628 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000057629 0.000009333 0.000025027 2 6 0.000005850 -0.000027252 -0.000012501 3 6 -0.000017547 0.000033388 0.000024225 4 6 -0.000030592 -0.000108534 -0.000026742 5 6 0.000042032 -0.000039169 0.000037318 6 6 0.000033410 -0.000005699 -0.000028454 7 1 0.000026641 0.000007214 0.000007041 8 1 0.000011381 0.000004221 0.000032923 9 1 0.000005932 -0.000004370 -0.000014364 10 1 -0.000017554 0.000012131 0.000016597 11 6 -0.000052387 -0.000104916 0.000108861 12 6 0.000124717 0.000158692 -0.000357783 13 6 -0.000061933 -0.000245207 0.001114785 14 8 0.000022305 -0.000324620 -0.000187537 15 6 0.000037850 0.000626663 -0.000716062 16 8 -0.000195773 -0.000156836 0.000230543 17 8 0.000125526 0.000196316 -0.000326814 18 1 0.000034772 -0.000105881 0.000021324 19 1 -0.000021958 0.000050301 0.000084276 20 1 -0.000028078 0.000021913 -0.000021693 21 1 -0.000019420 -0.000000540 -0.000009920 22 6 -0.000029637 -0.000004420 0.000009395 23 1 0.000006762 -0.000026712 -0.000004374 24 1 0.000007667 0.000023495 -0.000005438 25 1 0.000012102 -0.000008395 -0.000014876 26 1 0.000035562 0.000018885 0.000014241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114785 RMS 0.000192358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354795 RMS 0.000064695 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.64D-07 DEPred=-1.06D-05 R= 5.32D-02 Trust test= 5.32D-02 RLast= 2.98D-02 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00358 0.00565 0.00671 0.00776 0.01125 Eigenvalues --- 0.01658 0.01681 0.01960 0.02060 0.02743 Eigenvalues --- 0.03384 0.03675 0.03765 0.04412 0.04597 Eigenvalues --- 0.04758 0.04911 0.04958 0.05013 0.05124 Eigenvalues --- 0.05315 0.05830 0.06498 0.07118 0.07229 Eigenvalues --- 0.07604 0.07724 0.07775 0.08040 0.08512 Eigenvalues --- 0.08779 0.09506 0.10487 0.12039 0.15780 Eigenvalues --- 0.16001 0.16014 0.16069 0.16433 0.19139 Eigenvalues --- 0.20361 0.23357 0.24555 0.24988 0.24995 Eigenvalues --- 0.26010 0.26332 0.26809 0.27926 0.28109 Eigenvalues --- 0.28735 0.29610 0.30680 0.31319 0.31635 Eigenvalues --- 0.31902 0.31903 0.31920 0.31942 0.31967 Eigenvalues --- 0.31983 0.32138 0.32215 0.32247 0.32318 Eigenvalues --- 0.33138 0.33861 0.37252 0.50662 0.51156 Eigenvalues --- 0.97554 0.99076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.47517689D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63374 0.65046 -0.08670 -0.21047 0.01296 Iteration 1 RMS(Cart)= 0.00088984 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87371 -0.00003 -0.00005 -0.00005 -0.00010 2.87361 R2 2.93567 0.00003 -0.00016 0.00017 0.00002 2.93569 R3 2.94272 -0.00002 -0.00008 0.00018 0.00010 2.94282 R4 2.06683 -0.00004 0.00005 -0.00015 -0.00009 2.06673 R5 2.53657 -0.00004 0.00010 -0.00018 -0.00008 2.53649 R6 2.83508 0.00000 0.00010 -0.00008 0.00003 2.83511 R7 2.85917 0.00002 0.00015 -0.00010 0.00005 2.85921 R8 2.05432 -0.00001 0.00001 -0.00003 -0.00002 2.05429 R9 2.93705 0.00000 -0.00025 0.00014 -0.00010 2.93695 R10 2.94734 0.00009 0.00001 0.00032 0.00033 2.94768 R11 2.06524 -0.00004 0.00007 -0.00018 -0.00011 2.06514 R12 2.94075 -0.00001 0.00005 -0.00027 -0.00022 2.94053 R13 2.06777 0.00000 0.00003 0.00003 0.00006 2.06783 R14 2.07310 -0.00003 0.00011 -0.00014 -0.00003 2.07307 R15 2.06849 -0.00002 0.00003 0.00001 0.00003 2.06853 R16 2.07293 -0.00003 0.00012 -0.00016 -0.00004 2.07289 R17 2.90909 -0.00010 0.00011 -0.00036 -0.00026 2.90883 R18 2.87198 0.00004 -0.00014 0.00020 0.00006 2.87204 R19 2.07090 -0.00007 0.00008 -0.00023 -0.00015 2.07075 R20 2.87476 0.00007 -0.00011 0.00035 0.00024 2.87501 R21 2.07151 -0.00002 0.00015 -0.00026 -0.00011 2.07140 R22 2.62473 -0.00035 -0.00018 -0.00099 -0.00117 2.62356 R23 2.26492 -0.00001 0.00023 -0.00014 0.00009 2.26501 R24 2.63172 -0.00031 -0.00019 -0.00086 -0.00105 2.63068 R25 2.26260 -0.00008 0.00025 -0.00021 0.00004 2.26264 R26 2.07501 -0.00002 0.00002 -0.00006 -0.00004 2.07498 R27 2.07636 -0.00003 0.00004 -0.00011 -0.00007 2.07628 R28 2.06863 -0.00001 0.00001 0.00000 0.00001 2.06865 A1 1.89520 0.00001 -0.00008 0.00013 0.00005 1.89525 A2 1.88840 0.00001 -0.00027 0.00006 -0.00021 1.88819 A3 1.95711 -0.00001 0.00002 -0.00012 -0.00011 1.95700 A4 1.86476 -0.00003 0.00001 0.00029 0.00029 1.86505 A5 1.94325 0.00002 0.00011 0.00008 0.00019 1.94344 A6 1.91203 0.00000 0.00020 -0.00041 -0.00021 1.91182 A7 1.97333 -0.00001 0.00011 -0.00010 0.00002 1.97334 A8 2.10346 0.00002 0.00000 0.00014 0.00014 2.10360 A9 2.20636 -0.00001 -0.00011 -0.00005 -0.00016 2.20620 A10 2.01383 0.00001 0.00008 -0.00023 -0.00014 2.01369 A11 2.15415 -0.00002 -0.00013 0.00003 -0.00010 2.15405 A12 2.11520 0.00001 0.00005 0.00019 0.00024 2.11544 A13 1.88910 0.00001 -0.00018 0.00011 -0.00007 1.88904 A14 1.89206 0.00000 0.00013 0.00010 0.00023 1.89230 A15 1.96327 0.00000 0.00014 -0.00017 -0.00003 1.96324 A16 1.85657 0.00001 -0.00034 0.00037 0.00002 1.85659 A17 1.94525 0.00000 0.00001 0.00003 0.00004 1.94530 A18 1.91376 -0.00001 0.00021 -0.00039 -0.00019 1.91357 A19 1.90615 -0.00003 0.00008 -0.00016 -0.00009 1.90607 A20 1.90196 0.00003 -0.00017 0.00046 0.00030 1.90226 A21 1.91589 0.00000 0.00010 -0.00008 0.00002 1.91592 A22 1.93491 0.00000 0.00020 -0.00016 0.00004 1.93495 A23 1.93716 0.00001 0.00005 -0.00023 -0.00018 1.93699 A24 1.86722 -0.00001 -0.00027 0.00018 -0.00009 1.86713 A25 1.91154 0.00001 0.00019 -0.00017 0.00002 1.91155 A26 1.90307 0.00000 -0.00027 0.00050 0.00023 1.90330 A27 1.91090 0.00000 0.00021 -0.00018 0.00003 1.91093 A28 1.93553 -0.00001 0.00004 -0.00014 -0.00010 1.93544 A29 1.93727 -0.00001 0.00009 -0.00018 -0.00009 1.93718 A30 1.86473 0.00001 -0.00028 0.00019 -0.00009 1.86464 A31 1.90870 -0.00005 0.00010 -0.00019 -0.00009 1.90861 A32 1.96140 0.00014 0.00028 0.00017 0.00047 1.96187 A33 1.91070 -0.00001 -0.00011 -0.00017 -0.00029 1.91041 A34 1.82385 -0.00007 0.00007 -0.00026 -0.00022 1.82363 A35 1.97407 0.00005 0.00017 0.00013 0.00030 1.97437 A36 1.88478 -0.00006 -0.00050 0.00035 -0.00015 1.88464 A37 1.91813 0.00006 0.00008 -0.00013 -0.00005 1.91808 A38 1.95536 -0.00005 -0.00057 0.00010 -0.00045 1.95491 A39 1.91255 -0.00004 0.00013 -0.00014 -0.00001 1.91254 A40 1.82134 -0.00007 -0.00009 -0.00027 -0.00038 1.82096 A41 1.97011 -0.00002 0.00009 0.00006 0.00014 1.97025 A42 1.88540 0.00011 0.00035 0.00038 0.00074 1.88614 A43 1.91825 0.00003 0.00000 0.00031 0.00023 1.91847 A44 2.24382 0.00001 -0.00025 0.00007 -0.00016 2.24366 A45 2.12095 -0.00003 0.00040 -0.00038 0.00004 2.12099 A46 1.94387 0.00007 0.00029 -0.00012 0.00008 1.94395 A47 1.91636 0.00003 -0.00001 0.00034 0.00020 1.91655 A48 2.24764 0.00000 -0.00014 -0.00001 -0.00020 2.24744 A49 2.11919 -0.00004 0.00037 -0.00033 -0.00001 2.11918 A50 1.93456 0.00000 -0.00001 0.00003 0.00001 1.93458 A51 1.94043 0.00001 0.00000 0.00001 0.00001 1.94044 A52 1.94640 -0.00002 0.00006 -0.00020 -0.00014 1.94626 A53 1.86150 -0.00001 0.00019 -0.00013 0.00006 1.86156 A54 1.89041 0.00001 -0.00014 0.00015 0.00002 1.89043 A55 1.88750 0.00001 -0.00010 0.00015 0.00005 1.88755 D1 1.01335 -0.00001 0.00012 0.00021 0.00033 1.01369 D2 -2.13644 -0.00002 -0.00008 -0.00011 -0.00019 -2.13663 D3 -1.00453 0.00002 0.00030 -0.00024 0.00008 -1.00445 D4 2.12886 0.00001 0.00010 -0.00055 -0.00045 2.12841 D5 -3.11517 0.00002 0.00022 0.00031 0.00054 -3.11463 D6 0.01822 0.00001 0.00002 0.00000 0.00002 0.01824 D7 -0.96219 0.00000 0.00062 -0.00005 0.00057 -0.96162 D8 1.15864 -0.00001 0.00063 -0.00002 0.00061 1.15925 D9 -3.09011 0.00000 0.00026 0.00039 0.00065 -3.08946 D10 1.07096 0.00000 0.00027 0.00023 0.00050 1.07146 D11 -3.09140 0.00000 0.00028 0.00027 0.00054 -3.09086 D12 -1.05697 0.00000 -0.00010 0.00068 0.00058 -1.05638 D13 -3.12514 0.00000 0.00058 -0.00004 0.00054 -3.12460 D14 -1.00432 -0.00001 0.00059 -0.00001 0.00058 -1.00373 D15 1.03012 0.00000 0.00021 0.00041 0.00062 1.03074 D16 0.98172 -0.00001 0.00097 0.00023 0.00120 0.98292 D17 -1.03464 0.00006 0.00138 0.00058 0.00197 -1.03267 D18 -3.12705 -0.00002 0.00123 0.00012 0.00135 -3.12571 D19 -1.05594 -0.00001 0.00120 -0.00010 0.00110 -1.05484 D20 -3.07230 0.00006 0.00160 0.00025 0.00187 -3.07043 D21 1.11848 -0.00002 0.00145 -0.00021 0.00124 1.11972 D22 3.12012 -0.00002 0.00095 -0.00013 0.00081 3.12094 D23 1.10376 0.00005 0.00135 0.00021 0.00158 1.10534 D24 -0.98865 -0.00003 0.00120 -0.00025 0.00095 -0.98769 D25 -0.00607 0.00000 -0.00060 -0.00003 -0.00063 -0.00670 D26 3.13982 -0.00001 -0.00020 -0.00010 -0.00030 3.13951 D27 -3.13888 0.00001 -0.00038 0.00031 -0.00008 -3.13895 D28 0.00701 0.00000 0.00002 0.00024 0.00025 0.00726 D29 -1.03726 0.00000 -0.00011 -0.00039 -0.00050 -1.03777 D30 1.03010 0.00000 0.00011 -0.00053 -0.00041 1.02969 D31 3.13818 0.00000 0.00003 -0.00047 -0.00044 3.13774 D32 2.09495 -0.00001 -0.00035 -0.00075 -0.00110 2.09385 D33 -2.12087 -0.00001 -0.00012 -0.00088 -0.00101 -2.12188 D34 -0.01280 -0.00001 -0.00020 -0.00083 -0.00103 -0.01383 D35 -1.00369 -0.00002 0.00042 -0.00026 0.00016 -1.00353 D36 1.00328 0.00000 0.00000 0.00028 0.00027 1.00355 D37 3.12249 -0.00002 0.00044 -0.00026 0.00018 3.12267 D38 2.13371 -0.00001 0.00003 -0.00019 -0.00016 2.13355 D39 -2.14250 0.00001 -0.00040 0.00035 -0.00005 -2.14255 D40 -0.02330 -0.00001 0.00005 -0.00019 -0.00014 -0.02344 D41 0.95318 0.00000 0.00037 0.00041 0.00078 0.95396 D42 -1.16287 0.00001 0.00018 0.00041 0.00059 -1.16227 D43 3.08071 -0.00001 0.00054 -0.00003 0.00052 3.08122 D44 -1.07694 -0.00001 0.00048 0.00005 0.00053 -1.07641 D45 3.09020 0.00000 0.00029 0.00005 0.00035 3.09055 D46 1.05059 -0.00002 0.00065 -0.00038 0.00027 1.05086 D47 3.12100 0.00000 0.00044 0.00028 0.00072 3.12172 D48 1.00495 0.00000 0.00025 0.00029 0.00054 1.00549 D49 -1.03466 -0.00001 0.00061 -0.00015 0.00046 -1.03420 D50 -0.93008 0.00000 0.00127 -0.00028 0.00100 -0.92909 D51 1.08706 -0.00004 0.00159 -0.00063 0.00095 1.08801 D52 -3.10186 -0.00003 0.00106 -0.00019 0.00087 -3.10099 D53 1.09805 0.00001 0.00095 0.00009 0.00104 1.09909 D54 3.11519 -0.00002 0.00127 -0.00026 0.00099 3.11618 D55 -1.07372 -0.00001 0.00074 0.00017 0.00092 -1.07281 D56 -3.07949 0.00001 0.00088 0.00012 0.00100 -3.07848 D57 -1.06234 -0.00002 0.00119 -0.00023 0.00095 -1.06139 D58 1.03193 -0.00001 0.00067 0.00021 0.00087 1.03280 D59 -0.00382 -0.00001 -0.00078 -0.00019 -0.00097 -0.00479 D60 -2.10498 -0.00001 -0.00060 -0.00060 -0.00121 -2.10618 D61 2.10821 -0.00001 -0.00034 -0.00064 -0.00097 2.10723 D62 2.09208 0.00000 -0.00082 0.00019 -0.00063 2.09145 D63 -0.00907 0.00000 -0.00064 -0.00023 -0.00087 -0.00994 D64 -2.07907 0.00000 -0.00037 -0.00026 -0.00064 -2.07971 D65 -2.11847 0.00000 -0.00099 0.00016 -0.00083 -2.11929 D66 2.06357 0.00000 -0.00081 -0.00026 -0.00107 2.06250 D67 -0.00643 0.00000 -0.00055 -0.00029 -0.00083 -0.00727 D68 -0.02675 0.00002 -0.00155 -0.00002 -0.00157 -0.02832 D69 2.07284 -0.00004 -0.00224 -0.00011 -0.00234 2.07050 D70 -2.16753 0.00004 -0.00184 0.00022 -0.00162 -2.16915 D71 -2.13008 -0.00008 -0.00198 0.00003 -0.00195 -2.13203 D72 -0.03049 -0.00014 -0.00266 -0.00006 -0.00273 -0.03321 D73 2.01232 -0.00006 -0.00226 0.00027 -0.00200 2.01032 D74 2.10750 0.00001 -0.00150 -0.00029 -0.00180 2.10571 D75 -2.07609 -0.00005 -0.00219 -0.00039 -0.00257 -2.07866 D76 -0.03328 0.00003 -0.00179 -0.00006 -0.00185 -0.03513 D77 -2.05986 0.00015 0.00194 0.00056 0.00250 -2.05736 D78 1.08180 -0.00011 -0.00365 0.00016 -0.00349 1.07831 D79 0.00793 0.00012 0.00225 0.00025 0.00250 0.01044 D80 -3.13359 -0.00014 -0.00334 -0.00015 -0.00349 -3.13707 D81 2.11409 0.00011 0.00224 0.00043 0.00267 2.11676 D82 -1.02743 -0.00015 -0.00335 0.00003 -0.00332 -1.03076 D83 2.11917 0.00014 0.00210 -0.00039 0.00170 2.12087 D84 -1.00289 -0.00017 -0.00508 -0.00089 -0.00598 -1.00887 D85 0.04472 0.00013 0.00235 -0.00012 0.00222 0.04694 D86 -3.07733 -0.00017 -0.00483 -0.00063 -0.00546 -3.08279 D87 -2.05581 0.00013 0.00213 -0.00024 0.00190 -2.05392 D88 1.10532 -0.00017 -0.00504 -0.00074 -0.00578 1.09953 D89 -0.04215 -0.00006 -0.00101 0.00030 -0.00071 -0.04286 D90 3.08152 0.00022 0.00557 0.00077 0.00633 3.08785 D91 0.02109 -0.00004 -0.00084 -0.00035 -0.00118 0.01991 D92 -3.12057 0.00020 0.00427 0.00002 0.00429 -3.11628 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005512 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-5.261258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002273 -0.015061 0.018465 2 6 0 -0.022299 -0.011826 1.538911 3 6 0 1.203949 0.000863 2.084618 4 6 0 2.352188 0.000173 1.099321 5 6 0 2.212973 -1.253374 0.191207 6 6 0 0.800339 -1.258554 -0.461303 7 1 0 0.248292 -2.163956 -0.189864 8 1 0 0.872969 -1.246855 -1.555758 9 1 0 2.365364 -2.151242 0.797824 10 1 0 2.999065 -1.246500 -0.573953 11 6 0 2.200199 1.239528 0.164434 12 6 0 0.792157 1.239778 -0.457518 13 6 0 0.161541 2.532416 0.038500 14 8 0 1.080061 3.246600 0.795946 15 6 0 2.279845 2.552599 0.925583 16 8 0 3.189990 2.993720 1.566410 17 8 0 -0.951948 2.937632 -0.141955 18 1 0 0.810067 1.268809 -1.553126 19 1 0 3.001010 1.232962 -0.583509 20 1 0 3.326642 0.029872 1.593102 21 1 0 1.381994 0.006854 3.157007 22 6 0 -1.326760 -0.011033 2.279993 23 1 0 -1.924572 0.871858 2.017707 24 1 0 -1.932034 -0.890111 2.019117 25 1 0 -1.172722 -0.012547 3.363782 26 1 0 -1.003895 0.001890 -0.409842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520647 0.000000 3 C 2.390244 1.342253 0.000000 4 C 2.586616 2.414865 1.513031 0.000000 5 C 2.539774 2.890361 2.485205 1.554166 0.000000 6 C 1.553500 2.496381 2.868927 2.535385 1.556062 7 H 2.172941 2.773724 3.282223 3.282047 2.198715 8 H 2.180276 3.450185 3.862471 3.285211 2.201713 9 H 3.279461 3.290478 2.763382 2.172479 1.094246 10 H 3.293656 3.888092 3.441854 2.184603 1.097023 11 C 2.534991 2.897338 2.492772 1.559845 2.493078 12 C 1.557273 2.493106 2.857785 2.528648 2.942000 13 C 2.552530 2.959425 3.417891 3.512340 4.308584 14 O 3.522008 3.519167 3.494400 3.499947 4.679633 15 C 3.550081 3.500331 3.002045 2.559355 3.876753 16 O 4.648703 4.399189 3.629062 3.143471 4.569852 17 O 3.107196 3.519781 4.269676 4.592031 5.262343 18 H 2.184206 3.448702 3.872468 3.320098 3.372277 19 H 3.303386 3.898020 3.444764 2.184641 2.720855 20 H 3.678713 3.349639 2.179049 1.092823 2.202791 21 H 3.428492 2.142574 1.087085 2.274949 3.327863 22 C 2.623138 1.500274 2.538268 3.863777 4.293734 23 H 2.914846 2.151461 3.248193 4.460263 4.997199 24 H 2.917167 2.156170 3.260754 4.471374 4.544700 25 H 3.545668 2.157227 2.699075 4.189623 4.802897 26 H 1.093668 2.182053 3.331202 3.679792 3.505023 6 7 8 9 10 6 C 0.000000 7 H 1.094618 0.000000 8 H 1.096925 1.759819 0.000000 9 H 2.198089 2.336168 2.929933 0.000000 10 H 2.201643 2.925065 2.341843 1.761223 0.000000 11 C 2.931137 3.939438 3.301923 3.453373 2.713621 12 C 2.498348 3.457287 2.719559 3.943333 3.326497 13 C 3.876767 4.702721 4.163013 5.231641 4.765171 14 O 4.685652 5.562174 5.075878 5.548758 5.074165 15 C 4.317092 5.255219 4.751021 4.706353 4.147173 16 O 5.282413 6.191907 5.753173 5.267008 4.753638 17 O 4.558560 5.241094 4.779026 6.146900 5.770970 18 H 2.753133 3.736034 2.516452 4.432005 3.475238 19 H 3.326490 4.389928 3.409299 3.710117 2.479481 20 H 3.501832 4.179484 4.191165 2.512724 2.536249 21 H 3.877080 4.147196 4.903167 3.345167 4.255101 22 C 3.687216 3.635389 4.591193 4.517643 5.327678 23 H 4.255501 4.337150 5.008476 5.388024 5.953684 24 H 3.708652 3.355010 4.557964 4.642159 5.582721 25 H 4.480712 4.390471 5.469026 4.865821 5.867897 26 H 2.201506 2.511424 2.528855 4.176882 4.196321 11 12 13 14 15 11 C 0.000000 12 C 1.539287 0.000000 13 C 2.417342 1.521389 0.000000 14 O 2.383664 2.383568 1.388330 0.000000 15 C 1.519819 2.418612 2.296635 1.392094 0.000000 16 O 2.454061 3.594746 3.423275 2.260390 1.197335 17 O 3.593531 2.454423 1.198592 2.259243 3.425255 18 H 2.209827 1.096139 2.133204 3.082643 3.154736 19 H 1.095792 2.212453 3.184032 3.106072 2.130465 20 H 2.184773 3.477431 4.324047 4.003739 2.811676 21 H 3.338329 3.864298 4.194408 4.020166 3.502315 22 C 4.298713 3.680802 3.702495 4.313625 4.627552 23 H 4.536908 3.693606 3.320630 4.019940 4.657762 24 H 5.005053 4.253395 4.474326 5.261297 5.548693 25 H 4.814573 4.475645 4.394838 4.721319 4.944189 26 H 3.482493 2.181844 2.821846 4.040414 4.367199 16 17 18 19 20 16 O 0.000000 17 O 4.480771 0.000000 18 H 4.286124 2.807324 0.000000 19 H 2.785343 4.327441 2.396179 0.000000 20 H 2.967117 5.456356 4.215076 2.508206 0.000000 21 H 3.836694 4.991983 4.909683 4.256292 2.495594 22 C 5.471634 3.834180 4.571305 5.336362 4.704003 23 H 5.555602 3.142858 4.515160 5.581942 5.335211 24 H 6.443929 4.503600 4.994094 5.967916 5.355514 25 H 5.594769 4.587209 5.454293 5.878132 4.835430 26 H 5.517725 2.948396 2.490510 4.193443 4.771386 21 22 23 24 25 21 H 0.000000 22 C 2.847248 0.000000 23 H 3.602723 1.098030 0.000000 24 H 3.616921 1.098722 1.761986 0.000000 25 H 2.563143 1.094682 1.777461 1.776175 0.000000 26 H 4.291259 2.709173 2.738154 2.748991 3.777426 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.193360 0.690713 -0.686856 2 6 0 -1.204650 0.734468 0.833120 3 6 0 -0.893124 -0.443835 1.395433 4 6 0 -0.605363 -1.569120 0.425798 5 6 0 -1.849533 -1.754673 -0.486914 6 6 0 -2.199133 -0.395246 -1.158530 7 1 0 -3.214146 -0.080063 -0.896622 8 1 0 -2.163869 -0.476526 -2.251871 9 1 0 -2.685468 -2.116053 0.119709 10 1 0 -1.644912 -2.524381 -1.241327 11 6 0 0.563424 -1.128079 -0.508298 12 6 0 0.220051 0.228621 -1.149284 13 6 0 1.314634 1.164632 -0.658981 14 8 0 2.228992 0.460134 0.112442 15 6 0 1.851408 -0.871976 0.256789 16 8 0 2.499709 -1.637143 0.910881 17 8 0 1.433894 2.341287 -0.853615 18 1 0 0.258631 0.204627 -2.244481 19 1 0 0.758553 -1.915147 -1.245325 20 1 0 -0.339126 -2.499880 0.932813 21 1 0 -0.849338 -0.601389 2.470149 22 6 0 -1.529471 2.008091 1.556445 23 1 0 -0.819728 2.801752 1.288046 24 1 0 -2.529162 2.374639 1.285425 25 1 0 -1.498938 1.872094 2.642217 26 1 0 -1.422564 1.664531 -1.128729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9748035 0.7650199 0.6018454 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 946.0272046233 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 7.98D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000076 0.000029 Ang= 0.02 deg. 