Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200544/Gau-10485.inp" -scrdir="/scratch/webmo-13362/200544/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10486. 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 17-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------- R-Benzoin (Conformer 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53304 B2 1.36242 B3 1.34695 B4 1.34278 B5 1.34104 B6 1.34116 B7 1.34566 B8 1.10065 B9 1.10422 B10 1.10397 B11 1.10412 B12 1.10401 B13 1.21254 B14 1.51462 B15 1.34528 B16 1.34203 B17 1.3414 B18 1.3414 B19 1.34213 B20 1.10313 B21 1.10393 B22 1.10384 B23 1.10393 B24 1.10296 B25 1.41288 B26 1.26765 B27 1.11678 A1 122.99203 A2 118.98827 A3 120.42819 A4 120.1862 A5 119.61788 A6 119.13469 A7 122.87285 A8 120.02966 A9 120.17804 A10 119.75235 A11 117.41859 A12 122.19575 A13 111.21016 A14 120.17497 A15 120.94645 A16 120.02861 A17 119.6176 A18 120.03261 A19 118.93278 A20 89.66574 A21 120.19192 A22 120.05171 A23 120.18299 A24 109.44006 A25 89.97566 A26 109.65587 D1 179.92891 D2 179.90966 D3 -0.04578 D4 -0.00111 D5 0.07604 D6 179.83694 D7 179.96943 D8 -179.95642 D9 179.95931 D10 179.95557 D11 -0.73158 D12 60.03951 D13 55.61133 D14 179.69844 D15 -0.31049 D16 -0.21384 D17 0.20753 D18 -179.62609 D19 139.73793 D20 -179.89701 D21 179.85478 D22 -0.2434 D23 179.38425 D24 180. D25 -65.51873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 estimate D2E/DX2 ! ! R2 R(1,15) 1.5146 estimate D2E/DX2 ! ! R3 R(1,26) 1.4129 estimate D2E/DX2 ! ! R4 R(1,28) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.3624 estimate D2E/DX2 ! ! R6 R(2,14) 1.2125 estimate D2E/DX2 ! ! R7 R(3,4) 1.347 estimate D2E/DX2 ! ! R8 R(3,8) 1.3457 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.341 estimate D2E/DX2 ! ! R12 R(5,12) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3412 estimate D2E/DX2 ! ! R14 R(6,11) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.343 estimate D2E/DX2 ! ! R16 R(7,10) 1.1042 estimate D2E/DX2 ! ! R17 R(8,9) 1.1007 estimate D2E/DX2 ! ! R18 R(15,16) 1.3453 estimate D2E/DX2 ! ! R19 R(15,20) 1.3452 estimate D2E/DX2 ! ! R20 R(16,17) 1.342 estimate D2E/DX2 ! ! R21 R(16,25) 1.103 estimate D2E/DX2 ! ! R22 R(17,18) 1.3414 estimate D2E/DX2 ! ! R23 R(17,24) 1.1039 estimate D2E/DX2 ! ! R24 R(18,19) 1.3414 estimate D2E/DX2 ! ! R25 R(18,23) 1.1038 estimate D2E/DX2 ! ! R26 R(19,20) 1.3421 estimate D2E/DX2 ! ! R27 R(19,22) 1.1039 estimate D2E/DX2 ! ! R28 R(20,21) 1.1031 estimate D2E/DX2 ! ! R29 R(26,27) 1.2676 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2102 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4401 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.6559 estimate D2E/DX2 ! ! A4 A(15,1,26) 108.0839 estimate D2E/DX2 ! ! A5 A(15,1,28) 112.883 estimate D2E/DX2 ! ! A6 A(26,1,28) 105.35 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.992 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.8092 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.1958 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.9883 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.8768 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1347 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4282 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.1532 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.4186 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1862 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0614 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.7523 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6179 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.178 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2041 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.3354 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.6349 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0297 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2976 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.8728 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.8295 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.175 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.3856 estimate D2E/DX2 ! ! A30 A(16,15,20) 118.4296 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.9465 estimate D2E/DX2 ! ! A32 A(15,16,25) 120.183 estimate D2E/DX2 ! ! A33 A(17,16,25) 118.8705 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0286 estimate D2E/DX2 ! ! A35 A(16,17,24) 120.0517 estimate D2E/DX2 ! ! A36 A(18,17,24) 119.9195 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6176 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1919 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1897 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.0326 estimate D2E/DX2 ! ! A41 A(18,19,22) 89.6657 estimate D2E/DX2 ! ! A42 A(20,19,22) 131.416 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.9395 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.1277 estimate D2E/DX2 ! ! A45 A(19,20,21) 118.9328 estimate D2E/DX2 ! ! A46 A(1,26,27) 89.9757 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 60.0395 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -119.3447 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 179.3842 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -65.5187 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 115.097 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 55.6113 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -125.5471 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -64.5395 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 114.302 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 179.3515 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -1.8069 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 180.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -58.745 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 62.1741 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9289 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -0.2422 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -0.7316 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 179.0973 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.9097 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.0918 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.076 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.9254 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.8889 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.0083 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.0603 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.8369 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0458 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.9939 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.9556 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.0047 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.0011 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9564 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.9593 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.004 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.0168 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.9386 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9721 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.0167 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0142 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.889 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.9694 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.0662 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 179.6984 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -0.2434 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.823 estimate D2E/DX2 ! ! D47 D(20,15,16,25) -179.1189 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.6905 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.2582 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.8293 estimate D2E/DX2 ! ! D51 D(16,15,20,21) 179.1194 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.3105 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8548 estimate D2E/DX2 ! ! D54 D(25,16,17,18) 179.6321 estimate D2E/DX2 ! ! D55 D(25,16,17,24) -0.2026 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.2138 estimate D2E/DX2 ! ! D57 D(16,17,18,23) -179.897 estimate D2E/DX2 ! ! D58 D(24,17,18,19) 179.6211 estimate D2E/DX2 ! ! D59 D(24,17,18,23) -0.0621 estimate D2E/DX2 ! ! D60 D(17,18,19,20) 0.2075 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 139.7379 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.8907 estimate D2E/DX2 ! ! D63 D(23,18,19,22) -40.5789 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.3233 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -179.6261 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -119.7411 estimate D2E/DX2 ! ! D67 D(22,19,20,21) 60.3095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.533041 3 6 0 1.142728 0.000000 2.274911 4 6 0 1.048682 0.001462 3.618577 5 6 0 2.156205 -0.000322 4.377825 6 6 0 3.367794 -0.004507 3.802992 7 6 0 3.466856 -0.006924 2.465501 8 6 0 2.361000 -0.004831 1.703430 9 1 0 2.509262 -0.008905 0.612816 10 1 0 4.464339 -0.011399 1.991887 11 1 0 4.278252 -0.006699 4.427338 12 1 0 2.072066 0.000993 5.478736 13 1 0 0.075256 0.004158 4.139417 14 8 0 -1.100571 -0.011828 2.041821 15 6 0 0.705166 -1.223331 -0.547974 16 6 0 0.307187 -2.454662 -0.180250 17 6 0 0.916987 -3.549276 -0.660875 18 6 0 1.934957 -3.425491 -1.525615 19 6 0 2.334732 -2.203619 -1.908446 20 6 0 1.720206 -1.113285 -1.423839 21 1 0 2.059663 -0.117537 -1.755721 22 1 0 3.385740 -2.536209 -1.849876 23 1 0 2.437353 -4.324050 -1.923937 24 1 0 0.579813 -4.552589 -0.347281 25 1 0 -0.531731 -2.578753 0.524972 26 8 0 -1.332259 -0.014318 -0.470237 27 1 0 -0.909876 -0.009779 -1.665436 28 1 0 0.435821 0.957150 -0.375650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533041 0.000000 3 C 2.545791 1.362424 0.000000 4 C 3.767470 2.334351 1.346953 0.000000 5 C 4.880018 3.569597 2.334391 1.342785 0.000000 6 C 5.079843 4.061371 2.699253 2.326441 1.341043 7 C 4.254155 3.590072 2.331940 2.679034 2.318369 8 C 2.911360 2.367145 1.345660 2.321639 2.682229 9 H 2.583025 2.672693 2.151756 3.341856 3.781536 10 H 4.888565 4.487872 3.333667 3.783253 3.319685 11 H 6.156689 5.165312 3.803222 3.329308 2.122634 12 H 5.857474 4.456677 3.335890 2.123089 1.104122 13 H 4.140103 2.607465 2.148463 1.104010 2.094566 14 O 2.319575 1.212540 2.255407 2.665637 4.007947 15 C 1.514621 2.514841 3.107521 4.356406 5.278709 16 C 2.480367 3.009169 3.570898 4.584043 5.497155 17 C 3.724913 4.272176 4.611633 5.562264 6.286432 18 C 4.219662 4.983314 5.177414 6.244373 6.828714 19 C 3.734846 4.706458 4.876196 6.088045 6.663602 20 C 2.495162 3.597451 3.905591 5.207645 5.923520 21 H 2.708982 3.882265 4.135285 5.469856 6.135426 22 H 4.617102 5.416615 5.336416 6.465724 6.835696 23 H 5.323498 6.048868 6.164722 7.166444 7.647606 24 H 4.602484 4.959623 5.283828 6.057000 6.747946 25 H 2.684828 2.819381 3.537806 4.327309 5.358898 26 O 1.412884 2.405876 3.696161 4.731546 5.972712 27 H 1.897801 3.325391 4.442929 5.635323 6.776574 28 H 1.116776 2.179261 2.905397 4.152443 5.145095 6 7 8 9 10 6 C 0.000000 7 C 1.341157 0.000000 8 C 2.328475 1.343009 0.000000 9 H 3.303683 2.085529 1.100653 0.000000 10 H 2.117207 1.104221 2.123037 2.392524 0.000000 11 H 1.103969 2.123010 3.330997 4.204749 2.442555 12 H 2.118268 3.320405 3.786351 4.885531 4.228622 13 H 3.309692 3.782204 3.340470 4.285028 4.886325 14 O 4.802922 4.587038 3.478079 3.882391 5.565134 15 C 5.244619 4.264693 3.048827 2.465162 4.695855 16 C 5.588989 4.793218 3.710535 3.385235 5.288632 17 C 6.204671 5.368828 4.498688 4.085566 5.668987 18 C 6.492319 5.473785 4.723257 4.071335 5.516032 19 C 6.206757 5.023802 4.228593 3.347236 4.955164 20 C 5.591395 4.404746 3.379215 2.447494 4.517920 21 H 5.711679 4.450971 3.474080 2.413277 4.454020 22 H 6.193929 5.002634 4.481512 3.635977 4.721989 23 H 7.233388 6.242165 5.640858 5.006073 6.167764 24 H 6.758894 6.075346 5.297183 5.028879 6.417449 25 H 5.707754 5.135042 4.047435 3.982395 5.805503 26 O 6.352250 5.625843 4.285450 3.991280 6.297826 27 H 6.942780 6.018342 4.695521 4.108642 6.500631 28 H 5.194449 4.264827 2.992373 2.491884 4.772031 11 12 13 14 15 11 H 0.000000 12 H 2.443922 0.000000 13 H 4.212860 2.404378 0.000000 14 O 5.884085 4.677411 2.404732 0.000000 15 C 6.245068 6.299891 4.886221 3.381637 0.000000 16 C 6.556810 6.416321 4.975853 3.589822 1.345282 17 C 7.052507 7.185641 6.031435 4.887601 2.338296 18 C 7.253745 7.798752 6.878486 5.796044 2.705119 19 C 6.981826 7.713609 6.823207 5.675373 2.338232 20 C 6.481081 7.000783 5.907991 4.602259 1.345197 21 H 6.569981 7.235439 6.221361 4.941617 2.125110 22 H 6.826304 7.865856 7.299616 6.453277 3.256389 23 H 7.897287 8.581318 7.815188 6.843932 3.808963 24 H 7.559138 7.543501 6.414747 5.399075 3.337656 25 H 6.706703 6.162356 4.483757 3.035377 2.125628 26 O 7.447425 6.854191 4.819787 2.522721 2.370413 27 H 8.002412 7.741530 5.887869 3.712159 2.308635 28 H 6.225912 6.153484 4.628610 3.023836 2.203802 16 17 18 19 20 16 C 0.000000 17 C 1.342027 0.000000 18 C 2.324253 1.341403 0.000000 19 C 2.675934 2.318885 1.341399 0.000000 20 C 2.311370 2.676065 2.324386 1.342130 0.000000 21 H 3.318951 3.779051 3.318291 2.109674 1.103128 22 H 3.503111 2.921432 1.732263 1.103931 2.231641 23 H 3.327562 2.122997 1.103844 2.122970 3.327674 24 H 2.122150 1.103932 2.120197 3.321843 3.779985 25 H 1.102960 2.108775 3.317593 3.778738 3.319139 26 O 2.954175 4.194207 4.839899 4.506474 3.381513 27 H 3.108774 4.107872 4.447439 3.924216 2.862417 28 H 3.419823 4.541007 4.772564 3.993218 2.652367 21 22 23 24 25 21 H 0.000000 22 H 2.759950 0.000000 23 H 4.226784 2.025166 0.000000 24 H 4.882965 3.767865 2.447147 0.000000 25 H 4.239630 4.581298 4.225953 2.427424 0.000000 26 O 3.628809 5.524749 5.907369 4.926159 2.864893 27 H 2.972865 4.986902 5.466599 4.959217 3.397132 28 H 2.386716 4.804053 5.856142 5.511693 3.774902 26 27 28 26 O 0.000000 27 H 1.267647 0.000000 28 H 2.019604 2.099857 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.638490 1.390986 -0.780271 2 6 0 0.710038 1.405317 -0.051243 3 6 0 1.570394 0.348968 -0.061886 4 6 0 2.735882 0.449572 0.605797 5 6 0 3.604340 -0.574511 0.616078 6 6 0 3.317149 -1.708774 -0.039182 7 6 0 2.157585 -1.814337 -0.704741 8 6 0 1.287083 -0.791719 -0.717148 9 1 0 0.352899 -0.941361 -1.279594 10 1 0 1.920373 -2.748540 -1.243534 11 1 0 4.030931 -2.550902 -0.030043 12 1 0 4.558028 -0.485447 1.165290 13 1 0 3.018228 1.361180 1.160856 14 8 0 0.952273 2.429799 0.550431 15 6 0 -1.529962 0.281703 -0.261766 16 6 0 -1.820040 0.204506 1.049599 17 6 0 -2.613035 -0.768271 1.524889 18 6 0 -3.134201 -1.678220 0.688385 19 6 0 -2.861242 -1.606298 -0.622978 20 6 0 -2.067484 -0.630655 -1.091361 21 1 0 -1.860059 -0.584944 -2.173847 22 1 0 -2.764799 -2.705494 -0.656602 23 1 0 -3.788160 -2.478490 1.076171 24 1 0 -2.839457 -0.819047 2.604157 25 1 0 -1.406771 0.946248 1.753550 26 8 0 -1.300661 2.620984 -0.568433 27 1 0 -2.273214 2.218456 -1.274860 28 1 0 -0.469008 1.332487 -1.882561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8552889 0.4294355 0.3363187 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1044.4346386477 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 3.05D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.677856310 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.9992 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.12578157D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1177851224 words. Actual scratch disk usage= 1161890136 words. GetIJB would need an additional 55176648 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048535037D+00 E2= -0.2932237020D+00 alpha-beta T2 = 0.5366307583D+00 E2= -0.1559942329D+01 beta-beta T2 = 0.1048535037D+00 E2= -0.2932237020D+00 ANorm= 0.1321490736D+01 E2 = -0.2146389733D+01 EUMP2 = -0.68882424604250D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.51D-03 Max=8.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.55D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=8.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.61D-05 Max=2.32D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=1.97D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.17D-06 Max=4.48D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.52D-07 Max=8.76D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.39D-07 Max=3.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.80D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.21D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-09 Max=1.63D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-09 Max=5.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.80D-10 Max=2.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.19D-10 Max=9.61D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.08D-10 Max=3.17D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.23D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.50D-11 Max=3.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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) (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) (A) (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 -- -20.59203 -20.54240 -11.31633 -11.29891 -11.24389 Alpha occ. eigenvalues -- -11.24331 -11.24318 -11.24094 -11.23799 -11.23512 Alpha occ. eigenvalues -- -11.23414 -11.23377 -11.23178 -11.23036 -11.22646 Alpha occ. eigenvalues -- -11.22234 -1.39139 -1.32939 -1.20370 -1.19741 Alpha occ. eigenvalues -- -1.08500 -1.05970 -1.04289 -1.03925 -0.95613 Alpha occ. eigenvalues -- -0.88406 -0.85539 -0.84422 -0.81630 -0.76777 Alpha occ. eigenvalues -- -0.73261 -0.70692 -0.68310 -0.66898 -0.65502 Alpha occ. eigenvalues -- -0.63794 -0.62126 -0.61234 -0.60496 -0.59907 Alpha occ. eigenvalues -- -0.58554 -0.58080 -0.56476 -0.54446 -0.51926 Alpha occ. eigenvalues -- -0.51642 -0.50478 -0.49817 -0.49135 -0.46717 Alpha occ. eigenvalues -- -0.44884 -0.41065 -0.36220 -0.35405 -0.35173 Alpha occ. eigenvalues -- -0.33897 Alpha virt. eigenvalues -- 0.08061 0.11567 0.13320 0.14587 0.16433 Alpha virt. eigenvalues -- 0.21387 0.22888 0.24002 0.26140 0.28125 Alpha virt. eigenvalues -- 0.28486 0.30376 0.30574 0.32112 0.32918 Alpha virt. eigenvalues -- 0.33512 0.35064 0.35991 0.39460 0.41444 Alpha virt. eigenvalues -- 0.43839 0.46035 0.46669 0.48774 0.49215 Alpha virt. eigenvalues -- 0.49366 0.51098 0.53557 0.54883 0.55996 Alpha virt. eigenvalues -- 0.57324 0.63384 0.66233 0.69628 0.70478 Alpha virt. eigenvalues -- 0.71520 0.72764 0.74286 0.75157 0.76534 Alpha virt. eigenvalues -- 0.78930 0.79369 0.80133 0.80912 0.81263 Alpha virt. eigenvalues -- 0.82127 0.82338 0.83330 0.83601 0.84194 Alpha virt. eigenvalues -- 0.85700 0.86328 0.87450 0.88153 0.88755 Alpha virt. eigenvalues -- 0.90517 0.90919 0.92385 0.92855 0.94365 Alpha virt. eigenvalues -- 0.95391 0.98211 1.00820 1.01505 1.02972 Alpha virt. eigenvalues -- 1.03500 1.06125 1.06860 1.07574 1.07957 Alpha virt. eigenvalues -- 1.09078 1.09702 1.11181 1.11608 1.12941 Alpha virt. eigenvalues -- 1.13414 1.14169 1.15833 1.16797 1.18966 Alpha virt. eigenvalues -- 1.21445 1.22615 1.24179 1.24787 1.25613 Alpha virt. eigenvalues -- 1.26656 1.28837 1.29915 1.31569 1.32995 Alpha virt. eigenvalues -- 1.35734 1.37198 1.39347 1.40972 1.41575 Alpha virt. eigenvalues -- 1.42448 1.45520 1.48916 1.50458 1.52581 Alpha virt. eigenvalues -- 1.53520 1.54848 1.56160 1.59146 1.60657 Alpha virt. eigenvalues -- 1.62598 1.64971 1.67307 1.69323 1.71920 Alpha virt. eigenvalues -- 1.72660 1.74430 1.75187 1.76773 1.77166 Alpha virt. eigenvalues -- 1.78105 1.79059 1.79649 1.80487 1.91622 Alpha virt. eigenvalues -- 1.91768 1.96201 2.00909 2.01595 2.07090 Alpha virt. eigenvalues -- 2.09555 2.10552 2.11059 2.13081 2.15462 Alpha virt. eigenvalues -- 2.16755 2.17229 2.19664 2.21007 2.22263 Alpha virt. eigenvalues -- 2.24369 2.26048 2.29314 2.30392 2.32018 Alpha virt. eigenvalues -- 2.34454 2.34552 2.40950 2.44368 2.45977 Alpha virt. eigenvalues -- 2.46249 2.46949 2.48731 2.49443 2.51813 Alpha virt. eigenvalues -- 2.53267 2.54593 2.55679 2.56208 2.57160 Alpha virt. eigenvalues -- 2.60513 2.64455 2.65447 2.66336 2.67972 Alpha virt. eigenvalues -- 2.68404 2.71599 2.73293 2.77088 2.79041 Alpha virt. eigenvalues -- 2.81219 2.87170 2.90058 2.94491 2.95268 Alpha virt. eigenvalues -- 2.96711 3.00285 3.01840 3.08172 3.11259 Alpha virt. eigenvalues -- 3.13586 3.14182 3.16644 3.17265 3.18670 Alpha virt. eigenvalues -- 3.19405 3.20446 3.22981 3.24564 3.32172 Alpha virt. eigenvalues -- 3.34101 3.40224 3.46316 3.53485 3.73965 Alpha virt. eigenvalues -- 3.89442 3.97734 4.26318 4.50328 4.54625 Alpha virt. eigenvalues -- 4.54962 4.56168 4.59153 4.60092 4.65107 Alpha virt. eigenvalues -- 4.76222 4.79316 4.82455 4.85424 4.89718 Alpha virt. eigenvalues -- 5.03480 5.18252 5.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024453 0.347201 -0.136322 0.010330 -0.000032 -0.000018 2 C 0.347201 4.480228 0.304180 -0.032677 0.005582 -0.000083 3 C -0.136322 0.304180 5.052115 0.527601 -0.037126 -0.040027 4 C 0.010330 -0.032677 0.527601 4.925190 0.525825 -0.040363 5 C -0.000032 0.005582 -0.037126 0.525825 4.938790 0.550887 6 C -0.000018 -0.000083 -0.040027 -0.040363 0.550887 4.856011 7 C -0.000271 0.004525 -0.019807 -0.049085 -0.037913 0.564265 8 C -0.010684 -0.034458 0.542042 -0.058275 -0.050067 -0.042284 9 H 0.001010 -0.003386 -0.031530 0.002594 0.000247 0.002794 10 H 0.000003 -0.000123 0.001271 0.000533 0.002661 -0.029614 11 H 0.000000 0.000007 0.000355 0.002431 -0.030261 0.378870 12 H 0.000002 -0.000117 0.001623 -0.027927 0.381473 -0.031419 13 H 0.000319 -0.005140 -0.020846 0.372752 -0.035164 0.002817 14 O -0.084255 0.587571 -0.100431 0.002252 0.001367 -0.000005 15 C 0.294619 -0.052642 0.007579 -0.000227 -0.000025 0.000008 16 C -0.046102 -0.008839 0.001169 -0.000261 0.000004 0.000002 17 C 0.002671 -0.000197 -0.000045 -0.000008 0.000001 0.000000 18 C -0.000078 0.000037 0.000009 0.000000 0.000000 0.000000 19 C 0.005602 -0.000284 0.000081 0.000002 0.000000 0.000000 20 C -0.044818 0.000636 0.000714 0.000007 -0.000003 0.000001 21 H -0.002801 0.000070 0.000075 0.000000 0.000000 0.000000 22 H -0.000154 0.000003 -0.000001 0.000000 0.000000 0.000000 23 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000068 -0.000008 -0.000001 0.000000 0.000000 0.000000 25 H -0.003735 0.002833 0.000131 -0.000026 0.000000 0.000001 26 O 0.170633 -0.035578 0.000800 -0.000059 0.000000 0.000000 27 H -0.039109 0.010946 -0.000265 0.000004 0.000000 0.000000 28 H 0.425970 -0.047156 0.008898 -0.000290 -0.000010 0.000003 7 8 9 10 11 12 1 C -0.000271 -0.010684 0.001010 0.000003 0.000000 0.000002 2 C 0.004525 -0.034458 -0.003386 -0.000123 0.000007 -0.000117 3 C -0.019807 0.542042 -0.031530 0.001271 0.000355 0.001623 4 C -0.049085 -0.058275 0.002594 0.000533 0.002431 -0.027927 5 C -0.037913 -0.050067 0.000247 0.002661 -0.030261 0.381473 6 C 0.564265 -0.042284 0.002794 -0.029614 0.378870 -0.031419 7 C 4.897123 0.545000 -0.026342 0.380118 -0.030001 0.002825 8 C 0.545000 4.965957 0.366797 -0.028125 0.003019 0.000428 9 H -0.026342 0.366797 0.448689 -0.001853 -0.000141 0.000014 10 H 0.380118 -0.028125 -0.001853 0.472682 -0.002344 -0.000135 11 H -0.030001 0.003019 -0.000141 -0.002344 0.469841 -0.002379 12 H 0.002825 0.000428 0.000014 -0.000135 -0.002379 0.469029 13 H 0.000039 0.003126 -0.000102 0.000013 -0.000119 -0.002100 14 O -0.000121 0.003670 0.000039 0.000001 0.000000 -0.000001 15 C -0.000135 -0.009010 -0.000826 0.000005 0.000000 0.000000 16 C -0.000015 0.000781 -0.000377 -0.000002 0.000000 0.000000 17 C 0.000000 0.000025 -0.000177 0.000000 0.000000 0.000000 18 C -0.000002 0.000162 -0.000108 0.000000 0.000000 0.000000 19 C -0.000003 -0.000660 0.000442 0.000005 0.000000 0.000000 20 C 0.000145 -0.009163 0.001538 0.000005 0.000000 0.000000 21 H -0.000007 -0.000440 0.000015 0.000002 0.000000 0.000000 22 H 0.000002 0.000025 0.000119 -0.000001 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 25 H 0.000005 -0.000073 -0.000011 0.000000 0.000000 0.000000 26 O 0.000000 0.000149 0.000065 0.000000 0.000000 0.000000 27 H 0.000000 0.000041 0.000056 0.000000 0.000000 0.000000 28 H -0.000038 -0.001156 -0.000199 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000319 -0.084255 0.294619 -0.046102 0.002671 -0.000078 2 C -0.005140 0.587571 -0.052642 -0.008839 -0.000197 0.000037 3 C -0.020846 -0.100431 0.007579 0.001169 -0.000045 0.000009 4 C 0.372752 0.002252 -0.000227 -0.000261 -0.000008 0.000000 5 C -0.035164 0.001367 -0.000025 0.000004 0.000001 0.000000 6 C 0.002817 -0.000005 0.000008 0.000002 0.000000 0.000000 7 C 0.000039 -0.000121 -0.000135 -0.000015 0.000000 -0.000002 8 C 0.003126 0.003670 -0.009010 0.000781 0.000025 0.000162 9 H -0.000102 0.000039 -0.000826 -0.000377 -0.000177 -0.000108 10 H 0.000013 0.000001 0.000005 -0.000002 0.000000 0.000000 11 H -0.000119 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.002100 -0.000001 0.000000 0.000000 0.000000 0.000000 13 H 0.417111 0.009243 -0.000005 -0.000006 0.000000 0.000000 14 O 0.009243 8.133760 -0.001682 0.000895 0.000051 0.000000 15 C -0.000005 -0.001682 5.012724 0.538567 -0.035446 -0.042812 16 C -0.000006 0.000895 0.538567 4.935627 0.550493 -0.037823 17 C 0.000000 0.000051 -0.035446 0.550493 4.872351 0.551466 18 C 0.000000 0.000000 -0.042812 -0.037823 0.551466 5.025528 19 C 0.000000 0.000001 -0.025240 -0.063526 -0.043266 0.513952 20 C 0.000000 -0.000072 0.556003 -0.034526 -0.044166 -0.059836 21 H 0.000000 -0.000001 -0.046893 0.002920 0.000098 0.003993 22 H 0.000000 0.000000 0.001847 0.001188 0.007486 -0.089444 23 H 0.000000 0.000000 0.000211 0.002744 -0.033381 0.392902 24 H 0.000000 0.000000 0.003221 -0.032442 0.381688 -0.035761 25 H 0.000002 0.002010 -0.029657 0.373054 -0.027086 0.002949 26 O -0.000004 -0.002898 -0.071255 0.003425 0.000321 0.000016 27 H 0.000000 0.000060 -0.005950 -0.001611 -0.000257 -0.000013 28 H -0.000007 0.001099 -0.070209 0.005100 0.000098 -0.000048 19 20 21 22 23 24 1 C 0.005602 -0.044818 -0.002801 -0.000154 0.000008 -0.000068 2 C -0.000284 0.000636 0.000070 0.000003 0.000000 -0.000008 3 C 0.000081 0.000714 0.000075 -0.000001 0.000000 -0.000001 4 C 0.000002 0.000007 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.000003 0.000145 -0.000007 0.000002 0.000000 0.000000 8 C -0.000660 -0.009163 -0.000440 0.000025 0.000000 -0.000001 9 H 0.000442 0.001538 0.000015 0.000119 -0.000001 0.000001 10 H 0.000005 0.000005 0.000002 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000072 -0.000001 0.000000 0.000000 0.000000 15 C -0.025240 0.556003 -0.046893 0.001847 0.000211 0.003221 16 C -0.063526 -0.034526 0.002920 0.001188 0.002744 -0.032442 17 C -0.043266 -0.044166 0.000098 0.007486 -0.033381 0.381688 18 C 0.513952 -0.059836 0.003993 -0.089444 0.392902 -0.035761 19 C 4.959846 0.504384 -0.027359 0.379130 -0.036988 0.004878 20 C 0.504384 5.007999 0.385125 -0.017982 0.003603 -0.000330 21 H -0.027359 0.385125 0.490071 -0.003097 -0.000107 0.000016 22 H 0.379130 -0.017982 -0.003097 0.538741 -0.011863 -0.000553 23 H -0.036988 0.003603 -0.000107 -0.011863 0.483117 -0.001921 24 H 0.004878 -0.000330 0.000016 -0.000553 -0.001921 0.480810 25 H -0.000121 0.003338 -0.000122 0.000029 -0.000121 -0.002643 26 O -0.000201 -0.001581 0.000047 0.000000 0.000000 0.000000 27 H -0.000369 0.001224 0.000236 0.000002 0.000000 0.000001 28 H 0.000483 -0.000840 0.002403 -0.000005 0.000000 0.000002 25 26 27 28 1 C -0.003735 0.170633 -0.039109 0.425970 2 C 0.002833 -0.035578 0.010946 -0.047156 3 C 0.000131 0.000800 -0.000265 0.008898 4 C -0.000026 -0.000059 0.000004 -0.000290 5 C 0.000000 0.000000 0.000000 -0.000010 6 C 0.000001 0.000000 0.000000 0.000003 7 C 0.000005 0.000000 0.000000 -0.000038 8 C -0.000073 0.000149 0.000041 -0.001156 9 H -0.000011 0.000065 0.000056 -0.000199 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000002 -0.000004 0.000000 -0.000007 14 O 0.002010 -0.002898 0.000060 0.001099 15 C -0.029657 -0.071255 -0.005950 -0.070209 16 C 0.373054 0.003425 -0.001611 0.005100 17 C -0.027086 0.000321 -0.000257 0.000098 18 C 0.002949 0.000016 -0.000013 -0.000048 19 C -0.000121 -0.000201 -0.000369 0.000483 20 C 0.003338 -0.001581 0.001224 -0.000840 21 H -0.000122 0.000047 0.000236 0.002403 22 H 0.000029 0.000000 0.000002 -0.000005 23 H -0.000121 0.000000 0.000000 0.000000 24 H -0.002643 0.000000 0.000001 0.000002 25 H 0.434194 0.002350 -0.000048 0.000113 26 O 0.002350 8.382366 0.235458 -0.039460 27 H -0.000048 0.235458 0.450673 -0.010863 28 H 0.000113 -0.039460 -0.010863 0.541072 Mulliken charges: 1 1 C 0.085624 2 C 0.476869 3 C -0.062244 4 C -0.160326 5 C -0.216236 6 C -0.171845 7 C -0.230307 8 C -0.186825 9 H 0.240633 10 H 0.204896 11 H 0.210723 12 H 0.208685 13 H 0.258071 14 O -0.552554 15 C -0.022768 16 C -0.190437 17 C -0.182721 18 C -0.225089 19 C -0.170791 20 C -0.251407 21 H 0.195754 22 H 0.194527 23 H 0.201798 24 H 0.203110 25 H 0.242634 26 O -0.644596 27 H 0.359785 28 H 0.185038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270663 2 C 0.476869 3 C -0.062244 4 C 0.097745 5 C -0.007552 6 C 0.038878 7 C -0.025411 8 C 0.053808 14 O -0.552554 15 C -0.022768 16 C 0.052197 17 C 0.020389 18 C -0.023292 19 C 0.023736 20 C -0.055653 26 O -0.284810 Electronic spatial extent (au): = 3402.9697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0723 Y= -5.0729 Z= -1.2318 Tot= 5.2208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4349 YY= -103.1386 ZZ= -87.0883 XY= -2.2651 XZ= 0.9665 YZ= -3.2588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1190 YY= -11.5846 ZZ= 4.4656 XY= -2.2651 XZ= 0.9665 YZ= -3.2588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.8169 YYY= -50.1883 ZZZ= 1.4155 XYY= -0.1472 XXY= -8.4190 XXZ= 20.0224 XZZ= -12.7574 YZZ= 12.0587 YYZ= -8.4608 XYZ= 12.4590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2813.3958 YYYY= -1341.1559 ZZZZ= -445.8951 XXXY= -52.7297 XXXZ= 41.9395 YYYX= -3.2374 YYYZ= -5.4974 ZZZX= -2.1786 ZZZY= -9.9099 XXYY= -623.5456 XXZZ= -545.3136 YYZZ= -279.8842 XXYZ= -40.6422 YYXZ= -15.2173 ZZXY= -6.1516 N-N= 1.044434638648D+03 E-N=-3.695234801509D+03 KE= 6.872236700937D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.019498444 0.006161940 -0.000109966 2 6 -0.069011410 -0.000040807 -0.072191555 3 6 0.032747808 -0.000154139 0.012675843 4 6 -0.054905381 0.000184864 0.048284082 5 6 -0.009243971 0.000126492 0.068478795 6 6 0.062089689 -0.000406682 0.040274494 7 6 0.064032053 0.000113528 -0.030781654 8 6 0.022447390 0.001906185 -0.066940021 9 1 -0.006212976 0.000753749 0.011220717 10 1 -0.009719390 0.000106404 0.003629168 11 1 -0.008053354 -0.000015114 -0.005759694 12 1 -0.000188624 0.000048855 -0.010507025 13 1 0.006442511 0.000013080 -0.012955892 14 8 -0.041335512 -0.001181686 0.020558601 15 6 -0.019593896 0.053321911 0.011113903 16 6 -0.055477867 -0.013519800 0.049414593 17 6 -0.033075299 -0.070029226 0.014658952 18 6 -0.010567104 -0.066110261 -0.015537777 19 6 0.076124261 -0.034923284 -0.004636921 20 6 0.024971909 0.069175870 -0.023866967 21 1 0.000768932 -0.004281680 0.008069148 22 1 0.017661867 0.048347263 -0.042555073 23 1 -0.000788674 0.008514437 0.007785672 24 1 0.001793356 0.009298472 -0.000635378 25 1 0.006822944 0.004006109 -0.003959717 26 8 0.024217468 0.000618746 -0.103801756 27 1 -0.052381177 -0.001715757 0.091040514 28 1 0.010936006 -0.010319469 0.007034914 ------------------------------------------------------------------- Cartesian Forces: Max 0.103801756 RMS 0.034607665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114776109 RMS 0.025332998 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00329 0.00573 0.01309 0.01521 0.01898 Eigenvalues --- 0.02586 0.02736 0.02804 0.02817 0.02819 Eigenvalues --- 0.02824 0.02832 0.02836 0.02840 0.02850 Eigenvalues --- 0.02854 0.02857 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02868 0.04236 0.05540 0.06376 Eigenvalues --- 0.08530 0.11950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18232 0.19762 0.20320 Eigenvalues --- 0.22000 0.22000 0.22000 0.22073 0.23475 Eigenvalues --- 0.23482 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.29144 0.30891 0.31893 0.33220 0.33230 Eigenvalues --- 0.33243 0.33247 0.33251 0.33251 0.33261 Eigenvalues --- 0.33339 0.33357 0.33610 0.43550 0.49894 Eigenvalues --- 0.50084 0.50128 0.50298 0.52461 0.55949 Eigenvalues --- 0.56180 0.56442 0.56491 0.56561 0.56742 Eigenvalues --- 0.56863 0.56887 0.98766 RFO step: Lambda=-1.62016783D-01 EMin= 3.28878866D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05823795 RMS(Int)= 0.00136984 Iteration 2 RMS(Cart)= 0.00181896 RMS(Int)= 0.00013686 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00013676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89703 0.00599 0.00000 0.00739 0.00739 2.90441 R2 2.86222 0.00101 0.00000 0.00120 0.00120 2.86342 R3 2.66996 0.03081 0.00000 0.02886 0.02886 2.69882 R4 2.11040 -0.00694 0.00000 -0.00808 -0.00808 2.10232 R5 2.57461 0.11478 0.00000 0.09353 0.09353 2.66814 R6 2.29137 0.04616 0.00000 0.02246 0.02246 2.31383 R7 2.54537 0.06567 0.00000 0.05112 0.05113 2.59650 R8 2.54293 0.06837 0.00000 0.05308 0.05309 2.59602 R9 2.53750 0.05807 0.00000 0.04458 0.04458 2.58207 R10 2.08628 -0.01179 0.00000 -0.01334 -0.01334 2.07293 R11 2.53420 0.06494 0.00000 0.04959 0.04959 2.58379 R12 2.08649 -0.01046 0.00000 -0.01184 -0.01184 2.07465 R13 2.53442 0.06211 0.00000 0.04750 0.04749 2.58191 R14 2.08620 -0.00990 0.00000 -0.01120 -0.01120 2.07500 R15 2.53792 0.06046 0.00000 0.04657 0.04657 2.58449 R16 2.08667 -0.01034 0.00000 -0.01170 -0.01170 2.07497 R17 2.07993 -0.01196 0.00000 -0.01343 -0.01343 2.06650 R18 2.54221 0.06225 0.00000 0.04780 0.04777 2.58998 R19 2.54205 0.06180 0.00000 0.04749 0.04750 2.58955 R20 2.53606 0.05520 0.00000 0.04230 0.04226 2.57832 R21 2.08429 -0.00817 0.00000 -0.00923 -0.00923 2.07507 R22 2.53488 0.06772 0.00000 0.05221 0.05221 2.58709 R23 2.08613 -0.00918 0.00000 -0.01039 -0.01039 2.07574 R24 2.53488 0.09612 0.00000 0.07398 0.07401 2.60889 R25 2.08596 -0.01010 0.00000 -0.01142 -0.01142 2.07454 R26 2.53626 0.06820 0.00000 0.05236 0.05240 2.58866 R27 2.08613 -0.00001 0.00000 -0.00001 -0.00001 2.08612 R28 2.08461 -0.00606 0.00000 -0.00684 -0.00684 2.07777 R29 2.39551 -0.10330 0.00000 -0.15826 -0.15826 2.23725 A1 1.94098 0.00681 0.00000 0.00843 0.00849 1.94947 A2 1.91009 -0.01715 0.00000 -0.02827 -0.02824 1.88185 A3 1.91386 0.00022 0.00000 -0.00120 -0.00113 1.91273 A4 1.88642 0.00809 0.00000 0.01315 0.01318 1.89960 A5 1.97018 -0.00783 0.00000 -0.01300 -0.01308 1.95710 A6 1.83870 0.00942 0.00000 0.02062 0.02062 1.85932 A7 2.14662 -0.00269 0.00000 -0.00365 -0.00365 2.14296 A8 2.00380 0.00282 0.00000 0.00384 0.00384 2.00764 A9 2.13272 -0.00013 0.00000 -0.00017 -0.00017 2.13255 A10 2.07674 -0.00365 0.00000 -0.00498 -0.00499 2.07175 A11 2.12715 0.00881 0.00000 0.01194 0.01194 2.13909 A12 2.07929 -0.00515 0.00000 -0.00696 -0.00694 2.07235 A13 2.10187 0.00264 0.00000 0.00367 0.00368 2.10555 A14 2.13198 -0.01007 0.00000 -0.01703 -0.01704 2.11494 A15 2.04934 0.00743 0.00000 0.01336 0.01336 2.06270 A16 2.09764 0.00077 0.00000 0.00080 0.00079 2.09843 A17 2.09547 -0.00142 0.00000 -0.00219 -0.00219 2.09328 A18 2.09007 0.00065 0.00000 0.00139 0.00140 2.09147 A19 2.08773 -0.00060 0.00000 -0.00110 -0.00111 2.08661 A20 2.09750 0.00050 0.00000 0.00090 0.00091 2.09841 A21 2.09796 0.00009 0.00000 0.00019 0.00020 2.09816 A22 2.10025 -0.00028 0.00000 -0.00039 -0.00040 2.09985 A23 2.08802 0.00107 0.00000 0.00181 0.00181 2.08984 A24 2.09491 -0.00079 0.00000 -0.00142 -0.00141 2.09350 A25 2.09959 0.00262 0.00000 0.00398 0.00399 2.10358 A26 2.14454 -0.00614 0.00000 -0.01039 -0.01039 2.13414 A27 2.03906 0.00352 0.00000 0.00641 0.00640 2.04546 A28 2.09745 -0.01093 0.00000 -0.01362 -0.01360 2.08385 A29 2.11858 0.00056 0.00000 0.00196 0.00198 2.12056 A30 2.06699 0.01032 0.00000 0.01153 0.01146 2.07844 A31 2.11091 -0.00260 0.00000 -0.00584 -0.00595 2.10496 A32 2.09759 -0.00191 0.00000 -0.00265 -0.00260 2.09499 A33 2.07468 0.00451 0.00000 0.00849 0.00854 2.08322 A34 2.09489 -0.00298 0.00000 -0.00494 -0.00502 2.08987 A35 2.09530 -0.00085 0.00000 -0.00160 -0.00156 2.09373 A36 2.09299 0.00384 0.00000 0.00655 0.00659 2.09958 A37 2.08772 0.01317 0.00000 0.01954 0.01953 2.10725 A38 2.09774 -0.00630 0.00000 -0.00929 -0.00929 2.08846 A39 2.09771 -0.00686 0.00000 -0.01024 -0.01023 2.08748 A40 2.09496 -0.02520 0.00000 -0.02914 -0.02889 2.06608 A41 1.56496 0.05200 0.00000 0.09973 0.10010 1.66507 A42 2.29364 -0.01744 0.00000 -0.03137 -0.03211 2.26153 A43 2.11079 0.00729 0.00000 0.00885 0.00884 2.11963 A44 2.09662 -0.00605 0.00000 -0.00860 -0.00862 2.08800 A45 2.07577 -0.00124 0.00000 -0.00026 -0.00028 2.07549 A46 1.57037 0.04567 0.00000 0.07936 0.07936 1.64973 D1 1.04789 -0.00007 0.00000 0.00408 0.00409 1.05198 D2 -2.08296 -0.00062 0.00000 0.00233 0.00234 -2.08062 D3 3.13085 0.00317 0.00000 0.00746 0.00741 3.13826 D4 0.00000 0.00262 0.00000 0.00570 0.00566 0.00566 D5 -1.14352 0.00499 0.00000 0.01569 0.01573 -1.12778 D6 2.00882 0.00444 0.00000 0.01394 0.01398 2.02280 D7 0.97060 -0.00325 0.00000 -0.00435 -0.00440 0.96620 D8 -2.19121 -0.00610 0.00000 -0.01227 -0.01221 -2.20342 D9 -1.12643 0.00858 0.00000 0.01696 0.01686 -1.10957 D10 1.99495 0.00573 0.00000 0.00904 0.00905 2.00400 D11 3.13027 -0.00360 0.00000 -0.00920 -0.00922 3.12106 D12 -0.03154 -0.00645 0.00000 -0.01712 -0.01702 -0.04856 D13 3.14159 -0.00112 0.00000 0.00102 0.00097 -3.14062 D14 -1.02529 0.00188 0.00000 0.00245 0.00230 -1.02299 D15 1.08514 0.00201 0.00000 0.00524 0.00545 1.09059 D16 3.14035 0.00119 0.00000 0.00349 0.00349 -3.13935 D17 -0.00423 0.00219 0.00000 0.00647 0.00647 0.00225 D18 -0.01277 0.00179 0.00000 0.00540 0.00539 -0.00738 D19 3.12584 0.00279 0.00000 0.00837 0.00838 3.13421 D20 3.14002 0.00041 0.00000 0.00120 0.00118 3.14120 D21 -0.00160 0.00054 0.00000 0.00159 0.00157 -0.00003 D22 0.00133 -0.00059 0.00000 -0.00173 -0.00172 -0.00040 D23 -3.14029 -0.00046 0.00000 -0.00134 -0.00133 3.14156 D24 -3.13965 -0.00053 0.00000 -0.00158 -0.00159 -3.14124 D25 0.00015 -0.00020 0.00000 -0.00060 -0.00061 -0.00046 D26 -0.00105 0.00048 0.00000 0.00141 0.00140 0.00035 D27 3.13875 0.00081 0.00000 0.00239 0.00238 3.14113 D28 -0.00080 0.00025 0.00000 0.00075 0.00075 -0.00005 D29 3.14149 0.00016 0.00000 0.00047 0.00048 -3.14122 D30 3.14082 0.00013 0.00000 0.00038 0.00037 3.14119 D31 -0.00008 0.00004 0.00000 0.00010 0.00010 0.00002 D32 -0.00002 0.00019 0.00000 0.00056 0.00056 0.00054 D33 -3.14083 -0.00007 0.00000 -0.00021 -0.00021 -3.14104 D34 3.14088 0.00028 0.00000 0.00083 0.00083 -3.14147 D35 0.00007 0.00002 0.00000 0.00006 0.00006 0.00013 D36 0.00029 -0.00030 0.00000 -0.00088 -0.00088 -0.00058 D37 -3.14052 -0.00034 0.00000 -0.00100 -0.00100 -3.14152 D38 3.14111 -0.00004 0.00000 -0.00011 -0.00011 3.14100 D39 0.00029 -0.00008 0.00000 -0.00023 -0.00023 0.00006 D40 0.00025 -0.00003 0.00000 -0.00011 -0.00011 0.00014 D41 -3.13966 -0.00034 0.00000 -0.00101 -0.00102 -3.14068 D42 3.14106 0.00001 0.00000 0.00001 0.00001 3.14107 D43 0.00116 -0.00030 0.00000 -0.00089 -0.00090 0.00026 D44 3.13633 -0.00420 0.00000 -0.01206 -0.01210 3.12423 D45 -0.00425 -0.00259 0.00000 -0.00741 -0.00742 -0.01166 D46 0.01436 -0.00132 0.00000 -0.00428 -0.00438 0.00999 D47 -3.12621 0.00029 0.00000 0.00037 0.00030 -3.12591 D48 -3.13619 0.00115 0.00000 0.00390 0.00388 -3.13231 D49 0.00451 -0.00357 0.00000 -0.00834 -0.00818 -0.00368 D50 -0.01447 -0.00189 0.00000 -0.00416 -0.00419 -0.01866 D51 3.12622 -0.00662 0.00000 -0.01640 -0.01625 3.10997 D52 -0.00542 0.00316 0.00000 0.00818 0.00812 0.00270 D53 3.13906 0.00030 0.00000 0.00153 0.00164 3.14070 D54 3.13517 0.00156 0.00000 0.00358 0.00346 3.13864 D55 -0.00354 -0.00129 0.00000 -0.00307 -0.00302 -0.00655 D56 -0.00373 -0.00174 0.00000 -0.00361 -0.00344 -0.00718 D57 -3.13980 -0.00336 0.00000 -0.00655 -0.00628 3.13711 D58 3.13498 0.00111 0.00000 0.00302 0.00305 3.13803 D59 -0.00108 -0.00052 0.00000 0.00008 0.00021 -0.00087 D60 0.00362 -0.00140 0.00000 -0.00465 -0.00477 -0.00115 D61 2.43889 0.00444 0.00000 0.02215 0.02290 2.46179 D62 3.13969 0.00023 0.00000 -0.00171 -0.00194 3.13774 D63 -0.70824 0.00607 0.00000 0.02509 0.02573 -0.68250 D64 0.00564 0.00319 0.00000 0.00856 0.00857 0.01421 D65 -3.13507 0.00786 0.00000 0.02066 0.02055 -3.11451 D66 -2.08988 -0.03468 0.00000 -0.09251 -0.09197 -2.18184 D67 1.05260 -0.03001 0.00000 -0.08040 -0.07998 0.97262 Item Value Threshold Converged? Maximum Force 0.114776 0.000450 NO RMS Force 0.025333 0.000300 NO Maximum Displacement 0.306198 0.001800 NO RMS Displacement 0.058034 0.001200 NO Predicted change in Energy=-7.410501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002353 -0.003453 -0.029121 2 6 0 -0.019411 0.005167 1.507710 3 6 0 1.159072 0.010604 2.285310 4 6 0 1.046106 0.015488 3.654660 5 6 0 2.160496 0.020369 4.445284 6 6 0 3.405521 0.020391 3.880151 7 6 0 3.527933 0.016141 2.519362 8 6 0 2.413854 0.011199 1.726091 9 1 0 2.570895 0.007056 0.643889 10 1 0 4.526310 0.016079 2.062297 11 1 0 4.301053 0.023794 4.515529 12 1 0 2.056823 0.023889 5.538228 13 1 0 0.064080 0.015240 4.143455 14 8 0 -1.134483 -0.002975 2.013447 15 6 0 0.703045 -1.228535 -0.574633 16 6 0 0.281186 -2.474637 -0.190322 17 6 0 0.885394 -3.594824 -0.681925 18 6 0 1.924710 -3.473980 -1.564796 19 6 0 2.364341 -2.229960 -1.971115 20 6 0 1.734473 -1.121311 -1.470438 21 1 0 2.060379 -0.126881 -1.807799 22 1 0 3.436708 -2.491980 -1.966122 23 1 0 2.412658 -4.376106 -1.956252 24 1 0 0.539277 -4.588306 -0.366079 25 1 0 -0.553684 -2.578872 0.515298 26 8 0 -1.357026 -0.011753 -0.481243 27 1 0 -1.071910 -0.018186 -1.630282 28 1 0 0.450182 0.941793 -0.402461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536949 0.000000 3 C 2.589535 1.411918 0.000000 4 C 3.830126 2.396837 1.374011 0.000000 5 C 4.969787 3.658083 2.380848 1.366374 0.000000 6 C 5.186191 4.166398 2.755022 2.370171 1.367283 7 C 4.354086 3.688796 2.380402 2.729170 2.362007 8 C 2.986476 2.443053 1.373756 2.364346 2.730986 9 H 2.659822 2.730545 2.165067 3.374877 3.823507 10 H 4.988306 4.579440 3.374620 3.827198 3.357934 11 H 6.258905 5.264384 3.853064 3.366875 2.141712 12 H 5.936019 4.533892 3.374553 2.137627 1.097856 13 H 4.173146 2.637086 2.156788 1.096948 2.118039 14 O 2.335338 1.224427 2.309651 2.729265 4.095274 15 C 1.515254 2.525889 3.150031 4.421787 5.374336 16 C 2.492616 3.020448 3.616056 4.644320 5.589786 17 C 3.756620 4.309654 4.677445 5.645011 6.401857 18 C 4.256340 5.032332 5.248985 6.339641 6.956086 19 C 3.785487 4.772870 4.958825 6.199122 6.802625 20 C 2.518644 3.635166 3.964588 5.294600 6.039925 21 H 2.726499 3.916065 4.193423 5.557650 6.255618 22 H 4.666035 5.499820 5.433712 6.602694 7.003338 23 H 5.354083 6.091761 6.229410 7.255059 7.769957 24 H 4.629015 4.992316 5.344528 6.133362 6.856927 25 H 2.689450 2.819147 3.573774 4.375571 5.437611 26 O 1.428154 2.396963 3.739660 4.783458 6.053484 27 H 1.925587 3.309878 4.506657 5.693657 6.882037 28 H 1.112502 2.178655 2.931510 4.203974 5.222531 6 7 8 9 10 6 C 0.000000 7 C 1.366290 0.000000 8 C 2.371384 1.367653 0.000000 9 H 3.342180 2.105565 1.093544 0.000000 10 H 2.135598 1.098028 2.139048 2.415701 0.000000 11 H 1.098042 2.140668 3.367885 4.240675 2.463564 12 H 2.137340 3.358240 3.828841 4.921291 4.263863 13 H 3.351803 3.825697 3.371217 4.304782 4.923689 14 O 4.908846 4.689823 3.559982 3.950394 5.661036 15 C 5.358012 4.370585 3.123642 2.549577 4.808307 16 C 5.705733 4.907926 3.794772 3.478143 5.412859 17 C 6.342977 5.501847 4.597623 4.191925 5.815982 18 C 6.637084 5.606391 4.818265 4.172943 5.666096 19 C 6.354955 5.153960 4.323722 3.447484 5.097765 20 C 5.720549 4.519823 3.458603 2.538344 4.644160 21 H 5.846697 4.571487 3.554207 2.507855 4.591175 22 H 6.363324 5.139899 4.576524 3.715774 4.868855 23 H 7.374182 6.369207 5.727835 5.098811 6.317242 24 H 6.891002 6.201513 5.389496 5.124925 6.556966 25 H 5.809794 5.235453 4.120773 4.057900 5.910441 26 O 6.457913 5.732995 4.369484 4.085932 6.409681 27 H 7.100263 6.195101 4.839075 4.294475 6.706443 28 H 5.284295 4.343551 3.041833 2.542834 4.852504 11 12 13 14 15 11 H 0.000000 12 H 2.466269 0.000000 13 H 4.253288 2.432383 0.000000 14 O 5.983828 4.754917 2.444140 0.000000 15 C 6.357967 6.385010 4.920936 3.402450 0.000000 16 C 6.674319 6.497062 5.002824 3.601365 1.370559 17 C 7.195461 7.290928 6.082057 4.924055 2.375729 18 C 7.406200 7.918680 6.944115 5.848962 2.741334 19 C 7.134901 7.846313 6.907973 5.751344 2.390171 20 C 6.612897 7.108923 5.966386 4.649628 1.370331 21 H 6.710276 7.347575 6.278761 4.982411 2.139321 22 H 7.006284 8.034237 7.415370 6.551940 3.317447 23 H 8.050411 8.697919 7.874399 6.889484 3.839121 24 H 7.697567 7.644353 6.461760 5.430366 3.370219 25 H 6.807657 6.230484 4.502729 3.035954 2.142599 26 O 7.548699 6.920236 4.838192 2.504612 2.394404 27 H 8.163424 7.821654 5.884524 3.644298 2.393700 28 H 6.313364 6.222188 4.655419 3.039796 2.191781 16 17 18 19 20 16 C 0.000000 17 C 1.364390 0.000000 18 C 2.364114 1.369029 0.000000 19 C 2.751477 2.390011 1.380564 0.000000 20 C 2.362675 2.731475 2.362233 1.369858 0.000000 21 H 3.360613 3.830772 3.358650 2.131198 1.099508 22 H 3.620924 3.061802 1.847032 1.103926 2.240991 23 H 3.358164 2.137018 1.097799 2.146742 3.360006 24 H 2.136609 1.098436 2.144311 3.386561 3.829903 25 H 1.098077 2.129894 3.357149 3.849527 3.362037 26 O 2.972233 4.231680 4.891921 4.581346 3.430305 27 H 3.152539 4.186020 4.574552 4.100722 3.019639 28 H 3.427179 4.566005 4.798365 4.023020 2.654502 21 22 23 24 25 21 H 0.000000 22 H 2.740992 0.000000 23 H 4.266386 2.144460 0.000000 24 H 4.929160 3.917886 2.466421 0.000000 25 H 4.271108 4.699812 4.258849 2.451370 0.000000 26 O 3.667651 5.597882 5.952625 4.955206 2.868545 27 H 3.139198 5.153647 5.589269 5.008006 3.380707 28 H 2.389514 4.811982 5.877553 5.530936 3.774269 26 27 28 26 O 0.000000 27 H 1.183902 0.000000 28 H 2.044861 2.178501 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.674404 1.383121 -0.799686 2 6 0 0.676438 1.432599 -0.068256 3 6 0 1.586421 0.353042 -0.069412 4 6 0 2.770212 0.487110 0.615109 5 6 0 3.679193 -0.532733 0.640619 6 6 0 3.419700 -1.702811 -0.017440 7 6 0 2.245507 -1.845271 -0.701344 8 6 0 1.334234 -0.825793 -0.728164 9 1 0 0.411457 -0.994926 -1.290050 10 1 0 2.033970 -2.783656 -1.230826 11 1 0 4.149960 -2.522554 0.003499 12 1 0 4.621296 -0.413289 1.191493 13 1 0 3.012607 1.410791 1.154882 14 8 0 0.904930 2.477575 0.527595 15 6 0 -1.555861 0.268619 -0.273459 16 6 0 -1.844168 0.214140 1.065325 17 6 0 -2.651590 -0.766823 1.562658 18 6 0 -3.176518 -1.707627 0.717921 19 6 0 -2.905077 -1.670886 -0.635197 20 6 0 -2.099618 -0.670070 -1.110714 21 1 0 -1.898534 -0.617195 -2.190385 22 1 0 -2.811255 -2.764588 -0.752094 23 1 0 -3.822596 -2.498807 1.120139 24 1 0 -2.875012 -0.800967 2.637590 25 1 0 -1.428781 0.967192 1.748069 26 8 0 -1.333210 2.632083 -0.585930 27 1 0 -2.291330 2.341574 -1.217780 28 1 0 -0.502360 1.299466 -1.895617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8314504 0.4140826 0.3251326 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1028.5957003718 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 3.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004701 0.000681 -0.004845 Ang= 0.78 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.752180330 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.11494700D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1170538496 words. Actual scratch disk usage= 1154660352 words. GetIJB would need an additional 55158740 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058656947D+00 E2= -0.2921559295D+00 alpha-beta T2 = 0.5427489715D+00 E2= -0.1561102793D+01 beta-beta T2 = 0.1058656947D+00 E2= -0.2921559295D+00 ANorm= 0.1324567990D+01 E2 = -0.2145414652D+01 EUMP2 = -0.68889759498215D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=8.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.79D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=8.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-05 Max=2.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.66D-05 Max=1.44D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.24D-06 Max=5.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.71D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.58D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.20D-08 Max=1.42D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.40D-09 Max=1.34D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-09 Max=6.53D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.23D-10 Max=2.44D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.04D-10 Max=7.20D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.65D-11 Max=1.53D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.53D-11 Max=6.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.009425371 0.003688048 -0.002341431 2 6 -0.045760050 -0.000636369 -0.040397566 3 6 0.021389539 -0.000190526 0.007649144 4 6 -0.029639721 -0.000016091 0.026236585 5 6 -0.004865154 0.000100206 0.034729892 6 6 0.031920261 -0.000075420 0.021783541 7 6 0.032978936 0.000347697 -0.014863637 8 6 0.012488146 0.001644277 -0.035061776 9 1 -0.004880463 0.000055633 0.005610929 10 1 -0.006577510 0.000035643 0.002108798 11 1 -0.005334794 -0.000065033 -0.003890146 12 1 -0.000102720 0.000024734 -0.006883401 13 1 0.003544131 -0.000000931 -0.008883225 14 8 -0.015479205 -0.000900780 0.013454602 15 6 -0.010400920 0.028897948 0.002649726 16 6 -0.030209914 -0.007010308 0.027871576 17 6 -0.017832893 -0.036940120 0.001829238 18 6 -0.010428894 -0.028944073 -0.008396187 19 6 0.042315455 -0.043328395 0.022323265 20 6 0.016442522 0.040635870 -0.015558606 21 1 0.001564576 -0.002985722 0.007255486 22 1 0.005739702 0.038623763 -0.038355677 23 1 0.001082469 0.005888140 0.005899325 24 1 0.001718886 0.006314659 -0.000942376 25 1 0.004927533 0.003124742 -0.002495963 26 8 0.024110958 -0.000093612 -0.096724614 27 1 -0.036071565 -0.000490035 0.090182577 28 1 0.007935316 -0.007703945 0.005209922 ------------------------------------------------------------------- Cartesian Forces: Max 0.096724614 RMS 0.023528393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.096211314 RMS 0.014916980 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.33D-02 DEPred=-7.41D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8997D-01 Trust test= 9.90D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.575 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.91618. Iteration 1 RMS(Cart)= 0.10926905 RMS(Int)= 0.01260936 Iteration 2 RMS(Cart)= 0.01264074 RMS(Int)= 0.00089586 Iteration 3 RMS(Cart)= 0.00019373 RMS(Int)= 0.00088887 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00088887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 0.00171 0.01415 0.00000 0.01415 2.91857 R2 2.86342 -0.00192 0.00229 0.00000 0.00229 2.86571 R3 2.69882 0.01342 0.05529 0.00000 0.05529 2.75411 R4 2.10232 -0.00507 -0.01548 0.00000 -0.01548 2.08685 R5 2.66814 0.05823 0.17922 0.00000 0.17922 2.84736 R6 2.31383 0.01966 0.04304 0.00000 0.04304 2.35688 R7 2.59650 0.03153 0.09798 0.00000 0.09801 2.69452 R8 2.59602 0.03245 0.10174 0.00000 0.10178 2.69780 R9 2.58207 0.02847 0.08542 0.00000 0.08541 2.66748 R10 2.07293 -0.00713 -0.02557 0.00000 -0.02557 2.04736 R11 2.58379 0.03279 0.09502 0.00000 0.09497 2.67876 R12 2.07465 -0.00684 -0.02269 0.00000 -0.02269 2.05196 R13 2.58191 0.03172 0.09101 0.00000 0.09097 2.67289 R14 2.07500 -0.00660 -0.02146 0.00000 -0.02146 2.05353 R15 2.58449 0.02979 0.08924 0.00000 0.08925 2.67374 R16 2.07497 -0.00686 -0.02243 0.00000 -0.02243 2.05255 R17 2.06650 -0.00625 -0.02574 0.00000 -0.02574 2.04076 R18 2.58998 0.03139 0.09153 0.00000 0.09125 2.68123 R19 2.58955 0.02930 0.09101 0.00000 0.09107 2.68062 R20 2.57832 0.02910 0.08098 0.00000 0.08064 2.65896 R21 2.07507 -0.00565 -0.01768 0.00000 -0.01768 2.05739 R22 2.58709 0.03180 0.10004 0.00000 0.10001 2.68710 R23 2.07574 -0.00652 -0.01990 0.00000 -0.01990 2.05584 R24 2.60889 0.04357 0.14182 0.00000 0.14210 2.75099 R25 2.07454 -0.00646 -0.02189 0.00000 -0.02189 2.05265 R26 2.58866 0.03500 0.10041 0.00000 0.10071 2.68937 R27 2.08612 -0.00377 -0.00002 0.00000 -0.00002 2.08610 R28 2.07777 -0.00446 -0.01311 0.00000 -0.01311 2.06466 R29 2.23725 -0.09621 -0.30325 0.00000 -0.30325 1.93400 A1 1.94947 0.00267 0.01626 0.00000 0.01657 1.96604 A2 1.88185 -0.00945 -0.05412 0.00000 -0.05394 1.82790 A3 1.91273 0.00015 -0.00216 0.00000 -0.00172 1.91101 A4 1.89960 0.00556 0.02525 0.00000 0.02536 1.92495 A5 1.95710 -0.00512 -0.02507 0.00000 -0.02551 1.93159 A6 1.85932 0.00617 0.03951 0.00000 0.03946 1.89879 A7 2.14296 -0.00757 -0.00700 0.00000 -0.00700 2.13596 A8 2.00764 0.01054 0.00735 0.00000 0.00735 2.01499 A9 2.13255 -0.00297 -0.00032 0.00000 -0.00033 2.13222 A10 2.07175 -0.00336 -0.00956 0.00000 -0.00961 2.06214 A11 2.13909 0.00331 0.02287 0.00000 0.02282 2.16191 A12 2.07235 0.00006 -0.01331 0.00000 -0.01323 2.05912 A13 2.10555 0.00020 0.00705 0.00000 0.00707 2.11262 A14 2.11494 -0.00671 -0.03264 0.00000 -0.03266 2.08228 A15 2.06270 0.00651 0.02560 0.00000 0.02558 2.08828 A16 2.09843 0.00011 0.00151 0.00000 0.00145 2.09989 A17 2.09328 -0.00084 -0.00419 0.00000 -0.00416 2.08912 A18 2.09147 0.00072 0.00268 0.00000 0.00271 2.09418 A19 2.08661 -0.00013 -0.00213 0.00000 -0.00222 2.08439 A20 2.09841 0.00016 0.00175 0.00000 0.00179 2.10020 A21 2.09816 -0.00002 0.00039 0.00000 0.00043 2.09859 A22 2.09985 -0.00017 -0.00077 0.00000 -0.00079 2.09906 A23 2.08984 0.00094 0.00348 0.00000 0.00349 2.09333 A24 2.09350 -0.00077 -0.00271 0.00000 -0.00270 2.09080 A25 2.10358 -0.00007 0.00765 0.00000 0.00771 2.11129 A26 2.13414 -0.00413 -0.01991 0.00000 -0.01994 2.11420 A27 2.04546 0.00419 0.01227 0.00000 0.01224 2.05770 A28 2.08385 -0.00561 -0.02605 0.00000 -0.02594 2.05791 A29 2.12056 0.00030 0.00379 0.00000 0.00388 2.12444 A30 2.07844 0.00526 0.02195 0.00000 0.02161 2.10005 A31 2.10496 -0.00264 -0.01140 0.00000 -0.01211 2.09286 A32 2.09499 -0.00136 -0.00498 0.00000 -0.00466 2.09033 A33 2.08322 0.00399 0.01636 0.00000 0.01668 2.09990 A34 2.08987 -0.00138 -0.00963 0.00000 -0.01005 2.07982 A35 2.09373 -0.00030 -0.00300 0.00000 -0.00282 2.09091 A36 2.09958 0.00168 0.01262 0.00000 0.01278 2.11236 A37 2.10725 0.00719 0.03742 0.00000 0.03762 2.14487 A38 2.08846 -0.00273 -0.01779 0.00000 -0.01790 2.07056 A39 2.08748 -0.00446 -0.01960 0.00000 -0.01972 2.06775 A40 2.06608 -0.01155 -0.05535 0.00000 -0.05450 2.01158 A41 1.66507 0.03763 0.19182 0.00000 0.19372 1.85878 A42 2.26153 -0.01518 -0.06154 0.00000 -0.06629 2.19524 A43 2.11963 0.00310 0.01693 0.00000 0.01709 2.13672 A44 2.08800 -0.00362 -0.01653 0.00000 -0.01672 2.07128 A45 2.07549 0.00048 -0.00054 0.00000 -0.00082 2.07467 A46 1.64973 0.02975 0.15206 0.00000 0.15206 1.80179 D1 1.05198 -0.00045 0.00784 0.00000 0.00788 1.05986 D2 -2.08062 -0.00077 0.00447 0.00000 0.00451 -2.07611 D3 3.13826 0.00193 0.01420 0.00000 0.01396 -3.13097 D4 0.00566 0.00162 0.01084 0.00000 0.01059 0.01624 D5 -1.12778 0.00414 0.03015 0.00000 0.03036 -1.09742 D6 2.02280 0.00383 0.02678 0.00000 0.02699 2.04979 D7 0.96620 -0.00106 -0.00843 0.00000 -0.00874 0.95747 D8 -2.20342 -0.00315 -0.02339 0.00000 -0.02301 -2.22643 D9 -1.10957 0.00543 0.03230 0.00000 0.03170 -1.07787 D10 2.00400 0.00333 0.01734 0.00000 0.01742 2.02142 D11 3.12106 -0.00267 -0.01766 0.00000 -0.01778 3.10328 D12 -0.04856 -0.00477 -0.03262 0.00000 -0.03205 -0.08061 D13 -3.14062 -0.00004 0.00185 0.00000 0.00157 -3.13905 D14 -1.02299 0.00080 0.00441 0.00000 0.00355 -1.01944 D15 1.09059 0.00134 0.01044 0.00000 0.01158 1.10217 D16 -3.13935 0.00065 0.00668 0.00000 0.00666 -3.13268 D17 0.00225 0.00133 0.01241 0.00000 0.01244 0.01469 D18 -0.00738 0.00105 0.01033 0.00000 0.01029 0.00291 D19 3.13421 0.00173 0.01605 0.00000 0.01607 -3.13290 D20 3.14120 0.00031 0.00226 0.00000 0.00216 -3.13983 D21 -0.00003 0.00037 0.00301 0.00000 0.00292 0.00289 D22 -0.00040 -0.00034 -0.00330 0.00000 -0.00327 -0.00367 D23 3.14156 -0.00028 -0.00255 0.00000 -0.00252 3.13904 D24 -3.14124 -0.00041 -0.00304 0.00000 -0.00310 3.13885 D25 -0.00046 -0.00036 -0.00117 0.00000 -0.00123 -0.00170 D26 0.00035 0.00027 0.00269 0.00000 0.00267 0.00302 D27 3.14113 0.00032 0.00456 0.00000 0.00454 -3.13752 D28 -0.00005 0.00016 0.00144 0.00000 0.00144 0.00139 D29 -3.14122 0.00009 0.00092 0.00000 0.00093 -3.14029 D30 3.14119 0.00010 0.00071 0.00000 0.00067 -3.14133 D31 0.00002 0.00003 0.00019 0.00000 0.00016 0.00018 D32 0.00054 0.00011 0.00107 0.00000 0.00109 0.00163 D33 -3.14104 -0.00003 -0.00041 0.00000 -0.00040 -3.14145 D34 -3.14147 0.00017 0.00159 0.00000 0.00159 -3.13988 D35 0.00013 0.00004 0.00011 0.00000 0.00010 0.00023 D36 -0.00058 -0.00018 -0.00168 0.00000 -0.00168 -0.00226 D37 -3.14152 -0.00016 -0.00192 0.00000 -0.00194 3.13972 D38 3.14100 -0.00005 -0.00020 0.00000 -0.00019 3.14081 D39 0.00006 -0.00002 -0.00044 0.00000 -0.00045 -0.00039 D40 0.00014 -0.00001 -0.00021 0.00000 -0.00023 -0.00010 D41 -3.14068 -0.00005 -0.00196 0.00000 -0.00202 3.14048 D42 3.14107 -0.00003 0.00003 0.00000 0.00003 3.14110 D43 0.00026 -0.00008 -0.00172 0.00000 -0.00176 -0.00151 D44 3.12423 -0.00329 -0.02318 0.00000 -0.02329 3.10094 D45 -0.01166 -0.00201 -0.01421 0.00000 -0.01418 -0.02584 D46 0.00999 -0.00118 -0.00839 0.00000 -0.00895 0.00104 D47 -3.12591 0.00011 0.00058 0.00000 0.00016 -3.12575 D48 -3.13231 0.00087 0.00743 0.00000 0.00732 -3.12500 D49 -0.00368 -0.00316 -0.01568 0.00000 -0.01464 -0.01832 D50 -0.01866 -0.00138 -0.00802 0.00000 -0.00805 -0.02671 D51 3.10997 -0.00541 -0.03114 0.00000 -0.03001 3.07996 D52 0.00270 0.00269 0.01556 0.00000 0.01512 0.01782 D53 3.14070 0.00034 0.00314 0.00000 0.00380 -3.13869 D54 3.13864 0.00140 0.00664 0.00000 0.00589 -3.13866 D55 -0.00655 -0.00095 -0.00578 0.00000 -0.00543 -0.01199 D56 -0.00718 -0.00174 -0.00660 0.00000 -0.00555 -0.01272 D57 3.13711 -0.00268 -0.01202 0.00000 -0.01021 3.12690 D58 3.13803 0.00062 0.00584 0.00000 0.00596 -3.13920 D59 -0.00087 -0.00032 0.00041 0.00000 0.00129 0.00042 D60 -0.00115 -0.00066 -0.00915 0.00000 -0.00989 -0.01104 D61 2.46179 0.00537 0.04388 0.00000 0.04886 2.51065 D62 3.13774 0.00028 -0.00372 0.00000 -0.00523 3.13252 D63 -0.68250 0.00631 0.04931 0.00000 0.05352 -0.62898 D64 0.01421 0.00219 0.01642 0.00000 0.01639 0.03060 D65 -3.11451 0.00622 0.03938 0.00000 0.03851 -3.07601 D66 -2.18184 -0.03048 -0.17622 0.00000 -0.17234 -2.35418 D67 0.97262 -0.02645 -0.15326 0.00000 -0.15023 0.82239 Item Value Threshold Converged? Maximum Force 0.096211 0.000450 NO RMS Force 0.014917 0.000300 NO Maximum Displacement 0.513250 0.001800 NO RMS Displacement 0.110047 0.001200 NO Predicted change in Energy=-4.586074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006234 -0.013118 -0.086630 2 6 0 -0.055854 0.013085 1.456789 3 6 0 1.190018 0.030992 2.304023 4 6 0 1.039287 0.043571 3.721854 5 6 0 2.164893 0.062718 4.573423 6 6 0 3.473761 0.071518 4.029178 7 6 0 3.642513 0.062949 2.624877 8 6 0 2.514401 0.042975 1.771149 9 1 0 2.687451 0.038071 0.705191 10 1 0 4.641622 0.071349 2.198901 11 1 0 4.340509 0.086122 4.684477 12 1 0 2.024779 0.070796 5.650163 13 1 0 0.043817 0.037248 4.149396 14 8 0 -1.198627 0.012121 1.956377 15 6 0 0.699920 -1.241387 -0.627351 16 6 0 0.231761 -2.514148 -0.210186 17 6 0 0.824082 -3.682557 -0.723803 18 6 0 1.903633 -3.566168 -1.641937 19 6 0 2.422382 -2.283193 -2.093726 20 6 0 1.762485 -1.140049 -1.561637 21 1 0 2.062756 -0.148496 -1.908587 22 1 0 3.514138 -2.406584 -2.200845 23 1 0 2.363559 -4.473695 -2.022362 24 1 0 0.461888 -4.657524 -0.404755 25 1 0 -0.594120 -2.581465 0.496004 26 8 0 -1.403064 -0.009103 -0.502446 27 1 0 -1.343510 -0.029185 -1.523945 28 1 0 0.477384 0.908607 -0.455466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544439 0.000000 3 C 2.673609 1.506758 0.000000 4 C 3.949795 2.516104 1.425876 0.000000 5 C 5.141561 3.827217 2.470135 1.411569 0.000000 6 C 5.390492 4.367926 2.862392 2.453954 1.417538 7 C 4.546582 3.878767 2.473601 2.824981 2.445443 8 C 3.131787 2.589580 1.427616 2.445652 2.824055 9 H 2.808120 2.844511 2.190575 3.437547 3.903447 10 H 5.180092 4.756091 3.453440 3.911135 3.431125 11 H 6.455036 5.454476 3.949075 3.438971 2.178574 12 H 6.086284 4.681533 3.448923 2.165713 1.085848 13 H 4.236621 2.694559 2.172376 1.083417 2.163194 14 O 2.365654 1.247205 2.413884 2.850641 4.262013 15 C 1.516468 2.547260 3.232970 4.547733 5.558318 16 C 2.515365 3.041124 3.703679 4.759723 5.767163 17 C 3.815782 4.380302 4.805422 5.804672 6.624611 18 C 4.323278 5.123743 5.386966 6.522849 7.201929 19 C 3.883278 4.901092 5.119996 6.414651 7.072516 20 C 2.563979 3.707691 4.079508 5.462532 6.264787 21 H 2.760177 3.979997 4.305807 5.725928 6.486255 22 H 4.753062 5.654903 5.624690 6.870699 7.335437 23 H 5.409226 6.171649 6.355077 7.426669 8.007678 24 H 4.678765 5.054502 5.463500 6.281925 7.068464 25 H 2.698421 2.818604 3.643763 4.468214 5.588310 26 O 1.457413 2.377829 3.821249 4.879812 6.204831 27 H 1.963272 3.247248 4.590830 5.762067 7.035285 28 H 1.104311 2.177847 2.982085 4.302792 5.371493 6 7 8 9 10 6 C 0.000000 7 C 1.414430 0.000000 8 C 2.453545 1.414881 0.000000 9 H 3.415888 2.144285 1.079924 0.000000 10 H 2.171132 1.086161 2.169988 2.459890 0.000000 11 H 1.086684 2.174784 3.438606 4.309249 2.503792 12 H 2.174198 3.430667 3.909892 4.989284 4.331175 13 H 3.432220 3.908379 3.429267 4.341814 4.994537 14 O 5.111872 4.887342 3.717773 4.082614 5.845582 15 C 5.576843 4.575711 3.270280 2.713478 5.024738 16 C 5.930299 5.129546 3.959169 3.658162 5.651139 17 C 6.610954 5.760731 4.791822 4.399686 6.099805 18 C 6.918064 5.865142 5.004808 4.371947 5.956522 19 C 6.643795 5.409095 4.511849 3.645883 5.375457 20 C 5.971062 4.744324 3.615576 2.716991 4.888616 21 H 6.107078 4.805480 3.712291 2.693861 4.854929 22 H 6.704910 5.422423 4.772478 3.886489 5.173890 23 H 7.649356 6.619191 5.900321 5.282091 6.608030 24 H 7.148076 6.448093 5.571540 5.313541 6.827257 25 H 6.005772 5.429004 4.263400 4.204097 6.111487 26 O 6.657743 5.936597 4.529732 4.265317 6.621327 27 H 7.352103 6.487036 5.074083 4.606757 7.049219 28 H 5.458115 4.496853 3.139517 2.643738 5.008746 11 12 13 14 15 11 H 0.000000 12 H 2.509061 0.000000 13 H 4.330157 2.485486 0.000000 14 O 6.174952 4.902841 2.520641 0.000000 15 C 6.575081 6.548608 4.988255 3.442588 0.000000 16 C 6.899344 6.651357 5.054790 3.622436 1.418845 17 C 7.471124 7.493783 6.180116 4.992531 2.446228 18 C 7.700720 8.149657 7.069870 5.947775 2.807653 19 C 7.432153 8.103528 7.072382 5.897754 2.490480 20 C 6.867579 7.317446 6.079124 4.740475 1.418522 21 H 6.979377 7.562026 6.388253 5.059681 2.166403 22 H 7.369134 8.366238 7.638128 6.733705 3.428322 23 H 8.347571 8.923834 7.988768 6.974387 3.893786 24 H 7.965310 7.839750 6.554080 5.489794 3.431647 25 H 7.000706 6.360698 4.540033 3.037237 2.175379 26 O 7.739630 7.043514 4.871883 2.467399 2.440629 27 H 8.418187 7.926108 5.840881 3.483581 2.539472 28 H 6.482224 6.354138 4.706591 3.070779 2.168303 16 17 18 19 20 16 C 0.000000 17 C 1.407063 0.000000 18 C 2.439633 1.421951 0.000000 19 C 2.898255 2.527740 1.455761 0.000000 20 C 2.461237 2.836708 2.431548 1.423151 0.000000 21 H 3.439974 3.927800 3.431750 2.172680 1.092573 22 H 3.840350 3.323576 2.061732 1.103916 2.254104 23 H 3.415899 2.163826 1.086214 2.192453 3.418589 24 H 2.164457 1.087905 2.190960 3.511924 3.924609 25 H 1.088722 2.170629 3.432083 3.986847 3.444583 26 O 3.005549 4.301563 4.988527 4.726277 3.524433 27 H 3.222186 4.322708 4.802927 4.425736 3.298885 28 H 3.440312 4.612048 4.844121 4.080992 2.659340 21 22 23 24 25 21 H 0.000000 22 H 2.700164 0.000000 23 H 4.337139 2.372474 0.000000 24 H 5.015539 4.196296 2.503358 0.000000 25 H 4.331326 4.917454 4.320945 2.497307 0.000000 26 O 3.742803 5.728120 6.035742 5.009532 2.875472 27 H 3.429990 5.450409 5.808997 5.092501 3.340046 28 H 2.396338 4.822729 5.914558 5.566383 3.772799 26 27 28 26 O 0.000000 27 H 1.023431 0.000000 28 H 2.092961 2.310142 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.741132 1.365462 -0.836760 2 6 0 0.613036 1.479763 -0.102965 3 6 0 1.618093 0.357337 -0.084478 4 6 0 2.835576 0.556184 0.630586 5 6 0 3.820397 -0.453553 0.686161 6 6 0 3.614653 -1.690810 0.025648 7 6 0 2.414459 -1.904491 -0.691630 8 6 0 1.426874 -0.892800 -0.746809 9 1 0 0.525732 -1.096316 -1.306059 10 1 0 2.248907 -2.848731 -1.202267 11 1 0 4.372550 -2.468403 0.068349 12 1 0 4.739103 -0.279176 1.238099 13 1 0 3.004150 1.497840 1.139170 14 8 0 0.816994 2.563364 0.479899 15 6 0 -1.606027 0.243859 -0.294876 16 6 0 -1.890656 0.236954 1.095110 17 6 0 -2.728972 -0.755948 1.634739 18 6 0 -3.262429 -1.754894 0.774812 19 6 0 -2.993361 -1.792766 -0.655365 20 6 0 -2.163674 -0.745300 -1.145052 21 1 0 -1.974348 -0.680690 -2.219155 22 1 0 -2.917914 -2.858769 -0.932089 23 1 0 -3.897369 -2.525266 1.202877 24 1 0 -2.948182 -0.757927 2.700328 25 1 0 -1.469754 1.009149 1.736881 26 8 0 -1.389324 2.652860 -0.621103 27 1 0 -2.281304 2.551326 -1.112503 28 1 0 -0.563949 1.233191 -1.918709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7897574 0.3864358 0.3050826 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1000.2152608959 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 5.