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(RB3LYP) = -652.079874966 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000029473 -0.000017959 0.000015903 2 6 -0.000038264 -0.000002556 0.000011361 3 6 0.000020459 0.000020044 -0.000006320 4 6 0.000000270 -0.000012484 0.000058797 5 6 0.000072184 -0.000019189 -0.000004194 6 6 -0.000022310 -0.000032798 -0.000046639 7 1 0.000011978 0.000027904 0.000006718 8 1 0.000001870 0.000011327 0.000015629 9 1 0.000001049 0.000035255 0.000004078 10 1 0.000000340 0.000016327 0.000017023 11 6 0.000028736 -0.000045805 -0.000024636 12 6 0.000007006 -0.000029896 -0.000044284 13 6 -0.000063159 0.000081359 -0.000007835 14 8 -0.000014750 -0.000086750 -0.000028815 15 6 0.000067456 0.000076496 0.000037716 16 8 -0.000038450 0.000002782 -0.000000115 17 8 0.000015064 -0.000015809 0.000009007 18 1 -0.000010848 -0.000005585 0.000012504 19 1 -0.000007881 0.000010377 0.000013951 20 1 0.000005959 0.000014098 -0.000001910 21 1 0.000003755 0.000000126 -0.000007655 22 6 -0.000000099 -0.000007338 0.000012702 23 1 -0.000008151 -0.000018385 -0.000008621 24 1 -0.000007777 0.000008462 -0.000007366 25 1 0.000000799 -0.000006138 -0.000018167 26 1 0.000004238 -0.000003866 -0.000008830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086750 RMS 0.000028173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067242 RMS 0.000012739 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -5.34D-06 DEPred=-5.26D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 4.2345D-01 5.3182D-02 Trust test= 1.01D+00 RLast= 1.77D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00357 0.00563 0.00660 0.00774 0.01125 Eigenvalues --- 0.01657 0.01681 0.01961 0.02058 0.02759 Eigenvalues --- 0.03408 0.03746 0.03856 0.04410 0.04607 Eigenvalues --- 0.04768 0.04911 0.04972 0.05044 0.05149 Eigenvalues --- 0.05378 0.05818 0.06529 0.07119 0.07264 Eigenvalues --- 0.07600 0.07731 0.07794 0.08051 0.08526 Eigenvalues --- 0.08847 0.09549 0.10486 0.12175 0.15919 Eigenvalues --- 0.16001 0.16019 0.16067 0.16423 0.19159 Eigenvalues --- 0.20862 0.23949 0.24562 0.24986 0.24996 Eigenvalues --- 0.26100 0.26325 0.26752 0.27567 0.28223 Eigenvalues --- 0.28875 0.29621 0.30702 0.31346 0.31883 Eigenvalues --- 0.31902 0.31904 0.31920 0.31964 0.31971 Eigenvalues --- 0.31990 0.32180 0.32234 0.32246 0.32533 Eigenvalues --- 0.33302 0.34866 0.35714 0.50654 0.51363 Eigenvalues --- 0.98603 0.99081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.77584840D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94437 0.03302 0.03887 -0.00215 -0.01411 Iteration 1 RMS(Cart)= 0.00013550 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87361 0.00001 -0.00001 0.00001 0.00000 2.87361 R2 2.93569 0.00000 -0.00001 0.00002 0.00001 2.93570 R3 2.94282 0.00000 0.00001 0.00003 0.00005 2.94286 R4 2.06673 0.00000 0.00001 0.00000 0.00001 2.06674 R5 2.53649 0.00004 0.00001 0.00005 0.00006 2.53655 R6 2.83511 0.00000 0.00000 0.00001 0.00001 2.83512 R7 2.85921 0.00000 -0.00001 0.00001 -0.00001 2.85921 R8 2.05429 -0.00001 0.00001 -0.00002 -0.00002 2.05428 R9 2.93695 -0.00001 0.00000 -0.00002 -0.00002 2.93693 R10 2.94768 0.00000 0.00002 0.00000 0.00002 2.94770 R11 2.06514 0.00000 0.00002 0.00000 0.00002 2.06515 R12 2.94053 0.00005 0.00001 0.00017 0.00018 2.94071 R13 2.06783 -0.00003 0.00000 -0.00007 -0.00007 2.06776 R14 2.07307 -0.00001 0.00001 -0.00004 -0.00003 2.07304 R15 2.06853 -0.00003 0.00000 -0.00007 -0.00006 2.06846 R16 2.07289 -0.00001 0.00001 -0.00005 -0.00004 2.07285 R17 2.90883 0.00005 0.00000 0.00015 0.00015 2.90898 R18 2.87204 0.00004 -0.00002 0.00013 0.00011 2.87215 R19 2.07075 -0.00001 0.00001 -0.00004 -0.00003 2.07071 R20 2.87501 0.00003 -0.00003 0.00014 0.00011 2.87512 R21 2.07140 -0.00001 0.00002 -0.00005 -0.00003 2.07137 R22 2.62356 -0.00003 0.00008 -0.00016 -0.00008 2.62349 R23 2.26501 -0.00003 0.00000 -0.00003 -0.00002 2.26499 R24 2.63068 -0.00001 0.00008 -0.00011 -0.00003 2.63064 R25 2.26264 -0.00002 0.00001 -0.00003 -0.00002 2.26261 R26 2.07498 -0.00001 0.00001 -0.00002 -0.00001 2.07497 R27 2.07628 -0.00001 0.00001 -0.00002 -0.00001 2.07627 R28 2.06865 -0.00001 0.00000 -0.00004 -0.00003 2.06862 A1 1.89525 0.00001 0.00000 0.00006 0.00006 1.89531 A2 1.88819 0.00000 0.00000 0.00003 0.00003 1.88822 A3 1.95700 0.00000 0.00001 0.00004 0.00005 1.95705 A4 1.86505 -0.00002 -0.00001 -0.00012 -0.00014 1.86491 A5 1.94344 0.00000 -0.00001 0.00002 0.00002 1.94346 A6 1.91182 0.00000 0.00001 -0.00003 -0.00002 1.91180 A7 1.97334 -0.00001 0.00000 -0.00004 -0.00004 1.97330 A8 2.10360 0.00000 -0.00001 0.00001 0.00000 2.10360 A9 2.20620 0.00001 0.00001 0.00003 0.00004 2.20624 A10 2.01369 0.00001 0.00001 0.00009 0.00010 2.01379 A11 2.15405 0.00000 0.00000 -0.00001 0.00000 2.15405 A12 2.11544 -0.00002 -0.00002 -0.00008 -0.00010 2.11534 A13 1.88904 0.00001 0.00000 0.00009 0.00009 1.88912 A14 1.89230 0.00000 0.00001 0.00002 0.00003 1.89233 A15 1.96324 0.00000 0.00002 0.00007 0.00009 1.96333 A16 1.85659 -0.00002 -0.00003 -0.00016 -0.00019 1.85640 A17 1.94530 0.00000 -0.00001 0.00003 0.00002 1.94532 A18 1.91357 0.00000 0.00001 -0.00007 -0.00006 1.91351 A19 1.90607 0.00000 0.00000 -0.00002 -0.00001 1.90605 A20 1.90226 -0.00001 -0.00003 -0.00010 -0.00013 1.90213 A21 1.91592 -0.00001 0.00000 -0.00005 -0.00005 1.91586 A22 1.93495 0.00000 0.00001 0.00001 0.00002 1.93497 A23 1.93699 0.00001 0.00002 0.00005 0.00007 1.93706 A24 1.86713 0.00001 0.00000 0.00010 0.00010 1.86723 A25 1.91155 0.00000 0.00001 0.00002 0.00003 1.91158 A26 1.90330 -0.00001 -0.00003 -0.00010 -0.00013 1.90317 A27 1.91093 -0.00001 0.00000 -0.00010 -0.00010 1.91083 A28 1.93544 0.00000 0.00001 0.00003 0.00003 1.93547 A29 1.93718 0.00001 0.00001 0.00005 0.00006 1.93725 A30 1.86464 0.00001 0.00000 0.00010 0.00010 1.86474 A31 1.90861 0.00000 0.00000 -0.00001 -0.00001 1.90860 A32 1.96187 0.00000 -0.00003 -0.00006 -0.00009 1.96179 A33 1.91041 0.00000 -0.00002 0.00004 0.00002 1.91043 A34 1.82363 0.00000 0.00003 -0.00001 0.00001 1.82365 A35 1.97437 0.00000 0.00003 0.00003 0.00006 1.97442 A36 1.88464 0.00000 -0.00001 0.00001 0.00001 1.88464 A37 1.91808 0.00000 0.00001 0.00001 0.00002 1.91810 A38 1.95491 -0.00001 -0.00004 -0.00002 -0.00007 1.95485 A39 1.91254 0.00000 0.00000 -0.00006 -0.00007 1.91247 A40 1.82096 0.00000 0.00003 -0.00003 0.00000 1.82096 A41 1.97025 0.00001 0.00002 0.00008 0.00010 1.97035 A42 1.88614 0.00000 0.00000 0.00002 0.00002 1.88616 A43 1.91847 -0.00003 -0.00001 -0.00008 -0.00010 1.91837 A44 2.24366 0.00002 0.00000 0.00007 0.00007 2.24373 A45 2.12099 0.00001 0.00001 0.00001 0.00003 2.12102 A46 1.94395 0.00007 0.00000 0.00022 0.00022 1.94417 A47 1.91655 -0.00004 -0.00001 -0.00010 -0.00012 1.91643 A48 2.24744 0.00003 0.00001 0.00011 0.00011 2.24755 A49 2.11918 0.00001 0.00001 0.00000 0.00001 2.11919 A50 1.93458 0.00000 0.00000 0.00001 0.00001 1.93459 A51 1.94044 0.00001 0.00000 0.00006 0.00006 1.94050 A52 1.94626 -0.00001 0.00002 -0.00005 -0.00003 1.94622 A53 1.86156 -0.00002 0.00000 -0.00013 -0.00012 1.86144 A54 1.89043 0.00001 -0.00001 0.00005 0.00004 1.89047 A55 1.88755 0.00000 -0.00001 0.00005 0.00004 1.88759 D1 1.01369 -0.00001 0.00000 -0.00003 -0.00003 1.01365 D2 -2.13663 -0.00001 0.00001 -0.00010 -0.00009 -2.13673 D3 -1.00445 0.00001 0.00002 0.00006 0.00008 -1.00437 D4 2.12841 0.00001 0.00002 0.00000 0.00003 2.12844 D5 -3.11463 0.00000 0.00000 0.00006 0.00006 -3.11456 D6 0.01824 0.00000 0.00001 0.00000 0.00000 0.01824 D7 -0.96162 0.00001 0.00002 0.00000 0.00002 -0.96160 D8 1.15925 0.00000 0.00001 -0.00002 -0.00001 1.15924 D9 -3.08946 0.00000 -0.00001 -0.00001 -0.00002 -3.08948 D10 1.07146 0.00001 0.00000 0.00000 0.00001 1.07147 D11 -3.09086 0.00000 0.00000 -0.00002 -0.00002 -3.09088 D12 -1.05638 0.00000 -0.00002 -0.00001 -0.00003 -1.05641 D13 -3.12460 0.00000 0.00000 -0.00010 -0.00010 -3.12469 D14 -1.00373 0.00000 0.00000 -0.00012 -0.00012 -1.00386 D15 1.03074 -0.00001 -0.00002 -0.00011 -0.00013 1.03061 D16 0.98292 0.00000 0.00002 0.00002 0.00004 0.98297 D17 -1.03267 0.00000 0.00002 0.00006 0.00007 -1.03260 D18 -3.12571 0.00000 0.00005 0.00008 0.00013 -3.12557 D19 -1.05484 -0.00001 0.00003 0.00000 0.00003 -1.05480 D20 -3.07043 0.00000 0.00002 0.00004 0.00006 -3.07037 D21 1.11972 0.00000 0.00006 0.00006 0.00012 1.11984 D22 3.12094 0.00000 0.00005 0.00006 0.00011 3.12104 D23 1.10534 0.00000 0.00004 0.00010 0.00014 1.10548 D24 -0.98769 0.00001 0.00007 0.00013 0.00020 -0.98750 D25 -0.00670 0.00000 -0.00002 -0.00005 -0.00006 -0.00677 D26 3.13951 0.00000 0.00000 0.00004 0.00004 3.13956 D27 -3.13895 0.00000 -0.00002 0.00002 0.00000 -3.13896 D28 0.00726 0.00000 0.00000 0.00011 0.00011 0.00737 D29 -1.03777 0.00000 0.00001 -0.00025 -0.00024 -1.03801 D30 1.02969 -0.00001 0.00001 -0.00035 -0.00035 1.02935 D31 3.13774 0.00000 0.00001 -0.00029 -0.00028 3.13746 D32 2.09385 0.00000 0.00001 -0.00032 -0.00030 2.09354 D33 -2.12188 -0.00001 0.00001 -0.00043 -0.00041 -2.12229 D34 -0.01383 0.00000 0.00002 -0.00036 -0.00034 -0.01417 D35 -1.00353 0.00001 0.00002 0.00011 0.00014 -1.00339 D36 1.00355 0.00000 -0.00001 -0.00001 -0.00003 1.00353 D37 3.12267 0.00000 0.00002 -0.00003 -0.00002 3.12265 D38 2.13355 0.00001 0.00000 0.00003 0.00003 2.13358 D39 -2.14255 -0.00001 -0.00003 -0.00010 -0.00013 -2.14269 D40 -0.02344 0.00000 0.00000 -0.00012 -0.00012 -0.02356 D41 0.95396 -0.00001 -0.00001 -0.00016 -0.00016 0.95379 D42 -1.16227 -0.00001 0.00000 -0.00010 -0.00010 -1.16238 D43 3.08122 -0.00001 0.00002 -0.00013 -0.00012 3.08110 D44 -1.07641 -0.00001 0.00000 -0.00014 -0.00015 -1.07656 D45 3.09055 0.00000 0.00000 -0.00009 -0.00009 3.09046 D46 1.05086 0.00000 0.00002 -0.00012 -0.00010 1.05075 D47 3.12172 0.00000 0.00001 0.00002 0.00003 3.12175 D48 1.00549 0.00001 0.00002 0.00007 0.00009 1.00558 D49 -1.03420 0.00001 0.00003 0.00004 0.00007 -1.03413 D50 -0.92909 0.00001 0.00006 0.00011 0.00017 -0.92892 D51 1.08801 0.00001 0.00008 0.00006 0.00013 1.08814 D52 -3.10099 0.00000 0.00004 0.00006 0.00009 -3.10089 D53 1.09909 0.00001 0.00004 0.00015 0.00019 1.09928 D54 3.11618 0.00001 0.00006 0.00009 0.00015 3.11633 D55 -1.07281 0.00000 0.00002 0.00009 0.00011 -1.07269 D56 -3.07848 0.00000 0.00002 0.00005 0.00007 -3.07841 D57 -1.06139 0.00000 0.00004 -0.00001 0.00003 -1.06136 D58 1.03280 0.00000 0.00000 0.00000 0.00000 1.03280 D59 -0.00479 0.00000 -0.00001 0.00006 0.00005 -0.00474 D60 -2.10618 0.00001 0.00001 0.00016 0.00017 -2.10601 D61 2.10723 0.00000 0.00001 -0.00002 -0.00001 2.10722 D62 2.09145 -0.00001 -0.00004 -0.00006 -0.00010 2.09135 D63 -0.00994 0.00000 -0.00001 0.00003 0.00002 -0.00992 D64 -2.07971 -0.00001 -0.00002 -0.00015 -0.00017 -2.07987 D65 -2.11929 0.00000 -0.00002 0.00010 0.00008 -2.11921 D66 2.06250 0.00001 0.00000 0.00020 0.00020 2.06270 D67 -0.00727 0.00000 -0.00001 0.00002 0.00002 -0.00725 D68 -0.02832 0.00000 -0.00005 -0.00006 -0.00012 -0.02843 D69 2.07050 -0.00001 -0.00009 -0.00010 -0.00018 2.07031 D70 -2.16915 0.00000 -0.00007 -0.00004 -0.00011 -2.16926 D71 -2.13203 0.00001 -0.00004 0.00002 -0.00002 -2.13205 D72 -0.03321 0.00000 -0.00007 -0.00001 -0.00009 -0.03330 D73 2.01032 0.00000 -0.00005 0.00004 -0.00001 2.01031 D74 2.10571 0.00001 -0.00006 0.00000 -0.00006 2.10565 D75 -2.07866 0.00000 -0.00010 -0.00003 -0.00013 -2.07879 D76 -0.03513 0.00000 -0.00007 0.00002 -0.00005 -0.03518 D77 -2.05736 0.00001 0.00024 0.00005 0.00030 -2.05707 D78 1.07831 -0.00001 0.00000 -0.00004 -0.00003 1.07828 D79 0.01044 0.00000 0.00025 0.00000 0.00025 0.01069 D80 -3.13707 -0.00001 0.00001 -0.00009 -0.00008 -3.13715 D81 2.11676 0.00001 0.00029 0.00003 0.00032 2.11708 D82 -1.03076 0.00000 0.00005 -0.00006 -0.00001 -1.03076 D83 2.12087 0.00000 -0.00012 0.00001 -0.00012 2.12075 D84 -1.00887 0.00001 0.00002 0.00010 0.00011 -1.00876 D85 0.04694 0.00000 -0.00012 0.00002 -0.00010 0.04684 D86 -3.08279 0.00001 0.00002 0.00011 0.00012 -3.08267 D87 -2.05392 -0.00001 -0.00016 -0.00007 -0.00023 -2.05414 D88 1.09953 0.00000 -0.00002 0.00002 0.00000 1.09954 D89 -0.04286 0.00001 0.00030 -0.00003 0.00027 -0.04259 D90 3.08785 0.00000 0.00017 -0.00011 0.00006 3.08791 D91 0.01991 -0.00001 -0.00035 0.00002 -0.00033 0.01958 D92 -3.11628 0.00000 -0.00013 0.00010 -0.00003 -3.11630 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-6.985975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,22) 1.5003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5542 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5598 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5561 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0969 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5393 -DE/DX = 0.0001 ! ! R18 R(11,15) 1.5198 -DE/DX = 0.0 ! ! R19 R(11,19) 1.0958 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5214 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0961 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3883 -DE/DX = 0.0 ! ! R23 R(13,17) 1.1986 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3921 -DE/DX = 0.0 ! ! R25 R(15,16) 1.1973 -DE/DX = 0.0 ! ! R26 R(22,23) 1.098 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0987 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.59 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.1854 -DE/DX = 0.0 ! ! A3 A(2,1,26) 112.1278 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.8596 -DE/DX = 0.0 ! ! A5 A(6,1,26) 111.3511 -DE/DX = 0.0 ! ! A6 A(12,1,26) 109.5392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0643 -DE/DX = 0.0 ! ! A8 A(1,2,22) 120.5274 -DE/DX = 0.0 ! ! A9 A(3,2,22) 126.4061 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3757 -DE/DX = 0.0 ! ! A11 A(2,3,21) 123.418 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.2057 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2338 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.4206 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.4853 -DE/DX = 0.0 ! ! A16 A(5,4,11) 106.3748 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.4573 -DE/DX = 0.0 ! ! A18 A(11,4,20) 109.6395 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.2096 -DE/DX = 0.0 ! ! A20 A(4,5,9) 108.9912 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.7739 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.8647 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.9811 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9786 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.524 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.0512 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.4882 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8923 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.9925 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.836 -DE/DX = 0.0 ! ! A31 A(4,11,12) 109.3554 -DE/DX = 0.0 ! ! A32 A(4,11,15) 112.4071 -DE/DX = 0.0 ! ! A33 A(4,11,19) 109.4582 -DE/DX = 0.0 ! ! A34 A(12,11,15) 104.4865 -DE/DX = 0.0 ! ! A35 A(12,11,19) 113.123 -DE/DX = 0.0 ! ! A36 A(15,11,19) 107.9818 -DE/DX = 0.0 ! ! A37 A(1,12,11) 109.8979 -DE/DX = 0.0 ! ! A38 A(1,12,13) 112.0083 -DE/DX = 0.0 ! ! A39 A(1,12,18) 109.5806 -DE/DX = 0.0 ! ! A40 A(11,12,13) 104.3334 -DE/DX = 0.0 ! ! A41 A(11,12,18) 112.887 -DE/DX = 0.0 ! ! A42 A(13,12,18) 108.0677 -DE/DX = 0.0 ! ! A43 A(12,13,14) 109.9204 -DE/DX = 0.0 ! ! A44 A(12,13,17) 128.5523 -DE/DX = 0.0 ! ! A45 A(14,13,17) 121.5238 -DE/DX = 0.0 ! ! A46 A(13,14,15) 111.3803 -DE/DX = 0.0001 ! ! A47 A(11,15,14) 109.8105 -DE/DX = 0.0 ! ! A48 A(11,15,16) 128.7688 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.4199 -DE/DX = 0.0 ! ! A50 A(2,22,23) 110.8433 -DE/DX = 0.0 ! ! A51 A(2,22,24) 111.1788 -DE/DX = 0.0 ! ! A52 A(2,22,25) 111.5122 -DE/DX = 0.0 ! ! A53 A(23,22,24) 106.6597 -DE/DX = 0.0 ! ! A54 A(23,22,25) 108.3135 -DE/DX = 0.0 ! ! A55 A(24,22,25) 108.1487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.0799 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.4202 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.5509 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 121.9491 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -178.4549 -DE/DX = 0.0 ! ! D6 D(26,1,2,22) 1.045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -55.0965 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 66.4199 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -177.0131 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 61.3903 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -177.0933 -DE/DX = 0.0 ! ! D12 D(12,1,6,8) -60.5263 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -179.0261 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -57.5097 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 59.0573 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) 56.3174 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) -59.1676 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) -179.0897 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) -60.4377 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -175.9227 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 64.1552 -DE/DX = 0.0 ! ! D22 D(26,1,12,11) 178.8164 -DE/DX = 0.0 ! ! D23 D(26,1,12,13) 63.3314 -DE/DX = 0.0 ! ! D24 D(26,1,12,18) -56.5907 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.3839 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) 179.881 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) -179.8488 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.4161 -DE/DX = 0.0 ! ! D29 D(1,2,22,23) -59.4597 -DE/DX = 0.0 ! ! D30 D(1,2,22,24) 58.9971 -DE/DX = 0.0 ! ! D31 D(1,2,22,25) 179.7792 -DE/DX = 0.0 ! ! D32 D(3,2,22,23) 119.9687 -DE/DX = 0.0 ! ! D33 D(3,2,22,24) -121.5746 -DE/DX = 0.0 ! ! D34 D(3,2,22,25) -0.7924 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -57.498 -DE/DX = 0.0 ! ! D36 D(2,3,4,11) 57.4992 -DE/DX = 0.0 ! ! D37 D(2,3,4,20) 178.9156 -DE/DX = 0.0 ! ! D38 D(21,3,4,5) 122.2435 -DE/DX = 0.0 ! ! D39 D(21,3,4,11) -122.7593 -DE/DX = 0.0 ! ! D40 D(21,3,4,20) -1.3429 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 54.6576 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) -66.5933 -DE/DX = 0.0 ! ! D43 D(3,4,5,10) 176.541 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -61.6738 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 177.0753 -DE/DX = 0.0 ! ! D46 D(11,4,5,10) 60.2096 -DE/DX = 0.0 ! ! D47 D(20,4,5,6) 178.8613 -DE/DX = 0.0 ! ! D48 D(20,4,5,9) 57.6104 -DE/DX = 0.0 ! ! D49 D(20,4,5,10) -59.2553 -DE/DX = 0.0 ! ! D50 D(3,4,11,12) -53.2328 -DE/DX = 0.0 ! ! D51 D(3,4,11,15) 62.3382 -DE/DX = 0.0 ! ! D52 D(3,4,11,19) -177.6734 -DE/DX = 0.0 ! ! D53 D(5,4,11,12) 62.9733 -DE/DX = 0.0 ! ! D54 D(5,4,11,15) 178.5442 -DE/DX = 0.0 ! ! D55 D(5,4,11,19) -61.4674 -DE/DX = 0.0 ! ! D56 D(20,4,11,12) -176.3841 -DE/DX = 0.0 ! ! D57 D(20,4,11,15) -60.8132 -DE/DX = 0.0 ! ! D58 D(20,4,11,19) 59.1753 -DE/DX = 0.0 ! ! D59 D(4,5,6,1) -0.2745 -DE/DX = 0.0 ! ! D60 D(4,5,6,7) -120.6755 -DE/DX = 0.0 ! ! D61 D(4,5,6,8) 120.7356 -DE/DX = 0.0 ! ! D62 D(9,5,6,1) 119.8314 -DE/DX = 0.0 ! ! D63 D(9,5,6,7) -0.5696 -DE/DX = 0.0 ! ! D64 D(9,5,6,8) -119.1585 -DE/DX = 0.0 ! ! D65 D(10,5,6,1) -121.4266 -DE/DX = 0.0 ! ! D66 D(10,5,6,7) 118.1724 -DE/DX = 0.0 ! ! D67 D(10,5,6,8) -0.4165 -DE/DX = 0.0 ! ! D68 D(4,11,12,1) -1.6225 -DE/DX = 0.0 ! ! D69 D(4,11,12,13) 118.6307 -DE/DX = 0.0 ! ! D70 D(4,11,12,18) -124.2834 -DE/DX = 0.0 ! ! D71 D(15,11,12,1) -122.1563 -DE/DX = 0.0 ! ! D72 D(15,11,12,13) -1.903 -DE/DX = 0.0 ! ! D73 D(15,11,12,18) 115.1829 -DE/DX = 0.0 ! ! D74 D(19,11,12,1) 120.648 -DE/DX = 0.0 ! ! D75 D(19,11,12,13) -119.0987 -DE/DX = 0.0 ! ! D76 D(19,11,12,18) -2.0128 -DE/DX = 0.0 ! ! D77 D(4,11,15,14) -117.8781 -DE/DX = 0.0 ! ! D78 D(4,11,15,16) 61.7828 -DE/DX = 0.0 ! ! D79 D(12,11,15,14) 0.5981 -DE/DX = 0.0 ! ! D80 D(12,11,15,16) -179.741 -DE/DX = 0.0 ! ! D81 D(19,11,15,14) 121.2811 -DE/DX = 0.0 ! ! D82 D(19,11,15,16) -59.058 -DE/DX = 0.0 ! ! D83 D(1,12,13,14) 121.5168 -DE/DX = 0.0 ! ! D84 D(1,12,13,17) -57.8038 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) 2.6896 -DE/DX = 0.0 ! ! D86 D(11,12,13,17) -176.631 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) -117.6807 -DE/DX = 0.0 ! ! D88 D(18,12,13,17) 62.9987 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -2.4557 -DE/DX = 0.0 ! ! D90 D(17,13,14,15) 176.921 -DE/DX = 0.0 ! ! D91 D(13,14,15,11) 1.1407 -DE/DX = 0.0 ! ! D92 D(13,14,15,16) -178.5495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002273 -0.015061 0.018465 2 6 0 -0.022299 -0.011826 1.538911 3 6 0 1.203949 0.000863 2.084618 4 6 0 2.352188 0.000173 1.099321 5 6 0 2.212973 -1.253374 0.191207 6 6 0 0.800339 -1.258554 -0.461303 7 1 0 0.248292 -2.163956 -0.189864 8 1 0 0.872969 -1.246855 -1.555758 9 1 0 2.365364 -2.151242 0.797824 10 1 0 2.999065 -1.246500 -0.573953 11 6 0 2.200199 1.239528 0.164434 12 6 0 0.792157 1.239778 -0.457518 13 6 0 0.161541 2.532416 0.038500 14 8 0 1.080061 3.246600 0.795946 15 6 0 2.279845 2.552599 0.925583 16 8 0 3.189990 2.993720 1.566410 17 8 0 -0.951948 2.937632 -0.141955 18 1 0 0.810067 1.268809 -1.553126 19 1 0 3.001010 1.232962 -0.583509 20 1 0 3.326642 0.029872 1.593102 21 1 0 1.381994 0.006854 3.157007 22 6 0 -1.326760 -0.011033 2.279993 23 1 0 -1.924572 0.871858 2.017707 24 1 0 -1.932034 -0.890111 2.019117 25 1 0 -1.172722 -0.012547 3.363782 26 1 0 -1.003895 0.001890 -0.409842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520647 0.000000 3 C 2.390244 1.342253 0.000000 4 C 2.586616 2.414865 1.513031 0.000000 5 C 2.539774 2.890361 2.485205 1.554166 0.000000 6 C 1.553500 2.496381 2.868927 2.535385 1.556062 7 H 2.172941 2.773724 3.282223 3.282047 2.198715 8 H 2.180276 3.450185 3.862471 3.285211 2.201713 9 H 3.279461 3.290478 2.763382 2.172479 1.094246 10 H 3.293656 3.888092 3.441854 2.184603 1.097023 11 C 2.534991 2.897338 2.492772 1.559845 2.493078 12 C 1.557273 2.493106 2.857785 2.528648 2.942000 13 C 2.552530 2.959425 3.417891 3.512340 4.308584 14 O 3.522008 3.519167 3.494400 3.499947 4.679633 15 C 3.550081 3.500331 3.002045 2.559355 3.876753 16 O 4.648703 4.399189 3.629062 3.143471 4.569852 17 O 3.107196 3.519781 4.269676 4.592031 5.262343 18 H 2.184206 3.448702 3.872468 3.320098 3.372277 19 H 3.303386 3.898020 3.444764 2.184641 2.720855 20 H 3.678713 3.349639 2.179049 1.092823 2.202791 21 H 3.428492 2.142574 1.087085 2.274949 3.327863 22 C 2.623138 1.500274 2.538268 3.863777 4.293734 23 H 2.914846 2.151461 3.248193 4.460263 4.997199 24 H 2.917167 2.156170 3.260754 4.471374 4.544700 25 H 3.545668 2.157227 2.699075 4.189623 4.802897 26 H 1.093668 2.182053 3.331202 3.679792 3.505023 6 7 8 9 10 6 C 0.000000 7 H 1.094618 0.000000 8 H 1.096925 1.759819 0.000000 9 H 2.198089 2.336168 2.929933 0.000000 10 H 2.201643 2.925065 2.341843 1.761223 0.000000 11 C 2.931137 3.939438 3.301923 3.453373 2.713621 12 C 2.498348 3.457287 2.719559 3.943333 3.326497 13 C 3.876767 4.702721 4.163013 5.231641 4.765171 14 O 4.685652 5.562174 5.075878 5.548758 5.074165 15 C 4.317092 5.255219 4.751021 4.706353 4.147173 16 O 5.282413 6.191907 5.753173 5.267008 4.753638 17 O 4.558560 5.241094 4.779026 6.146900 5.770970 18 H 2.753133 3.736034 2.516452 4.432005 3.475238 19 H 3.326490 4.389928 3.409299 3.710117 2.479481 20 H 3.501832 4.179484 4.191165 2.512724 2.536249 21 H 3.877080 4.147196 4.903167 3.345167 4.255101 22 C 3.687216 3.635389 4.591193 4.517643 5.327678 23 H 4.255501 4.337150 5.008476 5.388024 5.953684 24 H 3.708652 3.355010 4.557964 4.642159 5.582721 25 H 4.480712 4.390471 5.469026 4.865821 5.867897 26 H 2.201506 2.511424 2.528855 4.176882 4.196321 11 12 13 14 15 11 C 0.000000 12 C 1.539287 0.000000 13 C 2.417342 1.521389 0.000000 14 O 2.383664 2.383568 1.388330 0.000000 15 C 1.519819 2.418612 2.296635 1.392094 0.000000 16 O 2.454061 3.594746 3.423275 2.260390 1.197335 17 O 3.593531 2.454423 1.198592 2.259243 3.425255 18 H 2.209827 1.096139 2.133204 3.082643 3.154736 19 H 1.095792 2.212453 3.184032 3.106072 2.130465 20 H 2.184773 3.477431 4.324047 4.003739 2.811676 21 H 3.338329 3.864298 4.194408 4.020166 3.502315 22 C 4.298713 3.680802 3.702495 4.313625 4.627552 23 H 4.536908 3.693606 3.320630 4.019940 4.657762 24 H 5.005053 4.253395 4.474326 5.261297 5.548693 25 H 4.814573 4.475645 4.394838 4.721319 4.944189 26 H 3.482493 2.181844 2.821846 4.040414 4.367199 16 17 18 19 20 16 O 0.000000 17 O 4.480771 0.000000 18 H 4.286124 2.807324 0.000000 19 H 2.785343 4.327441 2.396179 0.000000 20 H 2.967117 5.456356 4.215076 2.508206 0.000000 21 H 3.836694 4.991983 4.909683 4.256292 2.495594 22 C 5.471634 3.834180 4.571305 5.336362 4.704003 23 H 5.555602 3.142858 4.515160 5.581942 5.335211 24 H 6.443929 4.503600 4.994094 5.967916 5.355514 25 H 5.594769 4.587209 5.454293 5.878132 4.835430 26 H 5.517725 2.948396 2.490510 4.193443 4.771386 21 22 23 24 25 21 H 0.000000 22 C 2.847248 0.000000 23 H 3.602723 1.098030 0.000000 24 H 3.616921 1.098722 1.761986 0.000000 25 H 2.563143 1.094682 1.777461 1.776175 0.000000 26 H 4.291259 2.709173 2.738154 2.748991 3.777426 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.193360 0.690713 -0.686856 2 6 0 -1.204650 0.734468 0.833120 3 6 0 -0.893124 -0.443835 1.395433 4 6 0 -0.605363 -1.569120 0.425798 5 6 0 -1.849533 -1.754673 -0.486914 6 6 0 -2.199133 -0.395246 -1.158530 7 1 0 -3.214146 -0.080063 -0.896622 8 1 0 -2.163869 -0.476526 -2.251871 9 1 0 -2.685468 -2.116053 0.119709 10 1 0 -1.644912 -2.524381 -1.241327 11 6 0 0.563424 -1.128079 -0.508298 12 6 0 0.220051 0.228621 -1.149284 13 6 0 1.314634 1.164632 -0.658981 14 8 0 2.228992 0.460134 0.112442 15 6 0 1.851408 -0.871976 0.256789 16 8 0 2.499709 -1.637143 0.910881 17 8 0 1.433894 2.341287 -0.853615 18 1 0 0.258631 0.204627 -2.244481 19 1 0 0.758553 -1.915147 -1.245325 20 1 0 -0.339126 -2.499880 0.932813 21 1 0 -0.849338 -0.601389 2.470149 22 6 0 -1.529471 2.008091 1.556445 23 1 0 -0.819728 2.801752 1.288046 24 1 0 -2.529162 2.374639 1.285425 25 1 0 -1.498938 1.872094 2.642217 26 1 0 -1.422564 1.664531 -1.128729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9748035 0.7650199 0.6018454 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21811 -19.15851 -19.15776 -10.33427 -10.33335 Alpha occ. eigenvalues -- -10.22730 -10.22618 -10.21624 -10.21621 -10.20322 Alpha occ. eigenvalues -- -10.20308 -10.20174 -10.19111 -10.19007 -1.13643 Alpha occ. eigenvalues -- -1.07079 -1.03208 -0.89431 -0.80087 -0.78339 Alpha occ. eigenvalues -- -0.76979 -0.70392 -0.68449 -0.63465 -0.63008 Alpha occ. eigenvalues -- -0.59338 -0.57120 -0.53346 -0.50676 -0.49614 Alpha occ. eigenvalues -- -0.47953 -0.46299 -0.46229 -0.44133 -0.43555 Alpha occ. eigenvalues -- -0.43081 -0.42106 -0.42023 -0.41231 -0.40752 Alpha occ. eigenvalues -- -0.39795 -0.37403 -0.37255 -0.36970 -0.33983 Alpha occ. eigenvalues -- -0.33285 -0.32664 -0.31289 -0.30009 -0.27439 Alpha occ. eigenvalues -- -0.25276 Alpha virt. eigenvalues -- -0.02512 -0.00510 0.00702 0.06550 0.09351 Alpha virt. eigenvalues -- 0.11076 0.11509 0.12486 0.13300 0.14419 Alpha virt. eigenvalues -- 0.15258 0.15616 0.15990 0.16479 0.16622 Alpha virt. eigenvalues -- 0.17867 0.19398 0.20305 0.20905 0.21483 Alpha virt. eigenvalues -- 0.22649 0.24514 0.25043 0.27324 0.29067 Alpha virt. eigenvalues -- 0.32435 0.33085 0.34424 0.37993 0.40700 Alpha virt. eigenvalues -- 0.42244 0.44326 0.48288 0.49328 0.51226 Alpha virt. eigenvalues -- 0.52272 0.54511 0.55373 0.56835 0.57978 Alpha virt. eigenvalues -- 0.59077 0.59976 0.60906 0.61784 0.63714 Alpha virt. eigenvalues -- 0.65020 0.65366 0.65806 0.68335 0.68674 Alpha virt. eigenvalues -- 0.71382 0.71666 0.72465 0.73887 0.76109 Alpha virt. eigenvalues -- 0.78053 0.79314 0.80846 0.81695 0.82693 Alpha virt. eigenvalues -- 0.83499 0.84275 0.84611 0.85787 0.86448 Alpha virt. eigenvalues -- 0.86868 0.87934 0.89149 0.89754 0.91133 Alpha virt. eigenvalues -- 0.92061 0.93891 0.94648 0.94885 0.97198 Alpha virt. eigenvalues -- 0.97974 0.99674 1.00851 1.02364 1.05168 Alpha virt. eigenvalues -- 1.05752 1.09315 1.10063 1.16796 1.19961 Alpha virt. eigenvalues -- 1.20399 1.23718 1.25047 1.25352 1.33156 Alpha virt. eigenvalues -- 1.33949 1.38509 1.39697 1.40679 1.46734 Alpha virt. eigenvalues -- 1.48113 1.53896 1.55074 1.61478 1.62492 Alpha virt. eigenvalues -- 1.64728 1.67001 1.68576 1.70024 1.70882 Alpha virt. eigenvalues -- 1.71644 1.73070 1.73680 1.75172 1.77462 Alpha virt. eigenvalues -- 1.78076 1.79916 1.80105 1.82346 1.84125 Alpha virt. eigenvalues -- 1.85743 1.86739 1.88905 1.90540 1.92022 Alpha virt. eigenvalues -- 1.95352 1.96192 1.97069 1.98252 1.99342 Alpha virt. eigenvalues -- 2.00678 2.01633 2.03816 2.05792 2.09916 Alpha virt. eigenvalues -- 2.10122 2.12947 2.13746 2.18932 2.20194 Alpha virt. eigenvalues -- 2.24155 2.26178 2.27125 2.30792 2.33762 Alpha virt. eigenvalues -- 2.35775 2.37636 2.40817 2.43010 2.43797 Alpha virt. eigenvalues -- 2.46170 2.47401 2.48279 2.51318 2.54947 Alpha virt. eigenvalues -- 2.56989 2.61611 2.63434 2.65747 2.66224 Alpha virt. eigenvalues -- 2.69305 2.71926 2.72755 2.73895 2.78578 Alpha virt. eigenvalues -- 2.81294 2.83643 2.87811 2.92673 2.98488 Alpha virt. eigenvalues -- 2.98636 3.01995 3.14571 3.22906 4.01785 Alpha virt. eigenvalues -- 4.08445 4.14156 4.19735 4.23384 4.29589 Alpha virt. eigenvalues -- 4.40492 4.44833 4.50869 4.56108 4.59948 Alpha virt. eigenvalues -- 4.66226 4.89600 4.97023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010055 0.379155 -0.059945 -0.003497 -0.036612 0.361424 2 C 0.379155 4.700705 0.669886 -0.032656 -0.030060 -0.028128 3 C -0.059945 0.669886 5.074979 0.362693 -0.039125 -0.029246 4 C -0.003497 -0.032656 0.362693 4.935025 0.372207 -0.038079 5 C -0.036612 -0.030060 -0.039125 0.372207 5.077479 0.349958 6 C 0.361424 -0.028128 -0.029246 -0.038079 0.349958 5.073959 7 H -0.031478 -0.004368 0.001738 0.001367 -0.029782 0.372319 8 H -0.033221 0.004412 0.001079 0.000905 -0.032494 0.361137 9 H 0.001178 0.001711 -0.003035 -0.030876 0.370781 -0.029514 10 H 0.000989 0.001062 0.004871 -0.034302 0.360831 -0.032189 11 C -0.035020 -0.033605 -0.036240 0.342522 -0.041738 -0.023744 12 C 0.331571 -0.025321 -0.031775 -0.035796 -0.024165 -0.038448 13 C -0.028549 0.000688 0.002063 0.000880 0.000004 0.004165 14 O 0.000455 -0.000389 -0.000069 -0.000142 -0.000098 -0.000094 15 C 0.001069 0.001504 0.000009 -0.025756 0.004023 -0.000037 16 O -0.000026 0.000004 -0.001094 0.000630 0.000048 -0.000004 17 O 0.001585 -0.001088 -0.000041 -0.000009 -0.000004 0.000073 18 H -0.023336 0.004039 0.001263 0.001792 0.000345 -0.005389 19 H 0.001386 0.001119 0.004485 -0.024478 -0.005787 0.000322 20 H -0.000036 0.005711 -0.032620 0.371642 -0.035062 0.005094 21 H 0.006775 -0.042821 0.363907 -0.046050 0.003230 -0.000196 22 C -0.059995 0.383079 -0.062938 0.006775 -0.000052 0.002506 23 H -0.001668 -0.027867 0.000292 -0.000184 -0.000019 0.000053 24 H -0.002141 -0.029636 0.000699 -0.000168 0.000047 0.000371 25 H 0.004400 -0.029200 -0.003353 0.000056 0.000003 -0.000143 26 H 0.370524 -0.040978 0.007522 -0.000317 0.005008 -0.034922 7 8 9 10 11 12 1 C -0.031478 -0.033221 0.001178 0.000989 -0.035020 0.331571 2 C -0.004368 0.004412 0.001711 0.001062 -0.033605 -0.025321 3 C 0.001738 0.001079 -0.003035 0.004871 -0.036240 -0.031775 4 C 0.001367 0.000905 -0.030876 -0.034302 0.342522 -0.035796 5 C -0.029782 -0.032494 0.370781 0.360831 -0.041738 -0.024165 6 C 0.372319 0.361137 -0.029514 -0.032189 -0.023744 -0.038448 7 H 0.576026 -0.035758 -0.009882 0.004009 0.000304 0.004849 8 H -0.035758 0.600834 0.004164 -0.008233 0.001447 -0.005943 9 H -0.009882 0.004164 0.574976 -0.035210 0.004940 0.000340 10 H 0.004009 -0.008233 -0.035210 0.601393 -0.005610 0.001347 11 C 0.000304 0.001447 0.004940 -0.005610 5.435063 0.242165 12 C 0.004849 -0.005943 0.000340 0.001347 0.242165 5.437480 13 C -0.000107 0.000079 0.000008 -0.000016 -0.042155 0.293937 14 O 0.000001 0.000001 0.000001 0.000001 -0.092244 -0.093253 15 C 0.000008 -0.000015 -0.000106 0.000092 0.294006 -0.041063 16 O 0.000000 0.000000 0.000000 0.000000 -0.075108 0.003276 17 O 0.000000 0.000000 0.000000 0.000000 0.003293 -0.076931 18 H 0.000020 0.004654 0.000012 -0.000441 -0.027096 0.344444 19 H 0.000013 -0.000466 0.000043 0.004854 0.345774 -0.027106 20 H -0.000122 -0.000147 -0.002296 -0.001737 -0.043584 0.005893 21 H -0.000015 0.000020 0.000473 -0.000166 0.003359 -0.000242 22 C 0.000678 -0.000172 -0.000015 0.000013 -0.000083 0.002661 23 H -0.000011 0.000007 0.000001 0.000000 0.000072 -0.000073 24 H 0.000297 -0.000034 -0.000013 -0.000002 -0.000028 0.000046 25 H -0.000033 0.000003 0.000000 0.000000 -0.000002 -0.000163 26 H -0.002238 -0.001768 -0.000124 -0.000149 0.005808 -0.041764 13 14 15 16 17 18 1 C -0.028549 0.000455 0.001069 -0.000026 0.001585 -0.023336 2 C 0.000688 -0.000389 0.001504 0.000004 -0.001088 0.004039 3 C 0.002063 -0.000069 0.000009 -0.001094 -0.000041 0.001263 4 C 0.000880 -0.000142 -0.025756 0.000630 -0.000009 0.001792 5 C 0.000004 -0.000098 0.004023 0.000048 -0.000004 0.000345 6 C 0.004165 -0.000094 -0.000037 -0.000004 0.000073 -0.005389 7 H -0.000107 0.000001 0.000008 0.000000 0.000000 0.000020 8 H 0.000079 0.000001 -0.000015 0.000000 0.000000 0.004654 9 H 0.000008 0.000001 -0.000106 0.000000 0.000000 0.000012 10 H -0.000016 0.000001 0.000092 0.000000 0.000000 -0.000441 11 C -0.042155 -0.092244 0.294006 -0.075108 0.003293 -0.027096 12 C 0.293937 -0.093253 -0.041063 0.003276 -0.076931 0.344444 13 C 4.360449 0.219932 -0.018588 -0.000110 0.598792 -0.026418 14 O 0.219932 8.319984 0.215914 -0.065145 -0.065034 0.001556 15 C -0.018588 0.215914 4.355718 0.608208 -0.000021 0.003266 16 O -0.000110 -0.065145 0.608208 7.961018 -0.000029 -0.000045 17 O 0.598792 -0.065034 -0.000021 -0.000029 7.975411 -0.000736 18 H -0.026418 0.001556 0.003266 -0.000045 -0.000736 0.551672 19 H 0.003440 0.001751 -0.026629 -0.000782 -0.000044 -0.005311 20 H -0.000062 0.000132 -0.002866 0.004494 0.000001 -0.000151 21 H -0.000039 -0.000015 0.000863 -0.000104 0.000000 0.000021 22 C 0.001113 -0.000043 0.000023 0.000001 -0.001005 -0.000202 23 H 0.000930 -0.000024 -0.000027 0.000000 0.002555 -0.000023 24 H 0.000010 -0.000001 0.000001 0.000000 0.000013 0.000007 25 H -0.000039 0.000003 0.000002 0.000000 0.000009 0.000003 26 H -0.003456 0.000120 -0.000074 0.000001 0.004621 -0.002382 19 20 21 22 23 24 1 C 0.001386 -0.000036 0.006775 -0.059995 -0.001668 -0.002141 2 C 0.001119 0.005711 -0.042821 0.383079 -0.027867 -0.029636 3 C 0.004485 -0.032620 0.363907 -0.062938 0.000292 0.000699 4 C -0.024478 0.371642 -0.046050 0.006775 -0.000184 -0.000168 5 C -0.005787 -0.035062 0.003230 -0.000052 -0.000019 0.000047 6 C 0.000322 0.005094 -0.000196 0.002506 0.000053 0.000371 7 H 0.000013 -0.000122 -0.000015 0.000678 -0.000011 0.000297 8 H -0.000466 -0.000147 0.000020 -0.000172 0.000007 -0.000034 9 H 0.000043 -0.002296 0.000473 -0.000015 0.000001 -0.000013 10 H 0.004854 -0.001737 -0.000166 0.000013 0.000000 -0.000002 11 C 0.345774 -0.043584 0.003359 -0.000083 0.000072 -0.000028 12 C -0.027106 0.005893 -0.000242 0.002661 -0.000073 0.000046 13 C 0.003440 -0.000062 -0.000039 0.001113 0.000930 0.000010 14 O 0.001751 0.000132 -0.000015 -0.000043 -0.000024 -0.000001 15 C -0.026629 -0.002866 0.000863 0.000023 -0.000027 0.000001 16 O -0.000782 0.004494 -0.000104 0.000001 0.000000 0.000000 17 O -0.000044 0.000001 0.000000 -0.001005 0.002555 0.000013 18 H -0.005311 -0.000151 0.000021 -0.000202 -0.000023 0.000007 19 H 0.552799 -0.002113 -0.000167 0.000014 -0.000002 0.000000 20 H -0.002113 0.581819 -0.005457 -0.000127 0.000002 0.000002 21 H -0.000167 -0.005457 0.584132 -0.010358 0.000077 0.000081 22 C 0.000014 -0.000127 -0.010358 5.182755 0.362005 0.360229 23 H -0.000002 0.000002 0.000077 0.362005 0.543103 -0.033767 24 H 0.000000 0.000002 0.000081 0.360229 -0.033767 0.573492 25 H 0.000000 -0.000005 0.005842 0.364870 -0.025995 -0.028306 26 H -0.000158 0.000001 -0.000124 -0.007159 0.001667 0.001840 25 26 1 C 0.004400 0.370524 2 C -0.029200 -0.040978 3 C -0.003353 0.007522 4 C 0.000056 -0.000317 5 C 0.000003 0.005008 6 C -0.000143 -0.034922 7 H -0.000033 -0.002238 8 H 0.000003 -0.001768 9 H 0.000000 -0.000124 10 H 0.000000 -0.000149 11 C -0.000002 0.005808 12 C -0.000163 -0.041764 13 C -0.000039 -0.003456 14 O 0.000003 0.000120 15 C 0.000002 -0.000074 16 O 0.000000 0.000001 17 O 0.000009 0.004621 18 H 0.000003 -0.002382 19 H 0.000000 -0.000158 20 H -0.000005 0.000001 21 H 0.005842 -0.000124 22 C 0.364870 -0.007159 23 H -0.025995 0.001667 24 H -0.028306 0.001840 25 H 0.551537 0.000065 26 H 0.000065 0.589639 Mulliken charges: 1 1 C -0.155043 2 C 0.173043 3 C -0.196005 4 C -0.124185 5 C -0.268968 6 C -0.271249 7 H 0.152163 8 H 0.139510 9 H 0.152441 10 H 0.138594 11 C -0.222496 12 C -0.225963 13 C 0.633049 14 O -0.443299 15 C 0.630476 16 O -0.435231 17 O -0.441411 18 H 0.178438 19 H 0.177041 20 H 0.151595 21 H 0.136974 22 C -0.524572 23 H 0.178895 24 H 0.156959 25 H 0.160445 26 H 0.148799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006244 2 C 0.173043 3 C -0.059031 4 C 0.027409 5 C 0.022067 6 C 0.020425 11 C -0.045455 12 C -0.047524 13 C 0.633049 14 O -0.443299 15 C 0.630476 16 O -0.435231 17 O -0.441411 22 C -0.028272 Electronic spatial extent (au): = 2190.7011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3940 Y= -1.4852 Z= -1.5821 Tot= 4.9006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.1312 YY= -86.7581 ZZ= -77.4176 XY= -1.3077 XZ= -3.8669 YZ= 5.0199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6955 YY= -2.3224 ZZ= 7.0180 XY= -1.3077 XZ= -3.8669 YZ= 5.0199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2094 YYY= -10.5256 ZZZ= -0.3699 XYY= -16.0698 XXY= 7.4971 XXZ= -11.6197 XZZ= 3.5601 YZZ= 0.5436 YYZ= 3.8168 XYZ= 9.2500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.5619 YYYY= -1006.7760 ZZZZ= -523.9562 XXXY= 14.7101 XXXZ= -22.6506 YYYX= -14.9791 YYYZ= 16.1669 ZZZX= -3.8760 ZZZY= -8.3040 XXYY= -409.0160 XXZZ= -314.6693 YYZZ= -256.2497 XXYZ= 15.7153 YYXZ= -3.0496 ZZXY= 1.6680 N-N= 9.460272046233D+02 E-N=-3.410146518386D+03 KE= 6.461303094606D+02 B after Tr= 0.002501 -0.007560 -0.021659 Rot= 0.999988 -0.001044 0.004754 -0.000635 Ang= -0.56 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 C,4,B10,5,A9,6,D8,0 C,11,B11,4,A10,5,D9,0 C,12,B12,11,A11,4,D10,0 O,13,B13,12,A12,11,D11,0 C,11,B14,4,A13,5,D12,0 O,15,B15,11,A14,4,D13,0 O,13,B16,12,A15,11,D14,0 H,12,B17,11,A16,4,D15,0 H,11,B18,4,A17,5,D16,0 H,4,B19,5,A18,6,D17,0 H,3,B20,2,A19,1,D18,0 C,2,B21,3,A20,4,D19,0 H,22,B22,2,A21,3,D20,0 H,22,B23,2,A22,3,D21,0 H,22,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.52064717 B2=1.342253 B3=1.51303077 B4=1.55416604 B5=1.55349988 B6=1.09461767 B7=1.09692494 B8=1.09424647 B9=1.09702256 B10=1.5598446 B11=1.53928684 B12=1.52138905 B13=1.3883303 B14=1.51981863 B15=1.19733499 B16=1.19859191 B17=1.0961389 B18=1.09579215 B19=1.09282285 B20=1.08708545 B21=1.50027421 B22=1.09803021 B23=1.09872227 B24=1.09468189 B25=1.09366766 A1=113.06432641 A2=115.37571451 A3=108.23382063 A4=108.59000319 A5=109.0512076 A6=109.4881765 A7=110.86473965 A8=110.98113765 A9=106.37478877 A10=109.35540551 A11=104.33338517 A12=109.92043473 A13=112.40707926 A14=128.76875881 A15=128.55229403 A16=112.88700313 A17=109.45824283 A18=111.45725168 A19=123.41799591 A20=126.40613947 A21=110.84325049 A22=111.1788292 A23=111.5122086 A24=112.12778382 D1=-0.38393922 D2=-57.49804022 D3=58.07987395 D4=66.41988517 D5=-177.01310179 D6=119.83142657 D7=-121.42656155 D8=-61.67380093 D9=62.97325281 D10=118.6307166 D11=2.68961584 D12=178.54421236 D13=61.78277563 D14=-176.63098135 D15=-124.28338503 D16=-61.46735196 D17=178.8612827 D18=179.88095292 D19=-179.84877417 D20=119.96871499 D21=-121.57456747 D22=-0.79240434 D23=-178.45492561 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C11H12O3\BESSELMAN\30-Apr-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H12O3 endo C-A product 2\\0,1\C,-0.0055763662,-0.0152800847,0.0297290333\C,-0.0301484 322,-0.0120444657,1.5501742181\C,1.1961002112,0.0006440415,2.095881461 4\C,2.344338909,-0.0000455113,1.110584784\C,2.2051238093,-1.2535922324 ,0.2024703425\C,0.7924900061,-1.258772886,-0.4500392315\H,0.2404423499 ,-2.1641744189,-0.1785999214\H,0.8651196579,-1.2470731696,-1.544494519 5\H,2.3575147204,-2.1514609742,0.8090872463\H,2.9912162595,-1.24671888 93,-0.5626897195\C,2.1923494423,1.2393091459,0.1756974054\C,0.78430818 63,1.2395591862,-0.4462541498\C,0.1536920258,2.5321977271,0.0497634935 \O,1.0722115398,3.2463814284,0.8072095818\C,2.2719955557,2.5523806854, 0.9368467304\O,3.1821407897,2.9935013298,1.5776737752\O,-0.9597976872, 2.9374129638,-0.1306910376\H,0.8022174181,1.2685907929,-1.5418621605\H ,2.9931606975,1.2327432882,-0.572245549\H,3.3187928275,0.0296532355,1. 6043654406\H,1.3741443338,0.0066350219,3.1682709337\C,-1.3346095388,-0 .0112519104,2.2912567311\H,-1.9324213102,0.8716396756,2.0289708767\H,- 1.9398831217,-0.8903299701,2.0303807504\H,-1.180571351,-0.0127657671,3 .375045635\H,-1.0117446016,0.0016712639,-0.3985781872\\Version=EM64L-G 09RevD.01\State=1-A\HF=-652.079875\RMSD=9.976e-09\RMSF=2.817e-05\Dipol e=0.1317384,-1.8208048,-0.6202169\Quadrupole=-1.4854755,-3.8566205,5.3 420961,0.3977967,-4.2356807,-1.8514936\PG=C01 [X(C11H12O3)]\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 37 minutes 2.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 20:05:21 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" --------------------------- C11H12O3 endo C-A product 2 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0022728372,-0.015061457,0.0184654016 C,0,-0.0222992288,-0.011825838,1.5389105864 C,0,1.2039494147,0.0008626692,2.0846178298 C,0,2.3521881124,0.0001731164,1.0993211523 C,0,2.2129730127,-1.2533736047,0.1912067108 C,0,0.8003392096,-1.2585542583,-0.4613028631 H,0,0.2482915534,-2.1639557912,-0.1898635531 H,0,0.8729688613,-1.2468545419,-1.5557581512 H,0,2.3653639238,-2.1512423465,0.7978236146 H,0,2.9990654629,-1.2465002616,-0.5739533512 C,0,2.2001986457,1.2395277736,0.1644337737 C,0,0.7921573898,1.2397778139,-0.4575177815 C,0,0.1615412292,2.5324163548,0.0384998618 O,0,1.0800607432,3.2466000561,0.7959459501 C,0,2.2798447592,2.5525993131,0.9255830987 O,0,3.1899899932,2.9937199575,1.5664101435 O,0,-0.9519484837,2.9376315915,-0.1419546693 H,0,0.8100666215,1.2688094206,-1.5531257922 H,0,3.0010099009,1.2329619159,-0.5835091807 H,0,3.3266420309,0.0298718632,1.5931018089 H,0,1.3819935373,0.0068536496,3.157007302 C,0,-1.3267603354,-0.0110332827,2.2799930994 H,0,-1.9245721067,0.8718583033,2.017707245 H,0,-1.9320339183,-0.8901113424,2.0191171187 H,0,-1.1727221475,-0.0125471394,3.3637820033 H,0,-1.0038953982,0.0018898916,-0.4098418189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5535 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.5003 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.513 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5598 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5561 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.097 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5393 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.5198 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5214 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0961 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3883 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.1986 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3921 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.1973 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.098 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.59 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.1854 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 112.1278 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 106.8596 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 111.3511 calculate D2E/DX2 analytically ! ! A6 A(12,1,26) 109.5392 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0643 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 120.5274 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 126.4061 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3757 calculate D2E/DX2 analytically ! ! A11 A(2,3,21) 123.418 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 121.2057 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.2338 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 108.4206 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 112.4853 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 106.3748 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 111.4573 calculate D2E/DX2 analytically ! ! A18 A(11,4,20) 109.6395 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.2096 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 108.9912 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.7739 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.8647 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.9811 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.9786 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.524 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.0512 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.4882 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.8923 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.9925 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.836 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 109.3554 calculate D2E/DX2 analytically ! ! A32 A(4,11,15) 112.4071 calculate D2E/DX2 analytically ! ! A33 A(4,11,19) 109.4582 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 104.4865 calculate D2E/DX2 analytically ! ! A35 A(12,11,19) 113.123 calculate D2E/DX2 analytically ! ! A36 A(15,11,19) 107.9818 calculate D2E/DX2 analytically ! ! A37 A(1,12,11) 109.8979 calculate D2E/DX2 analytically ! ! A38 A(1,12,13) 112.0083 calculate D2E/DX2 analytically ! ! A39 A(1,12,18) 109.5806 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 104.3334 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 112.887 calculate D2E/DX2 analytically ! ! A42 A(13,12,18) 108.0677 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 109.9204 calculate D2E/DX2 analytically ! ! A44 A(12,13,17) 128.5523 calculate D2E/DX2 analytically ! ! A45 A(14,13,17) 121.5238 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 111.3803 calculate D2E/DX2 analytically ! ! A47 A(11,15,14) 109.8105 calculate D2E/DX2 analytically ! ! A48 A(11,15,16) 128.7688 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 121.4199 calculate D2E/DX2 analytically ! ! A50 A(2,22,23) 110.8433 calculate D2E/DX2 analytically ! ! A51 A(2,22,24) 111.1788 calculate D2E/DX2 analytically ! ! A52 A(2,22,25) 111.5122 calculate D2E/DX2 analytically ! ! A53 A(23,22,24) 106.6597 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 108.3135 calculate D2E/DX2 analytically ! ! A55 A(24,22,25) 108.1487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.0799 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -122.4202 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -57.5509 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,22) 121.9491 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -178.4549 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,22) 1.045 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -55.0965 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 66.4199 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -177.0131 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,5) 61.3903 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,7) -177.0933 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,8) -60.5263 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) -179.0261 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -57.5097 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,8) 59.0573 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) 56.3174 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) -59.1676 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) -179.0897 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,11) -60.4377 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -175.9227 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 64.1552 calculate D2E/DX2 analytically ! ! D22 D(26,1,12,11) 178.8164 calculate D2E/DX2 analytically ! ! D23 D(26,1,12,13) 63.3314 calculate D2E/DX2 analytically ! ! D24 D(26,1,12,18) -56.5907 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.3839 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,21) 179.881 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,4) -179.8488 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,21) 0.4161 calculate D2E/DX2 analytically ! ! D29 D(1,2,22,23) -59.4597 calculate D2E/DX2 analytically ! ! D30 D(1,2,22,24) 58.9971 calculate D2E/DX2 analytically ! ! D31 D(1,2,22,25) 179.7792 calculate D2E/DX2 analytically ! ! D32 D(3,2,22,23) 119.9687 calculate D2E/DX2 analytically ! ! D33 D(3,2,22,24) -121.5746 calculate D2E/DX2 analytically ! ! D34 D(3,2,22,25) -0.7924 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -57.498 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,11) 57.4992 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,20) 178.9156 calculate D2E/DX2 analytically ! ! D38 D(21,3,4,5) 122.2435 calculate D2E/DX2 analytically ! ! D39 D(21,3,4,11) -122.7593 calculate D2E/DX2 analytically ! ! D40 D(21,3,4,20) -1.3429 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 54.6576 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,9) -66.5933 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,10) 176.541 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -61.6738 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) 177.0753 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,10) 60.2096 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,6) 178.8613 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,9) 57.6104 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,10) -59.2553 calculate D2E/DX2 analytically ! ! D50 D(3,4,11,12) -53.2328 calculate D2E/DX2 analytically ! ! D51 D(3,4,11,15) 62.3382 calculate D2E/DX2 analytically ! ! D52 D(3,4,11,19) -177.6734 calculate D2E/DX2 analytically ! ! D53 D(5,4,11,12) 62.9733 calculate D2E/DX2 analytically ! ! D54 D(5,4,11,15) 178.5442 calculate D2E/DX2 analytically ! ! D55 D(5,4,11,19) -61.4674 calculate D2E/DX2 analytically ! ! D56 D(20,4,11,12) -176.3841 calculate D2E/DX2 analytically ! ! D57 D(20,4,11,15) -60.8132 calculate D2E/DX2 analytically ! ! D58 D(20,4,11,19) 59.1753 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,1) -0.2745 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,7) -120.6755 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,8) 120.7356 calculate D2E/DX2 analytically ! ! D62 D(9,5,6,1) 119.8314 calculate D2E/DX2 analytically ! ! D63 D(9,5,6,7) -0.5696 calculate D2E/DX2 analytically ! ! D64 D(9,5,6,8) -119.1585 calculate D2E/DX2 analytically ! ! D65 D(10,5,6,1) -121.4266 calculate D2E/DX2 analytically ! ! D66 D(10,5,6,7) 118.1724 calculate D2E/DX2 analytically ! ! D67 D(10,5,6,8) -0.4165 calculate D2E/DX2 analytically ! ! D68 D(4,11,12,1) -1.6225 calculate D2E/DX2 analytically ! ! D69 D(4,11,12,13) 118.6307 calculate D2E/DX2 analytically ! ! D70 D(4,11,12,18) -124.2834 calculate D2E/DX2 analytically ! ! D71 D(15,11,12,1) -122.1563 calculate D2E/DX2 analytically ! ! D72 D(15,11,12,13) -1.903 calculate D2E/DX2 analytically ! ! D73 D(15,11,12,18) 115.1829 calculate D2E/DX2 analytically ! ! D74 D(19,11,12,1) 120.648 calculate D2E/DX2 analytically ! ! D75 D(19,11,12,13) -119.0987 calculate D2E/DX2 analytically ! ! D76 D(19,11,12,18) -2.0128 calculate D2E/DX2 analytically ! ! D77 D(4,11,15,14) -117.8781 calculate D2E/DX2 analytically ! ! D78 D(4,11,15,16) 61.7828 calculate D2E/DX2 analytically ! ! D79 D(12,11,15,14) 0.5981 calculate D2E/DX2 analytically ! ! D80 D(12,11,15,16) -179.741 calculate D2E/DX2 analytically ! ! D81 D(19,11,15,14) 121.2811 calculate D2E/DX2 analytically ! ! D82 D(19,11,15,16) -59.058 calculate D2E/DX2 analytically ! ! D83 D(1,12,13,14) 121.5168 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,17) -57.8038 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) 2.6896 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,17) -176.631 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) -117.6807 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,17) 62.9987 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -2.4557 calculate D2E/DX2 analytically ! ! D90 D(17,13,14,15) 176.921 calculate D2E/DX2 analytically ! ! D91 D(13,14,15,11) 1.1407 calculate D2E/DX2 analytically ! ! D92 D(13,14,15,16) -178.5495 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002273 -0.015061 0.018465 2 6 0 -0.022299 -0.011826 1.538911 3 6 0 1.203949 0.000863 2.084618 4 6 0 2.352188 0.000173 1.099321 5 6 0 2.212973 -1.253374 0.191207 6 6 0 0.800339 -1.258554 -0.461303 7 1 0 0.248292 -2.163956 -0.189864 8 1 0 0.872969 -1.246855 -1.555758 9 1 0 2.365364 -2.151242 0.797824 10 1 0 2.999065 -1.246500 -0.573953 11 6 0 2.200199 1.239528 0.164434 12 6 0 0.792157 1.239778 -0.457518 13 6 0 0.161541 2.532416 0.038500 14 8 0 1.080061 3.246600 0.795946 15 6 0 2.279845 2.552599 0.925583 16 8 0 3.189990 2.993720 1.566410 17 8 0 -0.951948 2.937632 -0.141955 18 1 0 0.810067 1.268809 -1.553126 19 1 0 3.001010 1.232962 -0.583509 20 1 0 3.326642 0.029872 1.593102 21 1 0 1.381994 0.006854 3.157007 22 6 0 -1.326760 -0.011033 2.279993 23 1 0 -1.924572 0.871858 2.017707 24 1 0 -1.932034 -0.890111 2.019117 25 1 0 -1.172722 -0.012547 3.363782 26 1 0 -1.003895 0.001890 -0.409842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520647 0.000000 3 C 2.390244 1.342253 0.000000 4 C 2.586616 2.414865 1.513031 0.000000 5 C 2.539774 2.890361 2.485205 1.554166 0.000000 6 C 1.553500 2.496381 2.868927 2.535385 1.556062 7 H 2.172941 2.773724 3.282223 3.282047 2.198715 8 H 2.180276 3.450185 3.862471 3.285211 2.201713 9 H 3.279461 3.290478 2.763382 2.172479 1.094246 10 H 3.293656 3.888092 3.441854 2.184603 1.097023 11 C 2.534991 2.897338 2.492772 1.559845 2.493078 12 C 1.557273 2.493106 2.857785 2.528648 2.942000 13 C 2.552530 2.959425 3.417891 3.512340 4.308584 14 O 3.522008 3.519167 3.494400 3.499947 4.679633 15 C 3.550081 3.500331 3.002045 2.559355 3.876753 16 O 4.648703 4.399189 3.629062 3.143471 4.569852 17 O 3.107196 3.519781 4.269676 4.592031 5.262343 18 H 2.184206 3.448702 3.872468 3.320098 3.372277 19 H 3.303386 3.898020 3.444764 2.184641 2.720855 20 H 3.678713 3.349639 2.179049 1.092823 2.202791 21 H 3.428492 2.142574 1.087085 2.274949 3.327863 22 C 2.623138 1.500274 2.538268 3.863777 4.293734 23 H 2.914846 2.151461 3.248193 4.460263 4.997199 24 H 2.917167 2.156170 3.260754 4.471374 4.544700 25 H 3.545668 2.157227 2.699075 4.189623 4.802897 26 H 1.093668 2.182053 3.331202 3.679792 3.505023 6 7 8 9 10 6 C 0.000000 7 H 1.094618 0.000000 8 H 1.096925 1.759819 0.000000 9 H 2.198089 2.336168 2.929933 0.000000 10 H 2.201643 2.925065 2.341843 1.761223 0.000000 11 C 2.931137 3.939438 3.301923 3.453373 2.713621 12 C 2.498348 3.457287 2.719559 3.943333 3.326497 13 C 3.876767 4.702721 4.163013 5.231641 4.765171 14 O 4.685652 5.562174 5.075878 5.548758 5.074165 15 C 4.317092 5.255219 4.751021 4.706353 4.147173 16 O 5.282413 6.191907 5.753173 5.267008 4.753638 17 O 4.558560 5.241094 4.779026 6.146900 5.770970 18 H 2.753133 3.736034 2.516452 4.432005 3.475238 19 H 3.326490 4.389928 3.409299 3.710117 2.479481 20 H 3.501832 4.179484 4.191165 2.512724 2.536249 21 H 3.877080 4.147196 4.903167 3.345167 4.255101 22 C 3.687216 3.635389 4.591193 4.517643 5.327678 23 H 4.255501 4.337150 5.008476 5.388024 5.953684 24 H 3.708652 3.355010 4.557964 4.642159 5.582721 25 H 4.480712 4.390471 5.469026 4.865821 5.867897 26 H 2.201506 2.511424 2.528855 4.176882 4.196321 11 12 13 14 15 11 C 0.000000 12 C 1.539287 0.000000 13 C 2.417342 1.521389 0.000000 14 O 2.383664 2.383568 1.388330 0.000000 15 C 1.519819 2.418612 2.296635 1.392094 0.000000 16 O 2.454061 3.594746 3.423275 2.260390 1.197335 17 O 3.593531 2.454423 1.198592 2.259243 3.425255 18 H 2.209827 1.096139 2.133204 3.082643 3.154736 19 H 1.095792 2.212453 3.184032 3.106072 2.130465 20 H 2.184773 3.477431 4.324047 4.003739 2.811676 21 H 3.338329 3.864298 4.194408 4.020166 3.502315 22 C 4.298713 3.680802 3.702495 4.313625 4.627552 23 H 4.536908 3.693606 3.320630 4.019940 4.657762 24 H 5.005053 4.253395 4.474326 5.261297 5.548693 25 H 4.814573 4.475645 4.394838 4.721319 4.944189 26 H 3.482493 2.181844 2.821846 4.040414 4.367199 16 17 18 19 20 16 O 0.000000 17 O 4.480771 0.000000 18 H 4.286124 2.807324 0.000000 19 H 2.785343 4.327441 2.396179 0.000000 20 H 2.967117 5.456356 4.215076 2.508206 0.000000 21 H 3.836694 4.991983 4.909683 4.256292 2.495594 22 C 5.471634 3.834180 4.571305 5.336362 4.704003 23 H 5.555602 3.142858 4.515160 5.581942 5.335211 24 H 6.443929 4.503600 4.994094 5.967916 5.355514 25 H 5.594769 4.587209 5.454293 5.878132 4.835430 26 H 5.517725 2.948396 2.490510 4.193443 4.771386 21 22 23 24 25 21 H 0.000000 22 C 2.847248 0.000000 23 H 3.602723 1.098030 0.000000 24 H 3.616921 1.098722 1.761986 0.000000 25 H 2.563143 1.094682 1.777461 1.776175 0.000000 26 H 4.291259 2.709173 2.738154 2.748991 3.777426 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -1.193360 0.690713 -0.686856 2 6 0 -1.204650 0.734468 0.833120 3 6 0 -0.893124 -0.443835 1.395433 4 6 0 -0.605363 -1.569120 0.425798 5 6 0 -1.849533 -1.754673 -0.486914 6 6 0 -2.199133 -0.395246 -1.158530 7 1 0 -3.214146 -0.080063 -0.896622 8 1 0 -2.163869 -0.476526 -2.251871 9 1 0 -2.685468 -2.116053 0.119709 10 1 0 -1.644912 -2.524381 -1.241327 11 6 0 0.563424 -1.128079 -0.508298 12 6 0 0.220051 0.228621 -1.149284 13 6 0 1.314634 1.164632 -0.658981 14 8 0 2.228992 0.460134 0.112442 15 6 0 1.851408 -0.871976 0.256789 16 8 0 2.499709 -1.637143 0.910881 17 8 0 1.433894 2.341287 -0.853615 18 1 0 0.258631 0.204627 -2.244481 19 1 0 0.758553 -1.915147 -1.245325 20 1 0 -0.339126 -2.499880 0.932813 21 1 0 -0.849338 -0.601389 2.470149 22 6 0 -1.529471 2.008091 1.556445 23 1 0 -0.819728 2.801752 1.288046 24 1 0 -2.529162 2.374639 1.285425 25 1 0 -1.498938 1.872094 2.642217 26 1 0 -1.422564 1.664531 -1.128729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9748035 0.7650199 0.6018454 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 946.0272046233 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 234 RedAO= T EigKep= 7.98D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/264464/Gau-12067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -652.079874966 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 234 NOA= 51 NOB= 51 NVA= 183 NVB= 183 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 1.10D+02 5.03D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 2.04D+01 6.70D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 2.05D-01 8.12D-02. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 7.29D-04 4.29D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 1.31D-06 9.73D-05. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 56 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 1.25D-09 2.90D-06. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 3 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 1.06D-12 9.68D-08. 3 vectors produced by pass 7 Test12= 1.15D-14 1.23D-09 XBig12= 1.23D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 455 with 81 vectors. Isotropic polarizability for W= 0.000000 107.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21811 -19.15851 -19.15776 -10.33427 -10.33335 Alpha occ. eigenvalues -- -10.22730 -10.22618 -10.21624 -10.21621 -10.20322 Alpha occ. eigenvalues -- -10.20308 -10.20174 -10.19110 -10.19007 -1.13643 Alpha occ. eigenvalues -- -1.07079 -1.03208 -0.89431 -0.80087 -0.78339 Alpha occ. eigenvalues -- -0.76979 -0.70392 -0.68449 -0.63465 -0.63008 Alpha occ. eigenvalues -- -0.59338 -0.57120 -0.53346 -0.50676 -0.49614 Alpha occ. eigenvalues -- -0.47953 -0.46299 -0.46229 -0.44133 -0.43555 Alpha occ. eigenvalues -- -0.43081 -0.42106 -0.42023 -0.41230 -0.40752 Alpha occ. eigenvalues -- -0.39795 -0.37403 -0.37255 -0.36970 -0.33983 Alpha occ. eigenvalues -- -0.33285 -0.32664 -0.31289 -0.30009 -0.27439 Alpha occ. eigenvalues -- -0.25276 Alpha virt. eigenvalues -- -0.02512 -0.00510 0.00702 0.06550 0.09351 Alpha virt. eigenvalues -- 0.11076 0.11509 0.12486 0.13300 0.14419 Alpha virt. eigenvalues -- 0.15258 0.15616 0.15990 0.16479 0.16622 Alpha virt. eigenvalues -- 0.17867 0.19398 0.20305 0.20905 0.21483 Alpha virt. eigenvalues -- 0.22649 0.24514 0.25043 0.27324 0.29067 Alpha virt. eigenvalues -- 0.32435 0.33085 0.34424 0.37993 0.40700 Alpha virt. eigenvalues -- 0.42244 0.44326 0.48288 0.49328 0.51226 Alpha virt. eigenvalues -- 0.52272 0.54511 0.55373 0.56835 0.57979 Alpha virt. eigenvalues -- 0.59077 0.59976 0.60906 0.61784 0.63714 Alpha virt. eigenvalues -- 0.65020 0.65366 0.65806 0.68335 0.68674 Alpha virt. eigenvalues -- 0.71382 0.71666 0.72465 0.73887 0.76109 Alpha virt. eigenvalues -- 0.78053 0.79314 0.80846 0.81695 0.82693 Alpha virt. eigenvalues -- 0.83499 0.84275 0.84611 0.85787 0.86448 Alpha virt. eigenvalues -- 0.86868 0.87934 0.89149 0.89754 0.91133 Alpha virt. eigenvalues -- 0.92061 0.93891 0.94648 0.94885 0.97198 Alpha virt. eigenvalues -- 0.97974 0.99674 1.00851 1.02364 1.05168 Alpha virt. eigenvalues -- 1.05752 1.09315 1.10063 1.16797 1.19961 Alpha virt. eigenvalues -- 1.20399 1.23718 1.25047 1.25352 1.33157 Alpha virt. eigenvalues -- 1.33949 1.38509 1.39697 1.40679 1.46734 Alpha virt. eigenvalues -- 1.48113 1.53896 1.55074 1.61478 1.62492 Alpha virt. eigenvalues -- 1.64728 1.67001 1.68576 1.70024 1.70882 Alpha virt. eigenvalues -- 1.71644 1.73070 1.73680 1.75172 1.77462 Alpha virt. eigenvalues -- 1.78076 1.79916 1.80105 1.82346 1.84125 Alpha virt. eigenvalues -- 1.85743 1.86739 1.88905 1.90540 1.92022 Alpha virt. eigenvalues -- 1.95352 1.96192 1.97069 1.98252 1.99342 Alpha virt. eigenvalues -- 2.00678 2.01633 2.03816 2.05792 2.09916 Alpha virt. eigenvalues -- 2.10122 2.12947 2.13746 2.18932 2.20194 Alpha virt. eigenvalues -- 2.24155 2.26178 2.27125 2.30792 2.33762 Alpha virt. eigenvalues -- 2.35775 2.37636 2.40817 2.43010 2.43797 Alpha virt. eigenvalues -- 2.46170 2.47401 2.48279 2.51318 2.54947 Alpha virt. eigenvalues -- 2.56989 2.61611 2.63434 2.65747 2.66224 Alpha virt. eigenvalues -- 2.69305 2.71926 2.72755 2.73895 2.78578 Alpha virt. eigenvalues -- 2.81294 2.83643 2.87811 2.92673 2.98488 Alpha virt. eigenvalues -- 2.98636 3.01995 3.14571 3.22906 4.01785 Alpha virt. eigenvalues -- 4.08445 4.14156 4.19735 4.23384 4.29589 Alpha virt. eigenvalues -- 4.40492 4.44833 4.50870 4.56108 4.59948 Alpha virt. eigenvalues -- 4.66227 4.89600 4.97023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010053 0.379155 -0.059944 -0.003497 -0.036612 0.361424 2 C 0.379155 4.700702 0.669886 -0.032656 -0.030060 -0.028128 3 C -0.059944 0.669886 5.074980 0.362693 -0.039125 -0.029246 4 C -0.003497 -0.032656 0.362693 4.935026 0.372207 -0.038078 5 C -0.036612 -0.030060 -0.039125 0.372207 5.077479 0.349958 6 C 0.361424 -0.028128 -0.029246 -0.038078 0.349958 5.073958 7 H -0.031478 -0.004368 0.001738 0.001367 -0.029782 0.372319 8 H -0.033221 0.004412 0.001079 0.000905 -0.032494 0.361137 9 H 0.001178 0.001711 -0.003035 -0.030876 0.370781 -0.029514 10 H 0.000989 0.001062 0.004871 -0.034302 0.360831 -0.032189 11 C -0.035020 -0.033605 -0.036240 0.342522 -0.041738 -0.023744 12 C 0.331571 -0.025321 -0.031775 -0.035796 -0.024165 -0.038448 13 C -0.028549 0.000688 0.002063 0.000880 0.000004 0.004165 14 O 0.000455 -0.000389 -0.000069 -0.000142 -0.000098 -0.000094 15 C 0.001069 0.001504 0.000009 -0.025756 0.004023 -0.000037 16 O -0.000026 0.000004 -0.001094 0.000630 0.000048 -0.000004 17 O 0.001585 -0.001088 -0.000041 -0.000009 -0.000004 0.000073 18 H -0.023336 0.004039 0.001263 0.001792 0.000345 -0.005389 19 H 0.001386 0.001119 0.004485 -0.024478 -0.005787 0.000322 20 H -0.000036 0.005711 -0.032620 0.371642 -0.035062 0.005094 21 H 0.006775 -0.042821 0.363907 -0.046050 0.003230 -0.000196 22 C -0.059996 0.383079 -0.062938 0.006775 -0.000052 0.002506 23 H -0.001668 -0.027867 0.000292 -0.000184 -0.000019 0.000053 24 H -0.002141 -0.029636 0.000699 -0.000168 0.000047 0.000371 25 H 0.004400 -0.029200 -0.003353 0.000056 0.000003 -0.000143 26 H 0.370524 -0.040978 0.007522 -0.000317 0.005008 -0.034922 7 8 9 10 11 12 1 C -0.031478 -0.033221 0.001178 0.000989 -0.035020 0.331571 2 C -0.004368 0.004412 0.001711 0.001062 -0.033605 -0.025321 3 C 0.001738 0.001079 -0.003035 0.004871 -0.036240 -0.031775 4 C 0.001367 0.000905 -0.030876 -0.034302 0.342522 -0.035796 5 C -0.029782 -0.032494 0.370781 0.360831 -0.041738 -0.024165 6 C 0.372319 0.361137 -0.029514 -0.032189 -0.023744 -0.038448 7 H 0.576027 -0.035758 -0.009882 0.004009 0.000304 0.004849 8 H -0.035758 0.600834 0.004164 -0.008233 0.001447 -0.005943 9 H -0.009882 0.004164 0.574976 -0.035210 0.004940 0.000340 10 H 0.004009 -0.008233 -0.035210 0.601394 -0.005610 0.001347 11 C 0.000304 0.001447 0.004940 -0.005610 5.435063 0.242165 12 C 0.004849 -0.005943 0.000340 0.001347 0.242165 5.437478 13 C -0.000107 0.000079 0.000008 -0.000016 -0.042155 0.293937 14 O 0.000001 0.000001 0.000001 0.000001 -0.092244 -0.093253 15 C 0.000008 -0.000015 -0.000106 0.000092 0.294006 -0.041063 16 O 0.000000 0.000000 0.000000 0.000000 -0.075108 0.003276 17 O 0.000000 0.000000 0.000000 0.000000 0.003293 -0.076931 18 H 0.000020 0.004654 0.000012 -0.000441 -0.027096 0.344444 19 H 0.000013 -0.000466 0.000043 0.004854 0.345774 -0.027106 20 H -0.000122 -0.000147 -0.002296 -0.001737 -0.043585 0.005893 21 H -0.000015 0.000020 0.000473 -0.000166 0.003359 -0.000242 22 C 0.000678 -0.000172 -0.000015 0.000013 -0.000083 0.002661 23 H -0.000011 0.000007 0.000001 0.000000 0.000072 -0.000073 24 H 0.000297 -0.000034 -0.000013 -0.000002 -0.000028 0.000046 25 H -0.000033 0.000003 0.000000 0.000000 -0.000002 -0.000163 26 H -0.002238 -0.001768 -0.000124 -0.000149 0.005808 -0.041765 13 14 15 16 17 18 1 C -0.028549 0.000455 0.001069 -0.000026 0.001585 -0.023336 2 C 0.000688 -0.000389 0.001504 0.000004 -0.001088 0.004039 3 C 0.002063 -0.000069 0.000009 -0.001094 -0.000041 0.001263 4 C 0.000880 -0.000142 -0.025756 0.000630 -0.000009 0.001792 5 C 0.000004 -0.000098 0.004023 0.000048 -0.000004 0.000345 6 C 0.004165 -0.000094 -0.000037 -0.000004 0.000073 -0.005389 7 H -0.000107 0.000001 0.000008 0.000000 0.000000 0.000020 8 H 0.000079 0.000001 -0.000015 0.000000 0.000000 0.004654 9 H 0.000008 0.000001 -0.000106 0.000000 0.000000 0.000012 10 H -0.000016 0.000001 0.000092 0.000000 0.000000 -0.000441 11 C -0.042155 -0.092244 0.294006 -0.075108 0.003293 -0.027096 12 C 0.293937 -0.093253 -0.041063 0.003276 -0.076931 0.344444 13 C 4.360448 0.219932 -0.018588 -0.000110 0.598792 -0.026418 14 O 0.219932 8.319985 0.215914 -0.065145 -0.065034 0.001556 15 C -0.018588 0.215914 4.355718 0.608209 -0.000021 0.003266 16 O -0.000110 -0.065145 0.608209 7.961017 -0.000029 -0.000045 17 O 0.598792 -0.065034 -0.000021 -0.000029 7.975412 -0.000736 18 H -0.026418 0.001556 0.003266 -0.000045 -0.000736 0.551672 19 H 0.003440 0.001751 -0.026629 -0.000782 -0.000044 -0.005311 20 H -0.000062 0.000132 -0.002866 0.004494 0.000001 -0.000151 21 H -0.000039 -0.000015 0.000863 -0.000104 0.000000 0.000021 22 C 0.001113 -0.000043 0.000023 0.000001 -0.001005 -0.000202 23 H 0.000930 -0.000024 -0.000027 0.000000 0.002555 -0.000023 24 H 0.000010 -0.000001 0.000001 0.000000 0.000013 0.000007 25 H -0.000039 0.000003 0.000002 0.000000 0.000009 0.000003 26 H -0.003456 0.000120 -0.000074 0.000001 0.004621 -0.002382 19 20 21 22 23 24 1 C 0.001386 -0.000036 0.006775 -0.059996 -0.001668 -0.002141 2 C 0.001119 0.005711 -0.042821 0.383079 -0.027867 -0.029636 3 C 0.004485 -0.032620 0.363907 -0.062938 0.000292 0.000699 4 C -0.024478 0.371642 -0.046050 0.006775 -0.000184 -0.000168 5 C -0.005787 -0.035062 0.003230 -0.000052 -0.000019 0.000047 6 C 0.000322 0.005094 -0.000196 0.002506 0.000053 0.000371 7 H 0.000013 -0.000122 -0.000015 0.000678 -0.000011 0.000297 8 H -0.000466 -0.000147 0.000020 -0.000172 0.000007 -0.000034 9 H 0.000043 -0.002296 0.000473 -0.000015 0.000001 -0.000013 10 H 0.004854 -0.001737 -0.000166 0.000013 0.000000 -0.000002 11 C 0.345774 -0.043585 0.003359 -0.000083 0.000072 -0.000028 12 C -0.027106 0.005893 -0.000242 0.002661 -0.000073 0.000046 13 C 0.003440 -0.000062 -0.000039 0.001113 0.000930 0.000010 14 O 0.001751 0.000132 -0.000015 -0.000043 -0.000024 -0.000001 15 C -0.026629 -0.002866 0.000863 0.000023 -0.000027 0.000001 16 O -0.000782 0.004494 -0.000104 0.000001 0.000000 0.000000 17 O -0.000044 0.000001 0.000000 -0.001005 0.002555 0.000013 18 H -0.005311 -0.000151 0.000021 -0.000202 -0.000023 0.000007 19 H 0.552799 -0.002113 -0.000167 0.000014 -0.000002 0.000000 20 H -0.002113 0.581819 -0.005457 -0.000127 0.000002 0.000002 21 H -0.000167 -0.005457 0.584132 -0.010358 0.000077 0.000081 22 C 0.000014 -0.000127 -0.010358 5.182755 0.362005 0.360229 23 H -0.000002 0.000002 0.000077 0.362005 0.543104 -0.033767 24 H 0.000000 0.000002 0.000081 0.360229 -0.033767 0.573492 25 H 0.000000 -0.000005 0.005842 0.364870 -0.025995 -0.028306 26 H -0.000158 0.000001 -0.000124 -0.007159 0.001667 0.001840 25 26 1 C 0.004400 0.370524 2 C -0.029200 -0.040978 3 C -0.003353 0.007522 4 C 0.000056 -0.000317 5 C 0.000003 0.005008 6 C -0.000143 -0.034922 7 H -0.000033 -0.002238 8 H 0.000003 -0.001768 9 H 0.000000 -0.000124 10 H 0.000000 -0.000149 11 C -0.000002 0.005808 12 C -0.000163 -0.041765 13 C -0.000039 -0.003456 14 O 0.000003 0.000120 15 C 0.000002 -0.000074 16 O 0.000000 0.000001 17 O 0.000009 0.004621 18 H 0.000003 -0.002382 19 H 0.000000 -0.000158 20 H -0.000005 0.000001 21 H 0.005842 -0.000124 22 C 0.364870 -0.007159 23 H -0.025995 0.001667 24 H -0.028306 0.001840 25 H 0.551538 0.000065 26 H 0.000065 0.589639 Mulliken charges: 1 1 C -0.155042 2 C 0.173045 3 C -0.196006 4 C -0.124186 5 C -0.268968 6 C -0.271249 7 H 0.152163 8 H 0.139510 9 H 0.152440 10 H 0.138594 11 C -0.222496 12 C -0.225961 13 C 0.633050 14 O -0.443300 15 C 0.630476 16 O -0.435230 17 O -0.441412 18 H 0.178438 19 H 0.177041 20 H 0.151595 21 H 0.136973 22 C -0.524571 23 H 0.178895 24 H 0.156959 25 H 0.160445 26 H 0.148799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006244 2 C 0.173045 3 C -0.059033 4 C 0.027408 5 C 0.022067 6 C 0.020425 11 C -0.045455 12 C -0.047524 13 C 0.633050 14 O -0.443300 15 C 0.630476 16 O -0.435230 17 O -0.441412 22 C -0.028273 APT charges: 1 1 C 0.104531 2 C 0.051297 3 C -0.099233 4 C 0.148251 5 C 0.085953 6 C 0.092498 7 H -0.035476 8 H -0.042023 9 H -0.035873 10 H -0.042939 11 C -0.084088 12 C -0.067539 13 C 1.090060 14 O -0.866402 15 C 1.108742 16 O -0.692947 17 O -0.688526 18 H -0.009614 19 H -0.009704 20 H -0.028445 21 H 0.017175 22 C 0.062879 23 H 0.001979 24 H -0.022349 25 H -0.012752 26 H -0.025455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079077 2 C 0.051297 3 C -0.082059 4 C 0.119807 5 C 0.007142 6 C 0.015000 11 C -0.093793 12 C -0.077153 13 C 1.090060 14 O -0.866402 15 C 1.108742 16 O -0.692947 17 O -0.688526 22 C 0.029757 Electronic spatial extent (au): = 2190.7012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3940 Y= -1.4852 Z= -1.5821 Tot= 4.9006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.1312 YY= -86.7581 ZZ= -77.4177 XY= -1.3077 XZ= -3.8669 YZ= 5.0199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6955 YY= -2.3225 ZZ= 7.0180 XY= -1.3077 XZ= -3.8669 YZ= 5.0199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2093 YYY= -10.5257 ZZZ= -0.3699 XYY= -16.0698 XXY= 7.4970 XXZ= -11.6197 XZZ= 3.5601 YZZ= 0.5436 YYZ= 3.8168 XYZ= 9.2500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.5623 YYYY= -1006.7764 ZZZZ= -523.9565 XXXY= 14.7100 XXXZ= -22.6506 YYYX= -14.9792 YYYZ= 16.1668 ZZZX= -3.8759 ZZZY= -8.3040 XXYY= -409.0161 XXZZ= -314.6694 YYZZ= -256.2498 XXYZ= 15.7152 YYXZ= -3.0495 ZZXY= 1.6680 N-N= 9.460272046233D+02 E-N=-3.410146485563D+03 KE= 6.461303034210D+02 Exact polarizability: 102.790 -5.175 121.257 4.459 -4.517 97.906 Approx polarizability: 144.247 -13.338 197.306 10.376 -20.576 151.473 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -13.7244 -0.0008 -0.0006 0.0004 7.6025 13.9012 Low frequencies --- 52.2033 102.6293 145.3042 Diagonal vibrational polarizability: 16.7154847 16.5328934 10.7942279 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 -- 52.0094 102.6200 145.3026 Red. masses -- 6.3693 3.9794 14.1230 Frc consts -- 0.0102 0.0247 0.1757 IR Inten -- 0.2818 3.6721 3.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.08 0.01 0.04 0.05 -0.01 -0.01 0.01 2 6 0.04 -0.09 0.08 -0.08 0.01 0.05 -0.03 0.00 0.01 3 6 -0.01 -0.15 -0.01 -0.04 0.02 0.04 -0.07 -0.01 0.01 4 6 -0.02 -0.07 -0.09 0.01 0.04 0.04 -0.04 -0.01 0.02 5 6 0.00 0.01 -0.13 0.01 0.04 0.03 0.00 -0.01 -0.03 6 6 -0.03 0.09 0.03 0.03 0.04 0.01 0.00 -0.01 -0.01 7 1 0.00 0.07 0.13 0.02 0.04 -0.02 -0.01 -0.01 -0.02 8 1 -0.10 0.20 0.02 0.06 0.03 0.02 0.01 0.01 -0.02 9 1 0.00 -0.09 -0.19 0.00 0.06 0.03 -0.02 -0.04 -0.07 10 1 0.03 0.11 -0.23 0.00 0.03 0.04 0.04 0.01 -0.04 11 6 0.01 0.02 -0.01 0.00 0.02 0.03 0.00 0.00 0.04 12 6 -0.01 0.01 -0.02 0.01 0.03 0.05 0.00 -0.01 0.02 13 6 0.03 0.01 -0.14 0.08 -0.01 -0.04 -0.04 0.02 0.05 14 8 -0.03 0.06 -0.02 0.09 -0.04 -0.06 -0.37 0.17 0.57 15 6 -0.06 0.08 0.10 0.04 -0.02 -0.03 -0.02 0.02 0.06 16 8 -0.15 0.15 0.25 0.05 -0.05 -0.07 0.26 -0.10 -0.36 17 8 0.11 -0.03 -0.30 0.17 -0.03 -0.12 0.17 -0.07 -0.35 18 1 -0.11 -0.01 -0.02 -0.03 0.02 0.04 0.01 -0.01 0.02 19 1 0.12 0.05 -0.02 -0.04 0.03 0.02 0.01 -0.02 0.06 20 1 -0.03 -0.11 -0.17 0.00 0.03 0.04 -0.06 -0.01 0.02 21 1 -0.02 -0.23 -0.02 -0.14 -0.01 0.04 -0.07 0.00 0.01 22 6 0.10 -0.14 0.19 -0.36 -0.07 0.06 0.09 0.03 0.00 23 1 0.12 -0.14 0.25 -0.49 0.08 0.15 0.20 -0.05 0.02 24 1 0.11 -0.08 0.23 -0.41 -0.25 -0.02 0.15 0.16 -0.02 25 1 0.10 -0.23 0.18 -0.44 -0.10 0.06 0.06 0.03 0.00 26 1 0.03 0.06 0.15 0.02 0.04 0.05 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 175.4043 200.0968 207.5230 Red. masses -- 2.3056 1.4186 2.8550 Frc consts -- 0.0418 0.0335 0.0724 IR Inten -- 0.7014 0.4561 0.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.10 0.02 -0.02 2 6 0.06 0.00 -0.02 -0.01 -0.01 0.00 0.12 0.02 -0.02 3 6 0.15 0.02 -0.03 0.03 0.00 0.00 0.12 0.02 -0.03 4 6 0.07 0.01 -0.03 0.04 0.01 0.00 0.04 0.00 -0.04 5 6 -0.01 -0.01 0.10 0.00 -0.03 0.07 -0.01 0.08 0.00 6 6 0.01 -0.04 0.02 0.02 -0.06 -0.01 -0.06 0.13 0.12 7 1 0.00 -0.03 -0.04 0.00 -0.07 -0.09 0.02 0.19 0.36 8 1 0.04 -0.10 0.02 0.10 -0.11 0.00 -0.31 0.16 0.11 9 1 0.03 0.10 0.21 0.02 0.05 0.14 0.02 0.02 0.01 10 1 -0.12 -0.08 0.14 -0.06 -0.09 0.12 -0.04 0.15 -0.07 11 6 0.01 0.02 -0.11 -0.01 0.03 -0.05 0.05 -0.07 -0.05 12 6 0.00 0.04 -0.05 -0.01 0.05 -0.01 0.04 -0.09 -0.08 13 6 0.00 0.02 0.01 0.01 0.03 0.00 -0.03 -0.05 -0.02 14 8 -0.07 0.00 0.08 -0.01 0.00 0.01 -0.06 0.01 0.07 15 6 -0.05 -0.01 -0.02 -0.03 0.01 -0.03 0.01 -0.02 0.01 16 8 -0.14 -0.03 0.03 -0.08 -0.02 0.00 0.02 0.01 0.04 17 8 0.06 0.01 0.01 0.06 0.02 0.00 -0.13 -0.04 0.02 18 1 0.00 0.10 -0.05 -0.01 0.08 -0.01 0.03 -0.09 -0.08 19 1 0.00 0.03 -0.12 -0.02 0.04 -0.07 0.06 -0.10 -0.02 20 1 0.13 0.02 -0.04 0.10 0.02 0.00 -0.01 -0.02 -0.04 21 1 0.23 0.04 -0.03 0.05 0.01 0.00 0.06 -0.01 -0.03 22 6 -0.04 -0.03 -0.01 0.01 -0.01 0.00 -0.11 -0.03 -0.04 23 1 -0.37 0.16 -0.32 0.33 -0.16 0.40 -0.04 0.01 0.25 24 1 -0.25 -0.35 0.31 0.23 0.29 -0.39 -0.03 -0.04 -0.37 25 1 0.37 0.06 -0.01 -0.50 -0.14 0.00 -0.49 -0.10 -0.04 26 1 -0.06 -0.02 -0.02 -0.08 -0.02 0.00 0.17 0.04 -0.01 7 8 9 A A A Frequencies -- 231.2031 301.6907 327.0032 Red. masses -- 2.0779 3.1973 3.3591 Frc consts -- 0.0654 0.1715 0.2116 IR Inten -- 1.3264 1.3315 2.