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.009304 0.001254 -0.008166 Ang= 1.43 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.799583847 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1150657144 words. Actual scratch disk usage= 1134684792 words. GetIJB would need an additional 55128158 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1083501028D+00 E2= -0.2909495541D+00 alpha-beta T2 = 0.5582278130D+00 E2= -0.1566569640D+01 beta-beta T2 = 0.1083501028D+00 E2= -0.2909495541D+00 ANorm= 0.1332264245D+01 E2 = -0.2148468748D+01 EUMP2 = -0.68894805259479D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=6.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.43D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=8.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.54D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.17D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.84D-06 Max=5.92D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.57D-06 Max=3.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.97D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-07 Max=5.70D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.61D-08 Max=1.72D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-08 Max=7.16D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.56D-09 Max=2.40D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.39D-09 Max=1.25D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.22D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.23D-10 Max=9.62D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.68D-10 Max=4.68D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.06D-11 Max=1.78D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.16D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.009235726 -0.000855195 -0.005887252 2 6 -0.024674685 -0.000947628 0.004283882 3 6 0.013924430 0.000117374 0.008004678 4 6 0.013636311 -0.000067767 -0.006539505 5 6 0.003641825 -0.000194203 -0.020022236 6 6 -0.015331214 -0.000269732 -0.010790653 7 6 -0.018864795 0.000112005 0.008892622 8 6 -0.004021356 0.001304458 0.016022855 9 1 -0.001732379 -0.000837967 -0.004871715 10 1 0.000159707 -0.000008529 -0.000833563 11 1 0.000176750 -0.000049581 0.000279270 12 1 -0.000407576 0.000033637 0.000670574 13 1 -0.003169092 -0.000040986 -0.001424675 14 8 0.028638900 -0.000742601 0.002086370 15 6 0.001459297 -0.009513713 -0.008879840 16 6 0.011222570 0.000650135 -0.008467131 17 6 0.006975949 0.017817544 -0.016370743 18 6 -0.008466193 0.021751094 0.002312796 19 6 -0.014777829 -0.042652899 0.060355471 20 6 0.002553186 -0.004212789 -0.002040100 21 1 0.003025201 0.000176426 0.005464764 22 1 -0.009789743 0.019584034 -0.027888533 23 1 0.003774098 -0.000784990 0.002081975 24 1 0.001267967 -0.000083050 -0.001181941 25 1 0.000817833 0.001740095 0.000631512 26 8 0.019296014 0.000027677 -0.035842967 27 1 -0.003340035 -0.000086429 0.037590551 28 1 0.003240586 -0.001966418 0.002363536 ------------------------------------------------------------------- Cartesian Forces: Max 0.060355471 RMS 0.013479813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037712266 RMS 0.008486555 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00573 0.01303 0.01521 0.01929 Eigenvalues --- 0.02587 0.02735 0.02805 0.02819 0.02819 Eigenvalues --- 0.02825 0.02833 0.02838 0.02840 0.02849 Eigenvalues --- 0.02854 0.02857 0.02859 0.02860 0.02862 Eigenvalues --- 0.02865 0.02868 0.03883 0.05570 0.06473 Eigenvalues --- 0.08539 0.12821 0.15953 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16140 0.18217 0.19589 0.20088 Eigenvalues --- 0.22000 0.22000 0.22010 0.22392 0.23464 Eigenvalues --- 0.23578 0.24917 0.24990 0.25000 0.25233 Eigenvalues --- 0.29158 0.30891 0.31887 0.33158 0.33223 Eigenvalues --- 0.33235 0.33245 0.33250 0.33257 0.33323 Eigenvalues --- 0.33343 0.33369 0.33662 0.43755 0.48801 Eigenvalues --- 0.50408 0.50474 0.50739 0.51122 0.55940 Eigenvalues --- 0.56053 0.56402 0.56499 0.56592 0.56826 Eigenvalues --- 0.56887 0.57174 0.99068 RFO step: Lambda=-3.46894803D-02 EMin= 3.29316118D-03 Quartic linear search produced a step of -0.06037. Iteration 1 RMS(Cart)= 0.07821206 RMS(Int)= 0.00523330 Iteration 2 RMS(Cart)= 0.00565983 RMS(Int)= 0.00177105 Iteration 3 RMS(Cart)= 0.00006914 RMS(Int)= 0.00176923 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00176923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91857 -0.00401 -0.00085 -0.01074 -0.01160 2.90697 R2 2.86571 -0.00667 -0.00014 -0.01799 -0.01812 2.84759 R3 2.75411 -0.01579 -0.00334 -0.02825 -0.03159 2.72252 R4 2.08685 -0.00101 0.00093 -0.00372 -0.00279 2.08406 R5 2.84736 -0.01588 -0.01082 -0.01850 -0.02932 2.81804 R6 2.35688 -0.02540 -0.00260 -0.02119 -0.02379 2.33309 R7 2.69452 -0.02110 -0.00592 -0.02871 -0.03460 2.65992 R8 2.69780 -0.02248 -0.00614 -0.03057 -0.03669 2.66111 R9 2.66748 -0.01880 -0.00516 -0.02494 -0.03009 2.63739 R10 2.04736 0.00235 0.00154 0.00424 0.00578 2.05314 R11 2.67876 -0.01751 -0.00573 -0.02215 -0.02791 2.65085 R12 2.05196 0.00072 0.00137 0.00029 0.00166 2.05361 R13 2.67289 -0.01636 -0.00549 -0.02055 -0.02607 2.64681 R14 2.05353 0.00031 0.00130 -0.00067 0.00063 2.05416 R15 2.67374 -0.01878 -0.00539 -0.02478 -0.03017 2.64357 R16 2.05255 0.00047 0.00135 -0.00032 0.00103 2.05358 R17 2.04076 0.00453 0.00155 0.00972 0.01128 2.05204 R18 2.68123 -0.01642 -0.00551 -0.01886 -0.02527 2.65596 R19 2.68062 -0.02115 -0.00550 -0.02816 -0.03359 2.64703 R20 2.65896 -0.01263 -0.00487 -0.01366 -0.01953 2.63943 R21 2.05739 -0.00032 0.00107 -0.00200 -0.00093 2.05646 R22 2.68710 -0.02352 -0.00604 -0.03205 -0.03811 2.64899 R23 2.05584 -0.00069 0.00120 -0.00312 -0.00192 2.05392 R24 2.75099 -0.03181 -0.00858 -0.04502 -0.05269 2.69830 R25 2.05265 0.00152 0.00132 0.00234 0.00366 2.05631 R26 2.68937 -0.01694 -0.00608 -0.02313 -0.02828 2.66108 R27 2.08610 -0.00916 0.00000 -0.02338 -0.02338 2.06272 R28 2.06466 -0.00074 0.00079 -0.00279 -0.00200 2.06266 R29 1.93400 -0.03771 0.01831 -0.17791 -0.15960 1.77440 A1 1.96604 -0.00494 -0.00100 -0.02136 -0.02258 1.94346 A2 1.82790 0.00492 0.00326 0.02048 0.02380 1.85170 A3 1.91101 -0.00064 0.00010 -0.01123 -0.01161 1.89940 A4 1.92495 0.00008 -0.00153 0.00659 0.00523 1.93018 A5 1.93159 0.00044 0.00154 -0.01022 -0.00904 1.92255 A6 1.89879 0.00048 -0.00238 0.01863 0.01630 1.91508 A7 2.13596 -0.01490 0.00042 -0.04943 -0.04901 2.08695 A8 2.01499 0.02320 -0.00044 0.07657 0.07613 2.09111 A9 2.13222 -0.00830 0.00002 -0.02714 -0.02712 2.10510 A10 2.06214 -0.00337 0.00058 -0.01142 -0.01087 2.05128 A11 2.16191 -0.00422 -0.00138 -0.01230 -0.01371 2.14820 A12 2.05912 0.00759 0.00080 0.02369 0.02455 2.08367 A13 2.11262 -0.00361 -0.00043 -0.01275 -0.01315 2.09947 A14 2.08228 -0.00082 0.00197 -0.00863 -0.00668 2.07561 A15 2.08828 0.00443 -0.00154 0.02138 0.01983 2.10811 A16 2.09989 -0.00063 -0.00009 -0.00130 -0.00141 2.09847 A17 2.08912 -0.00001 0.00025 -0.00120 -0.00093 2.08819 A18 2.09418 0.00064 -0.00016 0.00249 0.00234 2.09653 A19 2.08439 0.00086 0.00013 0.00440 0.00448 2.08887 A20 2.10020 -0.00055 -0.00011 -0.00271 -0.00279 2.09741 A21 2.09859 -0.00031 -0.00003 -0.00169 -0.00168 2.09691 A22 2.09906 0.00026 0.00005 0.00178 0.00180 2.10086 A23 2.09333 0.00060 -0.00021 0.00282 0.00263 2.09595 A24 2.09080 -0.00085 0.00016 -0.00461 -0.00443 2.08637 A25 2.11129 -0.00446 -0.00047 -0.01583 -0.01627 2.09502 A26 2.11420 -0.00032 0.00120 -0.00572 -0.00453 2.10967 A27 2.05770 0.00478 -0.00074 0.02155 0.02079 2.07849 A28 2.05791 0.00286 0.00157 0.00608 0.00758 2.06549 A29 2.12444 -0.00109 -0.00023 -0.00492 -0.00526 2.11918 A30 2.10005 -0.00180 -0.00130 -0.00144 -0.00256 2.09750 A31 2.09286 -0.00125 0.00073 0.00118 0.00103 2.09389 A32 2.09033 -0.00115 0.00028 -0.00999 -0.00928 2.08105 A33 2.09990 0.00239 -0.00101 0.00870 0.00811 2.10802 A34 2.07982 0.00211 0.00061 0.00685 0.00757 2.08738 A35 2.09091 0.00057 0.00017 0.00366 0.00379 2.09471 A36 2.11236 -0.00270 -0.00077 -0.01063 -0.01148 2.10088 A37 2.14487 -0.00387 -0.00227 -0.02165 -0.02202 2.12286 A38 2.07056 0.00279 0.00108 0.01523 0.01523 2.08578 A39 2.06775 0.00108 0.00119 0.00645 0.00665 2.07440 A40 2.01158 0.00839 0.00329 0.03404 0.03401 2.04558 A41 1.85878 0.01358 -0.01169 0.13751 0.12049 1.97927 A42 2.19524 -0.01153 0.00400 -0.03152 -0.04035 2.15489 A43 2.13672 -0.00363 -0.00103 -0.01907 -0.01821 2.11852 A44 2.07128 0.00034 0.00101 0.00177 0.00181 2.07309 A45 2.07467 0.00321 0.00005 0.01634 0.01515 2.08981 A46 1.80179 0.00221 -0.00918 0.02312 0.01394 1.81573 D1 1.05986 -0.00057 -0.00048 0.00738 0.00708 1.06694 D2 -2.07611 -0.00050 -0.00027 0.00733 0.00723 -2.06888 D3 -3.13097 -0.00005 -0.00084 0.01672 0.01585 -3.11512 D4 0.01624 0.00002 -0.00064 0.01667 0.01601 0.03225 D5 -1.09742 0.00280 -0.00183 0.04385 0.04186 -1.05556 D6 2.04979 0.00287 -0.00163 0.04379 0.04202 2.09180 D7 0.95747 0.00280 0.00053 0.02051 0.02059 0.97806 D8 -2.22643 0.00198 0.00139 0.01283 0.01446 -2.21197 D9 -1.07787 -0.00033 -0.00191 0.00392 0.00168 -1.07619 D10 2.02142 -0.00114 -0.00105 -0.00376 -0.00446 2.01696 D11 3.10328 -0.00127 0.00107 -0.01706 -0.01624 3.08704 D12 -0.08061 -0.00208 0.00194 -0.02474 -0.02238 -0.10299 D13 -3.13905 0.00217 -0.00009 0.01617 0.01615 -3.12290 D14 -1.01944 -0.00075 -0.00021 0.00639 0.00626 -1.01318 D15 1.10217 0.00015 -0.00070 0.00986 0.00900 1.11118 D16 -3.13268 -0.00001 -0.00040 0.00114 0.00076 -3.13192 D17 0.01469 0.00020 -0.00075 0.00555 0.00477 0.01946 D18 0.00291 0.00002 -0.00062 0.00152 0.00094 0.00385 D19 -3.13290 0.00023 -0.00097 0.00593 0.00494 -3.12796 D20 -3.13983 0.00020 -0.00013 0.00330 0.00320 -3.13663 D21 0.00289 0.00016 -0.00018 0.00287 0.00272 0.00561 D22 -0.00367 -0.00004 0.00020 -0.00096 -0.00078 -0.00445 D23 3.13904 -0.00008 0.00015 -0.00139 -0.00125 3.13780 D24 3.13885 -0.00024 0.00019 -0.00412 -0.00395 3.13490 D25 -0.00170 -0.00055 0.00007 -0.00837 -0.00828 -0.00997 D26 0.00302 0.00000 -0.00016 0.00039 0.00024 0.00326 D27 -3.13752 -0.00030 -0.00027 -0.00386 -0.00409 3.14157 D28 0.00139 0.00003 -0.00009 0.00072 0.00063 0.00202 D29 -3.14029 0.00000 -0.00006 0.00012 0.00006 -3.14023 D30 -3.14133 0.00006 -0.00004 0.00113 0.00109 -3.14023 D31 0.00018 0.00003 -0.00001 0.00053 0.00053 0.00071 D32 0.00163 -0.00001 -0.00007 0.00005 -0.00002 0.00161 D33 -3.14145 0.00003 0.00002 0.00034 0.00036 -3.14108 D34 -3.13988 0.00002 -0.00010 0.00065 0.00055 -3.13932 D35 0.00023 0.00006 -0.00001 0.00094 0.00093 0.00117 D36 -0.00226 -0.00002 0.00010 -0.00063 -0.00053 -0.00279 D37 3.13972 0.00009 0.00012 0.00099 0.00112 3.14084 D38 3.14081 -0.00006 0.00001 -0.00091 -0.00090 3.13990 D39 -0.00039 0.00005 0.00003 0.00071 0.00074 0.00035 D40 -0.00010 0.00004 0.00001 0.00043 0.00044 0.00034 D41 3.14048 0.00033 0.00012 0.00452 0.00467 -3.13803 D42 3.14110 -0.00008 0.00000 -0.00119 -0.00120 3.13990 D43 -0.00151 0.00021 0.00011 0.00291 0.00304 0.00153 D44 3.10094 -0.00170 0.00141 -0.02266 -0.02123 3.07971 D45 -0.02584 -0.00095 0.00086 -0.01398 -0.01283 -0.03867 D46 0.00104 -0.00091 0.00054 -0.01500 -0.01510 -0.01406 D47 -3.12575 -0.00016 -0.00001 -0.00632 -0.00670 -3.13245 D48 -3.12500 0.00055 -0.00044 0.01636 0.01573 -3.10926 D49 -0.01832 -0.00192 0.00088 -0.01580 -0.01343 -0.03175 D50 -0.02671 -0.00017 0.00049 0.00868 0.00973 -0.01699 D51 3.07996 -0.00265 0.00181 -0.02349 -0.01944 3.06052 D52 0.01782 0.00167 -0.00091 0.01825 0.01692 0.03474 D53 -3.13869 0.00057 -0.00023 0.00877 0.00958 -3.12911 D54 -3.13866 0.00089 -0.00036 0.00937 0.00823 -3.13042 D55 -0.01199 -0.00021 0.00033 -0.00012 0.00089 -0.01109 D56 -0.01272 -0.00123 0.00033 -0.01489 -0.01275 -0.02547 D57 3.12690 -0.00073 0.00062 0.00397 0.00762 3.13452 D58 -3.13920 -0.00014 -0.00036 -0.00541 -0.00552 3.13846 D59 0.00042 0.00036 -0.00008 0.01345 0.01485 0.01527 D60 -0.01104 -0.00001 0.00060 0.00750 0.00639 -0.00465 D61 2.51065 0.00791 -0.00295 0.16532 0.17088 2.68153 D62 3.13252 -0.00052 0.00032 -0.01134 -0.01385 3.11866 D63 -0.62898 0.00741 -0.00323 0.14648 0.15064 -0.47835 D64 0.03060 0.00077 -0.00099 -0.00427 -0.00478 0.02583 D65 -3.07601 0.00331 -0.00232 0.02824 0.02493 -3.05108 D66 -2.35418 -0.02137 0.01040 -0.27299 -0.25651 -2.61069 D67 0.82239 -0.01883 0.00907 -0.24048 -0.22680 0.59559 Item Value Threshold Converged? Maximum Force 0.037712 0.000450 NO RMS Force 0.008487 0.000300 NO Maximum Displacement 0.297339 0.001800 NO RMS Displacement 0.077818 0.001200 NO Predicted change in Energy=-2.229396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005279 -0.006434 -0.067640 2 6 0 -0.085430 0.001301 1.467967 3 6 0 1.165864 0.012510 2.279108 4 6 0 1.032894 0.007219 3.680372 5 6 0 2.165961 0.023127 4.495067 6 6 0 3.446716 0.046972 3.923354 7 6 0 3.584012 0.056722 2.529501 8 6 0 2.452421 0.039452 1.707206 9 1 0 2.583062 0.044075 0.629212 10 1 0 4.573022 0.075886 2.079583 11 1 0 4.328555 0.058869 4.558824 12 1 0 2.051121 0.017564 5.575692 13 1 0 0.036679 -0.010013 4.113605 14 8 0 -1.190923 -0.007999 2.017587 15 6 0 0.720776 -1.234271 -0.568800 16 6 0 0.227950 -2.494888 -0.190223 17 6 0 0.819213 -3.655432 -0.694599 18 6 0 1.929507 -3.553775 -1.544256 19 6 0 2.458880 -2.286954 -1.936380 20 6 0 1.814945 -1.138034 -1.438070 21 1 0 2.130856 -0.150022 -1.777826 22 1 0 3.520140 -2.320099 -2.189548 23 1 0 2.393056 -4.459091 -1.931037 24 1 0 0.431336 -4.630483 -0.411485 25 1 0 -0.628234 -2.551733 0.479077 26 8 0 -1.352686 0.020189 -0.548087 27 1 0 -1.264062 -0.002248 -1.482600 28 1 0 0.534717 0.903042 -0.397478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538303 0.000000 3 C 2.618118 1.491245 0.000000 4 C 3.886357 2.478996 1.407569 0.000000 5 C 5.048536 3.772609 2.431210 1.395644 0.000000 6 C 5.270140 4.301984 2.811943 2.426347 1.402768 7 C 4.422268 3.820305 2.431479 2.799135 2.423932 8 C 3.023357 2.549388 1.408200 2.430943 2.802587 9 H 2.670790 2.797533 2.175225 3.422566 3.888348 10 H 5.047932 4.699022 3.413584 3.885839 3.410468 11 H 6.332389 5.388875 3.898958 3.411119 2.163829 12 H 6.002769 4.630175 3.413381 2.151542 1.086724 13 H 4.181364 2.648479 2.154285 1.086477 2.163436 14 O 2.403970 1.234618 2.371340 2.776769 4.172235 15 C 1.506878 2.514960 3.140565 4.437813 5.414090 16 C 2.501402 3.013098 3.642022 4.678673 5.661116 17 C 3.790877 4.343589 4.734649 5.709733 6.502166 18 C 4.297287 5.076615 5.283905 6.386027 7.023074 19 C 3.835768 4.826924 4.972903 6.232542 6.840014 20 C 2.536432 3.654389 3.944929 5.302986 6.055875 21 H 2.731929 3.933191 4.173289 5.569755 6.275380 22 H 4.712726 5.636173 5.563503 6.786661 7.211698 23 H 5.385154 6.131168 6.263109 7.299718 7.838155 24 H 4.656349 5.025217 5.416291 6.213972 6.981351 25 H 2.679325 2.791151 3.610296 4.422202 5.528617 26 O 1.440696 2.381337 3.786315 4.855000 6.149332 27 H 1.900883 3.177268 4.478303 5.650874 6.891894 28 H 1.102835 2.162776 2.890589 4.204704 5.231845 6 7 8 9 10 6 C 0.000000 7 C 1.400633 0.000000 8 C 2.428990 1.398915 0.000000 9 H 3.405478 2.147826 1.085891 0.000000 10 H 2.160762 1.086708 2.153355 2.462626 0.000000 11 H 1.087016 2.161597 3.413500 4.299862 2.491323 12 H 2.163046 3.410361 3.889306 4.975070 4.311167 13 H 3.415816 3.885538 3.410134 4.316015 4.972226 14 O 5.014246 4.802733 3.656849 4.021599 5.764888 15 C 5.408492 4.411831 3.130682 2.556856 4.854919 16 C 5.808875 5.017047 3.869288 3.558703 5.535391 17 C 6.475883 5.640835 4.699809 4.306970 5.975776 18 C 6.720273 5.689339 4.874087 4.253895 5.770166 19 C 6.384318 5.167479 4.322954 3.468628 5.116695 20 C 5.728157 4.505403 3.418422 2.502207 4.631897 21 H 5.854378 4.550546 3.504961 2.456826 4.571084 22 H 6.555608 5.284202 4.678910 3.796425 5.007473 23 H 7.462486 6.458123 5.785951 5.183579 6.434543 24 H 7.054214 6.368568 5.511981 5.250188 6.746028 25 H 5.934773 5.362023 4.208679 4.131971 6.043100 26 O 6.559631 5.817548 4.423297 4.108128 6.482419 27 H 7.170648 6.293191 4.897841 4.388879 6.838625 28 H 5.280358 4.310645 2.975411 2.446965 4.809150 11 12 13 14 15 11 H 0.000000 12 H 2.494480 0.000000 13 H 4.315457 2.489265 0.000000 14 O 6.076759 4.813691 2.429054 0.000000 15 C 6.401626 6.410280 4.887915 3.442054 0.000000 16 C 6.774222 6.548446 4.973341 3.615555 1.405473 17 C 7.328709 7.370553 6.084428 4.969946 2.426424 18 C 7.486937 7.966361 6.939196 5.915770 2.791531 19 C 7.154457 7.868183 6.903176 5.843676 2.449371 20 C 6.611622 7.112246 5.937655 4.717392 1.400749 21 H 6.710190 7.355859 6.254129 5.045745 2.150736 22 H 7.200941 8.241458 7.563117 6.726062 3.412079 23 H 8.141033 8.746904 7.866670 6.946133 3.879649 24 H 7.866531 7.750763 6.479270 5.468041 3.412152 25 H 6.930320 6.305213 4.484667 3.025593 2.157216 26 O 7.639276 7.006181 4.864423 2.570922 2.423498 27 H 8.232855 7.798097 5.745389 3.500955 2.508484 28 H 6.298473 6.225938 4.629425 3.104893 2.152226 16 17 18 19 20 16 C 0.000000 17 C 1.396728 0.000000 18 C 2.418666 1.401786 0.000000 19 C 2.840661 2.470478 1.427877 0.000000 20 C 2.432433 2.807405 2.420786 1.408184 0.000000 21 H 3.411735 3.896368 3.417694 2.167768 1.091513 22 H 3.855693 3.363479 2.113876 1.091543 2.206737 23 H 3.402384 2.156764 1.088152 2.173141 3.406853 24 H 2.156638 1.086889 2.164945 3.453747 3.894285 25 H 1.088230 2.165818 3.411745 3.928716 3.412202 26 O 2.992004 4.271861 4.953621 4.666722 3.488185 27 H 3.179559 4.278636 4.776613 4.391593 3.282115 28 H 3.418039 4.576997 4.808717 4.030719 2.624463 21 22 23 24 25 21 H 0.000000 22 H 2.609379 0.000000 23 H 4.319757 2.431549 0.000000 24 H 4.982950 4.247363 2.487320 0.000000 25 H 4.298186 4.938038 4.309856 2.497397 0.000000 26 O 3.698148 5.649405 6.000591 4.982986 2.862635 27 H 3.410933 5.362909 5.782651 5.044028 3.279074 28 H 2.358382 4.744777 5.878580 5.534509 3.749170 26 27 28 26 O 0.000000 27 H 0.938974 0.000000 28 H 2.089115 2.287498 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.706311 1.366429 -0.843821 2 6 0 0.622380 1.498904 -0.080010 3 6 0 1.583076 0.358381 -0.071106 4 6 0 2.780176 0.521727 0.651057 5 6 0 3.722794 -0.506631 0.693187 6 6 0 3.485375 -1.710696 0.013763 7 6 0 2.297584 -1.876271 -0.709777 8 6 0 1.348006 -0.850002 -0.754906 9 1 0 0.432900 -1.001934 -1.319403 10 1 0 2.107201 -2.806040 -1.239134 11 1 0 4.220014 -2.511172 0.047632 12 1 0 4.642895 -0.369711 1.255003 13 1 0 2.955403 1.458422 1.172908 14 8 0 0.881412 2.543874 0.524327 15 6 0 -1.547774 0.245464 -0.290596 16 6 0 -1.872108 0.266778 1.076777 17 6 0 -2.711023 -0.714269 1.610271 18 6 0 -3.190623 -1.739556 0.783363 19 6 0 -2.868196 -1.793175 -0.606600 20 6 0 -2.050102 -0.767276 -1.117713 21 1 0 -1.847397 -0.719566 -2.189177 22 1 0 -2.895446 -2.803304 -1.019352 23 1 0 -3.838751 -2.506818 1.202068 24 1 0 -2.971691 -0.691823 2.665201 25 1 0 -1.480394 1.065512 1.703536 26 8 0 -1.381999 2.629747 -0.691912 27 1 0 -2.191868 2.511594 -1.152157 28 1 0 -0.487699 1.187035 -1.909782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7963918 0.4055909 0.3181162 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7857024983 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000863 0.001278 0.003641 Ang= 0.45 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.833691138 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1162947848 words. Actual scratch disk usage= 1146994440 words. GetIJB would need an additional 55146370 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1065344103D+00 E2= -0.2900472344D+00 alpha-beta T2 = 0.5457053437D+00 E2= -0.1556054632D+01 beta-beta T2 = 0.1065344103D+00 E2= -0.2900472344D+00 ANorm= 0.1326187831D+01 E2 = -0.2136149101D+01 EUMP2 = -0.68896984023913D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=7.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=1.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.90D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=6.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.68D-05 Max=2.80D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.81D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=2.53D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.56D-06 Max=5.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.43D-06 Max=2.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.28D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-07 Max=4.58D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.64D-08 Max=1.60D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.70D-08 Max=4.36D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.14D-09 Max=3.14D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.71D-09 Max=7.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.56D-10 Max=2.63D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.24D-10 Max=5.76D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.33D-10 Max=5.45D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.67D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.62D-11 Max=5.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.011197195 0.001044989 0.000191261 2 6 -0.009348251 0.000482283 0.002513246 3 6 0.005875106 -0.000032483 0.001095152 4 6 0.003227688 -0.000080851 -0.000998003 5 6 0.001215512 -0.000020808 -0.004401736 6 6 -0.003873628 -0.000105763 -0.002639146 7 6 -0.003843965 0.000128757 0.002440269 8 6 -0.000266369 0.001804102 0.003522631 9 1 -0.000063758 -0.000089791 0.002094954 10 1 0.000518373 0.000043849 0.000008672 11 1 0.000244942 -0.000041981 0.000139578 12 1 0.000243822 0.000027339 0.000433619 13 1 -0.000269176 -0.000005339 -0.001106245 14 8 0.007392147 -0.001142572 -0.004808501 15 6 -0.003062521 -0.005404512 -0.004909872 16 6 0.002900957 0.000589657 -0.001612594 17 6 0.000484394 0.005816554 -0.006753351 18 6 0.003221254 0.012789424 -0.004124749 19 6 -0.007040083 -0.025172256 0.037563909 20 6 0.003914821 -0.001490817 -0.008171499 21 1 0.003897320 -0.000150499 0.004230695 22 1 -0.006753808 0.010447925 -0.020127750 23 1 0.002049286 0.000101191 0.002618716 24 1 0.000148612 -0.000363965 -0.000204114 25 1 0.000067737 0.000318649 0.000401041 26 8 0.008007777 0.002460206 0.040027182 27 1 0.000462427 -0.001714340 -0.039010220 28 1 0.001846577 -0.000238948 0.001586855 ------------------------------------------------------------------- Cartesian Forces: Max 0.040027182 RMS 0.008973083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038909497 RMS 0.004603494 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.18D-02 DEPred=-2.23D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 8.4853D-01 1.5091D+00 Trust test= 9.77D-01 RLast= 5.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00572 0.01241 0.01521 0.01928 Eigenvalues --- 0.02389 0.02615 0.02739 0.02805 0.02819 Eigenvalues --- 0.02820 0.02826 0.02835 0.02840 0.02846 Eigenvalues --- 0.02854 0.02857 0.02857 0.02860 0.02862 Eigenvalues --- 0.02864 0.02868 0.03155 0.05875 0.06423 Eigenvalues --- 0.08279 0.12854 0.15924 0.15978 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16125 0.18163 0.19943 0.21990 Eigenvalues --- 0.22000 0.22000 0.22210 0.23459 0.23539 Eigenvalues --- 0.24718 0.24913 0.24988 0.25021 0.29117 Eigenvalues --- 0.30700 0.31887 0.32736 0.33149 0.33220 Eigenvalues --- 0.33230 0.33244 0.33250 0.33256 0.33331 Eigenvalues --- 0.33352 0.33393 0.34638 0.42869 0.47530 Eigenvalues --- 0.50358 0.50487 0.50583 0.52338 0.52861 Eigenvalues --- 0.55953 0.56284 0.56481 0.56612 0.56705 Eigenvalues --- 0.56888 0.58340 0.97911 RFO step: Lambda=-1.99983973D-02 EMin= 3.24970641D-03 Quartic linear search produced a step of 0.18825. Iteration 1 RMS(Cart)= 0.11070519 RMS(Int)= 0.01113170 Iteration 2 RMS(Cart)= 0.01121040 RMS(Int)= 0.00289166 Iteration 3 RMS(Cart)= 0.00031964 RMS(Int)= 0.00286847 Iteration 4 RMS(Cart)= 0.00000343 RMS(Int)= 0.00286847 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00286847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90697 -0.00176 -0.00218 -0.00844 -0.01063 2.89634 R2 2.84759 0.00233 -0.00341 0.00426 0.00084 2.84843 R3 2.72252 -0.00831 -0.00595 -0.02690 -0.03285 2.68967 R4 2.08406 0.00021 -0.00053 0.00041 -0.00011 2.08394 R5 2.81804 0.00286 -0.00552 -0.00872 -0.01424 2.80381 R6 2.33309 -0.00875 -0.00448 -0.01603 -0.02051 2.31258 R7 2.65992 -0.00403 -0.00651 -0.01820 -0.02470 2.63522 R8 2.66111 -0.00411 -0.00691 -0.01891 -0.02581 2.63531 R9 2.63739 -0.00346 -0.00567 -0.01559 -0.02126 2.61613 R10 2.05314 -0.00019 0.00109 0.00084 0.00193 2.05507 R11 2.65085 -0.00477 -0.00525 -0.01803 -0.02329 2.62755 R12 2.05361 0.00041 0.00031 0.00186 0.00217 2.05578 R13 2.64681 -0.00458 -0.00491 -0.01709 -0.02201 2.62480 R14 2.05416 0.00028 0.00012 0.00129 0.00141 2.05557 R15 2.64357 -0.00335 -0.00568 -0.01559 -0.02127 2.62230 R16 2.05358 0.00047 0.00019 0.00193 0.00213 2.05571 R17 2.05204 -0.00209 0.00212 -0.00370 -0.00158 2.05046 R18 2.65596 -0.00460 -0.00476 -0.01533 -0.02173 2.63423 R19 2.64703 -0.00290 -0.00632 -0.01513 -0.02137 2.62566 R20 2.63943 -0.00257 -0.00368 -0.01047 -0.01593 2.62350 R21 2.05646 0.00018 -0.00017 0.00065 0.00048 2.05693 R22 2.64899 -0.00526 -0.00717 -0.02161 -0.02878 2.62021 R23 2.05392 0.00022 -0.00036 0.00062 0.00026 2.05418 R24 2.69830 -0.01841 -0.00992 -0.05151 -0.05978 2.63852 R25 2.05631 -0.00014 0.00069 0.00050 0.00119 2.05750 R26 2.66108 -0.00718 -0.00532 -0.02390 -0.02755 2.63354 R27 2.06272 -0.00222 -0.00440 -0.01087 -0.01527 2.04745 R28 2.06266 -0.00033 -0.00038 -0.00114 -0.00152 2.06114 R29 1.77440 0.03891 -0.03004 0.14981 0.11976 1.89417 A1 1.94346 0.00183 -0.00425 0.00354 -0.00076 1.94270 A2 1.85170 -0.00113 0.00448 -0.00643 -0.00194 1.84976 A3 1.89940 -0.00077 -0.00219 -0.00486 -0.00713 1.89227 A4 1.93018 -0.00106 0.00098 -0.00661 -0.00560 1.92458 A5 1.92255 0.00033 -0.00170 0.00668 0.00490 1.92745 A6 1.91508 0.00076 0.00307 0.00733 0.01040 1.92549 A7 2.08695 0.00412 -0.00923 0.00795 -0.00129 2.08566 A8 2.09111 -0.00326 0.01433 -0.00024 0.01407 2.10519 A9 2.10510 -0.00085 -0.00511 -0.00766 -0.01278 2.09233 A10 2.05128 -0.00365 -0.00205 -0.01591 -0.01800 2.03327 A11 2.14820 0.00448 -0.00258 0.01452 0.01189 2.16009 A12 2.08367 -0.00083 0.00462 0.00127 0.00589 2.08956 A13 2.09947 0.00061 -0.00248 0.00047 -0.00199 2.09748 A14 2.07561 -0.00146 -0.00126 -0.00926 -0.01053 2.06508 A15 2.10811 0.00084 0.00373 0.00880 0.01252 2.12063 A16 2.09847 -0.00013 -0.00027 -0.00112 -0.00139 2.09708 A17 2.08819 0.00036 -0.00018 0.00202 0.00185 2.09003 A18 2.09653 -0.00023 0.00044 -0.00090 -0.00045 2.09607 A19 2.08887 -0.00007 0.00084 0.00005 0.00087 2.08974 A20 2.09741 0.00007 -0.00053 0.00008 -0.00043 2.09698 A21 2.09691 0.00001 -0.00032 -0.00014 -0.00044 2.09646 A22 2.10086 0.00022 0.00034 0.00107 0.00140 2.10226 A23 2.09595 -0.00034 0.00049 -0.00135 -0.00085 2.09511 A24 2.08637 0.00012 -0.00083 0.00027 -0.00055 2.08582 A25 2.09502 0.00019 -0.00306 -0.00177 -0.00482 2.09020 A26 2.10967 0.00010 -0.00085 -0.00007 -0.00093 2.10874 A27 2.07849 -0.00029 0.00391 0.00184 0.00575 2.08424 A28 2.06549 0.00070 0.00143 0.00261 0.00396 2.06945 A29 2.11918 0.00183 -0.00099 0.00449 0.00329 2.12247 A30 2.09750 -0.00255 -0.00048 -0.00769 -0.00792 2.08957 A31 2.09389 -0.00102 0.00019 0.00155 0.00024 2.09412 A32 2.08105 0.00017 -0.00175 -0.00414 -0.00515 2.07590 A33 2.10802 0.00085 0.00153 0.00254 0.00480 2.11282 A34 2.08738 0.00130 0.00142 0.00721 0.00899 2.09637 A35 2.09471 -0.00026 0.00071 -0.00044 0.00015 2.09486 A36 2.10088 -0.00104 -0.00216 -0.00680 -0.00915 2.09172 A37 2.12286 -0.00220 -0.00414 -0.02093 -0.02170 2.10116 A38 2.08578 0.00116 0.00287 0.01149 0.01221 2.09800 A39 2.07440 0.00103 0.00125 0.00905 0.00858 2.08298 A40 2.04558 0.00598 0.00640 0.03396 0.03419 2.07977 A41 1.97927 0.00752 0.02268 0.09715 0.10857 2.08784 A42 2.15489 -0.00881 -0.00760 -0.03684 -0.06183 2.09306 A43 2.11852 -0.00152 -0.00343 -0.01408 -0.01390 2.10461 A44 2.07309 0.00098 0.00034 0.00730 0.00610 2.07919 A45 2.08981 0.00048 0.00285 0.00586 0.00654 2.09635 A46 1.81573 0.00568 0.00262 0.03717 0.03980 1.85553 D1 1.06694 0.00265 0.00133 0.09343 0.09483 1.16176 D2 -2.06888 0.00237 0.00136 0.08338 0.08475 -1.98413 D3 -3.11512 0.00169 0.00298 0.08341 0.08642 -3.02870 D4 0.03225 0.00142 0.00301 0.07337 0.07634 0.10859 D5 -1.05556 0.00158 0.00788 0.08606 0.09394 -0.96162 D6 2.09180 0.00130 0.00791 0.07602 0.08387 2.17567 D7 0.97806 -0.00077 0.00388 -0.02556 -0.02233 0.95573 D8 -2.21197 -0.00149 0.00272 -0.03992 -0.03658 -2.24855 D9 -1.07619 0.00016 0.00032 -0.01558 -0.01589 -1.09208 D10 2.01696 -0.00056 -0.00084 -0.02993 -0.03014 1.98682 D11 3.08704 -0.00031 -0.00306 -0.02485 -0.02852 3.05852 D12 -0.10299 -0.00103 -0.00421 -0.03920 -0.04277 -0.14576 D13 -3.12290 -0.00020 0.00304 0.01384 0.01688 -3.10602 D14 -1.01318 0.00073 0.00118 0.01049 0.01168 -1.00150 D15 1.11118 0.00095 0.00169 0.01939 0.02106 1.13224 D16 -3.13192 0.00074 0.00014 0.01704 0.01725 -3.11467 D17 0.01946 0.00137 0.00090 0.03170 0.03262 0.05207 D18 0.00385 0.00101 0.00018 0.02719 0.02735 0.03120 D19 -3.12796 0.00164 0.00093 0.04185 0.04271 -3.08525 D20 -3.13663 0.00028 0.00060 0.00692 0.00742 -3.12921 D21 0.00561 0.00034 0.00051 0.00840 0.00882 0.01443 D22 -0.00445 -0.00029 -0.00015 -0.00710 -0.00724 -0.01169 D23 3.13780 -0.00023 -0.00024 -0.00561 -0.00585 3.13195 D24 3.13490 -0.00042 -0.00074 -0.00936 -0.01024 3.12466 D25 -0.00997 -0.00043 -0.00156 -0.00903 -0.01070 -0.02067 D26 0.00326 0.00023 0.00005 0.00565 0.00572 0.00898 D27 3.14157 0.00022 -0.00077 0.00598 0.00526 -3.13635 D28 0.00202 0.00015 0.00012 0.00354 0.00363 0.00565 D29 -3.14023 0.00009 0.00001 0.00213 0.00213 -3.13809 D30 -3.14023 0.00008 0.00021 0.00202 0.00217 -3.13806 D31 0.00071 0.00002 0.00010 0.00061 0.00068 0.00138 D32 0.00161 0.00006 0.00000 0.00149 0.00149 0.00310 D33 -3.14108 -0.00002 0.00007 -0.00060 -0.00052 3.14158 D34 -3.13932 0.00012 0.00010 0.00291 0.00299 -3.13633 D35 0.00117 0.00004 0.00018 0.00082 0.00098 0.00215 D36 -0.00279 -0.00012 -0.00010 -0.00293 -0.00301 -0.00580 D37 3.14084 -0.00011 0.00021 -0.00276 -0.00256 3.13829 D38 3.13990 -0.00004 -0.00017 -0.00084 -0.00100 3.13890 D39 0.00035 -0.00003 0.00014 -0.00068 -0.00055 -0.00020 D40 0.00034 -0.00003 0.00008 -0.00067 -0.00060 -0.00026 D41 -3.13803 -0.00002 0.00088 -0.00099 -0.00014 -3.13817 D42 3.13990 -0.00004 -0.00023 -0.00083 -0.00106 3.13885 D43 0.00153 -0.00003 0.00057 -0.00115 -0.00060 0.00094 D44 3.07971 -0.00066 -0.00400 -0.01571 -0.01934 3.06037 D45 -0.03867 -0.00048 -0.00241 -0.01280 -0.01463 -0.05331 D46 -0.01406 -0.00007 -0.00284 -0.00189 -0.00569 -0.01975 D47 -3.13245 0.00011 -0.00126 0.00102 -0.00098 -3.13342 D48 -3.10926 0.00066 0.00296 0.01988 0.02294 -3.08632 D49 -0.03175 -0.00029 -0.00253 0.00342 0.00357 -0.02818 D50 -0.01699 0.00002 0.00183 0.00556 0.00886 -0.00813 D51 3.06052 -0.00093 -0.00366 -0.01090 -0.01051 3.05002 D52 0.03474 0.00048 0.00318 0.00566 0.00779 0.04254 D53 -3.12911 0.00016 0.00180 0.00388 0.00709 -3.12202 D54 -3.13042 0.00028 0.00155 0.00261 0.00285 -3.12758 D55 -0.01109 -0.00003 0.00017 0.00083 0.00214 -0.00895 D56 -0.02547 -0.00072 -0.00240 -0.01230 -0.01207 -0.03754 D57 3.13452 0.00011 0.00143 0.01277 0.01908 -3.12959 D58 3.13846 -0.00041 -0.00104 -0.01060 -0.01149 3.12697 D59 0.01527 0.00042 0.00279 0.01447 0.01966 0.03493 D60 -0.00465 0.00051 0.00120 0.01481 0.01432 0.00967 D61 2.68153 0.00763 0.03217 0.19767 0.24325 2.92478 D62 3.11866 -0.00031 -0.00261 -0.01007 -0.01653 3.10214 D63 -0.47835 0.00681 0.02836 0.17278 0.21240 -0.26594 D64 0.02583 -0.00013 -0.00090 -0.01130 -0.01267 0.01316 D65 -3.05108 0.00081 0.00469 0.00527 0.00691 -3.04417 D66 -2.61069 -0.01319 -0.04829 -0.25445 -0.29057 -2.90126 D67 0.59559 -0.01225 -0.04270 -0.23787 -0.27098 0.32460 Item Value Threshold Converged? Maximum Force 0.038909 0.000450 NO RMS Force 0.004603 0.000300 NO Maximum Displacement 0.518977 0.001800 NO RMS Displacement 0.114485 0.001200 NO Predicted change in Energy=-1.445308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085218 -0.030999 -0.047856 2 6 0 -0.023206 -0.050598 1.480858 3 6 0 1.211165 0.012043 2.301712 4 6 0 1.042073 -0.043364 3.684809 5 6 0 2.141423 0.023916 4.523530 6 6 0 3.419272 0.153855 3.991040 7 6 0 3.588315 0.219647 2.613949 8 6 0 2.491601 0.149672 1.766648 9 1 0 2.643247 0.199530 0.693400 10 1 0 4.585526 0.324413 2.192074 11 1 0 4.282999 0.206718 4.650133 12 1 0 2.001784 -0.023241 5.601373 13 1 0 0.032787 -0.141751 4.077639 14 8 0 -1.116367 -0.112748 2.027429 15 6 0 0.752995 -1.279189 -0.565661 16 6 0 0.225620 -2.517251 -0.202012 17 6 0 0.756747 -3.682302 -0.738604 18 6 0 1.843924 -3.620303 -1.596939 19 6 0 2.384700 -2.386417 -1.963795 20 6 0 1.825288 -1.219221 -1.447215 21 1 0 2.174905 -0.245478 -1.792528 22 1 0 3.345005 -2.350025 -2.464179 23 1 0 2.254665 -4.532119 -2.027444 24 1 0 0.334191 -4.647030 -0.469577 25 1 0 -0.619332 -2.549040 0.483437 26 8 0 -1.249765 0.052120 -0.534410 27 1 0 -1.186743 0.031115 -1.534557 28 1 0 0.657592 0.863499 -0.345131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532679 0.000000 3 C 2.605778 1.483711 0.000000 4 C 3.853377 2.447912 1.394496 0.000000 5 C 5.012840 3.734840 2.408734 1.384395 0.000000 6 C 5.240493 4.265381 2.783824 2.404943 1.390442 7 C 4.406781 3.794735 2.406540 2.774755 2.403811 8 C 3.019229 2.538905 1.394543 2.411999 2.781877 9 H 2.673222 2.791528 2.161638 3.401659 3.866855 10 H 5.039481 4.678341 3.390561 3.862587 3.391109 11 H 6.304679 5.352936 3.871582 3.390869 2.153089 12 H 5.965490 4.591294 3.393241 2.143517 1.087873 13 H 4.127315 2.598984 2.136854 1.087499 2.161622 14 O 2.399437 1.223766 2.346958 2.722239 4.106385 15 C 1.507324 2.510013 3.177897 4.435913 5.433754 16 C 2.494980 2.996388 3.692866 4.679112 5.697243 17 C 3.776254 4.327079 4.806059 5.734969 6.583573 18 C 4.286701 5.069695 5.365986 6.429178 7.129445 19 C 3.808731 4.808294 5.032329 6.260932 6.924902 20 C 2.529411 3.654616 3.993446 5.322944 6.106974 21 H 2.730690 3.947749 4.214013 5.596908 6.321889 22 H 4.673618 5.674110 5.731173 6.959471 7.477451 23 H 5.374509 6.130327 6.362381 7.365401 7.980322 24 H 4.641937 5.005908 5.491455 6.241295 7.072124 25 H 2.668182 2.755436 3.635380 4.391750 5.528492 26 O 1.423314 2.361420 3.755179 4.802442 6.089640 27 H 1.957556 3.233145 4.524079 5.675822 6.912103 28 H 1.102774 2.152509 2.834995 4.148571 5.158538 6 7 8 9 10 6 C 0.000000 7 C 1.388986 0.000000 8 C 2.410085 1.387659 0.000000 9 H 3.388027 2.140577 1.085054 0.000000 10 H 2.150701 1.087834 2.143838 2.456434 0.000000 11 H 1.087760 2.151464 3.395121 4.283057 2.479401 12 H 2.152628 3.391279 3.869746 4.954725 4.291841 13 H 3.400465 3.861965 3.386942 4.287663 4.949757 14 O 4.949633 4.752739 3.626886 4.001481 5.720996 15 C 5.470482 4.516135 3.240997 2.710148 4.986476 16 C 5.908968 5.169910 4.015317 3.745342 5.728480 17 C 6.646403 5.872189 4.895920 4.547322 6.269146 18 C 6.924702 5.959841 5.093713 4.525008 6.118316 19 C 6.556171 5.403333 4.512137 3.716807 5.428027 20 C 5.831015 4.655283 3.556228 2.695208 4.821425 21 H 5.929382 4.650926 3.595020 2.568504 4.691793 22 H 6.924217 5.696473 4.987652 4.118616 5.511098 23 H 7.716010 6.774986 6.030791 5.471973 6.842744 24 H 7.243157 6.616797 5.715196 5.493032 7.062116 25 H 5.993267 5.468913 4.313651 4.271200 6.186010 26 O 6.503073 5.774708 4.393427 4.084702 6.446586 27 H 7.194628 6.328257 4.943908 4.434071 6.876983 28 H 5.189687 4.214242 2.886650 2.337141 4.707089 11 12 13 14 15 11 H 0.000000 12 H 2.482273 0.000000 13 H 4.302730 2.492540 0.000000 14 O 6.011139 4.743833 2.350480 0.000000 15 C 6.470963 6.416322 4.834532 3.402824 0.000000 16 C 6.886628 6.561564 4.898530 3.543017 1.393973 17 C 7.523126 7.425237 6.021280 4.888886 2.409331 18 C 7.721469 8.048570 6.897926 5.848274 2.781093 19 C 7.353362 7.934922 6.860681 5.775544 2.417270 20 C 6.726909 7.151511 5.907454 4.685164 1.389441 21 H 6.793852 7.399265 6.249663 5.044022 2.143733 22 H 7.617756 8.501252 7.657848 6.714446 3.386676 23 H 8.435683 8.865257 7.841181 6.880166 3.869544 24 H 8.084763 7.811320 6.408241 5.375767 3.395141 25 H 6.999172 6.280381 4.374768 2.926854 2.143924 26 O 7.583856 6.944500 4.790984 2.570603 2.405079 27 H 8.258288 7.816083 5.745771 3.565585 2.533425 28 H 6.207061 6.160687 4.578406 3.119139 2.156119 16 17 18 19 20 16 C 0.000000 17 C 1.388298 0.000000 18 C 2.404466 1.386556 0.000000 19 C 2.789735 2.414672 1.396244 0.000000 20 C 2.407146 2.776810 2.405818 1.393607 0.000000 21 H 3.389750 3.864413 3.396653 2.158001 1.090711 22 H 3.856932 3.384029 2.149175 1.083464 2.149993 23 H 3.392480 2.151059 1.088784 2.150580 3.390622 24 H 2.149264 1.087028 2.145789 3.398183 3.863809 25 H 1.088482 2.161310 3.397529 3.878092 3.387034 26 O 2.981429 4.244254 4.917985 4.604230 3.450430 27 H 3.203844 4.266165 4.745703 4.334041 3.262408 28 H 3.411239 4.563876 4.804050 4.020563 2.629796 21 22 23 24 25 21 H 0.000000 22 H 2.499874 0.000000 23 H 4.293814 2.478126 0.000000 24 H 4.950969 4.280148 2.475556 0.000000 25 H 4.277169 4.944089 4.300812 2.493793 0.000000 26 O 3.660571 5.532288 5.960321 4.959348 2.863476 27 H 3.382858 5.202957 5.736665 5.033137 3.324373 28 H 2.372135 4.694602 5.873118 5.521413 3.736641 26 27 28 26 O 0.000000 27 H 1.002351 0.000000 28 H 2.081387 2.347162 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.676294 1.280753 -0.880821 2 6 0 0.618982 1.434327 -0.075972 3 6 0 1.606935 0.327444 -0.063418 4 6 0 2.747436 0.520249 0.715494 5 6 0 3.725932 -0.457531 0.770645 6 6 0 3.579426 -1.634027 0.044202 7 6 0 2.448856 -1.823018 -0.740257 8 6 0 1.462218 -0.848961 -0.798183 9 1 0 0.584442 -1.015431 -1.413926 10 1 0 2.330568 -2.740231 -1.313068 11 1 0 4.348321 -2.402234 0.087597 12 1 0 4.611331 -0.301244 1.383108 13 1 0 2.841016 1.449870 1.272003 14 8 0 0.845604 2.460958 0.550347 15 6 0 -1.560140 0.208443 -0.296876 16 6 0 -1.914422 0.295989 1.048480 17 6 0 -2.804084 -0.620347 1.592723 18 6 0 -3.302385 -1.653317 0.813488 19 6 0 -2.950100 -1.754996 -0.533751 20 6 0 -2.082489 -0.812124 -1.081823 21 1 0 -1.868342 -0.822026 -2.151259 22 1 0 -3.175028 -2.663831 -1.079022 23 1 0 -4.008808 -2.366239 1.235575 24 1 0 -3.094912 -0.541767 2.637172 25 1 0 -1.503757 1.105098 1.649721 26 8 0 -1.328061 2.544577 -0.819393 27 1 0 -2.192479 2.440013 -1.315936 28 1 0 -0.411925 1.036430 -1.923187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8321409 0.3893806 0.3158162 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0072686841 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.010083 0.005963 -0.000146 Ang= 1.34 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.849457648 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0019 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10053644D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1159531872 words. Actual scratch disk usage= 1143660384 words. GetIJB would need an additional 55141358 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1053499927D+00 E2= -0.2895850306D+00 alpha-beta T2 = 0.5387657340D+00 E2= -0.1551362622D+01 beta-beta T2 = 0.1053499927D+00 E2= -0.2895850306D+00 ANorm= 0.1322673701D+01 E2 = -0.2130532683D+01 EUMP2 = -0.68897999033076D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.53D-03 Max=7.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.14D-04 Max=5.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.91D-05 Max=2.90D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.36D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-06 Max=5.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-06 Max=2.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.81D-07 Max=9.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.63D-07 Max=3.59D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.11D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.31D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=5.98D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.46D-10 Max=1.91D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.78D-10 Max=5.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.76D-11 Max=2.44D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.05D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.49D-11 Max=3.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.004657663 0.000471073 -0.001858322 2 6 0.002363196 0.002003369 -0.004010381 3 6 -0.000228983 -0.000145495 -0.002651131 4 6 -0.005698213 -0.001023717 0.004420922 5 6 -0.001255851 -0.000511865 0.008231943 6 6 0.005953150 0.000565928 0.004302444 7 6 0.008054307 0.000686370 -0.003473616 8 6 0.000585009 0.001144653 -0.006598834 9 1 0.000323011 -0.000625378 -0.000120977 10 1 -0.000005418 0.000035977 0.000328573 11 1 -0.000010328 -0.000009329 -0.000168121 12 1 0.000266929 0.000023345 -0.000150778 13 1 0.001185237 0.000084559 -0.000088346 14 8 -0.010217202 -0.002507521 -0.000769801 15 6 -0.002690216 0.004294346 0.002893309 16 6 -0.004927708 -0.000898764 0.004803916 17 6 -0.006867372 -0.005142322 0.002695559 18 6 0.008697734 -0.002464600 -0.008710331 19 6 0.004467872 -0.003042648 0.011321082 20 6 0.002975467 0.005689633 -0.007061430 21 1 0.003637941 -0.000455042 0.002964704 22 1 -0.002272104 0.001003552 -0.010667326 23 1 0.000922607 0.000124249 0.002552943 24 1 -0.000387638 -0.000127759 0.000492043 25 1 -0.000325421 -0.000671117 -0.000325386 26 8 -0.001598055 0.002418724 -0.023439419 27 1 -0.000372646 -0.000359114 0.024460234 28 1 0.002082358 -0.000561109 0.000626528 ------------------------------------------------------------------- Cartesian Forces: Max 0.024460234 RMS 0.005291908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024422358 RMS 0.003553349 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.02D-02 DEPred=-1.45D-02 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 1.4270D+00 1.8216D+00 Trust test= 7.02D-01 RLast= 6.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00578 0.01224 0.01519 0.01925 Eigenvalues --- 0.02265 0.02600 0.02740 0.02805 0.02820 Eigenvalues --- 0.02820 0.02827 0.02836 0.02840 0.02854 Eigenvalues --- 0.02857 0.02857 0.02860 0.02861 0.02863 Eigenvalues --- 0.02868 0.02873 0.03018 0.05897 0.06477 Eigenvalues --- 0.08252 0.13561 0.15952 0.15984 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16191 0.18125 0.19908 0.21971 Eigenvalues --- 0.22000 0.22001 0.22082 0.23456 0.23595 Eigenvalues --- 0.24838 0.24903 0.24960 0.25445 0.29109 Eigenvalues --- 0.30893 0.31886 0.33148 0.33220 0.33230 Eigenvalues --- 0.33243 0.33249 0.33255 0.33321 0.33346 Eigenvalues --- 0.33364 0.33622 0.42848 0.46762 0.48382 Eigenvalues --- 0.50289 0.50396 0.50463 0.51397 0.54317 Eigenvalues --- 0.55973 0.56281 0.56470 0.56607 0.56714 Eigenvalues --- 0.56888 0.58625 0.98671 RFO step: Lambda=-6.77242050D-03 EMin= 3.43753433D-03 Quartic linear search produced a step of -0.02936. Iteration 1 RMS(Cart)= 0.06029425 RMS(Int)= 0.00146602 Iteration 2 RMS(Cart)= 0.00201106 RMS(Int)= 0.00039177 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00039177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89634 -0.00084 0.00031 -0.00476 -0.00445 2.89189 R2 2.84843 0.00250 -0.00002 0.00813 0.00810 2.85653 R3 2.68967 0.00162 0.00096 -0.00340 -0.00243 2.68724 R4 2.08394 0.00046 0.00000 0.00124 0.00124 2.08518 R5 2.80381 0.00987 0.00042 0.02247 0.02289 2.82670 R6 2.31258 0.00891 0.00060 0.00520 0.00580 2.31838 R7 2.63522 0.00933 0.00073 0.01342 0.01415 2.64936 R8 2.63531 0.00841 0.00076 0.01179 0.01255 2.64785 R9 2.61613 0.00800 0.00062 0.01117 0.01179 2.62792 R10 2.05507 -0.00114 -0.00006 -0.00289 -0.00294 2.05213 R11 2.62755 0.00764 0.00068 0.01023 0.01091 2.63847 R12 2.05578 -0.00018 -0.00006 -0.00009 -0.00016 2.05563 R13 2.62480 0.00706 0.00065 0.00934 0.00998 2.63479 R14 2.05557 -0.00011 -0.00004 -0.00008 -0.00012 2.05545 R15 2.62230 0.00785 0.00062 0.01100 0.01163 2.63392 R16 2.05571 -0.00013 -0.00006 0.00007 0.00001 2.05572 R17 2.05046 0.00014 0.00005 -0.00076 -0.00072 2.04974 R18 2.63423 0.00730 0.00064 0.01075 0.01109 2.64532 R19 2.62566 0.00944 0.00063 0.01396 0.01459 2.64026 R20 2.62350 0.00578 0.00047 0.00913 0.00930 2.63280 R21 2.05693 0.00007 -0.00001 0.00020 0.00019 2.05712 R22 2.62021 0.01095 0.00084 0.01464 0.01548 2.63569 R23 2.05418 0.00039 -0.00001 0.00104 0.00103 2.05522 R24 2.63852 0.00233 0.00175 -0.00556 -0.00351 2.63501 R25 2.05750 -0.00077 -0.00004 -0.00192 -0.00195 2.05555 R26 2.63354 0.00498 0.00081 0.00455 0.00566 2.63920 R27 2.04745 0.00295 0.00045 0.00445 0.00489 2.05234 R28 2.06114 -0.00018 0.00004 -0.00091 -0.00087 2.06027 R29 1.89417 -0.02442 -0.00352 -0.04957 -0.05309 1.84108 A1 1.94270 -0.00292 0.00002 -0.01231 -0.01236 1.93034 A2 1.84976 0.00021 0.00006 0.00461 0.00473 1.85448 A3 1.89227 0.00058 0.00021 -0.00556 -0.00546 1.88681 A4 1.92458 0.00297 0.00016 0.01592 0.01611 1.94070 A5 1.92745 -0.00065 -0.00014 -0.00711 -0.00739 1.92006 A6 1.92549 -0.00020 -0.00031 0.00464 0.00435 1.92983 A7 2.08566 -0.00408 0.00004 -0.01298 -0.01315 2.07252 A8 2.10519 -0.00408 -0.00041 -0.01291 -0.01353 2.09166 A9 2.09233 0.00816 0.00038 0.02603 0.02619 2.11851 A10 2.03327 0.00468 0.00053 0.01141 0.01194 2.04521 A11 2.16009 -0.00279 -0.00035 -0.00563 -0.00598 2.15411 A12 2.08956 -0.00189 -0.00017 -0.00581 -0.00597 2.08358 A13 2.09748 0.00055 0.00006 0.00246 0.00252 2.10000 A14 2.06508 0.00008 0.00031 -0.00126 -0.00095 2.06413 A15 2.12063 -0.00063 -0.00037 -0.00119 -0.00156 2.11906 A16 2.09708 0.00009 0.00004 -0.00003 0.00001 2.09709 A17 2.09003 0.00021 -0.00005 0.00189 0.00184 2.09187 A18 2.09607 -0.00030 0.00001 -0.00187 -0.00185 2.09422 A19 2.08974 0.00019 -0.00003 0.00034 0.00031 2.09005 A20 2.09698 0.00003 0.00001 0.00054 0.00055 2.09753 A21 2.09646 -0.00023 0.00001 -0.00087 -0.00086 2.09560 A22 2.10226 -0.00035 -0.00004 -0.00158 -0.00162 2.10064 A23 2.09511 -0.00013 0.00002 -0.00115 -0.00112 2.09399 A24 2.08582 0.00048 0.00002 0.00272 0.00274 2.08856 A25 2.09020 0.00140 0.00014 0.00464 0.00477 2.09498 A26 2.10874 -0.00045 0.00003 -0.00088 -0.00086 2.10787 A27 2.08424 -0.00095 -0.00017 -0.00378 -0.00396 2.08028 A28 2.06945 -0.00007 -0.00012 0.00029 0.00016 2.06961 A29 2.12247 0.00060 -0.00010 0.00296 0.00285 2.12532 A30 2.08957 -0.00052 0.00023 -0.00302 -0.00275 2.08682 A31 2.09412 -0.00036 -0.00001 0.00062 0.00034 2.09447 A32 2.07590 0.00090 0.00015 0.00276 0.00304 2.07894 A33 2.11282 -0.00053 -0.00014 -0.00330 -0.00331 2.10950 A34 2.09637 0.00006 -0.00026 0.00335 0.00313 2.09950 A35 2.09486 -0.00053 0.00000 -0.00294 -0.00297 2.09189 A36 2.09172 0.00048 0.00027 -0.00032 -0.00007 2.09165 A37 2.10116 -0.00062 0.00064 -0.01009 -0.00884 2.09232 A38 2.09800 -0.00038 -0.00036 0.00117 0.00047 2.09846 A39 2.08298 0.00100 -0.00025 0.00843 0.00786 2.09084 A40 2.07977 0.00175 -0.00100 0.01544 0.01314 2.09291 A41 2.08784 -0.00018 -0.00319 0.02626 0.02046 2.10830 A42 2.09306 -0.00074 0.00182 -0.01416 -0.01514 2.07792 A43 2.10461 -0.00030 0.00041 -0.00593 -0.00490 2.09971 A44 2.07919 0.00102 -0.00018 0.00833 0.00782 2.08701 A45 2.09635 -0.00069 -0.00019 -0.00138 -0.00194 2.09442 A46 1.85553 -0.00231 -0.00117 -0.00599 -0.00716 1.84837 D1 1.16176 -0.00120 -0.00278 0.04877 0.04621 1.20797 D2 -1.98413 -0.00038 -0.00249 0.08649 0.08386 -1.90027 D3 -3.02870 0.00090 -0.00254 0.06402 0.06165 -2.96704 D4 0.10859 0.00172 -0.00224 0.10173 0.09930 0.20790 D5 -0.96162 0.00107 -0.00276 0.06909 0.06648 -0.89514 D6 2.17567 0.00189 -0.00246 0.10680 0.10413 2.27980 D7 0.95573 0.00058 0.00066 -0.00177 -0.00123 0.95450 D8 -2.24855 0.00068 0.00107 0.00252 0.00358 -2.24497 D9 -1.09208 0.00025 0.00047 -0.00992 -0.00948 -1.10157 D10 1.98682 0.00036 0.00088 -0.00562 -0.00467 1.98215 D11 3.05852 -0.00106 0.00084 -0.02170 -0.02087 3.03765 D12 -0.14576 -0.00096 0.00126 -0.01741 -0.01606 -0.16182 D13 -3.10602 0.00129 -0.00050 0.02318 0.02264 -3.08337 D14 -1.00150 -0.00045 -0.00034 0.01994 0.01961 -0.98189 D15 1.13224 0.00059 -0.00062 0.02478 0.02420 1.15644 D16 -3.11467 0.00048 -0.00051 0.02571 0.02546 -3.08920 D17 0.05207 0.00043 -0.00096 0.02697 0.02628 0.07835 D18 0.03120 -0.00031 -0.00080 -0.01162 -0.01269 0.01851 D19 -3.08525 -0.00036 -0.00125 -0.01036 -0.01188 -3.09712 D20 -3.12921 0.00010 -0.00022 0.00310 0.00289 -3.12633 D21 0.01443 0.00004 -0.00026 0.00206 0.00180 0.01623 D22 -0.01169 0.00012 0.00021 0.00188 0.00209 -0.00960 D23 3.13195 0.00007 0.00017 0.00084 0.00101 3.13296 D24 3.12466 0.00002 0.00030 -0.00282 -0.00251 3.12215 D25 -0.02067 -0.00025 0.00031 -0.01030 -0.00999 -0.03066 D26 0.00898 -0.00011 -0.00017 -0.00175 -0.00192 0.00706 D27 -3.13635 -0.00039 -0.00015 -0.00924 -0.00940 3.13744 D28 0.00565 0.00000 -0.00011 0.00029 0.00018 0.00583 D29 -3.13809 -0.00004 -0.00006 -0.00069 -0.00076 -3.13885 D30 -3.13806 0.00005 -0.00006 0.00136 0.00130 -3.13676 D31 0.00138 0.00002 -0.00002 0.00038 0.00036 0.00174 D32 0.00310 -0.00010 -0.00004 -0.00251 -0.00256 0.00054 D33 3.14158 0.00000 0.00002 0.00018 0.00019 -3.14141 D34 -3.13633 -0.00007 -0.00009 -0.00153 -0.00163 -3.13796 D35 0.00215 0.00004 -0.00003 0.00116 0.00113 0.00328 D36 -0.00580 0.00011 0.00009 0.00264 0.00273 -0.00307 D37 3.13829 0.00012 0.00008 0.00295 0.00302 3.14131 D38 3.13890 0.00000 0.00003 -0.00005 -0.00002 3.13888 D39 -0.00020 0.00002 0.00002 0.00025 0.00027 0.00007 D40 -0.00026 -0.00001 0.00002 -0.00053 -0.00051 -0.00077 D41 -3.13817 0.00026 0.00000 0.00685 0.00685 -3.13132 D42 3.13885 -0.00002 0.00003 -0.00083 -0.00080 3.13805 D43 0.00094 0.00025 0.00002 0.00654 0.00656 0.00749 D44 3.06037 0.00029 0.00057 0.01010 0.01063 3.07099 D45 -0.05331 0.00024 0.00043 0.00718 0.00761 -0.04569 D46 -0.01975 0.00015 0.00017 0.00566 0.00572 -0.01403 D47 -3.13342 0.00010 0.00003 0.00274 0.00271 -3.13072 D48 -3.08632 0.00023 -0.00067 0.00798 0.00723 -3.07909 D49 -0.02818 0.00074 -0.00010 0.02188 0.02195 -0.00623 D50 -0.00813 0.00035 -0.00026 0.01244 0.01220 0.00407 D51 3.05002 0.00086 0.00031 0.02635 0.02691 3.07693 D52 0.04254 -0.00034 -0.00023 -0.00997 -0.01027 0.03227 D53 -3.12202 -0.00022 -0.00021 -0.00541 -0.00549 -3.12752 D54 -3.12758 -0.00027 -0.00008 -0.00689 -0.00710 -3.13468 D55 -0.00895 -0.00014 -0.00006 -0.00233 -0.00232 -0.01127 D56 -0.03754 0.00000 0.00035 -0.00341 -0.00282 -0.04036 D57 -3.12959 0.00011 -0.00056 0.00790 0.00769 -3.12190 D58 3.12697 -0.00011 0.00034 -0.00793 -0.00756 3.11942 D59 0.03493 0.00000 -0.00058 0.00338 0.00295 0.03788 D60 0.00967 0.00048 -0.00042 0.02106 0.02056 0.03023 D61 2.92478 0.00448 -0.00714 0.15561 0.14941 3.07418 D62 3.10214 0.00032 0.00049 0.00965 0.00989 3.11203 D63 -0.26594 0.00433 -0.00624 0.14421 0.13874 -0.12721 D64 0.01316 -0.00067 0.00037 -0.02564 -0.02536 -0.01221 D65 -3.04417 -0.00127 -0.00020 -0.04015 -0.04061 -3.08477 D66 -2.90126 -0.00476 0.00853 -0.16596 -0.15660 -3.05785 D67 0.32460 -0.00537 0.00796 -0.18046 -0.17184 0.15276 Item Value Threshold Converged? Maximum Force 0.024422 0.000450 NO RMS Force 0.003553 0.000300 NO Maximum Displacement 0.276954 0.001800 NO RMS Displacement 0.060714 0.001200 NO Predicted change in Energy=-3.967090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100005 -0.024661 -0.051117 2 6 0 -0.033772 -0.068872 1.472707 3 6 0 1.205383 0.014670 2.306377 4 6 0 1.051157 -0.093826 3.695620 5 6 0 2.157464 -0.006926 4.533710 6 6 0 3.430088 0.196220 3.996511 7 6 0 3.587912 0.312373 2.616080 8 6 0 2.483275 0.223115 1.770785 9 1 0 2.629026 0.306550 0.699190 10 1 0 4.577740 0.470971 2.193609 11 1 0 4.295705 0.264081 4.651636 12 1 0 2.029421 -0.094704 5.610366 13 1 0 0.051694 -0.247065 4.091673 14 8 0 -1.140141 -0.206465 1.984700 15 6 0 0.753281 -1.287444 -0.564521 16 6 0 0.189804 -2.521259 -0.218463 17 6 0 0.716532 -3.699465 -0.743295 18 6 0 1.829063 -3.659729 -1.583544 19 6 0 2.387772 -2.432582 -1.938888 20 6 0 1.854361 -1.249125 -1.423718 21 1 0 2.255623 -0.286545 -1.741640 22 1 0 3.290464 -2.386084 -2.540965 23 1 0 2.228366 -4.578464 -2.007439 24 1 0 0.268650 -4.655793 -0.483192 25 1 0 -0.674253 -2.541957 0.443344 26 8 0 -1.219369 0.116125 -0.562578 27 1 0 -1.133875 0.089454 -1.532711 28 1 0 0.714253 0.852856 -0.316114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530323 0.000000 3 C 2.604071 1.495824 0.000000 4 C 3.866201 2.473669 1.401982 0.000000 5 C 5.025345 3.764982 2.422383 1.390633 0.000000 6 C 5.246096 4.293970 2.799790 2.415362 1.396217 7 C 4.403751 3.816968 2.420948 2.786670 2.413594 8 C 3.010099 2.551398 1.401183 2.420000 2.791563 9 H 2.658686 2.798172 2.166796 3.410069 3.876104 10 H 5.033344 4.698635 3.404955 3.874509 3.400322 11 H 6.308974 5.381525 3.887485 3.401345 2.158570 12 H 5.981633 4.623597 3.406955 2.150174 1.087790 13 H 4.149037 2.626412 2.141679 1.085941 2.165025 14 O 2.390724 1.226834 2.377784 2.782396 4.172705 15 C 1.511612 2.500933 3.184643 4.434214 5.440902 16 C 2.503811 2.987347 3.719832 4.685553 5.725094 17 C 3.789907 4.319123 4.830556 5.728575 6.599842 18 C 4.307168 5.070018 5.387177 6.417973 7.132434 19 C 3.820424 4.805203 5.040769 6.245318 6.916023 20 C 2.541871 3.653398 3.991485 5.309188 6.093101 21 H 2.751934 3.952307 4.192872 5.572403 6.282343 22 H 4.685584 5.703471 5.797233 7.011700 7.549511 23 H 5.393907 6.129038 6.383759 7.350012 7.980640 24 H 4.654301 4.995683 5.520181 6.235891 7.095696 25 H 2.679691 2.754261 3.679710 4.421277 5.583556 26 O 1.422027 2.362679 3.757741 4.830282 6.114761 27 H 1.931477 3.204345 4.496255 5.669515 6.902439 28 H 1.103432 2.146860 2.796645 4.135665 5.132532 6 7 8 9 10 6 C 0.000000 7 C 1.394270 0.000000 8 C 2.418891 1.393813 0.000000 9 H 3.395026 2.143354 1.084676 0.000000 10 H 2.154773 1.087839 2.151046 2.461262 0.000000 11 H 1.087698 2.155642 3.403804 4.289692 2.482790 12 H 2.156625 3.400052 3.879352 4.963888 4.299784 13 H 3.408681 3.872362 3.394139 4.296287 4.960173 14 O 5.009644 4.798158 3.655057 4.015264 5.761660 15 C 5.492682 4.550908 3.275411 2.766984 5.032473 16 C 5.970773 5.254640 4.092518 3.845568 5.833139 17 C 6.708614 5.968674 4.982831 4.667607 6.397411 18 C 6.969120 6.042184 5.172620 4.645664 6.235767 19 C 6.574646 5.451866 4.563279 3.810578 5.504917 20 C 5.826733 4.665130 3.573216 2.743532 4.843612 21 H 5.876972 4.596022 3.556502 2.539457 4.631657 22 H 7.030390 5.827972 5.103985 4.264549 5.677678 23 H 7.764609 6.866264 6.115154 5.599083 6.976041 24 H 7.321507 6.730948 5.812807 5.620877 7.212297 25 H 6.080150 5.570820 4.402011 4.369337 6.302745 26 O 6.512231 5.766484 4.377854 4.054438 6.428760 27 H 7.170317 6.289470 4.900482 4.380403 6.830341 28 H 5.138644 4.140991 2.807341 2.235095 4.622887 11 12 13 14 15 11 H 0.000000 12 H 2.486751 0.000000 13 H 4.311201 2.498208 0.000000 14 O 6.073087 4.817060 2.421045 0.000000 15 C 6.493404 6.417194 4.822318 3.354413 0.000000 16 C 6.952295 6.576290 4.875275 3.461351 1.399844 17 C 7.591143 7.422060 5.978126 4.805231 2.418916 18 C 7.769047 8.031307 6.856633 5.785635 2.797044 19 C 7.372056 7.911088 6.826522 5.726806 2.423177 20 C 6.720110 7.130334 5.888401 4.655265 1.397163 21 H 6.733432 7.357986 6.235896 5.042145 2.155096 22 H 7.730938 8.560657 7.684851 6.697958 3.398624 23 H 8.489253 8.841642 7.790898 6.811636 3.884418 24 H 8.172441 7.812509 6.357149 5.279366 3.404007 25 H 7.091125 6.324319 4.370793 2.836786 2.151151 26 O 7.591177 6.978848 4.838344 2.568846 2.421023 27 H 8.231463 7.814339 5.757822 3.529842 2.528754 28 H 6.152398 6.144160 4.591014 3.139217 2.155020 16 17 18 19 20 16 C 0.000000 17 C 1.393220 0.000000 18 C 2.418002 1.394748 0.000000 19 C 2.792631 2.414016 1.394387 0.000000 20 C 2.416964 2.786000 2.416030 1.396602 0.000000 21 H 3.403178 3.874727 3.403721 2.159131 1.090250 22 H 3.876388 3.403192 2.162064 1.086054 2.145533 23 H 3.404154 2.157856 1.087751 2.152886 3.400751 24 H 2.152333 1.087574 2.153557 3.398882 3.873559 25 H 1.088582 2.163844 3.409441 3.881107 3.398709 26 O 3.009979 4.282417 4.959071 4.626186 3.471784 27 H 3.208613 4.289882 4.778908 4.350591 3.276161 28 H 3.416026 4.572320 4.817946 4.028419 2.635328 21 22 23 24 25 21 H 0.000000 22 H 2.473435 0.000000 23 H 4.300228 2.493839 0.000000 24 H 4.962064 4.303182 2.483907 0.000000 25 H 4.294789 4.964815 4.310324 2.493159 0.000000 26 O 3.691598 5.523917 6.001138 4.999170 2.893861 27 H 3.416683 5.169105 5.772304 5.058255 3.322705 28 H 2.388761 4.698676 5.886625 5.529168 3.745595 26 27 28 26 O 0.000000 27 H 0.974257 0.000000 28 H 2.083845 2.340612 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.672588 1.258268 -0.907347 2 6 0 0.593742 1.442040 -0.067987 3 6 0 1.611709 0.346146 -0.052243 4 6 0 2.728066 0.520874 0.777679 5 6 0 3.723489 -0.448857 0.828832 6 6 0 3.620697 -1.601379 0.047456 7 6 0 2.516220 -1.776469 -0.785288 8 6 0 1.513847 -0.809452 -0.838585 9 1 0 0.658253 -0.969484 -1.485786 10 1 0 2.432535 -2.672905 -1.395856 11 1 0 4.398951 -2.360209 0.087274 12 1 0 4.585171 -0.306691 1.477353 13 1 0 2.789398 1.426913 1.373161 14 8 0 0.739849 2.459385 0.601925 15 6 0 -1.559036 0.191638 -0.306115 16 6 0 -1.946173 0.319209 1.033069 17 6 0 -2.830168 -0.600394 1.593376 18 6 0 -3.303200 -1.672457 0.836908 19 6 0 -2.928143 -1.798254 -0.500187 20 6 0 -2.051473 -0.871056 -1.067858 21 1 0 -1.798858 -0.936857 -2.126396 22 1 0 -3.236642 -2.659455 -1.085571 23 1 0 -4.007552 -2.379506 1.269543 24 1 0 -3.139586 -0.491445 2.630299 25 1 0 -1.566160 1.155725 1.616887 26 8 0 -1.326245 2.521058 -0.923337 27 1 0 -2.157584 2.385165 -1.412810 28 1 0 -0.368693 0.966054 -1.927063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8252606 0.3850080 0.3153536 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.8966443645 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003414 0.003705 -0.005018 Ang= 0.81 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.853956190 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154470952 words. Actual scratch disk usage= 1138638376 words. GetIJB would need an additional 55139062 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055683688D+00 E2= -0.2893577392D+00 alpha-beta T2 = 0.5401897468D+00 E2= -0.1551504752D+01 beta-beta T2 = 0.1055683688D+00 E2= -0.2893577392D+00 ANorm= 0.1323376925D+01 E2 = -0.2130220231D+01 EUMP2 = -0.68898417642037D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=7.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.63D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=6.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-05 Max=2.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.54D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.31D-06 Max=5.47D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.00D-07 Max=8.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-07 Max=3.60D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.23D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=3.29D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.54D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=5.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.43D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=5.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.26D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.78D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.43D-11 Max=4.