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.00 0.04 -0.04 0.06 0.01 0.15 2 6 -0.02 0.01 0.00 -0.02 0.13 -0.03 0.05 -0.06 0.15 3 6 -0.02 0.01 0.00 0.02 0.14 -0.02 0.03 -0.08 0.13 4 6 0.03 0.01 0.00 0.04 0.08 0.06 0.03 -0.02 0.03 5 6 0.11 -0.09 -0.08 0.18 -0.03 -0.07 0.09 0.03 -0.06 6 6 -0.10 -0.03 0.14 0.08 -0.04 -0.05 0.16 0.05 -0.04 7 1 -0.03 -0.08 0.47 0.05 -0.14 -0.06 0.09 -0.01 -0.23 8 1 -0.41 0.08 0.12 0.11 -0.02 -0.05 0.38 0.12 -0.04 9 1 0.13 -0.38 -0.23 0.13 -0.20 -0.23 0.03 0.02 -0.15 10 1 0.34 0.10 -0.21 0.41 0.05 -0.08 0.15 0.05 -0.06 11 6 0.00 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 12 6 -0.02 0.04 0.01 0.00 -0.04 -0.03 -0.01 0.01 0.05 13 6 0.02 0.02 0.02 -0.03 -0.05 -0.03 -0.03 0.00 -0.01 14 8 0.01 -0.02 0.00 -0.03 -0.02 0.01 -0.01 0.01 0.00 15 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.04 -0.01 -0.03 16 8 -0.06 -0.04 -0.01 -0.08 -0.09 -0.01 -0.12 -0.08 -0.04 17 8 0.09 0.01 0.02 -0.12 -0.05 -0.04 -0.13 0.00 -0.07 18 1 -0.01 0.06 0.01 -0.01 -0.06 -0.02 -0.11 0.05 0.05 19 1 -0.01 0.05 -0.02 -0.05 -0.06 0.05 -0.04 0.03 -0.02 20 1 0.08 0.03 0.01 0.05 0.13 0.14 0.04 -0.06 -0.04 21 1 -0.02 0.00 0.00 0.03 0.19 -0.01 0.02 -0.15 0.12 22 6 -0.01 0.06 -0.08 -0.01 0.02 0.21 -0.02 0.08 -0.13 23 1 0.00 0.03 -0.16 -0.01 0.09 0.39 -0.03 0.03 -0.32 24 1 0.00 0.05 -0.12 -0.02 0.09 0.34 -0.01 -0.03 -0.33 25 1 -0.01 0.16 -0.07 0.03 -0.25 0.17 -0.10 0.41 -0.09 26 1 -0.10 -0.03 0.01 0.01 0.00 -0.13 0.08 0.06 0.24 10 11 12 A A A Frequencies -- 387.1040 430.7962 459.8954 Red. masses -- 3.8935 6.7235 4.0625 Frc consts -- 0.3437 0.7352 0.5062 IR Inten -- 1.9124 10.2410 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.01 0.06 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 2 6 -0.09 0.01 0.06 -0.16 -0.05 -0.08 0.19 -0.04 -0.07 3 6 0.25 0.06 -0.01 0.04 -0.01 -0.09 0.19 0.04 0.06 4 6 0.03 0.02 -0.07 0.07 0.01 -0.09 -0.12 -0.02 0.12 5 6 0.01 0.05 -0.10 -0.05 0.07 0.04 -0.04 0.00 -0.07 6 6 -0.08 0.02 -0.11 -0.13 0.03 0.01 -0.04 -0.01 -0.08 7 1 -0.15 -0.10 -0.25 -0.09 0.07 0.14 -0.03 0.01 -0.05 8 1 0.09 0.08 -0.11 -0.28 -0.02 0.01 -0.07 0.00 -0.08 9 1 0.03 0.00 -0.12 0.05 0.16 0.24 -0.12 -0.13 -0.27 10 1 0.06 0.07 -0.10 -0.25 0.00 0.06 0.20 0.07 -0.07 11 6 0.02 -0.04 -0.03 0.12 0.10 0.06 -0.10 0.04 0.20 12 6 -0.12 0.01 0.10 0.05 0.05 0.16 -0.02 0.00 0.05 13 6 -0.07 -0.06 0.07 0.02 0.04 0.14 -0.01 0.07 0.02 14 8 -0.03 -0.07 -0.01 0.26 0.07 0.07 0.03 0.03 -0.05 15 6 0.05 -0.05 0.01 0.11 0.02 0.10 -0.10 0.07 0.10 16 8 0.12 0.06 0.09 -0.09 -0.25 0.00 -0.04 -0.04 -0.09 17 8 0.05 -0.09 0.00 -0.21 0.01 -0.21 0.04 0.07 0.00 18 1 -0.13 0.08 0.09 0.21 0.12 0.16 0.10 -0.15 0.05 19 1 0.00 0.02 -0.11 0.22 0.17 0.00 0.00 0.03 0.23 20 1 -0.07 -0.01 -0.07 0.04 0.00 -0.10 -0.18 -0.06 0.07 21 1 0.66 0.09 -0.02 0.18 0.04 -0.09 0.38 0.22 0.08 22 6 -0.03 0.07 -0.01 0.02 -0.05 -0.03 0.02 -0.15 -0.05 23 1 0.05 -0.01 -0.03 0.12 -0.15 -0.08 -0.08 0.01 0.13 24 1 0.02 0.14 -0.10 0.06 0.11 0.07 0.00 -0.30 -0.16 25 1 -0.10 0.16 0.01 0.11 -0.09 -0.04 -0.12 -0.26 -0.06 26 1 -0.13 0.03 0.08 -0.03 0.00 -0.07 -0.03 -0.02 -0.02 13 14 15 A A A Frequencies -- 509.7732 564.0372 602.7738 Red. masses -- 4.6761 5.1004 4.8706 Frc consts -- 0.7160 0.9560 1.0427 IR Inten -- 2.7541 4.5023 11.7631 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.06 0.03 0.12 -0.04 -0.08 0.15 0.02 2 6 0.23 0.18 0.07 0.12 0.01 -0.13 0.08 0.03 -0.03 3 6 0.01 0.01 -0.11 -0.06 0.00 -0.08 -0.03 -0.06 -0.15 4 6 -0.12 -0.08 -0.15 0.02 -0.04 0.05 0.13 -0.04 -0.12 5 6 -0.16 -0.21 -0.08 0.08 0.00 0.06 0.10 0.01 0.05 6 6 0.02 -0.13 0.04 0.11 0.04 0.07 0.05 0.02 0.05 7 1 0.01 -0.09 -0.06 0.11 0.01 0.10 -0.02 -0.12 -0.06 8 1 0.13 -0.04 0.03 0.06 0.00 0.07 0.17 0.00 0.06 9 1 -0.15 -0.16 -0.02 0.03 0.00 -0.01 0.18 0.16 0.25 10 1 -0.23 -0.23 -0.08 0.08 0.04 0.02 -0.16 -0.06 0.05 11 6 -0.02 -0.01 -0.03 -0.12 0.01 -0.05 0.01 0.14 0.13 12 6 0.03 0.04 0.06 -0.05 0.16 0.18 -0.15 0.02 -0.02 13 6 0.03 0.03 0.07 -0.12 0.01 0.26 -0.08 -0.12 -0.09 14 8 0.07 0.01 0.01 -0.04 -0.10 -0.04 -0.02 -0.05 -0.05 15 6 -0.01 -0.01 0.05 -0.02 -0.12 -0.10 -0.10 0.14 0.25 16 8 0.04 -0.01 0.00 0.06 0.10 0.06 0.04 -0.05 -0.07 17 8 -0.05 0.02 -0.06 -0.03 -0.06 -0.12 0.02 -0.13 0.08 18 1 0.06 0.11 0.06 0.20 0.34 0.19 -0.22 -0.14 -0.02 19 1 0.09 0.08 -0.11 -0.32 0.14 -0.24 0.34 0.20 0.16 20 1 -0.07 -0.02 -0.06 0.08 -0.01 0.08 0.20 -0.01 -0.11 21 1 -0.02 -0.16 -0.13 -0.29 0.08 -0.07 -0.23 -0.16 -0.16 22 6 -0.05 0.20 0.09 0.05 -0.13 -0.08 0.01 0.00 -0.03 23 1 -0.21 0.39 0.22 -0.03 -0.03 0.01 -0.04 0.04 -0.03 24 1 -0.10 -0.07 -0.08 0.02 -0.21 -0.09 0.00 -0.08 -0.09 25 1 -0.23 0.20 0.10 0.02 -0.23 -0.10 -0.03 0.04 -0.02 26 1 -0.07 -0.11 -0.07 -0.02 0.11 -0.04 -0.12 0.14 0.02 16 17 18 A A A Frequencies -- 624.3871 630.3190 659.9449 Red. masses -- 9.8531 4.9866 5.1690 Frc consts -- 2.2632 1.1673 1.3264 IR Inten -- 2.1930 2.5589 2.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 -0.10 -0.04 -0.01 0.03 0.10 0.02 2 6 -0.14 0.00 -0.01 0.22 -0.01 0.05 -0.16 -0.06 -0.01 3 6 0.06 0.02 -0.04 -0.10 -0.01 0.17 0.09 0.03 0.01 4 6 -0.01 -0.06 0.00 -0.01 0.20 0.02 -0.12 0.03 -0.01 5 6 -0.03 -0.03 -0.01 -0.02 0.04 -0.01 -0.06 -0.10 0.01 6 6 0.05 0.03 0.03 -0.17 -0.07 -0.11 0.11 -0.02 0.08 7 1 0.11 0.11 0.13 -0.21 -0.12 -0.23 0.15 0.05 0.16 8 1 -0.06 0.04 0.03 -0.03 -0.09 -0.11 0.00 -0.02 0.08 9 1 -0.05 -0.01 -0.04 0.04 -0.08 -0.02 -0.14 -0.19 -0.15 10 1 -0.05 -0.01 -0.04 0.16 0.02 0.06 0.11 -0.02 -0.03 11 6 -0.05 -0.04 -0.04 -0.01 0.17 -0.08 -0.17 0.13 -0.05 12 6 0.05 -0.15 0.12 -0.03 0.07 -0.14 0.08 0.17 -0.11 13 6 0.06 -0.23 0.22 0.03 -0.13 0.03 0.23 -0.09 -0.14 14 8 0.18 0.11 0.06 0.11 0.00 0.10 0.05 -0.08 0.09 15 6 -0.15 0.31 -0.14 0.10 0.04 -0.06 -0.11 -0.06 0.11 16 8 -0.21 0.30 -0.24 0.01 0.04 0.03 0.11 0.05 0.01 17 8 0.03 -0.31 0.06 -0.04 -0.16 0.01 -0.14 -0.03 0.00 18 1 0.18 0.04 0.12 0.03 0.17 -0.14 -0.06 0.15 -0.12 19 1 0.15 -0.06 0.04 -0.16 0.07 -0.01 -0.16 0.14 -0.06 20 1 0.00 -0.03 0.04 0.07 0.14 -0.13 0.09 0.07 -0.04 21 1 0.23 0.06 -0.04 -0.36 -0.10 0.17 0.49 0.15 0.01 22 6 -0.03 0.04 0.02 0.05 -0.07 -0.02 -0.01 -0.07 -0.04 23 1 0.06 -0.06 -0.02 -0.10 0.09 0.07 0.10 -0.20 -0.13 24 1 0.00 0.19 0.12 0.00 -0.30 -0.16 0.03 0.08 0.02 25 1 0.05 0.03 0.02 -0.08 -0.06 -0.02 0.06 -0.03 -0.03 26 1 0.23 -0.06 -0.10 -0.19 0.00 0.13 -0.19 0.08 0.08 19 20 21 A A A Frequencies -- 708.1391 773.5625 794.4499 Red. masses -- 4.7149 4.4598 3.5294 Frc consts -- 1.3930 1.5724 1.3124 IR Inten -- 6.2430 3.6164 6.9766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.18 0.08 0.08 -0.15 0.18 -0.05 -0.04 0.14 2 6 0.04 0.04 -0.08 -0.05 0.03 -0.05 0.03 0.04 -0.02 3 6 -0.03 0.01 -0.12 -0.03 0.13 -0.02 0.01 0.05 -0.09 4 6 -0.04 -0.17 0.11 -0.10 0.21 -0.09 0.02 0.13 -0.08 5 6 -0.03 -0.06 0.01 -0.13 -0.04 -0.05 0.06 0.08 0.03 6 6 0.02 0.05 0.06 0.13 -0.02 0.15 -0.11 -0.04 0.03 7 1 -0.10 -0.08 -0.23 0.13 0.15 -0.06 -0.23 -0.13 -0.33 8 1 0.33 0.05 0.07 0.36 0.12 0.15 0.30 -0.08 0.05 9 1 -0.10 -0.11 -0.12 -0.12 -0.15 -0.11 0.19 -0.15 0.07 10 1 -0.01 0.06 -0.10 0.00 0.06 -0.11 0.18 0.16 -0.01 11 6 0.01 -0.08 0.00 0.10 0.07 -0.04 -0.01 -0.13 -0.04 12 6 -0.14 -0.03 0.03 -0.03 -0.03 0.02 0.03 -0.08 0.13 13 6 0.09 -0.04 -0.15 -0.16 -0.02 0.00 0.18 0.03 -0.03 14 8 0.08 0.13 0.12 -0.04 0.05 -0.06 0.03 -0.04 0.03 15 6 0.20 0.02 -0.16 0.10 0.05 0.02 -0.17 -0.04 0.04 16 8 -0.06 -0.02 0.04 -0.01 -0.07 0.02 0.00 0.07 -0.05 17 8 0.00 0.00 0.06 0.05 -0.05 0.02 -0.04 0.09 -0.01 18 1 -0.38 -0.15 0.03 -0.23 0.12 0.01 -0.13 -0.08 0.13 19 1 -0.10 -0.03 -0.08 0.11 0.03 0.01 0.02 -0.17 0.00 20 1 -0.11 -0.11 0.25 -0.06 0.27 0.00 -0.12 0.13 0.00 21 1 0.09 0.22 -0.10 0.13 0.16 -0.03 -0.44 -0.15 -0.11 22 6 0.03 -0.06 -0.06 0.03 -0.14 -0.09 0.02 -0.08 -0.05 23 1 -0.04 0.02 0.00 0.06 -0.14 -0.01 0.02 -0.08 -0.04 24 1 0.00 -0.15 -0.10 0.02 -0.07 0.03 0.02 -0.08 -0.05 25 1 -0.03 -0.11 -0.07 0.10 -0.33 -0.12 0.05 -0.11 -0.06 26 1 -0.14 0.17 0.06 0.02 -0.22 0.07 0.06 -0.04 0.08 22 23 24 A A A Frequencies -- 810.5228 830.0524 864.6027 Red. masses -- 2.3650 1.8350 1.8625 Frc consts -- 0.9154 0.7449 0.8203 IR Inten -- 2.6038 4.4827 13.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.03 0.06 0.04 0.01 -0.05 -0.03 0.02 2 6 0.03 0.01 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 3 6 -0.02 0.01 -0.02 0.15 0.06 0.03 0.06 0.05 0.03 4 6 0.02 0.07 -0.05 0.07 -0.02 0.04 -0.04 0.00 0.00 5 6 0.03 -0.02 -0.07 -0.10 -0.10 -0.03 0.06 0.04 -0.06 6 6 0.01 -0.04 -0.07 -0.05 0.02 -0.05 0.10 -0.03 -0.01 7 1 0.11 -0.06 0.34 -0.03 0.11 -0.07 0.17 -0.16 0.39 8 1 -0.36 0.16 -0.09 -0.04 0.04 -0.06 -0.25 0.22 -0.04 9 1 0.08 0.36 0.22 -0.11 -0.16 -0.08 -0.04 0.43 0.04 10 1 -0.26 -0.31 0.15 -0.03 -0.06 -0.06 -0.16 -0.23 0.15 11 6 -0.02 0.09 0.11 0.00 0.04 0.01 -0.05 -0.09 -0.06 12 6 0.00 0.00 0.17 -0.01 0.02 0.04 -0.09 0.00 -0.06 13 6 0.08 -0.03 -0.11 0.00 -0.02 -0.03 -0.01 0.02 0.02 14 8 -0.07 -0.02 0.02 -0.03 0.00 -0.01 0.08 0.04 0.02 15 6 0.04 -0.04 -0.11 0.02 0.00 -0.01 -0.02 0.01 0.06 16 8 -0.03 0.03 0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 17 8 -0.02 0.00 0.03 0.00 -0.01 0.01 0.01 0.02 0.00 18 1 -0.12 -0.22 0.18 -0.05 -0.02 0.04 -0.18 0.11 -0.06 19 1 -0.20 0.16 -0.02 0.00 0.10 -0.06 -0.02 -0.14 -0.01 20 1 0.01 0.07 -0.05 0.19 0.03 0.07 -0.17 -0.02 0.04 21 1 0.17 0.01 -0.03 -0.81 -0.12 0.04 -0.40 -0.05 0.03 22 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 23 1 -0.03 0.04 0.03 0.10 -0.14 -0.07 0.03 -0.05 -0.01 24 1 0.00 -0.08 -0.03 0.02 0.18 0.09 0.01 0.04 0.03 25 1 -0.02 -0.05 -0.01 0.11 0.00 -0.01 0.05 -0.05 -0.02 26 1 0.08 -0.05 -0.01 0.13 0.06 0.03 -0.18 -0.06 0.03 25 26 27 A A A Frequencies -- 871.4938 898.2133 925.2160 Red. masses -- 2.6112 2.6779 3.2906 Frc consts -- 1.1685 1.2729 1.6596 IR Inten -- 3.2709 7.2854 13.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.08 0.05 0.19 0.02 -0.04 0.11 -0.02 2 6 -0.02 -0.03 0.02 -0.02 -0.01 0.08 0.00 0.00 0.02 3 6 0.12 -0.07 -0.08 0.02 -0.02 -0.08 0.03 0.01 0.03 4 6 -0.08 0.04 -0.07 -0.06 0.15 -0.05 -0.14 -0.02 0.01 5 6 0.02 0.14 0.04 0.03 -0.13 0.03 0.01 0.08 0.02 6 6 0.07 -0.07 0.09 -0.05 0.00 -0.05 0.00 -0.12 0.00 7 1 0.06 0.01 -0.04 -0.07 -0.15 0.03 0.02 -0.20 0.14 8 1 0.12 -0.27 0.11 -0.11 0.02 -0.05 -0.19 -0.21 0.00 9 1 0.04 -0.11 -0.08 0.09 -0.05 0.16 -0.04 0.03 -0.07 10 1 0.21 0.28 -0.05 0.07 -0.28 0.19 0.15 0.05 0.10 11 6 -0.12 0.07 0.10 -0.06 -0.06 0.04 0.18 -0.07 -0.03 12 6 -0.03 -0.02 0.00 0.04 -0.06 -0.06 0.13 0.14 0.09 13 6 -0.02 0.00 -0.01 -0.06 0.01 0.07 0.04 -0.08 -0.06 14 8 0.01 0.04 0.03 0.01 0.07 -0.03 -0.12 0.08 -0.09 15 6 0.08 -0.02 -0.08 0.03 -0.01 -0.01 0.02 0.02 0.01 16 8 0.00 -0.01 0.03 0.00 -0.02 0.01 -0.03 -0.03 -0.01 17 8 0.01 -0.01 0.01 0.03 0.00 -0.01 -0.01 -0.08 0.03 18 1 0.08 -0.23 0.00 0.12 -0.05 -0.06 0.21 0.30 0.09 19 1 -0.29 0.09 0.03 -0.18 -0.24 0.20 0.33 0.03 -0.09 20 1 -0.20 -0.06 -0.20 -0.03 0.25 0.11 -0.49 -0.12 0.02 21 1 -0.32 -0.38 -0.11 0.14 -0.23 -0.12 -0.20 -0.03 0.03 22 6 -0.03 0.04 0.04 0.01 -0.08 0.02 0.01 -0.03 0.01 23 1 0.05 -0.05 -0.06 0.04 -0.19 -0.23 0.00 -0.05 -0.08 24 1 0.01 0.14 0.04 0.06 -0.08 -0.18 0.02 -0.07 -0.09 25 1 0.02 0.15 0.05 -0.04 0.24 0.05 -0.03 0.10 0.02 26 1 -0.12 -0.13 -0.18 0.22 0.28 0.12 -0.18 0.09 0.00 28 29 30 A A A Frequencies -- 930.6554 973.2892 988.9811 Red. masses -- 3.1417 3.0709 3.4000 Frc consts -- 1.6032 1.7139 1.9593 IR Inten -- 21.6151 127.8103 30.2311 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.04 -0.07 0.01 -0.01 0.00 0.17 -0.16 2 6 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 3 6 -0.05 -0.02 0.02 -0.01 0.04 0.11 -0.02 0.07 0.24 4 6 -0.01 0.00 -0.02 0.09 -0.02 -0.05 -0.02 0.02 -0.15 5 6 0.03 0.01 0.11 0.02 -0.02 -0.10 -0.02 -0.03 -0.04 6 6 -0.03 0.01 -0.10 -0.02 0.02 0.10 0.06 -0.05 0.08 7 1 0.06 0.15 0.06 -0.13 -0.11 -0.19 0.01 -0.11 -0.03 8 1 -0.21 -0.18 -0.09 0.30 0.10 0.10 0.07 -0.26 0.10 9 1 0.01 -0.21 -0.06 0.14 0.14 0.15 0.05 -0.06 0.05 10 1 0.32 0.09 0.10 -0.37 -0.04 -0.19 -0.14 0.02 -0.13 11 6 -0.10 -0.01 -0.17 -0.11 -0.01 0.03 0.03 -0.03 -0.05 12 6 -0.11 -0.02 0.13 0.09 -0.02 -0.02 -0.08 -0.11 0.09 13 6 0.01 -0.04 -0.06 0.07 -0.06 0.05 -0.04 0.04 -0.03 14 8 0.02 0.17 -0.04 -0.05 0.22 -0.09 0.04 -0.09 0.05 15 6 -0.02 -0.02 0.12 -0.04 -0.11 0.02 0.01 0.04 0.00 16 8 0.05 -0.07 0.03 0.02 -0.04 0.02 -0.01 0.02 -0.01 17 8 0.02 -0.02 0.04 0.01 -0.05 0.02 0.01 0.05 -0.01 18 1 -0.31 0.06 0.12 0.34 -0.11 -0.01 -0.01 -0.35 0.09 19 1 -0.15 0.17 -0.38 -0.27 -0.06 0.03 0.14 0.11 -0.18 20 1 0.07 -0.03 -0.10 0.22 -0.08 -0.21 -0.04 -0.11 -0.38 21 1 0.18 0.02 0.02 -0.01 0.16 0.13 -0.02 0.19 0.26 22 6 0.00 0.03 0.00 -0.01 0.00 -0.02 0.01 -0.07 0.00 23 1 -0.03 0.09 0.07 0.02 0.01 0.06 0.02 -0.11 -0.11 24 1 -0.02 -0.02 0.03 -0.02 0.05 0.08 0.04 -0.06 -0.09 25 1 -0.02 -0.05 0.00 0.04 -0.14 -0.04 0.00 0.07 0.02 26 1 0.40 0.02 -0.06 -0.19 -0.03 -0.03 0.12 0.12 -0.34 31 32 33 A A A Frequencies -- 1005.4901 1049.0899 1056.3227 Red. masses -- 1.8181 2.0300 2.3545 Frc consts -- 1.0830 1.3163 1.5479 IR Inten -- 0.2413 0.6161 2.4492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.09 0.12 -0.01 0.04 0.07 0.08 -0.01 2 6 0.01 0.00 0.05 0.01 0.04 0.01 0.03 -0.02 -0.01 3 6 -0.02 -0.01 -0.04 -0.03 0.05 -0.06 -0.03 -0.06 0.02 4 6 0.08 0.07 0.05 0.04 -0.07 0.06 0.14 0.08 0.00 5 6 -0.08 -0.01 -0.01 0.00 0.09 -0.08 -0.11 0.06 -0.06 6 6 0.08 0.04 0.00 -0.07 -0.12 0.02 0.02 -0.12 0.00 7 1 0.15 0.21 0.07 -0.11 -0.19 -0.07 0.09 0.05 0.07 8 1 -0.04 0.07 -0.01 0.02 -0.19 0.03 -0.14 -0.31 0.01 9 1 -0.18 -0.03 -0.17 0.02 0.17 -0.01 -0.06 -0.09 -0.07 10 1 -0.01 0.10 -0.10 -0.19 0.07 -0.11 -0.10 0.20 -0.19 11 6 0.01 -0.03 -0.04 -0.02 0.05 0.00 -0.02 -0.14 0.07 12 6 -0.01 0.00 0.06 -0.03 0.01 -0.05 -0.06 0.09 0.02 13 6 0.03 -0.01 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 14 8 -0.01 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 15 6 -0.03 -0.01 0.03 -0.02 -0.02 0.00 0.01 0.02 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.05 0.06 -0.19 0.07 -0.05 -0.16 0.30 0.01 19 1 -0.04 -0.07 -0.01 -0.01 0.10 -0.05 -0.11 -0.39 0.31 20 1 0.25 0.22 0.23 -0.04 -0.08 0.07 0.14 0.08 0.01 21 1 -0.01 -0.08 -0.06 0.06 0.36 -0.02 0.22 -0.15 0.00 22 6 0.04 -0.05 0.08 -0.02 -0.08 0.08 -0.03 0.04 -0.05 23 1 -0.05 -0.07 -0.21 0.07 -0.30 -0.34 0.04 0.04 0.13 24 1 0.07 -0.23 -0.30 0.09 0.02 -0.21 -0.05 0.16 0.19 25 1 -0.15 0.41 0.14 -0.02 0.43 0.14 0.09 -0.22 -0.08 26 1 -0.26 -0.16 -0.27 0.25 -0.03 -0.07 -0.08 0.08 0.07 34 35 36 A A A Frequencies -- 1078.0489 1083.9144 1108.5680 Red. masses -- 2.0803 1.5655 2.9890 Frc consts -- 1.4245 1.0837 2.1642 IR Inten -- 1.5064 0.7357 136.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.08 -0.04 -0.01 -0.02 0.00 0.04 -0.04 2 6 0.01 0.01 0.01 0.14 0.02 0.00 0.00 -0.01 0.01 3 6 0.00 0.05 0.04 -0.04 -0.03 0.00 0.01 -0.04 0.02 4 6 -0.03 -0.01 -0.08 -0.02 0.02 0.02 -0.02 0.04 0.03 5 6 0.07 -0.08 0.02 0.00 -0.01 0.01 -0.04 -0.01 0.00 6 6 -0.03 0.10 0.00 0.00 0.02 0.00 0.04 -0.01 0.01 7 1 0.02 0.40 -0.17 -0.01 -0.01 0.00 0.04 -0.03 0.04 8 1 0.13 0.02 0.01 0.04 0.12 -0.01 -0.04 -0.09 0.01 9 1 0.33 -0.18 0.32 -0.05 0.04 -0.03 -0.09 0.00 -0.07 10 1 -0.06 -0.08 -0.02 0.06 -0.06 0.07 0.03 -0.01 0.02 11 6 0.01 -0.08 0.09 0.02 0.00 -0.03 0.15 0.11 0.03 12 6 -0.10 0.13 -0.02 0.00 -0.01 0.03 -0.15 -0.04 -0.06 13 6 0.04 -0.02 -0.01 0.00 0.00 -0.01 0.14 -0.01 0.16 14 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.08 -0.04 15 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.10 -0.18 -0.07 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 18 1 -0.18 0.36 -0.03 0.11 -0.09 0.03 -0.47 -0.32 -0.06 19 1 0.12 -0.16 0.20 0.01 0.07 -0.10 0.52 0.08 0.15 20 1 -0.29 -0.07 -0.04 -0.03 0.05 0.09 -0.10 0.09 0.15 21 1 0.00 0.06 0.04 0.20 -0.08 -0.02 0.07 -0.27 -0.02 22 6 -0.01 -0.03 0.03 -0.14 -0.03 -0.01 0.00 0.02 -0.02 23 1 0.03 -0.12 -0.12 0.29 -0.45 -0.16 0.00 0.06 0.08 24 1 0.04 0.03 -0.07 0.02 0.59 0.24 -0.03 0.02 0.07 25 1 0.00 0.16 0.06 0.30 0.03 -0.02 0.02 -0.13 -0.04 26 1 -0.06 -0.14 -0.15 -0.10 -0.03 -0.04 0.14 0.05 -0.10 37 38 39 A A A Frequencies -- 1117.8253 1164.7911 1189.2293 Red. masses -- 1.8534 1.3745 1.7625 Frc consts -- 1.3645 1.0987 1.4686 IR Inten -- 10.8404 2.5111 1.4018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.09 0.04 -0.01 0.01 -0.05 -0.03 -0.01 2 6 0.03 0.04 -0.01 -0.02 0.06 0.09 -0.01 0.12 0.13 3 6 -0.04 0.06 0.00 -0.02 0.05 0.00 0.00 0.05 0.01 4 6 0.05 -0.05 -0.11 0.05 -0.03 -0.02 -0.04 -0.09 -0.03 5 6 -0.06 0.02 0.10 0.00 0.01 0.00 0.04 0.02 0.04 6 6 0.06 -0.01 -0.10 0.00 -0.01 -0.04 0.01 0.03 -0.03 7 1 0.18 0.09 0.22 0.07 0.18 0.00 -0.04 -0.18 0.04 8 1 -0.25 0.05 -0.12 -0.10 -0.16 -0.03 -0.10 -0.16 -0.02 9 1 -0.05 -0.28 -0.07 0.12 -0.10 0.09 -0.12 0.08 -0.14 10 1 0.25 0.16 0.04 -0.12 0.11 -0.14 -0.14 0.17 -0.16 11 6 -0.02 -0.01 0.06 -0.02 -0.04 0.02 -0.04 0.03 0.01 12 6 0.02 -0.03 -0.04 0.00 0.04 -0.04 0.03 -0.02 0.00 13 6 0.01 0.00 0.05 -0.04 0.00 0.00 0.02 0.00 -0.01 14 8 -0.01 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 15 6 0.00 -0.04 -0.04 -0.02 -0.02 0.00 0.03 0.01 -0.02 16 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 17 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.05 -0.14 -0.03 0.21 -0.37 -0.03 -0.05 0.37 -0.02 19 1 0.12 -0.06 0.15 0.06 0.33 -0.36 0.12 -0.10 0.20 20 1 0.13 -0.19 -0.40 -0.24 0.10 0.37 0.37 0.08 0.07 21 1 -0.08 0.39 0.05 0.08 -0.21 -0.04 0.06 -0.34 -0.05 22 6 -0.02 -0.04 0.02 0.02 -0.03 -0.04 0.00 -0.06 -0.06 23 1 0.05 -0.13 -0.11 0.02 -0.02 0.02 0.06 -0.10 -0.02 24 1 0.03 0.04 -0.05 -0.01 -0.07 0.01 0.00 -0.04 0.00 25 1 0.03 0.10 0.03 0.03 -0.17 -0.06 0.09 -0.24 -0.09 26 1 -0.21 0.02 0.22 -0.24 0.01 0.20 0.31 -0.07 -0.30 40 41 42 A A A Frequencies -- 1211.2793 1238.1619 1251.0991 Red. masses -- 1.3072 1.4375 7.7260 Frc consts -- 1.1300 1.2984 7.1251 IR Inten -- 2.7769 20.4376 203.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.01 -0.04 0.06 0.04 0.03 0.02 0.00 2 6 -0.04 0.06 0.05 0.01 0.03 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.01 4 6 0.07 -0.01 0.02 -0.02 -0.01 0.07 0.03 0.00 0.01 5 6 -0.05 0.02 0.00 0.01 -0.01 -0.03 0.01 0.00 -0.02 6 6 -0.04 -0.03 0.01 0.01 -0.02 -0.03 0.00 -0.02 -0.02 7 1 -0.06 -0.06 -0.03 0.14 0.39 -0.01 0.08 0.24 -0.01 8 1 0.14 0.48 -0.03 -0.12 -0.15 -0.03 -0.04 -0.06 -0.02 9 1 -0.08 -0.01 -0.07 0.28 -0.16 0.26 0.16 -0.07 0.14 10 1 0.33 -0.18 0.31 -0.15 0.03 -0.11 -0.06 0.01 -0.05 11 6 -0.02 -0.02 0.02 0.05 0.06 -0.04 -0.17 0.02 -0.11 12 6 0.00 0.02 -0.02 0.09 -0.05 0.00 -0.10 -0.15 -0.03 13 6 0.00 0.00 0.01 -0.04 0.01 0.02 0.37 0.00 0.25 14 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.24 -0.11 -0.13 15 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.29 0.32 0.09 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.09 0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.05 -0.05 18 1 0.00 -0.02 -0.02 -0.42 -0.01 -0.01 -0.02 -0.09 -0.02 19 1 0.02 0.06 -0.06 -0.39 -0.12 0.05 0.05 0.04 -0.08 20 1 -0.14 -0.19 -0.20 -0.14 -0.14 -0.10 -0.29 0.00 0.19 21 1 0.08 -0.13 -0.02 -0.02 -0.03 -0.01 0.03 -0.03 0.00 22 6 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 24 1 -0.01 -0.07 -0.01 -0.01 0.01 0.01 0.00 0.02 0.01 25 1 0.00 -0.13 -0.05 0.03 -0.07 -0.03 -0.01 0.00 0.00 26 1 -0.14 -0.23 -0.49 -0.16 -0.13 -0.31 -0.37 -0.01 0.13 43 44 45 A A A Frequencies -- 1267.5405 1277.2182 1292.3022 Red. masses -- 1.2284 1.5054 1.4041 Frc consts -- 1.1628 1.4469 1.3816 IR Inten -- 0.2019 3.0365 1.0584 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.01 -0.02 0.01 0.09 0.02 0.00 2 6 -0.01 0.02 0.03 -0.02 0.04 0.07 -0.01 -0.02 -0.03 3 6 0.00 0.01 -0.02 0.00 0.00 -0.04 0.01 0.00 0.02 4 6 -0.05 -0.02 0.01 0.01 -0.02 0.04 -0.09 -0.02 -0.02 5 6 0.05 0.01 -0.04 -0.02 0.00 0.00 0.03 0.02 0.06 6 6 -0.06 0.01 0.03 0.02 -0.01 -0.01 -0.03 -0.03 -0.04 7 1 0.02 0.38 -0.13 0.04 -0.02 0.06 -0.08 -0.27 0.05 8 1 -0.01 -0.37 0.06 -0.01 0.04 -0.01 0.07 0.43 -0.08 9 1 -0.15 0.27 -0.16 0.09 -0.12 0.09 0.09 -0.11 0.07 10 1 0.14 -0.23 0.23 -0.04 0.03 -0.04 -0.23 0.26 -0.25 11 6 0.01 0.00 -0.04 0.07 0.07 -0.07 0.04 -0.01 -0.03 12 6 -0.02 0.02 0.03 -0.13 0.01 0.01 -0.02 0.06 0.02 13 6 -0.01 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.06 -0.23 0.04 0.68 -0.11 0.03 -0.08 -0.35 0.03 19 1 0.11 -0.16 0.16 -0.27 -0.34 0.29 -0.09 -0.18 0.12 20 1 0.37 0.00 -0.16 -0.22 -0.17 -0.13 0.35 0.16 0.10 21 1 -0.01 0.03 -0.02 -0.02 0.10 -0.03 0.01 -0.03 0.01 22 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 23 1 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.01 24 1 0.00 -0.02 0.00 -0.01 -0.04 0.01 0.00 0.01 0.00 25 1 0.00 -0.05 -0.02 0.02 -0.09 -0.03 -0.02 0.03 0.01 26 1 -0.36 -0.04 0.11 0.20 0.05 0.06 -0.32 -0.12 -0.10 46 47 48 A A A Frequencies -- 1293.8587 1322.4248 1333.6745 Red. masses -- 1.4750 1.3600 1.6086 Frc consts -- 1.4548 1.4013 1.6858 IR Inten -- 6.4942 0.8697 5.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.03 0.00 0.01 0.01 -0.05 -0.03 -0.01 2 6 0.00 -0.03 -0.02 0.02 -0.06 0.11 0.01 0.00 0.00 3 6 0.01 -0.02 0.00 0.02 -0.07 -0.04 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 -0.01 0.01 -0.06 0.05 0.01 0.02 5 6 0.00 0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 -0.05 -0.02 0.01 0.04 0.00 0.00 0.00 0.01 7 1 0.08 0.20 0.03 -0.05 -0.14 0.00 0.01 0.02 -0.01 8 1 0.01 0.15 -0.03 -0.06 -0.17 0.01 0.01 0.04 0.01 9 1 0.25 -0.11 0.24 0.04 -0.02 0.04 -0.01 0.02 -0.01 10 1 -0.04 0.06 -0.05 0.10 -0.05 0.08 -0.03 0.01 -0.04 11 6 -0.09 0.04 -0.03 -0.01 -0.02 0.01 -0.12 0.01 -0.09 12 6 -0.02 -0.10 0.03 0.00 0.03 -0.01 0.08 0.11 0.03 13 6 -0.03 0.00 -0.05 0.01 0.00 0.01 -0.04 0.01 0.00 14 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.01 -0.05 -0.04 0.01 0.01 0.00 0.03 0.02 -0.02 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.31 0.35 0.03 0.00 -0.07 -0.01 -0.20 -0.55 0.05 19 1 0.64 0.06 0.13 -0.02 0.02 -0.03 0.45 -0.27 0.35 20 1 0.07 0.09 0.12 0.04 0.23 0.33 -0.30 -0.07 0.04 21 1 -0.02 0.06 0.01 -0.19 0.70 0.09 0.00 -0.01 0.00 22 6 0.00 0.01 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.02 0.05 0.02 0.11 0.00 0.00 0.01 24 1 -0.01 0.01 0.02 -0.05 0.00 0.12 0.00 0.01 -0.01 25 1 -0.01 0.01 0.00 0.02 -0.11 -0.05 0.01 0.01 0.00 26 1 -0.20 -0.07 -0.11 0.05 -0.14 -0.34 0.30 0.04 -0.04 49 50 51 A A A Frequencies -- 1355.5575 1370.5814 1394.7086 Red. masses -- 1.4269 1.4518 1.6502 Frc consts -- 1.5448 1.6068 1.8913 IR Inten -- 0.5216 1.5903 2.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 0.08 0.00 -0.02 0.02 -0.01 -0.01 2 6 -0.01 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 0.07 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.04 -0.08 4 6 -0.02 -0.01 0.06 0.07 0.00 -0.04 -0.02 0.12 0.12 5 6 -0.09 0.04 -0.07 0.02 -0.05 0.05 0.05 -0.07 0.03 6 6 0.05 0.10 0.00 -0.01 0.08 -0.01 0.00 0.02 -0.02 7 1 -0.13 -0.53 0.04 -0.15 -0.35 -0.03 -0.04 -0.11 -0.01 8 1 -0.09 -0.26 0.03 -0.07 -0.18 0.00 -0.05 -0.04 -0.02 9 1 0.36 -0.27 0.37 -0.24 0.08 -0.23 -0.10 0.09 -0.07 10 1 0.19 -0.13 0.17 -0.09 0.04 -0.08 -0.33 0.18 -0.32 11 6 -0.01 -0.01 -0.02 -0.02 0.08 -0.03 -0.02 -0.06 0.02 12 6 0.01 0.01 0.02 0.02 -0.07 0.04 -0.01 0.01 -0.01 13 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.05 0.01 -0.11 0.20 0.04 0.01 -0.01 -0.01 19 1 0.11 0.00 -0.01 -0.03 -0.14 0.20 0.26 0.21 -0.21 20 1 0.20 -0.06 -0.14 -0.47 -0.07 0.12 0.02 -0.25 -0.59 21 1 0.04 -0.14 -0.04 0.00 0.03 0.01 -0.05 0.20 -0.05 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 23 1 0.00 -0.02 -0.03 0.00 0.00 0.01 0.08 -0.06 0.00 24 1 0.01 -0.02 -0.03 0.00 0.00 0.02 -0.04 -0.08 0.01 25 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.13 -0.03 26 1 -0.16 -0.01 0.14 -0.52 -0.10 0.08 -0.06 -0.04 -0.02 52 53 54 A A A Frequencies -- 1405.6818 1443.1927 1507.0772 Red. masses -- 1.7936 1.2789 1.0453 Frc consts -- 2.0881 1.5694 1.3988 IR Inten -- 0.8506 1.9159 8.3712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.18 0.00 0.00 0.01 0.01 0.00 0.00 2 6 0.01 -0.02 -0.14 0.01 -0.02 -0.03 -0.02 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.11 0.06 0.00 0.01 -0.01 -0.01 0.00 -0.04 8 1 -0.15 -0.46 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 -0.06 0.04 -0.06 0.00 0.00 0.00 0.00 0.03 0.02 10 1 -0.07 0.00 -0.05 0.03 -0.01 0.02 0.02 0.02 -0.01 11 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.35 -0.16 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 19 1 0.03 0.03 -0.04 -0.02 -0.02 0.02 0.00 0.00 0.00 20 1 -0.04 -0.01 -0.03 -0.01 0.04 0.07 0.00 0.00 0.00 21 1 0.06 -0.24 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 22 6 0.00 0.00 0.03 -0.03 0.13 0.07 -0.05 -0.01 0.01 23 1 -0.09 0.06 -0.05 0.32 -0.36 -0.35 -0.03 0.13 0.43 24 1 0.06 0.09 -0.06 -0.12 -0.46 -0.33 0.10 -0.03 -0.52 25 1 -0.03 0.10 0.04 0.12 -0.51 -0.02 0.70 0.11 0.00 26 1 0.06 -0.30 -0.55 0.00 0.00 -0.01 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 1517.8863 1519.0257 1537.9018 Red. masses -- 1.0677 1.0722 1.0931 Frc consts -- 1.4494 1.4577 1.5232 IR Inten -- 6.4886 1.3731 2.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 2 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 3 6 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 6 6 0.02 -0.01 0.02 0.03 -0.01 0.03 -0.05 0.01 -0.04 7 1 -0.07 0.00 -0.31 -0.08 0.00 -0.37 0.10 -0.01 0.48 8 1 -0.30 0.10 -0.01 -0.37 0.10 -0.01 0.48 -0.14 0.01 9 1 0.00 0.30 0.20 0.00 0.27 0.18 0.00 0.41 0.27 10 1 0.27 0.21 -0.15 0.26 0.18 -0.13 0.37 0.27 -0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 20 1 0.00 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.01 0.00 21 1 -0.01 0.05 0.02 0.02 -0.07 -0.01 0.00 0.00 0.00 22 6 0.01 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 0.00 23 1 -0.33 0.18 -0.33 0.31 -0.18 0.27 0.04 -0.02 0.03 24 1 0.18 0.33 -0.19 -0.18 -0.30 0.24 -0.02 -0.04 0.02 25 1 -0.03 -0.31 -0.01 -0.05 0.30 0.02 0.00 0.03 0.00 26 1 -0.01 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.00 0.00 58 59 60 A A A Frequencies -- 1722.1094 1868.4156 1937.9428 Red. masses -- 6.3156 13.1040 12.9142 Frc consts -- 11.0354 26.9525 28.5760 IR Inten -- 2.9503 488.0346 125.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 2 6 -0.12 0.47 -0.17 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.11 -0.42 0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.03 0.01 0.01 0.00 0.01 0.02 0.00 8 1 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.02 10 1 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 -0.01 0.01 0.03 -0.02 0.03 -0.04 0.01 -0.03 12 6 -0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.04 -0.01 13 6 0.00 0.00 0.00 0.13 0.60 -0.06 0.08 0.55 -0.08 14 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.34 0.29 -0.31 0.36 -0.38 0.34 16 8 0.00 0.00 0.00 0.21 -0.23 0.20 -0.21 0.24 -0.21 17 8 0.00 0.00 0.00 -0.05 -0.40 0.06 -0.04 -0.34 0.05 18 1 0.03 0.00 0.00 0.02 0.05 0.00 0.04 0.05 -0.02 19 1 0.03 0.01 -0.01 -0.04 0.02 -0.03 0.07 -0.03 0.02 20 1 -0.04 0.16 0.19 -0.03 0.00 -0.01 0.04 -0.01 0.00 21 1 -0.08 0.30 0.31 -0.01 0.01 0.00 0.00 -0.01 0.00 22 6 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.15 -0.17 0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.02 24 1 -0.05 -0.22 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 25 1 -0.05 0.21 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 26 1 -0.02 0.08 0.31 0.02 0.02 0.00 0.03 0.02 -0.01 61 62 63 A A A Frequencies -- 3032.7749 3049.4534 3062.4620 Red. masses -- 1.0382 1.0652 1.0642 Frc consts -- 5.6264 5.8362 5.8805 IR Inten -- 23.1283 23.1081 49.5927 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 -0.01 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 0.01 0.05 0.02 -0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.01 -0.04 7 1 0.00 0.00 0.00 0.26 -0.08 -0.08 0.33 -0.10 -0.10 8 1 0.00 0.00 0.01 -0.03 0.05 0.62 -0.03 0.05 0.62 9 1 0.00 0.00 0.00 -0.22 -0.08 0.17 0.23 0.09 -0.18 10 1 0.00 0.00 0.00 0.13 -0.45 -0.46 -0.12 0.42 0.42 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 19 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.04 20 1 0.00 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.05 0.03 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.38 0.40 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.00 24 1 -0.65 0.22 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 -0.06 0.40 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.02 0.01 -0.01 0.04 -0.02 -0.02 0.08 -0.04 64 65 66 A A A Frequencies -- 3071.2305 3082.5996 3083.7278 Red. masses -- 1.0850 1.0994 1.0848 Frc consts -- 6.0298 6.1553 6.0777 IR Inten -- 6.0012 13.6886 13.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.04 0.02 -0.03 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 11 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.05 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.81 0.00 0.00 0.01 -0.01 0.01 0.57 19 1 0.09 -0.41 -0.39 0.00 0.00 0.00 -0.13 0.58 0.54 20 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.03 -0.08 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.09 0.03 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.47 -0.54 0.19 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.59 0.22 -0.17 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.02 -0.10 0.00 0.00 0.00 26 1 -0.01 0.07 -0.03 0.00 0.00 0.00 -0.02 0.11 -0.05 67 68 69 A A A Frequencies -- 3094.3390 3105.9723 3113.3123 Red. masses -- 1.1012 1.0871 1.1000 Frc consts -- 6.2122 6.1787 6.2819 IR Inten -- 0.9329 23.3047 41.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.07 0.03 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 -0.01 0.00 -0.01 0.03 -0.02 5 6 0.04 0.00 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.05 6 6 -0.05 0.02 0.04 0.01 0.00 0.01 -0.04 0.01 0.03 7 1 0.63 -0.19 -0.17 -0.06 0.02 0.02 0.48 -0.15 -0.13 8 1 0.00 -0.02 -0.33 0.00 -0.01 -0.08 0.01 -0.02 -0.29 9 1 -0.45 -0.19 0.33 0.08 0.03 -0.06 0.45 0.19 -0.33 10 1 -0.04 0.16 0.15 0.01 -0.05 -0.05 0.06 -0.24 -0.23 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 0.01 0.00 -0.13 0.00 0.00 -0.03 19 1 0.00 0.01 0.01 0.01 -0.03 -0.03 0.02 -0.05 -0.05 20 1 -0.01 0.05 -0.02 -0.02 0.08 -0.04 0.10 -0.36 0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 26 1 -0.02 0.08 -0.04 -0.21 0.86 -0.39 0.01 -0.04 0.02 70 71 72 A A A Frequencies -- 3116.2066 3125.7783 3194.5037 Red. masses -- 1.0894 1.1008 1.0930 Frc consts -- 6.2331 6.3369 6.5714 IR Inten -- 20.4642 19.1735 12.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.09 4 6 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.11 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.02 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.21 0.76 -0.41 0.00 0.01 0.00 0.02 -0.06 0.03 21 1 0.00 -0.01 0.07 0.00 0.00 -0.01 0.04 -0.15 0.98 22 6 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.22 -0.23 0.07 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.22 -0.07 0.04 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.03 -0.12 0.90 0.00 0.00 0.02 26 1 0.02 -0.10 0.04 0.01 -0.05 0.02 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 192.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1851.389806 2359.077520 2998.679284 X 0.999874 -0.015414 -0.003846 Y 0.015634 0.997710 0.065802 Z 0.002823 -0.065854 0.997825 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04678 0.03672 0.02888 Rotational constants (GHZ): 0.97480 0.76502 0.60185 Zero-point vibrational energy 562450.3 (Joules/Mol) 134.42884 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.83 147.65 209.06 252.37 287.89 (Kelvin) 298.58 332.65 434.07 470.48 556.96 619.82 661.69 733.45 811.52 867.26 898.35 906.89 949.51 1018.85 1112.98 1143.03 1166.16 1194.26 1243.97 1253.88 1292.33 1331.18 1339.00 1400.34 1422.92 1446.67 1509.40 1519.81 1551.07 1559.51 1594.98 1608.30 1675.87 1711.03 1742.76 1781.44 1800.05 1823.71 1837.63 1859.33 1861.57 1902.67 1918.86 1950.34 1971.96 2006.67 2022.46 2076.43 2168.35 2183.90 2185.54 2212.69 2477.73 2688.23 2788.26 4363.48 4387.48 4406.19 4418.81 4435.17 4436.79 4452.06 4468.80 4479.36 4483.52 4497.29 4596.17 Zero-point correction= 0.214226 (Hartree/Particle) Thermal correction to Energy= 0.225315 Thermal correction to Enthalpy= 0.226259 Thermal correction to Gibbs Free Energy= 0.177297 Sum of electronic and zero-point Energies= -651.865649 Sum of electronic and thermal Energies= -651.854560 Sum of electronic and thermal Enthalpies= -651.853616 Sum of electronic and thermal Free Energies= -651.902578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.387 44.532 103.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.664 Rotational 0.889 2.981 30.950 Vibrational 139.610 38.570 30.435 Vibration 1 0.596 1.977 4.739 Vibration 2 0.605 1.947 3.404 Vibration 3 0.617 1.908 2.733 Vibration 4 0.627 1.873 2.377 Vibration 5 0.638 1.840 2.132 Vibration 6 0.641 1.829 2.065 Vibration 7 0.653 1.793 1.870 Vibration 8 0.694 1.670 1.408 Vibration 9 0.711 1.622 1.275 Vibration 10 0.756 1.498 1.011 Vibration 11 0.792 1.403 0.856 Vibration 12 0.818 1.339 0.766 Vibration 13 0.865 1.228 0.634 Vibration 14 0.920 1.109 0.516 Vibration 15 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.281214D-81 -81.550963 -187.778031 Total V=0 0.968153D+17 16.985944 39.111582 Vib (Bot) 0.207459D-95 -95.683068 -220.318406 Vib (Bot) 1 0.397394D+01 0.599221 1.379758 Vib (Bot) 2 0.199885D+01 0.300781 0.692574 Vib (Bot) 3 0.139736D+01 0.145308 0.334583 Vib (Bot) 4 0.114687D+01 0.059513 0.137034 Vib (Bot) 5 0.996457D+00 -0.001541 -0.003549 Vib (Bot) 6 0.958026D+00 -0.018623 -0.042881 Vib (Bot) 7 0.851435D+00 -0.069848 -0.160832 Vib (Bot) 8 0.629769D+00 -0.200819 -0.462402 Vib (Bot) 9 0.572439D+00 -0.242271 -0.557849 Vib (Bot) 10 0.464739D+00 -0.332791 -0.766279 Vib (Bot) 11 0.404206D+00 -0.393397 -0.905830 Vib (Bot) 12 0.369873D+00 -0.431948 -0.994596 Vib (Bot) 13 0.319597D+00 -0.495397 -1.140693 Vib (Bot) 14 0.274469D+00 -0.561506 -1.292916 Vib (Bot) 15 0.247014D+00 -0.607278 -1.398310 Vib (V=0) 0.714231D+03 2.853839 6.571207 Vib (V=0) 1 0.450527D+01 0.653721 1.505248 Vib (V=0) 2 0.256044D+01 0.408315 0.940180 Vib (V=0) 3 0.198412D+01 0.297568 0.685175 Vib (V=0) 4 0.175112D+01 0.243316 0.560256 Vib (V=0) 5 0.161487D+01 0.208137 0.479252 Vib (V=0) 6 0.158065D+01 0.198837 0.457839 Vib (V=0) 7 0.148739D+01 0.172425 0.397024 Vib (V=0) 8 0.130412D+01 0.115318 0.265528 Vib (V=0) 9 0.126006D+01 0.100390 0.231157 Vib (V=0) 10 0.118263D+01 0.072849 0.167740 Vib (V=0) 11 0.114295D+01 0.058027 0.133611 Vib (V=0) 12 0.112194D+01 0.049969 0.115057 Vib (V=0) 13 0.109342D+01 0.038785 0.089307 Vib (V=0) 14 0.107038D+01 0.029538 0.068014 Vib (V=0) 15 0.105769D+01 0.024358 0.056085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104634D+09 8.019674 18.465981 Rotational 0.129548D+07 6.112431 14.074394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029419 -0.000017906 0.000016078 2 6 -0.000038126 -0.000002571 0.000011299 3 6 0.000020092 0.000020036 -0.000006407 4 6 0.000000213 -0.000012430 0.000058738 5 6 0.000072106 -0.000019220 -0.000004271 6 6 -0.000022376 -0.000032687 -0.000046574 7 1 0.000012003 0.000027883 0.000006703 8 1 0.000001888 0.000011299 0.000015619 9 1 0.000001076 0.000035230 0.000004106 10 1 0.000000379 0.000016322 0.000017016 11 6 0.000028617 -0.000045727 -0.000024685 12 6 0.000006884 -0.000029870 -0.000044153 13 6 -0.000063123 0.000081261 -0.000007948 14 8 -0.000014921 -0.000086752 -0.000028868 15 6 0.000067891 0.000076549 0.000037921 16 8 -0.000038689 0.000002685 -0.000000263 17 8 0.000015165 -0.000015835 0.000009058 18 1 -0.000010835 -0.000005570 0.000012503 19 1 -0.000007837 0.000010368 0.000013939 20 1 0.000006032 0.000014090 -0.000001870 21 1 0.000003800 0.000000126 -0.000007614 22 6 0.000000079 -0.000007307 0.000012605 23 1 -0.000008150 -0.000018426 -0.000008594 24 1 -0.000007785 0.000008478 -0.000007346 25 1 0.000000770 -0.000006141 -0.000018163 26 1 0.000004266 -0.000003885 -0.000008832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086752 RMS 0.000028175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067251 RMS 0.000012734 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. ITU= 0 Eigenvalues --- 0.00196 0.00268 0.00382 0.00627 0.00971 Eigenvalues --- 0.01307 0.01689 0.01974 0.02075 0.02480 Eigenvalues --- 0.02899 0.03395 0.03585 0.04037 0.04071 Eigenvalues --- 0.04219 0.04330 0.04344 0.04535 0.04710 Eigenvalues --- 0.04825 0.04973 0.05332 0.05886 0.06045 Eigenvalues --- 0.06714 0.06869 0.07745 0.07956 0.08018 Eigenvalues --- 0.08577 0.09635 0.09847 0.10885 0.11390 Eigenvalues --- 0.12682 0.12912 0.14714 0.14959 0.16749 Eigenvalues --- 0.17390 0.17961 0.19763 0.20048 0.21573 Eigenvalues --- 0.22152 0.23019 0.23662 0.23886 0.24567 Eigenvalues --- 0.24726 0.25315 0.29582 0.30278 0.30604 Eigenvalues --- 0.31773 0.33010 0.33076 0.33322 0.33469 Eigenvalues --- 0.33516 0.33777 0.33878 0.33998 0.34167 Eigenvalues --- 0.34270 0.34464 0.34776 0.36039 0.52362 Eigenvalues --- 0.93102 0.94585 Angle between quadratic step and forces= 68.