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000587655 0.002367052 -0.000693460 2 6 0.002532037 -0.001692251 -0.001745341 3 6 -0.001374154 0.000581254 0.000229804 4 6 -0.001223011 -0.000184897 -0.000036334 5 6 -0.000558670 -0.000330452 0.002067853 6 6 0.001325004 0.000262743 0.001094508 7 6 0.001870467 -0.000081410 -0.001201788 8 6 -0.000140089 0.000639248 -0.001703209 9 1 0.000397616 -0.000313843 -0.000272354 10 1 -0.000284905 0.000011061 0.000068245 11 1 -0.000135278 0.000024985 -0.000069594 12 1 -0.000032870 -0.000012101 -0.000254308 13 1 -0.000292587 -0.000084747 0.000323775 14 8 -0.001815080 -0.000895108 0.002221949 15 6 -0.000262197 0.001198846 0.001892087 16 6 -0.001100871 -0.000540400 0.000886646 17 6 -0.002426554 -0.001648207 0.001703482 18 6 0.001386668 -0.001038157 -0.004157437 19 6 0.003562260 0.002623659 0.004448937 20 6 -0.001642867 0.001172698 -0.002693272 21 1 0.001626362 -0.000367508 0.001667498 22 1 -0.001263701 -0.001315696 -0.003910783 23 1 0.000638949 -0.000125223 0.001576871 24 1 0.000025438 0.000133122 0.000412876 25 1 -0.000235650 -0.000202393 -0.000596406 26 8 -0.000414328 0.001261178 -0.000686116 27 1 -0.000210487 -0.000650041 0.000039378 28 1 0.000636153 -0.000793410 -0.000613508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448937 RMS 0.001422624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420857 RMS 0.000813711 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.19D-03 DEPred=-3.97D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1651D+00 Trust test= 1.06D+00 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00580 0.01267 0.01499 0.01917 Eigenvalues --- 0.02030 0.02601 0.02740 0.02805 0.02820 Eigenvalues --- 0.02821 0.02827 0.02836 0.02840 0.02852 Eigenvalues --- 0.02854 0.02857 0.02859 0.02862 0.02862 Eigenvalues --- 0.02868 0.02887 0.03022 0.06028 0.06403 Eigenvalues --- 0.08167 0.13666 0.15949 0.15973 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16252 0.18009 0.19928 0.21982 Eigenvalues --- 0.21996 0.22003 0.22101 0.23462 0.23616 Eigenvalues --- 0.24845 0.24919 0.24970 0.26188 0.29113 Eigenvalues --- 0.30961 0.31887 0.33143 0.33219 0.33229 Eigenvalues --- 0.33244 0.33250 0.33255 0.33322 0.33340 Eigenvalues --- 0.33356 0.33663 0.42826 0.47098 0.48266 Eigenvalues --- 0.50387 0.50443 0.50504 0.51452 0.53076 Eigenvalues --- 0.55995 0.56273 0.56461 0.56608 0.56713 Eigenvalues --- 0.56887 0.57067 0.98081 RFO step: Lambda=-8.21410904D-04 EMin= 3.54070142D-03 Quartic linear search produced a step of 0.28219. Iteration 1 RMS(Cart)= 0.05730200 RMS(Int)= 0.00087327 Iteration 2 RMS(Cart)= 0.00180882 RMS(Int)= 0.00023287 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00023287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89189 0.00076 -0.00126 0.00358 0.00232 2.89421 R2 2.85653 -0.00019 0.00229 -0.00253 -0.00025 2.85629 R3 2.68724 0.00087 -0.00069 0.00158 0.00089 2.68813 R4 2.08518 -0.00013 0.00035 -0.00078 -0.00043 2.08475 R5 2.82670 -0.00021 0.00646 -0.00421 0.00225 2.82895 R6 2.31838 0.00266 0.00164 0.00167 0.00331 2.32169 R7 2.64936 0.00124 0.00399 -0.00047 0.00352 2.65289 R8 2.64785 0.00177 0.00354 0.00097 0.00451 2.65237 R9 2.62792 0.00135 0.00333 0.00024 0.00356 2.63148 R10 2.05213 0.00040 -0.00083 0.00221 0.00138 2.05351 R11 2.63847 0.00187 0.00308 0.00165 0.00473 2.64320 R12 2.05563 -0.00025 -0.00004 -0.00081 -0.00086 2.05477 R13 2.63479 0.00198 0.00282 0.00213 0.00494 2.63973 R14 2.05545 -0.00015 -0.00003 -0.00049 -0.00052 2.05493 R15 2.63392 0.00141 0.00328 0.00049 0.00378 2.63770 R16 2.05572 -0.00028 0.00000 -0.00100 -0.00100 2.05472 R17 2.04974 0.00030 -0.00020 0.00145 0.00125 2.05099 R18 2.64532 0.00189 0.00313 0.00168 0.00461 2.64993 R19 2.64026 0.00189 0.00412 0.00089 0.00503 2.64528 R20 2.63280 0.00080 0.00262 -0.00018 0.00223 2.63503 R21 2.05712 -0.00017 0.00005 -0.00069 -0.00063 2.05649 R22 2.63569 0.00342 0.00437 0.00415 0.00851 2.64420 R23 2.05522 -0.00003 0.00029 -0.00031 -0.00002 2.05520 R24 2.63501 0.00176 -0.00099 0.00275 0.00196 2.63697 R25 2.05555 -0.00027 -0.00055 -0.00059 -0.00114 2.05442 R26 2.63920 0.00106 0.00160 0.00058 0.00240 2.64160 R27 2.05234 0.00106 0.00138 0.00235 0.00373 2.05608 R28 2.06027 -0.00021 -0.00025 -0.00073 -0.00098 2.05929 R29 1.84108 -0.00004 -0.01498 0.01149 -0.00349 1.83759 A1 1.93034 -0.00280 -0.00349 -0.01808 -0.02161 1.90873 A2 1.85448 0.00114 0.00133 0.00831 0.00966 1.86414 A3 1.88681 0.00123 -0.00154 0.01194 0.01020 1.89700 A4 1.94070 0.00100 0.00455 0.00242 0.00704 1.94774 A5 1.92006 -0.00014 -0.00209 -0.00659 -0.00871 1.91135 A6 1.92983 -0.00041 0.00123 0.00264 0.00380 1.93363 A7 2.07252 -0.00014 -0.00371 0.00053 -0.00324 2.06927 A8 2.09166 0.00151 -0.00382 0.01206 0.00818 2.09984 A9 2.11851 -0.00136 0.00739 -0.01221 -0.00488 2.11363 A10 2.04521 -0.00025 0.00337 -0.00390 -0.00054 2.04467 A11 2.15411 -0.00021 -0.00169 0.00013 -0.00157 2.15254 A12 2.08358 0.00046 -0.00169 0.00389 0.00221 2.08579 A13 2.10000 -0.00007 0.00071 -0.00136 -0.00065 2.09935 A14 2.06413 0.00023 -0.00027 0.00184 0.00157 2.06570 A15 2.11906 -0.00016 -0.00044 -0.00048 -0.00092 2.11814 A16 2.09709 -0.00016 0.00000 -0.00098 -0.00098 2.09611 A17 2.09187 0.00001 0.00052 -0.00036 0.00017 2.09204 A18 2.09422 0.00015 -0.00052 0.00133 0.00081 2.09503 A19 2.09005 0.00017 0.00009 0.00133 0.00141 2.09146 A20 2.09753 -0.00011 0.00016 -0.00098 -0.00082 2.09671 A21 2.09560 -0.00006 -0.00024 -0.00035 -0.00059 2.09501 A22 2.10064 -0.00014 -0.00046 -0.00012 -0.00057 2.10007 A23 2.09399 0.00012 -0.00032 0.00085 0.00054 2.09452 A24 2.08856 0.00002 0.00077 -0.00073 0.00004 2.08860 A25 2.09498 -0.00026 0.00135 -0.00275 -0.00141 2.09357 A26 2.10787 0.00045 -0.00024 0.00338 0.00311 2.11099 A27 2.08028 -0.00019 -0.00112 -0.00071 -0.00185 2.07843 A28 2.06961 -0.00003 0.00004 0.00040 0.00041 2.07002 A29 2.12532 -0.00020 0.00080 -0.00130 -0.00053 2.12480 A30 2.08682 0.00024 -0.00078 0.00100 0.00028 2.08710 A31 2.09447 0.00010 0.00010 0.00069 0.00060 2.09507 A32 2.07894 0.00021 0.00086 0.00092 0.00187 2.08081 A33 2.10950 -0.00030 -0.00093 -0.00153 -0.00238 2.10712 A34 2.09950 -0.00039 0.00088 -0.00179 -0.00090 2.09860 A35 2.09189 -0.00010 -0.00084 -0.00080 -0.00164 2.09026 A36 2.09165 0.00048 -0.00002 0.00259 0.00256 2.09421 A37 2.09232 0.00011 -0.00249 0.00166 -0.00048 2.09184 A38 2.09846 -0.00049 0.00013 -0.00297 -0.00313 2.09533 A39 2.09084 0.00041 0.00222 0.00264 0.00457 2.09541 A40 2.09291 -0.00011 0.00371 -0.00128 0.00170 2.09461 A41 2.10830 -0.00153 0.00577 -0.01084 -0.00680 2.10150 A42 2.07792 0.00176 -0.00427 0.01482 0.00882 2.08674 A43 2.09971 0.00007 -0.00138 0.00016 -0.00092 2.09879 A44 2.08701 0.00029 0.00221 0.00225 0.00403 2.09104 A45 2.09442 -0.00031 -0.00055 -0.00057 -0.00155 2.09286 A46 1.84837 0.00024 -0.00202 0.00340 0.00138 1.84975 D1 1.20797 -0.00010 0.01304 0.05539 0.06848 1.27645 D2 -1.90027 -0.00012 0.02366 0.04284 0.06645 -1.83382 D3 -2.96704 0.00023 0.01740 0.05320 0.07060 -2.89645 D4 0.20790 0.00022 0.02802 0.04066 0.06857 0.27647 D5 -0.89514 0.00098 0.01876 0.06682 0.08570 -0.80944 D6 2.27980 0.00097 0.02939 0.05428 0.08367 2.36347 D7 0.95450 0.00023 -0.00035 0.01821 0.01776 0.97227 D8 -2.24497 0.00029 0.00101 0.02029 0.02122 -2.22375 D9 -1.10157 -0.00003 -0.00268 0.01786 0.01517 -1.08640 D10 1.98215 0.00002 -0.00132 0.01994 0.01863 2.00077 D11 3.03765 -0.00010 -0.00589 0.01744 0.01163 3.04929 D12 -0.16182 -0.00005 -0.00453 0.01952 0.01509 -0.14673 D13 -3.08337 0.00173 0.00639 0.03702 0.04339 -3.03999 D14 -0.98189 -0.00039 0.00553 0.02162 0.02715 -0.95474 D15 1.15644 -0.00016 0.00683 0.01673 0.02357 1.18001 D16 -3.08920 -0.00010 0.00719 -0.01189 -0.00463 -3.09384 D17 0.07835 -0.00022 0.00742 -0.01736 -0.00987 0.06848 D18 0.01851 -0.00003 -0.00358 0.00133 -0.00233 0.01618 D19 -3.09712 -0.00015 -0.00335 -0.00414 -0.00756 -3.10469 D20 -3.12633 -0.00005 0.00081 -0.00314 -0.00234 -3.12866 D21 0.01623 -0.00005 0.00051 -0.00277 -0.00227 0.01396 D22 -0.00960 0.00005 0.00059 0.00204 0.00263 -0.00697 D23 3.13296 0.00005 0.00028 0.00241 0.00270 3.13565 D24 3.12215 0.00011 -0.00071 0.00570 0.00500 3.12715 D25 -0.03066 -0.00012 -0.00282 -0.00295 -0.00577 -0.03643 D26 0.00706 0.00000 -0.00054 0.00023 -0.00031 0.00674 D27 3.13744 -0.00023 -0.00265 -0.00842 -0.01109 3.12635 D28 0.00583 -0.00002 0.00005 -0.00080 -0.00075 0.00507 D29 -3.13885 -0.00002 -0.00021 -0.00058 -0.00080 -3.13965 D30 -3.13676 -0.00002 0.00037 -0.00118 -0.00082 -3.13758 D31 0.00174 -0.00002 0.00010 -0.00096 -0.00086 0.00088 D32 0.00054 -0.00007 -0.00072 -0.00274 -0.00346 -0.00292 D33 -3.14141 0.00000 0.00005 -0.00021 -0.00015 -3.14156 D34 -3.13796 -0.00007 -0.00046 -0.00296 -0.00342 -3.14138 D35 0.00328 0.00000 0.00032 -0.00042 -0.00011 0.00317 D36 -0.00307 0.00013 0.00077 0.00503 0.00580 0.00273 D37 3.14131 0.00007 0.00085 0.00250 0.00335 -3.13853 D38 3.13888 0.00006 -0.00001 0.00249 0.00249 3.14137 D39 0.00007 0.00000 0.00008 -0.00004 0.00004 0.00011 D40 -0.00077 -0.00009 -0.00014 -0.00376 -0.00390 -0.00467 D41 -3.13132 0.00013 0.00193 0.00472 0.00664 -3.12468 D42 3.13805 -0.00003 -0.00023 -0.00124 -0.00146 3.13659 D43 0.00749 0.00019 0.00185 0.00725 0.00908 0.01658 D44 3.07099 0.00035 0.00300 0.01471 0.01771 3.08870 D45 -0.04569 0.00026 0.00215 0.01115 0.01330 -0.03239 D46 -0.01403 0.00031 0.00161 0.01275 0.01436 0.00033 D47 -3.13072 0.00023 0.00076 0.00919 0.00995 -3.12077 D48 -3.07909 -0.00018 0.00204 -0.01022 -0.00821 -3.08730 D49 -0.00623 0.00060 0.00619 0.02060 0.02686 0.02062 D50 0.00407 -0.00014 0.00344 -0.00813 -0.00472 -0.00065 D51 3.07693 0.00064 0.00759 0.02268 0.03035 3.10727 D52 0.03227 -0.00041 -0.00290 -0.01497 -0.01786 0.01440 D53 -3.12752 -0.00036 -0.00155 -0.01474 -0.01626 3.13941 D54 -3.13468 -0.00031 -0.00200 -0.01131 -0.01332 3.13518 D55 -0.01127 -0.00027 -0.00066 -0.01108 -0.01172 -0.02300 D56 -0.04036 0.00030 -0.00080 0.01236 0.01158 -0.02879 D57 -3.12190 -0.00025 0.00217 -0.01336 -0.01112 -3.13301 D58 3.11942 0.00026 -0.00213 0.01216 0.01001 3.12943 D59 0.03788 -0.00029 0.00083 -0.01356 -0.01268 0.02520 D60 0.03023 -0.00011 0.00580 -0.00763 -0.00183 0.02840 D61 3.07418 0.00145 0.04216 0.02552 0.06776 -3.14125 D62 3.11203 0.00041 0.00279 0.01778 0.02060 3.13262 D63 -0.12721 0.00197 0.03915 0.05092 0.09018 -0.03703 D64 -0.01221 0.00003 -0.00716 0.00561 -0.00155 -0.01376 D65 -3.08477 -0.00078 -0.01146 -0.02545 -0.03688 -3.12165 D66 -3.05785 -0.00132 -0.04419 -0.02554 -0.06968 -3.12754 D67 0.15276 -0.00213 -0.04849 -0.05660 -0.10500 0.04776 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.253981 0.001800 NO RMS Displacement 0.057261 0.001200 NO Predicted change in Energy=-6.442213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116937 -0.026240 -0.048310 2 6 0 -0.017998 -0.113726 1.474776 3 6 0 1.217506 0.009895 2.311019 4 6 0 1.068273 -0.133503 3.699527 5 6 0 2.171992 -0.015358 4.540334 6 6 0 3.436000 0.253281 4.005044 7 6 0 3.589173 0.399338 2.624285 8 6 0 2.486541 0.281743 1.776546 9 1 0 2.631168 0.383157 0.705680 10 1 0 4.570949 0.605371 2.204866 11 1 0 4.298283 0.345622 4.661115 12 1 0 2.048930 -0.129478 5.614639 13 1 0 0.076475 -0.338188 4.093604 14 8 0 -1.115290 -0.314677 1.989548 15 6 0 0.746838 -1.297557 -0.569423 16 6 0 0.140403 -2.523303 -0.259297 17 6 0 0.659559 -3.709575 -0.776579 18 6 0 1.796285 -3.684825 -1.592140 19 6 0 2.391902 -2.465360 -1.916724 20 6 0 1.873443 -1.274491 -1.399927 21 1 0 2.328391 -0.321625 -1.669343 22 1 0 3.275841 -2.435614 -2.550424 23 1 0 2.193780 -4.610718 -2.000326 24 1 0 0.186895 -4.657900 -0.531494 25 1 0 -0.746715 -2.532726 0.370952 26 8 0 -1.194389 0.159328 -0.567433 27 1 0 -1.107450 0.119114 -1.535113 28 1 0 0.761907 0.833463 -0.297276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531552 0.000000 3 C 2.603650 1.497016 0.000000 4 C 3.868181 2.475862 1.403847 0.000000 5 C 5.027825 3.768737 2.425185 1.392519 0.000000 6 C 5.246331 4.297331 2.801905 2.418486 1.398720 7 C 4.402307 3.820509 2.423759 2.791952 2.419011 8 C 3.006656 2.553464 1.403572 2.425236 2.797451 9 H 2.656589 2.802942 2.171378 3.416533 3.882554 10 H 5.031299 4.701975 3.407557 3.879263 3.405100 11 H 6.308774 5.384612 3.889325 3.403994 2.160094 12 H 5.984333 4.627192 3.409485 2.151594 1.087336 13 H 4.153842 2.630127 2.144929 1.086672 2.166789 14 O 2.398842 1.228585 2.377104 2.779352 4.171609 15 C 1.511483 2.482978 3.198110 4.436471 5.457538 16 C 2.506070 2.972904 3.766134 4.716394 5.783908 17 C 3.793649 4.296256 4.866110 5.743768 6.648628 18 C 4.311481 5.044834 5.405608 6.414330 7.156353 19 C 3.823054 4.779129 5.037848 6.223490 6.909737 20 C 2.543681 3.631645 3.981335 5.287209 6.079576 21 H 2.757812 3.928644 4.145751 5.517975 6.219191 22 H 4.695140 5.695856 5.818152 7.016763 7.573306 23 H 5.398248 6.098461 6.394597 7.334885 7.993625 24 H 4.657320 4.971581 5.561505 6.256878 7.156622 25 H 2.684054 2.756995 3.753258 4.486632 5.678005 26 O 1.422497 2.372566 3.758331 4.838629 6.119830 27 H 1.931536 3.209447 4.495563 5.674420 6.905351 28 H 1.103205 2.155362 2.772912 4.123508 5.109922 6 7 8 9 10 6 C 0.000000 7 C 1.396885 0.000000 8 C 2.422495 1.395811 0.000000 9 H 3.398591 2.144547 1.085337 0.000000 10 H 2.157015 1.087312 2.152429 2.461644 0.000000 11 H 1.087423 2.157406 3.406939 4.292569 2.484950 12 H 2.158996 3.405027 3.884786 4.969876 4.304316 13 H 3.412343 3.878387 3.400219 4.304047 4.965675 14 O 5.009894 4.800487 3.657085 4.021347 5.764214 15 C 5.528331 4.599793 3.320290 2.828673 5.093294 16 C 6.062588 5.361985 4.185368 3.947480 5.957385 17 C 6.802703 6.085366 5.078083 4.778576 6.542687 18 C 7.037458 6.137840 5.249587 4.746103 6.365674 19 C 6.599128 5.500974 4.603887 3.879214 5.582575 20 C 5.830041 4.683985 3.589949 2.784874 4.879032 21 H 5.809989 4.532615 3.501887 2.495821 4.571420 22 H 7.087310 5.908701 5.170076 4.354686 5.791173 23 H 7.827264 6.959512 6.187620 5.696715 7.109301 24 H 7.433475 6.863678 5.917388 5.737362 7.376287 25 H 6.201900 5.698634 4.511194 4.474876 6.441153 26 O 6.508215 5.755618 4.365600 4.038044 6.412778 27 H 7.166190 6.279919 4.889816 4.366708 6.816752 28 H 5.098758 4.088694 2.753088 2.168601 4.563063 11 12 13 14 15 11 H 0.000000 12 H 2.488879 0.000000 13 H 4.314316 2.499536 0.000000 14 O 6.072894 4.815378 2.418245 0.000000 15 C 6.532330 6.426700 4.807660 3.313896 0.000000 16 C 7.051890 6.623895 4.870992 3.392948 1.402282 17 C 7.697627 7.456213 5.951884 4.725133 2.422470 18 C 7.849058 8.040024 6.818021 5.715213 2.801132 19 C 7.402964 7.892744 6.783075 5.673164 2.425947 20 C 6.726132 7.109570 5.855309 4.619774 1.399824 21 H 6.663362 7.291872 6.187322 5.024586 2.159531 22 H 7.796599 8.572737 7.666697 6.662714 3.408137 23 H 8.565573 8.836865 7.737795 6.732385 3.888208 24 H 8.300718 7.858035 6.329584 5.187959 3.406887 25 H 7.220969 6.409952 4.399066 2.770459 2.154217 26 O 7.585636 6.987169 4.856735 2.601747 2.427113 27 H 8.225965 7.819430 5.770031 3.551263 2.525450 28 H 6.109795 6.126534 4.595912 3.173588 2.148380 16 17 18 19 20 16 C 0.000000 17 C 1.394398 0.000000 18 C 2.422303 1.399249 0.000000 19 C 2.796368 2.418474 1.395425 0.000000 20 C 2.421570 2.791364 2.419217 1.397873 0.000000 21 H 3.409238 3.880751 3.405908 2.158895 1.089731 22 H 3.884318 3.407996 2.160538 1.088030 2.153734 23 H 3.406588 2.159502 1.087150 2.156109 3.404924 24 H 2.152384 1.087565 2.159162 3.404138 3.878927 25 H 1.088246 2.163194 3.412904 3.884446 3.403586 26 O 3.012163 4.295262 4.977114 4.644465 3.487187 27 H 3.188607 4.284455 4.785905 4.366989 3.293347 28 H 3.414028 4.569398 4.812643 4.020165 2.625799 21 22 23 24 25 21 H 0.000000 22 H 2.478491 0.000000 23 H 4.303950 2.490892 0.000000 24 H 4.968298 4.307693 2.487425 0.000000 25 H 4.302098 4.972407 4.311324 2.490461 0.000000 26 O 3.722298 5.536148 6.023803 5.011478 2.885850 27 H 3.466594 5.174045 5.786696 5.049994 3.285646 28 H 2.381316 4.699298 5.881304 5.526351 3.748826 26 27 28 26 O 0.000000 27 H 0.972410 0.000000 28 H 2.086753 2.353090 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.667801 1.221209 -0.942167 2 6 0 0.567518 1.419193 -0.058741 3 6 0 1.615008 0.349813 -0.043029 4 6 0 2.705794 0.534163 0.821254 5 6 0 3.725523 -0.412501 0.876821 6 6 0 3.670850 -1.550801 0.065832 7 6 0 2.588814 -1.737488 -0.797669 8 6 0 1.563637 -0.792120 -0.857500 9 1 0 0.724645 -0.965142 -1.523917 10 1 0 2.542000 -2.622722 -1.427285 11 1 0 4.466840 -2.290425 0.108797 12 1 0 4.566324 -0.263744 1.550041 13 1 0 2.729294 1.427630 1.439332 14 8 0 0.672915 2.421197 0.644324 15 6 0 -1.566356 0.176897 -0.320401 16 6 0 -2.004322 0.367090 0.998087 17 6 0 -2.884534 -0.544724 1.579608 18 6 0 -3.321007 -1.661276 0.858012 19 6 0 -2.900746 -1.844275 -0.459980 20 6 0 -2.018659 -0.931644 -1.045705 21 1 0 -1.706126 -1.065813 -2.081000 22 1 0 -3.234849 -2.709055 -1.029488 23 1 0 -4.013532 -2.365976 1.311557 24 1 0 -3.219731 -0.393958 2.603185 25 1 0 -1.664433 1.241299 1.549914 26 8 0 -1.316433 2.484076 -1.031274 27 1 0 -2.145549 2.325759 -1.514061 28 1 0 -0.339046 0.878746 -1.938008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8306491 0.3795210 0.3147442 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.3882411048 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.007996 0.004604 -0.004350 Ang= 1.17 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854303251 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154345816 words. Actual scratch disk usage= 1138398552 words. GetIJB would need an additional 55137196 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1057004383D+00 E2= -0.2893413414D+00 alpha-beta T2 = 0.5409770445D+00 E2= -0.1551909498D+01 beta-beta T2 = 0.1057004383D+00 E2= -0.2893413414D+00 ANorm= 0.1323774120D+01 E2 = -0.2130592181D+01 EUMP2 = -0.68898489543174D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.68D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=6.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=5.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.17D-07 Max=9.17D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=3.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.32D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.33D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.52D-09 Max=1.92D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.48D-09 Max=5.37D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.44D-10 Max=2.01D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.66D-10 Max=4.26D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.49D-11 Max=2.57D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.66D-11 Max=1.06D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.37D-11 Max=4.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000118203 0.001380218 0.000271334 2 6 0.001015082 0.000787058 -0.000246306 3 6 -0.000407201 -0.000032907 -0.000124851 4 6 0.000364030 0.000218257 -0.000361383 5 6 0.000126036 0.000044281 -0.000649832 6 6 -0.000352811 0.000045808 -0.000298066 7 6 -0.000461250 -0.000348681 0.000290547 8 6 -0.000037704 -0.000201284 0.000568299 9 1 0.000116027 -0.000121001 0.000356472 10 1 0.000050611 0.000076098 0.000040036 11 1 0.000033182 0.000017444 0.000016251 12 1 0.000020679 0.000011147 0.000019537 13 1 0.000184350 0.000015461 -0.000093981 14 8 -0.000166968 -0.000871908 -0.000575596 15 6 0.001055246 -0.001046635 0.000510662 16 6 0.000032050 -0.000321979 -0.000682268 17 6 0.000643288 0.000089905 0.000551682 18 6 -0.001634834 -0.000034021 -0.001042228 19 6 0.001688866 0.001595181 0.001566717 20 6 -0.001688995 -0.000654420 -0.000945835 21 1 0.000314415 -0.000011824 0.000433841 22 1 -0.000724974 -0.000581838 -0.000437982 23 1 0.000410574 -0.000135800 0.000446563 24 1 0.000073805 0.000040773 -0.000037441 25 1 -0.000067224 0.000224857 -0.000175950 26 8 0.000259210 0.000746928 0.002304640 27 1 0.000018782 -0.000593296 -0.001614628 28 1 -0.000746067 -0.000337823 -0.000090238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304640 RMS 0.000671866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632990 RMS 0.000376596 Search for a local minimum. Step number 7 out of a maximum of 152 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 6 7 DE= -7.19D-04 DEPred=-6.44D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.4000D+00 8.1829D-01 Trust test= 1.12D+00 RLast= 2.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00574 0.01133 0.01400 0.01860 Eigenvalues --- 0.01925 0.02632 0.02741 0.02805 0.02820 Eigenvalues --- 0.02823 0.02827 0.02836 0.02840 0.02847 Eigenvalues --- 0.02854 0.02857 0.02860 0.02862 0.02862 Eigenvalues --- 0.02868 0.02892 0.03032 0.06252 0.06436 Eigenvalues --- 0.08039 0.13306 0.15967 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16042 0.16251 0.17721 0.19717 0.21979 Eigenvalues --- 0.22003 0.22004 0.22094 0.23469 0.23637 Eigenvalues --- 0.24862 0.24919 0.24982 0.27163 0.29548 Eigenvalues --- 0.31198 0.31928 0.33170 0.33225 0.33237 Eigenvalues --- 0.33249 0.33251 0.33319 0.33327 0.33352 Eigenvalues --- 0.33391 0.33753 0.42967 0.47138 0.48846 Eigenvalues --- 0.50400 0.50482 0.50499 0.51472 0.53949 Eigenvalues --- 0.55995 0.56280 0.56487 0.56629 0.56733 Eigenvalues --- 0.56890 0.58318 0.98146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.47021516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19081 -0.19081 Iteration 1 RMS(Cart)= 0.01759585 RMS(Int)= 0.00020243 Iteration 2 RMS(Cart)= 0.00032442 RMS(Int)= 0.00007340 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89421 -0.00108 0.00044 -0.00463 -0.00419 2.89002 R2 2.85629 0.00068 -0.00005 0.00282 0.00277 2.85906 R3 2.68813 -0.00049 0.00017 -0.00165 -0.00148 2.68665 R4 2.08475 -0.00068 -0.00008 -0.00246 -0.00254 2.08221 R5 2.82895 -0.00046 0.00043 -0.00117 -0.00074 2.82821 R6 2.32169 0.00005 0.00063 0.00007 0.00070 2.32239 R7 2.65289 -0.00070 0.00067 -0.00145 -0.00078 2.65211 R8 2.65237 -0.00041 0.00086 -0.00089 -0.00003 2.65234 R9 2.63148 -0.00044 0.00068 -0.00090 -0.00022 2.63126 R10 2.05351 -0.00021 0.00026 -0.00075 -0.00049 2.05302 R11 2.64320 -0.00066 0.00090 -0.00139 -0.00049 2.64271 R12 2.05477 0.00002 -0.00016 0.00010 -0.00006 2.05470 R13 2.63973 -0.00072 0.00094 -0.00153 -0.00059 2.63914 R14 2.05493 0.00004 -0.00010 0.00018 0.00008 2.05501 R15 2.63770 -0.00039 0.00072 -0.00078 -0.00006 2.63764 R16 2.05472 0.00004 -0.00019 0.00020 0.00001 2.05473 R17 2.05099 -0.00035 0.00024 -0.00106 -0.00083 2.05016 R18 2.64993 -0.00023 0.00088 -0.00058 0.00025 2.65018 R19 2.64528 -0.00078 0.00096 -0.00160 -0.00064 2.64465 R20 2.63503 -0.00040 0.00042 -0.00093 -0.00056 2.63447 R21 2.05649 -0.00005 -0.00012 -0.00013 -0.00025 2.05623 R22 2.64420 -0.00055 0.00162 -0.00093 0.00068 2.64488 R23 2.05520 -0.00008 0.00000 -0.00019 -0.00019 2.05501 R24 2.63697 0.00036 0.00037 -0.00001 0.00042 2.63739 R25 2.05442 0.00010 -0.00022 0.00033 0.00011 2.05453 R26 2.64160 -0.00065 0.00046 -0.00156 -0.00104 2.64056 R27 2.05608 -0.00035 0.00071 -0.00106 -0.00035 2.05573 R28 2.05929 0.00001 -0.00019 0.00003 -0.00015 2.05914 R29 1.83759 0.00163 -0.00067 0.00396 0.00329 1.84088 A1 1.90873 -0.00072 -0.00412 -0.00676 -0.01089 1.89784 A2 1.86414 -0.00050 0.00184 -0.00595 -0.00412 1.86002 A3 1.89700 0.00064 0.00195 0.00678 0.00871 1.90571 A4 1.94774 0.00058 0.00134 0.00211 0.00342 1.95116 A5 1.91135 0.00020 -0.00166 0.00425 0.00261 1.91395 A6 1.93363 -0.00022 0.00072 -0.00064 0.00007 1.93370 A7 2.06927 0.00132 -0.00062 0.00495 0.00409 2.07336 A8 2.09984 -0.00137 0.00156 -0.00688 -0.00556 2.09428 A9 2.11363 0.00003 -0.00093 0.00080 -0.00037 2.11326 A10 2.04467 -0.00042 -0.00010 -0.00129 -0.00140 2.04327 A11 2.15254 0.00079 -0.00030 0.00318 0.00288 2.15542 A12 2.08579 -0.00037 0.00042 -0.00182 -0.00140 2.08439 A13 2.09935 0.00020 -0.00012 0.00101 0.00089 2.10023 A14 2.06570 -0.00012 0.00030 -0.00061 -0.00031 2.06539 A15 2.11814 -0.00008 -0.00018 -0.00040 -0.00058 2.11756 A16 2.09611 0.00011 -0.00019 0.00045 0.00026 2.09637 A17 2.09204 -0.00003 0.00003 0.00002 0.00005 2.09209 A18 2.09503 -0.00008 0.00015 -0.00046 -0.00031 2.09472 A19 2.09146 -0.00017 0.00027 -0.00093 -0.00067 2.09079 A20 2.09671 0.00010 -0.00016 0.00056 0.00041 2.09712 A21 2.09501 0.00008 -0.00011 0.00036 0.00025 2.09526 A22 2.10007 0.00005 -0.00011 0.00022 0.00011 2.10018 A23 2.09452 -0.00008 0.00010 -0.00059 -0.00049 2.09403 A24 2.08860 0.00003 0.00001 0.00037 0.00038 2.08898 A25 2.09357 0.00018 -0.00027 0.00108 0.00081 2.09437 A26 2.11099 0.00006 0.00059 0.00056 0.00115 2.11213 A27 2.07843 -0.00024 -0.00035 -0.00170 -0.00206 2.07637 A28 2.07002 0.00006 0.00008 0.00045 0.00052 2.07054 A29 2.12480 -0.00014 -0.00010 -0.00057 -0.00067 2.12412 A30 2.08710 0.00008 0.00005 -0.00005 0.00001 2.08711 A31 2.09507 0.00007 0.00011 0.00031 0.00037 2.09544 A32 2.08081 -0.00025 0.00036 -0.00156 -0.00118 2.07963 A33 2.10712 0.00018 -0.00045 0.00132 0.00089 2.10801 A34 2.09860 -0.00016 -0.00017 -0.00055 -0.00074 2.09787 A35 2.09026 0.00013 -0.00031 0.00061 0.00030 2.09056 A36 2.09421 0.00003 0.00049 0.00001 0.00050 2.09471 A37 2.09184 0.00008 -0.00009 0.00051 0.00044 2.09228 A38 2.09533 -0.00002 -0.00060 -0.00005 -0.00078 2.09454 A39 2.09541 -0.00004 0.00087 0.00012 0.00085 2.09626 A40 2.09461 -0.00018 0.00032 -0.00034 -0.00015 2.09446 A41 2.10150 -0.00056 -0.00130 -0.00392 -0.00562 2.09588 A42 2.08674 0.00075 0.00168 0.00480 0.00608 2.09282 A43 2.09879 0.00012 -0.00018 0.00042 0.00024 2.09904 A44 2.09104 -0.00008 0.00077 0.00009 0.00067 2.09170 A45 2.09286 -0.00003 -0.00030 0.00004 -0.00045 2.09242 A46 1.84975 0.00009 0.00026 -0.00001 0.00025 1.85000 D1 1.27645 -0.00009 0.01307 -0.01248 0.00059 1.27704 D2 -1.83382 0.00030 0.01268 0.02838 0.04100 -1.79282 D3 -2.89645 -0.00009 0.01347 -0.01727 -0.00376 -2.90021 D4 0.27647 0.00030 0.01308 0.02359 0.03666 0.31312 D5 -0.80944 -0.00028 0.01635 -0.01770 -0.00130 -0.81073 D6 2.36347 0.00011 0.01597 0.02316 0.03912 2.40259 D7 0.97227 -0.00032 0.00339 0.00730 0.01069 0.98295 D8 -2.22375 -0.00038 0.00405 0.00373 0.00776 -2.21599 D9 -1.08640 0.00040 0.00290 0.01767 0.02057 -1.06582 D10 2.00077 0.00034 0.00355 0.01410 0.01765 2.01842 D11 3.04929 0.00014 0.00222 0.01405 0.01629 3.06558 D12 -0.14673 0.00008 0.00288 0.01048 0.01337 -0.13336 D13 -3.03999 0.00072 0.00828 0.03055 0.03883 -3.00115 D14 -0.95474 -0.00014 0.00518 0.01980 0.02497 -0.92977 D15 1.18001 0.00037 0.00450 0.02628 0.03078 1.21079 D16 -3.09384 -0.00004 -0.00088 0.00896 0.00811 -3.08573 D17 0.06848 -0.00011 -0.00188 0.00519 0.00334 0.07183 D18 0.01618 -0.00046 -0.00044 -0.03238 -0.03286 -0.01668 D19 -3.10469 -0.00053 -0.00144 -0.03614 -0.03762 3.14087 D20 -3.12866 -0.00003 -0.00045 -0.00097 -0.00141 -3.13007 D21 0.01396 -0.00004 -0.00043 -0.00157 -0.00200 0.01196 D22 -0.00697 0.00006 0.00050 0.00271 0.00321 -0.00376 D23 3.13565 0.00005 0.00051 0.00210 0.00262 3.13827 D24 3.12715 0.00005 0.00095 0.00237 0.00333 3.13048 D25 -0.03643 -0.00001 -0.00110 -0.00048 -0.00159 -0.03802 D26 0.00674 -0.00003 -0.00006 -0.00148 -0.00154 0.00520 D27 3.12635 -0.00009 -0.00212 -0.00434 -0.00646 3.11989 D28 0.00507 -0.00003 -0.00014 -0.00117 -0.00131 0.00377 D29 -3.13965 -0.00003 -0.00015 -0.00137 -0.00152 -3.14117 D30 -3.13758 -0.00001 -0.00016 -0.00054 -0.00070 -3.13828 D31 0.00088 -0.00002 -0.00016 -0.00075 -0.00091 -0.00003 D32 -0.00292 -0.00003 -0.00066 -0.00160 -0.00226 -0.00518 D33 -3.14156 -0.00001 -0.00003 -0.00026 -0.00029 3.14134 D34 -3.14138 -0.00003 -0.00065 -0.00139 -0.00205 3.13976 D35 0.00317 0.00000 -0.00002 -0.00006 -0.00008 0.00309 D36 0.00273 0.00006 0.00111 0.00282 0.00393 0.00666 D37 -3.13853 0.00000 0.00064 0.00047 0.00111 -3.13743 D38 3.14137 0.00004 0.00047 0.00149 0.00196 -3.13986 D39 0.00011 -0.00002 0.00001 -0.00087 -0.00086 -0.00075 D40 -0.00467 -0.00003 -0.00074 -0.00128 -0.00202 -0.00669 D41 -3.12468 0.00002 0.00127 0.00149 0.00275 -3.12193 D42 3.13659 0.00003 -0.00028 0.00107 0.00079 3.13738 D43 0.01658 0.00008 0.00173 0.00384 0.00557 0.02215 D44 3.08870 0.00017 0.00338 0.00691 0.01028 3.09898 D45 -0.03239 0.00007 0.00254 0.00278 0.00531 -0.02708 D46 0.00033 0.00023 0.00274 0.01041 0.01317 0.01350 D47 -3.12077 0.00014 0.00190 0.00629 0.00820 -3.11257 D48 -3.08730 -0.00022 -0.00157 -0.00853 -0.01010 -3.09740 D49 0.02062 0.00021 0.00512 0.01014 0.01525 0.03587 D50 -0.00065 -0.00028 -0.00090 -0.01212 -0.01304 -0.01369 D51 3.10727 0.00014 0.00579 0.00655 0.01231 3.11958 D52 0.01440 -0.00023 -0.00341 -0.01021 -0.01359 0.00081 D53 3.13941 -0.00011 -0.00310 -0.00524 -0.00835 3.13105 D54 3.13518 -0.00014 -0.00254 -0.00605 -0.00857 3.12662 D55 -0.02300 -0.00002 -0.00224 -0.00108 -0.00333 -0.02633 D56 -0.02879 0.00028 0.00221 0.01160 0.01378 -0.01501 D57 -3.13301 -0.00015 -0.00212 -0.00661 -0.00878 3.14139 D58 3.12943 0.00016 0.00191 0.00662 0.00853 3.13796 D59 0.02520 -0.00027 -0.00242 -0.01159 -0.01403 0.01118 D60 0.02840 -0.00033 -0.00035 -0.01325 -0.01359 0.01481 D61 -3.14125 0.00012 0.01293 0.00948 0.02224 -3.11901 D62 3.13262 0.00010 0.00393 0.00496 0.00896 3.14158 D63 -0.03703 0.00056 0.01721 0.02769 0.04478 0.00776 D64 -0.01376 0.00034 -0.00030 0.01359 0.01331 -0.00045 D65 -3.12165 -0.00009 -0.00704 -0.00510 -0.01207 -3.13372 D66 -3.12754 -0.00009 -0.01330 -0.00880 -0.02226 3.13339 D67 0.04776 -0.00052 -0.02004 -0.02749 -0.04764 0.00012 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.071879 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-1.362084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113109 -0.012530 -0.055920 2 6 0 -0.014470 -0.105989 1.465216 3 6 0 1.221092 0.015062 2.301054 4 6 0 1.072544 -0.144848 3.687414 5 6 0 2.175015 -0.032244 4.530422 6 6 0 3.438589 0.245910 3.999665 7 6 0 3.592486 0.404289 2.620661 8 6 0 2.490461 0.294193 1.771182 9 1 0 2.638337 0.402924 0.701922 10 1 0 4.574236 0.616767 2.204390 11 1 0 4.300050 0.334238 4.657436 12 1 0 2.051327 -0.157943 5.603327 13 1 0 0.081599 -0.357371 4.078763 14 8 0 -1.104538 -0.352714 1.976304 15 6 0 0.742792 -1.288496 -0.570146 16 6 0 0.128962 -2.511687 -0.263906 17 6 0 0.654881 -3.701644 -0.764834 18 6 0 1.796872 -3.681184 -1.573753 19 6 0 2.400129 -2.464153 -1.894299 20 6 0 1.874404 -1.270339 -1.393365 21 1 0 2.342525 -0.320646 -1.650822 22 1 0 3.275412 -2.442701 -2.539922 23 1 0 2.204507 -4.611053 -1.962595 24 1 0 0.181033 -4.648401 -0.516445 25 1 0 -0.766396 -2.515323 0.354403 26 8 0 -1.202799 0.168225 -0.562854 27 1 0 -1.129527 0.096424 -1.531590 28 1 0 0.752996 0.846683 -0.313583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529335 0.000000 3 C 2.604556 1.496627 0.000000 4 C 3.866597 2.474120 1.403436 0.000000 5 C 5.028556 3.767595 2.425343 1.392402 0.000000 6 C 5.251036 4.297776 2.802831 2.418338 1.398460 7 C 4.409523 3.821723 2.424285 2.790989 2.418052 8 C 3.013998 2.555081 1.403558 2.423879 2.796332 9 H 2.669027 2.806955 2.171691 3.415395 3.880908 10 H 5.040503 4.703720 3.408074 3.878307 3.404101 11 H 6.313988 5.385085 3.890294 3.404006 2.160143 12 H 5.983721 4.625384 3.409433 2.151491 1.087301 13 H 4.149158 2.627365 2.144155 1.086413 2.166124 14 O 2.393391 1.228955 2.376821 2.776831 4.169135 15 C 1.512951 2.472745 3.189330 4.420801 5.444743 16 C 2.507847 2.966112 3.762476 4.701617 5.772309 17 C 3.795476 4.283677 4.851202 5.713820 6.619293 18 C 4.312528 5.029743 5.385896 6.380454 7.121706 19 C 3.823683 4.762097 5.013743 6.188470 6.873274 20 C 2.544210 3.618708 3.965829 5.265361 6.059249 21 H 2.758432 3.912952 4.121605 5.490037 6.190235 22 H 4.698528 5.685480 5.804815 6.993745 7.550559 23 H 5.399609 6.080243 6.367633 7.290468 7.945164 24 H 4.659184 4.959708 5.546882 6.224886 7.124305 25 H 2.684375 2.757569 3.760639 4.484396 5.679499 26 O 1.421713 2.366514 3.755086 4.831146 6.114840 27 H 1.932257 3.203930 4.496797 5.669685 6.905399 28 H 1.101858 2.158868 2.783349 4.134394 5.124357 6 7 8 9 10 6 C 0.000000 7 C 1.396574 0.000000 8 C 2.422275 1.395778 0.000000 9 H 3.397081 2.142886 1.084899 0.000000 10 H 2.156442 1.087318 2.152636 2.459846 0.000000 11 H 1.087465 2.157314 3.406857 4.290931 2.484438 12 H 2.158547 3.404052 3.883633 4.968191 4.303257 13 H 3.411683 3.877179 3.398835 4.303256 4.964475 14 O 5.009225 4.801071 3.658494 4.025438 5.765448 15 C 5.523124 4.600818 3.322810 2.841154 5.099808 16 C 6.061024 5.368393 4.194189 3.965444 5.969939 17 C 6.784737 6.078633 5.076164 4.788836 6.544181 18 C 7.012865 6.124412 5.241495 4.750442 6.360856 19 C 6.569752 5.480377 4.588287 3.875208 5.569386 20 C 5.816396 4.676386 3.583524 2.788123 4.877920 21 H 5.783627 4.509268 3.479945 2.479206 4.552135 22 H 7.072585 5.902331 5.166465 4.360390 5.792736 23 H 7.788555 6.934434 6.171248 5.694544 7.092918 24 H 7.413581 6.856319 5.915735 5.747925 7.377341 25 H 6.212426 5.714885 4.528549 4.497682 6.461795 26 O 6.508847 5.760664 4.370785 4.050811 6.421290 27 H 7.175291 6.295504 4.904256 4.390822 6.838217 28 H 5.116389 4.107092 2.769526 2.186935 4.582022 11 12 13 14 15 11 H 0.000000 12 H 2.488716 0.000000 13 H 4.313759 2.498779 0.000000 14 O 6.072062 4.811727 2.413975 0.000000 15 C 6.528014 6.411099 4.787121 3.282183 0.000000 16 C 7.051019 6.607574 4.847896 3.346824 1.402414 17 C 7.679623 7.420334 5.913818 4.671694 2.422584 18 C 7.824143 7.999278 6.777966 5.665668 2.800583 19 C 7.373324 7.852048 6.744744 5.632267 2.425349 20 C 6.713465 7.086779 5.830253 4.590294 1.399488 21 H 6.637385 7.261814 6.159649 5.003930 2.159569 22 H 7.782238 8.545819 7.639112 6.629352 3.409747 23 H 8.524788 8.780480 7.687559 6.678185 3.887790 24 H 8.280219 7.817533 6.287985 5.130245 3.406966 25 H 7.232217 6.406872 4.387107 2.724294 2.153496 26 O 7.586852 6.979793 4.844640 2.593907 2.430517 27 H 8.236558 7.815982 5.757500 3.536618 2.519515 28 H 6.128231 6.140420 4.603609 3.183169 2.150562 16 17 18 19 20 16 C 0.000000 17 C 1.394101 0.000000 18 C 2.421847 1.399612 0.000000 19 C 2.796182 2.419290 1.395647 0.000000 20 C 2.421403 2.791690 2.418827 1.397324 0.000000 21 H 3.409407 3.881271 3.405421 2.158060 1.089650 22 H 3.883961 3.406326 2.157175 1.087847 2.156815 23 H 3.405990 2.159398 1.087208 2.156876 3.404903 24 H 2.152216 1.087464 2.159709 3.404967 3.879149 25 H 1.088112 2.163349 3.412823 3.884091 3.402721 26 O 3.007471 4.297401 4.983762 4.656527 3.496912 27 H 3.161180 4.265835 4.778693 4.375681 3.303142 28 H 3.416216 4.571709 4.814486 4.021610 2.627787 21 22 23 24 25 21 H 0.000000 22 H 2.482719 0.000000 23 H 4.303934 2.486342 0.000000 24 H 4.968734 4.305200 2.487406 0.000000 25 H 4.301503 4.971781 4.311245 2.491189 0.000000 26 O 3.740587 5.547982 6.034112 5.011689 2.869361 27 H 3.499044 5.183375 5.784625 5.026077 3.241921 28 H 2.382744 4.705233 5.883282 5.528493 3.749378 26 27 28 26 O 0.000000 27 H 0.974153 0.000000 28 H 2.085084 2.364386 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.674983 1.226336 -0.954648 2 6 0 0.555788 1.421772 -0.068152 3 6 0 1.608164 0.357769 -0.051018 4 6 0 2.687932 0.541492 0.826466 5 6 0 3.712344 -0.399580 0.887671 6 6 0 3.673239 -1.533441 0.070038 7 6 0 2.600276 -1.722191 -0.803772 8 6 0 1.571584 -0.781159 -0.870458 9 1 0 0.739578 -0.959036 -1.543609 10 1 0 2.564872 -2.604636 -1.438043 11 1 0 4.473050 -2.268740 0.117098 12 1 0 4.545097 -0.249829 1.570548 13 1 0 2.699880 1.430832 1.450344 14 8 0 0.631969 2.401417 0.669970 15 6 0 -1.563933 0.175112 -0.327179 16 6 0 -2.007700 0.368784 0.989000 17 6 0 -2.868939 -0.555378 1.578669 18 6 0 -3.293322 -1.679676 0.861198 19 6 0 -2.867063 -1.866441 -0.454573 20 6 0 -2.003987 -0.941183 -1.047459 21 1 0 -1.678229 -1.084968 -2.077286 22 1 0 -3.211609 -2.728043 -1.022324 23 1 0 -3.964852 -2.398525 1.324150 24 1 0 -3.202402 -0.405866 2.602888 25 1 0 -1.682849 1.253269 1.533192 26 8 0 -1.323982 2.488938 -1.031485 27 1 0 -2.170463 2.328467 -1.486118 28 1 0 -0.352366 0.890939 -1.953407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286658 0.3816354 0.3165211 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.3275343963 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000848 0.000474 -0.002916 Ang= -0.35 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854265187 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1155384680 words. Actual scratch disk usage= 1139478376 words. GetIJB would need an additional 55138192 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1057119852D+00 E2= -0.2893909936D+00 alpha-beta T2 = 0.5409283627D+00 E2= -0.1551950502D+01 beta-beta T2 = 0.1057119852D+00 E2= -0.2893909936D+00 ANorm= 0.1323764455D+01 E2 = -0.2130732489D+01 EUMP2 = -0.68898499767582D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.70D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.16D-05 Max=3.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.38D-06 Max=5.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=2.30D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.24D-07 Max=9.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=3.79D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.45D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=5.69D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.36D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.61D-10 Max=4.40D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.46D-11 Max=3.06D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.32D-11 Max=7.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000337757 0.001029909 0.000334894 2 6 0.001227204 -0.003031056 0.000404048 3 6 -0.000292675 0.000872169 0.000072416 4 6 0.000273388 0.000418683 0.000065601 5 6 0.000101206 0.000014171 -0.000448414 6 6 -0.000259636 -0.000026781 -0.000176705 7 6 -0.000420031 -0.000193182 0.000209865 8 6 -0.000025828 -0.000192537 0.000409249 9 1 -0.000147786 0.000164455 -0.000070186 10 1 0.000018789 0.000011839 -0.000048677 11 1 0.000002241 0.000001594 0.000006189 12 1 -0.000025364 -0.000001990 0.000044514 13 1 0.000021867 -0.000015414 -0.000029477 14 8 -0.000153655 0.000856908 0.000102037 15 6 0.000620909 -0.000565820 0.000091797 16 6 -0.000327169 0.000065846 -0.000610136 17 6 0.001136310 0.000174918 0.000268742 18 6 -0.001501063 -0.000187956 0.000054830 19 6 0.000456875 0.000430042 0.000006481 20 6 -0.000526543 -0.000305919 -0.000281815 21 1 -0.000138705 0.000089639 -0.000109887 22 1 0.000032235 0.000027796 0.000431349 23 1 0.000166300 0.000004391 -0.000005175 24 1 -0.000078453 0.000006873 -0.000206998 25 1 0.000089061 0.000150370 0.000126053 26 8 0.000246390 0.000423132 -0.000445731 27 1 -0.000159485 -0.000272461 0.000009734 28 1 0.000001374 0.000050379 -0.000204597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031056 RMS 0.000506068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000802937 RMS 0.000216775 Search for a local minimum. Step number 8 out of a maximum of 152 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 6 7 8 DE= -1.02D-04 DEPred=-1.36D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.4000D+00 4.2340D-01 Trust test= 7.51D-01 RLast= 1.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00286 0.00569 0.00957 0.01736 0.01915 Eigenvalues --- 0.02396 0.02637 0.02743 0.02811 0.02821 Eigenvalues --- 0.02823 0.02829 0.02832 0.02840 0.02848 Eigenvalues --- 0.02854 0.02856 0.02857 0.02860 0.02862 Eigenvalues --- 0.02868 0.03032 0.03074 0.06248 0.06608 Eigenvalues --- 0.07980 0.13345 0.15978 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16074 0.16235 0.17814 0.19536 0.21980 Eigenvalues --- 0.22002 0.22008 0.22097 0.23480 0.23635 Eigenvalues --- 0.24775 0.24960 0.25047 0.27133 0.29828 Eigenvalues --- 0.31165 0.31966 0.33168 0.33224 0.33238 Eigenvalues --- 0.33249 0.33251 0.33318 0.33326 0.33350 Eigenvalues --- 0.33393 0.33755 0.42966 0.47375 0.48580 Eigenvalues --- 0.50411 0.50469 0.50499 0.51604 0.53949 Eigenvalues --- 0.56036 0.56279 0.56494 0.56641 0.56731 Eigenvalues --- 0.56892 0.58451 0.98131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.54872017D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68786 0.50195 -0.18981 Iteration 1 RMS(Cart)= 0.03631381 RMS(Int)= 0.00018965 Iteration 2 RMS(Cart)= 0.00053036 RMS(Int)= 0.00004537 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89002 0.00058 0.00175 -0.00179 -0.00005 2.88998 R2 2.85906 0.00014 -0.00091 0.00201 0.00110 2.86016 R3 2.68665 0.00009 0.00063 -0.00073 -0.00010 2.68655 R4 2.08221 0.00009 0.00071 -0.00134 -0.00063 2.08158 R5 2.82821 -0.00052 0.00066 -0.00175 -0.00110 2.82712 R6 2.32239 0.00001 0.00041 -0.00003 0.00038 2.32277 R7 2.65211 -0.00025 0.00091 -0.00136 -0.00045 2.65166 R8 2.65234 -0.00055 0.00086 -0.00141 -0.00054 2.65180 R9 2.63126 -0.00035 0.00075 -0.00113 -0.00038 2.63088 R10 2.05302 -0.00003 0.00041 -0.00058 -0.00016 2.05286 R11 2.64271 -0.00037 0.00105 -0.00151 -0.00046 2.64224 R12 2.05470 0.00005 -0.00014 0.00022 0.00007 2.05477 R13 2.63914 -0.00034 0.00112 -0.00159 -0.00047 2.63867 R14 2.05501 0.00001 -0.00012 0.00017 0.00005 2.05506 R15 2.63764 -0.00037 0.00074 -0.00111 -0.00038 2.63726 R16 2.05473 0.00004 -0.00019 0.00027 0.00008 2.05481 R17 2.05016 0.00007 0.00049 -0.00050 -0.00001 2.05016 R18 2.65018 -0.00035 0.00080 -0.00099 -0.00023 2.64995 R19 2.64465 -0.00048 0.00115 -0.00183 -0.00067 2.64398 R20 2.63447 -0.00013 0.00060 -0.00088 -0.00032 2.63415 R21 2.05623 0.00000 -0.00004 -0.00003 -0.00007 2.05616 R22 2.64488 -0.00080 0.00140 -0.00188 -0.00048 2.64440 R23 2.05501 -0.00002 0.00006 -0.00013 -0.00007 2.05494 R24 2.63739 0.00030 0.00024 0.00055 0.00083 2.63822 R25 2.05453 0.00006 -0.00025 0.00042 0.00017 2.05469 R26 2.64056 -0.00037 0.00078 -0.00144 -0.00061 2.63994 R27 2.05573 -0.00023 0.00082 -0.00117 -0.00035 2.05538 R28 2.05914 0.00004 -0.00014 0.00020 0.00006 2.05920 R29 1.84088 0.00000 -0.00169 0.00001 -0.00168 1.83920 A1 1.89784 0.00003 -0.00070 -0.00267 -0.00337 1.89447 A2 1.86002 0.00031 0.00312 -0.00277 0.00035 1.86037 A3 1.90571 0.00006 -0.00078 0.00471 0.00389 1.90960 A4 1.95116 -0.00026 0.00027 0.00007 0.00036 1.95152 A5 1.91395 0.00001 -0.00247 0.00271 0.00025 1.91420 A6 1.93370 -0.00014 0.00070 -0.00209 -0.00141 1.93229 A7 2.07336 0.00028 -0.00189 0.00433 0.00237 2.07573 A8 2.09428 -0.00006 0.00329 -0.00440 -0.00119 2.09309 A9 2.11326 -0.00016 -0.00081 0.00130 0.00042 2.11368 A10 2.04327 0.00021 0.00034 0.00004 0.00037 2.04364 A11 2.15542 -0.00022 -0.00120 0.00122 0.00002 2.15544 A12 2.08439 0.00001 0.00086 -0.00124 -0.00039 2.08401 A13 2.10023 -0.00002 -0.00040 0.00060 0.00020 2.10043 A14 2.06539 -0.00001 0.00040 -0.00036 0.00004 2.06543 A15 2.11756 0.00003 0.00000 -0.00024 -0.00024 2.11732 A16 2.09637 0.00001 -0.00027 0.00040 0.00014 2.09651 A17 2.09209 -0.00002 0.00002 -0.00012 -0.00010 2.09198 A18 2.09472 0.00002 0.00025 -0.00028 -0.00003 2.09469 A19 2.09079 -0.00005 0.00048 -0.00078 -0.00030 2.09049 A20 2.09712 0.00002 -0.00028 0.00045 0.00016 2.09728 A21 2.09526 0.00003 -0.00019 0.00033 0.00014 2.09540 A22 2.10018 0.00004 -0.00014 0.00025 0.00010 2.10028 A23 2.09403 0.00002 0.00025 -0.00029 -0.00004 2.09399 A24 2.08898 -0.00006 -0.00011 0.00004 -0.00007 2.08890 A25 2.09437 0.00001 -0.00052 0.00077 0.00024 2.09462 A26 2.11213 -0.00013 0.00023 -0.00031 -0.00008 2.11205 A27 2.07637 0.00013 0.00029 -0.00047 -0.00018 2.07618 A28 2.07054 -0.00007 -0.00008 0.00008 -0.00001 2.07053 A29 2.12412 -0.00009 0.00011 -0.00064 -0.00054 2.12358 A30 2.08711 0.00015 0.00005 0.00030 0.00036 2.08748 A31 2.09544 -0.00008 0.00000 -0.00009 -0.00013 2.09530 A32 2.07963 -0.00013 0.00072 -0.00153 -0.00080 2.07883 A33 2.10801 0.00021 -0.00073 0.00169 0.00098 2.10899 A34 2.09787 0.00003 0.00006 -0.00031 -0.00026 2.09761 A35 2.09056 0.00004 -0.00040 0.00068 0.00027 2.09083 A36 2.09471 -0.00007 0.00033 -0.00031 0.00002 2.09473 A37 2.09228 0.00006 -0.00023 0.00063 0.00044 2.09272 A38 2.09454 0.00010 -0.00035 0.00043 0.00000 2.09455 A39 2.09626 -0.00016 0.00060 -0.00087 -0.00035 2.09591 A40 2.09446 -0.00015 0.00037 -0.00082 -0.00055 2.09391 A41 2.09588 0.00014 0.00046 -0.00270 -0.00252 2.09336 A42 2.09282 0.00001 -0.00022 0.00347 0.00296 2.09578 A43 2.09904 -0.00001 -0.00025 0.00032 0.00009 2.09913 A44 2.09170 -0.00007 0.00056 -0.00057 -0.00013 2.09157 A45 2.09242 0.00009 -0.00015 0.00034 0.00006 2.09248 A46 1.85000 0.00021 0.00018 -0.00009 0.00009 1.85010 D1 1.27704 0.00065 0.01281 0.03570 0.04848 1.32552 D2 -1.79282 -0.00029 -0.00018 0.01627 0.01611 -1.77671 D3 -2.90021 0.00054 0.01457 0.03275 0.04727 -2.85293 D4 0.31312 -0.00040 0.00157 0.01332 0.01490 0.32802 D5 -0.81073 0.00058 0.01667 0.03123 0.04790 -0.76283 D6 2.40259 -0.00036 0.00367 0.01181 0.01553 2.41812 D7 0.98295 0.00010 0.00004 0.00616 0.00618 0.98913 D8 -2.21599 0.00002 0.00161 0.00094 0.00252 -2.21347 D9 -1.06582 -0.00015 -0.00354 0.01118 0.00764 -1.05818 D10 2.01842 -0.00023 -0.00197 0.00597 0.00399 2.02241 D11 3.06558 0.00020 -0.00288 0.01187 0.00902 3.07460 D12 -0.13336 0.00012 -0.00131 0.00665 0.00536 -0.12800 D13 -3.00115 0.00021 -0.00389 0.02388 0.02000 -2.98115 D14 -0.92977 0.00029 -0.00264 0.01898 0.01633 -0.91344 D15 1.21079 0.00002 -0.00513 0.02102 0.01589 1.22668 D16 -3.08573 -0.00062 -0.00341 -0.02042 -0.02387 -3.10960 D17 0.07183 -0.00057 -0.00292 -0.02175 -0.02471 0.04712 D18 -0.01668 0.00034 0.00981 -0.00102 0.00884 -0.00784 D19 3.14087 0.00038 0.01031 -0.00235 0.00800 -3.13432 D20 -3.13007 -0.00004 0.00000 -0.00142 -0.00142 -3.13150 D21 0.01196 0.00001 0.00019 -0.00067 -0.00048 0.01148 D22 -0.00376 -0.00008 -0.00050 -0.00011 -0.00062 -0.00438 D23 3.13827 -0.00003 -0.00030 0.00063 0.00033 3.13860 D24 3.13048 0.00005 -0.00009 0.00227 0.00218 3.13266 D25 -0.03802 0.00008 -0.00060 0.00181 0.00121 -0.03681 D26 0.00520 0.00009 0.00042 0.00089 0.00131 0.00652 D27 3.11989 0.00012 -0.00009 0.00044 0.00034 3.12023 D28 0.00377 0.00003 0.00027 -0.00010 0.00016 0.00393 D29 -3.14117 0.00003 0.00032 -0.00023 0.00009 -3.14108 D30 -3.13828 -0.00003 0.00006 -0.00087 -0.00081 -3.13909 D31 -0.00003 -0.00003 0.00012 -0.00100 -0.00088 -0.00091 D32 -0.00518 0.00002 0.00005 -0.00045 -0.00040 -0.00558 D33 3.14134 -0.00001 0.00006 -0.00027 -0.00020 3.14113 D34 3.13976 0.00002 -0.00001 -0.00032 -0.00033 3.13943 D35 0.00309 0.00000 0.00000 -0.00014 -0.00014 0.00296 D36 0.00666 -0.00001 -0.00013 0.00123 0.00110 0.00776 D37 -3.13743 -0.00004 0.00029 -0.00077 -0.00048 -3.13790 D38 -3.13986 0.00001 -0.00014 0.00105 0.00091 -3.13895 D39 -0.00075 -0.00002 0.00028 -0.00095 -0.00067 -0.00143 D40 -0.00669 -0.00004 -0.00011 -0.00146 -0.00157 -0.00826 D41 -3.12193 -0.00007 0.00040 -0.00101 -0.00062 -3.12255 D42 3.13738 -0.00001 -0.00052 0.00053 0.00001 3.13739 D43 0.02215 -0.00004 -0.00001 0.00098 0.00096 0.02311 D44 3.09898 0.00003 0.00015 0.00377 0.00392 3.10290 D45 -0.02708 -0.00009 0.00087 -0.00124 -0.00038 -0.02746 D46 0.01350 0.00013 -0.00139 0.00890 0.00753 0.02102 D47 -3.11257 0.00001 -0.00067 0.00389 0.00323 -3.10934 D48 -3.09740 -0.00009 0.00159 -0.00663 -0.00504 -3.10245 D49 0.03587 0.00002 0.00034 0.00578 0.00611 0.04198 D50 -0.01369 -0.00019 0.00317 -0.01191 -0.00875 -0.02244 D51 3.11958 -0.00007 0.00192 0.00051 0.00241 3.12199 D52 0.00081 -0.00011 0.00085 -0.00803 -0.00717 -0.00636 D53 3.13105 0.00004 -0.00048 -0.00172 -0.00220 3.12885 D54 3.12662 0.00001 0.00014 -0.00297 -0.00281 3.12380 D55 -0.02633 0.00016 -0.00119 0.00335 0.00215 -0.02417 D56 -0.01501 0.00016 -0.00210 0.01010 0.00797 -0.00704 D57 3.14139 -0.00003 0.00063 -0.00454 -0.00394 3.13746 D58 3.13796 0.00001 -0.00076 0.00376 0.00299 3.14095 D59 0.01118 -0.00019 0.00197 -0.01088 -0.00892 0.00226 D60 0.01481 -0.00023 0.00389 -0.01306 -0.00916 0.00566 D61 -3.11901 -0.00023 0.00592 -0.00494 0.00087 -3.11814 D62 3.14158 -0.00003 0.00111 0.00161 0.00277 -3.13884 D63 0.00776 -0.00003 0.00314 0.00973 0.01280 0.02055 D64 -0.00045 0.00024 -0.00445 0.01404 0.00960 0.00915 D65 -3.13372 0.00013 -0.00323 0.00162 -0.00156 -3.13528 D66 3.13339 0.00025 -0.00628 0.00591 -0.00047 3.13291 D67 0.00012 0.00013 -0.00506 -0.00651 -0.01163 -0.01152 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.134320 0.001800 NO RMS Displacement 0.036286 0.001200 NO Predicted change in Energy=-7.876858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132779 -0.027376 -0.046205 2 6 0 0.007042 -0.144163 1.473448 3 6 0 1.234414 0.008794 2.315062 4 6 0 1.081814 -0.144712 3.701467 5 6 0 2.177057 -0.004577 4.549422 6 6 0 3.437542 0.295271 4.023804 7 6 0 3.595578 0.447126 2.644785 8 6 0 2.500549 0.310276 1.790486 9 1 0 2.652119 0.415146 0.721362 10 1 0 4.575032 0.676925 2.232217 11 1 0 4.293479 0.405317 4.685543 12 1 0 2.049947 -0.125662 5.622497 13 1 0 0.093518 -0.375173 4.089103 14 8 0 -1.082631 -0.401529 1.980598 15 6 0 0.744722 -1.305364 -0.578227 16 6 0 0.110237 -2.523225 -0.294213 17 6 0 0.622262 -3.713571 -0.807975 18 6 0 1.765681 -3.697517 -1.614530 19 6 0 2.390411 -2.485047 -1.912325 20 6 0 1.877398 -1.291151 -1.399456 21 1 0 2.362614 -0.344960 -1.637559 22 1 0 3.266293 -2.469621 -2.556993 23 1 0 2.164873 -4.628100 -2.010605 24 1 0 0.133812 -4.656858 -0.575328 25 1 0 -0.787589 -2.521593 0.320453 26 8 0 -1.181585 0.177687 -0.547724 27 1 0 -1.114170 0.102499 -1.515733 28 1 0 0.782429 0.826609 -0.295249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529311 0.000000 3 C 2.605857 1.496046 0.000000 4 C 3.867749 2.473703 1.403200 0.000000 5 C 5.029849 3.766970 2.425102 1.392200 0.000000 6 C 5.252669 4.297179 2.802791 2.418044 1.398215 7 C 4.411072 3.820895 2.424035 2.790314 2.417411 8 C 3.015590 2.554331 1.403271 2.423153 2.795622 9 H 2.670592 2.806224 2.171380 3.414722 3.880192 10 H 5.041911 4.702813 3.407784 3.877674 3.403552 11 H 6.315702 5.384518 3.890282 3.403782 2.160043 12 H 5.984929 4.624761 3.409149 2.151279 1.087340 13 H 4.150094 2.627261 2.143898 1.086326 2.165726 14 O 2.392727 1.229157 2.376748 2.777079 4.169172 15 C 1.513531 2.470209 3.215266 4.447081 5.480549 16 C 2.508242 2.965672 3.805681 4.750447 5.837476 17 C 3.795776 4.280661 4.897356 5.769143 6.698934 18 C 4.312302 5.025410 5.427769 6.430391 7.197315 19 C 3.823540 4.756432 5.042458 6.221275 6.924769 20 C 2.544035 3.614885 3.987598 5.288355 6.093785 21 H 2.757795 3.907352 4.125675 5.494156 6.199115 22 H 4.699737 5.681103 5.831638 7.024633 7.600263 23 H 5.399531 6.074583 6.409208 7.341768 8.025651 24 H 4.659621 4.957617 5.597677 6.288811 7.216760 25 H 2.683772 2.759168 3.803922 4.536021 5.745318 26 O 1.421662 2.366761 3.749816 4.825199 6.106930 27 H 1.931647 3.202055 4.494398 5.665918 6.901430 28 H 1.101525 2.161460 2.772514 4.123934 5.109471 6 7 8 9 10 6 C 0.000000 7 C 1.396326 0.000000 8 C 2.421959 1.395579 0.000000 9 H 3.396672 2.142590 1.084895 0.000000 10 H 2.156230 1.087360 2.152449 2.459432 0.000000 11 H 1.087492 2.157199 3.406609 4.290559 2.484321 12 H 2.158338 3.403502 3.882961 4.967515 4.302812 13 H 3.411196 3.876423 3.398129 4.302642 4.963759 14 O 5.009210 4.800729 3.658140 4.025046 5.765026 15 C 5.567046 4.646118 3.362146 2.878759 5.147751 16 C 6.136786 5.441350 4.253033 4.015792 6.046338 17 C 6.880603 6.170377 5.145027 4.848247 6.644066 18 C 7.108325 6.218388 5.310044 4.812085 6.467276 19 C 6.638093 5.551335 4.640773 3.926312 5.652245 20 C 5.861957 4.725425 3.623344 2.830109 4.933518 21 H 5.797965 4.526154 3.492830 2.495212 4.573206 22 H 7.140087 5.972800 5.216778 4.409842 5.877932 23 H 7.891347 7.034024 6.240876 5.756335 7.207891 24 H 7.522647 6.957269 5.989235 5.809346 7.487054 25 H 6.285003 5.781692 4.581739 4.540568 6.530166 26 O 6.499925 5.752043 4.363819 4.045275 6.412172 27 H 7.172287 6.293679 4.903106 4.391728 6.836966 28 H 5.097662 4.086761 2.751151 2.167612 4.560080 11 12 13 14 15 11 H 0.000000 12 H 2.488625 0.000000 13 H 4.313303 2.498233 0.000000 14 O 6.072091 4.811713 2.414501 0.000000 15 C 6.574754 6.445486 4.803467 3.271655 0.000000 16 C 7.132591 6.672199 4.881380 3.331559 1.402291 17 C 7.786001 7.500823 5.950281 4.653216 2.422238 18 C 7.931831 8.075489 6.809224 5.648129 2.799763 19 C 7.450352 7.902921 6.763463 5.617644 2.424822 20 C 6.763333 7.120110 5.843418 4.580171 1.399133 21 H 6.653780 7.270094 6.159901 4.996396 2.159198 22 H 7.859689 8.595213 7.656619 6.616636 3.410180 23 H 8.643186 8.862810 7.719090 6.658820 3.887043 24 H 8.402691 7.913049 6.331775 5.110803 3.406718 25 H 7.310135 6.473312 4.425629 2.708838 2.152862 26 O 7.577284 6.971832 4.840631 2.595707 2.431261 27 H 8.233480 7.811403 5.753335 3.532615 2.513260 28 H 6.108458 6.126429 4.597980 3.188456 2.151001 16 17 18 19 20 16 C 0.000000 17 C 1.393932 0.000000 18 C 2.421301 1.399356 0.000000 19 C 2.796237 2.419754 1.396084 0.000000 20 C 2.421245 2.791654 2.418539 1.396999 0.000000 21 H 3.409197 3.881311 3.405362 2.157833 1.089681 22 H 3.883779 3.405492 2.155875 1.087660 2.158173 23 H 3.405589 2.159243 1.087297 2.157128 3.404610 24 H 2.152201 1.087427 2.159461 3.405372 3.879079 25 H 1.088075 2.163756 3.412645 3.884111 3.402092 26 O 3.004663 4.296916 4.984141 4.659554 3.498616 27 H 3.144155 4.251883 4.769007 4.374331 3.302311 28 H 3.416610 4.571845 4.814042 4.020896 2.627382 21 22 23 24 25 21 H 0.000000 22 H 2.485192 0.000000 23 H 4.303900 2.484088 0.000000 24 H 4.968737 4.303886 2.487178 0.000000 25 H 4.300619 4.971555 4.311408 2.492140 0.000000 26 O 3.744629 5.552389 6.036091 5.010375 2.862704 27 H 3.507576 5.185411 5.777161 5.009321 3.219331 28 H 2.381461 4.706400 5.882809 5.528793 3.748933 26 27 28 26 O 0.000000 27 H 0.973262 0.000000 28 H 2.083793 2.368755 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.663433 1.190152 -0.969382 2 6 0 0.550356 1.392027 -0.061222 3 6 0 1.620957 0.347248 -0.041178 4 6 0 2.697676 0.552320 0.834944 5 6 0 3.737482 -0.371167 0.899738 6 6 0 3.717317 -1.508689 0.086939 7 6 0 2.647373 -1.718839 -0.785290 8 6 0 1.603739 -0.795013 -0.856110 9 1 0 0.774856 -0.989469 -1.528521 10 1 0 2.626676 -2.604087 -1.416367 11 1 0 4.529375 -2.230304 0.136654 12 1 0 4.567740 -0.204659 1.581833 13 1 0 2.694761 1.443744 1.455799 14 8 0 0.613690 2.380158 0.667073 15 6 0 -1.575849 0.164180 -0.332471 16 6 0 -2.048491 0.399661 0.966597 17 6 0 -2.927141 -0.502628 1.564003 18 6 0 -3.346712 -1.641808 0.867996 19 6 0 -2.890586 -1.870871 -0.431438 20 6 0 -2.011263 -0.966592 -1.032001 21 1 0 -1.660712 -1.143614 -2.048457 22 1 0 -3.233424 -2.744634 -0.980987 23 1 0 -4.029113 -2.345719 1.338160 24 1 0 -3.281729 -0.322059 2.576010 25 1 0 -1.728296 1.297203 1.491764 26 8 0 -1.296037 2.457658 -1.089239 27 1 0 -2.142124 2.293569 -1.541402 28 1 0 -0.327787 0.827610 -1.953894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8403274 0.3746287 0.3133884 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9449712550 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007495 0.002852 0.000038 Ang= 0.92 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854671142 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1153206224 words. Actual scratch disk usage= 1137227728 words. GetIJB would need an additional 55135418 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056696614D+00 E2= -0.2893312341D+00 alpha-beta T2 = 0.5407393374D+00 E2= -0.1551713375D+01 beta-beta T2 = 0.1056696614D+00 E2= -0.2893312341D+00 ANorm= 0.1323661082D+01 E2 = -0.2130375843D+01 EUMP2 = -0.68898504698505D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=9.44D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=3.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.34D-08 Max=1.37D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=3.07D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.41D-09 Max=1.91D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-09 Max=5.62D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.24D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.57D-10 Max=4.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.05D-11 Max=3.04D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.12D-11 Max=7.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000184038 -0.000466077 0.000077786 2 6 0.000104880 0.000961544 0.000633149 3 6 -0.000099438 -0.000182570 -0.000085975 4 6 0.000115177 0.000219609 0.000212322 5 6 0.000011158 0.000022289 -0.000190101 6 6 -0.000100361 -0.000010456 -0.000096410 7 6 -0.000163555 -0.000007404 0.000109310 8 6 0.000061630 -0.000429922 0.000143010 9 1 -0.000110240 0.000025838 -0.000211764 10 1 -0.000005137 -0.000001294 -0.000041112 11 1 -0.000012407 -0.000019385 -0.000012873 12 1 -0.000032019 0.000021833 0.000020448 13 1 -0.000042267 -0.000024701 -0.000020724 14 8 0.000324058 -0.000439486 0.000007080 15 6 0.000406844 -0.000068556 -0.000134529 16 6 -0.000444772 0.000117667 -0.000382707 17 6 0.000940761 0.000107153 0.000116954 18 6 -0.000877339 -0.000054687 0.000342466 19 6 -0.000106001 -0.000374420 -0.000341566 20 6 0.000222348 -0.000005980 0.000066480 21 1 -0.000213056 0.000071203 -0.000203898 22 1 0.000207781 0.000314750 0.000480931 23 1 0.000039766 0.000068146 -0.000132311 24 1 -0.000131941 0.000002268 -0.000231760 25 1 0.000158501 0.000072927 0.000219769 26 8 0.000072742 0.000316811 0.000423482 27 1 -0.000117924 -0.000260939 -0.000825552 28 1 -0.000025150 0.000023836 0.000058093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961544 RMS 0.000284077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833086 RMS 0.000177042 Search for a local minimum. Step number 9 out of a maximum of 152 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 6 7 8 9 DE= -4.93D-05 DEPred=-7.88D-05 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1616D-01 Trust test= 6.26D-01 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00328 0.00546 0.00886 0.01863 0.01939 Eigenvalues --- 0.02449 0.02722 0.02734 0.02796 0.02817 Eigenvalues --- 0.02825 0.02826 0.02840 0.02843 0.02848 Eigenvalues --- 0.02854 0.02857 0.02860 0.02862 0.02868 Eigenvalues --- 0.02900 0.03034 0.03642 0.06341 0.06983 Eigenvalues --- 0.07958 0.13831 0.15971 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16047 0.16219 0.17903 0.19527 0.21984 Eigenvalues --- 0.22001 0.22010 0.22095 0.23478 0.23643 Eigenvalues --- 0.24882 0.24998 0.25589 0.27209 0.30066 Eigenvalues --- 0.31256 0.32011 0.33165 0.33224 0.33237 Eigenvalues --- 0.33250 0.33250 0.33310 0.33324 0.33346 Eigenvalues --- 0.33365 0.33914 0.42990 0.47307 0.48170 Eigenvalues --- 0.50419 0.50459 0.50512 0.51550 0.53739 Eigenvalues --- 0.56052 0.56278 0.56550 0.56693 0.56713 Eigenvalues --- 0.56892 0.57393 0.98117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.20754602D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85017 0.17674 -0.04904 0.02213 Iteration 1 RMS(Cart)= 0.01517256 RMS(Int)= 0.00005324 Iteration 2 RMS(Cart)= 0.00008642 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88998 0.00045 -0.00016 0.00147 0.00132 2.89129 R2 2.86016 -0.00006 -0.00008 0.00041 0.00033 2.86049 R3 2.68655 0.00019 -0.00005 0.00052 0.00048 2.68703 R4 2.08158 -0.00001 0.00004 -0.00024 -0.00021 2.08137 R5 2.82712 -0.00045 0.00009 -0.00086 -0.00076 2.82635 R6 2.32277 -0.00019 -0.00011 0.00020 0.00009 2.32286 R7 2.65166 0.00000 -0.00003 0.00011 0.00008 2.65174 R8 2.65180 -0.00027 -0.00002 -0.00033 -0.00034 2.65145 R9 2.63088 -0.00019 -0.00003 -0.00016 -0.00018 2.63069 R10 2.05286 0.00004 -0.00002 -0.00002 -0.00004 2.05282 R11 2.64224 -0.00008 -0.00005 -0.00003 -0.00008 2.64216 R12 2.05477 0.00002 0.00001 0.00003 0.00004 2.05481 R13 2.63867 -0.00010 -0.00005 -0.00007 -0.00012 2.63855 R14 2.05506 -0.00002 0.00001 -0.00007 -0.00006 2.05500 R15 2.63726 -0.00018 -0.00003 -0.00016 -0.00019 2.63708 R16 2.05481 0.00001 0.00001 0.00001 0.00002 2.05483 R17 2.05016 0.00020 -0.00005 0.00040 0.00035 2.05050 R18 2.64995 -0.00019 -0.00006 -0.00010 -0.00015 2.64979 R19 2.64398 -0.00014 -0.00003 -0.00016 -0.00019 2.64379 R20 2.63415 0.00004 -0.00002 0.00011 0.00011 2.63425 R21 2.05616 -0.00001 0.00002 -0.00007 -0.00006 2.05611 R22 2.64440 -0.00057 -0.00010 -0.00065 -0.00074 2.64366 R23 2.05494 0.00001 0.00001 -0.00003 -0.00002 2.05492 R24 2.63822 0.00005 -0.00016 0.00072 0.00056 2.63878 R25 2.05469 0.00000 0.00000 0.00001 0.00001 2.05471 R26 2.63994 -0.00015 0.00001 -0.00026 -0.00025 2.63969 R27 2.05538 -0.00011 -0.00004 -0.00025 -0.00029 2.05509 R28 2.05920 0.00001 0.00001 0.00003 0.00004 2.05923 R29 1.83920 0.00083 0.00042 0.00259 0.00300 1.84220 A1 1.89447 0.00024 0.00069 0.00001 0.00069 1.89516 A2 1.86037 0.00027 -0.00038 0.00271 0.00234 1.86271 A3 1.90960 -0.00023 -0.00057 0.00010 -0.00047 1.90912 A4 1.95152 -0.00014 -0.00012 0.00054 0.00042 1.95194 A5 1.91420 -0.00014 0.00023 -0.00218 -0.00195 1.91225 A6 1.93229 0.00000 0.00013 -0.00102 -0.00089 1.93141 A7 2.07573 -0.00035 -0.00017 -0.00010 -0.00024 2.07548 A8 2.09309 0.00034 -0.00015 0.00023 0.00010 2.09319 A9 2.11368 0.00000 0.00004 -0.00001 0.00005 2.11373 A10 2.04364 0.00028 -0.00008 0.00112 0.00103 2.04468 A11 2.15544 -0.00042 0.00011 -0.00129 -0.00118 2.15426 A12 2.08401 0.00014 -0.00003 0.00019 0.00016 2.08417 A13 2.10043 -0.00011 0.00001 -0.00021 -0.00020 2.10023 A14 2.06543 0.00002 -0.00005 0.00000 -0.00005 2.06537 A15 2.11732 0.00009 0.00004 0.00021 0.00025 2.11757 A16 2.09651 -0.00001 0.00001 0.00005 0.00006 2.09656 A17 2.09198 -0.00002 0.00001 -0.00017 -0.00016 2.09183 A18 2.09469 0.00003 -0.00002 0.00012 0.00010 2.09479 A19 2.09049 0.00004 0.00000 0.00002 0.00002 2.09051 A20 2.09728 -0.00002 0.00000 -0.00001 -0.00001 2.09728 A21 2.09540 -0.00002 0.00000 -0.00001 -0.00001 2.09539 A22 2.10028 -0.00001 0.00000 -0.00003 -0.00003 2.10026 A23 2.09399 0.00005 -0.00002 0.00023 0.00021 2.09420 A24 2.08890 -0.00004 0.00002 -0.00020 -0.00018 2.08872 A25 2.09462 -0.00005 0.00002 -0.00003 -0.00001 2.09460 A26 2.11205 -0.00011 -0.00003 -0.00062 -0.00064 2.11141 A27 2.07618 0.00016 0.00001 0.00065 0.00066 2.07685 A28 2.07053 -0.00002 0.00001 -0.00022 -0.00021 2.07032 A29 2.12358 -0.00009 0.00007 -0.00052 -0.00045 2.12313 A30 2.08748 0.00011 -0.00006 0.00060 0.00053 2.08801 A31 2.09530 -0.00014 0.00002 -0.00059 -0.00057 2.09473 A32 2.07883 -0.00003 0.00005 -0.00054 -0.00050 2.07834 A33 2.10899 0.00018 -0.00007 0.00117 0.00110 2.11009 A34 2.09761 0.00009 0.00004 0.00013 0.00016 2.09777 A35 2.09083 -0.00001 0.00000 0.00010 0.00010 2.09093 A36 2.09473 -0.00008 -0.00005 -0.00019 -0.00024 2.09449 A37 2.09272 0.00005 -0.00004 0.00042 0.00036 2.09309 A38 2.09455 0.00010 0.00005 0.00044 0.00050 2.09505 A39 2.09591 -0.00015 -0.00003 -0.00084 -0.00086 2.09505 A40 2.09391 -0.00005 0.00004 -0.00053 -0.00048 2.09343 A41 2.09336 0.00040 0.00038 0.00082 0.00124 2.09460 A42 2.09578 -0.00035 -0.00048 -0.00036 -0.00080 2.09498 A43 2.09913 -0.00007 0.00001 -0.00008 -0.00008 2.09905 A44 2.09157 -0.00004 -0.00005 -0.00028 -0.00031 2.09126 A45 2.09248 0.00010 0.00001 0.00035 0.00038 2.09286 A46 1.85010 0.00025 -0.00004 0.00172 0.00169 1.85178 D1 1.32552 -0.00032 -0.00876 0.00063 -0.00813 1.31739 D2 -1.77671 -0.00007 -0.00278 -0.00269 -0.00547 -1.78218 D3 -2.85293 -0.00020 -0.00875 0.00281 -0.00593 -2.85886 D4 0.32802 0.00006 -0.00276 -0.00051 -0.00327 0.32475 D5 -0.76283 -0.00017 -0.00911 0.00321 -0.00590 -0.76873 D6 2.41812 0.00009 -0.00313 -0.00011 -0.00324 2.41488 D7 0.98913 0.00028 -0.00103 0.01379 0.01276 1.00189 D8 -2.21347 0.00026 -0.00064 0.01112 0.01048 -2.20299 D9 -1.05818 -0.00013 -0.00093 0.01014 0.00921 -1.04896 D10 2.02241 -0.00015 -0.00053 0.00747 0.00694 2.02935 D11 3.07460 0.00007 -0.00117 0.01262 0.01145 3.08605 D12 -0.12800 0.00005 -0.00078 0.00996 0.00918 -0.11882 D13 -2.98115 -0.00003 -0.00291 0.01516 0.01225 -2.96891 D14 -0.91344 0.00035 -0.00238 0.01714 0.01477 -0.89867 D15 1.22668 0.00008 -0.00207 0.01398 0.01191 1.23859 D16 -3.10960 -0.00019 0.00390 -0.01415 -0.01025 -3.11985 D17 0.04712 -0.00022 0.00401 -0.01534 -0.01133 0.03579 D18 -0.00784 -0.00044 -0.00216 -0.01078 -0.01294 -0.02079 D19 -3.13432 -0.00047 -0.00204 -0.01198 -0.01402 3.13485 D20 -3.13150 0.00000 0.00023 -0.00079 -0.00056 -3.13206 D21 0.01148 -0.00001 0.00007 -0.00049 -0.00042 0.01106 D22 -0.00438 0.00003 0.00012 0.00034 0.00046 -0.00391 D23 3.13860 0.00002 -0.00004 0.00064 0.00061 3.13920 D24 3.13266 0.00001 -0.00035 0.00132 0.00097 3.13363 D25 -0.03681 0.00004 -0.00010 0.00143 0.00134 -0.03547 D26 0.00652 -0.00003 -0.00023 0.00010 -0.00014 0.00638 D27 3.12023 0.00000 0.00002 0.00021 0.00023 3.12046 D28 0.00393 -0.00002 -0.00004 -0.00038 -0.00042 0.00351 D29 -3.14108 -0.00002 -0.00004 -0.00045 -0.00049 -3.14157 D30 -3.13909 -0.00001 0.00012 -0.00069 -0.00057 -3.13966 D31 -0.00091 -0.00001 0.00013 -0.00076 -0.00064 -0.00155 D32 -0.00558 0.00001 0.00008 -0.00003 0.00005 -0.00553 D33 3.14113 0.00001 0.00003 0.00018 0.00020 3.14133 D34 3.13943 0.00001 0.00007 0.00005 0.00012 3.13955 D35 0.00296 0.00001 0.00002 0.00025 0.00027 0.00323 D36 0.00776 0.00000 -0.00019 0.00047 0.00028 0.00804 D37 -3.13790 0.00000 0.00003 -0.00018 -0.00015 -3.13805 D38 -3.13895 -0.00001 -0.00014 0.00026 0.00012 -3.13882 D39 -0.00143 0.00000 0.00008 -0.00038 -0.00031 -0.00173 D40 -0.00826 0.00001 0.00027 -0.00050 -0.00023 -0.00849 D41 -3.12255 -0.00001 0.00002 -0.00059 -0.00057 -3.12311 D42 3.13739 0.00001 0.00005 0.00014 0.00019 3.13759 D43 0.02311 -0.00001 -0.00020 0.00005 -0.00014 0.02297 D44 3.10290 -0.00001 -0.00070 0.00145 0.00075 3.10365 D45 -0.02746 -0.00011 -0.00009 -0.00321 -0.00330 -0.03076 D46 0.02102 0.00001 -0.00109 0.00410 0.00301 0.02403 D47 -3.10934 -0.00008 -0.00048 -0.00056 -0.00104 -3.11037 D48 -3.10245 -0.00004 0.00067 -0.00303 -0.00236 -3.10481 D49 0.04198 -0.00006 -0.00110 0.00179 0.00069 0.04267 D50 -0.02244 -0.00006 0.00106 -0.00575 -0.00468 -0.02713 D51 3.12199 -0.00008 -0.00070 -0.00094 -0.00164 3.12035 D52 -0.00636 -0.00002 0.00110 -0.00421 -0.00311 -0.00947 D53 3.12885 0.00011 0.00046 0.00175 0.00222 3.13107 D54 3.12380 0.00007 0.00049 0.00052 0.00101 3.12481 D55 -0.02417 0.00020 -0.00015 0.00648 0.00633 -0.01784 D56 -0.00704 0.00008 -0.00108 0.00593 0.00485 -0.00218 D57 3.13746 0.00003 0.00060 -0.00107 -0.00047 3.13699 D58 3.14095 -0.00005 -0.00044 -0.00005 -0.00048 3.14047 D59 0.00226 -0.00011 0.00124 -0.00705 -0.00581 -0.00355 D60 0.00566 -0.00013 0.00105 -0.00755 -0.00650 -0.00085 D61 -3.11814 -0.00022 -0.00103 -0.00309 -0.00411 -3.12225 D62 -3.13884 -0.00007 -0.00063 -0.00054 -0.00117 -3.14002 D63 0.02055 -0.00017 -0.00271 0.00392 0.00122 0.02177 D64 0.00915 0.00011 -0.00105 0.00749 0.00644 0.01558 D65 -3.13528 0.00014 0.00073 0.00267 0.00338 -3.13190 D66 3.13291 0.00022 0.00101 0.00304 0.00407 3.13698 D67 -0.01152 0.00024 0.00278 -0.00178 0.00101 -0.01050 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.063596 0.001800 NO RMS Displacement 0.015182 0.001200 NO Predicted change in Energy=-2.356842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124342 -0.028028 -0.042903 2 6 0 0.001677 -0.143064 1.477834 3 6 0 1.231246 0.007280 2.315986 4 6 0 1.080856 -0.131631 3.704210 5 6 0 2.179589 0.006741 4.547769 6 6 0 3.441333 0.289693 4.015953 7 6 0 3.597066 0.426494 2.635163 8 6 0 2.498531 0.291739 1.785205 9 1 0 2.647401 0.385095 0.714448 10 1 0 4.577389 0.643271 2.217617 11 1 0 4.300030 0.398159 4.674315 12 1 0 2.054127 -0.102504 5.622328 13 1 0 0.091557 -0.349604 4.096430 14 8 0 -1.086972 -0.399681 1.987673 15 6 0 0.742179 -1.303389 -0.574912 16 6 0 0.106136 -2.522767 -0.301486 17 6 0 0.624646 -3.710391 -0.815195 18 6 0 1.773203 -3.689399 -1.613614 19 6 0 2.400941 -2.475215 -1.899238 20 6 0 1.880408 -1.283973 -1.388143 21 1 0 2.365469 -0.335845 -1.618827 22 1 0 3.283377 -2.455317 -2.534518 23 1 0 2.177931 -4.617699 -2.009444 24 1 0 0.134150 -4.655076 -0.592810 25 1 0 -0.795272 -2.524058 0.307861 26 8 0 -1.190599 0.172388 -0.545503 27 1 0 -1.126022 0.084625 -1.514247 28 1 0 0.770907 0.827604 -0.293826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530007 0.000000 3 C 2.605924 1.495641 0.000000 4 C 3.868658 2.474168 1.403239 0.000000 5 C 5.029862 3.766993 2.424914 1.392103 0.000000 6 C 5.251446 4.296575 2.802521 2.417963 1.398173 7 C 4.408905 3.819768 2.423782 2.790283 2.417332 8 C 3.013470 2.553000 1.403089 2.423144 2.795480 9 H 2.666473 2.803848 2.170982 3.414637 3.880251 10 H 5.038871 4.701355 3.407468 3.877651 3.403561 11 H 6.314281 5.383888 3.889979 3.403653 2.159975 12 H 5.985354 4.625043 3.408971 2.151111 1.087360 13 H 4.151935 2.628265 2.143884 1.086306 2.165771 14 O 2.393459 1.229205 2.376456 2.778099 4.170095 15 C 1.513704 2.471531 3.211593 4.449562 5.479457 16 C 2.508170 2.973193 3.810272 4.765839 5.849179 17 C 3.795594 4.286245 4.898300 5.782791 6.707928 18 C 4.311787 5.027111 5.422260 6.435550 7.196474 19 C 3.823298 4.753948 5.029820 6.215597 6.911802 20 C 2.543784 3.611804 3.976093 5.281973 6.081982 21 H 2.756980 3.900511 4.109373 5.479659 6.178901 22 H 4.698869 5.675829 5.814036 7.012299 7.578843 23 H 5.399036 6.076146 6.402811 7.346715 8.023870 24 H 4.659620 4.966222 5.603774 6.310482 7.234771 25 H 2.683075 2.770036 3.814055 4.558371 5.764682 26 O 1.421916 2.369584 3.752428 4.828251 6.109585 27 H 1.934155 3.205635 4.498153 5.670042 6.905155 28 H 1.101415 2.161641 2.774160 4.123166 5.108742 6 7 8 9 10 6 C 0.000000 7 C 1.396262 0.000000 8 C 2.421800 1.395481 0.000000 9 H 3.396963 2.143064 1.085079 0.000000 10 H 2.156306 1.087369 2.152256 2.459883 0.000000 11 H 1.087459 2.157105 3.406418 4.290909 2.484427 12 H 2.158379 3.403477 3.882839 4.967596 4.302917 13 H 3.411183 3.876367 3.398030 4.302315 4.963711 14 O 5.009461 4.800211 3.657169 4.022750 5.764166 15 C 5.558721 4.631140 3.346544 2.853647 5.128015 16 C 6.137895 5.432186 4.242556 3.993221 6.030074 17 C 6.875638 6.152567 5.127434 4.817090 6.616382 18 C 7.092803 6.190247 5.284650 4.773426 6.427583 19 C 6.611855 5.514656 4.608762 3.882458 5.604496 20 C 5.840990 4.696766 3.596537 2.791945 4.897906 21 H 5.770574 4.493821 3.463957 2.458335 4.535367 22 H 7.104132 5.926959 5.179025 4.362131 5.818806 23 H 7.872998 7.002158 6.213271 5.715588 7.162629 24 H 7.525217 6.945067 5.976306 5.781754 7.464138 25 H 6.294121 5.780547 4.578253 4.525537 6.522624 26 O 6.501956 5.753516 4.365332 4.045116 6.412975 27 H 7.175367 6.296193 4.905779 4.392731 6.838698 28 H 5.098501 4.089871 2.755758 2.175698 4.564058 11 12 13 14 15 11 H 0.000000 12 H 2.488668 0.000000 13 H 4.313275 2.498220 0.000000 14 O 6.072428 4.813059 2.416256 0.000000 15 C 6.565665 6.447411 4.811907 3.275564 0.000000 16 C 7.132963 6.689090 4.905560 3.342342 1.402210 17 C 7.779676 7.516779 5.975210 4.663315 2.421819 18 C 7.913977 8.081063 6.825449 5.654388 2.799098 19 C 7.421215 7.894555 6.767534 5.619738 2.424564 20 C 6.740737 7.111452 5.844106 4.580769 1.399031 21 H 6.624570 7.251600 6.151018 4.993022 2.158929 22 H 7.819411 8.577932 7.654489 6.616327 3.409498 23 H 8.621762 8.868273 7.736361 6.665449 3.886376 24 H 8.404305 7.939783 6.366150 5.124296 3.406438 25 H 7.318973 6.498196 4.457350 2.723937 2.152458 26 O 7.579214 6.974665 4.843959 2.599035 2.431957 27 H 8.236422 7.815310 5.757668 3.535465 2.509803 28 H 6.109137 6.124756 4.595833 3.187974 2.149643 16 17 18 19 20 16 C 0.000000 17 C 1.393987 0.000000 18 C 2.421120 1.398962 0.000000 19 C 2.796642 2.419924 1.396381 0.000000 20 C 2.421462 2.791543 2.418347 1.396865 0.000000 21 H 3.409194 3.881218 3.405456 2.157961 1.089700 22 H 3.884049 3.405896 2.156768 1.087505 2.157439 23 H 3.405613 2.159197 1.087303 2.156877 3.404154 24 H 2.152300 1.087415 2.158950 3.405421 3.878957 25 H 1.088045 2.164442 3.412792 3.884515 3.401986 26 O 3.000821 4.294627 4.983812 4.662785 3.501730 27 H 3.128496 4.237411 4.760108 4.374983 3.305690 28 H 3.415694 4.570188 4.811418 4.017832 2.624362 21 22 23 24 25 21 H 0.000000 22 H 2.484594 0.000000 23 H 4.303723 2.484675 0.000000 24 H 4.968627 4.304276 2.487024 0.000000 25 H 4.300080 4.971842 4.311980 2.493245 0.000000 26 O 3.749126 5.556750 6.036146 5.006157 2.855755 27 H 3.518273 5.189899 5.768291 4.990174 3.199172 28 H 2.377366 4.702209 5.879999 5.527624 3.748144 26 27 28 26 O 0.000000 27 H 0.974852 0.000000 28 H 2.083304 2.374823 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.664002 1.195865 -0.967010 2 6 0 0.552765 1.397029 -0.061509 3 6 0 1.619776 0.349179 -0.040556 4 6 0 2.705890 0.558412 0.822961 5 6 0 3.742019 -0.369103 0.887003 6 6 0 3.708543 -1.514965 0.086523 7 6 0 2.629013 -1.729322 -0.772671 8 6 0 1.589155 -0.801362 -0.843037 9 1 0 0.752487 -0.998180 -1.505340 10 1 0 2.597858 -2.620926 -1.394316 11 1 0 4.517690 -2.239820 0.135841 12 1 0 4.579855 -0.199132 1.558936 13 1 0 2.712807 1.456099 1.434656 14 8 0 0.619346 2.385823 0.665676 15 6 0 -1.573375 0.166119 -0.331426 16 6 0 -2.055361 0.403812 0.963713 17 6 0 -2.930786 -0.502838 1.559377 18 6 0 -3.340263 -1.645816 0.864377 19 6 0 -2.873021 -1.878275 -0.430817 20 6 0 -1.998598 -0.968778 -1.030341 21 1 0 -1.641440 -1.146065 -2.044468 22 1 0 -3.204522 -2.756980 -0.979136 23 1 0 -4.019790 -2.353507 1.333040 24 1 0 -3.294663 -0.319988 2.567657 25 1 0 -1.741640 1.304261 1.487748 26 8 0 -1.299997 2.462122 -1.085119 27 1 0 -2.153499 2.295892 -1.525844 28 1 0 -0.330462 0.835044 -1.952745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8391030 0.3761294 0.3134778 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.2037270455 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 -0.000204 0.000051 Ang= 0.06 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854549713 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1155059248 words. Actual scratch disk usage= 1139162160 words. GetIJB would need an additional 55136092 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056825623D+00 E2= -0.2893567745D+00 alpha-beta T2 = 0.5407923008D+00 E2= -0.1551813493D+01 beta-beta T2 = 0.1056825623D+00 E2= -0.2893567745D+00 ANorm= 0.1323690835D+01 E2 = -0.2130527042D+01 EUMP2 = -0.68898507675486D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.14D-05 Max=3.