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024569 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87361 0.00001 0.00000 -0.00001 -0.00001 2.87360 R2 2.93569 0.00000 0.00000 0.00005 0.00005 2.93574 R3 2.94282 0.00000 0.00000 0.00007 0.00007 2.94288 R4 2.06673 0.00000 0.00000 0.00000 0.00000 2.06674 R5 2.53649 0.00004 0.00000 0.00005 0.00005 2.53654 R6 2.83511 0.00000 0.00000 -0.00001 -0.00001 2.83510 R7 2.85921 0.00000 0.00000 -0.00005 -0.00005 2.85916 R8 2.05429 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R9 2.93695 -0.00001 0.00000 0.00002 0.00002 2.93696 R10 2.94768 0.00000 0.00000 0.00004 0.00004 2.94772 R11 2.06514 0.00000 0.00000 0.00001 0.00001 2.06514 R12 2.94053 0.00005 0.00000 0.00020 0.00020 2.94073 R13 2.06783 -0.00003 0.00000 -0.00008 -0.00008 2.06775 R14 2.07307 -0.00001 0.00000 -0.00005 -0.00005 2.07302 R15 2.06853 -0.00003 0.00000 -0.00008 -0.00008 2.06845 R16 2.07289 -0.00001 0.00000 -0.00005 -0.00005 2.07283 R17 2.90883 0.00005 0.00000 0.00016 0.00016 2.90899 R18 2.87204 0.00004 0.00000 0.00017 0.00017 2.87221 R19 2.07075 -0.00001 0.00000 -0.00005 -0.00005 2.07070 R20 2.87501 0.00003 0.00000 0.00017 0.00017 2.87518 R21 2.07140 -0.00001 0.00000 -0.00005 -0.00005 2.07135 R22 2.62356 -0.00003 0.00000 -0.00014 -0.00014 2.62342 R23 2.26501 -0.00003 0.00000 -0.00003 -0.00003 2.26498 R24 2.63068 -0.00001 0.00000 -0.00003 -0.00003 2.63065 R25 2.26264 -0.00003 0.00000 -0.00004 -0.00004 2.26259 R26 2.07498 -0.00001 0.00000 -0.00001 -0.00001 2.07497 R27 2.07628 -0.00001 0.00000 -0.00002 -0.00002 2.07626 R28 2.06865 -0.00001 0.00000 -0.00005 -0.00005 2.06860 A1 1.89525 0.00001 0.00000 0.00008 0.00008 1.89534 A2 1.88819 0.00000 0.00000 0.00005 0.00005 1.88824 A3 1.95700 0.00000 0.00000 0.00007 0.00007 1.95707 A4 1.86505 -0.00002 0.00000 -0.00014 -0.00014 1.86491 A5 1.94344 0.00000 0.00000 -0.00002 -0.00002 1.94342 A6 1.91182 0.00000 0.00000 -0.00005 -0.00005 1.91177 A7 1.97334 -0.00001 0.00000 -0.00006 -0.00006 1.97328 A8 2.10360 0.00000 0.00000 0.00002 0.00002 2.10362 A9 2.20620 0.00001 0.00000 0.00004 0.00004 2.20625 A10 2.01369 0.00001 0.00000 0.00011 0.00011 2.01380 A11 2.15405 0.00000 0.00000 0.00002 0.00002 2.15407 A12 2.11544 -0.00002 0.00000 -0.00013 -0.00013 2.11531 A13 1.88904 0.00001 0.00000 0.00011 0.00011 1.88915 A14 1.89230 0.00000 0.00000 0.00005 0.00005 1.89234 A15 1.96324 0.00000 0.00000 0.00008 0.00008 1.96332 A16 1.85659 -0.00002 0.00000 -0.00019 -0.00019 1.85640 A17 1.94530 0.00000 0.00000 0.00001 0.00001 1.94531 A18 1.91357 0.00000 0.00000 -0.00008 -0.00008 1.91349 A19 1.90607 0.00000 0.00000 -0.00003 -0.00003 1.90603 A20 1.90226 -0.00001 0.00000 -0.00008 -0.00008 1.90217 A21 1.91592 -0.00001 0.00000 -0.00007 -0.00007 1.91585 A22 1.93495 0.00000 0.00000 -0.00002 -0.00002 1.93493 A23 1.93699 0.00001 0.00000 0.00006 0.00006 1.93704 A24 1.86713 0.00001 0.00000 0.00015 0.00015 1.86728 A25 1.91155 0.00000 0.00000 0.00001 0.00001 1.91157 A26 1.90330 -0.00001 0.00000 -0.00011 -0.00011 1.90319 A27 1.91093 -0.00001 0.00000 -0.00011 -0.00011 1.91082 A28 1.93544 0.00000 0.00000 -0.00001 -0.00001 1.93543 A29 1.93718 0.00001 0.00000 0.00006 0.00006 1.93725 A30 1.86464 0.00001 0.00000 0.00015 0.00015 1.86479 A31 1.90861 0.00000 0.00000 -0.00002 -0.00002 1.90860 A32 1.96187 0.00000 0.00000 -0.00010 -0.00010 1.96178 A33 1.91041 0.00000 0.00000 0.00004 0.00004 1.91045 A34 1.82363 0.00000 0.00000 0.00001 0.00001 1.82364 A35 1.97437 0.00000 0.00000 0.00005 0.00005 1.97442 A36 1.88464 0.00000 0.00000 0.00001 0.00001 1.88465 A37 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A38 1.95491 -0.00001 0.00000 -0.00007 -0.00007 1.95484 A39 1.91254 0.00000 0.00000 -0.00007 -0.00007 1.91247 A40 1.82096 0.00000 0.00000 0.00000 0.00000 1.82096 A41 1.97025 0.00001 0.00000 0.00011 0.00011 1.97036 A42 1.88614 0.00000 0.00000 0.00004 0.00004 1.88618 A43 1.91847 -0.00003 0.00000 -0.00011 -0.00011 1.91837 A44 2.24366 0.00002 0.00000 0.00007 0.00007 2.24373 A45 2.12099 0.00001 0.00000 0.00004 0.00004 2.12103 A46 1.94395 0.00007 0.00000 0.00026 0.00026 1.94422 A47 1.91655 -0.00004 0.00000 -0.00015 -0.00015 1.91641 A48 2.24744 0.00003 0.00000 0.00015 0.00015 2.24759 A49 2.11918 0.00001 0.00000 0.00000 0.00000 2.11917 A50 1.93458 0.00000 0.00000 -0.00001 -0.00001 1.93457 A51 1.94044 0.00001 0.00000 0.00008 0.00008 1.94051 A52 1.94626 -0.00001 0.00000 -0.00003 -0.00003 1.94623 A53 1.86156 -0.00002 0.00000 -0.00017 -0.00017 1.86139 A54 1.89043 0.00001 0.00000 0.00005 0.00005 1.89048 A55 1.88755 0.00000 0.00000 0.00007 0.00007 1.88762 D1 1.01369 -0.00001 0.00000 -0.00003 -0.00003 1.01366 D2 -2.13663 -0.00001 0.00000 -0.00016 -0.00016 -2.13679 D3 -1.00445 0.00001 0.00000 0.00007 0.00007 -1.00438 D4 2.12841 0.00001 0.00000 -0.00006 -0.00006 2.12835 D5 -3.11463 0.00000 0.00000 0.00005 0.00005 -3.11457 D6 0.01824 0.00000 0.00000 -0.00008 -0.00008 0.01816 D7 -0.96162 0.00001 0.00000 0.00002 0.00002 -0.96159 D8 1.15925 0.00000 0.00000 -0.00005 -0.00005 1.15919 D9 -3.08946 0.00000 0.00000 0.00001 0.00001 -3.08945 D10 1.07146 0.00001 0.00000 0.00005 0.00005 1.07151 D11 -3.09086 0.00000 0.00000 -0.00002 -0.00002 -3.09089 D12 -1.05638 0.00000 0.00000 0.00004 0.00004 -1.05635 D13 -3.12460 0.00000 0.00000 -0.00011 -0.00011 -3.12471 D14 -1.00373 0.00000 0.00000 -0.00019 -0.00019 -1.00392 D15 1.03074 -0.00001 0.00000 -0.00013 -0.00013 1.03062 D16 0.98292 0.00000 0.00000 0.00004 0.00004 0.98296 D17 -1.03267 0.00000 0.00000 0.00009 0.00009 -1.03258 D18 -3.12571 0.00000 0.00000 0.00013 0.00013 -3.12558 D19 -1.05484 -0.00001 0.00000 -0.00001 -0.00001 -1.05485 D20 -3.07043 0.00000 0.00000 0.00004 0.00004 -3.07039 D21 1.11972 0.00000 0.00000 0.00008 0.00008 1.11980 D22 3.12094 0.00000 0.00000 0.00013 0.00013 3.12106 D23 1.10534 0.00000 0.00000 0.00018 0.00018 1.10552 D24 -0.98769 0.00001 0.00000 0.00021 0.00021 -0.98748 D25 -0.00670 0.00000 0.00000 -0.00006 -0.00006 -0.00676 D26 3.13951 0.00000 0.00000 0.00008 0.00008 3.13960 D27 -3.13895 0.00000 0.00000 0.00008 0.00008 -3.13888 D28 0.00726 0.00000 0.00000 0.00022 0.00022 0.00748 D29 -1.03777 0.00000 0.00000 -0.00076 -0.00076 -1.03852 D30 1.02969 -0.00001 0.00000 -0.00092 -0.00092 1.02877 D31 3.13774 0.00000 0.00000 -0.00080 -0.00080 3.13694 D32 2.09385 0.00000 0.00000 -0.00091 -0.00091 2.09294 D33 -2.12188 -0.00001 0.00000 -0.00107 -0.00107 -2.12295 D34 -0.01383 0.00000 0.00000 -0.00095 -0.00095 -0.01478 D35 -1.00353 0.00001 0.00000 0.00012 0.00012 -1.00341 D36 1.00355 0.00000 0.00000 -0.00002 -0.00002 1.00353 D37 3.12267 0.00000 0.00000 -0.00003 -0.00003 3.12264 D38 2.13355 0.00001 0.00000 -0.00002 -0.00002 2.13353 D39 -2.14255 -0.00001 0.00000 -0.00016 -0.00016 -2.14271 D40 -0.02344 0.00000 0.00000 -0.00017 -0.00017 -0.02361 D41 0.95396 -0.00001 0.00000 -0.00015 -0.00015 0.95380 D42 -1.16227 -0.00001 0.00000 -0.00006 -0.00006 -1.16233 D43 3.08122 -0.00001 0.00000 -0.00015 -0.00015 3.08107 D44 -1.07641 -0.00001 0.00000 -0.00016 -0.00016 -1.07658 D45 3.09055 0.00000 0.00000 -0.00007 -0.00007 3.09048 D46 1.05086 0.00000 0.00000 -0.00016 -0.00016 1.05070 D47 3.12172 0.00000 0.00000 0.00004 0.00004 3.12175 D48 1.00549 0.00001 0.00000 0.00013 0.00013 1.00562 D49 -1.03420 0.00001 0.00000 0.00004 0.00004 -1.03416 D50 -0.92909 0.00001 0.00000 0.00016 0.00016 -0.92893 D51 1.08801 0.00001 0.00000 0.00010 0.00010 1.08810 D52 -3.10099 0.00000 0.00000 0.00008 0.00008 -3.10091 D53 1.09909 0.00001 0.00000 0.00021 0.00021 1.09930 D54 3.11618 0.00001 0.00000 0.00015 0.00015 3.11634 D55 -1.07281 0.00000 0.00000 0.00013 0.00013 -1.07267 D56 -3.07848 0.00000 0.00000 0.00008 0.00008 -3.07841 D57 -1.06139 0.00000 0.00000 0.00002 0.00002 -1.06137 D58 1.03280 0.00000 0.00000 0.00000 0.00000 1.03280 D59 -0.00479 0.00000 0.00000 0.00004 0.00004 -0.00475 D60 -2.10618 0.00001 0.00000 0.00018 0.00018 -2.10600 D61 2.10723 0.00000 0.00000 -0.00005 -0.00005 2.10719 D62 2.09145 -0.00001 0.00000 -0.00010 -0.00010 2.09135 D63 -0.00994 0.00000 0.00000 0.00004 0.00004 -0.00990 D64 -2.07971 -0.00001 0.00000 -0.00019 -0.00019 -2.07989 D65 -2.11929 0.00000 0.00000 0.00011 0.00011 -2.11918 D66 2.06250 0.00001 0.00000 0.00025 0.00025 2.06275 D67 -0.00727 0.00000 0.00000 0.00002 0.00002 -0.00724 D68 -0.02832 0.00000 0.00000 -0.00010 -0.00010 -0.02842 D69 2.07050 -0.00001 0.00000 -0.00019 -0.00019 2.07031 D70 -2.16915 0.00000 0.00000 -0.00008 -0.00008 -2.16924 D71 -2.13203 0.00001 0.00000 0.00002 0.00002 -2.13201 D72 -0.03321 0.00000 0.00000 -0.00007 -0.00007 -0.03328 D73 2.01032 0.00000 0.00000 0.00003 0.00003 2.01036 D74 2.10571 0.00001 0.00000 -0.00002 -0.00002 2.10568 D75 -2.07866 0.00000 0.00000 -0.00011 -0.00011 -2.07878 D76 -0.03513 0.00000 0.00000 -0.00001 -0.00001 -0.03514 D77 -2.05736 0.00001 0.00000 0.00030 0.00030 -2.05706 D78 1.07831 -0.00001 0.00000 0.00000 0.00000 1.07831 D79 0.01044 0.00000 0.00000 0.00024 0.00024 0.01067 D80 -3.13707 -0.00001 0.00000 -0.00007 -0.00007 -3.13714 D81 2.11676 0.00001 0.00000 0.00030 0.00030 2.11705 D82 -1.03076 0.00000 0.00000 0.00000 0.00000 -1.03076 D83 2.12087 0.00000 0.00000 -0.00016 -0.00016 2.12071 D84 -1.00887 0.00001 0.00000 0.00011 0.00011 -1.00876 D85 0.04694 0.00000 0.00000 -0.00012 -0.00012 0.04683 D86 -3.08279 0.00001 0.00000 0.00015 0.00015 -3.08264 D87 -2.05392 -0.00001 0.00000 -0.00026 -0.00026 -2.05418 D88 1.09953 0.00000 0.00000 0.00000 0.00000 1.09954 D89 -0.04286 0.00001 0.00000 0.00027 0.00027 -0.04259 D90 3.08785 0.00000 0.00000 0.00003 0.00003 3.08788 D91 0.01991 -0.00001 0.00000 -0.00032 -0.00032 0.01959 D92 -3.11628 0.00000 0.00000 -0.00005 -0.00005 -3.11632 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-8.143850D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,22) 1.5003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5542 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5598 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5561 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0969 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5393 -DE/DX = 0.0001 ! ! R18 R(11,15) 1.5198 -DE/DX = 0.0 ! ! R19 R(11,19) 1.0958 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5214 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0961 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3883 -DE/DX = 0.0 ! ! R23 R(13,17) 1.1986 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3921 -DE/DX = 0.0 ! ! R25 R(15,16) 1.1973 -DE/DX = 0.0 ! ! R26 R(22,23) 1.098 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0987 -DE/DX = 0.0 ! ! R28 R(22,25) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.59 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.1854 -DE/DX = 0.0 ! ! A3 A(2,1,26) 112.1278 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.8596 -DE/DX = 0.0 ! ! A5 A(6,1,26) 111.3511 -DE/DX = 0.0 ! ! A6 A(12,1,26) 109.5392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0643 -DE/DX = 0.0 ! ! A8 A(1,2,22) 120.5274 -DE/DX = 0.0 ! ! A9 A(3,2,22) 126.4061 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3757 -DE/DX = 0.0 ! ! A11 A(2,3,21) 123.418 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.2057 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2338 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.4206 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.4853 -DE/DX = 0.0 ! ! A16 A(5,4,11) 106.3748 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.4573 -DE/DX = 0.0 ! ! A18 A(11,4,20) 109.6395 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.2096 -DE/DX = 0.0 ! ! A20 A(4,5,9) 108.9912 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.7739 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.8647 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.9811 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9786 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.524 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.0512 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.4882 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8923 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.9925 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.836 -DE/DX = 0.0 ! ! A31 A(4,11,12) 109.3554 -DE/DX = 0.0 ! ! A32 A(4,11,15) 112.4071 -DE/DX = 0.0 ! ! A33 A(4,11,19) 109.4582 -DE/DX = 0.0 ! ! A34 A(12,11,15) 104.4865 -DE/DX = 0.0 ! ! A35 A(12,11,19) 113.123 -DE/DX = 0.0 ! ! A36 A(15,11,19) 107.9818 -DE/DX = 0.0 ! ! A37 A(1,12,11) 109.8979 -DE/DX = 0.0 ! ! A38 A(1,12,13) 112.0083 -DE/DX = 0.0 ! ! A39 A(1,12,18) 109.5806 -DE/DX = 0.0 ! ! A40 A(11,12,13) 104.3334 -DE/DX = 0.0 ! ! A41 A(11,12,18) 112.887 -DE/DX = 0.0 ! ! A42 A(13,12,18) 108.0677 -DE/DX = 0.0 ! ! A43 A(12,13,14) 109.9204 -DE/DX = 0.0 ! ! A44 A(12,13,17) 128.5523 -DE/DX = 0.0 ! ! A45 A(14,13,17) 121.5238 -DE/DX = 0.0 ! ! A46 A(13,14,15) 111.3803 -DE/DX = 0.0001 ! ! A47 A(11,15,14) 109.8105 -DE/DX = 0.0 ! ! A48 A(11,15,16) 128.7688 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.4199 -DE/DX = 0.0 ! ! A50 A(2,22,23) 110.8433 -DE/DX = 0.0 ! ! A51 A(2,22,24) 111.1788 -DE/DX = 0.0 ! ! A52 A(2,22,25) 111.5122 -DE/DX = 0.0 ! ! A53 A(23,22,24) 106.6597 -DE/DX = 0.0 ! ! A54 A(23,22,25) 108.3135 -DE/DX = 0.0 ! ! A55 A(24,22,25) 108.1487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.0799 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.4202 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.5509 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 121.9491 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -178.4549 -DE/DX = 0.0 ! ! D6 D(26,1,2,22) 1.045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -55.0965 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 66.4199 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -177.0131 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 61.3903 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -177.0933 -DE/DX = 0.0 ! ! D12 D(12,1,6,8) -60.5263 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -179.0261 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -57.5097 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 59.0573 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) 56.3174 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) -59.1676 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) -179.0897 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) -60.4377 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -175.9227 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 64.1552 -DE/DX = 0.0 ! ! D22 D(26,1,12,11) 178.8164 -DE/DX = 0.0 ! ! D23 D(26,1,12,13) 63.3314 -DE/DX = 0.0 ! ! D24 D(26,1,12,18) -56.5907 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.3839 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) 179.881 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) -179.8488 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.4161 -DE/DX = 0.0 ! ! D29 D(1,2,22,23) -59.4597 -DE/DX = 0.0 ! ! D30 D(1,2,22,24) 58.9971 -DE/DX = 0.0 ! ! D31 D(1,2,22,25) 179.7792 -DE/DX = 0.0 ! ! D32 D(3,2,22,23) 119.9687 -DE/DX = 0.0 ! ! D33 D(3,2,22,24) -121.5746 -DE/DX = 0.0 ! ! D34 D(3,2,22,25) -0.7924 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -57.498 -DE/DX = 0.0 ! ! D36 D(2,3,4,11) 57.4992 -DE/DX = 0.0 ! ! D37 D(2,3,4,20) 178.9156 -DE/DX = 0.0 ! ! D38 D(21,3,4,5) 122.2435 -DE/DX = 0.0 ! ! D39 D(21,3,4,11) -122.7593 -DE/DX = 0.0 ! ! D40 D(21,3,4,20) -1.3429 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 54.6576 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) -66.5933 -DE/DX = 0.0 ! ! D43 D(3,4,5,10) 176.541 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -61.6738 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 177.0753 -DE/DX = 0.0 ! ! D46 D(11,4,5,10) 60.2096 -DE/DX = 0.0 ! ! D47 D(20,4,5,6) 178.8613 -DE/DX = 0.0 ! ! D48 D(20,4,5,9) 57.6104 -DE/DX = 0.0 ! ! D49 D(20,4,5,10) -59.2553 -DE/DX = 0.0 ! ! D50 D(3,4,11,12) -53.2328 -DE/DX = 0.0 ! ! D51 D(3,4,11,15) 62.3382 -DE/DX = 0.0 ! ! D52 D(3,4,11,19) -177.6734 -DE/DX = 0.0 ! ! D53 D(5,4,11,12) 62.9733 -DE/DX = 0.0 ! ! D54 D(5,4,11,15) 178.5442 -DE/DX = 0.0 ! ! D55 D(5,4,11,19) -61.4674 -DE/DX = 0.0 ! ! D56 D(20,4,11,12) -176.3841 -DE/DX = 0.0 ! ! D57 D(20,4,11,15) -60.8132 -DE/DX = 0.0 ! ! D58 D(20,4,11,19) 59.1753 -DE/DX = 0.0 ! ! D59 D(4,5,6,1) -0.2745 -DE/DX = 0.0 ! ! D60 D(4,5,6,7) -120.6755 -DE/DX = 0.0 ! ! D61 D(4,5,6,8) 120.7356 -DE/DX = 0.0 ! ! D62 D(9,5,6,1) 119.8314 -DE/DX = 0.0 ! ! D63 D(9,5,6,7) -0.5696 -DE/DX = 0.0 ! ! D64 D(9,5,6,8) -119.1585 -DE/DX = 0.0 ! ! D65 D(10,5,6,1) -121.4266 -DE/DX = 0.0 ! ! D66 D(10,5,6,7) 118.1724 -DE/DX = 0.0 ! ! D67 D(10,5,6,8) -0.4165 -DE/DX = 0.0 ! ! D68 D(4,11,12,1) -1.6225 -DE/DX = 0.0 ! ! D69 D(4,11,12,13) 118.6307 -DE/DX = 0.0 ! ! D70 D(4,11,12,18) -124.2834 -DE/DX = 0.0 ! ! D71 D(15,11,12,1) -122.1563 -DE/DX = 0.0 ! ! D72 D(15,11,12,13) -1.903 -DE/DX = 0.0 ! ! D73 D(15,11,12,18) 115.1829 -DE/DX = 0.0 ! ! D74 D(19,11,12,1) 120.648 -DE/DX = 0.0 ! ! D75 D(19,11,12,13) -119.0987 -DE/DX = 0.0 ! ! D76 D(19,11,12,18) -2.0128 -DE/DX = 0.0 ! ! D77 D(4,11,15,14) -117.8781 -DE/DX = 0.0 ! ! D78 D(4,11,15,16) 61.7828 -DE/DX = 0.0 ! ! D79 D(12,11,15,14) 0.5981 -DE/DX = 0.0 ! ! D80 D(12,11,15,16) -179.741 -DE/DX = 0.0 ! ! D81 D(19,11,15,14) 121.2811 -DE/DX = 0.0 ! ! D82 D(19,11,15,16) -59.058 -DE/DX = 0.0 ! ! D83 D(1,12,13,14) 121.5168 -DE/DX = 0.0 ! ! D84 D(1,12,13,17) -57.8038 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) 2.6896 -DE/DX = 0.0 ! ! D86 D(11,12,13,17) -176.631 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) -117.6807 -DE/DX = 0.0 ! ! D88 D(18,12,13,17) 62.9987 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) -2.4557 -DE/DX = 0.0 ! ! D90 D(17,13,14,15) 176.921 -DE/DX = 0.0 ! ! D91 D(13,14,15,11) 1.1407 -DE/DX = 0.0 ! ! 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.00000026,-0.00001517,0.00001584,-0.00000906,0.00001084,0.00000557,-0. 00001250,0.00000784,-0.00001037,-0.00001394,-0.00000603,-0.00001409,0. 00000187,-0.00000380,-0.00000013,0.00000761,-0.00000008,0.00000731,-0. 00001261,0.00000815,0.00001843,0.00000859,0.00000778,-0.00000848,0.000 00735,-0.00000077,0.00000614,0.00001816,-0.00000427,0.00000389,0.00000 883\\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 43 minutes 6.3 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 20:09:19 2018.