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.35D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.29D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.22D-07 Max=9.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=3.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.35D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=2.98D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.44D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=5.76D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.28D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.57D-10 Max=4.36D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.99D-11 Max=2.95D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.13D-11 Max=6.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000030445 -0.000301087 -0.000267181 2 6 -0.000340197 0.000369422 0.000243840 3 6 -0.000017188 -0.000022612 -0.000054153 4 6 0.000000810 0.000199406 0.000050415 5 6 0.000002046 0.000007498 -0.000097094 6 6 -0.000059091 -0.000028951 -0.000073384 7 6 -0.000092928 0.000057834 0.000064216 8 6 0.000141953 -0.000263618 -0.000042448 9 1 -0.000061167 0.000027060 0.000095882 10 1 0.000008916 -0.000020055 -0.000013858 11 1 0.000003218 -0.000012906 0.000006559 12 1 -0.000013750 0.000023400 0.000008965 13 1 -0.000056081 -0.000029232 0.000003437 14 8 0.000300818 -0.000265418 -0.000054942 15 6 -0.000058290 0.000073302 -0.000165861 16 6 -0.000175468 0.000198065 -0.000243295 17 6 0.000484938 0.000054779 0.000039771 18 6 -0.000226534 0.000070255 0.000279474 19 6 -0.000393496 -0.000399481 -0.000327500 20 6 0.000315837 -0.000075744 0.000148519 21 1 -0.000185662 0.000022574 -0.000238241 22 1 0.000195594 0.000184271 0.000303729 23 1 -0.000022548 0.000030548 -0.000105985 24 1 -0.000098187 -0.000011823 -0.000151992 25 1 0.000103825 0.000010582 0.000209846 26 8 0.000137584 0.000001891 -0.000540764 27 1 0.000029343 -0.000098730 0.000765851 28 1 0.000045260 0.000198770 0.000156194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765851 RMS 0.000196721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750222 RMS 0.000126816 Search for a local minimum. Step number 10 out of a maximum of 152 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 6 7 8 9 10 DE= -2.98D-05 DEPred=-2.36D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 2.4000D+00 1.4251D-01 Trust test= 1.26D+00 RLast= 4.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00681 0.00758 0.01826 0.01914 Eigenvalues --- 0.01971 0.02614 0.02748 0.02801 0.02818 Eigenvalues --- 0.02825 0.02825 0.02840 0.02847 0.02853 Eigenvalues --- 0.02855 0.02857 0.02861 0.02862 0.02868 Eigenvalues --- 0.02919 0.03054 0.03515 0.06362 0.07314 Eigenvalues --- 0.08255 0.13424 0.15946 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16009 Eigenvalues --- 0.16024 0.16471 0.17805 0.20230 0.21984 Eigenvalues --- 0.22004 0.22007 0.22141 0.23452 0.23640 Eigenvalues --- 0.24863 0.24996 0.26835 0.28722 0.30582 Eigenvalues --- 0.31562 0.32053 0.33171 0.33225 0.33237 Eigenvalues --- 0.33249 0.33251 0.33320 0.33338 0.33365 Eigenvalues --- 0.33439 0.34724 0.43865 0.47090 0.50262 Eigenvalues --- 0.50435 0.50462 0.51292 0.52587 0.54294 Eigenvalues --- 0.56033 0.56264 0.56459 0.56613 0.56780 Eigenvalues --- 0.56894 0.58385 0.98186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.02031035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30252 -0.08174 -0.11414 -0.20299 0.09635 Iteration 1 RMS(Cart)= 0.01800297 RMS(Int)= 0.00007126 Iteration 2 RMS(Cart)= 0.00014848 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00015 -0.00028 0.00213 0.00184 2.89314 R2 2.86049 -0.00007 0.00066 -0.00038 0.00028 2.86076 R3 2.68703 -0.00025 -0.00012 -0.00001 -0.00013 2.68690 R4 2.08137 0.00015 -0.00043 0.00050 0.00006 2.08144 R5 2.82635 -0.00015 -0.00077 -0.00101 -0.00178 2.82457 R6 2.32286 -0.00023 -0.00013 0.00008 -0.00005 2.32281 R7 2.65174 -0.00003 -0.00050 0.00022 -0.00028 2.65146 R8 2.65145 -0.00006 -0.00066 -0.00001 -0.00067 2.65078 R9 2.63069 -0.00010 -0.00051 -0.00008 -0.00059 2.63010 R10 2.05282 0.00006 -0.00023 0.00044 0.00020 2.05303 R11 2.64216 -0.00005 -0.00063 0.00025 -0.00038 2.64178 R12 2.05481 0.00001 0.00010 -0.00003 0.00007 2.05488 R13 2.63855 -0.00007 -0.00068 0.00024 -0.00044 2.63811 R14 2.05500 0.00001 0.00005 -0.00008 -0.00003 2.05497 R15 2.63708 -0.00008 -0.00051 -0.00003 -0.00054 2.63654 R16 2.05483 0.00001 0.00012 -0.00007 0.00005 2.05488 R17 2.05050 -0.00010 -0.00010 0.00009 -0.00002 2.05049 R18 2.64979 -0.00017 -0.00051 -0.00008 -0.00057 2.64923 R19 2.64379 0.00003 -0.00076 0.00034 -0.00042 2.64336 R20 2.63425 0.00005 -0.00031 0.00031 0.00003 2.63429 R21 2.05611 0.00003 0.00000 0.00002 0.00002 2.05613 R22 2.64366 -0.00032 -0.00108 -0.00046 -0.00153 2.64212 R23 2.05492 0.00002 -0.00004 0.00007 0.00003 2.05495 R24 2.63878 -0.00016 0.00021 0.00046 0.00064 2.63942 R25 2.05471 0.00000 0.00016 -0.00007 0.00009 2.05480 R26 2.63969 -0.00002 -0.00055 0.00007 -0.00051 2.63918 R27 2.05509 -0.00002 -0.00056 0.00018 -0.00038 2.05471 R28 2.05923 -0.00001 0.00010 -0.00009 0.00001 2.05924 R29 1.84220 -0.00075 0.00122 -0.00169 -0.00047 1.84174 A1 1.89516 0.00042 0.00039 0.00117 0.00155 1.89671 A2 1.86271 -0.00025 -0.00059 0.00052 -0.00006 1.86264 A3 1.90912 -0.00012 0.00066 0.00007 0.00075 1.90987 A4 1.95194 -0.00021 -0.00011 -0.00124 -0.00136 1.95058 A5 1.91225 0.00005 0.00058 -0.00036 0.00021 1.91246 A6 1.93141 0.00012 -0.00094 -0.00008 -0.00100 1.93040 A7 2.07548 0.00022 0.00120 0.00055 0.00173 2.07721 A8 2.09319 -0.00002 -0.00161 0.00132 -0.00031 2.09288 A9 2.11373 -0.00020 0.00054 -0.00201 -0.00149 2.11223 A10 2.04468 -0.00016 0.00030 -0.00027 0.00003 2.04470 A11 2.15426 0.00012 0.00011 -0.00047 -0.00036 2.15390 A12 2.08417 0.00004 -0.00040 0.00075 0.00035 2.08452 A13 2.10023 -0.00003 0.00014 -0.00046 -0.00032 2.09992 A14 2.06537 0.00000 -0.00019 0.00020 0.00001 2.06538 A15 2.11757 0.00003 0.00005 0.00026 0.00031 2.11788 A16 2.09656 0.00000 0.00017 -0.00008 0.00009 2.09665 A17 2.09183 -0.00001 -0.00008 -0.00019 -0.00027 2.09155 A18 2.09479 0.00001 -0.00009 0.00027 0.00018 2.09497 A19 2.09051 0.00002 -0.00027 0.00031 0.00004 2.09055 A20 2.09728 -0.00002 0.00016 -0.00022 -0.00007 2.09721 A21 2.09539 0.00000 0.00011 -0.00008 0.00003 2.09542 A22 2.10026 0.00000 0.00008 -0.00009 -0.00001 2.10025 A23 2.09420 0.00001 -0.00005 0.00033 0.00028 2.09448 A24 2.08872 -0.00001 -0.00003 -0.00024 -0.00027 2.08845 A25 2.09460 -0.00003 0.00027 -0.00042 -0.00015 2.09446 A26 2.11141 -0.00003 -0.00039 -0.00032 -0.00070 2.11071 A27 2.07685 0.00006 0.00012 0.00075 0.00087 2.07772 A28 2.07032 -0.00025 -0.00005 -0.00139 -0.00143 2.06889 A29 2.12313 0.00029 -0.00028 0.00093 0.00066 2.12380 A30 2.08801 -0.00004 0.00022 0.00032 0.00051 2.08852 A31 2.09473 -0.00001 -0.00022 -0.00034 -0.00055 2.09418 A32 2.07834 -0.00003 -0.00063 -0.00033 -0.00099 2.07735 A33 2.11009 0.00004 0.00087 0.00071 0.00156 2.11165 A34 2.09777 0.00006 0.00000 0.00017 0.00016 2.09793 A35 2.09093 -0.00001 0.00028 -0.00004 0.00022 2.09114 A36 2.09449 -0.00005 -0.00026 -0.00012 -0.00041 2.09408 A37 2.09309 -0.00001 0.00030 0.00015 0.00039 2.09348 A38 2.09505 0.00005 0.00037 0.00038 0.00077 2.09582 A39 2.09505 -0.00004 -0.00069 -0.00054 -0.00121 2.09384 A40 2.09343 0.00005 -0.00045 -0.00014 -0.00055 2.09288 A41 2.09460 0.00020 -0.00013 0.00106 0.00110 2.09569 A42 2.09498 -0.00025 0.00021 -0.00093 -0.00055 2.09443 A43 2.09905 -0.00004 0.00011 -0.00023 -0.00016 2.09888 A44 2.09126 0.00001 -0.00044 0.00004 -0.00034 2.09092 A45 2.09286 0.00003 0.00023 0.00019 0.00049 2.09335 A46 1.85178 -0.00020 0.00042 -0.00030 0.00012 1.85191 D1 1.31739 0.00011 0.00171 0.01329 0.01500 1.33239 D2 -1.78218 0.00018 -0.00013 0.01708 0.01695 -1.76523 D3 -2.85886 -0.00005 0.00144 0.01275 0.01420 -2.84466 D4 0.32475 0.00001 -0.00040 0.01654 0.01615 0.34090 D5 -0.76873 -0.00012 0.00040 0.01299 0.01338 -0.75535 D6 2.41488 -0.00005 -0.00144 0.01678 0.01533 2.43021 D7 1.00189 -0.00015 0.00465 -0.00383 0.00083 1.00272 D8 -2.20299 -0.00017 0.00251 -0.00632 -0.00380 -2.20679 D9 -1.04896 0.00003 0.00521 -0.00448 0.00073 -1.04823 D10 2.02935 0.00000 0.00307 -0.00697 -0.00390 2.02545 D11 3.08605 -0.00002 0.00607 -0.00327 0.00279 3.08885 D12 -0.11882 -0.00004 0.00393 -0.00576 -0.00184 -0.12066 D13 -2.96891 -0.00006 0.00808 0.01688 0.02497 -2.94394 D14 -0.89867 0.00017 0.00812 0.01793 0.02605 -0.87262 D15 1.23859 0.00016 0.00812 0.01654 0.02466 1.26325 D16 -3.11985 -0.00019 -0.00706 -0.01561 -0.02267 3.14067 D17 0.03579 -0.00018 -0.00758 -0.01634 -0.02391 0.01188 D18 -0.02079 -0.00025 -0.00524 -0.01936 -0.02461 -0.04540 D19 3.13485 -0.00025 -0.00576 -0.02009 -0.02585 3.10899 D20 -3.13206 0.00001 -0.00041 -0.00029 -0.00070 -3.13276 D21 0.01106 0.00001 -0.00023 -0.00003 -0.00025 0.01081 D22 -0.00391 0.00000 0.00009 0.00039 0.00048 -0.00343 D23 3.13920 0.00000 0.00027 0.00066 0.00093 3.14013 D24 3.13363 -0.00001 0.00065 0.00063 0.00128 3.13491 D25 -0.03547 0.00001 0.00106 0.00107 0.00213 -0.03334 D26 0.00638 0.00000 0.00011 -0.00010 0.00002 0.00640 D27 3.12046 0.00002 0.00052 0.00034 0.00087 3.12133 D28 0.00351 -0.00001 -0.00016 -0.00053 -0.00069 0.00282 D29 -3.14157 -0.00001 -0.00021 -0.00067 -0.00088 3.14074 D30 -3.13966 -0.00001 -0.00035 -0.00080 -0.00115 -3.14080 D31 -0.00155 -0.00001 -0.00040 -0.00094 -0.00134 -0.00288 D32 -0.00553 0.00001 0.00002 0.00037 0.00038 -0.00515 D33 3.14133 0.00001 0.00000 0.00044 0.00044 -3.14141 D34 3.13955 0.00002 0.00007 0.00050 0.00058 3.14013 D35 0.00323 0.00001 0.00006 0.00058 0.00064 0.00387 D36 0.00804 -0.00002 0.00019 -0.00007 0.00012 0.00816 D37 -3.13805 0.00000 -0.00036 0.00016 -0.00020 -3.13825 D38 -3.13882 -0.00001 0.00021 -0.00015 0.00006 -3.13877 D39 -0.00173 0.00001 -0.00034 0.00008 -0.00026 -0.00199 D40 -0.00849 0.00001 -0.00026 -0.00006 -0.00031 -0.00881 D41 -3.12311 -0.00001 -0.00065 -0.00047 -0.00112 -3.12424 D42 3.13759 -0.00001 0.00029 -0.00029 0.00000 3.13758 D43 0.02297 -0.00003 -0.00011 -0.00070 -0.00081 0.02215 D44 3.10365 -0.00001 0.00048 0.00086 0.00134 3.10499 D45 -0.03076 -0.00009 -0.00180 -0.00550 -0.00729 -0.03804 D46 0.02403 0.00000 0.00259 0.00327 0.00586 0.02989 D47 -3.11037 -0.00008 0.00032 -0.00308 -0.00276 -3.11314 D48 -3.10481 0.00003 -0.00211 -0.00103 -0.00314 -3.10795 D49 0.04267 -0.00008 0.00060 -0.00100 -0.00041 0.04226 D50 -0.02713 0.00000 -0.00428 -0.00361 -0.00789 -0.03501 D51 3.12035 -0.00011 -0.00157 -0.00358 -0.00515 3.11520 D52 -0.00947 0.00000 -0.00225 -0.00352 -0.00577 -0.01524 D53 3.13107 0.00007 0.00086 0.00279 0.00366 3.13473 D54 3.12481 0.00008 0.00005 0.00295 0.00301 3.12782 D55 -0.01784 0.00015 0.00317 0.00926 0.01244 -0.00540 D56 -0.00218 0.00001 0.00358 0.00408 0.00768 0.00550 D57 3.13699 0.00004 -0.00088 0.00017 -0.00070 3.13628 D58 3.14047 -0.00006 0.00046 -0.00225 -0.00177 3.13870 D59 -0.00355 -0.00004 -0.00400 -0.00615 -0.01015 -0.01370 D60 -0.00085 -0.00001 -0.00526 -0.00439 -0.00966 -0.01051 D61 -3.12225 -0.00012 -0.00521 -0.00387 -0.00903 -3.13128 D62 -3.14002 -0.00004 -0.00077 -0.00049 -0.00129 -3.14131 D63 0.02177 -0.00014 -0.00072 0.00003 -0.00066 0.02111 D64 0.01558 0.00001 0.00564 0.00417 0.00980 0.02538 D65 -3.13190 0.00012 0.00294 0.00414 0.00705 -3.12485 D66 3.13698 0.00012 0.00547 0.00368 0.00919 -3.13702 D67 -0.01050 0.00023 0.00277 0.00364 0.00644 -0.00406 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.080882 0.001800 NO RMS Displacement 0.018004 0.001200 NO Predicted change in Energy=-2.280786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131116 -0.034112 -0.036870 2 6 0 0.010082 -0.157187 1.484351 3 6 0 1.235713 0.004038 2.324564 4 6 0 1.079881 -0.115225 3.713865 5 6 0 2.175611 0.033510 4.559049 6 6 0 3.439601 0.306455 4.027868 7 6 0 3.600536 0.423294 2.646077 8 6 0 2.504996 0.278698 1.794338 9 1 0 2.656783 0.357430 0.722825 10 1 0 4.582645 0.632448 2.228764 11 1 0 4.296114 0.422594 4.687743 12 1 0 2.045816 -0.059704 5.634641 13 1 0 0.088783 -0.326809 4.105341 14 8 0 -1.074950 -0.431229 1.992763 15 6 0 0.744672 -1.307497 -0.578891 16 6 0 0.104172 -2.525749 -0.312484 17 6 0 0.618601 -3.711950 -0.833576 18 6 0 1.762433 -3.689392 -1.637295 19 6 0 2.396215 -2.475934 -1.914195 20 6 0 1.878518 -1.286063 -1.397790 21 1 0 2.363590 -0.337437 -1.626413 22 1 0 3.280273 -2.454871 -2.546831 23 1 0 2.164876 -4.616360 -2.038670 24 1 0 0.123153 -4.656066 -0.619848 25 1 0 -0.792450 -2.527025 0.303906 26 8 0 -1.184037 0.171555 -0.536589 27 1 0 -1.125377 0.066050 -1.503689 28 1 0 0.778264 0.821987 -0.284830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530984 0.000000 3 C 2.607290 1.494698 0.000000 4 C 3.869722 2.473250 1.403091 0.000000 5 C 5.030607 3.765587 2.424294 1.391790 0.000000 6 C 5.252062 4.294885 2.801753 2.417579 1.397971 7 C 4.409569 3.818105 2.423125 2.789959 2.416982 8 C 3.014378 2.551603 1.402732 2.422955 2.795039 9 H 2.666353 2.801745 2.170229 3.414138 3.879828 10 H 5.039197 4.699574 3.406762 3.877356 3.403346 11 H 6.314883 5.382186 3.889197 3.403209 2.159741 12 H 5.986048 4.623702 3.408363 2.150695 1.087398 13 H 4.152755 2.627651 2.143845 1.086414 2.165763 14 O 2.394098 1.229177 2.374598 2.775852 4.167488 15 C 1.513851 2.473823 3.223553 4.467844 5.499483 16 C 2.506979 2.974484 3.825471 4.793133 5.879838 17 C 3.794584 4.287123 4.915612 5.816222 6.747826 18 C 4.310873 5.029103 5.441984 6.471126 7.240539 19 C 3.823286 4.756084 5.046197 6.243456 6.946140 20 C 2.544189 3.615543 3.991676 5.304498 6.108475 21 H 2.757280 3.904913 4.122977 5.496896 6.199426 22 H 4.698635 5.676612 5.827259 7.036475 7.609589 23 H 5.398183 6.077750 6.422557 7.384382 8.071636 24 H 4.658582 4.967932 5.623515 6.349460 7.281874 25 H 2.680246 2.766522 3.821359 4.577143 5.785497 26 O 1.421845 2.370273 3.750926 4.824307 6.105065 27 H 1.934002 3.204292 4.498235 5.667354 6.903215 28 H 1.101449 2.163074 2.772587 4.118119 5.102690 6 7 8 9 10 6 C 0.000000 7 C 1.396029 0.000000 8 C 2.421345 1.395198 0.000000 9 H 3.396867 2.143340 1.085070 0.000000 10 H 2.156292 1.087397 2.151857 2.460169 0.000000 11 H 1.087445 2.156902 3.405966 4.290946 2.484495 12 H 2.158340 3.403227 3.882434 4.967214 4.302856 13 H 3.411012 3.876146 3.397860 4.301652 4.963517 14 O 5.006696 4.797624 3.655049 4.020019 5.761552 15 C 5.575814 4.642414 3.353649 2.850020 5.135790 16 C 6.163207 5.447430 4.250597 3.987532 6.040601 17 C 6.909360 6.172533 5.137089 4.810034 6.630638 18 C 7.132584 6.216115 5.298418 4.769361 6.448124 19 C 6.643678 5.536424 4.620935 3.879398 5.621976 20 C 5.866077 4.715942 3.609796 2.793524 4.913744 21 H 5.791657 4.512529 3.478671 2.467331 4.552721 22 H 7.132809 5.945813 5.188371 4.357572 5.833868 23 H 7.915928 7.028946 6.226493 5.710203 7.183772 24 H 7.564834 6.968383 5.987768 5.775569 7.481312 25 H 6.309260 5.786923 4.578932 4.515837 6.525258 26 O 6.498499 5.751945 4.365050 4.046303 6.412036 27 H 7.175997 6.299400 4.909359 4.398523 6.843502 28 H 5.093903 4.088324 2.756756 2.181746 4.563704 11 12 13 14 15 11 H 0.000000 12 H 2.488587 0.000000 13 H 4.313053 2.498016 0.000000 14 O 6.069618 4.810457 2.414159 0.000000 15 C 6.583569 6.469771 4.830524 3.269904 0.000000 16 C 7.160123 6.724556 4.934850 3.330391 1.401910 17 C 7.816874 7.563973 6.011055 4.649670 2.421188 18 C 7.958270 8.132404 6.861919 5.643021 2.798121 19 C 7.456316 7.933843 6.795424 5.611962 2.424021 20 C 6.767421 7.140520 5.865813 4.577069 1.398807 21 H 6.646868 7.273309 6.166673 4.993074 2.158521 22 H 7.851801 8.613779 7.678909 6.608404 3.408596 23 H 8.670516 8.925077 7.775556 6.653138 3.885423 24 H 8.448485 7.996363 6.408670 5.109837 3.406007 25 H 7.335650 6.523816 4.479780 2.706364 2.151587 26 O 7.575534 6.969183 4.839003 2.602474 2.430906 27 H 8.237324 7.812044 5.752368 3.531997 2.497792 28 H 6.104200 6.117533 4.590067 3.192551 2.149953 16 17 18 19 20 16 C 0.000000 17 C 1.394004 0.000000 18 C 2.420541 1.398150 0.000000 19 C 2.796680 2.419790 1.396722 0.000000 20 C 2.421366 2.791174 2.418021 1.396595 0.000000 21 H 3.408825 3.880839 3.405453 2.158021 1.089704 22 H 3.883934 3.405875 2.157576 1.087304 2.156693 23 H 3.405418 2.158976 1.087352 2.156487 3.403470 24 H 2.152460 1.087431 2.157985 3.405161 3.878585 25 H 1.088058 2.165405 3.412738 3.884606 3.401445 26 O 2.997525 4.291773 4.979975 4.661030 3.499365 27 H 3.106153 4.214711 4.739266 4.362546 3.295878 28 H 3.415040 4.569813 4.811474 4.018566 2.625473 21 22 23 24 25 21 H 0.000000 22 H 2.484150 0.000000 23 H 4.303328 2.484829 0.000000 24 H 4.968228 4.304176 2.486618 0.000000 25 H 4.298955 4.971819 4.312628 2.494888 0.000000 26 O 3.745990 5.556010 6.032877 5.002160 2.853438 27 H 3.514364 5.181982 5.747777 4.963707 3.178408 28 H 2.378522 4.702605 5.879989 5.527248 3.745615 26 27 28 26 O 0.000000 27 H 0.974605 0.000000 28 H 2.082563 2.383465 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.658333 1.181403 -0.973056 2 6 0 0.555525 1.385454 -0.062659 3 6 0 1.627109 0.343697 -0.038730 4 6 0 2.722193 0.570870 0.808530 5 6 0 3.762642 -0.351197 0.874410 6 6 0 3.724195 -1.509612 0.092797 7 6 0 2.635550 -1.741741 -0.749738 8 6 0 1.591484 -0.819128 -0.822456 9 1 0 0.747871 -1.028365 -1.472005 10 1 0 2.600390 -2.643102 -1.356981 11 1 0 4.536762 -2.230480 0.143992 12 1 0 4.607958 -0.166918 1.533132 13 1 0 2.732108 1.477843 1.406525 14 8 0 0.614700 2.372014 0.668145 15 6 0 -1.577795 0.162677 -0.333889 16 6 0 -2.066224 0.417102 0.955319 17 6 0 -2.949537 -0.479091 1.555187 18 6 0 -3.365239 -1.623469 0.867862 19 6 0 -2.889541 -1.873879 -0.421261 20 6 0 -2.009255 -0.973851 -1.025847 21 1 0 -1.650119 -1.160780 -2.037545 22 1 0 -3.218911 -2.758200 -0.961375 23 1 0 -4.050428 -2.323735 1.339536 24 1 0 -3.321641 -0.282186 2.557820 25 1 0 -1.744321 1.318061 1.473508 26 8 0 -1.287763 2.449391 -1.105980 27 1 0 -2.149636 2.280451 -1.528459 28 1 0 -0.322176 0.810769 -1.954289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8457468 0.3733980 0.3119500 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8076206231 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003866 0.000392 0.000748 Ang= 0.45 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854699427 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10033152D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1150983600 words. Actual scratch disk usage= 1135044528 words. GetIJB would need an additional 55134140 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056614729D+00 E2= -0.2893452789D+00 alpha-beta T2 = 0.5406712563D+00 E2= -0.1551713133D+01 beta-beta T2 = 0.1056614729D+00 E2= -0.2893452789D+00 ANorm= 0.1323629178D+01 E2 = -0.2130403691D+01 EUMP2 = -0.68898510311799D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.68D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.35D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.22D-07 Max=9.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=3.59D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.55D-09 Max=1.94D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=5.36D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.39D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.62D-10 Max=5.43D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.02D-11 Max=2.50D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.40D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.28D-11 Max=4.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000129384 -0.000090140 -0.000270275 2 6 -0.000403424 -0.000195894 -0.000191963 3 6 0.000107872 0.000164164 -0.000044725 4 6 -0.000223599 0.000100576 0.000066436 5 6 -0.000034284 -0.000021276 0.000196573 6 6 0.000123778 -0.000016806 0.000055507 7 6 0.000194478 0.000117358 -0.000065856 8 6 0.000097402 -0.000113714 -0.000255065 9 1 0.000005672 -0.000063568 0.000033155 10 1 0.000016149 -0.000045157 0.000029985 11 1 0.000012532 0.000007674 0.000010393 12 1 0.000025383 0.000020513 -0.000008383 13 1 0.000037705 -0.000008172 -0.000010396 14 8 -0.000074095 -0.000075154 -0.000210743 15 6 -0.000464118 0.000367006 0.000062715 16 6 0.000080620 0.000007355 0.000171030 17 6 -0.000427626 -0.000047970 -0.000131744 18 6 0.000873906 0.000195710 0.000143909 19 6 -0.000650657 -0.000565580 -0.000282510 20 6 0.000544650 0.000194727 0.000300751 21 1 -0.000026380 -0.000006825 -0.000063955 22 1 0.000098050 0.000099466 -0.000045226 23 1 -0.000110274 0.000001456 -0.000057781 24 1 -0.000033079 -0.000007766 0.000007445 25 1 0.000060442 -0.000129150 0.000065828 26 8 -0.000092018 -0.000058429 -0.000317092 27 1 0.000030227 0.000017956 0.000564103 28 1 0.000101304 0.000151640 0.000247886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873906 RMS 0.000217339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559883 RMS 0.000126761 Search for a local minimum. Step number 11 out of a maximum of 152 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 6 7 8 9 10 11 DE= -2.64D-05 DEPred=-2.28D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4000D+00 2.4691D-01 Trust test= 1.16D+00 RLast= 8.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00508 0.00751 0.01572 0.01880 Eigenvalues --- 0.01979 0.02713 0.02769 0.02816 0.02823 Eigenvalues --- 0.02825 0.02839 0.02846 0.02853 0.02854 Eigenvalues --- 0.02857 0.02860 0.02862 0.02865 0.02869 Eigenvalues --- 0.03030 0.03434 0.03666 0.06495 0.07345 Eigenvalues --- 0.08408 0.13277 0.15978 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16016 Eigenvalues --- 0.16188 0.16488 0.17874 0.20014 0.21981 Eigenvalues --- 0.22004 0.22013 0.22248 0.23584 0.23641 Eigenvalues --- 0.24962 0.25195 0.27107 0.29793 0.31094 Eigenvalues --- 0.31655 0.32030 0.33175 0.33225 0.33242 Eigenvalues --- 0.33249 0.33251 0.33322 0.33343 0.33403 Eigenvalues --- 0.33473 0.34801 0.43987 0.47332 0.50368 Eigenvalues --- 0.50442 0.50501 0.51906 0.52521 0.54391 Eigenvalues --- 0.56070 0.56299 0.56534 0.56625 0.56765 Eigenvalues --- 0.56895 0.64657 0.98200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.24944359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13751 0.19842 -0.26288 -0.09941 0.02636 Iteration 1 RMS(Cart)= 0.01985624 RMS(Int)= 0.00012120 Iteration 2 RMS(Cart)= 0.00020566 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89314 -0.00037 0.00080 -0.00069 0.00011 2.89325 R2 2.86076 -0.00017 0.00016 -0.00023 -0.00007 2.86069 R3 2.68690 -0.00004 0.00017 -0.00021 -0.00003 2.68686 R4 2.08144 0.00012 -0.00004 0.00019 0.00015 2.08159 R5 2.82457 0.00032 -0.00056 -0.00003 -0.00059 2.82398 R6 2.32281 -0.00001 0.00003 0.00000 0.00004 2.32284 R7 2.65146 0.00017 -0.00003 0.00012 0.00009 2.65155 R8 2.65078 0.00027 -0.00025 0.00021 -0.00004 2.65074 R9 2.63010 0.00020 -0.00017 0.00009 -0.00008 2.63003 R10 2.05303 -0.00004 0.00002 -0.00006 -0.00004 2.05298 R11 2.64178 0.00018 -0.00010 0.00012 0.00002 2.64180 R12 2.05488 -0.00001 0.00003 -0.00002 0.00001 2.05489 R13 2.63811 0.00014 -0.00012 0.00003 -0.00009 2.63802 R14 2.05497 0.00002 -0.00002 0.00003 0.00001 2.05498 R15 2.63654 0.00020 -0.00016 0.00014 -0.00003 2.63652 R16 2.05488 -0.00001 0.00002 0.00000 0.00002 2.05490 R17 2.05049 -0.00004 0.00014 -0.00018 -0.00005 2.05044 R18 2.64923 0.00018 -0.00015 0.00013 -0.00002 2.64921 R19 2.64336 0.00028 -0.00016 0.00027 0.00012 2.64348 R20 2.63429 0.00009 0.00003 0.00015 0.00018 2.63447 R21 2.05613 -0.00001 -0.00001 -0.00006 -0.00007 2.05606 R22 2.64212 0.00031 -0.00051 -0.00004 -0.00056 2.64156 R23 2.05495 0.00002 0.00000 0.00005 0.00004 2.05499 R24 2.63942 -0.00036 0.00033 -0.00032 0.00001 2.63943 R25 2.05480 -0.00002 0.00003 -0.00002 0.00000 2.05480 R26 2.63918 0.00023 -0.00017 0.00010 -0.00008 2.63911 R27 2.05471 0.00011 -0.00017 0.00008 -0.00009 2.05462 R28 2.05924 0.00000 0.00002 -0.00002 0.00000 2.05924 R29 1.84174 -0.00056 0.00074 -0.00040 0.00033 1.84207 A1 1.89671 0.00014 0.00049 0.00028 0.00077 1.89748 A2 1.86264 -0.00024 0.00091 -0.00173 -0.00082 1.86182 A3 1.90987 -0.00013 0.00000 -0.00068 -0.00068 1.90920 A4 1.95058 0.00006 -0.00011 0.00007 -0.00004 1.95053 A5 1.91246 0.00003 -0.00068 0.00122 0.00054 1.91300 A6 1.93040 0.00012 -0.00054 0.00074 0.00020 1.93060 A7 2.07721 -0.00029 0.00022 0.00009 0.00029 2.07751 A8 2.09288 -0.00011 0.00005 -0.00070 -0.00067 2.09221 A9 2.11223 0.00040 -0.00015 0.00081 0.00064 2.11288 A10 2.04470 0.00005 0.00042 -0.00002 0.00039 2.04510 A11 2.15390 -0.00004 -0.00052 0.00001 -0.00051 2.15338 A12 2.08452 -0.00001 0.00011 0.00003 0.00014 2.08466 A13 2.09992 -0.00001 -0.00012 -0.00011 -0.00023 2.09969 A14 2.06538 0.00001 -0.00001 -0.00001 -0.00001 2.06537 A15 2.11788 0.00000 0.00012 0.00011 0.00024 2.11812 A16 2.09665 0.00001 0.00003 0.00007 0.00011 2.09676 A17 2.09155 0.00002 -0.00010 0.00005 -0.00005 2.09150 A18 2.09497 -0.00003 0.00006 -0.00012 -0.00005 2.09492 A19 2.09055 0.00003 0.00001 0.00006 0.00007 2.09062 A20 2.09721 -0.00001 -0.00001 -0.00005 -0.00006 2.09715 A21 2.09542 -0.00002 0.00000 -0.00002 -0.00001 2.09540 A22 2.10025 -0.00003 -0.00001 -0.00009 -0.00010 2.10015 A23 2.09448 -0.00002 0.00012 -0.00006 0.00006 2.09454 A24 2.08845 0.00005 -0.00011 0.00016 0.00004 2.08849 A25 2.09446 0.00001 -0.00003 0.00004 0.00001 2.09447 A26 2.11071 -0.00001 -0.00035 -0.00022 -0.00057 2.11014 A27 2.07772 0.00000 0.00038 0.00016 0.00054 2.07826 A28 2.06889 0.00014 -0.00028 0.00001 -0.00028 2.06861 A29 2.12380 0.00000 -0.00008 0.00010 0.00001 2.12381 A30 2.08852 -0.00014 0.00027 -0.00019 0.00008 2.08860 A31 2.09418 0.00004 -0.00029 0.00007 -0.00022 2.09397 A32 2.07735 0.00010 -0.00033 0.00009 -0.00025 2.07710 A33 2.11165 -0.00014 0.00063 -0.00017 0.00045 2.11210 A34 2.09793 0.00002 0.00008 0.00008 0.00015 2.09808 A35 2.09114 -0.00003 0.00007 -0.00006 0.00000 2.09114 A36 2.09408 0.00001 -0.00015 -0.00004 -0.00020 2.09388 A37 2.09348 -0.00005 0.00020 -0.00018 0.00001 2.09349 A38 2.09582 -0.00003 0.00029 0.00010 0.00038 2.09620 A39 2.09384 0.00008 -0.00050 0.00008 -0.00042 2.09342 A40 2.09288 0.00016 -0.00027 0.00034 0.00006 2.09294 A41 2.09569 0.00002 0.00053 0.00051 0.00105 2.09675 A42 2.09443 -0.00018 -0.00029 -0.00085 -0.00113 2.09330 A43 2.09888 -0.00003 -0.00005 -0.00013 -0.00019 2.09870 A44 2.09092 0.00004 -0.00018 0.00005 -0.00012 2.09080 A45 2.09335 -0.00001 0.00021 0.00009 0.00031 2.09366 A46 1.85191 -0.00013 0.00058 -0.00027 0.00031 1.85222 D1 1.33239 0.00003 0.00286 0.00177 0.00463 1.33702 D2 -1.76523 -0.00006 0.00059 -0.00332 -0.00273 -1.76796 D3 -2.84466 0.00004 0.00351 0.00102 0.00453 -2.84013 D4 0.34090 -0.00005 0.00124 -0.00408 -0.00283 0.33807 D5 -0.75535 -0.00002 0.00339 0.00053 0.00392 -0.75144 D6 2.43021 -0.00011 0.00112 -0.00457 -0.00344 2.42677 D7 1.00272 -0.00008 0.00457 -0.00489 -0.00032 1.00239 D8 -2.20679 -0.00007 0.00298 -0.00633 -0.00335 -2.21013 D9 -1.04823 0.00009 0.00321 -0.00298 0.00023 -1.04800 D10 2.02545 0.00010 0.00162 -0.00441 -0.00279 2.02266 D11 3.08885 -0.00013 0.00446 -0.00483 -0.00037 3.08848 D12 -0.12066 -0.00012 0.00287 -0.00626 -0.00339 -0.12405 D13 -2.94394 -0.00008 0.00798 0.01170 0.01969 -2.92426 D14 -0.87262 -0.00002 0.00908 0.01101 0.02008 -0.85254 D15 1.26325 0.00015 0.00774 0.01314 0.02088 1.28413 D16 3.14067 -0.00026 -0.00852 -0.01917 -0.02769 3.11298 D17 0.01188 -0.00028 -0.00899 -0.02045 -0.02944 -0.01756 D18 -0.04540 -0.00018 -0.00622 -0.01405 -0.02027 -0.06567 D19 3.10899 -0.00020 -0.00669 -0.01534 -0.02202 3.08697 D20 -3.13276 0.00000 -0.00035 -0.00045 -0.00081 -3.13356 D21 0.01081 -0.00001 -0.00016 -0.00036 -0.00052 0.01029 D22 -0.00343 0.00002 0.00009 0.00077 0.00087 -0.00256 D23 3.14013 0.00001 0.00029 0.00086 0.00115 3.14129 D24 3.13491 0.00001 0.00058 0.00102 0.00160 3.13651 D25 -0.03334 -0.00002 0.00087 -0.00006 0.00081 -0.03253 D26 0.00640 -0.00001 0.00009 -0.00029 -0.00019 0.00620 D27 3.12133 -0.00004 0.00039 -0.00137 -0.00098 3.12035 D28 0.00282 -0.00001 -0.00019 -0.00074 -0.00093 0.00190 D29 3.14074 -0.00001 -0.00024 -0.00070 -0.00094 3.13980 D30 -3.14080 -0.00001 -0.00039 -0.00083 -0.00122 3.14116 D31 -0.00288 -0.00001 -0.00044 -0.00079 -0.00123 -0.00412 D32 -0.00515 0.00001 0.00010 0.00021 0.00031 -0.00484 D33 -3.14141 0.00001 0.00012 0.00041 0.00053 -3.14087 D34 3.14013 0.00000 0.00015 0.00017 0.00032 3.14045 D35 0.00387 0.00001 0.00017 0.00037 0.00055 0.00441 D36 0.00816 0.00000 0.00009 0.00028 0.00037 0.00852 D37 -3.13825 0.00003 -0.00014 0.00090 0.00076 -3.13749 D38 -3.13877 0.00000 0.00006 0.00008 0.00014 -3.13863 D39 -0.00199 0.00003 -0.00016 0.00070 0.00054 -0.00145 D40 -0.00881 0.00000 -0.00018 -0.00024 -0.00042 -0.00923 D41 -3.12424 0.00004 -0.00046 0.00083 0.00037 -3.12387 D42 3.13758 -0.00003 0.00004 -0.00086 -0.00081 3.13677 D43 0.02215 0.00001 -0.00024 0.00021 -0.00003 0.02213 D44 3.10499 -0.00007 0.00045 -0.00117 -0.00072 3.10427 D45 -0.03804 -0.00005 -0.00228 -0.00391 -0.00618 -0.04423 D46 0.02989 -0.00008 0.00202 0.00023 0.00225 0.03214 D47 -3.11314 -0.00007 -0.00071 -0.00251 -0.00322 -3.11635 D48 -3.10795 0.00011 -0.00133 0.00183 0.00050 -3.10745 D49 0.04226 -0.00004 0.00022 -0.00027 -0.00005 0.04221 D50 -0.03501 0.00013 -0.00295 0.00038 -0.00257 -0.03759 D51 3.11520 -0.00002 -0.00141 -0.00171 -0.00312 3.11208 D52 -0.01524 0.00007 -0.00200 -0.00057 -0.00258 -0.01782 D53 3.13473 0.00003 0.00131 0.00174 0.00305 3.13778 D54 3.12782 0.00005 0.00077 0.00222 0.00300 3.13082 D55 -0.00540 0.00001 0.00408 0.00454 0.00863 0.00323 D56 0.00550 -0.00011 0.00291 0.00031 0.00322 0.00871 D57 3.13628 0.00004 -0.00031 0.00040 0.00009 3.13638 D58 3.13870 -0.00006 -0.00041 -0.00201 -0.00242 3.13628 D59 -0.01370 0.00008 -0.00363 -0.00192 -0.00555 -0.01925 D60 -0.01051 0.00015 -0.00382 0.00030 -0.00352 -0.01403 D61 -3.13128 0.00007 -0.00314 0.00030 -0.00284 -3.13411 D62 -3.14131 0.00001 -0.00061 0.00020 -0.00041 3.14147 D63 0.02111 -0.00008 0.00007 0.00020 0.00028 0.02139 D64 0.02538 -0.00016 0.00386 -0.00064 0.00321 0.02859 D65 -3.12485 -0.00001 0.00231 0.00146 0.00376 -3.12108 D66 -3.13702 -0.00007 0.00318 -0.00063 0.00256 -3.13446 D67 -0.00406 0.00008 0.00163 0.00147 0.00311 -0.00095 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.098127 0.001800 NO RMS Displacement 0.019863 0.001200 NO Predicted change in Energy=-1.451562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130611 -0.037999 -0.031005 2 6 0 0.011075 -0.167037 1.489900 3 6 0 1.235534 -0.000863 2.330299 4 6 0 1.075291 -0.091855 3.721287 5 6 0 2.170629 0.062304 4.565940 6 6 0 3.438638 0.311379 4.032587 7 6 0 3.603989 0.399286 2.649224 8 6 0 2.508802 0.249945 1.797871 9 1 0 2.663258 0.305504 0.725314 10 1 0 4.589329 0.589098 2.230265 11 1 0 4.294857 0.431229 4.692187 12 1 0 2.037446 -0.008025 5.642861 13 1 0 0.081297 -0.286334 4.114225 14 8 0 -1.074016 -0.442210 1.997621 15 6 0 0.745998 -1.307721 -0.579395 16 6 0 0.108106 -2.528239 -0.317182 17 6 0 0.623716 -3.711127 -0.844856 18 6 0 1.763820 -3.682573 -1.653156 19 6 0 2.395387 -2.466865 -1.925217 20 6 0 1.876573 -1.280188 -1.402727 21 1 0 2.357650 -0.329274 -1.630277 22 1 0 3.278272 -2.440290 -2.559199 23 1 0 2.167317 -4.606771 -2.059830 24 1 0 0.128816 -4.656833 -0.636847 25 1 0 -0.784246 -2.534176 0.305282 26 8 0 -1.185759 0.166913 -0.527770 27 1 0 -1.132265 0.047295 -1.493703 28 1 0 0.775505 0.820875 -0.275572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531043 0.000000 3 C 2.607296 1.494385 0.000000 4 C 3.869757 2.473317 1.403141 0.000000 5 C 5.030272 3.765408 2.424145 1.391750 0.000000 6 C 5.251466 4.294454 2.801597 2.417626 1.397981 7 C 4.408991 3.817563 2.423099 2.790135 2.416998 8 C 3.013883 2.550953 1.402710 2.423079 2.794955 9 H 2.665392 2.800350 2.169847 3.413999 3.879721 10 H 5.038528 4.698968 3.406759 3.877539 3.403381 11 H 6.314243 5.381761 3.889045 3.403214 2.159719 12 H 5.985790 4.623695 3.408252 2.150631 1.087402 13 H 4.152955 2.627973 2.143862 1.086391 2.165849 14 O 2.393708 1.229196 2.374760 2.777282 4.168755 15 C 1.513812 2.474521 3.227049 4.481365 5.511897 16 C 2.506731 2.974935 3.829867 4.814629 5.899982 17 C 3.794387 4.288005 4.921584 5.844033 6.775576 18 C 4.310646 5.030895 5.449953 6.500151 7.270952 19 C 3.823171 4.757854 5.053300 6.266286 6.970103 20 C 2.544217 3.617524 3.997885 5.320687 6.124846 21 H 2.757211 3.907459 4.129548 5.508181 6.211394 22 H 4.697930 5.677805 5.833591 7.057818 7.632658 23 H 5.397961 6.079573 6.430851 7.416085 8.105622 24 H 4.658398 4.969425 5.630882 6.381863 7.314933 25 H 2.679731 2.763911 3.820718 4.592593 5.798811 26 O 1.421827 2.369583 3.749582 4.820144 6.100996 27 H 1.934326 3.202351 4.497976 5.664697 6.901348 28 H 1.101529 2.162686 2.770820 4.110697 5.095295 6 7 8 9 10 6 C 0.000000 7 C 1.395981 0.000000 8 C 2.421224 1.395184 0.000000 9 H 3.396955 2.143642 1.085045 0.000000 10 H 2.156289 1.087405 2.151879 2.460702 0.000000 11 H 1.087449 2.156854 3.405866 4.291154 2.484491 12 H 2.158318 3.403208 3.882354 4.967113 4.302845 13 H 3.411109 3.876295 3.397921 4.301338 4.963672 14 O 5.007298 4.797545 3.654527 4.018092 5.761181 15 C 5.580517 4.637452 3.344427 2.825003 5.124774 16 C 6.170605 5.439776 4.237346 3.955464 6.024005 17 C 6.920534 6.163288 5.121294 4.770586 6.608661 18 C 7.147331 6.209530 5.284817 4.729785 6.427413 19 C 6.656008 5.531822 4.610348 3.844880 5.605384 20 C 5.875013 4.714117 3.603450 2.768005 4.904274 21 H 5.800604 4.516446 3.480021 2.458688 4.552756 22 H 7.144862 5.941124 5.178177 4.325004 5.816789 23 H 7.932339 7.021383 6.211777 5.668636 7.160176 24 H 7.579028 6.959844 5.972324 5.736171 7.458975 25 H 6.310526 5.775455 4.563258 4.486145 6.506590 26 O 6.496366 5.752301 4.366380 4.050229 6.413785 27 H 7.176544 6.302368 4.912525 4.404169 6.848221 28 H 5.090392 4.090536 2.762145 2.197951 4.569266 11 12 13 14 15 11 H 0.000000 12 H 2.488499 0.000000 13 H 4.313122 2.498140 0.000000 14 O 6.070287 4.812223 2.416414 0.000000 15 C 6.588469 6.486410 4.849240 3.271479 0.000000 16 C 7.168062 6.752477 4.966309 3.332753 1.401901 17 C 7.829127 7.602767 6.051108 4.652719 2.421112 18 C 7.974515 8.173679 6.901304 5.646365 2.798008 19 C 7.469737 7.965539 6.825290 5.614681 2.423909 20 C 6.776800 7.161326 5.886214 4.579362 1.398869 21 H 6.656177 7.287267 6.179234 4.995071 2.158502 22 H 7.865219 8.644614 7.706800 6.610549 3.408042 23 H 8.688936 8.972000 7.818991 6.656781 3.885302 24 H 8.464211 8.042948 6.455711 5.113734 3.405990 25 H 7.337292 6.544703 4.506663 2.706345 2.151394 26 O 7.573306 6.963931 4.833112 2.600214 2.430822 27 H 8.238100 7.809013 5.747425 3.525954 2.489960 28 H 6.100515 6.107980 4.580191 3.191162 2.150372 16 17 18 19 20 16 C 0.000000 17 C 1.394101 0.000000 18 C 2.420475 1.397856 0.000000 19 C 2.796640 2.419542 1.396725 0.000000 20 C 2.421470 2.791117 2.418033 1.396555 0.000000 21 H 3.408829 3.880766 3.405551 2.158172 1.089702 22 H 3.883855 3.405976 2.158182 1.087257 2.155928 23 H 3.405506 2.158946 1.087353 2.156231 3.403303 24 H 2.152563 1.087453 2.157615 3.404879 3.878525 25 H 1.088021 2.165730 3.412760 3.884549 3.401432 26 O 2.997045 4.291146 4.978459 4.659855 3.498218 27 H 3.091294 4.198834 4.724897 4.353336 3.289924 28 H 3.415218 4.570138 4.812021 4.019276 2.626270 21 22 23 24 25 21 H 0.000000 22 H 2.483311 0.000000 23 H 4.303222 2.485403 0.000000 24 H 4.968135 4.304367 2.486539 0.000000 25 H 4.298778 4.971733 4.312903 2.495388 0.000000 26 O 3.743991 5.554439 6.031450 5.000852 2.855008 27 H 3.512829 5.174573 5.733068 4.945032 3.165668 28 H 2.379338 4.702552 5.880481 5.527568 3.745208 26 27 28 26 O 0.000000 27 H 0.974781 0.000000 28 H 2.082745 2.392041 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.653982 1.178165 -0.972722 2 6 0 0.558919 1.380684 -0.060610 3 6 0 1.630219 0.339086 -0.036579 4 6 0 2.740710 0.580821 0.786330 5 6 0 3.781008 -0.341453 0.850807 6 6 0 3.726542 -1.514984 0.093040 7 6 0 2.622274 -1.761859 -0.724522 8 6 0 1.578536 -0.838835 -0.796464 9 1 0 0.722376 -1.058981 -1.425630 10 1 0 2.574352 -2.675292 -1.312566 11 1 0 4.538866 -2.236174 0.143648 12 1 0 4.638770 -0.145604 1.489814 13 1 0 2.762261 1.498869 1.366822 14 8 0 0.620377 2.370490 0.665634 15 6 0 -1.578332 0.163803 -0.333759 16 6 0 -2.068394 0.422512 0.953966 17 6 0 -2.956846 -0.469116 1.553275 18 6 0 -3.378231 -1.611026 0.865905 19 6 0 -2.900259 -1.866012 -0.421482 20 6 0 -2.015187 -0.970633 -1.025890 21 1 0 -1.656834 -1.159047 -2.037589 22 1 0 -3.231364 -2.749624 -0.961600 23 1 0 -4.067451 -2.307804 1.336875 24 1 0 -3.332574 -0.267648 2.553671 25 1 0 -1.739611 1.320381 1.473120 26 8 0 -1.278625 2.448156 -1.108873 27 1 0 -2.148262 2.279882 -1.515830 28 1 0 -0.316408 0.804950 -1.952579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8490683 0.3727458 0.3109686 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7334647578 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001994 -0.000368 0.001231 Ang= 0.27 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854637990 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10068912D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1150288976 words. Actual scratch disk usage= 1134327888 words. GetIJB would need an additional 55133608 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056676609D+00 E2= -0.2893642817D+00 alpha-beta T2 = 0.5406775786D+00 E2= -0.1551754221D+01 beta-beta T2 = 0.1056676609D+00 E2= -0.2893642817D+00 ANorm= 0.1323636242D+01 E2 = -0.2130482784D+01 EUMP2 = -0.68898512077369D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.68D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=2.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.16D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.34D-06 Max=5.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.23D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.22D-07 Max=9.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=3.11D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.69D-09 Max=1.97D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-09 Max=6.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.50D-10 Max=1.78D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.67D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.03D-11 Max=2.24D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.56D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.36D-11 Max=4.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000173164 -0.000226857 -0.000227935 2 6 -0.000644597 0.000272729 -0.000186022 3 6 0.000196307 0.000045519 0.000091230 4 6 -0.000233776 0.000063060 -0.000056107 5 6 -0.000024004 -0.000005107 0.000257264 6 6 0.000130763 -0.000030840 0.000101979 7 6 0.000184203 0.000130420 -0.000095261 8 6 0.000075821 -0.000029459 -0.000291719 9 1 0.000025509 -0.000103934 0.000048622 10 1 0.000009024 -0.000039200 0.000030781 11 1 0.000007316 0.000014872 0.000014168 12 1 0.000030928 0.000012032 -0.000008779 13 1 0.000019162 -0.000006143 0.000016502 14 8 0.000071809 -0.000256174 -0.000039487 15 6 -0.000637151 0.000441570 -0.000057351 16 6 0.000363623 -0.000036763 0.000368175 17 6 -0.000848920 -0.000064335 -0.000235510 18 6 0.001217230 0.000204655 0.000100144 19 6 -0.000610474 -0.000385303 -0.000279813 20 6 0.000418695 0.000141838 0.000263364 21 1 0.000036252 -0.000018725 0.000000663 22 1 0.000063370 -0.000024333 -0.000158313 23 1 -0.000154563 -0.000019133 -0.000047674 24 1 0.000046272 -0.000008316 0.000136882 25 1 -0.000054111 -0.000162550 -0.000055716 26 8 -0.000050992 -0.000183653 -0.000661498 27 1 0.000044400 0.000156977 0.000727980 28 1 0.000144742 0.000117152 0.000243431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217230 RMS 0.000275891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000738201 RMS 0.000136115 Search for a local minimum. Step number 12 out of a maximum of 152 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 6 7 8 9 10 11 12 DE= -1.77D-05 DEPred=-1.45D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 2.4000D+00 1.9380D-01 Trust test= 1.22D+00 RLast= 6.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00474 0.00970 0.01438 0.01896 Eigenvalues --- 0.02010 0.02725 0.02774 0.02816 0.02825 Eigenvalues --- 0.02837 0.02844 0.02848 0.02853 0.02854 Eigenvalues --- 0.02857 0.02860 0.02863 0.02868 0.02885 Eigenvalues --- 0.03048 0.03418 0.04163 0.06477 0.07408 Eigenvalues --- 0.08333 0.13525 0.15975 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16017 Eigenvalues --- 0.16402 0.16499 0.18509 0.19928 0.21982 Eigenvalues --- 0.22011 0.22027 0.22208 0.23626 0.23762 Eigenvalues --- 0.24950 0.25441 0.27467 0.29983 0.31074 Eigenvalues --- 0.31822 0.32164 0.33176 0.33225 0.33242 Eigenvalues --- 0.33251 0.33253 0.33327 0.33343 0.33406 Eigenvalues --- 0.33549 0.34922 0.44072 0.47466 0.50394 Eigenvalues --- 0.50445 0.50543 0.52037 0.52462 0.54258 Eigenvalues --- 0.56082 0.56297 0.56586 0.56691 0.56824 Eigenvalues --- 0.56918 0.65350 0.98267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.61075603D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61252 -0.31507 -0.37733 0.04054 0.03935 Iteration 1 RMS(Cart)= 0.03131258 RMS(Int)= 0.00025863 Iteration 2 RMS(Cart)= 0.00047379 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 -0.00011 0.00051 0.00045 0.00096 2.89422 R2 2.86069 -0.00014 -0.00003 -0.00028 -0.00031 2.86038 R3 2.68686 -0.00002 -0.00010 0.00026 0.00016 2.68703 R4 2.08159 0.00012 0.00015 0.00020 0.00035 2.08194 R5 2.82398 0.00041 -0.00079 0.00010 -0.00069 2.82329 R6 2.32284 -0.00002 -0.00002 -0.00002 -0.00004 2.32281 R7 2.65155 0.00013 -0.00001 0.00008 0.00006 2.65162 R8 2.65074 0.00028 -0.00018 0.00010 -0.00008 2.65066 R9 2.63003 0.00024 -0.00019 0.00015 -0.00004 2.62998 R10 2.05298 -0.00001 0.00004 -0.00007 -0.00003 2.05296 R11 2.64180 0.00018 -0.00008 0.00009 0.00001 2.64181 R12 2.05489 -0.00001 0.00002 0.00000 0.00002 2.05491 R13 2.63802 0.00019 -0.00016 0.00011 -0.00005 2.63797 R14 2.05498 0.00002 0.00000 0.00003 0.00003 2.05501 R15 2.63652 0.00022 -0.00015 0.00012 -0.00002 2.63650 R16 2.05490 -0.00001 0.00002 0.00000 0.00002 2.05491 R17 2.05044 -0.00005 -0.00006 0.00010 0.00004 2.05047 R18 2.64921 0.00022 -0.00016 0.00022 0.00007 2.64928 R19 2.64348 0.00033 -0.00001 0.00028 0.00027 2.64375 R20 2.63447 0.00005 0.00013 0.00005 0.00017 2.63464 R21 2.05606 0.00001 -0.00003 -0.00002 -0.00005 2.05602 R22 2.64156 0.00053 -0.00072 0.00025 -0.00046 2.64110 R23 2.05499 0.00001 0.00004 0.00000 0.00004 2.05503 R24 2.63943 -0.00035 0.00012 -0.00030 -0.00018 2.63925 R25 2.05480 -0.00002 0.00002 -0.00001 0.00001 2.05481 R26 2.63911 0.00028 -0.00015 0.00021 0.00006 2.63916 R27 2.05462 0.00014 -0.00013 0.00010 -0.00003 2.05459 R28 2.05924 0.00000 0.00000 0.00005 0.00004 2.05928 R29 1.84207 -0.00074 -0.00011 -0.00036 -0.00047 1.84160 A1 1.89748 0.00026 0.00101 0.00185 0.00286 1.90034 A2 1.86182 -0.00009 -0.00072 0.00105 0.00032 1.86214 A3 1.90920 -0.00021 -0.00031 -0.00238 -0.00269 1.90651 A4 1.95053 -0.00013 -0.00048 -0.00037 -0.00085 1.94969 A5 1.91300 0.00006 0.00054 0.00006 0.00060 1.91360 A6 1.93060 0.00010 -0.00005 -0.00021 -0.00027 1.93033 A7 2.07751 -0.00021 0.00062 -0.00087 -0.00025 2.07726 A8 2.09221 0.00010 -0.00047 0.00061 0.00015 2.09235 A9 2.11288 0.00011 -0.00007 0.00035 0.00028 2.11315 A10 2.04510 -0.00004 0.00015 0.00043 0.00058 2.04567 A11 2.15338 0.00004 -0.00033 -0.00062 -0.00095 2.15243 A12 2.08466 0.00000 0.00019 0.00020 0.00039 2.08505 A13 2.09969 0.00001 -0.00022 -0.00011 -0.00034 2.09936 A14 2.06537 0.00002 0.00000 0.00010 0.00010 2.06547 A15 2.11812 -0.00003 0.00023 0.00001 0.00024 2.11836 A16 2.09676 -0.00001 0.00008 -0.00003 0.00005 2.09681 A17 2.09150 0.00004 -0.00010 0.00015 0.00006 2.09156 A18 2.09492 -0.00003 0.00001 -0.00012 -0.00011 2.09481 A19 2.09062 0.00002 0.00006 0.00007 0.00014 2.09075 A20 2.09715 -0.00002 -0.00006 -0.00008 -0.00014 2.09701 A21 2.09540 -0.00001 0.00000 0.00001 0.00000 2.09541 A22 2.10015 -0.00001 -0.00007 0.00001 -0.00005 2.10009 A23 2.09454 -0.00003 0.00010 -0.00008 0.00002 2.09455 A24 2.08849 0.00003 -0.00004 0.00008 0.00004 2.08853 A25 2.09447 -0.00002 -0.00005 -0.00015 -0.00020 2.09427 A26 2.11014 0.00002 -0.00050 -0.00036 -0.00087 2.10927 A27 2.07826 -0.00001 0.00054 0.00047 0.00102 2.07928 A28 2.06861 0.00016 -0.00058 0.00072 0.00013 2.06874 A29 2.12381 0.00003 0.00026 -0.00044 -0.00018 2.12363 A30 2.08860 -0.00019 0.00014 -0.00036 -0.00022 2.08838 A31 2.09397 0.00010 -0.00025 0.00023 -0.00002 2.09395 A32 2.07710 0.00012 -0.00038 0.00047 0.00008 2.07718 A33 2.11210 -0.00023 0.00061 -0.00070 -0.00010 2.11199 A34 2.09808 -0.00001 0.00014 0.00002 0.00016 2.09824 A35 2.09114 -0.00004 0.00004 -0.00012 -0.00009 2.09105 A36 2.09388 0.00005 -0.00023 0.00010 -0.00014 2.09374 A37 2.09349 -0.00006 0.00007 -0.00014 -0.00006 2.09342 A38 2.09620 -0.00007 0.00042 -0.00012 0.00030 2.09650 A39 2.09342 0.00014 -0.00054 0.00029 -0.00025 2.09316 A40 2.09294 0.00013 -0.00007 0.00020 0.00013 2.09307 A41 2.09675 -0.00010 0.00097 0.00004 0.00101 2.09776 A42 2.09330 -0.00003 -0.00091 -0.00019 -0.00110 2.09220 A43 2.09870 0.00003 -0.00016 0.00011 -0.00006 2.09864 A44 2.09080 0.00002 -0.00014 -0.00016 -0.00030 2.09050 A45 2.09366 -0.00005 0.00030 0.00007 0.00037 2.09403 A46 1.85222 -0.00013 0.00009 0.00052 0.00061 1.85283 D1 1.33702 0.00008 0.00604 0.00950 0.01554 1.35256 D2 -1.76796 0.00010 0.00317 0.00651 0.00969 -1.75827 D3 -2.84013 0.00001 0.00561 0.01067 0.01629 -2.82385 D4 0.33807 0.00004 0.00275 0.00769 0.01044 0.34851 D5 -0.75144 -0.00003 0.00496 0.00973 0.01469 -0.73674 D6 2.42677 0.00000 0.00210 0.00674 0.00884 2.43561 D7 1.00239 -0.00006 -0.00121 -0.00487 -0.00609 0.99631 D8 -2.21013 -0.00005 -0.00412 -0.00627 -0.01039 -2.22052 D9 -1.04800 -0.00004 -0.00068 -0.00710 -0.00777 -1.05577 D10 2.02266 -0.00003 -0.00358 -0.00849 -0.01208 2.01058 D11 3.08848 -0.00013 -0.00066 -0.00661 -0.00728 3.08120 D12 -0.12405 -0.00012 -0.00357 -0.00801 -0.01158 -0.13563 D13 -2.92426 -0.00020 0.01772 0.00635 0.02407 -2.90018 D14 -0.85254 -0.00001 0.01823 0.00904 0.02726 -0.82528 D15 1.28413 0.00006 0.01855 0.00870 0.02725 1.31138 D16 3.11298 -0.00018 -0.02194 -0.02103 -0.04298 3.07001 D17 -0.01756 -0.00017 -0.02327 -0.02187 -0.04514 -0.06270 D18 -0.06567 -0.00020 -0.01905 -0.01801 -0.03706 -0.10273 D19 3.08697 -0.00020 -0.02037 -0.01885 -0.03922 3.04775 D20 -3.13356 0.00002 -0.00060 0.00015 -0.00045 -3.13402 D21 0.01029 0.00001 -0.00034 0.00000 -0.00035 0.00994 D22 -0.00256 0.00002 0.00066 0.00095 0.00161 -0.00095 D23 3.14129 0.00001 0.00092 0.00080 0.00172 -3.14018 D24 3.13651 -0.00002 0.00120 0.00034 0.00153 3.13805 D25 -0.03253 -0.00006 0.00098 -0.00136 -0.00038 -0.03291 D26 0.00620 -0.00002 -0.00015 -0.00052 -0.00068 0.00553 D27 3.12035 -0.00006 -0.00037 -0.00222 -0.00259 3.11776 D28 0.00190 -0.00001 -0.00074 -0.00078 -0.00153 0.00037 D29 3.13980 -0.00001 -0.00080 -0.00075 -0.00155 3.13825 D30 3.14116 0.00000 -0.00101 -0.00063 -0.00164 3.13953 D31 -0.00412 0.00000 -0.00107 -0.00059 -0.00166 -0.00577 D32 -0.00484 0.00000 0.00031 0.00018 0.00050 -0.00435 D33 -3.14087 0.00000 0.00045 0.00027 0.00072 -3.14016 D34 3.14045 0.00000 0.00037 0.00014 0.00052 3.14096 D35 0.00441 0.00000 0.00051 0.00023 0.00074 0.00515 D36 0.00852 0.00000 0.00019 0.00025 0.00044 0.00896 D37 -3.13749 0.00003 0.00044 0.00115 0.00159 -3.13590 D38 -3.13863 0.00000 0.00006 0.00016 0.00022 -3.13841 D39 -0.00145 0.00003 0.00030 0.00106 0.00137 -0.00008 D40 -0.00923 0.00001 -0.00027 -0.00007 -0.00034 -0.00957 D41 -3.12387 0.00005 -0.00004 0.00161 0.00157 -3.12231 D42 3.13677 -0.00002 -0.00052 -0.00097 -0.00149 3.13528 D43 0.02213 0.00002 -0.00028 0.00070 0.00042 0.02255 D44 3.10427 -0.00007 -0.00026 -0.00229 -0.00254 3.10172 D45 -0.04423 0.00001 -0.00567 -0.00222 -0.00789 -0.05212 D46 0.03214 -0.00009 0.00258 -0.00092 0.00167 0.03381 D47 -3.11635 -0.00001 -0.00284 -0.00085 -0.00368 -3.12004 D48 -3.10745 0.00012 -0.00024 0.00289 0.00266 -3.10479 D49 0.04221 -0.00001 -0.00045 0.00040 -0.00005 0.04217 D50 -0.03759 0.00014 -0.00320 0.00152 -0.00168 -0.03927 D51 3.11208 0.00001 -0.00341 -0.00097 -0.00438 3.10769 D52 -0.01782 0.00009 -0.00277 0.00112 -0.00165 -0.01946 D53 3.13778 -0.00002 0.00287 0.00061 0.00347 3.14126 D54 3.13082 0.00001 0.00276 0.00105 0.00381 3.13463 D55 0.00323 -0.00011 0.00839 0.00053 0.00893 0.01216 D56 0.00871 -0.00015 0.00355 -0.00193 0.00162 0.01033 D57 3.13638 0.00003 0.00004 0.00041 0.00045 3.13682 D58 3.13628 -0.00004 -0.00209 -0.00142 -0.00351 3.13277 D59 -0.01925 0.00015 -0.00560 0.00092 -0.00468 -0.02392 D60 -0.01403 0.00020 -0.00415 0.00253 -0.00163 -0.01566 D61 -3.13411 0.00012 -0.00413 -0.00008 -0.00421 -3.13833 D62 3.14147 0.00002 -0.00065 0.00019 -0.00046 3.14101 D63 0.02139 -0.00006 -0.00063 -0.00242 -0.00305 0.01834 D64 0.02859 -0.00020 0.00399 -0.00232 0.00167 0.03026 D65 -3.12108 -0.00006 0.00420 0.00017 0.00437 -3.11671 D66 -3.13446 -0.00012 0.00399 0.00028 0.00427 -3.13019 D67 -0.00095 0.00002 0.00420 0.00278 0.00698 0.00602 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.156269 0.001800 NO RMS Displacement 0.031348 0.001200 NO Predicted change in Energy=-1.703169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136025 -0.047129 -0.020270 2 6 0 0.016479 -0.186971 1.500193 3 6 0 1.237367 -0.008496 2.342616 4 6 0 1.068937 -0.057007 3.734801 5 6 0 2.161693 0.110506 4.580216 6 6 0 3.435172 0.328815 4.046401 7 6 0 3.608628 0.373152 2.661974 8 6 0 2.516038 0.211383 1.809575 9 1 0 2.675706 0.231218 0.736506 10 1 0 4.598490 0.537453 2.242871 11 1 0 4.289378 0.458399 4.706795 12 1 0 2.022358 0.074669 5.658070 13 1 0 0.070984 -0.229643 4.127871 14 8 0 -1.066537 -0.474427 2.005483 15 6 0 0.749410 -1.311884 -0.581771 16 6 0 0.114820 -2.535221 -0.324537 17 6 0 0.626962 -3.713145 -0.866736 18 6 0 1.758707 -3.676599 -1.685963 19 6 0 2.386896 -2.458163 -1.953102 20 6 0 1.871761 -1.276286 -1.416211 21 1 0 2.347503 -0.322478 -1.642971 22 1 0 3.265756 -2.424667 -2.592302 23 1 0 2.159392 -4.596776 -2.104377 24 1 0 0.132739 -4.660627 -0.665194 25 1 0 -0.769210 -2.548048 0.309547 26 8 0 -1.179936 0.164071 -0.515728 27 1 0 -1.131649 0.029509 -1.479718 28 1 0 0.781757 0.813844 -0.255913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531553 0.000000 3 C 2.607235 1.494020 0.000000 4 C 3.869235 2.473465 1.403175 0.000000 5 C 5.029180 3.765233 2.423921 1.391727 0.000000 6 C 5.250097 4.293795 2.801252 2.417648 1.397987 7 C 4.407952 3.816675 2.422917 2.790345 2.417076 8 C 3.013241 2.549940 1.402668 2.423350 2.795029 9 H 2.664614 2.798140 2.169302 3.413876 3.879805 10 H 5.037573 4.697999 3.406635 3.877755 3.403446 11 H 6.312768 5.381121 3.888715 3.403183 2.159652 12 H 5.984700 4.623845 3.408132 2.150654 1.087413 13 H 4.152664 2.628590 2.143943 1.086378 2.165959 14 O 2.394246 1.229175 2.374599 2.779393 4.170475 15 C 1.513647 2.477334 3.238666 4.506617 5.537494 16 C 2.506717 2.975497 3.841634 4.850784 5.936847 17 C 3.794364 4.290564 4.939327 5.893795 6.829714 18 C 4.310531 5.036313 5.473227 6.554533 7.332773 19 C 3.823002 4.764707 5.076956 6.313066 7.023747 20 C 2.544063 3.624098 4.017279 5.353885 6.161525 21 H 2.756739 3.915548 4.149204 5.534043 6.240998 22 H 4.697153 5.684505 5.857103 7.103805 7.687071 23 H 5.397851 6.085341 6.455864 7.476268 8.175714 24 H 4.658358 4.971519 5.648844 6.436593 7.375275 25 H 2.680080 2.758556 3.822178 4.616972 5.822089 26 O 1.421913 2.370353 3.747434 4.813865 6.094095 27 H 1.934647 3.200770 4.497101 5.660501 6.897497 28 H 1.101714 2.161294 2.763363 4.094710 5.078095 6 7 8 9 10 6 C 0.000000 7 C 1.395955 0.000000 8 C 2.421154 1.395173 0.000000 9 H 3.397310 2.144275 1.085064 0.000000 10 H 2.156283 1.087414 2.151901 2.461710 0.000000 11 H 1.087465 2.156844 3.405824 4.291706 2.484495 12 H 2.158266 3.403224 3.882438 4.967209 4.302814 13 H 3.411198 3.876485 3.398130 4.300968 4.963866 14 O 5.007586 4.796513 3.652883 4.014053 5.759582 15 C 5.596890 4.640728 3.340636 2.798148 5.119967 16 C 6.191327 5.439170 4.226595 3.916265 6.011340 17 C 6.954308 6.167654 5.112061 4.725012 6.596232 18 C 7.191236 6.223122 5.282872 4.688313 6.423266 19 C 6.697773 5.550487 4.615289 3.814469 5.609907 20 C 5.904298 4.729583 3.610256 2.748288 4.910559 21 H 5.828907 4.539482 3.497640 2.464997 4.572330 22 H 7.189071 5.962614 5.185302 4.299168 5.824881 23 H 7.982552 7.036944 6.210041 5.625542 7.155982 24 H 7.615755 6.963533 5.961633 5.688725 7.444449 25 H 6.318010 5.764789 4.545041 4.446804 6.486160 26 O 6.491485 5.750813 4.366863 4.054451 6.414008 27 H 7.175196 6.304121 4.915094 4.410022 6.852020 28 H 5.077969 4.086499 2.763500 2.216166 4.570314 11 12 13 14 15 11 H 0.000000 12 H 2.488283 0.000000 13 H 4.313166 2.498394 0.000000 14 O 6.070673 4.814993 2.420414 0.000000 15 C 6.605618 6.517555 4.879778 3.269997 0.000000 16 C 7.190479 6.800133 5.014135 3.327382 1.401937 17 C 7.866340 7.672532 6.114736 4.648320 2.421210 18 C 8.023082 8.250838 6.966389 5.644704 2.798178 19 C 7.515317 8.029823 6.878080 5.615319 2.424019 20 C 6.807731 7.203694 5.922424 4.580891 1.399010 21 H 6.685819 7.319060 6.204336 4.998998 2.158465 22 H 7.914334 8.709842 7.757926 6.611492 3.407715 23 H 8.745496 9.060726 7.891401 6.655173 3.885473 24 H 8.505312 8.122644 6.527703 5.108331 3.406072 25 H 7.346008 6.578616 4.545386 2.695275 2.151455 26 O 7.568010 6.955462 4.825228 2.603276 2.430058 27 H 8.236773 7.803705 5.740953 3.522048 2.478715 28 H 6.087546 6.087747 4.561977 3.192138 2.150802 16 17 18 19 20 16 C 0.000000 17 C 1.394193 0.000000 18 C 2.420452 1.397610 0.000000 19 C 2.796514 2.419202 1.396628 0.000000 20 C 2.421468 2.791009 2.418067 1.396585 0.000000 21 H 3.408720 3.880648 3.405680 2.158445 1.089725 22 H 3.883732 3.406022 2.158699 1.087241 2.155271 23 H 3.405600 2.158912 1.087356 2.155993 3.403227 24 H 2.152607 1.087473 2.157325 3.404523 3.878400 25 H 1.087997 2.165731 3.412631 3.884413 3.401521 26 O 2.999854 4.291957 4.975522 4.654508 3.492614 27 H 3.076682 4.180421 4.704459 4.335062 3.275607 28 H 3.415516 4.570635 4.812853 4.020318 2.627364 21 22 23 24 25 21 H 0.000000 22 H 2.482663 0.000000 23 H 4.303243 2.485995 0.000000 24 H 4.967974 4.304539 2.486493 0.000000 25 H 4.298766 4.971610 4.312890 2.495319 0.000000 26 O 3.735001 5.547783 6.028315 5.002315 2.864500 27 H 3.500721 5.157324 5.711713 4.925393 3.158580 28 H 2.380487 4.702863 5.881285 5.527981 3.745339 26 27 28 26 O 0.000000 27 H 0.974534 0.000000 28 H 2.082775 2.402916 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.644476 1.165384 -0.973697 2 6 0 0.565044 1.368945 -0.056486 3 6 0 1.638828 0.330447 -0.031850 4 6 0 2.770504 0.596233 0.754005 5 6 0 3.813459 -0.323158 0.816193 6 6 0 3.739605 -1.518267 0.094648 7 6 0 2.613725 -1.789394 -0.684823 8 6 0 1.567517 -0.869082 -0.755399 9 1 0 0.693614 -1.107502 -1.352738 10 1 0 2.550227 -2.720272 -1.243306 11 1 0 4.553846 -2.237393 0.144158 12 1 0 4.688456 -0.108370 1.425055 13 1 0 2.806039 1.530149 1.307861 14 8 0 0.624148 2.359987 0.668232 15 6 0 -1.581414 0.163526 -0.333733 16 6 0 -2.073518 0.432797 0.951084 17 6 0 -2.975647 -0.445608 1.549702 18 6 0 -3.410067 -1.583296 0.863948 19 6 0 -2.930146 -1.848752 -0.420489 20 6 0 -2.031371 -0.966798 -1.024484 21 1 0 -1.674311 -1.160862 -2.035596 22 1 0 -3.267693 -2.730994 -0.958825 23 1 0 -4.110262 -2.269629 1.334075 24 1 0 -3.355407 -0.234256 2.546552 25 1 0 -1.731821 1.325561 1.470654 26 8 0 -1.259982 2.438038 -1.126484 27 1 0 -2.137325 2.269985 -1.516027 28 1 0 -0.300953 0.781522 -1.947563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8570342 0.3699646 0.3088946 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.2254799339 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003944 -0.000166 0.002031 Ang= 0.51 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854657157 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10154540D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149372176 words. Actual scratch disk usage= 1133481744 words. GetIJB would need an additional 55132954 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056672736D+00 E2= -0.2893669246D+00 alpha-beta T2 = 0.5406667252D+00 E2= -0.1551753546D+01 beta-beta T2 = 0.1056672736D+00 E2= -0.2893669246D+00 ANorm= 0.1323631849D+01 E2 = -0.2130487395D+01 EUMP2 = -0.68898514455229D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.68D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.11D-05 Max=2.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.61D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=5.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.23D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=9.37D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=3.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.42D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=3.89D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.05D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.67D-09 Max=8.00D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.74D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.75D-10 Max=6.73D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.05D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.68D-11 Max=1.21D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.40D-11 Max=4.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000294105 0.000036723 -0.000136833 2 6 -0.000705373 0.000218400 -0.000425128 3 6 0.000254120 0.000050274 0.000186331 4 6 -0.000249487 0.000026465 -0.000172220 5 6 -0.000018648 0.000012573 0.000312761 6 6 0.000141796 -0.000024204 0.000142759 7 6 0.000213531 0.000077387 -0.000134544 8 6 0.000058541 0.000061613 -0.000296404 9 1 0.000062535 -0.000145042 0.000040125 10 1 0.000002186 -0.000023703 0.000031996 11 1 -0.000001501 0.000030215 0.000006074 12 1 0.000029753 -0.000006373 -0.000016144 13 1 0.000002529 -0.000004358 0.000044266 14 8 0.000024281 -0.000260633 0.000041461 15 6 -0.000746513 0.000374337 -0.000016783 16 6 0.000591431 -0.000136691 0.000601465 17 6 -0.001227950 -0.000046450 -0.000356695 18 6 0.001428348 0.000163761 0.000006151 19 6 -0.000427867 -0.000145732 -0.000137253 20 6 0.000250041 0.000167789 0.000158262 21 1 0.000146328 -0.000044756 0.000133603 22 1 -0.000036506 -0.000123680 -0.000320419 23 1 -0.000173201 -0.000033572 -0.000021609 24 1 0.000145369 -0.000015250 0.000280151 25 1 -0.000163033 -0.000146174 -0.000199614 26 8 -0.000126858 -0.000301189 -0.000418360 27 1 0.000086611 0.000244257 0.000531051 28 1 0.000145431 -0.000005989 0.000135553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428348 RMS 0.000307739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725584 RMS 0.000144723 Search for a local minimum. Step number 13 out of a maximum of 152 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 7 8 9 10 11 12 13 DE= -2.38D-05 DEPred=-1.70D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.4000D+00 3.1241D-01 Trust test= 1.40D+00 RLast= 1.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00440 0.00944 0.01326 0.01911 Eigenvalues --- 0.02066 0.02725 0.02774 0.02816 0.02825 Eigenvalues --- 0.02838 0.02843 0.02847 0.02852 0.02854 Eigenvalues --- 0.02857 0.02860 0.02865 0.02868 0.02901 Eigenvalues --- 0.03052 0.03487 0.04510 0.06477 0.07385 Eigenvalues --- 0.08262 0.14079 0.15961 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16019 Eigenvalues --- 0.16446 0.16532 0.18286 0.19759 0.21984 Eigenvalues --- 0.22010 0.22038 0.22172 0.23582 0.23700 Eigenvalues --- 0.24958 0.25731 0.27841 0.30087 0.31138 Eigenvalues --- 0.31727 0.32091 0.33169 0.33225 0.33241 Eigenvalues --- 0.33251 0.33257 0.33324 0.33343 0.33403 Eigenvalues --- 0.33506 0.34892 0.44060 0.47737 0.50394 Eigenvalues --- 0.50446 0.50603 0.51592 0.52093 0.54160 Eigenvalues --- 0.56097 0.56299 0.56595 0.56730 0.56881 Eigenvalues --- 0.57056 0.62231 0.98325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.61865602D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89714 -2.41523 -0.07611 0.50152 0.09268 Iteration 1 RMS(Cart)= 0.05441462 RMS(Int)= 0.00079136 Iteration 2 RMS(Cart)= 0.00142930 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 -0.00022 0.00055 -0.00003 0.00052 2.89474 R2 2.86038 -0.00015 -0.00075 -0.00034 -0.00109 2.85929 R3 2.68703 -0.00001 0.00036 -0.00010 0.00026 2.68729 R4 2.08194 0.00005 0.00057 -0.00013 0.00044 2.08238 R5 2.82329 0.00049 0.00013 -0.00009 0.00004 2.82333 R6 2.32281 0.00006 -0.00007 0.00008 0.00000 2.32281 R7 2.65162 0.00009 0.00023 -0.00012 0.00012 2.65173 R8 2.65066 0.00032 0.00031 0.00007 0.00038 2.65103 R9 2.62998 0.00027 0.00032 0.00004 0.00036 2.63034 R10 2.05296 0.00001 -0.00014 0.00028 0.00014 2.05310 R11 2.64181 0.00019 0.00024 0.00006 0.00031 2.64212 R12 2.05491 -0.00002 -0.00001 -0.00002 -0.00002 2.05489 R13 2.63797 0.00024 0.00022 0.00014 0.00037 2.63834 R14 2.05501 0.00001 0.00007 -0.00007 0.00000 2.05501 R15 2.63650 0.00023 0.00031 -0.00002 0.00029 2.63679 R16 2.05491 -0.00001 -0.00001 0.00000 -0.00001 2.05490 R17 2.05047 -0.00003 0.00007 0.00010 0.00018 2.05065 R18 2.64928 0.00024 0.00049 -0.00007 0.00041 2.64969 R19 2.64375 0.00034 0.00072 0.00018 0.00090 2.64465 R20 2.63464 0.00000 0.00021 -0.00003 0.00017 2.63481 R21 2.05602 0.00002 -0.00006 0.00006 0.00000 2.05602 R22 2.64110 0.00073 0.00039 0.00028 0.00067 2.64177 R23 2.05503 0.00000 0.00003 -0.00004 0.00000 2.05502 R24 2.63925 -0.00027 -0.00079 0.00020 -0.00058 2.63866 R25 2.05481 -0.00003 -0.00004 -0.00003 -0.00007 2.05473 R26 2.63916 0.00027 0.00047 -0.00004 0.00045 2.63961 R27 2.05459 0.00016 0.00024 0.00001 0.00025 2.05484 R28 2.05928 0.00000 0.00007 -0.00002 0.00005 2.05933 R29 1.84160 -0.00055 -0.00106 0.00013 -0.00093 1.84067 A1 1.90034 0.00016 0.00403 0.00056 0.00460 1.90494 A2 1.86214 -0.00013 0.00086 -0.00113 -0.00027 1.86187 A3 1.90651 -0.00010 -0.00515 0.00122 -0.00393 1.90258 A4 1.94969 -0.00006 -0.00081 -0.00070 -0.00152 1.94817 A5 1.91360 0.00002 0.00091 -0.00063 0.00028 1.91388 A6 1.93033 0.00010 0.00007 0.00073 0.00080 1.93113 A7 2.07726 -0.00019 -0.00163 0.00027 -0.00138 2.07588 A8 2.09235 0.00015 0.00080 0.00066 0.00144 2.09379 A9 2.11315 0.00004 0.00107 -0.00089 0.00017 2.11332 A10 2.04567 -0.00012 0.00078 -0.00052 0.00025 2.04592 A11 2.15243 0.00011 -0.00121 0.00013 -0.00109 2.15134 A12 2.08505 0.00001 0.00045 0.00040 0.00086 2.08591 A13 2.09936 0.00003 -0.00031 -0.00015 -0.00047 2.09889 A14 2.06547 0.00003 0.00019 0.00026 0.00045 2.06592 A15 2.11836 -0.00006 0.00012 -0.00011 0.00001 2.11837 A16 2.09681 -0.00002 -0.00001 -0.00011 -0.00012 2.09669 A17 2.09156 0.00004 0.00031 -0.00006 0.00025 2.09181 A18 2.09481 -0.00002 -0.00030 0.00017 -0.00013 2.09468 A19 2.09075 0.00002 0.00020 0.00015 0.00035 2.09110 A20 2.09701 -0.00001 -0.00020 -0.00008 -0.00027 2.09674 A21 2.09541 -0.00001 0.00000 -0.00007 -0.00008 2.09533 A22 2.10009 0.00000 -0.00004 0.00000 -0.00004 2.10005 A23 2.09455 -0.00003 -0.00018 0.00011 -0.00008 2.09448 A24 2.08853 0.00003 0.00023 -0.00011 0.00012 2.08865 A25 2.09427 -0.00003 -0.00029 -0.00030 -0.00059 2.09368 A26 2.10927 0.00006 -0.00088 -0.00011 -0.00100 2.10827 A27 2.07928 -0.00003 0.00107 0.00036 0.00142 2.08070 A28 2.06874 0.00025 0.00127 0.00045 0.00172 2.07046 A29 2.12363 -0.00010 -0.00071 -0.00075 -0.00145 2.12217 A30 2.08838 -0.00015 -0.00081 0.00028 -0.00053 2.08785 A31 2.09395 0.00010 0.00046 -0.00025 0.00022 2.09417 A32 2.07718 0.00013 0.00091 -0.00002 0.00092 2.07810 A33 2.11199 -0.00023 -0.00146 0.00029 -0.00114 2.11086 A34 2.09824 -0.00004 0.00011 0.00007 0.00019 2.09843 A35 2.09105 -0.00003 -0.00031 -0.00007 -0.00035 2.09070 A36 2.09374 0.00007 0.00010 0.00004 0.00018 2.09392 A37 2.09342 -0.00006 -0.00039 0.00013 -0.00025 2.09318 A38 2.09650 -0.00011 -0.00013 -0.00013 -0.00025 2.09625 A39 2.09316 0.00017 0.00054 0.00001 0.00056 2.09372 A40 2.09307 0.00009 0.00059 -0.00024 0.00036 2.09343 A41 2.09776 -0.00021 0.00061 -0.00003 0.00057 2.09833 A42 2.09220 0.00012 -0.00110 0.00026 -0.00086 2.09134 A43 2.09864 0.00005 0.00010 0.00003 0.00013 2.09878 A44 2.09050 0.00002 -0.00027 -0.00006 -0.00035 2.09016 A45 2.09403 -0.00007 0.00022 0.00002 0.00022 2.09425 A46 1.85283 -0.00014 0.00077 -0.00038 0.00039 1.85322 D1 1.35256 0.00006 0.01892 0.00660 0.02551 1.37807 D2 -1.75827 0.00009 0.01022 0.00538 0.01560 -1.74268 D3 -2.82385 0.00001 0.02066 0.00542 0.02609 -2.79776 D4 0.34851 0.00003 0.01197 0.00420 0.01617 0.36468 D5 -0.73674 0.00000 0.01844 0.00631 0.02476 -0.71198 D6 2.43561 0.00003 0.00975 0.00509 0.01485 2.45046 D7 0.99631 -0.00011 -0.01305 -0.00528 -0.01833 0.97797 D8 -2.22052 -0.00008 -0.01668 -0.00564 -0.02233 -2.24285 D9 -1.05577 -0.00002 -0.01616 -0.00383 -0.01999 -1.07576 D10 2.01058 0.00001 -0.01979 -0.00419 -0.02398 1.98660 D11 3.08120 -0.00012 -0.01634 -0.00384 -0.02017 3.06103 D12 -0.13563 -0.00009 -0.01997 -0.00420 -0.02417 -0.15979 D13 -2.90018 -0.00018 0.01950 0.00572 0.02522 -2.87497 D14 -0.82528 -0.00010 0.02447 0.00531 0.02978 -0.79549 D15 1.31138 -0.00005 0.02512 0.00453 0.02965 1.34103 D16 3.07001 -0.00015 -0.05277 -0.02091 -0.07367 2.99633 D17 -0.06270 -0.00015 -0.05513 -0.02193 -0.07705 -0.13975 D18 -0.10273 -0.00018 -0.04398 -0.01964 -0.06362 -0.16635 D19 3.04775 -0.00018 -0.04634 -0.02066 -0.06700 2.98075 D20 -3.13402 0.00002 0.00002 0.00014 0.00016 -3.13385 D21 0.00994 0.00001 -0.00020 -0.00001 -0.00021 0.00973 D22 -0.00095 0.00002 0.00228 0.00111 0.00339 0.00244 D23 -3.14018 0.00001 0.00206 0.00097 0.00303 -3.13716 D24 3.13805 -0.00002 0.00123 0.00063 0.00186 3.13991 D25 -0.03291 -0.00008 -0.00253 -0.00146 -0.00399 -0.03689 D26 0.00553 -0.00002 -0.00118 -0.00040 -0.00158 0.00394 D27 3.11776 -0.00008 -0.00494 -0.00250 -0.00743 3.11033 D28 0.00037 -0.00001 -0.00197 -0.00077 -0.00274 -0.00237 D29 3.13825 -0.00001 -0.00188 -0.00059 -0.00247 3.13578 D30 3.13953 0.00000 -0.00174 -0.00062 -0.00236 3.13717 D31 -0.00577 0.00001 -0.00165 -0.00044 -0.00209 -0.00786 D32 -0.00435 -0.00001 0.00055 -0.00030 0.00025 -0.00409 D33 -3.14016 0.00000 0.00080 -0.00016 0.00064 -3.13952 D34 3.14096 -0.00001 0.00046 -0.00047 -0.00002 3.14094 D35 0.00515 -0.00001 0.00071 -0.00034 0.00037 0.00552 D36 0.00896 0.00001 0.00055 0.00101 0.00156 0.01052 D37 -3.13590 0.00003 0.00275 0.00071 0.00347 -3.13243 D38 -3.13841 0.00001 0.00030 0.00088 0.00117 -3.13723 D39 -0.00008 0.00003 0.00250 0.00058 0.00308 0.00299 D40 -0.00957 0.00000 -0.00022 -0.00066 -0.00088 -0.01045 D41 -3.12231 0.00006 0.00350 0.00141 0.00491 -3.11739 D42 3.13528 -0.00002 -0.00242 -0.00036 -0.00278 3.13250 D43 0.02255 0.00004 0.00131 0.00170 0.00302 0.02556 D44 3.10172 -0.00007 -0.00532 -0.00094 -0.00626 3.09546 D45 -0.05212 0.00008 -0.00714 0.00105 -0.00610 -0.05822 D46 0.03381 -0.00010 -0.00176 -0.00054 -0.00230 0.03150 D47 -3.12004 0.00005 -0.00358 0.00145 -0.00214 -3.12218 D48 -3.10479 0.00011 0.00686 0.00045 0.00730 -3.09749 D49 0.04217 0.00003 0.00012 0.00229 0.00240 0.04457 D50 -0.03927 0.00016 0.00327 0.00010 0.00337 -0.03590 D51 3.10769 0.00008 -0.00348 0.00194 -0.00154 3.10616 D52 -0.01946 0.00011 0.00193 0.00073 0.00266 -0.01680 D53 3.14126 -0.00008 0.00263 -0.00158 0.00104 -3.14089 D54 3.13463 -0.00005 0.00380 -0.00130 0.00248 3.13711 D55 0.01216 -0.00024 0.00449 -0.00362 0.00086 0.01303 D56 0.01033 -0.00018 -0.00360 -0.00047 -0.00407 0.00626 D57 3.13682 0.00002 0.00127 -0.00016 0.00111 3.13793 D58 3.13277 0.00002 -0.00430 0.00185 -0.00246 3.13031 D59 -0.02392 0.00021 0.00057 0.00215 0.00272 -0.02120 D60 -0.01566 0.00023 0.00508 0.00002 0.00511 -0.01055 D61 -3.13833 0.00019 -0.00078 0.00100 0.00022 -3.13811 D62 3.14101 0.00003 0.00021 -0.00028 -0.00006 3.14095 D63 0.01834 0.00000 -0.00565 0.00070 -0.00495 0.01339 D64 0.03026 -0.00021 -0.00492 0.00015 -0.00477 0.02550 D65 -3.11671 -0.00014 0.00183 -0.00169 0.00015 -3.11657 D66 -3.13019 -0.00018 0.00094 -0.00082 0.00012 -3.13007 D67 0.00602 -0.00010 0.00770 -0.00266 0.00504 0.01106 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.266428 0.001800 NO RMS Displacement 0.054636 0.001200 NO Predicted change in Energy=-1.060816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145238 -0.062233 -0.002776 2 6 0 0.024787 -0.220163 1.516120 3 6 0 1.240206 -0.022361 2.362167 4 6 0 1.056963 0.002461 3.753166 5 6 0 2.144751 0.192137 4.600620 6 6 0 3.427754 0.356306 4.069795 7 6 0 3.615975 0.324592 2.686755 8 6 0 2.528435 0.142465 1.831756 9 1 0 2.698215 0.098008 0.760885 10 1 0 4.613665 0.443396 2.270873 11 1 0 4.277919 0.502565 4.731918 12 1 0 1.994426 0.215657 5.677323 13 1 0 0.052074 -0.131243 4.143934 14 8 0 -1.054637 -0.526805 2.017812 15 6 0 0.754707 -1.318553 -0.585521 16 6 0 0.131765 -2.548447 -0.329889 17 6 0 0.637294 -3.717061 -0.898050 18 6 0 1.752668 -3.665386 -1.739223 19 6 0 2.367896 -2.440637 -2.006042 20 6 0 1.860212 -1.267852 -1.442174 21 1 0 2.325523 -0.308787 -1.668533 22 1 0 3.233759 -2.394461 -2.662191 23 1 0 2.147276 -4.578397 -2.178487 24 1 0 0.151223 -4.669096 -0.698151 25 1 0 -0.738130 -2.574736 0.323049 26 8 0 -1.170142 0.159344 -0.495632 27 1 0 -1.127645 0.013639 -1.457776 28 1 0 0.793449 0.801099 -0.223603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531828 0.000000 3 C 2.606435 1.494043 0.000000 4 C 3.865558 2.473727 1.403237 0.000000 5 C 5.025337 3.765418 2.423816 1.391918 0.000000 6 C 5.247468 4.293455 2.800847 2.417872 1.398149 7 C 4.407860 3.816252 2.422811 2.790976 2.417628 8 C 3.014471 2.549388 1.402867 2.424180 2.795763 9 H 2.669560 2.796218 2.168959 3.414175 3.880560 10 H 5.039047 4.697635 3.406683 3.878369 3.403878 11 H 6.309943 5.380783 3.888312 3.403324 2.159632 12 H 5.979987 4.624394 3.408190 2.150969 1.087400 13 H 4.148331 2.629460 2.144344 1.086452 2.166202 14 O 2.395476 1.229178 2.374731 2.783960 4.174189 15 C 1.513071 2.481157 3.256484 4.545398 5.577675 16 C 2.507676 2.973230 3.854467 4.902496 5.989393 17 C 3.794917 4.293213 4.964204 5.970325 6.913004 18 C 4.310660 5.045036 5.509596 6.641043 7.431542 19 C 3.822314 4.777687 5.118690 6.391850 7.115425 20 C 2.542935 3.635649 4.050761 5.408370 6.223173 21 H 2.754846 3.929791 4.184076 5.576822 6.291731 22 H 4.695821 5.699417 5.902989 7.186131 7.786196 23 H 5.397927 6.095022 6.495982 7.573478 8.289409 24 H 4.659052 4.971115 5.669530 6.515983 7.462085 25 H 2.683127 2.747631 3.819219 4.650808 5.853563 26 O 1.422050 2.370449 3.742968 4.799677 6.079586 27 H 1.934686 3.197941 4.494439 5.650359 6.888004 28 H 1.101946 2.158808 2.750251 4.064721 5.046779 6 7 8 9 10 6 C 0.000000 7 C 1.396149 0.000000 8 C 2.421430 1.395327 0.000000 9 H 3.398210 2.145367 1.085157 0.000000 10 H 2.156407 1.087409 2.152108 2.463394 0.000000 11 H 1.087465 2.156973 3.406069 4.292812 2.484545 12 H 2.158322 3.403643 3.883157 4.967949 4.303043 13 H 3.411512 3.877183 3.399036 4.301121 4.964543 14 O 5.008227 4.794474 3.649786 4.006764 5.756299 15 C 5.623370 4.646996 3.335253 2.756207 5.114197 16 C 6.217584 5.430857 4.202111 3.844500 5.983520 17 C 7.004174 6.169142 5.091580 4.642651 6.569855 18 C 7.261171 6.243486 5.277635 4.616030 6.414692 19 C 6.772147 5.588070 4.628917 3.769577 5.626111 20 C 5.956247 4.760949 3.626863 2.724205 4.929158 21 H 5.880959 4.586390 3.535085 2.491276 4.617391 22 H 7.274887 6.012533 5.208553 4.268097 5.855996 23 H 8.064239 7.061654 6.205955 5.550875 7.148307 24 H 7.663134 6.956940 5.933185 5.598324 7.407163 25 H 6.323266 5.740335 4.508861 4.375355 6.445530 26 O 6.482481 5.749940 4.369953 4.067774 6.417684 27 H 7.170992 6.306803 4.919811 4.423436 6.859312 28 H 5.056745 4.082144 2.769201 2.256477 4.576507 11 12 13 14 15 11 H 0.000000 12 H 2.488061 0.000000 13 H 4.313375 2.498870 0.000000 14 O 6.071419 4.820793 2.429336 0.000000 15 C 6.633600 6.566119 4.926576 3.267711 0.000000 16 C 7.219498 6.869961 5.085698 3.317572 1.402156 17 C 7.921864 7.780976 6.214674 4.641402 2.421631 18 C 8.100887 8.374132 7.070624 5.643311 2.799031 19 C 7.596757 8.138148 6.965525 5.618530 2.424733 20 C 6.862878 7.273654 5.980455 4.584430 1.399487 21 H 6.740617 7.371992 6.243787 5.006211 2.158704 22 H 8.009736 8.825879 7.846567 6.616714 3.408201 23 H 8.837959 9.204350 8.008750 6.654065 3.886306 24 H 8.559284 8.240441 6.636846 5.097953 3.406320 25 H 7.353139 6.627323 4.603721 2.677017 2.152222 26 O 7.558204 6.937076 4.806644 2.607977 2.428437 27 H 8.232344 7.790878 5.726420 3.518114 2.465526 28 H 6.065298 6.050290 4.527061 3.194165 2.150677 16 17 18 19 20 16 C 0.000000 17 C 1.394283 0.000000 18 C 2.420971 1.397963 0.000000 19 C 2.796675 2.419067 1.396319 0.000000 20 C 2.421699 2.791097 2.418258 1.396823 0.000000 21 H 3.408902 3.880733 3.405864 2.158817 1.089752 22 H 3.884033 3.406332 2.158877 1.087374 2.155069 23 H 3.405922 2.159044 1.087318 2.156022 3.403568 24 H 2.152475 1.087472 2.157751 3.404445 3.878488 25 H 1.087996 2.165127 3.412705 3.884590 3.402254 26 O 3.009080 4.295960 4.971709 4.643162 3.480786 27 H 3.069613 4.164904 4.680880 4.306144 3.251115 28 H 3.415930 4.570890 4.813179 4.020551 2.627444 21 22 23 24 25 21 H 0.000000 22 H 2.482394 0.000000 23 H 4.303649 2.486764 0.000000 24 H 4.968049 4.305049 2.486735 0.000000 25 H 4.299638 4.971927 4.312529 2.494020 0.000000 26 O 3.716788 5.532652 6.023575 5.010074 2.886532 27 H 3.474585 5.125564 5.686065 4.913302 3.165872 28 H 2.380530 4.702492 5.881616 5.528172 3.747109 26 27 28 26 O 0.000000 27 H 0.974042 0.000000 28 H 2.083636 2.415342 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.628828 1.146993 -0.971840 2 6 0 0.574509 1.350312 -0.046022 3 6 0 1.651933 0.315521 -0.023007 4 6 0 2.817643 0.618472 0.697004 5 6 0 3.865255 -0.296317 0.752713 6 6 0 3.760304 -1.524600 0.093070 7 6 0 2.599261 -1.833535 -0.618106 8 6 0 1.548759 -0.917545 -0.684022 9 1 0 0.645597 -1.185271 -1.222713 10 1 0 2.510846 -2.791397 -1.125195 11 1 0 4.577965 -2.240126 0.138168 12 1 0 4.767777 -0.052505 1.308096 13 1 0 2.876011 1.576914 1.205296 14 8 0 0.631251 2.341776 0.678311 15 6 0 -1.586291 0.165041 -0.332762 16 6 0 -2.075062 0.442475 0.951830 17 6 0 -3.001161 -0.414443 1.545173 18 6 0 -3.460683 -1.540433 0.855761 19 6 0 -2.985559 -1.812882 -0.428659 20 6 0 -2.061651 -0.953118 -1.027252 21 1 0 -1.708049 -1.152230 -2.038627 22 1 0 -3.342150 -2.685580 -0.970530 23 1 0 -4.180329 -2.209188 1.321740 24 1 0 -3.378600 -0.195814 2.541333 25 1 0 -1.712784 1.324263 1.476177 26 8 0 -1.228470 2.424314 -1.148207 27 1 0 -2.112863 2.259763 -1.521743 28 1 0 -0.276249 0.746812 -1.936116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8702252 0.3655444 0.3056348 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.3704597545 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005067 -0.000428 0.003499 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854634091 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10472367D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149372176 words. Actual scratch disk usage= 1133481744 words. GetIJB would need an additional 55131310 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056789101D+00 E2= -0.2893736758D+00 alpha-beta T2 = 0.5407242443D+00 E2= -0.1551804920D+01 beta-beta T2 = 0.1056789101D+00 E2= -0.2893736758D+00 ANorm= 0.1323662368D+01 E2 = -0.2130552272D+01 EUMP2 = -0.68898518636291D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.67D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=6.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.55D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.52D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.00D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.26D-07 Max=9.07D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-07 Max=3.99D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.53D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.70D-08 Max=5.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.69D-09 Max=2.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.83D-09 Max=8.24D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.97D-10 Max=1.77D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.83D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.95D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.64D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.37D-11 Max=3.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000264213 0.000280256 0.000147408 2 6 -0.000430873 0.000239978 -0.000336367 3 6 0.000221735 -0.000004363 0.000212192 4 6 -0.000157361 0.000020805 -0.000244752 5 6 0.000047604 0.000036663 0.000162156 6 6 0.000027239 -0.000006596 0.000092571 7 6 0.000075920 -0.000032303 -0.000065417 8 6 -0.000007340 0.000071187 -0.000106541 9 1 0.000010478 -0.000094930 -0.000041962 10 1 -0.000001423 0.000009317 0.000018604 11 1 0.000002954 0.000031476 0.000001103 12 1 0.000017518 -0.000024171 -0.000010117 13 1 0.000020785 0.000004478 0.000041276 14 8 0.000053827 -0.000218616 0.000037124 15 6 -0.000458479 -0.000018781 -0.000022737 16 6 0.000614840 -0.000177878 0.000530192 17 6 -0.000963956 0.000040654 -0.000369813 18 6 0.000860368 0.000043409 -0.000022724 19 6 -0.000046837 0.000209192 0.000078331 20 6 -0.000085247 0.000072126 -0.000021824 21 1 0.000186888 -0.000046167 0.000217950 22 1 -0.000131242 -0.000184762 -0.000300770 23 1 -0.000115209 -0.000039035 -0.000006474 24 1 0.000212525 -0.000033824 0.000305661 25 1 -0.000212173 -0.000039319 -0.000287143 26 8 -0.000181341 -0.000315295 -0.000087164 27 1 0.000074068 0.000288540 0.000086883 28 1 0.000100520 -0.000112039 -0.000007645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963956 RMS 0.000228508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000449224 RMS 0.000098064 Search for a local minimum. Step number 14 out of a maximum of 152 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 7 8 9 10 11 12 13 14 DE= -4.18D-05 DEPred=-1.06D-05 R= 3.94D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0495D-01 Trust test= 3.94D+00 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00433 0.00969 0.01233 0.01916 Eigenvalues --- 0.02141 0.02726 0.02774 0.02817 0.02826 Eigenvalues --- 0.02835 0.02838 0.02845 0.02849 0.02854 Eigenvalues --- 0.02856 0.02857 0.02865 0.02868 0.02874 Eigenvalues --- 0.03027 0.03504 0.04072 0.06466 0.07401 Eigenvalues --- 0.08312 0.14361 0.15939 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16017 0.16028 Eigenvalues --- 0.16161 0.16489 0.18410 0.19683 0.21985 Eigenvalues --- 0.22007 0.22033 0.22174 0.23525 0.23674 Eigenvalues --- 0.24950 0.25430 0.27581 0.30482 0.31010 Eigenvalues --- 0.31770 0.32187 0.33167 0.33225 0.33240 Eigenvalues --- 0.33251 0.33255 0.33320 0.33343 0.33393 Eigenvalues --- 0.33501 0.35051 0.44189 0.47629 0.50132 Eigenvalues --- 0.50451 0.50475 0.51258 0.52118 0.54221 Eigenvalues --- 0.56090 0.56301 0.56596 0.56725 0.56886 Eigenvalues --- 0.57321 0.58180 0.98299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.22339023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82587 -1.49269 0.05298 0.44912 0.16472 Iteration 1 RMS(Cart)= 0.01745109 RMS(Int)= 0.00007376 Iteration 2 RMS(Cart)= 0.00014204 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89474 -0.00023 -0.00059 -0.00071 -0.00130 2.89344 R2 2.85929 0.00005 -0.00069 0.00059 -0.00010 2.85919 R3 2.68729 0.00010 0.00015 0.00018 0.00033 2.68761 R4 2.08238 -0.00003 0.00003 0.00000 0.00003 2.08240 R5 2.82333 0.00024 0.00115 -0.00052 0.00063 2.82396 R6 2.32281 0.00002 0.00002 -0.00011 -0.00009 2.32272 R7 2.65173 -0.00007 0.00004 -0.00032 -0.00028 2.65146 R8 2.65103 0.00009 0.00050 -0.00036 0.00014 2.65118 R9 2.63034 0.00016 0.00047 -0.00007 0.00040 2.63074 R10 2.05310 0.00000 0.00013 -0.00010 0.00003 2.05313 R11 2.64212 0.00005 0.00030 -0.00021 0.00009 2.64221 R12 2.05489 -0.00001 -0.00005 0.00001 -0.00004 2.05484 R13 2.63834 0.00012 0.00046 -0.00018 0.00029 2.63863 R14 2.05501 0.00001 -0.00002 0.00005 0.00003 2.05504 R15 2.63679 0.00009 0.00036 -0.00018 0.00018 2.63696 R16 2.05490 -0.00001 -0.00004 0.00003 -0.00001 2.05489 R17 2.05065 0.00005 0.00015 0.00021 0.00037 2.05102 R18 2.64969 0.00010 0.00040 -0.00025 0.00015 2.64984 R19 2.64465 0.00012 0.00056 -0.00019 0.00037 2.64502 R20 2.63481 -0.00007 -0.00009 -0.00011 -0.00020 2.63461 R21 2.05602 0.00000 0.00007 -0.00009 -0.00002 2.05600 R22 2.64177 0.00045 0.00145 -0.00042 0.00104 2.64280 R23 2.05502 -0.00001 -0.00006 0.00002 -0.00003 2.05499 R24 2.63866 -0.00007 -0.00047 -0.00001 -0.00048 2.63818 R25 2.05473 -0.00001 -0.00008 0.00005 -0.00003 2.05470 R26 2.63961 0.00010 0.00046 -0.00022 0.00025 2.63986 R27 2.05484 0.00007 0.00035 -0.00013 0.00021 2.05505 R28 2.05933 -0.00001 0.00001 -0.00003 -0.00002 2.05931 R29 1.84067 -0.00013 -0.00058 0.00023 -0.00035 1.84032 A1 1.90494 -0.00001 0.00117 -0.00005 0.00111 1.90605 A2 1.86187 0.00000 0.00008 -0.00035 -0.00028 1.86160 A3 1.90258 -0.00002 -0.00116 -0.00047 -0.00163 1.90096 A4 1.94817 0.00000 -0.00044 0.00025 -0.00019 1.94798 A5 1.91388 -0.00001 -0.00053 0.00014 -0.00039 1.91349 A6 1.93113 0.00004 0.00089 0.00045 0.00133 1.93246 A7 2.07588 -0.00026 -0.00144 -0.00094 -0.00235 2.07353 A8 2.09379 0.00019 0.00156 0.00006 0.00164 2.09543 A9 2.11332 0.00007 -0.00020 0.00088 0.00071 2.11403 A10 2.04592 0.00000 -0.00042 0.00066 0.00024 2.04617 A11 2.15134 -0.00005 0.00011 -0.00096 -0.00085 2.15050 A12 2.08591 0.00005 0.00030 0.00030 0.00061 2.08651 A13 2.09889 0.00001 0.00003 -0.00026 -0.00024 2.09865 A14 2.06592 0.00004 0.00032 0.00024 0.00056 2.06648 A15 2.11837 -0.00005 -0.00034 0.00002 -0.00032 2.11805 A16 2.09669 -0.00002 -0.00021 0.00008 -0.00014 2.09656 A17 2.09181 0.00002 0.00025 -0.00005 0.00020 2.09201 A18 2.09468 0.00000 -0.00003 -0.00003 -0.00006 2.09462 A19 2.09110 0.00000 0.00015 0.00002 0.00017 2.09126 A20 2.09674 0.00000 -0.00009 0.00002 -0.00006 2.09668 A21 2.09533 0.00000 -0.00006 -0.00004 -0.00010 2.09523 A22 2.10005 0.00000 0.00007 -0.00005 0.00001 2.10007 A23 2.09448 -0.00002 -0.00016 -0.00001 -0.00016 2.09432 A24 2.08865 0.00002 0.00009 0.00006 0.00015 2.08880 A25 2.09368 -0.00003 -0.00034 -0.00009 -0.00043 2.09326 A26 2.10827 0.00001 0.00022 -0.00068 -0.00046 2.10782 A27 2.08070 0.00003 0.00002 0.00077 0.00078 2.08149 A28 2.07046 0.00026 0.00173 0.00037 0.00212 2.07258 A29 2.12217 -0.00020 -0.00120 -0.00045 -0.00163 2.12054 A30 2.08785 -0.00006 -0.00042 0.00007 -0.00036 2.08750 A31 2.09417 0.00007 0.00042 -0.00006 0.00035 2.09452 A32 2.07810 0.00005 0.00102 -0.00032 0.00072 2.07882 A33 2.11086 -0.00012 -0.00140 0.00039 -0.00101 2.10985 A34 2.09843 -0.00004 -0.00006 0.00005 -0.00002 2.09841 A35 2.09070 0.00000 -0.00026 0.00019 -0.00007 2.09063 A36 2.09392 0.00004 0.00043 -0.00022 0.00021 2.09413 A37 2.09318 -0.00003 -0.00023 0.00001 -0.00024 2.09294 A38 2.09625 -0.00009 -0.00077 0.00004 -0.00074 2.09551 A39 2.09372 0.00012 0.00109 -0.00006 0.00101 2.09473 A40 2.09343 0.00001 0.00026 -0.00003 0.00022 2.09365 A41 2.09833 -0.00024 -0.00103 -0.00018 -0.00121 2.09712 A42 2.09134 0.00023 0.00081 0.00020 0.00101 2.09235 A43 2.09878 0.00005 0.00029 -0.00005 0.00023 2.09901 A44 2.09016 -0.00001 0.00004 -0.00016 -0.00011 2.09004 A45 2.09425 -0.00005 -0.00033 0.00021 -0.00012 2.09414 A46 1.85322 -0.00004 -0.00030 0.00019 -0.00010 1.85311 D1 1.37807 0.00001 0.00540 0.00832 0.01371 1.39178 D2 -1.74268 0.00007 0.00530 0.00822 0.01352 -1.72915 D3 -2.79776 0.00001 0.00557 0.00838 0.01395 -2.78381 D4 0.36468 0.00006 0.00547 0.00828 0.01376 0.37844 D5 -0.71198 0.00004 0.00604 0.00845 0.01450 -0.69748 D6 2.45046 0.00009 0.00595 0.00836 0.01431 2.46477 D7 0.97797 -0.00003 -0.01102 0.00332 -0.00770 0.97027 D8 -2.24285 0.00001 -0.00883 0.00312 -0.00571 -2.24856 D9 -1.07576 -0.00002 -0.01159 0.00364 -0.00795 -1.08371 D10 1.98660 0.00002 -0.00940 0.00344 -0.00596 1.98064 D11 3.06103 -0.00006 -0.01204 0.00280 -0.00924 3.05179 D12 -0.15979 -0.00003 -0.00985 0.00260 -0.00726 -0.16705 D13 -2.87497 -0.00017 -0.01142 -0.00053 -0.01195 -2.88692 D14 -0.79549 -0.00018 -0.01020 -0.00067 -0.01088 -0.80637 D15 1.34103 -0.00016 -0.01056 0.00000 -0.01056 1.33047 D16 2.99633 -0.00006 -0.01146 -0.01186 -0.02331 2.97302 D17 -0.13975 -0.00005 -0.01152 -0.01185 -0.02337 -0.16312 D18 -0.16635 -0.00012 -0.01134 -0.01177 -0.02311 -0.18946 D19 2.98075 -0.00010 -0.01140 -0.01176 -0.02316 2.95759 D20 -3.13385 0.00002 0.00105 0.00000 0.00105 -3.13280 D21 0.00973 0.00001 0.00042 0.00032 0.00075 0.01048 D22 0.00244 0.00001 0.00112 -0.00001 0.00110 0.00355 D23 -3.13716 0.00000 0.00049 0.00031 0.00080 -3.13636 D24 3.13991 -0.00002 -0.00068 0.00037 -0.00030 3.13961 D25 -0.03689 -0.00006 -0.00389 0.00043 -0.00346 -0.04035 D26 0.00394 0.00000 -0.00074 0.00038 -0.00036 0.00359 D27 3.11033 -0.00004 -0.00395 0.00044 -0.00352 3.10681 D28 -0.00237 0.00000 -0.00056 -0.00015 -0.00071 -0.00308 D29 3.13578 0.00000 -0.00029 -0.00004 -0.00032 3.13546 D30 3.13717 0.00001 0.00008 -0.00048 -0.00039 3.13677 D31 -0.00786 0.00001 0.00036 -0.00037 -0.00001 -0.00788 D32 -0.00409 -0.00001 -0.00037 -0.00006 -0.00044 -0.00453 D33 -3.13952 -0.00001 -0.00035 -0.00012 -0.00047 -3.13998 D34 3.14094 -0.00002 -0.00065 -0.00017 -0.00082 3.14012 D35 0.00552 -0.00002 -0.00062 -0.00022 -0.00085 0.00467 D36 0.01052 0.00002 0.00075 0.00043 0.00119 0.01171 D37 -3.13243 0.00001 0.00137 -0.00022 0.00115 -3.13128 D38 -3.13723 0.00002 0.00073 0.00049 0.00121 -3.13602 D39 0.00299 0.00001 0.00134 -0.00017 0.00118 0.00417 D40 -0.01045 -0.00001 -0.00019 -0.00059 -0.00078 -0.01123 D41 -3.11739 0.00003 0.00297 -0.00062 0.00235 -3.11504 D42 3.13250 0.00000 -0.00080 0.00006 -0.00075 3.13176 D43 0.02556 0.00004 0.00236 0.00003 0.00239 0.02795 D44 3.09546 -0.00004 -0.00325 0.00003 -0.00322 3.09224 D45 -0.05822 0.00013 0.00522 0.00078 0.00601 -0.05221 D46 0.03150 -0.00007 -0.00536 0.00026 -0.00510 0.02640 D47 -3.12218 0.00010 0.00312 0.00100 0.00412 -3.11806 D48 -3.09749 0.00004 0.00447 -0.00031 0.00417 -3.09332 D49 0.04457 0.00007 0.00211 0.00145 0.00357 0.04813 D50 -0.03590 0.00009 0.00678 -0.00050 0.00628 -0.02962 D51 3.10616 0.00012 0.00442 0.00126 0.00568 3.11184 D52 -0.01680 0.00007 0.00583 -0.00044 0.00539 -0.01142 D53 -3.14089 -0.00011 -0.00393 -0.00103 -0.00496 3.13734 D54 3.13711 -0.00010 -0.00283 -0.00119 -0.00401 3.13309 D55 0.01303 -0.00029 -0.01259 -0.00178 -0.01436 -0.00133 D56 0.00626 -0.00011 -0.00768 0.00086 -0.00682 -0.00056 D57 3.13793 0.00000 0.00068 0.00008 0.00075 3.13869 D58 3.13031 0.00008 0.00208 0.00146 0.00355 3.13386 D59 -0.02120 0.00019 0.01044 0.00067 0.01112 -0.01009 D60 -0.01055 0.00014 0.00906 -0.00110 0.00796 -0.00259 D61 -3.13811 0.00015 0.00622 -0.00045 0.00577 -3.13234 D62 3.14095 0.00002 0.00072 -0.00032 0.00040 3.14135 D63 0.01339 0.00004 -0.00212 0.00033 -0.00178 0.01160 D64 0.02550 -0.00013 -0.00863 0.00092 -0.00772 0.01778 D65 -3.11657 -0.00015 -0.00627 -0.00084 -0.00711 -3.12368 D66 -3.13007 -0.00015 -0.00583 0.00027 -0.00556 -3.13563 D67 0.01106 -0.00018 -0.00346 -0.00150 -0.00495 0.00610 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.082114 0.001800 NO RMS Displacement 0.017479 0.001200 NO Predicted change in Energy=-3.348559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150382 -0.069099 0.004641 2 6 0 0.027871 -0.234871 1.521844 3 6 0 1.241396 -0.028135 2.369063 4 6 0 1.054012 0.018229 3.758810 5 6 0 2.139998 0.218524 4.606479 6 6 0 3.424928 0.370994 4.076698 7 6 0 3.617203 0.316430 2.694775 8 6 0 2.531521 0.124473 1.839411 9 1 0 2.703818 0.059922 0.769769 10 1 0 4.616613 0.425051 2.280258 11 1 0 4.273551 0.525964 4.738844 12 1 0 1.986883 0.259109 5.682256 13 1 0 0.047811 -0.107047 4.149040 14 8 0 -1.048866 -0.554078 2.021349 15 6 0 0.755605 -1.323746 -0.585947 16 6 0 0.135405 -2.555573 -0.332524 17 6 0 0.636316 -3.720624 -0.911725 18 6 0 1.748900 -3.664526 -1.757210 19 6 0 2.360178 -2.437896 -2.023134 20 6 0 1.857777 -1.268680 -1.446936 21 1 0 2.324285 -0.308847 -1.667451 22 1 0 3.220252 -2.388614 -2.686814 23 1 0 2.138963 -4.575167 -2.205328 24 1 0 0.154905 -4.674524 -0.709551 25 1 0 -0.734261 -2.585825 0.320532 26 8 0 -1.163923 0.160449 -0.487933 27 1 0 -1.118813 0.030764 -1.452062 28 1 0 0.802919 0.792791 -0.209028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531142 0.000000 3 C 2.604319 1.494376 0.000000 4 C 3.862378 2.474074 1.403090 0.000000 5 C 5.021774 3.765849 2.423707 1.392130 0.000000 6 C 5.243852 4.293524 2.800560 2.418003 1.398199 7 C 4.405031 3.816150 2.422658 2.791244 2.417919 8 C 3.012254 2.549165 1.402942 2.424545 2.796212 9 H 2.668727 2.795212 2.168911 3.414377 3.881159 10 H 5.036848 4.697578 3.406663 3.878627 3.404054 11 H 6.306132 5.380870 3.888040 3.403483 2.159650 12 H 5.976267 4.625015 3.408153 2.151259 1.087377 13 H 4.145841 2.630379 2.144572 1.086467 2.166216 14 O 2.395936 1.229130 2.375462 2.787186 4.177160 15 C 1.513020 2.481538 3.262926 4.557068 5.590745 16 C 2.509275 2.972525 3.861312 4.920093 6.008973 17 C 3.795984 4.294524 4.976360 5.997282 6.944675 18 C 4.311204 5.047442 5.523317 6.668736 7.465090 19 C 3.821816 4.781197 5.133226 6.416347 7.145405 20 C 2.541903 3.637441 4.059646 5.422359 6.239812 21 H 2.753040 3.930725 4.188662 5.582552 6.298752 22 H 4.695549 5.704621 5.920272 7.213291 7.820245 23 H 5.398432 6.098089 6.512002 7.605745 8.329476 24 H 4.660476 4.970492 5.678667 6.541910 7.492843 25 H 2.686316 2.747905 3.826418 4.669130 5.873251 26 O 1.422223 2.369780 3.739458 4.793151 6.072257 27 H 1.934635 3.198369 4.491664 5.645752 6.881934 28 H 1.101959 2.157014 2.740937 4.050523 5.030573 6 7 8 9 10 6 C 0.000000 7 C 1.396302 0.000000 8 C 2.421653 1.395421 0.000000 9 H 3.398904 2.146093 1.085351 0.000000 10 H 2.156440 1.087402 2.152278 2.464484 0.000000 11 H 1.087481 2.157062 3.406256 4.293579 2.484456 12 H 2.158311 3.403862 3.883583 4.968521 4.303093 13 H 3.411550 3.877470 3.399530 4.301362 4.964818 14 O 5.009496 4.794110 3.648659 4.003259 5.755292 15 C 5.633622 4.652103 3.336702 2.747369 5.116719 16 C 6.231132 5.434690 4.200157 3.827873 5.982640 17 C 7.028660 6.179832 5.093654 4.625420 6.574050 18 C 7.288963 6.257694 5.282489 4.600978 6.422583 19 C 6.799376 5.605808 4.638356 3.762644 5.639782 20 C 5.971183 4.770945 3.632476 2.719328 4.936788 21 H 5.888026 4.592561 3.539603 2.494008 4.623610 22 H 7.307696 6.036251 5.222706 4.267317 5.876932 23 H 8.098275 7.079824 6.212940 5.536633 7.159707 24 H 7.684953 6.963230 5.930926 5.576767 7.406178 25 H 6.336435 5.744158 4.507554 4.361442 6.444978 26 O 6.475935 5.745705 4.367394 4.068333 6.414631 27 H 7.164393 6.301405 4.916047 4.421526 6.854253 28 H 5.041854 4.071754 2.762393 2.260211 4.569030 11 12 13 14 15 11 H 0.000000 12 H 2.487990 0.000000 13 H 4.313403 2.498964 0.000000 14 O 6.072841 4.824861 2.435079 0.000000 15 C 6.644605 6.581174 4.939780 3.262897 0.000000 16 C 7.234563 6.894054 5.107579 3.308957 1.402237 17 C 7.949334 7.819392 6.246248 4.633549 2.421855 18 C 8.132207 8.414108 7.101630 5.637366 2.799597 19 C 7.626914 8.172284 6.991110 5.614998 2.425179 20 C 6.878996 7.292201 5.995024 4.581292 1.399686 21 H 6.748123 7.379336 6.249369 5.004551 2.158803 22 H 8.046403 8.864139 7.873933 6.614959 3.409115 23 H 8.876909 9.252423 8.044563 6.648023 3.886877 24 H 8.584483 8.279619 6.669275 5.087727 3.406440 25 H 7.367692 6.651793 4.627467 2.668287 2.152730 26 O 7.551088 6.928820 4.800143 2.611567 2.428379 27 H 8.224970 7.784342 5.722966 3.522998 2.469473 28 H 6.049621 6.032728 4.513607 3.196521 2.150357 16 17 18 19 20 16 C 0.000000 17 C 1.394177 0.000000 18 C 2.421337 1.398511 0.000000 19 C 2.796717 2.419156 1.396065 0.000000 20 C 2.421689 2.791137 2.418306 1.396953 0.000000 21 H 3.408960 3.880797 3.405834 2.158854 1.089741 22 H 3.884178 3.406158 2.158006 1.087486 2.155895 23 H 3.405936 2.159074 1.087302 2.156399 3.403980 24 H 2.152321 1.087455 2.158357 3.404590 3.878568 25 H 1.087987 2.164418 3.412725 3.884611 3.402569 26 O 3.014826 4.299207 4.972527 4.639776 3.477466 27 H 3.084732 4.176764 4.687437 4.303927 3.247872 28 H 3.416485 4.570826 4.812423 4.019126 2.625795 21 22 23 24 25 21 H 0.000000 22 H 2.483402 0.000000 23 H 4.304084 2.486368 0.000000 24 H 4.968191 4.304800 2.486706 0.000000 25 H 4.300164 4.972041 4.311944 2.492860 0.000000 26 O 3.712021 5.527547 6.023666 5.016511 2.894866 27 H 3.466505 5.119129 5.691671 4.930864 3.183789 28 H 2.378057 4.701516 5.880918 5.528289 3.749454 26 27 28 26 O 0.000000 27 H 0.973857 0.000000 28 H 2.084733 2.412234 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.621622 1.137087 -0.972431 2 6 0 0.576275 1.343334 -0.041355 3 6 0 1.656403 0.310886 -0.018243 4 6 0 2.830640 0.625583 0.682324 5 6 0 3.881176 -0.286324 0.735469 6 6 0 3.769786 -1.523320 0.093291 7 6 0 2.599453 -1.844238 -0.597355 8 6 0 1.546285 -0.931042 -0.661465 9 1 0 0.634926 -1.207987 -1.181764 10 1 0 2.506035 -2.809285 -1.089698 11 1 0 4.589770 -2.236354 0.135994 12 1 0 4.790626 -0.033719 1.275358 13 1 0 2.893985 1.590482 1.177672 14 8 0 0.627589 2.332908 0.685880 15 6 0 -1.588091 0.164804 -0.332249 16 6 0 -2.078920 0.447699 0.950454 17 6 0 -3.015696 -0.399309 1.541011 18 6 0 -3.479482 -1.525064 0.852963 19 6 0 -3.003697 -1.801918 -0.429993 20 6 0 -2.067860 -0.952619 -1.025290 21 1 0 -1.708721 -1.159028 -2.033233 22 1 0 -3.368101 -2.671460 -0.971965 23 1 0 -4.208056 -2.185303 1.317174 24 1 0 -3.390939 -0.178624 2.537530 25 1 0 -1.716741 1.330657 1.472878 26 8 0 -1.214442 2.415664 -1.163540 27 1 0 -2.092693 2.252275 -1.551323 28 1 0 -0.263172 0.726420 -1.930126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8753048 0.3637483 0.3045990 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.0484896847 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002180 0.000329 0.000954 Ang= 0.28 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854652075 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10535624D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149108288 words. Actual scratch disk usage= 1133216320 words. GetIJB would need an additional 55130968 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056825151D+00 E2= -0.2893710375D+00 alpha-beta T2 = 0.5407473038D+00 E2= -0.1551819637D+01 beta-beta T2 = 0.1056825151D+00 E2= -0.2893710375D+00 ANorm= 0.1323673802D+01 E2 = -0.2130561712D+01 EUMP2 = -0.68898521378672D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=6.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.04D-05 Max=2.84D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.55D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.29D-07 Max=9.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.58D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.73D-08 Max=5.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.88D-09 Max=2.49D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.87D-09 Max=8.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.01D-10 Max=1.67D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.85D-10 Max=6.74D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.93D-11 Max=1.92D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.63D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.37D-11 Max=3.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000038385 0.000306014 0.000114677 2 6 0.000080460 -0.000038394 -0.000065414 3 6 -0.000045728 0.000014175 0.000115504 4 6 -0.000018424 0.000044913 -0.000091693 5 6 0.000033714 0.000002107 0.000029065 6 6 -0.000017931 0.000012229 0.000026216 7 6 0.000002674 -0.000047799 -0.000030081 8 6 0.000040238 0.000006774 -0.000015293 9 1 0.000022395 -0.000025594 0.000076789 10 1 -0.000000200 0.000009309 0.000003270 11 1 -0.000003273 0.000005445 -0.000005793 12 1 -0.000000278 -0.000004119 0.000000922 13 1 -0.000001958 -0.000008020 0.000010502 14 8 0.000000503 -0.000045088 0.000032311 15 6 -0.000058415 -0.000143778 -0.000031827 16 6 0.000126279 -0.000039118 0.000168092 17 6 -0.000176922 0.000036756 -0.000146553 18 6 0.000039419 -0.000089726 0.000030525 19 6 0.000161125 0.000210159 0.000065561 20 6 -0.000111053 -0.000027962 -0.000060490 21 1 0.000058707 -0.000007922 0.000046790 22 1 -0.000059611 -0.000062654 -0.000081131 23 1 -0.000016723 0.000000060 -0.000015244 24 1 0.000084847 -0.000011376 0.000105533 25 1 -0.000072688 0.000045163 -0.000101949 26 8 -0.000110144 -0.000233458 0.000093246 27 1 0.000051516 0.000199147 -0.000110465 28 1 -0.000046915 -0.000107242 -0.000163071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306014 RMS 0.000085838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000316675 RMS 0.000053341 Search for a local minimum. Step number 15 out of a maximum of 152 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 7 8 9 10 11 12 13 14 15 DE= -2.74D-05 DEPred=-3.35D-06 R= 8.19D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.4000D+00 2.1278D-01 Trust test= 8.19D+00 RLast= 7.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00468 0.00710 0.01050 0.01920 Eigenvalues --- 0.01928 0.02524 0.02737 0.02776 0.02817 Eigenvalues --- 0.02830 0.02839 0.02844 0.02848 0.02854 Eigenvalues --- 0.02855 0.02858 0.02863 0.02866 0.02868 Eigenvalues --- 0.02986 0.03125 0.03566 0.06536 0.07417 Eigenvalues --- 0.08478 0.13558 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16019 Eigenvalues --- 0.16152 0.16475 0.18552 0.19986 0.21988 Eigenvalues --- 0.22008 0.22023 0.22224 0.23615 0.23678 Eigenvalues --- 0.24907 0.25193 0.27233 0.30748 0.31745 Eigenvalues --- 0.31795 0.32141 0.33174 0.33225 0.33243 Eigenvalues --- 0.33250 0.33252 0.33322 0.33347 0.33410 Eigenvalues --- 0.33568 0.35232 0.44059 0.47414 0.50318 Eigenvalues --- 0.50452 0.50486 0.51816 0.52266 0.54367 Eigenvalues --- 0.56012 0.56305 0.56578 0.56705 0.56812 Eigenvalues --- 0.56893 0.60136 0.98287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.68977125D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97598 0.65633 -1.50640 0.75576 0.11832 Iteration 1 RMS(Cart)= 0.01091112 RMS(Int)= 0.00003411 Iteration 2 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 0.00009 -0.00050 0.00028 -0.00022 2.89322 R2 2.85919 0.00007 -0.00040 0.00057 0.00016 2.85936 R3 2.68761 0.00005 0.00002 0.00030 0.00032 2.68793 R4 2.08240 -0.00008 -0.00005 -0.00014 -0.00018 2.08222 R5 2.82396 0.00008 0.00068 -0.00029 0.00039 2.82435 R6 2.32272 0.00002 0.00004 -0.00004 -0.00001 2.32271 R7 2.65146 -0.00004 0.00001 -0.00015 -0.00014 2.65132 R8 2.65118 0.00004 0.00031 -0.00017 0.00014 2.65132 R9 2.63074 0.00003 0.00027 -0.00003 0.00024 2.63099 R10 2.05313 0.00001 0.00012 -0.00009 0.00003 2.05315 R11 2.64221 -0.00003 0.00018 -0.00016 0.00003 2.64224 R12 2.05484 0.00000 -0.00003 0.00002 -0.00001 2.05483 R13 2.63863 0.00001 0.00028 -0.00012 0.00016 2.63879 R14 2.05504 -0.00001 -0.00003 0.00003 0.00000 2.05504 R15 2.63696 -0.00001 0.00020 -0.00012 0.00008 2.63705 R16 2.05489 0.00000 -0.00002 0.00002 0.00000 2.05489 R17 2.05102 -0.00007 0.00008 -0.00008 0.00000 2.05102 R18 2.64984 -0.00004 0.00020 -0.00020 0.00000 2.64985 R19 2.64502 0.00001 0.00031 -0.00010 0.00021 2.64523 R20 2.63461 -0.00001 -0.00006 -0.00001 -0.00007 2.63454 R21 2.05600 0.00000 0.00005 -0.00007 -0.00002 2.05597 R22 2.64280 0.00005 0.00087 -0.00038 0.00050 2.64330 R23 2.05499 -0.00001 -0.00004 0.00001 -0.00003 2.05496 R24 2.63818 0.00010 -0.00020 0.00021 0.00001 2.63819 R25 2.05470 0.00000 -0.00005 0.00004 -0.00001 2.05469 R26 2.63986 -0.00003 0.00024 -0.00014 0.00009 2.63995 R27 2.05505 0.00000 0.00019 -0.00010 0.00009 2.05514 R28 2.05931 0.00001 0.00000 0.00002 0.00002 2.05933 R29 1.84032 0.00009 -0.00021 0.00013 -0.00008 1.84024 A1 1.90605 -0.00002 0.00029 0.00028 0.00058 1.90663 A2 1.86160 -0.00003 -0.00035 0.00008 -0.00027 1.86133 A3 1.90096 0.00011 -0.00002 0.00026 0.00025 1.90121 A4 1.94798 0.00001 -0.00021 -0.00010 -0.00030 1.94768 A5 1.91349 -0.00003 -0.00040 -0.00007 -0.00047 1.91302 A6 1.93246 -0.00002 0.00068 -0.00044 0.00025 1.93271 A7 2.07353 0.00032 -0.00063 0.00061 0.00000 2.07353 A8 2.09543 -0.00012 0.00082 -0.00055 0.00029 2.09572 A9 2.11403 -0.00019 -0.00023 -0.00004 -0.00026 2.11377 A10 2.04617 -0.00011 -0.00040 0.00024 -0.00015 2.04601 A11 2.15050 0.00015 0.00023 -0.00023 -0.00001 2.15049 A12 2.08651 -0.00004 0.00017 0.00000 0.00016 2.08667 A13 2.09865 0.00003 0.00003 -0.00004 -0.00001 2.09864 A14 2.06648 -0.00001 0.00019 0.00005 0.00024 2.06672 A15 2.11805 -0.00003 -0.00022 -0.00001 -0.00023 2.11783 A16 2.09656 -0.00001 -0.00013 0.00004 -0.00009 2.09646 A17 2.09201 0.00000 0.00011 -0.00002 0.00009 2.09210 A18 2.09462 0.00000 0.00002 -0.00002 0.00000 2.09462 A19 2.09126 -0.00001 0.00009 -0.00003 0.00006 2.09132 A20 2.09668 0.00001 -0.00004 0.00004 0.00000 2.09667 A21 2.09523 0.00000 -0.00005 -0.00001 -0.00006 2.09517 A22 2.10007 0.00001 0.00003 -0.00002 0.00002 2.10009 A23 2.09432 -0.00001 -0.00007 -0.00002 -0.00009 2.09423 A24 2.08880 0.00000 0.00003 0.00004 0.00007 2.08887 A25 2.09326 0.00001 -0.00019 0.00005 -0.00015 2.09311 A26 2.10782 0.00002 0.00021 -0.00035 -0.00015 2.10767 A27 2.08149 -0.00004 -0.00007 0.00030 0.00023 2.08171 A28 2.07258 -0.00001 0.00095 -0.00007 0.00089 2.07348 A29 2.12054 -0.00003 -0.00072 -0.00007 -0.00078 2.11976 A30 2.08750 0.00003 -0.00014 0.00012 -0.00003 2.08747 A31 2.09452 -0.00001 0.00017 -0.00012 0.00004 2.09456 A32 2.07882 -0.00002 0.00053 -0.00036 0.00015 2.07897 A33 2.10985 0.00003 -0.00066 0.00048 -0.00020 2.10965 A34 2.09841 0.00000 -0.00003 0.00007 0.00002 2.09843 A35 2.09063 0.00000 -0.00014 0.00012 -0.00004 2.09058 A36 2.09413 0.00000 0.00025 -0.00019 0.00004 2.09417 A37 2.09294 0.00000 -0.00010 0.00007 -0.00005 2.09289 A38 2.09551 -0.00001 -0.00045 0.00014 -0.00033 2.09518 A39 2.09473 0.00000 0.00060 -0.00021 0.00037 2.09511 A40 2.09365 -0.00004 0.00010 -0.00016 -0.00007 2.09358 A41 2.09712 -0.00005 -0.00062 -0.00012 -0.00074 2.09638 A42 2.09235 0.00010 0.00053 0.00028 0.00081 2.09316 A43 2.09901 0.00002 0.00015 0.00000 0.00014 2.09914 A44 2.09004 0.00001 0.00006 -0.00008 -0.00001 2.09003 A45 2.09414 -0.00002 -0.00022 0.00008 -0.00012 2.09401 A46 1.85311 0.00000 -0.00032 0.00024 -0.00008 1.85303 D1 1.39178 0.00003 0.00167 0.00445 0.00613 1.39791 D2 -1.72915 0.00000 0.00139 0.00308 0.00448 -1.72468 D3 -2.78381 0.00001 0.00139 0.00454 0.00593 -2.77788 D4 0.37844 -0.00002 0.00111 0.00317 0.00428 0.38272 D5 -0.69748 0.00002 0.00200 0.00420 0.00620 -0.69128 D6 2.46477 -0.00001 0.00172 0.00284 0.00455 2.46932 D7 0.97027 -0.00006 -0.00605 0.00136 -0.00469 0.96558 D8 -2.24856 -0.00005 -0.00451 0.00104 -0.00346 -2.25203 D9 -1.08371 -0.00001 -0.00568 0.00114 -0.00454 -1.08826 D10 1.98064 0.00000 -0.00414 0.00082 -0.00331 1.97732 D11 3.05179 0.00004 -0.00613 0.00181 -0.00432 3.04747 D12 -0.16705 0.00005 -0.00458 0.00149 -0.00309 -0.17014 D13 -2.88692 -0.00008 -0.00714 -0.00475 -0.01189 -2.89881 D14 -0.80637 -0.00012 -0.00711 -0.00441 -0.01152 -0.81789 D15 1.33047 -0.00018 -0.00729 -0.00487 -0.01216 1.31831 D16 2.97302 -0.00008 -0.00518 -0.00955 -0.01474 2.95829 D17 -0.16312 -0.00008 -0.00522 -0.00981 -0.01503 -0.17815 D18 -0.18946 -0.00005 -0.00488 -0.00818 -0.01306 -0.20252 D19 2.95759 -0.00005 -0.00492 -0.00844 -0.01336 2.94423 D20 -3.13280 0.00000 0.00057 -0.00014 0.00043 -3.13237 D21 0.01048 0.00000 0.00022 0.00014 0.00036 0.01084 D22 0.00355 0.00001 0.00061 0.00011 0.00071 0.00426 D23 -3.13636 0.00001 0.00026 0.00038 0.00064 -3.13572 D24 3.13961 0.00001 -0.00035 0.00046 0.00012 3.13973 D25 -0.04035 -0.00001 -0.00220 0.00038 -0.00182 -0.04217 D26 0.00359 0.00000 -0.00038 0.00020 -0.00018 0.00341 D27 3.10681 -0.00002 -0.00224 0.00012 -0.00212 3.10469 D28 -0.00308 0.00000 -0.00027 -0.00017 -0.00044 -0.00351 D29 3.13546 0.00000 -0.00009 -0.00015 -0.00024 3.13522 D30 3.13677 0.00000 0.00009 -0.00046 -0.00036 3.13641 D31 -0.00788 0.00000 0.00027 -0.00043 -0.00016 -0.00804 D32 -0.00453 -0.00001 -0.00030 -0.00007 -0.00037 -0.00490 D33 -3.13998 0.00000 -0.00027 0.00006 -0.00021 -3.14019 D34 3.14012 -0.00001 -0.00048 -0.00010 -0.00057 3.13955 D35 0.00467 0.00000 -0.00045 0.00004 -0.00041 0.00426 D36 0.01171 0.00001 0.00053 0.00038 0.00091 0.01262 D37 -3.13128 0.00000 0.00069 -0.00004 0.00064 -3.13064 D38 -3.13602 0.00001 0.00051 0.00024 0.00075 -3.13527 D39 0.00417 0.00000 0.00066 -0.00017 0.00049 0.00466 D40 -0.01123 -0.00001 -0.00019 -0.00044 -0.00063 -0.01186 D41 -3.11504 0.00001 0.00164 -0.00035 0.00129 -3.11375 D42 3.13176 0.00000 -0.00034 -0.00002 -0.00037 3.13139 D43 0.02795 0.00002 0.00148 0.00007 0.00155 0.02951 D44 3.09224 0.00001 -0.00157 0.00033 -0.00124 3.09100 D45 -0.05221 0.00005 0.00363 0.00033 0.00397 -0.04824 D46 0.02640 0.00000 -0.00306 0.00065 -0.00241 0.02399 D47 -3.11806 0.00005 0.00215 0.00065 0.00280 -3.11525 D48 -3.09332 -0.00001 0.00214 -0.00066 0.00148 -3.09184 D49 0.04813 0.00002 0.00148 0.00020 0.00168 0.04981 D50 -0.02962 0.00000 0.00375 -0.00099 0.00276 -0.02686 D51 3.11184 0.00002 0.00309 -0.00013 0.00296 3.11479 D52 -0.01142 0.00001 0.00330 -0.00063 0.00267 -0.00875 D53 3.13734 -0.00005 -0.00262 -0.00062 -0.00323 3.13411 D54 3.13309 -0.00004 -0.00202 -0.00063 -0.00264 3.13045 D55 -0.00133 -0.00009 -0.00794 -0.00062 -0.00854 -0.00988 D56 -0.00056 -0.00001 -0.00421 0.00094 -0.00326 -0.00382 D57 3.13869 0.00000 0.00028 0.00029 0.00056 3.13925 D58 3.13386 0.00004 0.00171 0.00093 0.00265 3.13651 D59 -0.01009 0.00006 0.00620 0.00028 0.00648 -0.00361 D60 -0.00259 0.00001 0.00488 -0.00128 0.00360 0.00101 D61 -3.13234 0.00004 0.00402 -0.00090 0.00312 -3.12922 D62 3.14135 0.00000 0.00041 -0.00062 -0.00022 3.14113 D63 0.01160 0.00003 -0.00046 -0.00025 -0.00070 0.01090 D64 0.01778 0.00000 -0.00466 0.00130 -0.00336 0.01441 D65 -3.12368 -0.00003 -0.00400 0.00044 -0.00356 -3.12724 D66 -3.13563 -0.00004 -0.00382 0.00093 -0.00290 -3.13853 D67 0.00610 -0.00006 -0.00316 0.00006 -0.00309 0.00301 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.051418 0.001800 NO RMS Displacement 0.010918 0.001200 NO Predicted change in Energy=-6.957428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151890 -0.072976 0.008075 2 6 0 0.030024 -0.242728 1.524773 3 6 0 1.242508 -0.031558 2.372752 4 6 0 1.052021 0.028917 3.761462 5 6 0 2.136684 0.234550 4.609755 6 6 0 3.423293 0.377780 4.081437 7 6 0 3.618724 0.308183 2.700545 8 6 0 2.534384 0.111456 1.844493 9 1 0 2.708939 0.033949 0.776078 10 1 0 4.619543 0.409007 2.287465 11 1 0 4.270831 0.537106 4.743937 12 1 0 1.981253 0.286319 5.684712 13 1 0 0.044640 -0.089687 4.150766 14 8 0 -1.045406 -0.566909 2.023877 15 6 0 0.755673 -1.326278 -0.587047 16 6 0 0.138772 -2.559658 -0.333117 17 6 0 0.638126 -3.722548 -0.917890 18 6 0 1.748018 -3.663227 -1.767120 19 6 0 2.355528 -2.434947 -2.034093 20 6 0 1.854801 -1.267934 -1.451885 21 1 0 2.320403 -0.307233 -1.670576 22 1 0 3.211516 -2.383524 -2.702953 23 1 0 2.136298 -4.572347 -2.219835 24 1 0 0.161091 -4.678022 -0.712870 25 1 0 -0.730139 -2.592288 0.320807 26 8 0 -1.162791 0.158808 -0.482929 27 1 0 -1.116058 0.042498 -1.448642 28 1 0 0.805060 0.788739 -0.203855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531026 0.000000 3 C 2.604393 1.494583 0.000000 4 C 3.861157 2.474074 1.403018 0.000000 5 C 5.020901 3.766022 2.423747 1.392258 0.000000 6 C 5.243810 4.293697 2.800533 2.418062 1.398212 7 C 4.406089 3.816374 2.422659 2.791326 2.418047 8 C 3.013756 2.549408 1.403016 2.424662 2.796426 9 H 2.672033 2.795296 2.168889 3.414370 3.881340 10 H 5.038636 4.697886 3.406719 3.878705 3.404123 11 H 6.306050 5.381041 3.888012 3.403565 2.159659 12 H 5.974938 4.625178 3.408206 2.151423 1.087369 13 H 4.144114 2.630489 2.144668 1.086481 2.166207 14 O 2.396027 1.229126 2.375472 2.788084 4.177895 15 C 1.513106 2.482022 3.267066 4.564417 5.599119 16 C 2.510014 2.971826 3.864098 4.929536 6.019239 17 C 3.796473 4.294827 4.981668 6.011750 6.961262 18 C 4.311478 5.048552 5.530199 6.684426 7.483867 19 C 3.821698 4.783234 5.141535 6.431035 7.163437 20 C 2.541518 3.638867 4.065880 5.431875 6.251432 21 H 2.752307 3.931952 4.193609 5.588276 6.306333 22 H 4.695701 5.707763 5.930558 7.229934 7.841254 23 H 5.398684 6.099515 6.519930 7.623858 8.351621 24 H 4.661147 4.969513 5.681563 6.555049 7.507774 25 H 2.687510 2.747330 3.828728 4.678132 5.882582 26 O 1.422391 2.369580 3.738532 4.789272 6.068584 27 H 1.934696 3.199384 4.491255 5.643220 6.879054 28 H 1.101862 2.157025 2.739188 4.045004 5.025056 6 7 8 9 10 6 C 0.000000 7 C 1.396388 0.000000 8 C 2.421778 1.395464 0.000000 9 H 3.399106 2.146273 1.085351 0.000000 10 H 2.156461 1.087400 2.152359 2.464826 0.000000 11 H 1.087480 2.157105 3.406348 4.293784 2.484404 12 H 2.158318 3.403975 3.883789 4.968693 4.303129 13 H 3.411544 3.877567 3.399733 4.301430 4.964910 14 O 5.009518 4.793514 3.647911 4.001643 5.754437 15 C 5.640457 4.655833 3.338154 2.742913 5.118938 16 C 6.237380 5.434858 4.197117 3.816133 5.979777 17 C 7.040107 6.182542 5.091771 4.611839 6.572346 18 C 7.303554 6.263519 5.283024 4.589154 6.424049 19 C 6.815516 5.615801 4.643230 3.757314 5.647097 20 C 5.982156 4.778937 3.637396 2.718137 4.943548 21 H 5.896716 4.601203 3.546377 2.500696 4.633047 22 H 7.327864 6.050528 5.230935 4.266194 5.889400 23 H 8.115796 7.087122 6.214116 5.524615 7.162133 24 H 7.693404 6.961959 5.925514 5.559781 7.399842 25 H 6.341502 5.743561 4.504327 4.351052 6.441631 26 O 6.474068 5.746278 4.369009 4.073203 6.416625 27 H 7.162394 6.301151 4.916830 4.424935 6.854921 28 H 5.038627 4.072245 2.764959 2.270403 4.571777 11 12 13 14 15 11 H 0.000000 12 H 2.487995 0.000000 13 H 4.313400 2.498968 0.000000 14 O 6.072887 4.826011 2.437129 0.000000 15 C 6.651911 6.590712 4.947889 3.261511 0.000000 16 C 7.241570 6.907141 5.120042 3.305866 1.402239 17 C 7.962253 7.840240 6.264278 4.631019 2.421856 18 C 8.148696 8.437009 7.119906 5.635784 2.799759 19 C 7.644814 8.193005 7.006635 5.614539 2.425412 20 C 6.890833 7.304979 6.004553 4.580782 1.399797 21 H 6.757444 7.386988 6.254154 5.004506 2.158904 22 H 8.068977 8.887887 7.890770 6.615466 3.409690 23 H 8.897014 9.279685 8.065596 6.646493 3.887041 24 H 8.594432 8.299803 6.687401 5.083962 3.406398 25 H 7.373391 6.664046 4.640246 2.664958 2.152817 26 O 7.549006 6.923950 4.794870 2.612379 2.428338 27 H 8.222606 7.780586 5.719971 3.526295 2.473716 28 H 6.046117 6.025867 4.506950 3.197624 2.150017 16 17 18 19 20 16 C 0.000000 17 C 1.394140 0.000000 18 C 2.421549 1.398774 0.000000 19 C 2.796941 2.419358 1.396072 0.000000 20 C 2.421766 2.791161 2.418307 1.397002 0.000000 21 H 3.409065 3.880846 3.405825 2.158830 1.089751 22 H 3.884443 3.406137 2.157603 1.087535 2.156475 23 H 3.405985 2.159106 1.087296 2.156627 3.404135 24 H 2.152249 1.087440 2.158608 3.404787 3.878595 25 H 1.087974 2.164257 3.412859 3.884797 3.402685 26 O 3.017709 4.300863 4.972917 4.638130 3.475677 27 H 3.096806 4.187414 4.694332 4.304927 3.247036 28 H 3.416491 4.570495 4.811753 4.018193 2.624774 21 22 23 24 25 21 H 0.000000 22 H 2.484123 0.000000 23 H 4.304274 2.486049 0.000000 24 H 4.968262 4.304677 2.486676 0.000000 25 H 4.300336 4.972257 4.311839 2.492602 0.000000 26 O 3.709493 5.525080 6.023675 5.020006 2.898571 27 H 3.461334 5.117301 5.698189 4.945279 3.197183 28 H 2.376697 4.701039 5.880273 5.528044 3.750127 26 27 28 26 O 0.000000 27 H 0.973813 0.000000 28 H 2.084978 2.407709 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.618820 1.133663 -0.971661 2 6 0 0.577347 1.339133 -0.038382 3 6 0 1.658752 0.307708 -0.015979 4 6 0 2.838575 0.629466 0.671732 5 6 0 3.890788 -0.280804 0.723086 6 6 0 3.775062 -1.523273 0.092311 7 6 0 2.598710 -1.851530 -0.584701 8 6 0 1.544082 -0.939866 -0.647537 9 1 0 0.627743 -1.222587 -1.155846 10 1 0 2.501912 -2.821042 -1.067521 11 1 0 4.596316 -2.234937 0.133403 12 1 0 4.804698 -0.022755 1.252756 13 1 0 2.905262 1.598400 1.158725 14 8 0 0.627592 2.327886 0.690036 15 6 0 -1.589889 0.165531 -0.331948 16 6 0 -2.079722 0.448773 0.951061 17 6 0 -3.021491 -0.394008 1.539633 18 6 0 -3.489032 -1.517855 0.850472 19 6 0 -3.014755 -1.794611 -0.433071 20 6 0 -2.073542 -0.949633 -1.026152 21 1 0 -1.713071 -1.157798 -2.033269 22 1 0 -3.384610 -2.661068 -0.976385 23 1 0 -4.221912 -2.174311 1.313250 24 1 0 -3.393646 -0.174682 2.537593 25 1 0 -1.716591 1.331350 1.473442 26 8 0 -1.207827 2.413556 -1.166956 27 1 0 -2.081101 2.252117 -1.566509 28 1 0 -0.259509 0.719608 -1.927461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8779367 0.3627960 0.3039540 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.8225481080 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000769 0.000013 0.000583 Ang= 0.11 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854656604 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10612234D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149087432 words. Actual scratch disk usage= 1133195464 words. GetIJB would need an additional 55130672 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056846964D+00 E2= -0.2893664239D+00 alpha-beta T2 = 0.5407721254D+00 E2= -0.1551831889D+01 beta-beta T2 = 0.1056846964D+00 E2= -0.2893664239D+00 ANorm= 0.1323684826D+01 E2 = -0.2130564737D+01 EUMP2 = -0.68898522134117D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=7.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.03D-05 Max=2.82D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.29D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-07 Max=8.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.10D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.60D-08 Max=1.42D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.74D-08 Max=6.14D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.97D-09 Max=2.51D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.89D-09 Max=7.91D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.03D-10 Max=1.60D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.85D-10 Max=6.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.92D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.62D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.38D-11 Max=3.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000041123 0.000162258 0.000049120 2 6 0.000202215 0.000008806 0.000054750 3 6 -0.000085639 -0.000007267 -0.000007195 4 6 0.000032032 0.000055757 0.000011979 5 6 0.000019923 -0.000018046 -0.000058755 6 6 -0.000037579 0.000013020 -0.000016741 7 6 -0.000046135 -0.000028915 0.000007701 8 6 0.000013436 -0.000034270 0.000056579 9 1 -0.000009600 0.000012025 0.000010011 10 1 -0.000001718 0.000004903 -0.000006660 11 1 -0.000001824 -0.000008773 -0.000003312 12 1 -0.000010285 0.000007421 0.000001465 13 1 -0.000005350 -0.000009119 -0.000003624 14 8 -0.000026516 -0.000020021 -0.000007647 15 6 0.000126023 -0.000146000 -0.000013930 16 6 -0.000093023 0.000035262 -0.000062692 17 6 0.000218629 0.000022916 0.000006269 18 6 -0.000301623 -0.000070061 0.000038423 19 6 0.000145132 0.000086400 0.000051720 20 6 -0.000078613 -0.000058129 -0.000047794 21 1 -0.000012687 0.000013483 -0.000022924 22 1 -0.000014991 0.000018326 0.000035922 23 1 0.000033677 0.000012617 -0.000004082 24 1 -0.000006475 -0.000000987 -0.000023096 25 1 0.000007763 0.000048250 0.000008940 26 8 -0.000073578 -0.000180240 0.000219414 27 1 0.000055538 0.000127924 -0.000167461 28 1 -0.000007608 -0.000047537 -0.000106381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301623 RMS 0.000076836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000153863 RMS 0.000039180 Search for a local minimum. Step number 16 out of a maximum of 152 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 8 9 10 11 12 13 14 15 16 DE= -7.55D-06 DEPred=-6.96D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 2.4000D+00 1.2639D-01 Trust test= 1.09D+00 RLast= 4.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00479 0.00494 0.01031 0.01792 Eigenvalues --- 0.01936 0.02738 0.02768 0.02800 0.02819 Eigenvalues --- 0.02830 0.02842 0.02847 0.02850 0.02855 Eigenvalues --- 0.02856 0.02859 0.02865 0.02867 0.02881 Eigenvalues --- 0.03039 0.03129 0.03629 0.06555 0.07390 Eigenvalues --- 0.08431 0.13554 0.15984 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16020 Eigenvalues --- 0.16244 0.16515 0.18523 0.19910 0.21991 Eigenvalues --- 0.22010 0.22029 0.22213 0.23610 0.23712 Eigenvalues --- 0.25153 0.25309 0.27360 0.30815 0.31658 Eigenvalues --- 0.31883 0.32210 0.33172 0.33225 0.33243 Eigenvalues --- 0.33251 0.33253 0.33323 0.33347 0.33411 Eigenvalues --- 0.33616 0.35245 0.44100 0.47563 0.50365 Eigenvalues --- 0.50452 0.50496 0.52006 0.52208 0.54307 Eigenvalues --- 0.56071 0.56312 0.56593 0.56754 0.56866 Eigenvalues --- 0.56895 0.60848 0.98289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.29010259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82216 -0.91623 -0.11099 0.44591 -0.24084 Iteration 1 RMS(Cart)= 0.00641838 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89322 0.00004 0.00007 -0.00024 -0.00017 2.89305 R2 2.85936 0.00005 0.00029 -0.00004 0.00025 2.85961 R3 2.68793 -0.00001 0.00022 -0.00011 0.00010 2.68803 R4 2.08222 -0.00002 -0.00016 0.00012 -0.00004 2.08218 R5 2.82435 -0.00011 0.00009 -0.00030 -0.00021 2.82414 R6 2.32271 0.00003 -0.00001 0.00005 0.00004 2.32275 R7 2.65132 -0.00003 -0.00009 -0.00003 -0.00012 2.65120 R8 2.65132 -0.00005 0.00001 -0.00010 -0.00009 2.65123 R9 2.63099 -0.00005 0.00008 -0.00007 0.00000 2.63099 R10 2.05315 0.00000 -0.00002 0.00004 0.00002 2.05317 R11 2.64224 -0.00004 -0.00005 -0.00002 -0.00007 2.64217 R12 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R13 2.63879 -0.00004 0.00002 -0.00002 0.00000 2.63880 R14 2.05504 0.00000 0.00000 -0.00001 -0.00001 2.05503 R15 2.63705 -0.00006 -0.00001 -0.00008 -0.00010 2.63695 R16 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 R17 2.05102 -0.00001 -0.00006 0.00012 0.00005 2.05107 R18 2.64985 -0.00008 -0.00008 -0.00008 -0.00016 2.64969 R19 2.64523 -0.00006 0.00002 -0.00006 -0.00004 2.64519 R20 2.63454 0.00000 -0.00003 0.00000 -0.00003 2.63451 R21 2.05597 0.00000 -0.00003 0.00002 -0.00001 2.05596 R22 2.64330 -0.00015 0.00006 -0.00017 -0.00010 2.64320 R23 2.05496 0.00000 -0.00001 0.00001 0.00000 2.05496 R24 2.63819 0.00009 0.00013 0.00003 0.00016 2.63835 R25 2.05469 0.00000 0.00001 -0.00001 0.00000 2.05469 R26 2.63995 -0.00008 -0.00003 -0.00008 -0.00010 2.63985 R27 2.05514 -0.00003 0.00000 -0.00004 -0.00005 2.05510 R28 2.05933 0.00001 0.00002 0.00004 0.00006 2.05939 R29 1.84024 0.00015 0.00004 0.00033 0.00038 1.84062 A1 1.90663 0.00000 0.00011 0.00020 0.00032 1.90695 A2 1.86133 -0.00005 -0.00006 -0.00078 -0.00084 1.86049 A3 1.90121 0.00006 0.00052 -0.00002 0.00049 1.90170 A4 1.94768 0.00002 -0.00012 -0.00009 -0.00022 1.94746 A5 1.91302 -0.00003 -0.00026 -0.00001 -0.00028 1.91274 A6 1.93271 0.00000 -0.00015 0.00069 0.00054 1.93325 A7 2.07353 0.00015 0.00044 -0.00021 0.00023 2.07375 A8 2.09572 -0.00010 -0.00017 -0.00003 -0.00021 2.09551 A9 2.11377 -0.00006 -0.00025 0.00025 0.00000 2.11378 A10 2.04601 -0.00001 -0.00006 0.00019 0.00013 2.04614 A11 2.15049 0.00001 0.00007 -0.00036 -0.00030 2.15019 A12 2.08667 0.00000 0.00000 0.00017 0.00017 2.08684 A13 2.09864 -0.00001 0.00003 -0.00015 -0.00012 2.09852 A14 2.06672 0.00000 0.00008 0.00007 0.00014 2.06686 A15 2.11783 0.00001 -0.00010 0.00008 -0.00002 2.11781 A16 2.09646 0.00000 -0.00003 0.00003 0.00001 2.09647 A17 2.09210 -0.00001 0.00002 -0.00008 -0.00006 2.09204 A18 2.09462 0.00001 0.00001 0.00004 0.00005 2.09467 A19 2.09132 0.00000 -0.00001 0.00004 0.00004 2.09136 A20 2.09667 0.00000 0.00002 -0.00003 0.00000 2.09667 A21 2.09517 0.00000 -0.00002 -0.00002 -0.00004 2.09514 A22 2.10009 0.00000 0.00001 -0.00004 -0.00003 2.10006 A23 2.09423 0.00001 -0.00004 0.00007 0.00003 2.09425 A24 2.08887 -0.00001 0.00003 -0.00003 0.00000 2.08887 A25 2.09311 0.00001 -0.00001 -0.00006 -0.00007 2.09304 A26 2.10767 -0.00001 -0.00008 -0.00016 -0.00024 2.10742 A27 2.08171 0.00000 0.00007 0.00022 0.00029 2.08200 A28 2.07348 -0.00008 0.00022 -0.00018 0.00003 2.07351 A29 2.11976 0.00003 -0.00024 0.00007 -0.00017 2.11959 A30 2.08747 0.00005 0.00006 0.00009 0.00015 2.08762 A31 2.09456 -0.00003 -0.00005 -0.00007 -0.00012 2.09444 A32 2.07897 -0.00004 -0.00011 -0.00006 -0.00017 2.07880 A33 2.10965 0.00006 0.00014 0.00014 0.00028 2.10993 A34 2.09843 0.00001 0.00002 0.00000 0.00003 2.09846 A35 2.09058 0.00001 0.00002 0.00001 0.00004 2.09062 A36 2.09417 -0.00001 -0.00005 -0.00001 -0.00006 2.09411 A37 2.09289 0.00002 0.00002 0.00006 0.00009 2.09298 A38 2.09518 0.00003 -0.00007 0.00011 0.00005 2.09523 A39 2.09511 -0.00004 0.00004 -0.00017 -0.00013 2.09497 A40 2.09358 -0.00003 -0.00012 -0.00005 -0.00016 2.09342 A41 2.09638 0.00004 -0.00037 0.00027 -0.00010 2.09629 A42 2.09316 -0.00001 0.00048 -0.00022 0.00026 2.09342 A43 2.09914 -0.00001 0.00005 -0.00004 0.00002 2.09916 A44 2.09003 0.00000 0.00000 -0.00001 -0.00001 2.09002 A45 2.09401 0.00001 -0.00005 0.00004 -0.00001 2.09401 A46 1.85303 -0.00003 0.00001 -0.00055 -0.00053 1.85250 D1 1.39791 0.00000 0.00226 0.00127 0.00352 1.40143 D2 -1.72468 -0.00001 0.00154 0.00085 0.00239 -1.72229 D3 -2.77788 -0.00001 0.00213 0.00081 0.00295 -2.77494 D4 0.38272 -0.00002 0.00142 0.00039 0.00181 0.38453 D5 -0.69128 0.00000 0.00220 0.00118 0.00338 -0.68790 D6 2.46932 -0.00001 0.00148 0.00076 0.00224 2.47156 D7 0.96558 -0.00003 -0.00084 0.00022 -0.00062 0.96496 D8 -2.25203 -0.00003 -0.00023 -0.00004 -0.00027 -2.25230 D9 -1.08826 0.00003 -0.00076 0.00111 0.00035 -1.08791 D10 1.97732 0.00003 -0.00015 0.00085 0.00069 1.97802 D11 3.04747 0.00003 -0.00030 0.00031 0.00001 3.04748 D12 -0.17014 0.00003 0.00031 0.00005 0.00036 -0.16979 D13 -2.89881 -0.00007 -0.00802 -0.00543 -0.01346 -2.91226 D14 -0.81789 -0.00009 -0.00799 -0.00572 -0.01372 -0.83161 D15 1.31831 -0.00011 -0.00852 -0.00532 -0.01384 1.30446 D16 2.95829 -0.00004 -0.00516 -0.00414 -0.00931 2.94898 D17 -0.17815 -0.00004 -0.00523 -0.00420 -0.00943 -0.18758 D18 -0.20252 -0.00003 -0.00444 -0.00372 -0.00816 -0.21068 D19 2.94423 -0.00003 -0.00451 -0.00378 -0.00829 2.93595 D20 -3.13237 -0.00001 0.00011 -0.00009 0.00003 -3.13235 D21 0.01084 0.00000 0.00018 0.00006 0.00024 0.01108 D22 0.00426 0.00000 0.00018 -0.00003 0.00014 0.00440 D23 -3.13572 0.00000 0.00024 0.00011 0.00036 -3.13536 D24 3.13973 0.00001 0.00011 0.00016 0.00028 3.14000 D25 -0.04217 0.00001 -0.00045 0.00000 -0.00045 -0.04262 D26 0.00341 0.00000 0.00005 0.00011 0.00015 0.00356 D27 3.10469 0.00001 -0.00051 -0.00006 -0.00057 3.10412 D28 -0.00351 0.00000 -0.00010 -0.00003 -0.00013 -0.00365 D29 3.13522 0.00000 -0.00003 -0.00016 -0.00019 3.13503 D30 3.13641 0.00000 -0.00017 -0.00019 -0.00036 3.13606 D31 -0.00804 -0.00001 -0.00010 -0.00032 -0.00042 -0.00845 D32 -0.00490 0.00000 -0.00020 0.00003 -0.00017 -0.00507 D33 -3.14019 0.00000 -0.00009 0.00013 0.00004 -3.14016 D34 3.13955 0.00000 -0.00027 0.00016 -0.00011 3.13944 D35 0.00426 0.00001 -0.00016 0.00026 0.00010 0.00436 D36 0.01262 0.00000 0.00042 0.00004 0.00046 0.01308 D37 -3.13064 0.00000 0.00009 0.00009 0.00018 -3.13046 D38 -3.13527 0.00000 0.00031 -0.00005 0.00026 -3.13501 D39 0.00466 -0.00001 -0.00001 -0.00001 -0.00002 0.00464 D40 -0.01186 -0.00001 -0.00035 -0.00011 -0.00046 -0.01232 D41 -3.11375 -0.00001 0.00021 0.00006 0.00027 -3.11348 D42 3.13139 0.00000 -0.00002 -0.00016 -0.00018 3.13121 D43 0.02951 0.00000 0.00054 0.00002 0.00055 0.03006 D44 3.09100 0.00002 -0.00005 0.00018 0.00013 3.09113 D45 -0.04824 0.00000 0.00205 -0.00039 0.00165 -0.04659 D46 0.02399 0.00002 -0.00063 0.00044 -0.00019 0.02379 D47 -3.11525 0.00001 0.00147 -0.00013 0.00133 -3.11392 D48 -3.09184 -0.00003 -0.00003 -0.00027 -0.00030 -3.09214 D49 0.04981 -0.00001 0.00054 -0.00034 0.00020 0.05001 D50 -0.02686 -0.00003 0.00059 -0.00055 0.00004 -0.02682 D51 3.11479 -0.00002 0.00116 -0.00062 0.00054 3.11533 D52 -0.00875 -0.00002 0.00075 -0.00038 0.00036 -0.00838 D53 3.13411 0.00000 -0.00157 0.00038 -0.00119 3.13292 D54 3.13045 0.00000 -0.00138 0.00020 -0.00119 3.12926 D55 -0.00988 0.00002 -0.00370 0.00096 -0.00274 -0.01262 D56 -0.00382 0.00003 -0.00081 0.00044 -0.00038 -0.00419 D57 3.13925 0.00000 0.00027 0.00003 0.00030 3.13955 D58 3.13651 0.00001 0.00151 -0.00033 0.00118 3.13769 D59 -0.00361 -0.00002 0.00259 -0.00074 0.00186 -0.00176 D60 0.00101 -0.00004 0.00077 -0.00054 0.00023 0.00123 D61 -3.12922 -0.00002 0.00096 -0.00058 0.00038 -3.12884 D62 3.14113 -0.00001 -0.00032 -0.00013 -0.00045 3.14068 D63 0.01090 0.00001 -0.00013 -0.00017 -0.00030 0.01060 D64 0.01441 0.00004 -0.00066 0.00060 -0.00006 0.01435 D65 -3.12724 0.00002 -0.00124 0.00067 -0.00056 -3.12780 D66 -3.13853 0.00002 -0.00086 0.00064 -0.00022 -3.13874 D67 0.00301 0.00000 -0.00143 0.00071 -0.00072 0.00229 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.031928 0.001800 NO RMS Displacement 0.006419 0.001200 NO Predicted change in Energy=-1.918456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152112 -0.075867 0.010431 2 6 0 0.031341 -0.248122 1.526842 3 6 0 1.243069 -0.033907 2.374942 4 6 0 1.051178 0.035423 3.762980 5 6 0 2.135375 0.244384 4.611058 6 6 0 3.422740 0.381948 4.083168 7 6 0 3.619500 0.303155 2.702957 8 6 0 2.535662 0.103413 1.847050 9 1 0 2.710890 0.018441 0.779285 10 1 0 4.620941 0.399393 2.290288 11 1 0 4.269905 0.543837 4.745515 12 1 0 1.978904 0.303215 5.685501 13 1 0 0.043238 -0.079227 4.152054 14 8 0 -1.043205 -0.575649 2.025717 15 6 0 0.755565 -1.328062 -0.587682 16 6 0 0.139488 -2.562026 -0.335061 17 6 0 0.638685 -3.723649 -0.922442 18 6 0 1.747742 -3.662423 -1.772534 19 6 0 2.354474 -2.433387 -2.038237 20 6 0 1.853751 -1.267681 -1.453540 21 1 0 2.318930 -0.306398 -1.670709 22 1 0 3.209587 -2.380621 -2.708069 23 1 0 2.135753 -4.570525 -2.227523 24 1 0 0.163063 -4.679875 -0.717646 25 1 0 -0.729462 -2.595697 0.318749 26 8 0 -1.163509 0.155812 -0.478258 27 1 0 -1.114975 0.053314 -1.445646 28 1 0 0.804886 0.786230 -0.201066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530934 0.000000 3 C 2.604392 1.494472 0.000000 4 C 3.860353 2.474021 1.402954 0.000000 5 C 5.020126 3.765888 2.423607 1.392259 0.000000 6 C 5.243452 4.293411 2.800346 2.418037 1.398177 7 C 4.406374 3.816024 2.422525 2.791345 2.418043 8 C 3.014403 2.549065 1.402969 2.424686 2.796398 9 H 2.673457 2.794616 2.168723 3.414289 3.881334 10 H 5.039251 4.697505 3.406601 3.878724 3.404121 11 H 6.305654 5.380751 3.887820 3.403537 2.159623 12 H 5.973884 4.625086 3.408065 2.151389 1.087370 13 H 4.143055 2.630666 2.144709 1.086492 2.166205 14 O 2.395818 1.229146 2.375393 2.788894 4.178494 15 C 1.513238 2.482334 3.269501 4.568888 5.603870 16 C 2.510082 2.971957 3.866962 4.936787 6.026906 17 C 3.796488 4.295014 4.985199 6.021125 6.971727 18 C 4.311426 5.048700 5.533749 6.693369 7.494241 19 C 3.821694 4.783525 5.144791 6.437991 7.171582 20 C 2.541497 3.639141 4.068464 5.436385 6.256596 21 H 2.752177 3.932021 4.195118 5.590082 6.308538 22 H 4.695773 5.708175 5.933907 7.236744 7.849471 23 H 5.398632 6.099752 6.523839 7.633950 8.363584 24 H 4.661235 4.969458 5.684675 6.564967 7.518871 25 H 2.687337 2.747621 3.831655 4.685745 5.890439 26 O 1.422445 2.368809 3.737428 4.786171 6.065610 27 H 1.934518 3.200092 4.490532 5.641128 6.876405 28 H 1.101842 2.157295 2.738694 4.042033 5.021985 6 7 8 9 10 6 C 0.000000 7 C 1.396390 0.000000 8 C 2.421717 1.395413 0.000000 9 H 3.399193 2.146428 1.085380 0.000000 10 H 2.156481 1.087401 2.152313 2.465066 0.000000 11 H 1.087475 2.157081 3.406269 4.293897 2.484397 12 H 2.158317 3.403987 3.883762 4.968688 4.303148 13 H 3.411518 3.877595 3.399790 4.301334 4.964938 14 O 5.009467 4.792887 3.647099 3.999970 5.753542 15 C 5.644005 4.657392 3.338531 2.739519 5.119369 16 C 6.242394 5.435927 4.196168 3.809552 5.978786 17 C 7.047199 6.184167 5.090679 4.603601 6.571109 18 C 7.311075 6.265725 5.282398 4.581288 6.423407 19 C 6.821944 5.618530 4.643667 3.751923 5.647800 20 C 5.986497 4.781408 3.638516 2.715567 4.944970 21 H 5.899095 4.603476 3.548175 2.502323 4.635395 22 H 7.334720 6.053915 5.231989 4.262139 5.891007 23 H 8.124541 7.089704 6.213516 5.516366 7.161485 24 H 7.700348 6.962620 5.923406 5.550351 7.397250 25 H 6.346496 5.744673 4.503547 4.345323 6.440834 26 O 6.472359 5.746218 4.369631 4.075690 6.417479 27 H 7.160073 6.299888 4.916454 4.425921 6.854029 28 H 5.036990 4.072931 2.767057 2.276717 4.573704 11 12 13 14 15 11 H 0.000000 12 H 2.488004 0.000000 13 H 4.313365 2.498905 0.000000 14 O 6.072865 4.826962 2.438873 0.000000 15 C 6.655643 6.596245 4.952988 3.260606 0.000000 16 C 7.246999 6.916663 5.129109 3.304199 1.402154 17 C 7.970127 7.853453 6.275896 4.629287 2.421685 18 C 8.157138 8.449971 7.130594 5.634206 2.799559 19 C 7.651930 8.202815 7.014527 5.613478 2.425358 20 C 6.895483 7.310902 6.009414 4.580009 1.399774 21 H 6.759965 7.389254 6.255793 5.004000 2.158902 22 H 8.076673 8.897729 7.898320 6.614597 3.409713 23 H 8.906996 9.294832 8.077709 6.644912 3.886845 24 H 8.602293 8.314370 6.700321 5.081908 3.406259 25 H 7.378795 6.673902 4.650152 2.663226 2.152631 26 O 7.547209 6.920146 4.790749 2.611398 2.428313 27 H 8.219978 7.777391 5.717803 3.528613 2.478553 28 H 6.044318 6.021901 4.503196 3.198236 2.149916 16 17 18 19 20 16 C 0.000000 17 C 1.394124 0.000000 18 C 2.421505 1.398719 0.000000 19 C 2.797055 2.419443 1.396156 0.000000 20 C 2.421780 2.791098 2.418219 1.396948 0.000000 21 H 3.409073 3.880816 3.405808 2.158801 1.089780 22 H 3.884531 3.406131 2.157599 1.087510 2.156564 23 H 3.405959 2.159085 1.087298 2.156624 3.404020 24 H 2.152257 1.087440 2.158519 3.404842 3.878535 25 H 1.087968 2.164406 3.412904 3.884892 3.402590 26 O 3.017441 4.300630 4.972872 4.638285 3.475826 27 H 3.105975 4.196965 4.701990 4.309515 3.249373 28 H 3.416362 4.570231 4.811342 4.017755 2.624379 21 22 23 24 25 21 H 0.000000 22 H 2.484308 0.000000 23 H 4.304228 2.485905 0.000000 24 H 4.968239 4.304610 2.486603 0.000000 25 H 4.300178 4.972323 4.311949 2.492892 0.000000 26 O 3.709846 5.525352 6.023564 5.020057 2.897313 27 H 3.460022 5.120507 5.706002 4.956455 3.206084 28 H 2.376135 4.700702 5.879844 5.527848 3.749915 26 27 28 26 O 0.000000 27 H 0.974012 0.000000 28 H 2.085387 2.402501 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.617152 1.131649 -0.971380 2 6 0 0.577845 1.336531 -0.036627 3 6 0 1.660010 0.306060 -0.014409 4 6 0 2.843233 0.632140 0.665248 5 6 0 3.896178 -0.277335 0.715710 6 6 0 3.777653 -1.523188 0.092253 7 6 0 2.597729 -1.855767 -0.576386 8 6 0 1.542465 -0.944877 -0.638638 9 1 0 0.623210 -1.230648 -1.139990 10 1 0 2.498740 -2.827966 -1.053324 11 1 0 4.599473 -2.234229 0.132689 12 1 0 4.812838 -0.015935 1.238949 13 1 0 2.911981 1.603574 1.146969 14 8 0 0.627020 2.324947 0.692355 15 6 0 -1.590980 0.165717 -0.332220 16 6 0 -2.082005 0.450750 0.949843 17 6 0 -3.026011 -0.390039 1.537641 18 6 0 -3.494168 -1.513752 0.848793 19 6 0 -3.018637 -1.792292 -0.433993 20 6 0 -2.075338 -0.949189 -1.026301 21 1 0 -1.713393 -1.158884 -2.032603 22 1 0 -3.389336 -2.658504 -0.977073 23 1 0 -4.229015 -2.168520 1.310847 24 1 0 -3.398390 -0.170075 2.535376 25 1 0 -1.719000 1.333904 1.471324 26 8 0 -1.203642 2.412577 -1.167860 27 1 0 -2.071552 2.252659 -1.579998 28 1 0 -0.257520 0.715992 -1.926340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8794783 0.3623655 0.3036011 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7477570335 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000578 0.000089 0.000289 Ang= 0.07 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854642840 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10684028D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149066576 words. Actual scratch disk usage= 1133174608 words. GetIJB would need an additional 55130544 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056848269D+00 E2= -0.2893688328D+00 alpha-beta T2 = 0.5407744783D+00 E2= -0.1551844570D+01 beta-beta T2 = 0.1056848269D+00 E2= -0.2893688328D+00 ANorm= 0.1323685813D+01 E2 = -0.2130582236D+01 EUMP2 = -0.68898522507539D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=7.05D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.02D-05 Max=2.80D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.29D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-07 Max=8.96D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.13D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.62D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-08 Max=6.27D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.03D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.90D-09 Max=7.82D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.05D-10 Max=1.56D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=6.98D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.92D-11 Max=1.92D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.62D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.38D-11 Max=3.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000061042 0.000035388 0.000021809 2 6 0.000176274 0.000029530 0.000099235 3 6 -0.000095569 -0.000010520 -0.000049680 4 6 0.000018002 0.000029235 0.000037153 5 6 -0.000000935 -0.000017296 -0.000031681 6 6 -0.000009814 0.000011761 -0.000016679 7 6 -0.000014839 -0.000005661 0.000013591 8 6 0.000007692 -0.000036581 0.000016863 9 1 -0.000011809 0.000020509 0.000006422 10 1 0.000000649 0.000000188 -0.000002472 11 1 -0.000000652 -0.000009956 0.000001091 12 1 -0.000003573 0.000010382 0.000001933 13 1 -0.000004459 -0.000006232 -0.000007453 14 8 -0.000013932 -0.000007187 0.000004929 15 6 0.000118525 -0.000053091 0.000004665 16 6 -0.000150271 0.000041401 -0.000118223 17 6 0.000235378 -0.000011471 0.000094501 18 6 -0.000233601 -0.000019414 -0.000030579 19 6 0.000073063 -0.000026108 0.000041440 20 6 -0.000021162 -0.000015365 -0.000019889 21 1 -0.000027179 0.000007498 -0.000030226 22 1 0.000003739 0.000033619 0.000034575 23 1 0.000041418 0.000004730 0.000016883 24 1 -0.000047353 0.000007324 -0.000068436 25 1 0.000044075 0.000018381 0.000047310 26 8 -0.000014146 -0.000107023 0.000001209 27 1 0.000003528 0.000090313 -0.000013686 28 1 -0.000012005 -0.000014355 -0.000054606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235378 RMS 0.000058950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113063 RMS 0.000024895 Search for a local minimum. Step number 17 out of a maximum of 152 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 8 9 10 11 12 13 14 15 16 17 DE= -3.73D-06 DEPred=-1.92D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 2.4000D+00 9.2288D-02 Trust test= 1.95D+00 RLast= 3.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00294 0.00494 0.00971 0.01736 Eigenvalues --- 0.01945 0.02713 0.02772 0.02793 0.02816 Eigenvalues --- 0.02835 0.02836 0.02847 0.02850 0.02855 Eigenvalues --- 0.02855 0.02858 0.02865 0.02867 0.02871 Eigenvalues --- 0.03007 0.03147 0.03557 0.06530 0.07463 Eigenvalues --- 0.08363 0.13782 0.15968 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16021 Eigenvalues --- 0.16081 0.16532 0.18491 0.19886 0.21991 Eigenvalues --- 0.22008 0.22022 0.22190 0.23540 0.23659 Eigenvalues --- 0.24939 0.25269 0.27300 0.30872 0.31495 Eigenvalues --- 0.31893 0.32238 0.33169 0.33225 0.33241 Eigenvalues --- 0.33251 0.33253 0.33323 0.33345 0.33399 Eigenvalues --- 0.33640 0.35251 0.44067 0.47766 0.50227 Eigenvalues --- 0.50451 0.50465 0.51411 0.52315 0.54500 Eigenvalues --- 0.56120 0.56347 0.56583 0.56720 0.56874 Eigenvalues --- 0.56940 0.58710 0.98285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.50603577D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02511 -1.19309 0.06546 0.02908 0.07344 Iteration 1 RMS(Cart)= 0.00323874 RMS(Int)= 0.00001797 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 0.00007 -0.00005 0.00017 0.00013 2.89317 R2 2.85961 0.00004 0.00032 0.00005 0.00037 2.85998 R3 2.68803 0.00001 0.00000 0.00008 0.00008 2.68812 R4 2.08218 -0.00001 -0.00004 -0.00001 -0.00005 2.08213 R5 2.82414 -0.00011 -0.00035 -0.00007 -0.00042 2.82373 R6 2.32275 0.00002 0.00005 0.00000 0.00005 2.32280 R7 2.65120 0.00001 -0.00008 0.00005 -0.00003 2.65117 R8 2.65123 -0.00002 -0.00016 0.00008 -0.00008 2.65115 R9 2.63099 -0.00003 -0.00011 0.00005 -0.00006 2.63093 R10 2.05317 0.00000 0.00000 0.00000 0.00000 2.05318 R11 2.64217 -0.00001 -0.00011 0.00005 -0.00006 2.64212 R12 2.05483 0.00000 0.00001 0.00000 0.00001 2.05484 R13 2.63880 -0.00002 -0.00008 0.00003 -0.00005 2.63875 R14 2.05503 0.00000 -0.00001 0.00001 0.00000 2.05503 R15 2.63695 -0.00002 -0.00015 0.00008 -0.00007 2.63688 R16 2.05489 0.00000 0.00000 0.00000 0.00001 2.05490 R17 2.05107 -0.00001 0.00001 -0.00006 -0.00005 2.05102 R18 2.64969 -0.00003 -0.00021 0.00007 -0.00014 2.64955 R19 2.64519 -0.00003 -0.00018 0.00005 -0.00013 2.64506 R20 2.63451 0.00002 -0.00001 0.00005 0.00004 2.63455 R21 2.05596 -0.00001 0.00000 -0.00004 -0.00004 2.05592 R22 2.64320 -0.00010 -0.00035 0.00005 -0.00029 2.64290 R23 2.05496 0.00000 0.00001 0.00000 0.00001 2.05498 R24 2.63835 0.00003 0.00025 -0.00010 0.00015 2.63851 R25 2.05469 0.00000 0.00001 0.00001 0.00002 2.05472 R26 2.63985 -0.00002 -0.00018 0.00009 -0.00008 2.63976 R27 2.05510 -0.00002 -0.00010 0.00003 -0.00007 2.05503 R28 2.05939 0.00000 0.00005 -0.00003 0.00003 2.05941 R29 1.84062 0.00000 0.00050 -0.00043 0.00008 1.84070 A1 1.90695 0.00000 -0.00022 0.00023 0.00001 1.90696 A2 1.86049 0.00000 -0.00077 0.00027 -0.00049 1.86000 A3 1.90170 0.00001 0.00092 -0.00038 0.00054 1.90224 A4 1.94746 0.00000 -0.00004 0.00005 0.00000 1.94746 A5 1.91274 -0.00001 -0.00019 0.00004 -0.00015 1.91259 A6 1.93325 -0.00001 0.00031 -0.00021 0.00010 1.93335 A7 2.07375 0.00008 0.00057 0.00006 0.00063 2.07438 A8 2.09551 -0.00004 -0.00054 0.00006 -0.00048 2.09504 A9 2.11378 -0.00004 -0.00004 -0.00012 -0.00016 2.11362 A10 2.04614 0.00000 0.00011 -0.00009 0.00002 2.04616 A11 2.15019 0.00000 -0.00014 0.00009 -0.00005 2.15015 A12 2.08684 0.00000 0.00002 0.00000 0.00002 2.08687 A13 2.09852 -0.00001 -0.00006 0.00000 -0.00006 2.09846 A14 2.06686 -0.00001 0.00001 -0.00003 -0.00002 2.06684 A15 2.11781 0.00001 0.00005 0.00003 0.00008 2.11788 A16 2.09647 0.00000 0.00005 0.00000 0.00004 2.09651 A17 2.09204 0.00000 -0.00011 0.00006 -0.00005 2.09199 A18 2.09467 0.00000 0.00007 -0.00005 0.00001 2.09468 A19 2.09136 0.00000 -0.00002 0.00002 0.00000 2.09136 A20 2.09667 0.00000 0.00003 -0.00003 -0.00001 2.09666 A21 2.09514 0.00000 -0.00001 0.00002 0.00001 2.09514 A22 2.10006 0.00000 -0.00003 0.00000 -0.00003 2.10003 A23 2.09425 0.00000 0.00007 -0.00004 0.00002 2.09427 A24 2.08887 0.00000 -0.00004 0.00005 0.00001 2.08888 A25 2.09304 0.00000 0.00004 -0.00001 0.00003 2.09307 A26 2.10742 -0.00001 -0.00011 -0.00002 -0.00012 2.10730 A27 2.08200 0.00001 0.00007 0.00003 0.00011 2.08211 A28 2.07351 -0.00006 -0.00046 0.00000 -0.00046 2.07306 A29 2.11959 0.00005 0.00024 0.00009 0.00033 2.11992 A30 2.08762 0.00002 0.00024 -0.00011 0.00013 2.08775 A31 2.09444 -0.00002 -0.00018 0.00006 -0.00011 2.09433 A32 2.07880 -0.00002 -0.00034 0.00005 -0.00028 2.07852 A33 2.10993 0.00004 0.00051 -0.00011 0.00040 2.11033 A34 2.09846 0.00001 0.00001 0.00002 0.00004 2.09849 A35 2.09062 0.00000 0.00008 -0.00003 0.00006 2.09068 A36 2.09411 -0.00001 -0.00011 0.00001 -0.00009 2.09401 A37 2.09298 0.00001 0.00014 -0.00009 0.00006 2.09304 A38 2.09523 0.00002 0.00020 0.00002 0.00022 2.09545 A39 2.09497 -0.00003 -0.00034 0.00006 -0.00028 2.09470 A40 2.09342 -0.00001 -0.00021 0.00011 -0.00010 2.09333 A41 2.09629 0.00004 0.00011 0.00007 0.00017 2.09646 A42 2.09342 -0.00004 0.00009 -0.00017 -0.00009 2.09333 A43 2.09916 -0.00001 -0.00004 0.00000 -0.00003 2.09913 A44 2.09002 0.00000 0.00003 0.00000 0.00002 2.09004 A45 2.09401 0.00001 0.00001 0.00000 0.00001 2.09402 A46 1.85250 0.00003 -0.00055 0.00048 -0.00008 1.85242 D1 1.40143 -0.00001 -0.00070 0.00109 0.00039 1.40182 D2 -1.72229 -0.00001 -0.00083 0.00127 0.00043 -1.72185 D3 -2.77494 0.00000 -0.00132 0.00143 0.00011 -2.77482 D4 0.38453 0.00000 -0.00146 0.00161 0.00015 0.38469 D5 -0.68790 0.00000 -0.00089 0.00113 0.00024 -0.68766 D6 2.47156 -0.00001 -0.00102 0.00131 0.00029 2.47185 D7 0.96496 0.00001 0.00229 0.00161 0.00391 0.96887 D8 -2.25230 0.00001 0.00253 0.00139 0.00392 -2.24838 D9 -1.08791 0.00001 0.00340 0.00110 0.00451 -1.08340 D10 1.97802 0.00000 0.00364 0.00088 0.00452 1.98254 D11 3.04748 0.00002 0.00317 0.00132 0.00448 3.05196 D12 -0.16979 0.00002 0.00340 0.00110 0.00450 -0.16529 D13 -2.91226 -0.00005 -0.01242 -0.00329 -0.01571 -2.92797 D14 -0.83161 -0.00005 -0.01320 -0.00281 -0.01600 -0.84761 D15 1.30446 -0.00006 -0.01324 -0.00288 -0.01613 1.28834 D16 2.94898 -0.00001 0.00073 -0.00119 -0.00046 2.94852 D17 -0.18758 -0.00002 0.00091 -0.00131 -0.00039 -0.18797 D18 -0.21068 -0.00001 0.00087 -0.00137 -0.00051 -0.21119 D19 2.93595 -0.00001 0.00105 -0.00149 -0.00044 2.93551 D20 -3.13235 0.00000 -0.00017 -0.00005 -0.00022 -3.13257 D21 0.01108 0.00000 0.00013 -0.00004 0.00009 0.01117 D22 0.00440 0.00000 -0.00034 0.00006 -0.00028 0.00412 D23 -3.13536 0.00000 -0.00004 0.00007 0.00003 -3.13533 D24 3.14000 0.00001 0.00016 0.00011 0.00027 3.14027 D25 -0.04262 0.00001 0.00049 0.00013 0.00062 -0.04200 D26 0.00356 0.00000 0.00034 -0.00001 0.00033 0.00389 D27 3.10412 0.00001 0.00067 0.00002 0.00069 3.10481 D28 -0.00365 0.00000 0.00021 -0.00007 0.00013 -0.00351 D29 3.13503 0.00000 0.00006 -0.00015 -0.00009 3.13494 D30 3.13606 0.00000 -0.00009 -0.00009 -0.00018 3.13587 D31 -0.00845 -0.00001 -0.00025 -0.00016 -0.00041 -0.00886 D32 -0.00507 0.00000 -0.00008 0.00005 -0.00004 -0.00511 D33 -3.14016 0.00000 0.00007 0.00011 0.00018 -3.13998 D34 3.13944 0.00000 0.00007 0.00012 0.00019 3.13963 D35 0.00436 0.00001 0.00023 0.00018 0.00041 0.00476 D36 0.01308 0.00000 0.00009 0.00000 0.00009 0.01317 D37 -3.13046 0.00000 -0.00029 0.00010 -0.00020 -3.13065 D38 -3.13501 0.00000 -0.00007 -0.00006 -0.00013 -3.13514 D39 0.00464 0.00000 -0.00045 0.00003 -0.00042 0.00422 D40 -0.01232 0.00000 -0.00022 -0.00002 -0.00024 -0.01256 D41 -3.11348 -0.00001 -0.00054 -0.00004 -0.00058 -3.11406 D42 3.13121 0.00000 0.00016 -0.00011 0.00005 3.13126 D43 0.03006 -0.00001 -0.00016 -0.00014 -0.00030 0.02976 D44 3.09113 0.00002 0.00113 0.00003 0.00116 3.09230 D45 -0.04659 -0.00002 0.00086 -0.00082 0.00004 -0.04655 D46 0.02379 0.00002 0.00090 0.00024 0.00114 0.02493 D47 -3.11392 -0.00002 0.00063 -0.00061 0.00001 -3.11391 D48 -3.09214 -0.00002 -0.00152 0.00015 -0.00137 -3.09351 D49 0.05001 -0.00001 -0.00062 -0.00009 -0.00071 0.04930 D50 -0.02682 -0.00003 -0.00132 -0.00007 -0.00138 -0.02820 D51 3.11533 -0.00002 -0.00041 -0.00031 -0.00072 3.11461 D52 -0.00838 -0.00002 -0.00082 -0.00035 -0.00118 -0.00956 D53 3.13292 0.00002 -0.00024 0.00079 0.00055 3.13347 D54 3.12926 0.00001 -0.00055 0.00051 -0.00003 3.12923 D55 -0.01262 0.00006 0.00003 0.00166 0.00169 -0.01092 D56 -0.00419 0.00003 0.00116 0.00030 0.00145 -0.00274 D57 3.13955 0.00000 0.00005 -0.00019 -0.00013 3.13942 D58 3.13769 -0.00001 0.00058 -0.00085 -0.00027 3.13741 D59 -0.00176 -0.00005 -0.00053 -0.00133 -0.00186 -0.00362 D60 0.00123 -0.00004 -0.00156 -0.00012 -0.00169 -0.00046 D61 -3.12884 -0.00002 -0.00074 0.00002 -0.00072 -3.12957 D62 3.14068 0.00000 -0.00046 0.00036 -0.00010 3.14057 D63 0.01060 0.00001 0.00036 0.00050 0.00086 0.01146 D64 0.01435 0.00004 0.00165 0.00001 0.00166 0.01601 D65 -3.12780 0.00003 0.00074 0.00025 0.00100 -3.12680 D66 -3.13874 0.00002 0.00083 -0.00013 0.00070 -3.13804 D67 0.00229 0.00001 -0.00008 0.00012 0.00004 0.00233 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.021295 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-1.267631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150915 -0.077486 0.010929 2 6 0 0.031866 -0.249801 1.527537 3 6 0 1.243502 -0.034307 2.375057 4 6 0 1.052036 0.035254 3.763126 5 6 0 2.136408 0.245150 4.610698 6 6 0 3.423444 0.383587 4.082314 7 6 0 3.619746 0.304681 2.702070 8 6 0 2.535726 0.104066 1.846655 9 1 0 2.710406 0.019553 0.778791 10 1 0 4.620931 0.401781 2.288972 11 1 0 4.270756 0.546040 4.744333 12 1 0 1.980256 0.304239 5.685179 13 1 0 0.044336 -0.080257 4.152573 14 8 0 -1.042042 -0.578652 2.026985 15 6 0 0.754837 -1.329367 -0.587868 16 6 0 0.136895 -2.562906 -0.338150 17 6 0 0.637025 -3.724459 -0.924926 18 6 0 1.747829 -3.663284 -1.772481 19 6 0 2.356705 -2.434543 -2.035062 20 6 0 1.854902 -1.268927 -1.451220 21 1 0 2.321115 -0.307733 -1.666636 22 1 0 3.213694 -2.381759 -2.702431 23 1 0 2.136776 -4.571236 -2.226996 24 1 0 0.159715 -4.680436 -0.722877 25 1 0 -0.733466 -2.596143 0.313766 26 8 0 -1.165744 0.152693 -0.475798 27 1 0 -1.115496 0.064583 -1.444556 28 1 0 0.802556 0.785118 -0.201858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531001 0.000000 3 C 2.604747 1.494251 0.000000 4 C 3.860532 2.473835 1.402938 0.000000 5 C 5.020373 3.765627 2.423524 1.392227 0.000000 6 C 5.243873 4.293117 2.800269 2.418014 1.398147 7 C 4.406935 3.815738 2.422475 2.791338 2.417994 8 C 3.014992 2.548798 1.402926 2.424651 2.796299 9 H 2.673952 2.794234 2.168588 3.414190 3.881221 10 H 5.039863 4.697217 3.406554 3.878721 3.404085 11 H 6.306107 5.380457 3.887742 3.403502 2.159591 12 H 5.974054 4.624843 3.407981 2.151333 1.087376 13 H 4.143016 2.630535 2.144685 1.086494 2.166225 14 O 2.395578 1.229175 2.375116 2.788589 4.178129 15 C 1.513436 2.482557 3.270306 4.569646 5.604724 16 C 2.509854 2.973597 3.870385 4.940484 6.031113 17 C 3.796386 4.295817 4.987477 6.023745 6.974889 18 C 4.311454 5.048417 5.534066 6.693747 7.494786 19 C 3.821951 4.782268 5.142908 6.435918 7.169059 20 C 2.541847 3.638004 4.066754 5.434600 6.254480 21 H 2.752637 3.930236 4.191812 5.586637 6.304341 22 H 4.696021 5.706303 5.930688 7.233128 7.844937 23 H 5.398681 6.099342 6.523845 7.634001 8.363710 24 H 4.661083 4.971040 5.688435 6.569489 7.524342 25 H 2.686536 2.750326 3.836707 4.691519 5.896842 26 O 1.422489 2.368464 3.737219 4.785480 6.065080 27 H 1.934533 3.201347 4.490445 5.640834 6.875579 28 H 1.101816 2.157736 2.739777 4.042973 5.023088 6 7 8 9 10 6 C 0.000000 7 C 1.396365 0.000000 8 C 2.421640 1.395377 0.000000 9 H 3.399148 2.146439 1.085352 0.000000 10 H 2.156474 1.087405 2.152291 2.465127 0.000000 11 H 1.087473 2.157060 3.406201 4.293880 2.484397 12 H 2.158302 3.403949 3.883669 4.968583 4.303127 13 H 3.411518 3.877588 3.399744 4.301197 4.964935 14 O 5.009076 4.792524 3.646786 3.999587 5.753185 15 C 5.645022 4.658488 3.339641 2.740728 5.120524 16 C 6.246897 5.440243 4.200060 3.813083 5.983119 17 C 7.050718 6.187544 5.093558 4.606429 6.574687 18 C 7.311871 6.266611 5.283167 4.582447 6.424551 19 C 6.819243 5.615963 4.641586 3.750395 5.645239 20 C 5.984239 4.779197 3.636566 2.713856 4.942794 21 H 5.894359 4.598596 3.543847 2.497754 4.630270 22 H 7.329658 6.049005 5.228111 4.258932 5.885789 23 H 8.124849 7.090096 6.213876 5.517169 7.162116 24 H 7.706238 6.968031 5.927848 5.554360 7.402878 25 H 6.353002 5.750585 4.508713 4.349524 6.446592 26 O 6.472274 5.746552 4.370016 4.076304 6.418068 27 H 7.158913 6.298783 4.915797 4.425249 6.852702 28 H 5.038294 4.074331 2.768414 2.277642 4.575059 11 12 13 14 15 11 H 0.000000 12 H 2.487981 0.000000 13 H 4.313357 2.498900 0.000000 14 O 6.072457 4.826610 2.438594 0.000000 15 C 6.656667 6.597079 4.953471 3.260338 0.000000 16 C 7.251619 6.920910 5.132125 3.304696 1.402080 17 C 7.973811 7.856728 6.277937 4.629162 2.421560 18 C 8.157967 8.450559 7.130655 5.633318 2.799376 19 C 7.649030 8.200291 7.012599 5.612133 2.425235 20 C 6.893136 7.308814 6.007793 4.578938 1.399705 21 H 6.755039 7.385112 6.252892 5.002705 2.158866 22 H 8.071163 8.893141 7.895113 6.612855 3.409528 23 H 8.907290 9.295014 8.077506 6.643942 3.886671 24 H 8.608547 8.320128 6.704101 5.082380 3.406179 25 H 7.385490 6.680463 4.655223 2.664696 2.152373 26 O 7.547186 6.919387 4.789611 2.610381 2.428517 27 H 8.218629 7.776519 5.717871 3.531394 2.484986 28 H 6.045690 6.022909 4.503869 3.198460 2.149960 16 17 18 19 20 16 C 0.000000 17 C 1.394145 0.000000 18 C 2.421414 1.398563 0.000000 19 C 2.797059 2.419418 1.396238 0.000000 20 C 2.421746 2.791030 2.418185 1.396903 0.000000 21 H 3.409031 3.880761 3.405815 2.158779 1.089794 22 H 3.884498 3.406111 2.157747 1.087473 2.156441 23 H 3.405973 2.159091 1.087310 2.156540 3.403899 24 H 2.152317 1.087446 2.158327 3.404794 3.878471 25 H 1.087947 2.164648 3.412923 3.884876 3.402400 26 O 3.015012 4.299302 4.973125 4.640339 3.478039 27 H 3.113891 4.206921 4.712023 4.318623 3.256004 28 H 3.416276 4.570176 4.811307 4.017740 2.624393 21 22 23 24 25 21 H 0.000000 22 H 2.484179 0.000000 23 H 4.304119 2.485881 0.000000 24 H 4.968184 4.304572 2.486578 0.000000 25 H 4.299916 4.972270 4.312164 2.493327 0.000000 26 O 3.713257 5.528184 6.024022 5.017672 2.892469 27 H 3.463847 5.129203 5.716669 4.966104 3.212025 28 H 2.376115 4.700591 5.879784 5.527837 3.749420 26 27 28 26 O 0.000000 27 H 0.974054 0.000000 28 H 2.085475 2.396329 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.617377 1.131330 -0.971718 2 6 0 0.577553 1.335904 -0.036701 3 6 0 1.660080 0.306140 -0.014137 4 6 0 2.843062 0.632941 0.665560 5 6 0 3.896278 -0.276145 0.716499 6 6 0 3.778363 -1.522198 0.093393 7 6 0 2.598723 -1.855422 -0.575372 8 6 0 1.543210 -0.944913 -0.638163 9 1 0 0.624326 -1.230844 -1.140044 10 1 0 2.500254 -2.827725 -1.052214 11 1 0 4.600377 -2.232982 0.134375 12 1 0 4.812798 -0.014157 1.239701 13 1 0 2.911238 1.604486 1.147144 14 8 0 0.626052 2.324204 0.692532 15 6 0 -1.591623 0.165382 -0.332753 16 6 0 -2.086112 0.453294 0.947254 17 6 0 -3.029456 -0.387952 1.535511 18 6 0 -3.494396 -1.514001 0.848617 19 6 0 -3.015096 -1.795640 -0.432176 20 6 0 -2.072712 -0.951971 -1.025030 21 1 0 -1.708478 -1.163503 -2.030137 22 1 0 -3.382736 -2.664115 -0.973646 23 1 0 -4.228639 -2.169296 1.310912 24 1 0 -3.405037 -0.165583 2.531519 25 1 0 -1.725360 1.338411 1.466921 26 8 0 -1.203359 2.412654 -1.167446 27 1 0 -2.065062 2.254100 -1.593017 28 1 0 -0.258210 0.715855 -1.926904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8795376 0.3623579 0.3035316 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7297619005 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000304 0.000193 -0.000132 Ang= 0.04 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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(RHF) = -686.854654379 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10732594D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1147371728 words. Actual scratch disk usage= 1131388112 words. GetIJB would need an additional 55130082 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056825726D+00 E2= -0.2893667200D+00 alpha-beta T2 = 0.5407673328D+00 E2= -0.1551839516D+01 beta-beta T2 = 0.1056825726D+00 E2= -0.2893667200D+00 ANorm= 0.1323681411D+01 E2 = -0.2130572956D+01 EUMP2 = -0.68898522733577D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=7.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.02D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.30D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.45D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-07 Max=9.00D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.13D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.63D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=6.29D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.04D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.90D-09 Max=7.82D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.06D-10 Max=1.56D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=6.94D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.94D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.63D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.38D-11 Max=3.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000018451 -0.000019194 -0.000039870 2 6 0.000023806 -0.000009720 0.000016991 3 6 -0.000022432 0.000013688 -0.000045769 4 6 0.000000836 0.000002357 0.000035956 5 6 -0.000019210 -0.000006295 0.000007583 6 6 0.000016244 0.000000979 -0.000004967 7 6 0.000012779 0.000011936 0.000003711 8 6 -0.000000922 -0.000012684 -0.000008187 9 1 0.000001214 0.000000232 -0.000001192 10 1 -0.000000656 -0.000004440 0.000000187 11 1 -0.000000900 -0.000002687 0.000000920 12 1 0.000001489 0.000005286 -0.000000684 13 1 0.000001009 -0.000001142 -0.000003158 14 8 -0.000023019 -0.000003994 -0.000007150 15 6 0.000020037 0.000048815 0.000019667 16 6 -0.000072486 0.000015243 -0.000068041 17 6 0.000056010 -0.000019694 0.000094857 18 6 -0.000010234 0.000034379 -0.000071703 19 6 -0.000004695 -0.000070808 0.000019306 20 6 0.000012111 0.000014648 0.000014887 21 1 -0.000010738 0.000000217 -0.000019996 22 1 0.000008170 0.000016489 -0.000002074 23 1 0.000015403 -0.000002364 0.000023875 24 1 -0.000039342 0.000009321 -0.000043449 25 1 0.000029599 -0.000010982 0.000042955 26 8 0.000003091 -0.000025851 0.000025973 27 1 0.000011503 0.000010549 0.000008995 28 1 0.000009784 0.000005715 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094857 RMS 0.000026136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041900 RMS 0.000011200 Search for a local minimum. Step number 18 out of a maximum of 152 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 8 9 10 11 12 13 14 15 16 17 18 DE= -2.26D-06 DEPred=-1.27D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 2.4000D+00 9.0349D-02 Trust test= 1.78D+00 RLast= 3.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00292 0.00468 0.00934 0.01637 Eigenvalues --- 0.01942 0.02145 0.02744 0.02776 0.02817 Eigenvalues --- 0.02831 0.02837 0.02845 0.02849 0.02854 Eigenvalues --- 0.02855 0.02857 0.02865 0.02866 0.02868 Eigenvalues --- 0.02982 0.03102 0.03566 0.06560 0.07488 Eigenvalues --- 0.08423 0.13620 0.15955 0.15986 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16018 0.16027 Eigenvalues --- 0.16040 0.16560 0.18562 0.19967 0.21991 Eigenvalues --- 0.22004 0.22017 0.22201 0.23517 0.23655 Eigenvalues --- 0.24736 0.25311 0.27210 0.30896 0.31685 Eigenvalues --- 0.32011 0.32340 0.33172 0.33225 0.33241 Eigenvalues --- 0.33250 0.33253 0.33324 0.33349 0.33403 Eigenvalues --- 0.33683 0.35359 0.44085 0.47616 0.50093 Eigenvalues --- 0.50448 0.50451 0.51313 0.52427 0.54556 Eigenvalues --- 0.56055 0.56344 0.56536 0.56679 0.56846 Eigenvalues --- 0.56899 0.58949 0.98283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.94514777D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99222 0.32522 -0.41899 0.06015 0.04139 Iteration 1 RMS(Cart)= 0.00196705 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89317 0.00000 0.00002 0.00004 0.00006 2.89323 R2 2.85998 -0.00003 0.00006 -0.00009 -0.00003 2.85995 R3 2.68812 -0.00003 -0.00001 -0.00002 -0.00003 2.68808 R4 2.08213 0.00001 0.00001 0.00001 0.00002 2.08215 R5 2.82373 -0.00002 -0.00013 -0.00002 -0.00015 2.82358 R6 2.32280 0.00002 0.00002 0.00002 0.00004 2.32284 R7 2.65117 0.00003 -0.00001 0.00006 0.00004 2.65121 R8 2.65115 0.00001 -0.00005 0.00004 -0.00001 2.65114 R9 2.63093 0.00000 -0.00004 0.00003 -0.00001 2.63091 R10 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 R11 2.64212 0.00002 -0.00003 0.00005 0.00002 2.64213 R12 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R13 2.63875 0.00000 -0.00003 0.00002 0.00000 2.63874 R14 2.05503 0.00000 0.00000 0.00000 0.00000 2.05502 R15 2.63688 0.00001 -0.00005 0.00005 0.00001 2.63689 R16 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R17 2.05102 0.00000 0.00000 0.00000 0.00001 2.05102 R18 2.64955 0.00001 -0.00006 0.00005 0.00000 2.64954 R19 2.64506 0.00001 -0.00005 0.00005 0.00000 2.64506 R20 2.63455 0.00000 0.00001 0.00001 0.00001 2.63457 R21 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R22 2.64290 0.00002 -0.00012 0.00010 -0.00003 2.64288 R23 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R24 2.63851 -0.00003 0.00007 -0.00007 -0.00001 2.63850 R25 2.05472 0.00000 0.00000 -0.00001 0.00000 2.05471 R26 2.63976 0.00002 -0.00005 0.00007 0.00002 2.63978 R27 2.05503 0.00001 -0.00003 0.00004 0.00001 2.05503 R28 2.05941 0.00000 0.00002 -0.00001 0.00001 2.05942 R29 1.84070 -0.00001 0.00014 -0.00009 0.00006 1.84075 A1 1.90696 0.00001 0.00000 0.00008 0.00007 1.90703 A2 1.86000 -0.00002 -0.00022 -0.00002 -0.00024 1.85976 A3 1.90224 0.00000 0.00019 -0.00011 0.00008 1.90232 A4 1.94746 0.00001 -0.00003 -0.00001 -0.00004 1.94742 A5 1.91259 0.00000 -0.00002 0.00003 0.00000 1.91259 A6 1.93335 0.00001 0.00009 0.00004 0.00013 1.93347 A7 2.07438 -0.00001 0.00016 -0.00006 0.00010 2.07449 A8 2.09504 -0.00002 -0.00016 0.00003 -0.00013 2.09491 A9 2.11362 0.00002 0.00000 0.00003 0.00003 2.11365 A10 2.04616 0.00001 0.00005 0.00000 0.00005 2.04621 A11 2.15015 0.00000 -0.00006 -0.00001 -0.00006 2.15008 A12 2.08687 0.00000 0.00001 0.00001 0.00002 2.08689 A13 2.09846 0.00000 -0.00003 0.00000 -0.00002 2.09843 A14 2.06684 0.00000 0.00000 0.00000 -0.00001 2.06684 A15 2.11788 0.00000 0.00003 0.00000 0.00003 2.11791 A16 2.09651 0.00000 0.00002 -0.00001 0.00000 2.09652 A17 2.09199 0.00000 -0.00004 0.00004 0.00000 2.09199 A18 2.09468 0.00000 0.00002 -0.00003 -0.00001 2.09467 A19 2.09136 0.00000 0.00000 0.00001 0.00001 2.09137 A20 2.09666 0.00000 0.00000 -0.00002 -0.00002 2.09665 A21 2.09514 0.00000 0.00000 0.00001 0.00001 2.09515 A22 2.10003 0.00000 -0.00001 0.00000 -0.00001 2.10002 A23 2.09427 0.00000 0.00002 -0.00001 0.00001 2.09429 A24 2.08888 0.00000 -0.00001 0.00001 0.00000 2.08888 A25 2.09307 0.00000 0.00001 -0.00002 -0.00001 2.09306 A26 2.10730 0.00000 -0.00004 -0.00002 -0.00006 2.10724 A27 2.08211 0.00000 0.00003 0.00003 0.00006 2.08217 A28 2.07306 -0.00003 -0.00016 -0.00002 -0.00019 2.07287 A29 2.11992 0.00004 0.00009 0.00006 0.00015 2.12008 A30 2.08775 0.00000 0.00007 -0.00005 0.00001 2.08776 A31 2.09433 0.00000 -0.00006 0.00003 -0.00002 2.09431 A32 2.07852 0.00000 -0.00010 0.00006 -0.00004 2.07848 A33 2.11033 0.00000 0.00015 -0.00009 0.00006 2.11040 A34 2.09849 0.00000 0.00001 0.00001 0.00001 2.09851 A35 2.09068 -0.00001 0.00002 -0.00005 -0.00002 2.09065 A36 2.09401 0.00000 -0.00003 0.00004 0.00001 2.09402 A37 2.09304 0.00000 0.00004 -0.00004 0.00001 2.09304 A38 2.09545 0.00000 0.00008 -0.00004 0.00004 2.09549 A39 2.09470 0.00000 -0.00012 0.00007 -0.00005 2.09465 A40 2.09333 0.00001 -0.00005 0.00005 -0.00001 2.09332 A41 2.09646 0.00001 0.00009 0.00001 0.00010 2.09656 A42 2.09333 -0.00002 -0.00004 -0.00006 -0.00010 2.09323 A43 2.09913 0.00000 -0.00002 0.00000 -0.00001 2.09911 A44 2.09004 0.00001 0.00000 0.00002 0.00002 2.09007 A45 2.09402 0.00000 0.00001 -0.00002 -0.00001 2.09401 A46 1.85242 -0.00002 -0.00016 0.00006 -0.00010 1.85233 D1 1.40182 0.00000 -0.00007 0.00112 0.00105 1.40287 D2 -1.72185 0.00000 -0.00026 0.00088 0.00062 -1.72124 D3 -2.77482 0.00000 -0.00024 0.00114 0.00090 -2.77393 D4 0.38469 0.00000 -0.00043 0.00089 0.00046 0.38515 D5 -0.68766 0.00000 -0.00016 0.00111 0.00095 -0.68671 D6 2.47185 0.00000 -0.00035 0.00087 0.00052 2.47237 D7 0.96887 -0.00001 0.00057 -0.00013 0.00044 0.96930 D8 -2.24838 -0.00001 0.00047 -0.00036 0.00011 -2.24827 D9 -1.08340 0.00001 0.00087 -0.00015 0.00071 -1.08269 D10 1.98254 0.00001 0.00077 -0.00038 0.00038 1.98292 D11 3.05196 0.00000 0.00079 -0.00021 0.00058 3.05254 D12 -0.16529 0.00000 0.00069 -0.00044 0.00025 -0.16504 D13 -2.92797 -0.00001 -0.00245 0.00010 -0.00235 -2.93032 D14 -0.84761 -0.00001 -0.00261 0.00018 -0.00243 -0.85004 D15 1.28834 0.00000 -0.00260 0.00023 -0.00237 1.28597 D16 2.94852 -0.00001 -0.00049 -0.00242 -0.00291 2.94560 D17 -0.18797 -0.00001 -0.00050 -0.00266 -0.00315 -0.19113 D18 -0.21119 0.00000 -0.00031 -0.00217 -0.00248 -0.21367 D19 2.93551 -0.00001 -0.00031 -0.00241 -0.00272 2.93279 D20 -3.13257 0.00000 -0.00008 -0.00004 -0.00012 -3.13268 D21 0.01117 0.00000 0.00001 -0.00008 -0.00007 0.01109 D22 0.00412 0.00000 -0.00007 0.00018 0.00011 0.00423 D23 -3.13533 0.00000 0.00002 0.00014 0.00016 -3.13518 D24 3.14027 0.00000 0.00009 0.00013 0.00022 3.14049 D25 -0.04200 0.00000 0.00018 -0.00009 0.00009 -0.04191 D26 0.00389 0.00000 0.00008 -0.00011 -0.00003 0.00387 D27 3.10481 0.00000 0.00017 -0.00033 -0.00015 3.10465 D28 -0.00351 0.00000 0.00003 -0.00014 -0.00011 -0.00363 D29 3.13494 0.00000 -0.00002 -0.00016 -0.00018 3.13476 D30 3.13587 0.00000 -0.00006 -0.00010 -0.00016 3.13572 D31 -0.00886 0.00000 -0.00011 -0.00012 -0.00023 -0.00909 D32 -0.00511 0.00000 0.00000 0.00002 0.00003 -0.00508 D33 -3.13998 0.00000 0.00005 0.00007 0.00012 -3.13986 D34 3.13963 0.00000 0.00006 0.00004 0.00010 3.13973 D35 0.00476 0.00000 0.00010 0.00008 0.00019 0.00495 D36 0.01317 0.00000 0.00001 0.00006 0.00006 0.01323 D37 -3.13065 0.00000 -0.00005 0.00018 0.00013 -3.13052 D38 -3.13514 0.00000 -0.00004 0.00001 -0.00003 -3.13517 D39 0.00422 0.00000 -0.00010 0.00014 0.00004 0.00426 D40 -0.01256 0.00000 -0.00005 -0.00001 -0.00006 -0.01262 D41 -3.11406 0.00000 -0.00014 0.00021 0.00007 -3.11399 D42 3.13126 0.00000 0.00001 -0.00014 -0.00013 3.13113 D43 0.02976 0.00000 -0.00008 0.00008 0.00000 0.02976 D44 3.09230 0.00000 0.00029 -0.00004 0.00026 3.09255 D45 -0.04655 -0.00002 -0.00013 -0.00075 -0.00088 -0.04743 D46 0.02493 0.00001 0.00039 0.00018 0.00057 0.02550 D47 -3.11391 -0.00002 -0.00003 -0.00053 -0.00057 -3.11448 D48 -3.09351 0.00000 -0.00041 0.00013 -0.00028 -3.09379 D49 0.04930 -0.00001 -0.00025 0.00004 -0.00021 0.04909 D50 -0.02820 -0.00001 -0.00052 -0.00010 -0.00062 -0.02882 D51 3.11461 -0.00001 -0.00036 -0.00019 -0.00055 3.11406 D52 -0.00956 -0.00001 -0.00037 -0.00027 -0.00064 -0.01021 D53 3.13347 0.00002 0.00015 0.00053 0.00068 3.13415 D54 3.12923 0.00002 0.00006 0.00045 0.00051 3.12974 D55 -0.01092 0.00004 0.00058 0.00126 0.00183 -0.00909 D56 -0.00274 0.00001 0.00048 0.00028 0.00076 -0.00198 D57 3.13942 0.00000 0.00001 -0.00021 -0.00020 3.13922 D58 3.13741 -0.00002 -0.00004 -0.00052 -0.00056 3.13685 D59 -0.00362 -0.00003 -0.00051 -0.00101 -0.00153 -0.00514 D60 -0.00046 -0.00001 -0.00061 -0.00020 -0.00080 -0.00126 D61 -3.12957 0.00000 -0.00043 0.00014 -0.00029 -3.12985 D62 3.14057 0.00000 -0.00014 0.00029 0.00016 3.14073 D63 0.01146 0.00001 0.00004 0.00063 0.00067 0.01214 D64 0.01601 0.00001 0.00063 0.00011 0.00074 0.01675 D65 -3.12680 0.00001 0.00047 0.00020 0.00067 -3.12613 D66 -3.13804 0.00000 0.00045 -0.00023 0.00022 -3.13782 D67 0.00233 0.00001 0.00029 -0.00014 0.00015 0.00248 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010232 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-2.188681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150930 -0.078355 0.011643 2 6 0 0.032345 -0.251490 1.528225 3 6 0 1.243707 -0.034914 2.375721 4 6 0 1.051838 0.037370 3.763619 5 6 0 2.136071 0.248277 4.611105 6 6 0 3.423366 0.384881 4.082850 7 6 0 3.620065 0.303160 2.702828 8 6 0 2.536180 0.101622 1.847455 9 1 0 2.711082 0.014841 0.779807 10 1 0 4.621453 0.398708 2.289865 11 1 0 4.270571 0.548016 4.744836 12 1 0 1.979619 0.309654 5.685415 13 1 0 0.043957 -0.076901 4.152960 14 8 0 -1.041271 -0.581458 2.027611 15 6 0 0.754920 -1.329745 -0.588077 16 6 0 0.136828 -2.563373 -0.339186 17 6 0 0.637048 -3.724630 -0.926489 18 6 0 1.747587 -3.662953 -1.774333 19 6 0 2.356694 -2.434131 -2.035976 20 6 0 1.854780 -1.268790 -1.451655 21 1 0 2.320795 -0.307444 -1.666834 22 1 0 3.213658 -2.380877 -2.703347 23 1 0 2.136737 -4.570679 -2.229123 24 1 0 0.159232 -4.680597 -0.725583 25 1 0 -0.733050 -2.597015 0.313352 26 8 0 -1.166045 0.151585 -0.474289 27 1 0 -1.115721 0.066143 -1.443312 28 1 0 0.802254 0.784543 -0.200964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531031 0.000000 3 C 2.604787 1.494174 0.000000 4 C 3.860356 2.473822 1.402960 0.000000 5 C 5.020211 3.765579 2.423520 1.392220 0.000000 6 C 5.243868 4.293030 2.800255 2.418019 1.398157 7 C 4.407145 3.815635 2.422472 2.791364 2.418010 8 C 3.015297 2.548683 1.402923 2.424682 2.796311 9 H 2.674535 2.794046 2.168550 3.414196 3.881234 10 H 5.040185 4.697103 3.406548 3.878746 3.404102 11 H 6.306100 5.380368 3.887726 3.403496 2.159587 12 H 5.973805 4.624824 3.407986 2.151329 1.087376 13 H 4.142699 2.630562 2.144701 1.086494 2.166235 14 O 2.395534 1.229193 2.375082 2.788867 4.178326 15 C 1.513422 2.482635 3.271024 4.571041 5.606177 16 C 2.509701 2.973708 3.871564 4.943087 6.033882 17 C 3.796278 4.295810 4.988650 6.026758 6.978253 18 C 4.311423 5.048467 5.535296 6.696668 7.498164 19 C 3.822018 4.782264 5.143739 6.437877 7.171309 20 C 2.541945 3.638111 4.067513 5.435977 6.256011 21 H 2.752832 3.930462 4.192450 5.587393 6.305193 22 H 4.696071 5.706246 5.931373 7.234848 7.846965 23 H 5.398652 6.099304 6.524971 7.637020 8.367261 24 H 4.660923 4.971190 5.690039 6.573347 7.528740 25 H 2.686279 2.750133 3.837355 4.693629 5.899002 26 O 1.422472 2.368263 3.736877 4.784550 6.064203 27 H 1.934472 3.201402 4.490226 5.640148 6.874831 28 H 1.101825 2.157828 2.739653 4.042089 5.022217 6 7 8 9 10 6 C 0.000000 7 C 1.396363 0.000000 8 C 2.421637 1.395381 0.000000 9 H 3.399173 2.146483 1.085355 0.000000 10 H 2.156479 1.087404 2.152290 2.465187 0.000000 11 H 1.087472 2.157061 3.406200 4.293919 2.484411 12 H 2.158305 3.403959 3.883681 4.968596 4.303137 13 H 3.411533 3.877612 3.399764 4.301178 4.964957 14 O 5.009072 4.792340 3.646534 3.999092 5.752908 15 C 5.646070 4.658915 3.339688 2.739632 5.120564 16 C 6.248834 5.440937 4.200058 3.811314 5.983117 17 C 7.053023 6.188169 5.093297 4.603988 6.574370 18 C 7.314355 6.267471 5.283110 4.580187 6.424477 19 C 6.820898 5.616505 4.641475 3.748558 5.645087 20 C 5.985468 4.779852 3.636820 2.713002 4.943076 21 H 5.895238 4.599443 3.544566 2.498447 4.631105 22 H 7.331157 6.049458 5.227961 4.257277 5.885588 23 H 8.127361 7.090748 6.213569 5.514574 7.161695 24 H 7.709388 6.969161 5.927902 5.552051 7.402951 25 H 6.354259 5.750672 4.508212 4.347576 6.446058 26 O 6.471834 5.746642 4.370293 4.077201 6.418470 27 H 7.158448 6.298756 4.915973 4.425981 6.852911 28 H 5.037958 4.074776 2.769278 2.279907 4.575957 11 12 13 14 15 11 H 0.000000 12 H 2.487964 0.000000 13 H 4.313363 2.498925 0.000000 14 O 6.072453 4.826944 2.439141 0.000000 15 C 6.657759 6.598804 4.955050 3.260070 0.000000 16 C 7.253678 6.924303 5.135226 3.304184 1.402078 17 C 7.976335 7.860994 6.281600 4.628498 2.421548 18 C 8.160715 8.454779 7.134068 5.632771 2.799366 19 C 7.650852 8.203074 7.014857 5.611711 2.425235 20 C 6.894442 7.310598 6.009275 4.578736 1.399705 21 H 6.755956 7.385985 6.253570 5.002749 2.158885 22 H 8.072850 8.895681 7.897104 6.612434 3.409493 23 H 8.910128 9.299583 8.081136 6.643297 3.886657 24 H 8.612026 8.325702 6.708762 5.081754 3.406165 25 H 7.386846 6.683290 4.658037 2.663860 2.152348 26 O 7.546736 6.918247 4.788293 2.610062 2.428454 27 H 8.218122 7.775550 5.716956 3.531606 2.485805 28 H 6.045338 6.021725 4.502639 3.198608 2.149956 16 17 18 19 20 16 C 0.000000 17 C 1.394153 0.000000 18 C 2.421418 1.398549 0.000000 19 C 2.797071 2.419408 1.396235 0.000000 20 C 2.421754 2.791025 2.418186 1.396914 0.000000 21 H 3.409044 3.880758 3.405813 2.158785 1.089798 22 H 3.884513 3.406144 2.157811 1.087477 2.156391 23 H 3.405991 2.159102 1.087308 2.156508 3.403884 24 H 2.152310 1.087448 2.158321 3.404788 3.878465 25 H 1.087945 2.164692 3.412947 3.884893 3.402395 26 O 3.014420 4.298915 4.972933 4.640526 3.478231 27 H 3.114856 4.208238 4.713201 4.319756 3.256684 28 H 3.416203 4.570156 4.811378 4.017887 2.624541 21 22 23 24 25 21 H 0.000000 22 H 2.484087 0.000000 23 H 4.304094 2.485936 0.000000 24 H 4.968177 4.304623 2.486612 0.000000 25 H 4.299912 4.972292 4.312215 2.493364 0.000000 26 O 3.713614 5.528459 6.023918 5.016920 2.891827 27 H 3.463983 5.130216 5.718050 4.967109 3.213209 28 H 2.376379 4.700710 5.879853 5.527790 3.749215 26 27 28 26 O 0.000000 27 H 0.974083 0.000000 28 H 2.085556 2.395445 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.616927 1.130653 -0.971737 2 6 0 0.577681 1.335066 -0.036224 3 6 0 1.660493 0.305713 -0.013746 4 6 0 2.844538 0.633929 0.663460 5 6 0 3.897996 -0.274875 0.714229 6 6 0 3.779236 -1.522083 0.093575 7 6 0 2.598530 -1.856728 -0.572590 8 6 0 1.542779 -0.946484 -0.635307 9 1 0 0.623043 -1.233441 -1.135044 10 1 0 2.499373 -2.829954 -1.047400 11 1 0 4.601417 -2.232672 0.134532 12 1 0 4.815394 -0.011762 1.235323 13 1 0 2.913285 1.606303 1.143284 14 8 0 0.625774 2.323301 0.693156 15 6 0 -1.591883 0.165284 -0.333012 16 6 0 -2.087169 0.454233 0.946450 17 6 0 -3.030951 -0.386512 1.534739 18 6 0 -3.496090 -1.512627 0.848115 19 6 0 -3.015882 -1.795371 -0.432092 20 6 0 -2.073097 -0.952185 -1.025017 21 1 0 -1.708616 -1.164239 -2.029928 22 1 0 -3.383410 -2.664035 -0.973344 23 1 0 -4.230531 -2.167646 1.310483 24 1 0 -3.407626 -0.162987 2.530077 25 1 0 -1.725870 1.339157 1.466063 26 8 0 -1.202217 2.412230 -1.167749 27 1 0 -2.062883 2.254103 -1.595638 28 1 0 -0.257553 0.714839 -1.926707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8800366 0.3622266 0.3034147 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7065631592 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000036 0.000070 Ang= 0.03 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(RHF) = -686.854644949 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10745345D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1147350872 words. Actual scratch disk usage= 1131367256 words. GetIJB would need an additional 55129762 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056834264D+00 E2= -0.2893682866D+00 alpha-beta T2 = 0.5407714426D+00 E2= -0.1551846028D+01 beta-beta T2 = 0.1056834264D+00 E2= -0.2893682866D+00 ANorm= 0.1323683608D+01 E2 = -0.2130582601D+01 EUMP2 = -0.68898522755055D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=7.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.02D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.30D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.31D-07 Max=9.00D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.64D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=6.33D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.06D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.91D-09 Max=7.79D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.07D-10 Max=1.54D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=6.97D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.94D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.64D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.39D-11 Max=3.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000003148 -0.000020534 -0.000018598 2 6 -0.000020246 -0.000000633 0.000003609 3 6 0.000003736 0.000009065 -0.000016451 4 6 -0.000004022 -0.000005258 0.000009205 5 6 -0.000010998 0.000001617 0.000009873 6 6 0.000010933 -0.000002707 -0.000001708 7 6 0.000009289 0.000009036 0.000002772 8 6 -0.000003619 -0.000006567 -0.000009976 9 1 -0.000001159 0.000001353 -0.000007296 10 1 0.000000040 -0.000002704 0.000000591 11 1 -0.000000164 0.000000688 0.000000822 12 1 0.000001977 0.000000451 -0.000000651 13 1 -0.000000367 0.000000761 0.000000731 14 8 0.000000546 0.000000677 -0.000000788 15 6 -0.000001389 0.000034268 0.000010477 16 6 -0.000018064 -0.000006871 -0.000028946 17 6 -0.000006539 -0.000009571 0.000051012 18 6 0.000036052 0.000030403 -0.000047171 19 6 -0.000016792 -0.000046701 0.000007777 20 6 0.000005282 0.000016177 0.000013887 21 1 -0.000000581 -0.000001852 -0.000002954 22 1 0.000001707 0.000004542 -0.000006781 23 1 0.000003477 -0.000004532 0.000014465 24 1 -0.000016750 0.000003895 -0.000018156 25 1 0.000013080 -0.000011656 0.000015387 26 8 0.000002702 -0.000002584 -0.000022755 27 1 -0.000000477 0.000001975 0.000029329 28 1 0.000009196 0.000007262 0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051012 RMS 0.000014767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039469 RMS 0.000007962 Search for a local minimum. Step number 19 out of a maximum of 152 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.15D-07 DEPred=-2.19D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 8.18D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00263 0.00481 0.00942 0.01462 Eigenvalues --- 0.01863 0.01975 0.02747 0.02775 0.02817 Eigenvalues --- 0.02835 0.02837 0.02846 0.02849 0.02854 Eigenvalues --- 0.02855 0.02858 0.02864 0.02866 0.02869 Eigenvalues --- 0.02945 0.03060 0.03631 0.06565 0.07581 Eigenvalues --- 0.08457 0.13464 0.15981 0.15995 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16021 0.16033 Eigenvalues --- 0.16101 0.16595 0.18651 0.20004 0.21992 Eigenvalues --- 0.22008 0.22020 0.22208 0.23652 0.23674 Eigenvalues --- 0.24903 0.25165 0.27296 0.31029 0.31873 Eigenvalues --- 0.32056 0.32533 0.33172 0.33225 0.33243 Eigenvalues --- 0.33250 0.33253 0.33325 0.33350 0.33406 Eigenvalues --- 0.33728 0.35838 0.44215 0.47581 0.50279 Eigenvalues --- 0.50448 0.50473 0.51443 0.52535 0.54611 Eigenvalues --- 0.56020 0.56321 0.56590 0.56741 0.56883 Eigenvalues --- 0.56895 0.59434 0.98295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.77063193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28057 -0.23945 -0.18104 0.15426 -0.01434 Iteration 1 RMS(Cart)= 0.00037862 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89323 -0.00001 0.00004 -0.00005 -0.00001 2.89322 R2 2.85995 -0.00001 -0.00002 -0.00001 -0.00004 2.85992 R3 2.68808 0.00000 -0.00002 -0.00001 -0.00003 2.68805 R4 2.08215 0.00001 0.00001 0.00002 0.00002 2.08217 R5 2.82358 0.00000 -0.00002 0.00001 -0.00002 2.82356 R6 2.32284 0.00000 0.00001 -0.00001 0.00000 2.32284 R7 2.65121 0.00001 0.00003 0.00000 0.00003 2.65124 R8 2.65114 0.00001 0.00001 0.00000 0.00001 2.65115 R9 2.63091 0.00000 0.00000 0.00000 0.00000 2.63091 R10 2.05318 0.00000 0.00000 0.00001 0.00000 2.05318 R11 2.64213 0.00001 0.00001 0.00001 0.00002 2.64216 R12 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R13 2.63874 0.00001 0.00000 0.00000 0.00000 2.63875 R14 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R15 2.63689 0.00001 0.00001 0.00001 0.00002 2.63691 R16 2.05490 0.00000 0.00000 0.00000 0.00000 2.05489 R17 2.05102 0.00001 -0.00001 0.00002 0.00001 2.05104 R18 2.64954 0.00002 0.00002 0.00002 0.00004 2.64958 R19 2.64506 0.00000 0.00000 -0.00001 0.00000 2.64506 R20 2.63457 0.00000 0.00001 -0.00002 -0.00001 2.63456 R21 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R22 2.64288 0.00003 0.00000 0.00005 0.00005 2.64292 R23 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R24 2.63850 -0.00003 -0.00002 -0.00004 -0.00006 2.63844 R25 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R26 2.63978 0.00002 0.00002 0.00002 0.00004 2.63982 R27 2.05503 0.00001 0.00001 0.00001 0.00001 2.05505 R28 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R29 1.84075 -0.00003 -0.00004 0.00000 -0.00004 1.84072 A1 1.90703 0.00000 -0.00002 0.00001 0.00000 1.90703 A2 1.85976 0.00000 0.00003 -0.00005 -0.00002 1.85973 A3 1.90232 -0.00001 -0.00002 -0.00008 -0.00010 1.90222 A4 1.94742 0.00000 0.00001 0.00002 0.00003 1.94745 A5 1.91259 0.00000 0.00003 0.00001 0.00004 1.91263 A6 1.93347 0.00000 -0.00003 0.00008 0.00005 1.93352 A7 2.07449 -0.00004 0.00002 -0.00013 -0.00011 2.07438 A8 2.09491 0.00002 -0.00002 0.00007 0.00005 2.09496 A9 2.11365 0.00002 0.00000 0.00006 0.00006 2.11371 A10 2.04621 0.00001 -0.00001 0.00002 0.00001 2.04622 A11 2.15008 -0.00001 0.00002 -0.00004 -0.00002 2.15006 A12 2.08689 0.00000 -0.00002 0.00002 0.00001 2.08689 A13 2.09843 0.00000 0.00001 -0.00001 0.00000 2.09843 A14 2.06684 0.00000 -0.00002 0.00002 0.00000 2.06683 A15 2.11791 0.00000 0.00001 -0.00001 0.00001 2.11792 A16 2.09652 0.00000 0.00000 -0.00001 0.00000 2.09651 A17 2.09199 0.00000 0.00001 0.00001 0.00002 2.09201 A18 2.09467 0.00000 -0.00001 0.00000 -0.00001 2.09466 A19 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A20 2.09665 0.00000 -0.00001 -0.00001 -0.00001 2.09664 A21 2.09515 0.00000 0.00001 0.00000 0.00000 2.09515 A22 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A23 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A24 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A25 2.09306 0.00000 0.00001 -0.00001 -0.00001 2.09305 A26 2.10724 0.00000 0.00001 -0.00001 0.00000 2.10724 A27 2.08217 0.00000 -0.00001 0.00002 0.00001 2.08218 A28 2.07287 0.00001 -0.00006 0.00005 -0.00002 2.07285 A29 2.12008 0.00000 0.00007 -0.00002 0.00005 2.12013 A30 2.08776 -0.00001 -0.00001 -0.00003 -0.00004 2.08772 A31 2.09431 0.00001 0.00001 0.00003 0.00003 2.09434 A32 2.07848 0.00001 0.00000 0.00003 0.00003 2.07851 A33 2.11040 -0.00001 -0.00001 -0.00005 -0.00006 2.11033 A34 2.09851 0.00000 0.00000 -0.00001 -0.00001 2.09850 A35 2.09065 0.00000 -0.00001 0.00000 -0.00001 2.09064 A36 2.09402 0.00000 0.00001 0.00001 0.00002 2.09404 A37 2.09304 0.00000 -0.00001 -0.00001 -0.00002 2.09302 A38 2.09549 0.00000 0.00001 -0.00004 -0.00003 2.09546 A39 2.09465 0.00001 0.00000 0.00005 0.00005 2.09470 A40 2.09332 0.00001 0.00002 0.00002 0.00003 2.09335 A41 2.09656 0.00000 0.00004 -0.00001 0.00003 2.09660 A42 2.09323 -0.00001 -0.00006 -0.00001 -0.00007 2.09316 A43 2.09911 0.00000 -0.00001 0.00001 0.00000 2.09911 A44 2.09007 0.00000 0.00001 0.00001 0.00002 2.09009 A45 2.09401 0.00000 0.00000 -0.00002 -0.00002 2.09398 A46 1.85233 0.00000 0.00004 -0.00005 -0.00001 1.85232 D1 1.40287 0.00000 -0.00009 0.00016 0.00006 1.40294 D2 -1.72124 0.00000 -0.00008 0.00016 0.00008 -1.72116 D3 -2.77393 0.00000 -0.00007 0.00016 0.00009 -2.77384 D4 0.38515 0.00000 -0.00006 0.00016 0.00011 0.38526 D5 -0.68671 0.00000 -0.00011 0.00018 0.00008 -0.68663 D6 2.47237 0.00000 -0.00009 0.00019 0.00010 2.47247 D7 0.96930 0.00001 0.00030 0.00007 0.00038 0.96968 D8 -2.24827 0.00000 0.00018 0.00009 0.00026 -2.24801 D9 -1.08269 0.00000 0.00027 0.00011 0.00038 -1.08230 D10 1.98292 0.00000 0.00015 0.00013 0.00027 1.98319 D11 3.05254 0.00000 0.00028 -0.00001 0.00028 3.05282 D12 -0.16504 -0.00001 0.00016 0.00001 0.00017 -0.16487 D13 -2.93032 -0.00001 0.00041 -0.00044 -0.00003 -2.93035 D14 -0.85004 0.00000 0.00041 -0.00044 -0.00003 -0.85007 D15 1.28597 0.00001 0.00044 -0.00036 0.00007 1.28604 D16 2.94560 0.00000 0.00025 0.00002 0.00027 2.94588 D17 -0.19113 0.00000 0.00020 0.00001 0.00022 -0.19091 D18 -0.21367 0.00000 0.00024 0.00002 0.00026 -0.21341 D19 2.93279 0.00000 0.00019 0.00001 0.00020 2.93299 D20 -3.13268 0.00000 -0.00004 0.00002 -0.00002 -3.13270 D21 0.01109 0.00000 -0.00005 -0.00001 -0.00005 0.01104 D22 0.00423 0.00000 0.00001 0.00002 0.00003 0.00426 D23 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D24 3.14049 0.00000 0.00004 -0.00002 0.00002 3.14051 D25 -0.04191 0.00000 0.00009 0.00001 0.00010 -0.04181 D26 0.00387 0.00000 -0.00002 -0.00002 -0.00004 0.00383 D27 3.10465 0.00000 0.00004 0.00001 0.00004 3.10470 D28 -0.00363 0.00000 -0.00001 -0.00002 -0.00004 -0.00366 D29 3.13476 0.00000 -0.00003 0.00000 -0.00003 3.13473 D30 3.13572 0.00000 -0.00001 0.00001 0.00000 3.13571 D31 -0.00909 0.00000 -0.00002 0.00003 0.00001 -0.00908 D32 -0.00508 0.00000 0.00002 0.00002 0.00005 -0.00504 D33 -3.13986 0.00000 0.00003 -0.00001 0.00002 -3.13984 D34 3.13973 0.00000 0.00004 0.00000 0.00004 3.13976 D35 0.00495 0.00000 0.00005 -0.00004 0.00001 0.00496 D36 0.01323 0.00000 -0.00003 -0.00002 -0.00006 0.01318 D37 -3.13052 0.00000 0.00001 0.00001 0.00002 -3.13050 D38 -3.13517 0.00000 -0.00004 0.00001 -0.00003 -3.13519 D39 0.00426 0.00000 0.00000 0.00004 0.00005 0.00431 D40 -0.01262 0.00000 0.00003 0.00003 0.00005 -0.01257 D41 -3.11399 0.00000 -0.00002 -0.00001 -0.00003 -3.11402 D42 3.13113 0.00000 -0.00002 -0.00001 -0.00002 3.13111 D43 0.02976 0.00000 -0.00007 -0.00004 -0.00011 0.02965 D44 3.09255 0.00000 0.00008 -0.00002 0.00007 3.09262 D45 -0.04743 -0.00001 -0.00042 -0.00007 -0.00049 -0.04791 D46 0.02550 0.00000 0.00020 -0.00003 0.00017 0.02567 D47 -3.11448 -0.00001 -0.00030 -0.00008 -0.00038 -3.11486 D48 -3.09379 0.00000 -0.00007 0.00005 -0.00002 -3.09381 D49 0.04909 0.00000 -0.00009 0.00003 -0.00006 0.04903 D50 -0.02882 0.00000 -0.00020 0.00006 -0.00013 -0.02895 D51 3.11406 0.00000 -0.00022 0.00005 -0.00017 3.11389 D52 -0.01021 0.00000 -0.00024 0.00001 -0.00024 -0.01044 D53 3.13415 0.00001 0.00033 0.00008 0.00041 3.13456 D54 3.12974 0.00001 0.00027 0.00006 0.00033 3.13007 D55 -0.00909 0.00002 0.00085 0.00013 0.00098 -0.00811 D56 -0.00198 0.00000 0.00028 -0.00002 0.00026 -0.00172 D57 3.13922 0.00000 -0.00010 -0.00006 -0.00016 3.13906 D58 3.13685 -0.00001 -0.00030 -0.00009 -0.00039 3.13646 D59 -0.00514 -0.00001 -0.00067 -0.00014 -0.00081 -0.00595 D60 -0.00126 0.00000 -0.00028 0.00005 -0.00022 -0.00149 D61 -3.12985 0.00000 -0.00012 0.00008 -0.00004 -3.12989 D62 3.14073 0.00000 0.00010 0.00010 0.00020 3.14093 D63 0.01214 0.00001 0.00026 0.00013 0.00039 0.01252 D64 0.01675 0.00000 0.00023 -0.00007 0.00016 0.01691 D65 -3.12613 0.00000 0.00026 -0.00006 0.00020 -3.12594 D66 -3.13782 0.00000 0.00008 -0.00011 -0.00003 -3.13785 D67 0.00248 0.00000 0.00010 -0.00009 0.00001 0.00249 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-3.203461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4225 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4942 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2292 -DE/DX = 0.0 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3922 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0854 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4021 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3997 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0879 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0874 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3962 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3969 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0898 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9741 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.2648 -DE/DX = 0.0 ! ! A2 A(2,1,26) 106.5563 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.9951 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.5789 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.5836 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.7799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8594 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0294 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1034 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2391 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.1906 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5697 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2314 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4209 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3475 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1217 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8622 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0159 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8268 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.129 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0431 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3222 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.9938 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6839 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.9236 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.736 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2996 -DE/DX = 0.0 ! ! A28 A(1,15,16) 118.7665 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.4714 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.6197 -DE/DX = 0.0 ! ! A31 A(15,16,17) 119.9949 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.0883 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.9168 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2356 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7856 -DE/DX = 0.0 ! ! A36 A(18,17,24) 119.9786 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.9224 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0628 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0148 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9384 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1242 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.9332 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2702 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7521 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9777 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.1305 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 80.3786 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -98.6196 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -158.9342 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 22.0675 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -39.3453 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 141.6564 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 55.537 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -128.8165 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -62.0335 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 113.6129 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 174.8976 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -9.4559 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -167.895 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -48.7039 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 73.6807 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 168.7707 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -10.9507 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -12.2422 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 168.0364 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.4895 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.6357 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2424 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.6324 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.9368 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -2.4013 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.2216 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 177.8835 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.2078 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.6082 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.6633 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.5207 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2912 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.9008 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.893 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.2835 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.7582 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.3658 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.6318 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.2441 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.7231 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -178.4186 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.4006 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 1.7051 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.1901 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -2.7175 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.4612 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.4464 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.2611 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 2.8126 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.6511 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.4226 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5847 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.5733 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.3211 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.5208 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1135 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.8638 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.7282 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.2946 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.0722 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.3273 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9505 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.6955 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.9595 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.1143 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.784 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 0.1422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150930 -0.078355 0.011643 2 6 0 0.032345 -0.251490 1.528225 3 6 0 1.243707 -0.034914 2.375721 4 6 0 1.051838 0.037370 3.763619 5 6 0 2.136071 0.248277 4.611105 6 6 0 3.423366 0.384881 4.082850 7 6 0 3.620065 0.303160 2.702828 8 6 0 2.536180 0.101622 1.847455 9 1 0 2.711082 0.014841 0.779807 10 1 0 4.621453 0.398708 2.289865 11 1 0 4.270571 0.548016 4.744836 12 1 0 1.979619 0.309654 5.685415 13 1 0 0.043957 -0.076901 4.152960 14 8 0 -1.041271 -0.581458 2.027611 15 6 0 0.754920 -1.329745 -0.588077 16 6 0 0.136828 -2.563373 -0.339186 17 6 0 0.637048 -3.724630 -0.926489 18 6 0 1.747587 -3.662953 -1.774333 19 6 0 2.356694 -2.434131 -2.035976 20 6 0 1.854780 -1.268790 -1.451655 21 1 0 2.320795 -0.307444 -1.666834 22 1 0 3.213658 -2.380877 -2.703347 23 1 0 2.136737 -4.570679 -2.229123 24 1 0 0.159232 -4.680597 -0.725583 25 1 0 -0.733050 -2.597015 0.313352 26 8 0 -1.166045 0.151585 -0.474289 27 1 0 -1.115721 0.066143 -1.443312 28 1 0 0.802254 0.784543 -0.200964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531031 0.000000 3 C 2.604787 1.494174 0.000000 4 C 3.860356 2.473822 1.402960 0.000000 5 C 5.020211 3.765579 2.423520 1.392220 0.000000 6 C 5.243868 4.293030 2.800255 2.418019 1.398157 7 C 4.407145 3.815635 2.422472 2.791364 2.418010 8 C 3.015297 2.548683 1.402923 2.424682 2.796311 9 H 2.674535 2.794046 2.168550 3.414196 3.881234 10 H 5.040185 4.697103 3.406548 3.878746 3.404102 11 H 6.306100 5.380368 3.887726 3.403496 2.159587 12 H 5.973805 4.624824 3.407986 2.151329 1.087376 13 H 4.142699 2.630562 2.144701 1.086494 2.166235 14 O 2.395534 1.229193 2.375082 2.788867 4.178326 15 C 1.513422 2.482635 3.271024 4.571041 5.606177 16 C 2.509701 2.973708 3.871564 4.943087 6.033882 17 C 3.796278 4.295810 4.988650 6.026758 6.978253 18 C 4.311423 5.048467 5.535296 6.696668 7.498164 19 C 3.822018 4.782264 5.143739 6.437877 7.171309 20 C 2.541945 3.638111 4.067513 5.435977 6.256011 21 H 2.752832 3.930462 4.192450 5.587393 6.305193 22 H 4.696071 5.706246 5.931373 7.234848 7.846965 23 H 5.398652 6.099304 6.524971 7.637020 8.367261 24 H 4.660923 4.971190 5.690039 6.573347 7.528740 25 H 2.686279 2.750133 3.837355 4.693629 5.899002 26 O 1.422472 2.368263 3.736877 4.784550 6.064203 27 H 1.934472 3.201402 4.490226 5.640148 6.874831 28 H 1.101825 2.157828 2.739653 4.042089 5.022217 6 7 8 9 10 6 C 0.000000 7 C 1.396363 0.000000 8 C 2.421637 1.395381 0.000000 9 H 3.399173 2.146483 1.085355 0.000000 10 H 2.156479 1.087404 2.152290 2.465187 0.000000 11 H 1.087472 2.157061 3.406200 4.293919 2.484411 12 H 2.158305 3.403959 3.883681 4.968596 4.303137 13 H 3.411533 3.877612 3.399764 4.301178 4.964957 14 O 5.009072 4.792340 3.646534 3.999092 5.752908 15 C 5.646070 4.658915 3.339688 2.739632 5.120564 16 C 6.248834 5.440937 4.200058 3.811314 5.983117 17 C 7.053023 6.188169 5.093297 4.603988 6.574370 18 C 7.314355 6.267471 5.283110 4.580187 6.424477 19 C 6.820898 5.616505 4.641475 3.748558 5.645087 20 C 5.985468 4.779852 3.636820 2.713002 4.943076 21 H 5.895238 4.599443 3.544566 2.498447 4.631105 22 H 7.331157 6.049458 5.227961 4.257277 5.885588 23 H 8.127361 7.090748 6.213569 5.514574 7.161695 24 H 7.709388 6.969161 5.927902 5.552051 7.402951 25 H 6.354259 5.750672 4.508212 4.347576 6.446058 26 O 6.471834 5.746642 4.370293 4.077201 6.418470 27 H 7.158448 6.298756 4.915973 4.425981 6.852911 28 H 5.037958 4.074776 2.769278 2.279907 4.575957 11 12 13 14 15 11 H 0.000000 12 H 2.487964 0.000000 13 H 4.313363 2.498925 0.000000 14 O 6.072453 4.826944 2.439141 0.000000 15 C 6.657759 6.598804 4.955050 3.260070 0.000000 16 C 7.253678 6.924303 5.135226 3.304184 1.402078 17 C 7.976335 7.860994 6.281600 4.628498 2.421548 18 C 8.160715 8.454779 7.134068 5.632771 2.799366 19 C 7.650852 8.203074 7.014857 5.611711 2.425235 20 C 6.894442 7.310598 6.009275 4.578736 1.399705 21 H 6.755956 7.385985 6.253570 5.002749 2.158885 22 H 8.072850 8.895681 7.897104 6.612434 3.409493 23 H 8.910128 9.299583 8.081136 6.643297 3.886657 24 H 8.612026 8.325702 6.708762 5.081754 3.406165 25 H 7.386846 6.683290 4.658037 2.663860 2.152348 26 O 7.546736 6.918247 4.788293 2.610062 2.428454 27 H 8.218122 7.775550 5.716956 3.531606 2.485805 28 H 6.045338 6.021725 4.502639 3.198608 2.149956 16 17 18 19 20 16 C 0.000000 17 C 1.394153 0.000000 18 C 2.421418 1.398549 0.000000 19 C 2.797071 2.419408 1.396235 0.000000 20 C 2.421754 2.791025 2.418186 1.396914 0.000000 21 H 3.409044 3.880758 3.405813 2.158785 1.089798 22 H 3.884513 3.406144 2.157811 1.087477 2.156391 23 H 3.405991 2.159102 1.087308 2.156508 3.403884 24 H 2.152310 1.087448 2.158321 3.404788 3.878465 25 H 1.087945 2.164692 3.412947 3.884893 3.402395 26 O 3.014420 4.298915 4.972933 4.640526 3.478231 27 H 3.114856 4.208238 4.713201 4.319756 3.256684 28 H 3.416203 4.570156 4.811378 4.017887 2.624541 21 22 23 24 25 21 H 0.000000 22 H 2.484087 0.000000 23 H 4.304094 2.485936 0.000000 24 H 4.968177 4.304623 2.486612 0.000000 25 H 4.299912 4.972292 4.312215 2.493364 0.000000 26 O 3.713614 5.528459 6.023918 5.016920 2.891827 27 H 3.463983 5.130216 5.718050 4.967109 3.213209 28 H 2.376379 4.700710 5.879853 5.527790 3.749215 26 27 28 26 O 0.000000 27 H 0.974083 0.000000 28 H 2.085556 2.395445 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.616927 1.130653 -0.971737 2 6 0 0.577681 1.335066 -0.036224 3 6 0 1.660493 0.305713 -0.013746 4 6 0 2.844538 0.633929 0.663460 5 6 0 3.897996 -0.274875 0.714229 6 6 0 3.779236 -1.522083 0.093575 7 6 0 2.598530 -1.856728 -0.572590 8 6 0 1.542779 -0.946484 -0.635307 9 1 0 0.623043 -1.233441 -1.135044 10 1 0 2.499373 -2.829954 -1.047400 11 1 0 4.601417 -2.232672 0.134532 12 1 0 4.815394 -0.011762 1.235323 13 1 0 2.913285 1.606303 1.143284 14 8 0 0.625774 2.323301 0.693156 15 6 0 -1.591883 0.165284 -0.333012 16 6 0 -2.087169 0.454233 0.946450 17 6 0 -3.030951 -0.386512 1.534739 18 6 0 -3.496090 -1.512627 0.848115 19 6 0 -3.015882 -1.795371 -0.432092 20 6 0 -2.073097 -0.952185 -1.025017 21 1 0 -1.708616 -1.164239 -2.029928 22 1 0 -3.383410 -2.664035 -0.973344 23 1 0 -4.230531 -2.167646 1.310483 24 1 0 -3.407626 -0.162987 2.530077 25 1 0 -1.725870 1.339157 1.466063 26 8 0 -1.202217 2.412230 -1.167749 27 1 0 -2.062883 2.254103 -1.595638 28 1 0 -0.257553 0.714839 -1.926707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8800366 0.3622266 0.3034147 ********************************************************************** 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) (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) (A) (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 -- -20.56851 -20.55055 -11.33449 -11.30244 -11.25398 Alpha occ. eigenvalues -- -11.25276 -11.25163 -11.25106 -11.24877 -11.24781 Alpha occ. eigenvalues -- -11.24661 -11.24563 -11.24524 -11.24450 -11.24256 Alpha occ. eigenvalues -- -11.24207 -1.38475 -1.35168 -1.16256 -1.15770 Alpha occ. eigenvalues -- -1.06147 -1.03178 -1.02202 -1.02114 -0.95575 Alpha occ. eigenvalues -- -0.86094 -0.83729 -0.83300 -0.81482 -0.75328 Alpha occ. eigenvalues -- -0.72530 -0.70234 -0.68383 -0.65866 -0.65008 Alpha occ. eigenvalues -- -0.63766 -0.62386 -0.60972 -0.60196 -0.59703 Alpha occ. eigenvalues -- -0.59260 -0.59042 -0.54756 -0.53509 -0.51819 Alpha occ. eigenvalues -- -0.50670 -0.50500 -0.49822 -0.49539 -0.48498 Alpha occ. eigenvalues -- -0.45149 -0.41305 -0.34669 -0.34210 -0.33930 Alpha occ. eigenvalues -- -0.33434 Alpha virt. eigenvalues -- 0.08242 0.12433 0.13201 0.13701 0.20895 Alpha virt. eigenvalues -- 0.22947 0.23839 0.23996 0.26523 0.29234 Alpha virt. eigenvalues -- 0.29717 0.30775 0.31027 0.32310 0.33016 Alpha virt. eigenvalues -- 0.33558 0.34312 0.35861 0.36888 0.41428 Alpha virt. eigenvalues -- 0.42405 0.42882 0.45203 0.46841 0.47101 Alpha virt. eigenvalues -- 0.47431 0.49444 0.50803 0.51872 0.53361 Alpha virt. eigenvalues -- 0.56191 0.59790 0.65583 0.70085 0.72019 Alpha virt. eigenvalues -- 0.72646 0.73650 0.74661 0.75504 0.76662 Alpha virt. eigenvalues -- 0.76772 0.77585 0.78910 0.79332 0.80753 Alpha virt. eigenvalues -- 0.81035 0.82233 0.82549 0.82768 0.83025 Alpha virt. eigenvalues -- 0.83361 0.83541 0.83618 0.85958 0.86908 Alpha virt. eigenvalues -- 0.87481 0.89180 0.90654 0.91479 0.93326 Alpha virt. eigenvalues -- 0.96829 0.97728 0.99526 1.01322 1.03726 Alpha virt. eigenvalues -- 1.05790 1.06615 1.08765 1.09345 1.09928 Alpha virt. eigenvalues -- 1.10279 1.10582 1.10951 1.11631 1.13187 Alpha virt. eigenvalues -- 1.13389 1.14059 1.16524 1.16753 1.18989 Alpha virt. eigenvalues -- 1.19418 1.19984 1.21537 1.23029 1.24859 Alpha virt. eigenvalues -- 1.25557 1.27564 1.29523 1.30661 1.30945 Alpha virt. eigenvalues -- 1.34072 1.34286 1.37384 1.38816 1.40066 Alpha virt. eigenvalues -- 1.41941 1.43257 1.45104 1.46696 1.47296 Alpha virt. eigenvalues -- 1.50221 1.54203 1.55591 1.59095 1.63237 Alpha virt. eigenvalues -- 1.64316 1.66499 1.67607 1.69058 1.69535 Alpha virt. eigenvalues -- 1.71117 1.72245 1.72822 1.75237 1.75409 Alpha virt. eigenvalues -- 1.76935 1.77550 1.78457 1.78714 1.81231 Alpha virt. eigenvalues -- 1.88590 1.91663 1.97616 2.01024 2.04813 Alpha virt. eigenvalues -- 2.06157 2.06526 2.09219 2.10593 2.12004 Alpha virt. eigenvalues -- 2.14949 2.15366 2.16738 2.19474 2.20095 Alpha virt. eigenvalues -- 2.23573 2.26231 2.27303 2.29500 2.29931 Alpha virt. eigenvalues -- 2.30928 2.35407 2.35851 2.37732 2.37829 Alpha virt. eigenvalues -- 2.39487 2.43794 2.44638 2.45031 2.45701 Alpha virt. eigenvalues -- 2.46338 2.47464 2.47744 2.50608 2.54567 Alpha virt. eigenvalues -- 2.57066 2.58727 2.61165 2.62563 2.62663 Alpha virt. eigenvalues -- 2.63687 2.66326 2.71596 2.72259 2.77339 Alpha virt. eigenvalues -- 2.81735 2.83726 2.88799 2.89514 2.92215 Alpha virt. eigenvalues -- 2.93280 2.94897 2.95624 2.98610 3.01056 Alpha virt. eigenvalues -- 3.03256 3.06174 3.09018 3.09747 3.10477 Alpha virt. eigenvalues -- 3.10763 3.11620 3.14787 3.21418 3.25032 Alpha virt. eigenvalues -- 3.29375 3.35679 3.38585 3.43562 3.53683 Alpha virt. eigenvalues -- 3.77397 3.79281 4.24153 4.47325 4.50425 Alpha virt. eigenvalues -- 4.51064 4.53396 4.54177 4.56934 4.60226 Alpha virt. eigenvalues -- 4.73393 4.74767 4.78088 4.80561 4.86915 Alpha virt. eigenvalues -- 5.01270 5.13185 5.15504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883844 0.322815 -0.099993 0.005728 -0.000023 -0.000009 2 C 0.322815 4.480201 0.342361 -0.033686 0.002826 -0.000039 3 C -0.099993 0.342361 5.020147 0.530146 -0.043079 -0.029569 4 C 0.005728 -0.033686 0.530146 4.911922 0.528074 -0.042208 5 C -0.000023 0.002826 -0.043079 0.528074 4.932499 0.539951 6 C -0.000009 -0.000039 -0.029569 -0.042208 0.539951 4.882259 7 C -0.000243 0.002204 -0.034067 -0.033765 -0.042690 0.549766 8 C -0.004444 -0.027078 0.531366 -0.048060 -0.033569 -0.044891 9 H 0.001000 -0.002695 -0.031186 0.002473 0.000102 0.002280 10 H 0.000005 -0.000069 0.001630 0.000248 0.002332 -0.028765 11 H 0.000000 0.000004 0.000199 0.002192 -0.029315 0.381232 12 H 0.000001 -0.000078 0.002048 -0.028334 0.382447 -0.030286 13 H 0.000332 -0.004006 -0.026812 0.375098 -0.027924 0.002111 14 O -0.068551 0.546109 -0.079105 0.001676 0.000719 -0.000005 15 C 0.315488 -0.045341 0.004881 -0.000054 -0.000006 0.000002 16 C -0.046587 -0.009121 0.001473 -0.000091 0.000000 0.000000 17 C 0.001589 0.000091 -0.000022 -0.000002 0.000000 0.000000 18 C 0.000134 0.000008 0.000005 0.000000 0.000000 0.000000 19 C 0.002833 -0.000158 0.000000 0.000000 0.000000 0.000000 20 C -0.035533 0.001489 -0.000056 0.000010 -0.000001 0.000001 21 H -0.002133 0.000052 0.000031 0.000000 0.000000 0.000000 22 H -0.000088 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000089 -0.000004 -0.000001 0.000000 0.000000 0.000000 25 H -0.003451 0.001306 0.000509 -0.000020 0.000000 0.000000 26 O 0.236220 -0.054332 0.001069 -0.000042 0.000000 0.000000 27 H -0.027020 0.007236 -0.000168 0.000003 0.000000 0.000000 28 H 0.424248 -0.057262 0.008605 -0.000247 -0.000025 0.000004 7 8 9 10 11 12 1 C -0.000243 -0.004444 0.001000 0.000005 0.000000 0.000001 2 C 0.002204 -0.027078 -0.002695 -0.000069 0.000004 -0.000078 3 C -0.034067 0.531366 -0.031186 0.001630 0.000199 0.002048 4 C -0.033765 -0.048060 0.002473 0.000248 0.002192 -0.028334 5 C -0.042690 -0.033569 0.000102 0.002332 -0.029315 0.382447 6 C 0.549766 -0.044891 0.002280 -0.028765 0.381232 -0.030286 7 C 4.903727 0.542365 -0.025556 0.382583 -0.029493 0.002413 8 C 0.542365 4.938317 0.370886 -0.029302 0.002536 0.000189 9 H -0.025556 0.370886 0.456632 -0.001093 -0.000100 0.000009 10 H 0.382583 -0.029302 -0.001093 0.466925 -0.001344 -0.000101 11 H -0.029493 0.002536 -0.000100 -0.001344 0.464183 -0.001356 12 H 0.002413 0.000189 0.000009 -0.000101 -0.001356 0.463829 13 H 0.000033 0.002647 -0.000093 0.000009 -0.000084 -0.001073 14 O -0.000048 0.002178 0.000004 0.000000 0.000000 0.000000 15 C 0.000045 -0.003772 0.000952 -0.000003 0.000000 0.000000 16 C 0.000008 -0.000209 -0.000110 0.000000 0.000000 0.000000 17 C 0.000000 0.000001 -0.000067 0.000000 0.000000 0.000000 18 C 0.000000 0.000021 -0.000020 0.000000 0.000000 0.000000 19 C -0.000002 -0.000141 0.000185 0.000000 0.000000 0.000000 20 C 0.000027 -0.003911 0.004490 -0.000006 0.000000 0.000000 21 H -0.000006 -0.000229 0.000307 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000001 -0.000056 -0.000001 0.000000 0.000000 0.000000 26 O 0.000000 0.000085 0.000044 0.000000 0.000000 0.000000 27 H 0.000000 0.000013 0.000007 0.000000 0.000000 0.000000 28 H -0.000001 -0.002181 -0.000374 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000332 -0.068551 0.315488 -0.046587 0.001589 0.000134 2 C -0.004006 0.546109 -0.045341 -0.009121 0.000091 0.000008 3 C -0.026812 -0.079105 0.004881 0.001473 -0.000022 0.000005 4 C 0.375098 0.001676 -0.000054 -0.000091 -0.000002 0.000000 5 C -0.027924 0.000719 -0.000006 0.000000 0.000000 0.000000 6 C 0.002111 -0.000005 0.000002 0.000000 0.000000 0.000000 7 C 0.000033 -0.000048 0.000045 0.000008 0.000000 0.000000 8 C 0.002647 0.002178 -0.003772 -0.000209 0.000001 0.000021 9 H -0.000093 0.000004 0.000952 -0.000110 -0.000067 -0.000020 10 H 0.000009 0.000000 -0.000003 0.000000 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001073 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.415533 0.009630 -0.000005 -0.000003 0.000000 0.000000 14 O 0.009630 8.140187 -0.005904 0.000634 0.000148 0.000000 15 C -0.000005 -0.005904 5.003721 0.530661 -0.042696 -0.031447 16 C -0.000003 0.000634 0.530661 4.945836 0.534428 -0.043300 17 C 0.000000 0.000148 -0.042696 0.534428 4.908801 0.541713 18 C 0.000000 0.000000 -0.031447 -0.043300 0.541713 4.895350 19 C 0.000000 0.000001 -0.041552 -0.033813 -0.041544 0.552121 20 C 0.000000 -0.000037 0.558807 -0.042887 -0.035201 -0.044518 21 H 0.000000 0.000000 -0.035691 0.002626 0.000098 0.002331 22 H 0.000000 0.000000 0.002173 0.000146 0.002423 -0.028931 23 H 0.000000 0.000000 0.000175 0.002396 -0.029593 0.382152 24 H 0.000000 0.000000 0.002104 -0.028812 0.382235 -0.029979 25 H -0.000001 0.006375 -0.026922 0.371505 -0.023771 0.002050 26 O -0.000004 0.000607 -0.057118 0.003724 0.000304 -0.000003 27 H 0.000000 -0.000071 0.001444 -0.000060 -0.000121 -0.000028 28 H -0.000012 0.002012 -0.067475 0.005816 0.000053 -0.000041 19 20 21 22 23 24 1 C 0.002833 -0.035533 -0.002133 -0.000088 0.000005 -0.000089 2 C -0.000158 0.001489 0.000052 0.000001 0.000000 -0.000004 3 C 0.000000 -0.000056 0.000031 0.000000 0.000000 -0.000001 4 C 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000027 -0.000006 0.000000 0.000000 0.000000 8 C -0.000141 -0.003911 -0.000229 -0.000002 0.000000 0.000000 9 H 0.000185 0.004490 0.000307 0.000001 0.000000 0.000000 10 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000037 0.000000 0.000000 0.000000 0.000000 15 C -0.041552 0.558807 -0.035691 0.002173 0.000175 0.002104 16 C -0.033813 -0.042887 0.002626 0.000146 0.002396 -0.028812 17 C -0.041544 -0.035201 0.000098 0.002423 -0.029593 0.382235 18 C 0.552121 -0.044518 0.002331 -0.028931 0.382152 -0.029979 19 C 4.896303 0.538582 -0.026407 0.381730 -0.030006 0.002433 20 C 0.538582 4.931299 0.379854 -0.029935 0.002548 0.000196 21 H -0.026407 0.379854 0.475509 -0.001380 -0.000102 0.000009 22 H 0.381730 -0.029935 -0.001380 0.468747 -0.001429 -0.000099 23 H -0.030006 0.002548 -0.000102 -0.001429 0.467207 -0.001418 24 H 0.002433 0.000196 0.000009 -0.000099 -0.001418 0.462936 25 H 0.000068 0.002450 -0.000094 0.000008 -0.000085 -0.000978 26 O -0.000014 -0.001065 -0.000004 0.000000 0.000000 0.000001 27 H -0.000066 0.001504 0.000044 0.000001 0.000000 0.000001 28 H 0.000398 -0.003070 0.002415 -0.000003 0.000000 0.000002 25 26 27 28 1 C -0.003451 0.236220 -0.027020 0.424248 2 C 0.001306 -0.054332 0.007236 -0.057262 3 C 0.000509 0.001069 -0.000168 0.008605 4 C -0.000020 -0.000042 0.000003 -0.000247 5 C 0.000000 0.000000 0.000000 -0.000025 6 C 0.000000 0.000000 0.000000 0.000004 7 C 0.000001 0.000000 0.000000 -0.000001 8 C -0.000056 0.000085 0.000013 -0.002181 9 H -0.000001 0.000044 0.000007 -0.000374 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H -0.000001 -0.000004 0.000000 -0.000012 14 O 0.006375 0.000607 -0.000071 0.002012 15 C -0.026922 -0.057118 0.001444 -0.067475 16 C 0.371505 0.003724 -0.000060 0.005816 17 C -0.023771 0.000304 -0.000121 0.000053 18 C 0.002050 -0.000003 -0.000028 -0.000041 19 C 0.000068 -0.000014 -0.000066 0.000398 20 C 0.002450 -0.001065 0.001504 -0.003070 21 H -0.000094 -0.000004 0.000044 0.002415 22 H 0.000008 0.000000 0.000001 -0.000003 23 H -0.000085 0.000000 0.000000 0.000000 24 H -0.000978 0.000001 0.000001 0.000002 25 H 0.411292 0.001690 -0.000095 0.000078 26 O 0.001690 8.369994 0.255223 -0.033710 27 H -0.000095 0.255223 0.324124 -0.001835 28 H 0.000078 -0.033710 -0.001835 0.541738 Mulliken charges: 1 1 C 0.093923 2 C 0.527167 3 C -0.100411 4 C -0.171060 5 C -0.212319 6 C -0.181833 7 C -0.217302 8 C -0.192759 9 H 0.221922 10 H 0.206951 11 H 0.211345 12 H 0.210291 13 H 0.254623 14 O -0.556558 15 C -0.062467 16 C -0.194261 17 C -0.198868 18 C -0.197620 19 C -0.200952 20 C -0.225036 21 H 0.202771 22 H 0.206637 23 H 0.208150 24 H 0.211463 25 H 0.258143 26 O -0.722673 27 H 0.439863 28 H 0.180869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274793 2 C 0.527167 3 C -0.100411 4 C 0.083563 5 C -0.002028 6 C 0.029511 7 C -0.010350 8 C 0.029163 14 O -0.556558 15 C -0.062467 16 C 0.063882 17 C 0.012595 18 C 0.010530 19 C 0.005685 20 C -0.022265 26 O -0.282810 Electronic spatial extent (au): = 3754.6931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7001 Y= -4.4899 Z= -1.5202 Tot= 4.7917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2012 YY= -100.5747 ZZ= -88.3389 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8371 YY= -11.5365 ZZ= 0.6993 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0747 YYY= -32.6175 ZZZ= -4.8493 XYY= -3.8896 XXY= -13.5323 XXZ= 21.7676 XZZ= -21.7001 YZZ= 7.5020 YYZ= -10.9336 XYZ= 6.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3224.4651 YYYY= -1219.2703 ZZZZ= -486.7836 XXXY= -15.6511 XXXZ= 53.4059 YYYX= -12.5928 YYYZ= 13.9733 ZZZX= 1.8641 ZZZY= -2.3952 XXYY= -658.7036 XXZZ= -620.1147 YYZZ= -271.4114 XXYZ= -13.2607 YYXZ= 4.6300 ZZXY= -1.1808 N-N= 1.008706563159D+03 E-N=-3.622457708140D+03 KE= 6.852719978550D+02 B after Tr= -0.030481 0.099166 -0.013317 Rot= 0.999987 -0.001776 -0.000421 0.004684 Ang= -0.58 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,1,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53103134 B2=1.49417372 B3=1.40296043 B4=1.39221972 B5=1.3981566 B6=1.39636335 B7=1.40292286 B8=1.08535495 B9=1.08740361 B10=1.08747184 B11=1.08737616 B12=1.08649353 B13=1.22919327 B14=1.51342163 B15=1.40207811 B16=1.39415303 B17=1.39854942 B18=1.39623478 B19=1.39691397 B20=1.0897978 B21=1.08747704 B22=1.08730798 B23=1.08744815 B24=1.08794525 B25=1.42247156 B26=0.97408334 B27=1.1018251 A1=118.85941675 A2=117.23908169 A3=120.23141916 A4=120.12169934 A5=119.826754 A6=119.56974908 A7=120.73596822 A8=119.68388015 A9=120.12896435 A10=120.01587369 A11=121.34752775 A12=121.10338346 A13=109.26475685 A14=118.76654934 A15=119.99485937 A16=120.2356059 A17=119.92241516 A18=119.93837708 A19=119.97765422 A20=120.1241939 A21=120.0628132 A22=119.78563812 A23=119.08829915 A24=106.55628396 A25=106.13053733 A26=108.99506688 D1=168.77070469 D2=-179.48953383 D3=-0.20778711 D4=-0.29121444 D5=0.2423816 D6=177.88349947 D7=179.4005806 D8=-179.90079199 D9=179.89304219 D10=179.66326416 D11=-12.24221807 D12=80.3785966 D13=55.53704238 D14=177.19011058 D15=-0.58474153 D16=-0.11345287 D17=-0.07222091 D18=-179.11433339 D19=-179.32728808 D20=179.86378546 D21=179.57332723 D22=-2.71747257 D23=-158.93423678 D24=-167.89495145 D25=-39.34534993 1\1\GINC-COMPUTE-0-14\FOpt\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\17-Ja n-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R-Benzoin (Confo rmer 2)\\0,1\C,0.1431500342,-0.092728195,0.0074008987\C,0.0245648617,- 0.2658639439,1.5239820931\C,1.2359274238,-0.0492879248,2.371478806\C,1 .044058417,0.0229966,3.7593762039\C,2.1282912304,0.2339035891,4.606862 5956\C,3.4155860502,0.3705073024,4.0786075843\C,3.612285403,0.28878675 44,2.6985852185\C,2.528400023,0.0872482726,1.8432127762\H,2.7033019466 ,0.0004674745,0.7755640658\H,4.6136737374,0.3843346492,2.2856220102\H, 4.262791023,0.5336421482,4.74059381\H,1.9718388707,0.2952801079,5.6811 728336\H,0.0361777225,-0.0912740616,4.1487178362\O,-1.0490507557,-0.59 58318899,2.0233684783\C,0.7471399602,-1.344118188,-0.592319276\C,0.129 0486006,-2.5777466977,-0.3434281246\C,0.6292678524,-3.7390036811,-0.93 07317882\C,1.7398070163,-3.6773260462,-1.7785755996\C,2.3489145888,-2. 4485044261,-2.0402184022\C,1.8470002582,-1.2831636104,-1.455897055\H,2 .3130157305,-0.321817244,-1.6710760309\H,3.2058779777,-2.3952506386,-2 .7075894323\H,2.1289568623,-4.5850525815,-2.2333651875\H,0.1514519111, -4.6949702339,-0.7298254733\H,-0.7408297693,-2.6113881733,0.3091090378 \O,-1.1738247478,0.1372114079,-0.4785317428\H,-1.1235010227,0.05176926 15,-1.4475547159\H,0.7944743706,0.7701698683,-0.2052069316\\Version=EM 64L-G09RevD.01\State=1-A\HF=-686.8546449\MP2=-688.9852276\RMSD=3.876e- 09\RMSF=1.477e-05\Dipole=1.4681376,-0.1281657,-0.6388187\PG=C01 [X(C14 H12O2)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 5 hours 41 minutes 9.8 seconds. File lengths (MBytes): RWF= 8908 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 13:07:48 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.chk" ----------------------- R-Benzoin (Conformer 2) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1509297593,-0.0783546497,0.0116434095 C,0,0.0323445869,-0.2514903985,1.5282246038 C,0,1.2437071489,-0.0349143795,2.3757213167 C,0,1.0518381422,0.0373701453,3.7636187146 C,0,2.1360709556,0.2482771344,4.6111051064 C,0,3.4233657754,0.3848808477,4.082850095 C,0,3.6200651282,0.3031602998,2.7028277292 C,0,2.5361797482,0.101621818,1.847455287 H,0,2.7110816718,0.0148410198,0.7798065765 H,0,4.6214534626,0.3987081945,2.2898645209 H,0,4.2705707481,0.5480156936,4.7448363207 H,0,1.9796185959,0.3096536532,5.6854153443 H,0,0.0439574477,-0.0769005162,4.1529603469 O,0,-1.0412710305,-0.5814583446,2.027610989 C,0,0.7549196854,-1.3297446426,-0.5880767653 C,0,0.1368283258,-2.5633731524,-0.3391856139 C,0,0.6370475776,-3.7246301358,-0.9264892775 C,0,1.7475867415,-3.6629525008,-1.7743330889 C,0,2.3566943139,-2.4341308808,-2.0359758915 C,0,1.8547799833,-1.2687900651,-1.4516545443 H,0,2.3207954557,-0.3074436987,-1.6668335202 H,0,3.2136577028,-2.3808770933,-2.7033469216 H,0,2.1367365875,-4.5706790362,-2.2291226767 H,0,0.1592316363,-4.6805966886,-0.7255829626 H,0,-0.7330500442,-2.597014628,0.3133515485 O,0,-1.1660450227,0.1515849533,-0.474289232 H,0,-1.1157212975,0.0661428068,-1.4433122052 H,0,0.8022540958,0.7845434137,-0.2009644209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5134 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4225 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4942 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2292 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3922 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3964 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3954 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4021 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3997 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3942 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0879 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3985 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0874 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3962 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3969 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0875 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0898 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9741 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.2648 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 106.5563 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.9951 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.5789 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 109.5836 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.7799 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8594 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.0294 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.1034 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.2391 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.1906 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.5697 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2314 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4209 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.3475 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1217 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.8622 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0159 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8268 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.129 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0431 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.3222 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.9938 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.6839 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.9236 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.736 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.2996 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 118.7665 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.4714 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.6197 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 119.9949 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.0883 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 120.9168 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2356 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7856 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 119.9786 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.9224 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.0628 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0148 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.9384 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.1242 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.9332 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.2702 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.7521 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9777 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 106.1305 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 80.3786 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -98.6196 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -158.9342 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 22.0675 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -39.3453 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 141.6564 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 55.537 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -128.8165 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -62.0335 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 113.6129 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 174.8976 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -9.4559 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -167.895 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -48.7039 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 73.6807 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 168.7707 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -10.9507 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -12.2422 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 168.0364 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -179.4895 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 0.6357 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.2424 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.6324 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.9368 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -2.4013 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.2216 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 177.8835 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.2078 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.6082 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.6633 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.5207 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2912 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.9008 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.893 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.2835 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.7582 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.3658 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.6318 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.2441 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.7231 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -178.4186 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.4006 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 1.7051 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 177.1901 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -2.7175 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 1.4612 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) -178.4464 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -177.2611 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 2.8126 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -1.6511 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 178.4226 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.5847 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.5733 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) 179.3211 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) -0.5208 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.1135 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.8638 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) 179.7282 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) -0.2946 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.0722 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.3273 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9505 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.6955 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.9595 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.1143 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.784 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 0.1422 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 0.150930 -0.078355 0.011643 2 6 0 0.032345 -0.251490 1.528225 3 6 0 1.243707 -0.034914 2.375721 4 6 0 1.051838 0.037370 3.763619 5 6 0 2.136071 0.248277 4.611105 6 6 0 3.423366 0.384881 4.082850 7 6 0 3.620065 0.303160 2.702828 8 6 0 2.536180 0.101622 1.847455 9 1 0 2.711082 0.014841 0.779807 10 1 0 4.621453 0.398708 2.289865 11 1 0 4.270571 0.548016 4.744836 12 1 0 1.979619 0.309654 5.685415 13 1 0 0.043957 -0.076901 4.152960 14 8 0 -1.041271 -0.581458 2.027611 15 6 0 0.754920 -1.329745 -0.588077 16 6 0 0.136828 -2.563373 -0.339186 17 6 0 0.637048 -3.724630 -0.926489 18 6 0 1.747587 -3.662953 -1.774333 19 6 0 2.356694 -2.434131 -2.035976 20 6 0 1.854780 -1.268790 -1.451655 21 1 0 2.320795 -0.307444 -1.666834 22 1 0 3.213658 -2.380877 -2.703347 23 1 0 2.136737 -4.570679 -2.229123 24 1 0 0.159232 -4.680597 -0.725583 25 1 0 -0.733050 -2.597015 0.313352 26 8 0 -1.166045 0.151585 -0.474289 27 1 0 -1.115721 0.066143 -1.443312 28 1 0 0.802254 0.784543 -0.200964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531031 0.000000 3 C 2.604787 1.494174 0.000000 4 C 3.860356 2.473822 1.402960 0.000000 5 C 5.020211 3.765579 2.423520 1.392220 0.000000 6 C 5.243868 4.293030 2.800255 2.418019 1.398157 7 C 4.407145 3.815635 2.422472 2.791364 2.418010 8 C 3.015297 2.548683 1.402923 2.424682 2.796311 9 H 2.674535 2.794046 2.168550 3.414196 3.881234 10 H 5.040185 4.697103 3.406548 3.878746 3.404102 11 H 6.306100 5.380368 3.887726 3.403496 2.159587 12 H 5.973805 4.624824 3.407986 2.151329 1.087376 13 H 4.142699 2.630562 2.144701 1.086494 2.166235 14 O 2.395534 1.229193 2.375082 2.788867 4.178326 15 C 1.513422 2.482635 3.271024 4.571041 5.606177 16 C 2.509701 2.973708 3.871564 4.943087 6.033882 17 C 3.796278 4.295810 4.988650 6.026758 6.978253 18 C 4.311423 5.048467 5.535296 6.696668 7.498164 19 C 3.822018 4.782264 5.143739 6.437877 7.171309 20 C 2.541945 3.638111 4.067513 5.435977 6.256011 21 H 2.752832 3.930462 4.192450 5.587393 6.305193 22 H 4.696071 5.706246 5.931373 7.234848 7.846965 23 H 5.398652 6.099304 6.524971 7.637020 8.367261 24 H 4.660923 4.971190 5.690039 6.573347 7.528740 25 H 2.686279 2.750133 3.837355 4.693629 5.899002 26 O 1.422472 2.368263 3.736877 4.784550 6.064203 27 H 1.934472 3.201402 4.490226 5.640148 6.874831 28 H 1.101825 2.157828 2.739653 4.042089 5.022217 6 7 8 9 10 6 C 0.000000 7 C 1.396363 0.000000 8 C 2.421637 1.395381 0.000000 9 H 3.399173 2.146483 1.085355 0.000000 10 H 2.156479 1.087404 2.152290 2.465187 0.000000 11 H 1.087472 2.157061 3.406200 4.293919 2.484411 12 H 2.158305 3.403959 3.883681 4.968596 4.303137 13 H 3.411533 3.877612 3.399764 4.301178 4.964957 14 O 5.009072 4.792340 3.646534 3.999092 5.752908 15 C 5.646070 4.658915 3.339688 2.739632 5.120564 16 C 6.248834 5.440937 4.200058 3.811314 5.983117 17 C 7.053023 6.188169 5.093297 4.603988 6.574370 18 C 7.314355 6.267471 5.283110 4.580187 6.424477 19 C 6.820898 5.616505 4.641475 3.748558 5.645087 20 C 5.985468 4.779852 3.636820 2.713002 4.943076 21 H 5.895238 4.599443 3.544566 2.498447 4.631105 22 H 7.331157 6.049458 5.227961 4.257277 5.885588 23 H 8.127361 7.090748 6.213569 5.514574 7.161695 24 H 7.709388 6.969161 5.927902 5.552051 7.402951 25 H 6.354259 5.750672 4.508212 4.347576 6.446058 26 O 6.471834 5.746642 4.370293 4.077201 6.418470 27 H 7.158448 6.298756 4.915973 4.425981 6.852911 28 H 5.037958 4.074776 2.769278 2.279907 4.575957 11 12 13 14 15 11 H 0.000000 12 H 2.487964 0.000000 13 H 4.313363 2.498925 0.000000 14 O 6.072453 4.826944 2.439141 0.000000 15 C 6.657759 6.598804 4.955050 3.260070 0.000000 16 C 7.253678 6.924303 5.135226 3.304184 1.402078 17 C 7.976335 7.860994 6.281600 4.628498 2.421548 18 C 8.160715 8.454779 7.134068 5.632771 2.799366 19 C 7.650852 8.203074 7.014857 5.611711 2.425235 20 C 6.894442 7.310598 6.009275 4.578736 1.399705 21 H 6.755956 7.385985 6.253570 5.002749 2.158885 22 H 8.072850 8.895681 7.897104 6.612434 3.409493 23 H 8.910128 9.299583 8.081136 6.643297 3.886657 24 H 8.612026 8.325702 6.708762 5.081754 3.406165 25 H 7.386846 6.683290 4.658037 2.663860 2.152348 26 O 7.546736 6.918247 4.788293 2.610062 2.428454 27 H 8.218122 7.775550 5.716956 3.531606 2.485805 28 H 6.045338 6.021725 4.502639 3.198608 2.149956 16 17 18 19 20 16 C 0.000000 17 C 1.394153 0.000000 18 C 2.421418 1.398549 0.000000 19 C 2.797071 2.419408 1.396235 0.000000 20 C 2.421754 2.791025 2.418186 1.396914 0.000000 21 H 3.409044 3.880758 3.405813 2.158785 1.089798 22 H 3.884513 3.406144 2.157811 1.087477 2.156391 23 H 3.405991 2.159102 1.087308 2.156508 3.403884 24 H 2.152310 1.087448 2.158321 3.404788 3.878465 25 H 1.087945 2.164692 3.412947 3.884893 3.402395 26 O 3.014420 4.298915 4.972933 4.640526 3.478231 27 H 3.114856 4.208238 4.713201 4.319756 3.256684 28 H 3.416203 4.570156 4.811378 4.017887 2.624541 21 22 23 24 25 21 H 0.000000 22 H 2.484087 0.000000 23 H 4.304094 2.485936 0.000000 24 H 4.968177 4.304623 2.486612 0.000000 25 H 4.299912 4.972292 4.312215 2.493364 0.000000 26 O 3.713614 5.528459 6.023918 5.016920 2.891827 27 H 3.463983 5.130216 5.718050 4.967109 3.213209 28 H 2.376379 4.700710 5.879853 5.527790 3.749215 26 27 28 26 O 0.000000 27 H 0.974083 0.000000 28 H 2.085556 2.395445 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.616927 1.130653 -0.971737 2 6 0 0.577681 1.335066 -0.036224 3 6 0 1.660493 0.305713 -0.013746 4 6 0 2.844538 0.633929 0.663460 5 6 0 3.897996 -0.274875 0.714229 6 6 0 3.779236 -1.522083 0.093575 7 6 0 2.598530 -1.856728 -0.572590 8 6 0 1.542779 -0.946484 -0.635307 9 1 0 0.623043 -1.233441 -1.135044 10 1 0 2.499373 -2.829954 -1.047400 11 1 0 4.601417 -2.232672 0.134532 12 1 0 4.815394 -0.011762 1.235323 13 1 0 2.913285 1.606303 1.143284 14 8 0 0.625774 2.323301 0.693156 15 6 0 -1.591883 0.165284 -0.333012 16 6 0 -2.087169 0.454233 0.946450 17 6 0 -3.030951 -0.386512 1.534739 18 6 0 -3.496090 -1.512627 0.848115 19 6 0 -3.015882 -1.795371 -0.432092 20 6 0 -2.073097 -0.952185 -1.025017 21 1 0 -1.708616 -1.164239 -2.029928 22 1 0 -3.383410 -2.664035 -0.973344 23 1 0 -4.230531 -2.167646 1.310483 24 1 0 -3.407626 -0.162987 2.530077 25 1 0 -1.725870 1.339157 1.466063 26 8 0 -1.202217 2.412230 -1.167749 27 1 0 -2.062883 2.254103 -1.595638 28 1 0 -0.257553 0.714839 -1.926707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8800366 0.3622266 0.3034147 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7065631592 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200544/Gau-10486.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(RHF) = -686.854644949 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10745346D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Permanent disk used for amplitudes= 168829024 words. Estimated scratch disk usage= 1199002288 words. Actual scratch disk usage= 1185521840 words. GetIJB would need an additional 204790070 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056834264D+00 E2= -0.2893682866D+00 alpha-beta T2 = 0.5407714427D+00 E2= -0.1551846028D+01 beta-beta T2 = 0.1056834264D+00 E2= -0.2893682866D+00 ANorm= 0.1323683609D+01 E2 = -0.2130582601D+01 EUMP2 = -0.68898522754996D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. G2DrvN: will do 4 centers at a time, making 8 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. 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=1111111111111111111111111111 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: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 87. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 5.44D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 2.59D+00 1.79D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 6.01D-02 3.51D-02. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 7.38D-04 2.84D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 5.11D-06 1.97D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 3.13D-08 1.45D-05. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 1.94D-10 9.25D-07. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 15 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 1.05D-12 5.88D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.15D-09 XBig12= 5.78D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 606 with 87 vectors. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 271351808 In DefCFB: NBatch= 1 ICI= 56 ICA=208 LFMax= 16 Large arrays: LIAPS= 3247276032 LIARS= 322882560 words. Semi-Direct transformation. ModeAB= 4 MOrb= 56 LenV= 31887010 LASXX= 438711658 LTotXX= 438711658 LenRXX= 883396570 LTotAB= 444684912 MaxLAS= 441080640 LenRXY= 0 NonZer= 1322108228 LenScr= 2006717440 LnRSAI= 441080640 LnScr1= 673346048 LExtra= 0 Total= 4004540698 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 16893527 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 56. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056834264D+00 E2= -0.2893682866D+00 alpha-beta T2 = 0.5407714427D+00 E2= -0.1551846028D+01 beta-beta T2 = 0.1056834264D+00 E2= -0.2893682866D+00 ANorm= 0.1871971311D+01 E2 = -0.2130582601D+01 EUMP2 = -0.68898522754996D+03 IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=7.74D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=7.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.02D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.30D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=2.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.33D-06 Max=6.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.31D-07 Max=9.00D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.64D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=6.33D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.06D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.91D-09 Max=7.79D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.07D-10 Max=1.54D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=6.97D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.94D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.64D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.39D-11 Max=3.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 8 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. 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. Would need an additional 1199386118 words for in-memory AO integral storage. DD1Dir will call FoFJK 114 times, MxPair= 28 NAB= 1596 NAA= 0 NBB= 0 NumPrc= 8. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 28 IRICut= 35 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 28 NMatS0= 0 NMatT0= 14 NMatD0= 28 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.67% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** 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) (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) (A) (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 -- -20.56851 -20.55055 -11.33449 -11.30244 -11.25398 Alpha occ. eigenvalues -- -11.25276 -11.25163 -11.25106 -11.24877 -11.24781 Alpha occ. eigenvalues -- -11.24661 -11.24563 -11.24524 -11.24450 -11.24256 Alpha occ. eigenvalues -- -11.24207 -1.38475 -1.35168 -1.16256 -1.15770 Alpha occ. eigenvalues -- -1.06147 -1.03178 -1.02202 -1.02114 -0.95575 Alpha occ. eigenvalues -- -0.86094 -0.83729 -0.83300 -0.81482 -0.75328 Alpha occ. eigenvalues -- -0.72530 -0.70234 -0.68383 -0.65866 -0.65008 Alpha occ. eigenvalues -- -0.63766 -0.62386 -0.60972 -0.60196 -0.59703 Alpha occ. eigenvalues -- -0.59260 -0.59042 -0.54756 -0.53509 -0.51819 Alpha occ. eigenvalues -- -0.50670 -0.50500 -0.49822 -0.49539 -0.48498 Alpha occ. eigenvalues -- -0.45149 -0.41305 -0.34669 -0.34210 -0.33930 Alpha occ. eigenvalues -- -0.33434 Alpha virt. eigenvalues -- 0.08242 0.12433 0.13201 0.13701 0.20895 Alpha virt. eigenvalues -- 0.22947 0.23839 0.23996 0.26523 0.29234 Alpha virt. eigenvalues -- 0.29717 0.30775 0.31027 0.32310 0.33016 Alpha virt. eigenvalues -- 0.33558 0.34312 0.35861 0.36888 0.41428 Alpha virt. eigenvalues -- 0.42405 0.42882 0.45203 0.46841 0.47101 Alpha virt. eigenvalues -- 0.47431 0.49444 0.50803 0.51872 0.53361 Alpha virt. eigenvalues -- 0.56191 0.59790 0.65583 0.70085 0.72019 Alpha virt. eigenvalues -- 0.72646 0.73650 0.74661 0.75504 0.76662 Alpha virt. eigenvalues -- 0.76772 0.77585 0.78910 0.79332 0.80753 Alpha virt. eigenvalues -- 0.81035 0.82233 0.82549 0.82768 0.83025 Alpha virt. eigenvalues -- 0.83361 0.83541 0.83618 0.85958 0.86908 Alpha virt. eigenvalues -- 0.87481 0.89180 0.90654 0.91479 0.93326 Alpha virt. eigenvalues -- 0.96829 0.97728 0.99526 1.01322 1.03726 Alpha virt. eigenvalues -- 1.05790 1.06615 1.08765 1.09345 1.09928 Alpha virt. eigenvalues -- 1.10279 1.10582 1.10951 1.11631 1.13187 Alpha virt. eigenvalues -- 1.13389 1.14059 1.16524 1.16753 1.18989 Alpha virt. eigenvalues -- 1.19418 1.19984 1.21537 1.23029 1.24859 Alpha virt. eigenvalues -- 1.25557 1.27564 1.29523 1.30661 1.30945 Alpha virt. eigenvalues -- 1.34072 1.34286 1.37384 1.38816 1.40066 Alpha virt. eigenvalues -- 1.41941 1.43257 1.45104 1.46696 1.47296 Alpha virt. eigenvalues -- 1.50221 1.54203 1.55591 1.59095 1.63237 Alpha virt. eigenvalues -- 1.64316 1.66499 1.67607 1.69058 1.69535 Alpha virt. eigenvalues -- 1.71117 1.72245 1.72822 1.75237 1.75409 Alpha virt. eigenvalues -- 1.76935 1.77550 1.78457 1.78714 1.81231 Alpha virt. eigenvalues -- 1.88590 1.91663 1.97616 2.01024 2.04813 Alpha virt. eigenvalues -- 2.06157 2.06526 2.09219 2.10593 2.12004 Alpha virt. eigenvalues -- 2.14949 2.15366 2.16738 2.19474 2.20095 Alpha virt. eigenvalues -- 2.23573 2.26231 2.27303 2.29500 2.29931 Alpha virt. eigenvalues -- 2.30928 2.35407 2.35851 2.37732 2.37829 Alpha virt. eigenvalues -- 2.39487 2.43794 2.44638 2.45031 2.45701 Alpha virt. eigenvalues -- 2.46338 2.47464 2.47744 2.50608 2.54567 Alpha virt. eigenvalues -- 2.57066 2.58727 2.61165 2.62563 2.62663 Alpha virt. eigenvalues -- 2.63687 2.66326 2.71596 2.72259 2.77339 Alpha virt. eigenvalues -- 2.81735 2.83726 2.88799 2.89514 2.92215 Alpha virt. eigenvalues -- 2.93280 2.94897 2.95624 2.98610 3.01056 Alpha virt. eigenvalues -- 3.03256 3.06174 3.09018 3.09747 3.10477 Alpha virt. eigenvalues -- 3.10763 3.11620 3.14787 3.21418 3.25032 Alpha virt. eigenvalues -- 3.29375 3.35679 3.38585 3.43562 3.53683 Alpha virt. eigenvalues -- 3.77397 3.79281 4.24153 4.47325 4.50425 Alpha virt. eigenvalues -- 4.51064 4.53396 4.54177 4.56934 4.60226 Alpha virt. eigenvalues -- 4.73393 4.74767 4.78088 4.80561 4.86915 Alpha virt. eigenvalues -- 5.01270 5.13185 5.15504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883844 0.322815 -0.099993 0.005728 -0.000023 -0.000009 2 C 0.322815 4.480201 0.342361 -0.033686 0.002826 -0.000039 3 C -0.099993 0.342361 5.020147 0.530146 -0.043079 -0.029569 4 C 0.005728 -0.033686 0.530146 4.911922 0.528074 -0.042208 5 C -0.000023 0.002826 -0.043079 0.528074 4.932499 0.539951 6 C -0.000009 -0.000039 -0.029569 -0.042208 0.539951 4.882259 7 C -0.000243 0.002204 -0.034067 -0.033765 -0.042690 0.549766 8 C -0.004444 -0.027078 0.531366 -0.048060 -0.033569 -0.044891 9 H 0.001000 -0.002695 -0.031186 0.002473 0.000102 0.002280 10 H 0.000005 -0.000069 0.001630 0.000248 0.002332 -0.028765 11 H 0.000000 0.000004 0.000199 0.002192 -0.029315 0.381232 12 H 0.000001 -0.000078 0.002048 -0.028334 0.382447 -0.030286 13 H 0.000332 -0.004006 -0.026812 0.375098 -0.027924 0.002111 14 O -0.068551 0.546109 -0.079105 0.001676 0.000719 -0.000005 15 C 0.315488 -0.045341 0.004881 -0.000054 -0.000006 0.000002 16 C -0.046587 -0.009121 0.001473 -0.000091 0.000000 0.000000 17 C 0.001589 0.000091 -0.000022 -0.000002 0.000000 0.000000 18 C 0.000134 0.000008 0.000005 0.000000 0.000000 0.000000 19 C 0.002833 -0.000158 0.000000 0.000000 0.000000 0.000000 20 C -0.035533 0.001489 -0.000056 0.000010 -0.000001 0.000001 21 H -0.002133 0.000052 0.000031 0.000000 0.000000 0.000000 22 H -0.000088 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000089 -0.000004 -0.000001 0.000000 0.000000 0.000000 25 H -0.003451 0.001306 0.000509 -0.000020 0.000000 0.000000 26 O 0.236220 -0.054332 0.001069 -0.000042 0.000000 0.000000 27 H -0.027020 0.007236 -0.000168 0.000003 0.000000 0.000000 28 H 0.424248 -0.057262 0.008605 -0.000247 -0.000025 0.000004 7 8 9 10 11 12 1 C -0.000243 -0.004444 0.001000 0.000005 0.000000 0.000001 2 C 0.002204 -0.027078 -0.002695 -0.000069 0.000004 -0.000078 3 C -0.034067 0.531366 -0.031186 0.001630 0.000199 0.002048 4 C -0.033765 -0.048060 0.002473 0.000248 0.002192 -0.028334 5 C -0.042690 -0.033569 0.000102 0.002332 -0.029315 0.382447 6 C 0.549766 -0.044891 0.002280 -0.028765 0.381232 -0.030286 7 C 4.903727 0.542365 -0.025556 0.382583 -0.029493 0.002413 8 C 0.542365 4.938317 0.370886 -0.029302 0.002536 0.000189 9 H -0.025556 0.370886 0.456632 -0.001093 -0.000100 0.000009 10 H 0.382583 -0.029302 -0.001093 0.466925 -0.001344 -0.000101 11 H -0.029493 0.002536 -0.000100 -0.001344 0.464183 -0.001356 12 H 0.002413 0.000189 0.000009 -0.000101 -0.001356 0.463829 13 H 0.000033 0.002647 -0.000093 0.000009 -0.000084 -0.001073 14 O -0.000048 0.002178 0.000004 0.000000 0.000000 0.000000 15 C 0.000045 -0.003772 0.000952 -0.000003 0.000000 0.000000 16 C 0.000008 -0.000209 -0.000110 0.000000 0.000000 0.000000 17 C 0.000000 0.000001 -0.000067 0.000000 0.000000 0.000000 18 C 0.000000 0.000021 -0.000020 0.000000 0.000000 0.000000 19 C -0.000002 -0.000141 0.000185 0.000000 0.000000 0.000000 20 C 0.000027 -0.003911 0.004490 -0.000006 0.000000 0.000000 21 H -0.000006 -0.000229 0.000307 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000001 -0.000056 -0.000001 0.000000 0.000000 0.000000 26 O 0.000000 0.000085 0.000044 0.000000 0.000000 0.000000 27 H 0.000000 0.000013 0.000007 0.000000 0.000000 0.000000 28 H -0.000001 -0.002181 -0.000374 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000332 -0.068551 0.315488 -0.046587 0.001589 0.000134 2 C -0.004006 0.546109 -0.045341 -0.009121 0.000091 0.000008 3 C -0.026812 -0.079105 0.004881 0.001473 -0.000022 0.000005 4 C 0.375098 0.001676 -0.000054 -0.000091 -0.000002 0.000000 5 C -0.027924 0.000719 -0.000006 0.000000 0.000000 0.000000 6 C 0.002111 -0.000005 0.000002 0.000000 0.000000 0.000000 7 C 0.000033 -0.000048 0.000045 0.000008 0.000000 0.000000 8 C 0.002647 0.002178 -0.003772 -0.000209 0.000001 0.000021 9 H -0.000093 0.000004 0.000952 -0.000110 -0.000067 -0.000020 10 H 0.000009 0.000000 -0.000003 0.000000 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001073 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.415533 0.009630 -0.000005 -0.000003 0.000000 0.000000 14 O 0.009630 8.140187 -0.005904 0.000634 0.000148 0.000000 15 C -0.000005 -0.005904 5.003721 0.530661 -0.042696 -0.031447 16 C -0.000003 0.000634 0.530661 4.945837 0.534428 -0.043300 17 C 0.000000 0.000148 -0.042696 0.534428 4.908801 0.541713 18 C 0.000000 0.000000 -0.031447 -0.043300 0.541713 4.895351 19 C 0.000000 0.000001 -0.041552 -0.033813 -0.041544 0.552121 20 C 0.000000 -0.000037 0.558807 -0.042887 -0.035201 -0.044518 21 H 0.000000 0.000000 -0.035691 0.002626 0.000098 0.002331 22 H 0.000000 0.000000 0.002173 0.000146 0.002423 -0.028931 23 H 0.000000 0.000000 0.000175 0.002396 -0.029593 0.382152 24 H 0.000000 0.000000 0.002104 -0.028812 0.382235 -0.029979 25 H -0.000001 0.006375 -0.026922 0.371505 -0.023771 0.002050 26 O -0.000004 0.000607 -0.057118 0.003724 0.000304 -0.000003 27 H 0.000000 -0.000071 0.001444 -0.000060 -0.000121 -0.000028 28 H -0.000012 0.002012 -0.067475 0.005816 0.000053 -0.000041 19 20 21 22 23 24 1 C 0.002833 -0.035533 -0.002133 -0.000088 0.000005 -0.000089 2 C -0.000158 0.001489 0.000052 0.000001 0.000000 -0.000004 3 C 0.000000 -0.000056 0.000031 0.000000 0.000000 -0.000001 4 C 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000027 -0.000006 0.000000 0.000000 0.000000 8 C -0.000141 -0.003911 -0.000229 -0.000002 0.000000 0.000000 9 H 0.000185 0.004490 0.000307 0.000001 0.000000 0.000000 10 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000037 0.000000 0.000000 0.000000 0.000000 15 C -0.041552 0.558807 -0.035691 0.002173 0.000175 0.002104 16 C -0.033813 -0.042887 0.002626 0.000146 0.002396 -0.028812 17 C -0.041544 -0.035201 0.000098 0.002423 -0.029593 0.382235 18 C 0.552121 -0.044518 0.002331 -0.028931 0.382152 -0.029979 19 C 4.896303 0.538582 -0.026407 0.381730 -0.030006 0.002433 20 C 0.538582 4.931298 0.379854 -0.029935 0.002548 0.000196 21 H -0.026407 0.379854 0.475509 -0.001380 -0.000102 0.000009 22 H 0.381730 -0.029935 -0.001380 0.468747 -0.001429 -0.000099 23 H -0.030006 0.002548 -0.000102 -0.001429 0.467207 -0.001418 24 H 0.002433 0.000196 0.000009 -0.000099 -0.001418 0.462936 25 H 0.000068 0.002450 -0.000094 0.000008 -0.000085 -0.000978 26 O -0.000014 -0.001065 -0.000004 0.000000 0.000000 0.000001 27 H -0.000066 0.001504 0.000044 0.000001 0.000000 0.000001 28 H 0.000398 -0.003070 0.002415 -0.000003 0.000000 0.000002 25 26 27 28 1 C -0.003451 0.236220 -0.027020 0.424248 2 C 0.001306 -0.054332 0.007236 -0.057262 3 C 0.000509 0.001069 -0.000168 0.008605 4 C -0.000020 -0.000042 0.000003 -0.000247 5 C 0.000000 0.000000 0.000000 -0.000025 6 C 0.000000 0.000000 0.000000 0.000004 7 C 0.000001 0.000000 0.000000 -0.000001 8 C -0.000056 0.000085 0.000013 -0.002181 9 H -0.000001 0.000044 0.000007 -0.000374 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H -0.000001 -0.000004 0.000000 -0.000012 14 O 0.006375 0.000607 -0.000071 0.002012 15 C -0.026922 -0.057118 0.001444 -0.067475 16 C 0.371505 0.003724 -0.000060 0.005816 17 C -0.023771 0.000304 -0.000121 0.000053 18 C 0.002050 -0.000003 -0.000028 -0.000041 19 C 0.000068 -0.000014 -0.000066 0.000398 20 C 0.002450 -0.001065 0.001504 -0.003070 21 H -0.000094 -0.000004 0.000044 0.002415 22 H 0.000008 0.000000 0.000001 -0.000003 23 H -0.000085 0.000000 0.000000 0.000000 24 H -0.000978 0.000001 0.000001 0.000002 25 H 0.411292 0.001690 -0.000095 0.000078 26 O 0.001690 8.369994 0.255223 -0.033710 27 H -0.000095 0.255223 0.324124 -0.001835 28 H 0.000078 -0.033710 -0.001835 0.541738 Mulliken charges: 1 1 C 0.093923 2 C 0.527167 3 C -0.100411 4 C -0.171060 5 C -0.212319 6 C -0.181834 7 C -0.217302 8 C -0.192760 9 H 0.221922 10 H 0.206951 11 H 0.211345 12 H 0.210291 13 H 0.254623 14 O -0.556558 15 C -0.062467 16 C -0.194261 17 C -0.198868 18 C -0.197620 19 C -0.200952 20 C -0.225036 21 H 0.202771 22 H 0.206637 23 H 0.208150 24 H 0.211463 25 H 0.258143 26 O -0.722673 27 H 0.439863 28 H 0.180869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274793 2 C 0.527167 3 C -0.100411 4 C 0.083563 5 C -0.002028 6 C 0.029511 7 C -0.010350 8 C 0.029163 14 O -0.556558 15 C -0.062467 16 C 0.063882 17 C 0.012595 18 C 0.010530 19 C 0.005685 20 C -0.022264 26 O -0.282810 APT charges: 1 1 C 0.389252 2 C 0.821667 3 C -0.226048 4 C -0.035983 5 C -0.022091 6 C -0.025866 7 C -0.036476 8 C -0.048458 9 H 0.057277 10 H 0.031148 11 H 0.034386 12 H 0.029204 13 H 0.084448 14 O -0.569484 15 C -0.084520 16 C -0.085303 17 C -0.001574 18 C -0.032291 19 C -0.020152 20 C -0.066316 21 H 0.036756 22 H 0.029895 23 H 0.033758 24 H 0.030380 25 H 0.084681 26 O -0.625093 27 H 0.274451 28 H -0.057644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.331607 2 C 0.821667 3 C -0.226048 4 C 0.048465 5 C 0.007113 6 C 0.008520 7 C -0.005328 8 C 0.008819 14 O -0.569484 15 C -0.084520 16 C -0.000622 17 C 0.028807 18 C 0.001466 19 C 0.009742 20 C -0.029560 26 O -0.350642 Electronic spatial extent (au): = 3754.6931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7001 Y= -4.4899 Z= -1.5202 Tot= 4.7917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2012 YY= -100.5748 ZZ= -88.3389 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8371 YY= -11.5365 ZZ= 0.6993 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0747 YYY= -32.6175 ZZZ= -4.8493 XYY= -3.8896 XXY= -13.5323 XXZ= 21.7676 XZZ= -21.7001 YZZ= 7.5020 YYZ= -10.9336 XYZ= 6.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3224.4652 YYYY= -1219.2703 ZZZZ= -486.7836 XXXY= -15.6511 XXXZ= 53.4059 YYYX= -12.5928 YYYZ= 13.9733 ZZZX= 1.8641 ZZZY= -2.3952 XXYY= -658.7036 XXZZ= -620.1147 YYZZ= -271.4114 XXYZ= -13.2607 YYXZ= 4.6300 ZZXY= -1.1808 N-N= 1.008706563159D+03 E-N=-3.622457708010D+03 KE= 6.852719981739D+02 Exact polarizability: 161.458 6.264 142.304 0.534 21.484 107.598 Approx polarizability: 131.528 7.806 144.932 1.587 27.139 116.769 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= 10100127 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 --- -1.4347 -0.8734 -0.2382 -0.0005 0.0003 0.0008 Low frequencies --- 24.6445 35.0408 62.3373 Diagonal vibrational polarizability: 31.8983144 31.1211092 55.3619749 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 -- 24.6445 35.0408 62.3373 Red. masses -- 5.0564 3.9955 4.2275 Frc consts -- 0.0018 0.0029 0.0097 IR Inten -- 0.6215 0.3762 0.3829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.05 0.00 0.02 0.01 0.01 -0.08 -0.01 2 6 0.00 0.07 -0.09 0.01 0.04 -0.01 0.01 -0.03 -0.02 3 6 -0.04 0.02 -0.04 -0.01 0.02 0.02 0.03 -0.01 0.00 4 6 -0.11 -0.07 0.12 0.05 0.07 -0.12 -0.02 0.00 0.08 5 6 -0.16 -0.12 0.20 0.04 0.05 -0.10 0.01 0.04 0.10 6 6 -0.14 -0.08 0.10 -0.05 -0.02 0.06 0.09 0.07 0.02 7 6 -0.07 0.02 -0.07 -0.11 -0.07 0.20 0.14 0.06 -0.07 8 6 -0.02 0.07 -0.13 -0.09 -0.05 0.17 0.11 0.02 -0.07 9 1 0.03 0.14 -0.27 -0.14 -0.08 0.28 0.14 0.01 -0.13 10 1 -0.05 0.06 -0.15 -0.18 -0.12 0.32 0.21 0.08 -0.13 11 1 -0.17 -0.12 0.15 -0.07 -0.04 0.08 0.12 0.10 0.02 12 1 -0.21 -0.20 0.33 0.09 0.09 -0.21 -0.03 0.04 0.17 13 1 -0.12 -0.10 0.19 0.12 0.12 -0.24 -0.08 -0.02 0.14 14 8 0.05 0.11 -0.15 0.05 0.07 -0.05 -0.02 -0.02 -0.04 15 6 0.03 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.05 0.02 16 6 0.11 -0.03 0.02 0.11 -0.12 0.05 0.12 -0.10 0.08 17 6 0.18 -0.08 0.06 0.12 -0.14 0.03 0.07 -0.04 0.08 18 6 0.17 -0.08 0.06 0.03 -0.05 -0.06 -0.13 0.08 0.01 19 6 0.09 -0.02 0.02 -0.06 0.06 -0.12 -0.24 0.13 -0.04 20 6 0.02 0.03 -0.02 -0.07 0.09 -0.09 -0.17 0.06 -0.03 21 1 -0.04 0.07 -0.05 -0.13 0.17 -0.13 -0.26 0.09 -0.07 22 1 0.08 -0.01 0.02 -0.13 0.13 -0.19 -0.39 0.22 -0.09 23 1 0.22 -0.11 0.09 0.04 -0.07 -0.08 -0.18 0.14 0.00 24 1 0.24 -0.12 0.10 0.19 -0.23 0.08 0.16 -0.07 0.12 25 1 0.12 -0.04 0.03 0.17 -0.18 0.12 0.25 -0.18 0.13 26 8 -0.07 0.05 0.00 -0.03 0.01 0.03 0.00 -0.09 -0.07 27 1 -0.08 0.03 0.02 -0.03 0.00 0.03 -0.01 -0.12 -0.05 28 1 -0.06 0.09 -0.07 0.01 0.04 0.00 0.01 -0.12 0.01 4 5 6 A A A Frequencies -- 100.5624 139.8962 164.1838 Red. masses -- 7.1855 5.0010 5.2969 Frc consts -- 0.0428 0.0577 0.0841 IR Inten -- 0.8624 0.7716 0.9083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.11 0.05 -0.04 0.03 0.09 -0.05 0.01 2 6 -0.10 -0.07 0.06 -0.01 0.03 0.10 0.02 0.09 0.05 3 6 -0.07 -0.03 0.02 -0.10 -0.05 0.25 0.06 0.15 -0.02 4 6 -0.07 0.00 0.00 -0.06 -0.08 0.19 0.09 0.05 -0.03 5 6 -0.04 0.03 -0.03 0.00 -0.03 -0.05 -0.01 -0.08 -0.03 6 6 -0.02 0.03 -0.02 0.03 0.07 -0.24 -0.15 -0.08 -0.01 7 6 -0.03 -0.01 0.02 -0.05 0.05 -0.09 -0.17 0.05 -0.03 8 6 -0.05 -0.04 0.03 -0.12 -0.01 0.16 -0.05 0.17 -0.04 9 1 -0.06 -0.06 0.06 -0.16 -0.01 0.25 -0.08 0.26 -0.03 10 1 -0.02 -0.02 0.03 -0.05 0.11 -0.20 -0.28 0.06 -0.03 11 1 0.00 0.05 -0.04 0.10 0.14 -0.48 -0.23 -0.17 0.02 12 1 -0.03 0.06 -0.05 0.05 -0.03 -0.13 0.02 -0.18 -0.03 13 1 -0.09 0.00 0.01 -0.04 -0.12 0.26 0.19 0.03 -0.01 14 8 -0.25 -0.21 0.25 0.06 0.17 -0.10 -0.13 0.02 0.16 15 6 -0.05 0.10 -0.10 0.02 0.00 0.02 0.16 -0.10 0.05 16 6 0.08 0.06 -0.05 0.00 -0.02 0.02 0.14 -0.06 0.03 17 6 0.21 0.00 0.06 0.00 -0.02 0.00 0.02 0.04 -0.02 18 6 0.21 -0.03 0.12 0.01 -0.02 -0.01 -0.07 0.10 -0.05 19 6 0.04 0.03 0.04 0.02 -0.01 -0.01 0.01 0.01 0.00 20 6 -0.08 0.09 -0.07 0.02 0.00 0.01 0.13 -0.09 0.05 21 1 -0.17 0.11 -0.11 0.04 0.01 0.01 0.17 -0.14 0.07 22 1 0.02 0.02 0.08 0.03 -0.01 -0.02 -0.04 0.04 -0.01 23 1 0.32 -0.09 0.21 0.01 -0.03 -0.02 -0.20 0.20 -0.11 24 1 0.34 -0.04 0.12 -0.01 -0.04 0.00 -0.03 0.09 -0.05 25 1 0.12 0.06 -0.07 -0.01 -0.02 0.03 0.18 -0.09 0.04 26 8 0.15 0.06 -0.23 0.07 -0.06 -0.15 -0.07 -0.15 -0.12 27 1 0.16 0.12 -0.27 0.14 -0.10 -0.27 -0.09 -0.30 -0.02 28 1 0.09 -0.05 -0.05 0.14 -0.12 0.10 0.16 -0.07 0.05 7 8 9 A A A Frequencies -- 188.6737 248.4515 269.8854 Red. masses -- 4.7667 4.6645 1.6075 Frc consts -- 0.1000 0.1696 0.0690 IR Inten -- 0.6691 7.7738 78.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 -0.02 0.05 0.02 0.01 0.00 0.00 2 6 -0.04 -0.03 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 -0.01 3 6 -0.09 -0.09 0.07 -0.11 -0.11 -0.07 -0.03 -0.01 -0.02 4 6 -0.10 -0.04 0.06 -0.15 -0.02 -0.06 -0.04 0.03 -0.02 5 6 -0.03 0.05 -0.01 -0.08 0.07 -0.01 -0.04 0.04 -0.01 6 6 0.04 0.06 -0.06 0.02 0.05 0.02 -0.04 0.03 0.01 7 6 0.02 -0.02 0.02 0.05 -0.05 0.01 -0.02 0.01 0.00 8 6 -0.05 -0.10 0.08 -0.02 -0.13 -0.05 -0.02 0.00 -0.03 9 1 -0.05 -0.14 0.11 0.01 -0.22 -0.07 -0.02 0.00 -0.03 10 1 0.07 -0.02 0.01 0.13 -0.08 0.04 0.00 0.00 0.00 11 1 0.11 0.13 -0.14 0.07 0.11 0.05 -0.03 0.03 0.04 12 1 -0.03 0.10 -0.05 -0.11 0.16 0.00 -0.04 0.05 -0.01 13 1 -0.15 -0.04 0.06 -0.24 0.00 -0.09 -0.06 0.03 -0.04 14 8 -0.04 -0.05 0.00 0.03 -0.07 0.02 -0.01 -0.01 -0.02 15 6 0.12 -0.08 -0.11 0.08 0.08 0.17 0.02 -0.03 0.00 16 6 0.18 0.02 -0.12 0.07 -0.02 0.20 0.05 -0.05 0.01 17 6 0.13 0.14 -0.06 -0.04 -0.03 0.03 0.01 -0.01 0.00 18 6 0.02 0.16 -0.01 -0.05 0.06 -0.12 -0.05 0.02 -0.01 19 6 0.00 0.03 0.01 0.13 0.07 -0.05 -0.01 -0.02 0.02 20 6 0.07 -0.09 -0.06 0.20 0.08 0.11 0.03 -0.06 0.03 21 1 0.04 -0.17 -0.05 0.29 0.15 0.13 0.04 -0.09 0.04 22 1 -0.08 0.02 0.08 0.18 0.09 -0.13 -0.02 -0.02 0.02 23 1 -0.05 0.26 0.02 -0.17 0.09 -0.26 -0.11 0.07 -0.03 24 1 0.15 0.23 -0.07 -0.13 -0.10 0.01 0.01 0.01 0.00 25 1 0.25 0.04 -0.20 0.06 -0.08 0.30 0.06 -0.06 0.01 26 8 -0.17 -0.01 0.20 -0.04 0.01 -0.15 0.09 0.05 0.09 27 1 -0.24 -0.06 0.35 -0.16 -0.07 0.13 0.50 0.19 -0.78 28 1 0.02 0.21 -0.15 -0.08 -0.08 0.05 0.00 0.03 -0.01 10 11 12 A A A Frequencies -- 317.2105 343.6389 380.8510 Red. masses -- 2.2171 6.2739 6.6709 Frc consts -- 0.1314 0.4365 0.5701 IR Inten -- 60.8247 1.4273 2.8125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.09 -0.03 0.12 -0.09 0.22 -0.06 2 6 -0.01 0.03 0.00 0.04 0.00 0.16 -0.01 0.13 0.04 3 6 0.02 -0.01 0.00 -0.09 -0.06 -0.02 0.00 0.02 -0.01 4 6 0.04 -0.05 0.00 -0.10 0.07 -0.11 0.03 -0.06 0.02 5 6 0.04 -0.05 0.00 -0.10 0.12 0.00 0.05 -0.06 0.00 6 6 0.06 -0.05 0.00 -0.10 0.08 0.08 0.10 -0.05 -0.01 7 6 0.05 -0.03 0.01 -0.02 0.04 -0.05 0.06 -0.03 0.04 8 6 0.05 -0.03 0.02 -0.07 -0.02 -0.11 0.05 -0.02 0.04 9 1 0.05 -0.04 0.02 -0.04 -0.05 -0.13 0.06 -0.05 0.03 10 1 0.03 -0.03 0.01 0.08 0.04 -0.06 0.02 -0.03 0.05 11 1 0.06 -0.05 -0.01 -0.12 0.08 0.19 0.11 -0.04 -0.04 12 1 0.04 -0.04 0.00 -0.12 0.16 0.00 0.04 -0.03 0.02 13 1 0.06 -0.05 0.02 -0.19 0.11 -0.18 0.07 -0.09 0.06 14 8 -0.03 0.01 0.03 0.37 -0.01 0.17 0.18 0.03 0.16 15 6 0.01 0.03 0.03 0.04 -0.07 -0.04 -0.08 0.02 -0.15 16 6 -0.03 0.06 0.01 -0.05 0.04 -0.11 0.06 -0.16 -0.05 17 6 0.00 0.02 0.00 0.01 0.05 -0.03 0.02 -0.08 0.01 18 6 0.06 0.00 -0.01 0.09 -0.04 0.06 -0.20 0.01 0.03 19 6 0.02 0.05 -0.03 -0.06 0.01 -0.01 -0.04 -0.13 0.12 20 6 0.00 0.07 -0.02 -0.08 -0.01 -0.08 -0.02 -0.16 0.03 21 1 0.01 0.11 -0.02 -0.12 -0.02 -0.09 -0.04 -0.32 0.06 22 1 0.01 0.06 -0.05 -0.11 0.01 0.02 0.01 -0.18 0.17 23 1 0.11 -0.04 0.00 0.18 -0.09 0.14 -0.31 0.12 0.01 24 1 -0.02 0.00 0.00 0.02 0.09 -0.04 0.13 -0.02 0.04 25 1 -0.08 0.09 -0.01 -0.07 0.09 -0.18 0.14 -0.22 0.00 26 8 -0.21 -0.05 0.00 -0.05 -0.14 -0.05 -0.13 0.23 -0.21 27 1 0.24 -0.17 -0.87 0.04 -0.29 -0.16 -0.14 0.16 -0.16 28 1 -0.01 0.03 0.02 0.29 -0.03 0.19 0.03 0.26 -0.03 13 14 15 A A A Frequencies -- 392.3624 398.7726 409.0896 Red. masses -- 3.3311 3.3598 4.7535 Frc consts -- 0.3021 0.3148 0.4687 IR Inten -- 0.1790 0.0956 1.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.05 2 6 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.12 -0.01 0.17 3 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.14 -0.12 0.23 4 6 -0.09 -0.09 0.20 -0.01 0.00 0.03 0.02 -0.01 -0.12 5 6 0.08 0.09 -0.19 0.00 0.01 0.00 0.06 0.01 -0.14 6 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.02 -0.15 0.20 7 6 -0.09 -0.08 0.19 -0.02 0.00 0.03 0.11 0.00 -0.10 8 6 0.08 0.09 -0.19 0.00 0.01 -0.01 0.09 0.00 -0.12 9 1 0.17 0.18 -0.40 -0.01 0.02 0.00 0.18 0.01 -0.29 10 1 -0.16 -0.15 0.35 -0.03 -0.02 0.05 0.16 0.06 -0.24 11 1 0.00 0.01 -0.01 0.01 0.02 -0.04 -0.08 -0.21 0.39 12 1 0.16 0.17 -0.37 0.01 0.00 0.00 0.12 0.13 -0.29 13 1 -0.18 -0.17 0.38 -0.02 -0.02 0.06 0.12 0.05 -0.26 14 8 0.02 0.00 0.00 0.01 -0.02 0.00 -0.11 0.15 -0.05 15 6 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.03 0.00 -0.03 16 6 -0.02 0.01 -0.01 0.16 -0.12 0.09 0.05 -0.03 0.01 17 6 0.01 -0.01 0.01 -0.17 0.13 -0.10 0.01 0.03 -0.01 18 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.00 0.04 -0.01 19 6 -0.02 0.01 -0.01 0.15 -0.11 0.08 0.04 -0.02 0.01 20 6 0.01 -0.01 0.01 -0.18 0.13 -0.09 -0.01 0.00 -0.03 21 1 0.02 -0.02 0.01 -0.34 0.26 -0.18 -0.02 0.01 -0.04 22 1 -0.04 0.03 -0.02 0.30 -0.23 0.17 0.06 -0.05 0.05 23 1 0.01 -0.01 0.01 0.04 -0.03 0.03 -0.02 0.06 -0.02 24 1 0.02 -0.02 0.01 -0.34 0.25 -0.18 0.01 0.04 -0.01 25 1 -0.04 0.03 -0.02 0.30 -0.23 0.17 0.10 -0.05 0.01 26 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 27 1 0.00 -0.02 0.00 0.03 -0.01 -0.06 -0.04 0.02 0.11 28 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.09 0.03 0.09 16 17 18 A A A Frequencies -- 477.1421 493.5428 518.0119 Red. masses -- 6.1066 7.4534 7.9386 Frc consts -- 0.8191 1.0697 1.2551 IR Inten -- 2.1886 5.7162 2.3229 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.04 0.02 0.08 -0.11 -0.06 0.04 -0.11 2 6 -0.01 0.17 0.05 0.06 0.01 -0.13 0.00 -0.15 -0.07 3 6 -0.07 0.00 -0.10 0.04 0.02 -0.01 -0.06 -0.13 0.38 4 6 -0.06 -0.06 -0.14 -0.04 -0.05 0.19 0.17 0.16 -0.11 5 6 -0.09 -0.08 0.08 0.11 0.11 -0.21 -0.02 -0.05 0.18 6 6 0.15 0.01 -0.12 -0.13 -0.09 0.24 -0.01 0.09 -0.14 7 6 0.04 -0.11 0.12 0.08 0.12 -0.23 -0.13 -0.01 0.14 8 6 0.05 -0.07 -0.09 -0.09 -0.06 0.20 0.08 0.17 -0.15 9 1 0.04 -0.25 0.01 0.00 0.08 -0.05 -0.01 0.25 -0.03 10 1 0.05 -0.12 0.14 0.05 0.09 -0.17 -0.02 0.13 -0.19 11 1 0.17 0.03 -0.05 -0.07 -0.04 0.08 -0.12 -0.03 0.00 12 1 -0.14 0.01 0.14 0.10 0.06 -0.17 0.16 -0.02 -0.14 13 1 -0.11 -0.11 -0.02 0.05 0.05 -0.02 0.19 0.16 -0.13 14 8 -0.14 0.19 0.05 0.02 -0.10 0.00 0.09 -0.18 -0.05 15 6 0.17 -0.10 0.04 0.14 -0.04 0.05 -0.01 0.04 0.00 16 6 0.02 -0.07 -0.02 0.04 -0.07 0.03 0.09 -0.06 0.07 17 6 -0.14 0.06 -0.08 -0.17 0.05 -0.09 -0.12 0.07 -0.06 18 6 0.12 -0.17 0.13 0.12 -0.19 0.13 0.11 -0.11 0.07 19 6 -0.17 0.09 -0.03 -0.18 0.11 -0.04 -0.12 0.09 -0.06 20 6 0.02 -0.06 0.03 0.07 -0.05 0.10 0.10 -0.06 0.08 21 1 -0.16 0.00 -0.05 -0.12 0.04 0.01 -0.01 0.04 0.02 22 1 -0.25 0.15 -0.09 -0.21 0.18 -0.13 -0.08 0.09 -0.08 23 1 0.11 -0.16 0.14 0.06 -0.16 0.10 0.01 -0.04 0.01 24 1 -0.19 0.18 -0.12 -0.22 0.13 -0.12 -0.11 0.05 -0.05 25 1 -0.15 0.04 -0.09 -0.16 0.03 -0.01 -0.04 0.01 0.04 26 8 0.08 0.05 0.00 -0.03 0.10 -0.03 -0.08 0.08 -0.05 27 1 0.01 0.05 0.14 -0.03 0.09 -0.05 -0.06 0.08 -0.10 28 1 0.18 0.08 0.07 -0.10 0.10 -0.17 -0.20 0.06 -0.17 19 20 21 A A A Frequencies -- 549.7090 628.7647 630.1841 Red. masses -- 7.4068 6.3551 5.3525 Frc consts -- 1.3187 1.4803 1.2524 IR Inten -- 9.4949 0.6028 19.4224 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 -0.17 -0.04 -0.02 -0.02 0.11 0.01 -0.03 2 6 0.14 0.07 -0.13 0.00 0.03 -0.01 0.07 0.00 0.00 3 6 -0.06 -0.11 0.17 -0.08 -0.05 -0.04 -0.02 -0.09 -0.05 4 6 0.01 0.02 -0.05 0.03 -0.21 -0.08 0.04 -0.17 -0.06 5 6 -0.01 0.01 0.03 0.20 -0.02 0.08 0.19 0.02 0.09 6 6 -0.03 0.03 0.00 0.07 0.04 0.06 0.01 0.08 0.05 7 6 -0.02 -0.01 0.00 -0.03 0.23 0.09 -0.05 0.16 0.05 8 6 -0.01 -0.01 -0.05 -0.19 0.02 -0.07 -0.19 -0.03 -0.10 9 1 0.01 0.02 -0.10 -0.12 -0.11 -0.11 -0.16 -0.11 -0.10 10 1 0.09 0.06 -0.16 0.06 0.21 0.10 0.09 0.12 0.11 11 1 -0.03 0.02 0.02 -0.07 -0.14 -0.10 -0.12 -0.07 -0.07 12 1 0.07 0.08 -0.14 0.15 0.12 0.10 0.16 0.08 0.12 13 1 0.02 0.08 -0.15 -0.04 -0.18 -0.12 -0.10 -0.14 -0.09 14 8 -0.06 -0.03 0.02 0.01 0.01 0.02 -0.05 0.02 -0.01 15 6 0.34 -0.04 0.07 -0.01 0.02 0.10 -0.09 0.14 -0.16 16 6 -0.18 0.06 -0.13 0.11 0.20 0.07 -0.04 -0.16 -0.04 17 6 0.08 -0.20 0.02 0.13 0.02 -0.20 -0.12 -0.02 0.08 18 6 -0.26 -0.05 0.01 0.03 -0.04 -0.10 -0.05 -0.03 0.09 19 6 0.10 -0.07 0.17 -0.12 -0.23 -0.08 0.05 0.20 0.07 20 6 -0.17 0.19 0.05 -0.12 -0.03 0.18 0.12 0.04 -0.05 21 1 -0.20 0.05 0.07 -0.06 0.10 0.17 0.13 -0.16 -0.01 22 1 -0.02 0.13 -0.09 -0.10 -0.18 -0.17 0.30 0.03 0.18 23 1 -0.10 -0.17 0.09 0.01 0.15 0.14 -0.03 -0.16 -0.06 24 1 -0.06 0.05 -0.09 0.02 -0.09 -0.22 0.18 -0.06 0.21 25 1 -0.27 0.00 0.04 0.05 0.20 0.12 0.08 -0.27 0.05 26 8 -0.03 0.01 0.03 0.01 0.00 0.01 -0.02 -0.08 0.04 27 1 0.01 -0.11 -0.01 0.00 0.07 0.01 0.02 -0.20 0.00 28 1 0.09 0.15 -0.24 -0.08 -0.05 -0.02 0.15 0.03 -0.03 22 23 24 A A A Frequencies -- 634.0824 680.7349 710.0445 Red. masses -- 4.4368 4.4715 2.3332 Frc consts -- 1.0510 1.2208 0.6931 IR Inten -- 32.7979 21.7705 36.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.05 0.01 0.08 0.12 0.00 0.00 -0.03 2 6 0.08 0.03 0.02 -0.01 -0.15 0.18 -0.12 -0.11 0.08 3 6 0.05 -0.01 0.01 0.17 -0.10 -0.06 -0.05 0.06 -0.01 4 6 -0.03 0.09 0.03 0.11 0.06 0.06 -0.03 -0.01 -0.04 5 6 -0.10 0.03 -0.04 0.12 0.09 0.06 -0.02 -0.02 -0.07 6 6 -0.05 0.00 -0.02 -0.13 0.14 -0.02 0.08 -0.05 -0.03 7 6 0.02 -0.13 -0.06 -0.05 -0.10 -0.09 0.03 0.10 0.01 8 6 0.07 -0.05 0.01 -0.05 -0.12 -0.10 0.04 0.10 0.01 9 1 0.04 0.00 0.05 -0.22 -0.08 0.17 -0.10 -0.12 0.40 10 1 0.02 -0.14 -0.04 0.04 -0.27 0.24 -0.25 -0.04 0.35 11 1 0.03 0.10 0.07 -0.24 0.03 0.19 -0.11 -0.24 0.35 12 1 -0.08 -0.04 -0.05 0.09 -0.21 0.27 -0.21 -0.10 0.29 13 1 -0.03 0.09 0.04 -0.17 0.00 0.23 -0.07 -0.16 0.26 14 8 -0.03 0.05 0.02 -0.08 0.04 -0.09 0.05 -0.04 -0.05 15 6 -0.13 0.25 -0.10 0.06 -0.02 0.02 0.06 0.04 -0.02 16 6 0.11 0.05 0.02 0.02 0.01 -0.03 0.02 -0.02 -0.04 17 6 0.01 -0.01 -0.19 0.05 -0.01 -0.04 0.02 -0.04 -0.06 18 6 -0.06 -0.11 0.01 -0.01 -0.02 0.00 -0.05 -0.05 0.03 19 6 -0.10 -0.03 0.00 0.00 -0.04 0.01 0.03 0.05 0.05 20 6 -0.01 0.03 0.19 -0.01 0.00 0.03 0.02 0.06 0.06 21 1 0.14 -0.11 0.27 -0.12 0.06 -0.03 -0.07 0.06 0.03 22 1 0.32 -0.22 0.03 -0.14 0.08 -0.08 0.01 0.14 -0.08 23 1 -0.02 -0.06 0.15 -0.10 0.08 0.00 -0.12 0.00 -0.01 24 1 0.32 -0.22 -0.02 -0.08 0.11 -0.12 -0.01 0.09 -0.10 25 1 0.18 -0.12 0.25 -0.10 0.09 -0.07 -0.09 0.01 -0.01 26 8 -0.03 -0.10 0.06 -0.07 0.11 -0.07 0.00 -0.02 0.01 27 1 0.03 -0.23 0.01 -0.05 -0.09 -0.03 0.00 -0.01 0.00 28 1 0.18 0.01 -0.04 0.10 0.13 0.13 0.08 0.02 -0.01 25 26 27 A A A Frequencies -- 741.7229 748.8217 832.1983 Red. masses -- 1.4563 1.7078 1.2744 Frc consts -- 0.4720 0.5642 0.5200 IR Inten -- 56.8369 36.5619 0.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.02 -0.06 0.02 0.01 0.00 2 6 -0.04 -0.05 0.05 0.07 0.09 -0.06 0.00 -0.01 0.01 3 6 0.02 0.03 -0.06 -0.01 -0.03 0.05 0.01 0.01 -0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.06 5 6 -0.02 -0.02 0.03 0.01 0.02 -0.02 -0.03 -0.02 0.04 6 6 0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.04 7 6 -0.02 0.00 0.05 0.01 -0.02 -0.04 0.02 0.02 -0.03 8 6 -0.01 0.00 0.03 0.00 -0.02 -0.03 0.03 0.04 -0.08 9 1 0.13 0.12 -0.30 -0.10 -0.10 0.20 -0.25 -0.23 0.58 10 1 0.10 0.13 -0.25 -0.03 -0.10 0.14 -0.09 -0.08 0.19 11 1 0.16 0.15 -0.37 -0.10 -0.08 0.25 0.09 0.08 -0.19 12 1 0.09 0.10 -0.22 -0.04 -0.06 0.12 0.16 0.19 -0.40 13 1 0.09 0.08 -0.18 -0.06 -0.04 0.09 0.17 0.16 -0.36 14 8 0.01 0.00 -0.02 0.00 0.03 0.05 0.00 0.00 -0.01 15 6 -0.01 0.05 -0.04 -0.09 0.04 -0.03 0.00 0.00 0.00 16 6 0.03 -0.02 -0.03 0.01 -0.01 0.04 -0.01 0.01 0.01 17 6 0.04 -0.03 -0.04 0.02 -0.02 0.06 -0.01 0.01 0.01 18 6 -0.01 -0.05 0.03 0.05 -0.01 0.01 0.00 0.01 0.00 19 6 0.04 0.01 0.04 0.04 -0.05 0.00 0.00 -0.01 0.00 20 6 0.03 0.02 0.04 0.02 -0.04 -0.01 0.00 -0.01 0.00 21 1 -0.20 0.15 -0.07 -0.25 0.20 -0.15 -0.04 0.03 -0.03 22 1 -0.16 0.21 -0.14 -0.29 0.17 -0.13 -0.04 0.00 -0.01 23 1 -0.33 0.20 -0.14 -0.39 0.31 -0.24 0.02 0.00 0.01 24 1 -0.15 0.18 -0.16 -0.28 0.14 -0.09 0.02 -0.03 0.03 25 1 -0.17 0.10 -0.10 -0.17 0.15 -0.09 0.03 -0.02 0.03 26 8 0.00 -0.02 0.00 0.01 -0.04 0.02 -0.01 0.01 0.00 27 1 0.00 -0.04 0.00 0.01 0.01 0.01 0.00 -0.03 0.00 28 1 0.05 0.00 0.04 -0.04 -0.05 -0.07 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 841.4706 844.2366 870.4014 Red. masses -- 2.0363 1.7546 1.9861 Frc consts -- 0.8495 0.7368 0.8865 IR Inten -- 22.3078 20.2536 8.4636 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 0.05 0.11 0.06 0.05 -0.04 0.00 0.18 2 6 0.06 -0.06 0.00 0.05 -0.05 0.01 0.08 0.03 -0.09 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.04 4 6 -0.03 -0.01 -0.03 -0.02 0.00 -0.03 -0.03 -0.02 0.03 5 6 -0.05 -0.01 -0.03 -0.04 -0.01 -0.04 -0.04 -0.02 0.03 6 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.04 0.02 -0.07 7 6 0.00 0.05 0.03 0.00 0.04 0.03 0.03 0.05 -0.05 8 6 0.00 0.03 0.02 0.00 0.02 0.03 -0.02 -0.01 0.04 9 1 0.03 0.04 -0.01 0.05 0.06 -0.09 0.14 0.13 -0.32 10 1 -0.05 0.08 -0.02 -0.02 0.09 -0.07 -0.22 -0.18 0.46 11 1 0.03 -0.02 0.00 0.02 -0.02 0.01 -0.15 -0.17 0.36 12 1 -0.09 0.04 0.01 -0.10 0.00 0.07 0.04 0.09 -0.18 13 1 -0.04 -0.03 0.00 -0.06 -0.05 0.06 0.14 0.14 -0.33 14 8 -0.03 -0.04 -0.05 -0.03 -0.03 -0.04 -0.03 -0.03 -0.01 15 6 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 16 6 0.02 -0.01 0.07 -0.06 0.05 0.01 0.01 -0.02 -0.06 17 6 0.02 -0.02 0.09 -0.06 0.04 0.02 0.03 0.00 -0.07 18 6 0.05 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.03 19 6 -0.07 -0.04 -0.05 0.02 -0.09 0.00 0.01 0.03 0.03 20 6 -0.07 0.00 -0.06 0.04 -0.07 0.00 0.00 0.02 0.00 21 1 0.37 -0.32 0.17 -0.35 0.23 -0.21 0.03 -0.03 0.01 22 1 0.15 -0.26 0.15 -0.38 0.17 -0.14 0.02 0.05 0.00 23 1 -0.15 0.16 -0.11 0.00 0.04 -0.01 -0.12 0.09 0.00 24 1 -0.39 0.18 -0.11 0.26 -0.27 0.22 0.13 0.05 -0.05 25 1 -0.26 0.22 -0.12 0.32 -0.23 0.21 0.05 -0.05 -0.06 26 8 -0.03 0.04 -0.01 -0.02 0.03 -0.01 0.00 0.02 -0.02 27 1 0.01 -0.26 0.01 0.02 -0.20 -0.01 0.01 -0.08 0.00 28 1 0.18 0.13 0.04 0.16 0.10 0.05 -0.12 -0.07 0.19 31 32 33 A A A Frequencies -- 878.5025 883.0122 897.5946 Red. masses -- 1.7569 1.2458 1.2198 Frc consts -- 0.7989 0.5723 0.5790 IR Inten -- 5.9888 0.3734 1.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.16 -0.02 -0.01 0.00 0.01 0.00 -0.03 2 6 0.08 0.03 -0.08 -0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.05 4 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.04 5 6 0.00 0.02 -0.06 0.02 0.01 0.00 -0.01 -0.01 0.02 6 6 0.00 -0.02 0.03 -0.01 0.00 0.01 0.03 0.03 -0.06 7 6 -0.02 -0.01 0.06 -0.01 -0.01 0.00 -0.01 -0.02 0.03 8 6 0.02 0.03 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.02 9 1 -0.19 -0.17 0.46 -0.04 -0.04 0.10 -0.02 -0.02 0.04 10 1 0.23 0.27 -0.56 0.05 0.03 -0.09 0.17 0.16 -0.37 11 1 0.01 -0.01 0.02 0.00 0.01 -0.03 -0.26 -0.26 0.58 12 1 -0.07 -0.02 0.09 0.01 -0.01 0.02 0.15 0.15 -0.32 13 1 -0.12 -0.11 0.22 -0.02 -0.02 0.05 0.04 0.03 -0.07 14 8 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 6 -0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 16 6 0.01 -0.02 -0.05 -0.02 0.01 -0.02 0.01 -0.01 0.02 17 6 0.04 -0.01 -0.06 -0.02 0.02 -0.03 0.00 0.00 0.02 18 6 -0.02 -0.01 0.02 0.06 -0.05 0.03 -0.02 0.02 -0.01 19 6 0.00 0.04 0.02 0.04 -0.02 0.02 0.01 -0.02 0.00 20 6 0.02 0.00 0.00 -0.06 0.05 -0.03 0.00 0.00 0.00 21 1 -0.09 0.08 -0.05 0.49 -0.38 0.27 0.07 -0.05 0.04 22 1 0.13 -0.04 0.06 -0.32 0.26 -0.17 -0.18 0.12 -0.09 23 1 -0.03 0.02 0.04 -0.27 0.20 -0.14 0.21 -0.16 0.10 24 1 0.09 0.06 -0.06 0.09 -0.05 0.03 -0.13 0.07 -0.05 25 1 -0.04 0.02 -0.11 0.27 -0.21 0.15 -0.02 0.02 0.01 26 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 28 1 -0.11 -0.09 0.17 -0.03 -0.02 0.01 0.04 0.02 -0.03 34 35 36 A A A Frequencies -- 899.1989 907.2000 907.8839 Red. masses -- 1.2249 1.2240 1.2190 Frc consts -- 0.5835 0.5935 0.5920 IR Inten -- 1.2935 0.5903 0.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 3 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.02 0.03 0.03 -0.08 5 6 0.00 0.00 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.06 6 6 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.02 0.03 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.02 0.02 -0.04 8 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.07 0.05 -0.14 0.01 0.01 -0.02 -0.07 -0.05 0.13 11 1 -0.11 -0.10 0.23 0.00 0.00 0.00 0.02 0.01 -0.04 12 1 0.08 0.06 -0.15 -0.04 -0.05 0.11 0.23 0.24 -0.52 13 1 0.02 0.01 -0.02 0.06 0.06 -0.12 -0.30 -0.28 0.60 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.03 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 16 6 -0.04 0.03 -0.01 -0.06 0.05 -0.04 -0.01 0.01 -0.01 17 6 -0.01 0.01 0.01 0.06 -0.04 0.03 0.02 -0.01 0.00 18 6 0.05 -0.03 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 19 6 -0.03 0.02 -0.02 -0.04 0.03 -0.02 -0.01 0.01 0.00 20 6 -0.01 0.01 0.00 0.03 -0.02 0.02 0.01 0.00 0.00 21 1 -0.15 0.12 -0.08 -0.07 0.05 -0.04 -0.01 0.01 -0.01 22 1 0.39 -0.30 0.21 0.11 -0.09 0.07 0.02 -0.01 0.01 23 1 -0.46 0.34 -0.26 0.03 -0.01 0.02 0.01 -0.01 0.01 24 1 0.22 -0.19 0.14 -0.47 0.35 -0.26 -0.09 0.08 -0.06 25 1 0.05 -0.04 0.05 0.50 -0.39 0.30 0.10 -0.08 0.05 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 1 0.02 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 1010.5267 1023.1108 1023.8809 Red. masses -- 5.2684 6.0409 6.2754 Frc consts -- 3.1698 3.7256 3.8760 IR Inten -- 58.8389 1.6053 2.2708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.19 -0.13 0.01 0.07 0.03 -0.02 -0.07 -0.03 2 6 0.27 -0.09 0.19 -0.07 0.02 -0.05 0.05 -0.02 0.04 3 6 0.18 -0.10 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 4 6 -0.02 0.00 -0.01 0.06 0.35 0.18 0.01 0.09 0.05 5 6 -0.20 -0.04 -0.10 0.01 -0.01 0.00 -0.06 -0.02 -0.03 6 6 0.07 -0.03 0.01 0.25 -0.23 0.01 0.08 -0.06 0.01 7 6 0.02 0.14 0.08 0.01 0.01 0.01 0.01 0.04 0.02 8 6 -0.07 -0.02 -0.04 -0.30 -0.10 -0.18 -0.10 -0.04 -0.06 9 1 -0.07 0.03 -0.06 -0.26 -0.22 -0.22 -0.08 -0.05 -0.09 10 1 0.04 0.14 0.07 0.03 0.00 0.01 0.03 0.04 0.03 11 1 0.12 0.05 0.08 0.25 -0.27 -0.02 0.09 -0.05 0.02 12 1 -0.26 0.09 -0.09 0.06 -0.09 -0.02 -0.05 -0.01 -0.03 13 1 -0.03 0.02 -0.06 0.10 0.34 0.25 0.02 0.09 0.05 14 8 -0.03 0.10 0.04 0.01 -0.03 -0.01 0.00 0.03 0.01 15 6 -0.02 -0.04 0.02 0.02 0.02 -0.01 -0.02 -0.05 0.02 16 6 -0.03 -0.07 -0.05 -0.03 -0.08 -0.05 0.11 0.31 0.19 17 6 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.06 18 6 0.07 0.05 -0.05 0.06 0.05 -0.03 -0.24 -0.22 0.14 19 6 0.03 0.06 0.01 -0.01 -0.03 -0.02 0.03 0.07 0.05 20 6 -0.04 0.03 0.10 -0.03 0.02 0.08 0.11 -0.08 -0.34 21 1 -0.01 -0.01 0.13 0.00 0.02 0.09 0.12 -0.17 -0.33 22 1 0.06 0.06 -0.01 -0.02 -0.03 -0.02 0.01 0.07 0.04 23 1 0.06 0.03 -0.11 0.06 0.06 -0.02 -0.26 -0.24 0.12 24 1 0.01 -0.02 -0.02 0.00 0.02 0.03 -0.02 -0.05 -0.06 25 1 0.03 -0.10 -0.06 -0.04 -0.06 -0.06 0.15 0.30 0.22 26 8 -0.07 0.10 -0.02 0.03 -0.05 0.01 -0.02 0.04 -0.01 27 1 -0.09 0.28 -0.06 0.03 -0.06 0.02 -0.02 0.07 -0.02 28 1 -0.47 -0.16 -0.29 0.09 0.05 0.07 -0.06 0.00 -0.07 40 41 42 A A A Frequencies -- 1066.9682 1071.4725 1117.9312 Red. masses -- 2.3233 2.0798 2.2297 Frc consts -- 1.5584 1.4068 1.6419 IR Inten -- 4.6780 0.9293 35.5824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.01 0.04 0.01 -0.08 0.15 -0.03 2 6 0.00 0.00 0.00 -0.05 0.02 -0.03 0.03 -0.03 0.04 3 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 0.00 4 6 0.03 0.00 0.01 0.07 0.02 0.04 0.00 -0.02 -0.01 5 6 -0.05 -0.04 -0.04 -0.08 -0.10 -0.08 -0.03 0.00 -0.01 6 6 -0.04 0.04 0.00 -0.11 0.09 0.00 0.02 0.00 0.01 7 6 0.03 0.05 0.04 0.07 0.11 0.08 0.00 0.01 0.00 8 6 0.01 -0.03 -0.01 0.01 -0.07 -0.03 -0.01 0.01 0.00 9 1 0.05 -0.12 -0.03 0.13 -0.36 -0.08 -0.07 0.16 0.03 10 1 0.15 0.03 0.08 0.40 0.04 0.19 -0.02 0.01 0.00 11 1 -0.04 0.04 0.00 -0.13 0.09 -0.02 0.06 0.05 0.04 12 1 0.00 -0.15 -0.07 0.06 -0.44 -0.18 -0.07 0.08 0.01 13 1 0.14 -0.03 0.06 0.38 -0.07 0.17 -0.02 -0.01 -0.03 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 15 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.05 0.06 0.03 16 6 0.03 -0.01 -0.07 -0.01 0.00 0.03 -0.06 -0.07 0.02 17 6 -0.02 0.09 0.15 0.00 -0.03 -0.05 0.02 -0.01 -0.06 18 6 -0.09 -0.08 0.06 0.03 0.03 -0.02 0.01 0.05 0.06 19 6 -0.02 -0.13 -0.14 0.00 0.03 0.05 -0.05 -0.07 -0.01 20 6 0.04 0.07 0.02 -0.01 -0.02 -0.01 0.06 0.02 -0.10 21 1 0.25 0.33 0.04 -0.08 -0.11 -0.02 0.24 0.20 -0.09 22 1 0.17 -0.06 -0.41 -0.08 0.00 0.16 -0.25 -0.16 0.24 23 1 -0.11 -0.08 0.08 0.04 0.04 -0.01 0.01 0.29 0.40 24 1 0.19 0.41 0.18 -0.07 -0.15 -0.06 0.11 0.10 -0.06 25 1 0.23 0.04 -0.29 -0.10 -0.02 0.12 -0.32 -0.15 0.33 26 8 0.01 -0.02 0.00 0.01 -0.02 0.01 0.04 -0.12 0.00 27 1 0.00 0.06 0.00 0.01 -0.02 0.01 0.02 0.10 -0.01 28 1 -0.06 -0.03 0.02 0.10 0.03 0.04 -0.27 0.08 -0.08 43 44 45 A A A Frequencies -- 1130.6873 1138.4883 1216.5121 Red. masses -- 1.5847 2.6364 1.0757 Frc consts -- 1.1936 2.0134 0.9380 IR Inten -- 2.3352 41.4898 2.5732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.13 0.21 0.02 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.01 -0.01 0.01 3 6 0.01 0.05 0.03 0.07 -0.08 -0.01 0.00 0.01 0.00 4 6 0.05 -0.09 -0.02 -0.02 0.01 0.00 0.00 0.01 0.00 5 6 -0.06 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 0.01 6 6 0.04 0.06 0.05 0.00 -0.02 -0.01 -0.03 -0.03 -0.03 7 6 0.01 -0.08 -0.03 -0.01 0.06 0.02 0.02 -0.01 0.01 8 6 -0.10 0.04 -0.03 0.05 0.00 0.02 0.01 -0.01 0.00 9 1 -0.23 0.33 0.03 0.01 0.05 0.05 -0.02 0.05 0.01 10 1 0.23 -0.15 0.04 -0.12 0.09 -0.02 0.34 -0.09 0.11 11 1 0.29 0.35 0.28 -0.08 -0.11 -0.09 -0.34 -0.41 -0.34 12 1 -0.16 0.22 0.03 0.00 -0.02 -0.01 -0.19 0.46 0.12 13 1 0.47 -0.20 0.14 -0.28 0.08 -0.11 0.24 -0.05 0.09 14 8 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.01 0.04 -0.01 -0.04 0.01 0.01 0.00 16 6 0.02 0.02 0.00 0.06 0.08 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.02 -0.04 0.00 0.06 0.00 0.01 0.00 18 6 0.00 -0.01 -0.02 0.01 -0.04 -0.06 0.00 -0.01 -0.02 19 6 0.01 0.01 0.00 0.02 0.04 0.02 -0.01 0.00 0.01 20 6 -0.02 -0.01 0.02 -0.05 -0.04 0.05 0.00 0.00 0.00 21 1 -0.08 -0.10 0.02 -0.28 -0.36 0.04 0.02 0.02 0.00 22 1 0.04 0.03 -0.04 0.11 0.08 -0.09 -0.11 -0.04 0.14 23 1 0.00 -0.07 -0.10 0.01 -0.24 -0.34 0.00 -0.14 -0.19 24 1 -0.05 -0.05 0.02 -0.19 -0.21 0.05 0.09 0.12 0.01 25 1 0.08 0.04 -0.07 0.24 0.13 -0.20 -0.02 -0.01 0.03 26 8 0.01 -0.02 0.00 0.06 -0.15 -0.01 0.00 0.00 0.00 27 1 0.01 -0.03 0.00 0.02 0.15 0.00 0.01 -0.05 0.00 28 1 -0.01 0.08 0.00 -0.11 0.25 0.00 -0.09 -0.02 -0.02 46 47 48 A A A Frequencies -- 1216.6185 1228.9848 1232.2001 Red. masses -- 1.0705 1.2386 1.1560 Frc consts -- 0.9335 1.1022 1.0341 IR Inten -- 0.2066 43.0490 18.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.02 0.02 -0.02 3 6 0.00 0.00 0.00 0.06 -0.04 0.01 0.03 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 5 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.03 -0.01 6 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 9 1 -0.01 0.03 0.01 -0.08 0.19 0.04 -0.15 0.35 0.08 10 1 0.13 -0.03 0.04 0.11 -0.01 0.04 0.37 -0.09 0.12 11 1 -0.13 -0.15 -0.13 -0.03 -0.05 -0.03 -0.03 -0.05 -0.04 12 1 -0.07 0.17 0.04 -0.05 0.06 0.01 0.06 -0.18 -0.05 13 1 0.07 -0.02 0.03 -0.11 0.02 -0.04 -0.30 0.08 -0.11 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.06 -0.07 0.02 -0.02 -0.02 0.01 16 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.03 17 6 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.03 0.03 -0.01 18 6 0.00 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.02 0.01 -0.03 0.00 0.02 0.03 0.02 0.01 -0.02 20 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.02 -0.03 0.00 21 1 -0.10 -0.13 -0.01 0.30 0.42 0.05 -0.16 -0.20 -0.01 22 1 0.29 0.11 -0.38 -0.10 -0.02 0.16 0.20 0.08 -0.25 23 1 -0.01 0.37 0.52 0.00 0.01 0.02 0.00 -0.01 -0.02 24 1 -0.24 -0.34 -0.02 -0.09 -0.15 -0.03 0.24 0.33 0.01 25 1 0.08 0.02 -0.11 0.14 0.05 -0.19 -0.23 -0.08 0.28 26 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 -0.06 0.30 0.00 -0.01 0.05 0.00 28 1 0.00 0.01 -0.01 0.60 0.22 0.11 0.18 0.08 0.03 49 50 51 A A A Frequencies -- 1235.5010 1245.4057 1302.1870 Red. masses -- 1.1735 2.1814 2.7038 Frc consts -- 1.0554 1.9934 2.7013 IR Inten -- 22.2159 4.8461 105.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.05 -0.12 0.07 -0.02 0.03 0.01 2 6 0.00 -0.02 0.02 0.00 0.02 -0.01 0.22 -0.08 0.09 3 6 -0.03 0.03 0.00 0.01 0.00 0.01 -0.17 0.17 0.00 4 6 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.02 5 6 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.07 0.00 0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 7 6 0.04 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.07 -0.02 8 6 -0.02 0.04 0.01 -0.02 0.03 0.00 -0.02 0.04 0.01 9 1 -0.11 0.24 0.05 -0.08 0.19 0.03 0.13 -0.33 -0.08 10 1 0.37 -0.11 0.11 0.26 -0.08 0.08 0.22 -0.13 0.04 11 1 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.03 -0.03 -0.03 12 1 0.14 -0.29 -0.07 0.04 -0.11 -0.03 0.18 -0.23 -0.03 13 1 -0.26 0.07 -0.09 -0.19 0.04 -0.07 0.09 -0.01 0.05 14 8 0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.03 -0.04 15 6 -0.02 -0.01 0.03 0.17 0.15 -0.11 -0.02 -0.04 -0.01 16 6 0.02 0.00 -0.03 0.04 0.03 -0.03 -0.01 0.00 0.02 17 6 -0.01 -0.02 -0.01 -0.05 -0.02 0.07 0.01 0.01 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.02 -0.05 -0.07 0.00 0.01 0.01 0.01 20 6 0.01 0.01 0.00 0.03 0.03 -0.02 -0.01 -0.01 0.01 21 1 0.12 0.17 0.01 -0.11 -0.17 -0.04 0.07 0.10 0.02 22 1 -0.11 -0.04 0.16 -0.22 -0.14 0.21 0.06 0.03 -0.06 23 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 24 1 -0.12 -0.18 -0.02 -0.27 -0.31 0.06 0.02 0.02 -0.01 25 1 0.21 0.06 -0.27 -0.05 0.01 0.09 -0.05 -0.01 0.08 26 8 0.02 0.01 0.00 -0.04 0.01 0.00 -0.02 -0.05 -0.03 27 1 0.07 -0.36 0.01 -0.10 0.44 -0.03 -0.12 0.62 -0.04 28 1 -0.40 -0.02 -0.15 0.12 -0.32 0.23 0.13 0.32 -0.06 52 53 54 A A A Frequencies -- 1337.5859 1364.4248 1389.9829 Red. masses -- 1.4253 1.3286 1.2952 Frc consts -- 1.5025 1.4573 1.4744 IR Inten -- 40.4321 2.3266 13.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 -0.04 0.02 -0.02 0.01 -0.06 -0.07 0.00 2 6 -0.01 -0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 -0.08 -0.07 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.01 -0.21 0.54 0.13 0.01 -0.03 0.00 10 1 0.03 -0.01 0.01 -0.29 0.09 -0.08 -0.01 0.00 -0.01 11 1 0.01 0.01 0.01 -0.13 -0.16 -0.13 -0.01 -0.01 -0.01 12 1 0.00 0.00 0.00 0.17 -0.35 -0.08 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.49 -0.10 0.18 -0.01 0.00 0.00 14 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 15 6 -0.04 0.03 0.11 0.00 0.00 0.00 0.01 0.04 0.03 16 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 0.04 17 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.03 0.00 18 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 19 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.03 20 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 0.06 0.01 21 1 -0.18 -0.26 -0.04 0.00 0.00 0.00 -0.25 -0.34 -0.01 22 1 -0.08 -0.03 0.11 0.00 0.00 0.00 -0.21 -0.09 0.26 23 1 0.00 0.05 0.07 0.00 0.00 0.00 0.00 0.18 0.25 24 1 0.15 0.19 -0.02 0.00 0.00 0.00 0.18 0.25 0.01 25 1 0.26 0.07 -0.36 0.00 0.00 0.00 0.23 0.08 -0.29 26 8 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 27 1 -0.09 0.42 -0.02 -0.02 0.11 -0.01 0.03 -0.15 0.01 28 1 0.01 -0.58 0.21 -0.04 0.05 -0.04 0.18 0.51 -0.15 55 56 57 A A A Frequencies -- 1439.5638 1474.6168 1479.0032 Red. masses -- 1.5744 8.0811 7.5581 Frc consts -- 1.9224 10.3533 9.7410 IR Inten -- 33.4199 3.2690 0.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.10 0.02 0.00 0.01 -0.04 -0.06 -0.01 2 6 -0.09 0.02 -0.02 -0.05 0.02 0.00 0.01 0.01 0.01 3 6 0.01 -0.02 -0.01 0.22 0.26 0.22 -0.01 -0.01 -0.01 4 6 0.03 0.00 0.01 -0.29 0.04 -0.11 0.02 -0.01 0.00 5 6 0.00 -0.02 -0.01 0.07 -0.23 -0.07 -0.01 0.02 0.00 6 6 -0.02 -0.01 -0.01 0.21 0.24 0.20 -0.01 -0.01 -0.01 7 6 0.00 0.02 0.01 -0.24 0.03 -0.09 0.03 -0.01 0.01 8 6 0.01 -0.01 0.00 0.09 -0.29 -0.09 -0.01 0.02 0.00 9 1 0.00 0.01 0.02 -0.08 0.09 -0.01 0.00 -0.03 -0.01 10 1 0.01 0.02 0.01 -0.04 -0.03 -0.04 -0.04 0.01 -0.01 11 1 0.05 0.07 0.05 -0.29 -0.36 -0.29 -0.01 -0.02 -0.01 12 1 -0.06 0.13 0.03 -0.01 -0.06 -0.03 0.01 -0.03 -0.01 13 1 -0.10 0.03 -0.03 0.10 -0.05 0.02 -0.01 0.00 -0.01 14 8 0.01 0.00 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 15 6 -0.02 0.01 0.00 0.00 0.02 0.02 0.01 0.20 0.26 16 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.19 0.07 -0.24 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.18 -0.25 -0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.19 0.27 19 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.18 0.06 -0.25 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.18 -0.24 -0.01 21 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.06 0.08 0.01 22 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.11 -0.06 0.13 23 1 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.15 -0.20 24 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.08 0.11 0.00 25 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.02 0.13 26 8 -0.02 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 -0.11 0.55 -0.04 -0.01 0.07 -0.01 0.02 -0.06 -0.01 28 1 -0.51 0.45 -0.35 -0.08 0.07 -0.05 0.23 0.42 -0.11 58 59 60 A A A Frequencies -- 1506.1298 1512.1548 1549.9343 Red. masses -- 2.3209 2.1795 2.2128 Frc consts -- 3.1020 2.9363 3.1320 IR Inten -- 18.3009 12.2687 8.7209 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 -0.04 -0.03 0.03 0.02 -0.01 2 6 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 0.07 0.08 0.07 -0.01 -0.01 -0.01 0.04 -0.03 0.00 4 6 0.08 -0.10 -0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.02 5 6 -0.12 0.11 -0.01 0.02 -0.01 0.00 -0.01 0.04 0.02 6 6 0.04 0.07 0.05 -0.01 -0.01 -0.01 0.02 -0.02 0.00 7 6 0.15 -0.10 0.02 -0.02 0.01 0.00 -0.04 0.00 -0.02 8 6 -0.11 0.04 -0.03 0.02 -0.01 0.01 0.00 0.04 0.01 9 1 -0.03 -0.19 -0.09 0.01 0.02 0.01 0.07 -0.13 -0.02 10 1 -0.44 0.03 -0.17 0.06 0.00 0.03 0.13 -0.05 0.03 11 1 -0.34 -0.39 -0.33 0.05 0.06 0.05 0.03 -0.02 0.00 12 1 0.06 -0.35 -0.13 -0.01 0.05 0.02 0.07 -0.13 -0.03 13 1 -0.22 -0.04 -0.13 0.03 0.01 0.02 0.12 -0.05 0.03 14 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 0.09 0.13 -0.09 -0.08 0.06 16 6 -0.01 -0.02 0.00 -0.06 -0.08 0.00 0.05 -0.02 -0.11 17 6 0.02 0.02 -0.01 0.09 0.07 -0.07 0.07 0.13 0.04 18 6 0.00 0.01 0.01 0.00 0.08 0.10 -0.07 -0.06 0.04 19 6 -0.02 -0.02 0.01 -0.09 -0.09 0.05 0.07 0.01 -0.12 20 6 0.02 0.01 -0.01 0.07 0.04 -0.08 0.05 0.10 0.05 21 1 -0.02 -0.04 -0.02 -0.11 -0.22 -0.11 -0.27 -0.32 0.04 22 1 0.03 0.00 -0.06 0.18 0.00 -0.33 -0.28 -0.14 0.33 23 1 0.00 -0.06 -0.08 0.01 -0.36 -0.50 -0.08 -0.07 0.06 24 1 -0.03 -0.06 -0.02 -0.17 -0.31 -0.10 -0.28 -0.37 0.02 25 1 0.02 -0.01 -0.04 0.10 -0.04 -0.23 -0.29 -0.14 0.31 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.04 0.00 0.01 -0.05 0.00 0.00 0.01 0.01 28 1 -0.04 0.05 -0.03 0.18 0.22 -0.06 0.02 0.03 -0.02 61 62 63 A A A Frequencies -- 1551.7258 1653.9101 1658.5820 Red. masses -- 2.2308 5.7755 5.7176 Frc consts -- 3.1647 9.3081 9.2670 IR Inten -- 0.7663 9.0565 0.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.03 0.02 2 6 -0.05 0.02 -0.01 -0.02 0.06 0.04 0.00 0.00 -0.01 3 6 0.12 -0.09 0.01 0.16 0.19 0.16 0.03 0.03 0.03 4 6 -0.10 -0.02 -0.05 -0.17 -0.05 -0.10 -0.03 -0.01 -0.02 5 6 -0.03 0.14 0.05 0.06 0.17 0.10 0.01 0.03 0.02 6 6 0.07 -0.07 0.00 -0.20 -0.24 -0.20 -0.03 -0.04 -0.03 7 6 -0.12 0.00 -0.05 0.17 0.09 0.11 0.03 0.01 0.02 8 6 -0.01 0.11 0.04 -0.02 -0.20 -0.10 0.00 -0.03 -0.02 9 1 0.22 -0.41 -0.07 -0.22 0.25 0.00 -0.04 0.04 0.01 10 1 0.39 -0.14 0.11 -0.16 0.20 0.02 -0.03 0.03 0.00 11 1 0.08 -0.08 0.00 0.27 0.33 0.27 0.04 0.05 0.04 12 1 0.21 -0.40 -0.09 0.20 -0.10 0.05 0.03 -0.02 0.01 13 1 0.36 -0.15 0.10 0.20 -0.15 0.02 0.03 -0.02 0.00 14 8 0.00 0.00 0.00 0.01 -0.06 -0.04 0.00 0.00 0.00 15 6 0.03 0.03 -0.02 0.00 0.03 0.04 0.00 -0.19 -0.26 16 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.07 0.05 0.20 17 6 -0.02 -0.04 -0.01 0.01 0.02 0.02 -0.04 -0.15 -0.13 18 6 0.02 0.02 -0.01 0.00 -0.03 -0.05 -0.01 0.21 0.29 19 6 -0.02 0.00 0.04 -0.01 0.01 0.03 0.05 -0.07 -0.20 20 6 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.07 0.17 0.12 21 1 0.08 0.10 -0.01 0.04 0.03 -0.02 -0.20 -0.18 0.11 22 1 0.09 0.04 -0.11 0.03 0.03 -0.01 -0.17 -0.18 0.07 23 1 0.03 0.02 -0.02 0.00 0.05 0.06 0.00 -0.28 -0.38 24 1 0.09 0.12 -0.01 -0.02 -0.01 0.02 0.15 0.10 -0.14 25 1 0.09 0.05 -0.10 -0.02 -0.02 0.02 0.19 0.15 -0.12 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.07 0.04 -0.03 -0.02 0.01 -0.01 -0.14 -0.18 0.05 64 65 66 A A A Frequencies -- 1673.4912 1674.1418 1751.5910 Red. masses -- 5.6432 5.6856 11.8164 Frc consts -- 9.3115 9.3889 21.3600 IR Inten -- 2.4586 7.3986 69.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.04 2 6 0.00 0.01 0.01 0.03 -0.04 -0.01 0.04 0.63 0.46 3 6 -0.04 0.03 0.00 -0.15 0.14 0.00 -0.04 -0.10 -0.08 4 6 0.08 -0.04 0.02 0.26 -0.14 0.05 0.06 0.02 0.04 5 6 -0.05 0.07 0.01 -0.17 0.23 0.03 -0.02 -0.02 -0.02 6 6 0.03 -0.02 0.00 0.11 -0.09 0.01 0.03 0.02 0.02 7 6 -0.07 0.04 -0.02 -0.24 0.13 -0.05 -0.05 0.00 -0.02 8 6 0.05 -0.06 -0.01 0.17 -0.23 -0.03 0.03 0.01 0.02 9 1 -0.02 0.10 0.03 -0.08 0.35 0.11 0.04 0.03 0.03 10 1 0.09 0.00 0.04 0.31 -0.01 0.13 0.05 -0.02 0.01 11 1 0.03 -0.03 0.00 0.12 -0.11 0.00 -0.01 -0.04 -0.03 12 1 0.02 -0.09 -0.04 0.06 -0.32 -0.12 -0.05 0.05 0.00 13 1 -0.10 0.00 -0.04 -0.33 -0.01 -0.15 -0.07 0.07 -0.01 14 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.40 -0.30 15 6 0.14 0.13 -0.08 -0.04 -0.04 0.02 -0.02 -0.02 0.00 16 6 -0.20 -0.13 0.18 0.06 0.04 -0.05 0.00 0.01 0.00 17 6 0.18 0.21 -0.06 -0.05 -0.06 0.02 -0.01 -0.01 0.00 18 6 -0.09 -0.08 0.06 0.03 0.02 -0.01 0.00 0.01 0.00 19 6 0.18 0.12 -0.17 -0.05 -0.03 0.05 -0.01 -0.01 0.01 20 6 -0.19 -0.22 0.05 0.05 0.06 -0.01 0.02 0.02 0.00 21 1 0.19 0.30 0.08 -0.06 -0.09 -0.02 -0.02 -0.02 0.00 22 1 -0.15 -0.01 0.28 0.04 0.00 -0.08 0.01 0.00 -0.01 23 1 -0.11 -0.10 0.06 0.03 0.03 -0.02 0.01 -0.01 -0.01 24 1 -0.16 -0.28 -0.09 0.04 0.08 0.03 0.02 0.02 0.00 25 1 0.20 0.01 -0.35 -0.06 0.00 0.10 0.04 0.01 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 -0.13 0.01 28 1 -0.02 0.01 0.00 0.03 -0.02 0.01 -0.23 -0.03 -0.10 67 68 69 A A A Frequencies -- 3049.4319 3202.4757 3222.3289 Red. masses -- 1.0839 1.0895 1.0864 Frc consts -- 5.9387 6.5835 6.6465 IR Inten -- 37.2750 8.1673 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.10 -0.03 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.48 0.23 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.44 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.11 -0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.12 0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 -0.02 -0.08 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 -0.32 0.19 0.88 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.09 -0.21 -0.13 -0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.05 0.04 -0.03 0.01 0.01 -0.01 24 1 0.00 0.00 0.00 -0.02 0.01 0.04 -0.01 0.00 0.02 25 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.32 -0.37 -0.87 -0.01 0.00 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3223.2756 3231.8037 3232.9358 Red. masses -- 1.0872 1.0912 1.0907 Frc consts -- 6.6548 6.7151 6.7163 IR Inten -- 0.2038 9.0976 10.2587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.14 -0.05 -0.08 10 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.06 0.60 0.29 11 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 12 1 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.57 0.16 0.32 13 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.21 -0.11 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 6 0.01 0.02 0.02 0.01 0.04 0.02 0.00 0.00 0.00 17 6 0.02 -0.01 -0.05 0.01 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 19 6 0.01 0.02 0.01 -0.02 -0.04 -0.03 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.06 -0.03 -0.16 -0.06 0.03 0.15 0.00 0.00 0.01 22 1 -0.12 -0.27 -0.17 0.21 0.49 0.30 0.01 0.02 0.01 23 1 0.40 0.35 -0.25 -0.24 -0.21 0.15 -0.01 -0.01 0.01 24 1 -0.21 0.12 0.56 -0.14 0.09 0.37 -0.01 0.00 0.01 25 1 -0.12 -0.29 -0.17 -0.18 -0.45 -0.27 -0.01 -0.02 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3239.9042 3243.2676 3247.6710 Red. masses -- 1.0951 1.0954 1.0994 Frc consts -- 6.7730 6.7887 6.8323 IR Inten -- 8.0548 15.0722 14.5209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.17 0.05 0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 -0.37 -0.18 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.54 -0.47 0.03 -0.01 0.01 0.00 12 1 0.00 0.00 0.00 0.32 0.10 0.18 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.03 -0.31 -0.15 0.00 0.01 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 6 0.02 0.05 0.03 0.00 0.00 0.00 0.01 0.03 0.01 17 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.02 0.01 0.05 18 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.04 -0.03 0.02 19 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.04 -0.02 -0.10 0.00 0.00 0.00 -0.03 0.01 0.07 22 1 -0.17 -0.41 -0.26 0.00 0.00 0.00 0.13 0.32 0.20 23 1 -0.24 -0.21 0.15 0.01 0.01 0.00 0.43 0.38 -0.27 24 1 0.13 -0.07 -0.34 0.00 0.00 -0.01 0.19 -0.12 -0.51 25 1 -0.22 -0.54 -0.32 0.00 -0.01 0.00 -0.11 -0.28 -0.16 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3254.0624 3261.9465 3744.9788 Red. masses -- 1.0954 1.0931 1.0662 Frc consts -- 6.8337 6.8527 8.8102 IR Inten -- 6.9072 4.2001 32.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 9 1 0.06 0.02 0.03 0.81 0.24 0.44 0.00 0.00 0.00 10 1 -0.01 -0.06 -0.03 0.02 0.25 0.12 0.00 0.00 0.00 11 1 0.12 -0.11 0.01 -0.06 0.05 0.00 0.00 0.00 0.00 12 1 0.33 0.09 0.19 -0.04 -0.01 -0.02 0.00 0.00 0.00 13 1 0.06 0.80 0.40 0.00 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 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 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 -0.14 -0.44 28 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2050.757055 4982.353799 5948.100946 X 1.000000 0.000141 0.000404 Y -0.000148 0.999858 0.016876 Z -0.000401 -0.016876 0.999858 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04224 0.01738 0.01456 Rotational constants (GHZ): 0.88004 0.36223 0.30341 Zero-point vibrational energy 589049.9 (Joules/Mol) 140.78631 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.46 50.42 89.69 144.69 201.28 (Kelvin) 236.22 271.46 357.47 388.30 456.39 494.42 547.96 564.52 573.74 588.59 686.50 710.10 745.30 790.91 904.65 906.69 912.30 979.42 1021.59 1067.17 1077.39 1197.35 1210.69 1214.67 1252.31 1263.97 1270.46 1291.44 1293.75 1305.26 1306.24 1453.92 1472.03 1473.13 1535.13 1541.61 1608.45 1626.80 1638.03 1750.29 1750.44 1768.23 1772.86 1777.61 1791.86 1873.55 1924.49 1963.10 1999.87 2071.21 2121.64 2127.95 2166.98 2175.65 2230.01 2232.58 2379.60 2386.33 2407.78 2408.71 2520.15 4387.45 4607.64 4636.21 4637.57 4649.84 4651.47 4661.49 4666.33 4672.67 4681.86 4693.21 5388.18 Zero-point correction= 0.224357 (Hartree/Particle) Thermal correction to Energy= 0.238034 Thermal correction to Enthalpy= 0.238978 Thermal correction to Gibbs Free Energy= 0.182558 Sum of electronic and zero-point Energies= -688.760870 Sum of electronic and thermal Energies= -688.747193 Sum of electronic and thermal Enthalpies= -688.746249 Sum of electronic and thermal Free Energies= -688.802670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.369 53.278 118.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.475 Vibrational 147.591 47.317 44.314 Vibration 1 0.593 1.985 6.220 Vibration 2 0.594 1.982 5.521 Vibration 3 0.597 1.972 4.382 Vibration 4 0.604 1.949 3.443 Vibration 5 0.615 1.913 2.805 Vibration 6 0.623 1.886 2.501 Vibration 7 0.633 1.855 2.241 Vibration 8 0.662 1.765 1.742 Vibration 9 0.674 1.729 1.597 Vibration 10 0.704 1.641 1.324 Vibration 11 0.722 1.588 1.195 Vibration 12 0.751 1.511 1.036 Vibration 13 0.760 1.487 0.991 Vibration 14 0.765 1.473 0.967 Vibration 15 0.773 1.450 0.930 Vibration 16 0.834 1.301 0.718 Vibration 17 0.849 1.264 0.674 Vibration 18 0.873 1.210 0.615 Vibration 19 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.107036D-83 -83.970470 -193.349151 Total V=0 0.168457D+20 19.226488 44.270626 Vib (Bot) 0.315940D-98 -98.500396 -226.805543 Vib (Bot) 1 0.840361D+01 0.924466 2.128662 Vib (Bot) 2 0.590679D+01 0.771351 1.776102 Vib (Bot) 3 0.331175D+01 0.520057 1.197476 Vib (Bot) 4 0.204058D+01 0.309753 0.713233 Vib (Bot) 5 0.145352D+01 0.162420 0.373986 Vib (Bot) 6 0.122973D+01 0.089811 0.206798 Vib (Bot) 7 0.106128D+01 0.025832 0.059480 Vib (Bot) 8 0.786128D+00 -0.104507 -0.240636 Vib (Bot) 9 0.716129D+00 -0.145009 -0.333895 Vib (Bot) 10 0.593596D+00 -0.226509 -0.521556 Vib (Bot) 11 0.539102D+00 -0.268329 -0.617850 Vib (Bot) 12 0.474458D+00 -0.323802 -0.745581 Vib (Bot) 13 0.456790D+00 -0.340284 -0.783532 Vib (Bot) 14 0.447364D+00 -0.349339 -0.804384 Vib (Bot) 15 0.432772D+00 -0.363741 -0.837544 Vib (Bot) 16 0.351375D+00 -0.454229 -1.045900 Vib (Bot) 17 0.334910D+00 -0.475071 -1.093892 Vib (Bot) 18 0.312170D+00 -0.505609 -1.164207 Vib (Bot) 19 0.285563D+00 -0.544299 -1.253294 Vib (V=0) 0.497236D+05 4.696562 10.814234 Vib (V=0) 1 0.891847D+01 0.950291 2.188125 Vib (V=0) 2 0.642791D+01 0.808070 1.860649 Vib (V=0) 3 0.384928D+01 0.585380 1.347886 Vib (V=0) 4 0.260094D+01 0.415131 0.955874 Vib (V=0) 5 0.203711D+01 0.309015 0.711533 Vib (V=0) 6 0.182750D+01 0.261856 0.602947 Vib (V=0) 7 0.167317D+01 0.223540 0.514719 Vib (V=0) 8 0.143166D+01 0.155841 0.358837 Vib (V=0) 9 0.137341D+01 0.137799 0.317295 Vib (V=0) 10 0.127612D+01 0.105890 0.243821 Vib (V=0) 11 0.123528D+01 0.091764 0.211295 Vib (V=0) 12 0.118928D+01 0.075285 0.173350 Vib (V=0) 13 0.117724D+01 0.070866 0.163174 Vib (V=0) 14 0.117092D+01 0.068527 0.157790 Vib (V=0) 15 0.116128D+01 0.064937 0.149523 Vib (V=0) 16 0.111112D+01 0.045760 0.105366 Vib (V=0) 17 0.110180D+01 0.042103 0.096947 Vib (V=0) 18 0.108945D+01 0.037207 0.085672 Vib (V=0) 19 0.107580D+01 0.031732 0.073065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.279068D+07 6.445710 14.841796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003164 -0.000020544 -0.000018595 2 6 -0.000020250 -0.000000612 0.000003616 3 6 0.000003729 0.000009069 -0.000016427 4 6 -0.000004014 -0.000005258 0.000009195 5 6 -0.000011018 0.000001613 0.000009864 6 6 0.000010933 -0.000002706 -0.000001694 7 6 0.000009299 0.000009037 0.000002774 8 6 -0.000003642 -0.000006571 -0.000009989 9 1 -0.000001155 0.000001354 -0.000007294 10 1 0.000000046 -0.000002704 0.000000589 11 1 -0.000000160 0.000000689 0.000000821 12 1 0.000001981 0.000000452 -0.000000654 13 1 -0.000000357 0.000000763 0.000000730 14 8 0.000000560 0.000000652 -0.000000796 15 6 -0.000001368 0.000034262 0.000010459 16 6 -0.000018060 -0.000006860 -0.000028949 17 6 -0.000006558 -0.000009576 0.000051023 18 6 0.000036033 0.000030370 -0.000047162 19 6 -0.000016784 -0.000046649 0.000007780 20 6 0.000005255 0.000016192 0.000013910 21 1 -0.000000582 -0.000001867 -0.000002955 22 1 0.000001717 0.000004536 -0.000006789 23 1 0.000003485 -0.000004539 0.000014459 24 1 -0.000016744 0.000003900 -0.000018159 25 1 0.000013086 -0.000011658 0.000015383 26 8 0.000002699 -0.000002578 -0.000022769 27 1 -0.000000482 0.000001973 0.000029337 28 1 0.000009191 0.000007263 0.000012293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051023 RMS 0.000014764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039459 RMS 0.000007960 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 --- 0.00165 0.00293 0.00351 0.00851 0.00969 Eigenvalues --- 0.01005 0.01375 0.01492 0.01594 0.01609 Eigenvalues --- 0.01991 0.02037 0.02124 0.02244 0.02259 Eigenvalues --- 0.02288 0.02305 0.02320 0.02323 0.02385 Eigenvalues --- 0.02576 0.02587 0.03533 0.06306 0.07296 Eigenvalues --- 0.07966 0.11446 0.11466 0.11760 0.11822 Eigenvalues --- 0.12143 0.12248 0.12712 0.12722 0.13128 Eigenvalues --- 0.13179 0.15959 0.16845 0.17569 0.18402 Eigenvalues --- 0.18971 0.19493 0.19508 0.19633 0.19687 Eigenvalues --- 0.20073 0.21140 0.22344 0.28806 0.31197 Eigenvalues --- 0.32475 0.33500 0.34251 0.35142 0.35967 Eigenvalues --- 0.36277 0.36804 0.36838 0.36845 0.36859 Eigenvalues --- 0.36996 0.37026 0.37090 0.37860 0.39587 Eigenvalues --- 0.40811 0.42604 0.42753 0.43077 0.44628 Eigenvalues --- 0.48287 0.48457 0.48593 0.48702 0.50559 Eigenvalues --- 0.51949 0.52049 0.80822 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023060 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89323 -0.00001 0.00000 0.00000 0.00000 2.89323 R2 2.85995 -0.00001 0.00000 -0.00006 -0.00006 2.85989 R3 2.68808 0.00000 0.00000 -0.00002 -0.00002 2.68806 R4 2.08215 0.00001 0.00000 0.00003 0.00003 2.08217 R5 2.82358 0.00000 0.00000 0.00002 0.00002 2.82360 R6 2.32284 0.00000 0.00000 -0.00001 -0.00001 2.32283 R7 2.65121 0.00001 0.00000 0.00003 0.00003 2.65124 R8 2.65114 0.00001 0.00000 0.00001 0.00001 2.65115 R9 2.63091 0.00000 0.00000 0.00000 0.00000 2.63092 R10 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 R11 2.64213 0.00001 0.00000 0.00003 0.00003 2.64216 R12 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R13 2.63874 0.00001 0.00000 0.00000 0.00000 2.63875 R14 2.05502 0.00000 0.00000 0.00000 0.00000 2.05503 R15 2.63689 0.00001 0.00000 0.00003 0.00003 2.63692 R16 2.05490 0.00000 0.00000 0.00000 0.00000 2.05489 R17 2.05102 0.00001 0.00000 0.00001 0.00001 2.05103 R18 2.64954 0.00002 0.00000 0.00006 0.00006 2.64960 R19 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R20 2.63457 0.00000 0.00000 -0.00002 -0.00002 2.63455 R21 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R22 2.64288 0.00003 0.00000 0.00009 0.00009 2.64296 R23 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R24 2.63850 -0.00003 0.00000 -0.00009 -0.00009 2.63841 R25 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R26 2.63978 0.00002 0.00000 0.00006 0.00006 2.63984 R27 2.05503 0.00001 0.00000 0.00002 0.00002 2.05505 R28 2.05942 0.00000 0.00000 0.00000 0.00000 2.05941 R29 1.84075 -0.00003 0.00000 -0.00006 -0.00006 1.84069 A1 1.90703 0.00000 0.00000 0.00003 0.00003 1.90706 A2 1.85976 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.90232 -0.00001 0.00000 -0.00014 -0.00014 1.90218 A4 1.94742 0.00000 0.00000 0.00003 0.00003 1.94744 A5 1.91259 0.00000 0.00000 0.00004 0.00004 1.91264 A6 1.93347 0.00000 0.00000 0.00004 0.00004 1.93351 A7 2.07449 -0.00004 0.00000 -0.00013 -0.00013 2.07436 A8 2.09491 0.00002 0.00000 0.00007 0.00007 2.09498 A9 2.11365 0.00002 0.00000 0.00006 0.00006 2.11371 A10 2.04621 0.00001 0.00000 0.00001 0.00001 2.04621 A11 2.15008 -0.00001 0.00000 -0.00001 -0.00001 2.15007 A12 2.08689 0.00000 0.00000 0.00001 0.00001 2.08689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09844 A14 2.06684 0.00000 0.00000 0.00000 0.00000 2.06683 A15 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A16 2.09652 0.00000 0.00000 -0.00001 -0.00001 2.09651 A17 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 A18 2.09467 0.00000 0.00000 -0.00002 -0.00002 2.09466 A19 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A20 2.09665 0.00000 0.00000 -0.00001 -0.00001 2.09663 A21 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A22 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A23 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A24 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A25 2.09306 0.00000 0.00000 -0.00001 -0.00001 2.09305 A26 2.10724 0.00000 0.00000 0.00001 0.00001 2.10725 A27 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A28 2.07287 0.00001 0.00000 0.00001 0.00001 2.07288 A29 2.12008 0.00000 0.00000 0.00004 0.00004 2.12011 A30 2.08776 -0.00001 0.00000 -0.00006 -0.00006 2.08770 A31 2.09431 0.00001 0.00000 0.00004 0.00004 2.09435 A32 2.07848 0.00001 0.00000 0.00005 0.00005 2.07853 A33 2.11040 -0.00001 0.00000 -0.00009 -0.00009 2.11031 A34 2.09851 0.00000 0.00000 -0.00001 -0.00001 2.09850 A35 2.09065 0.00000 0.00000 -0.00001 -0.00001 2.09064 A36 2.09402 0.00000 0.00000 0.00002 0.00002 2.09404 A37 2.09304 0.00000 0.00000 -0.00003 -0.00003 2.09301 A38 2.09549 0.00000 0.00000 -0.00005 -0.00005 2.09544 A39 2.09465 0.00001 0.00000 0.00008 0.00008 2.09474 A40 2.09332 0.00001 0.00000 0.00004 0.00004 2.09336 A41 2.09656 0.00000 0.00000 0.00003 0.00003 2.09659 A42 2.09323 -0.00001 0.00000 -0.00007 -0.00007 2.09316 A43 2.09911 0.00000 0.00000 0.00001 0.00001 2.09912 A44 2.09007 0.00000 0.00000 0.00003 0.00003 2.09010 A45 2.09401 0.00000 0.00000 -0.00004 -0.00004 2.09397 A46 1.85233 0.00000 0.00000 0.00001 0.00001 1.85234 D1 1.40287 0.00000 0.00000 0.00006 0.00006 1.40293 D2 -1.72124 0.00000 0.00000 0.00005 0.00005 -1.72119 D3 -2.77393 0.00000 0.00000 0.00010 0.00010 -2.77382 D4 0.38515 0.00000 0.00000 0.00009 0.00009 0.38524 D5 -0.68671 0.00000 0.00000 0.00007 0.00007 -0.68663 D6 2.47237 0.00000 0.00000 0.00006 0.00006 2.47243 D7 0.96930 0.00001 0.00000 0.00021 0.00021 0.96952 D8 -2.24827 0.00000 0.00000 0.00002 0.00002 -2.24825 D9 -1.08269 0.00000 0.00000 0.00019 0.00019 -1.08250 D10 1.98292 0.00000 0.00000 0.00000 0.00000 1.98292 D11 3.05254 0.00000 0.00000 0.00009 0.00009 3.05263 D12 -0.16504 -0.00001 0.00000 -0.00010 -0.00010 -0.16514 D13 -2.93032 -0.00001 0.00000 0.00010 0.00010 -2.93022 D14 -0.85004 0.00000 0.00000 0.00015 0.00015 -0.84989 D15 1.28597 0.00001 0.00000 0.00025 0.00025 1.28622 D16 2.94560 0.00000 0.00000 0.00022 0.00022 2.94583 D17 -0.19113 0.00000 0.00000 0.00008 0.00008 -0.19104 D18 -0.21367 0.00000 0.00000 0.00023 0.00023 -0.21343 D19 2.93279 0.00000 0.00000 0.00009 0.00009 2.93288 D20 -3.13268 0.00000 0.00000 -0.00001 -0.00001 -3.13270 D21 0.01109 0.00000 0.00000 -0.00012 -0.00012 0.01098 D22 0.00423 0.00000 0.00000 0.00012 0.00012 0.00435 D23 -3.13518 0.00000 0.00000 0.00002 0.00002 -3.13516 D24 3.14049 0.00000 0.00000 0.00001 0.00001 3.14050 D25 -0.04191 0.00000 0.00000 0.00016 0.00016 -0.04175 D26 0.00387 0.00000 0.00000 -0.00013 -0.00013 0.00374 D27 3.10465 0.00000 0.00000 0.00001 0.00001 3.10467 D28 -0.00363 0.00000 0.00000 -0.00011 -0.00011 -0.00374 D29 3.13476 0.00000 0.00000 -0.00002 -0.00002 3.13473 D30 3.13572 0.00000 0.00000 0.00000 0.00000 3.13571 D31 -0.00909 0.00000 0.00000 0.00008 0.00008 -0.00900 D32 -0.00508 0.00000 0.00000 0.00011 0.00011 -0.00497 D33 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D34 3.13973 0.00000 0.00000 0.00002 0.00002 3.13975 D35 0.00495 0.00000 0.00000 -0.00008 -0.00008 0.00486 D36 0.01323 0.00000 0.00000 -0.00012 -0.00012 0.01312 D37 -3.13052 0.00000 0.00000 0.00005 0.00005 -3.13048 D38 -3.13517 0.00000 0.00000 -0.00001 -0.00001 -3.13518 D39 0.00426 0.00000 0.00000 0.00015 0.00015 0.00441 D40 -0.01262 0.00000 0.00000 0.00013 0.00013 -0.01249 D41 -3.11399 0.00000 0.00000 -0.00001 -0.00001 -3.11401 D42 3.13113 0.00000 0.00000 -0.00004 -0.00004 3.13109 D43 0.02976 0.00000 0.00000 -0.00018 -0.00018 0.02958 D44 3.09255 0.00000 0.00000 0.00003 0.00003 3.09258 D45 -0.04743 -0.00001 0.00000 -0.00061 -0.00061 -0.04804 D46 0.02550 0.00000 0.00000 0.00021 0.00021 0.02571 D47 -3.11448 -0.00001 0.00000 -0.00042 -0.00042 -3.11490 D48 -3.09379 0.00000 0.00000 0.00003 0.00003 -3.09376 D49 0.04909 0.00000 0.00000 0.00004 0.00004 0.04913 D50 -0.02882 0.00000 0.00000 -0.00015 -0.00015 -0.02897 D51 3.11406 0.00000 0.00000 -0.00014 -0.00014 3.11392 D52 -0.01021 0.00000 0.00000 -0.00028 -0.00028 -0.01049 D53 3.13415 0.00001 0.00000 0.00047 0.00047 3.13462 D54 3.12974 0.00001 0.00000 0.00036 0.00036 3.13010 D55 -0.00909 0.00002 0.00000 0.00112 0.00112 -0.00797 D56 -0.00198 0.00000 0.00000 0.00030 0.00030 -0.00168 D57 3.13922 0.00000 0.00000 -0.00020 -0.00020 3.13901 D58 3.13685 -0.00001 0.00000 -0.00045 -0.00045 3.13639 D59 -0.00514 -0.00001 0.00000 -0.00096 -0.00096 -0.00610 D60 -0.00126 0.00000 0.00000 -0.00025 -0.00025 -0.00151 D61 -3.12985 0.00000 0.00000 0.00001 0.00001 -3.12984 D62 3.14073 0.00000 0.00000 0.00026 0.00026 3.14099 D63 0.01214 0.00001 0.00000 0.00051 0.00051 0.01265 D64 0.01675 0.00000 0.00000 0.00017 0.00017 0.01692 D65 -3.12613 0.00000 0.00000 0.00017 0.00017 -3.12597 D66 -3.13782 0.00000 0.00000 -0.00008 -0.00008 -3.13790 D67 0.00248 0.00000 0.00000 -0.00009 -0.00009 0.00239 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-4.336354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4225 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4942 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2292 -DE/DX = 0.0 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3922 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0865 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0854 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4021 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3997 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0879 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0874 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3962 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3969 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0898 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9741 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.2648 -DE/DX = 0.0 ! ! A2 A(2,1,26) 106.5563 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.9951 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.5789 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.5836 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.7799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8594 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.0294 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1034 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2391 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.1906 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.5697 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2314 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4209 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3475 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1217 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8622 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0159 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8268 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.129 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0431 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3222 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.9938 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6839 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.9236 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.736 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.2996 -DE/DX = 0.0 ! ! A28 A(1,15,16) 118.7665 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.4714 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.6197 -DE/DX = 0.0 ! ! A31 A(15,16,17) 119.9949 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.0883 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.9168 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2356 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7856 -DE/DX = 0.0 ! ! A36 A(18,17,24) 119.9786 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.9224 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0628 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0148 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9384 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1242 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.9332 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2702 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7521 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9777 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.1305 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 80.3786 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -98.6196 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -158.9342 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 22.0675 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -39.3453 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 141.6564 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 55.537 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -128.8165 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -62.0335 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 113.6129 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 174.8976 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -9.4559 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -167.895 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -48.7039 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 73.6807 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 168.7707 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -10.9507 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -12.2422 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 168.0364 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.4895 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.6357 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2424 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.6324 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.9368 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -2.4013 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.2216 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 177.8835 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.2078 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.6082 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.6633 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.5207 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2912 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.9008 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.893 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.2835 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.7582 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.3658 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.6318 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.2441 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.7231 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -178.4186 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.4006 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 1.7051 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.1901 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -2.7175 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.4612 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.4464 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.2611 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 2.8126 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.6511 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.4226 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5847 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.5733 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.3211 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.5208 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1135 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.8638 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.7282 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.2946 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.0722 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.3273 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9505 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.6955 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.9595 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.1143 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.784 -DE/DX = 0.0 ! ! 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 2 days 1 hours 4 minutes 0.5 seconds. File lengths (MBytes): RWF= 32275 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 18:39:26 2018.