Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200527/Gau-30165.inp" -scrdir="/scratch/webmo-13362/200527/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30166. 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 16-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; ------------------------ trans Benzylideneacetone ------------------------ 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51451 B2 1.48607 B3 1.35394 B4 1.46258 B5 1.4083 B6 1.39449 B7 1.39674 B8 1.40175 B9 1.40831 B10 1.09104 B11 1.08863 B12 1.08758 B13 1.08924 B14 1.08937 B15 1.09624 B16 1.09559 B17 1.2376 B18 1.0912 B19 1.09973 B20 1.09828 A1 116.18053 A2 119.86372 A3 127.41545 A4 118.37519 A5 120.99319 A6 119.93059 A7 119.67035 A8 118.51047 A9 120.22085 A10 119.53642 A11 120.15947 A12 120.20146 A13 119.85318 A14 116.48584 A15 122.44916 A16 122.13111 A17 109.34277 A18 110.1833 A19 110.40484 D1 -177.83072 D2 179.69411 D3 169.88783 D4 -179.42917 D5 -0.02406 D6 -0.45494 D7 0.4938 D8 178.57762 D9 179.83903 D10 -179.87631 D11 179.46804 D12 -179.94427 D13 -9.13431 D14 -0.25115 D15 1.9001 D16 -179.6295 D17 -59.01314 D18 59.43263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,19) 1.0912 estimate D2E/DX2 ! ! R3 R(1,20) 1.0997 estimate D2E/DX2 ! ! R4 R(1,21) 1.0983 estimate D2E/DX2 ! ! R5 R(2,3) 1.4861 estimate D2E/DX2 ! ! R6 R(2,18) 1.2376 estimate D2E/DX2 ! ! R7 R(3,4) 1.3539 estimate D2E/DX2 ! ! R8 R(3,17) 1.0956 estimate D2E/DX2 ! ! R9 R(4,5) 1.4626 estimate D2E/DX2 ! ! R10 R(4,16) 1.0962 estimate D2E/DX2 ! ! R11 R(5,6) 1.4083 estimate D2E/DX2 ! ! R12 R(5,10) 1.4083 estimate D2E/DX2 ! ! R13 R(6,7) 1.3945 estimate D2E/DX2 ! ! R14 R(6,15) 1.0894 estimate D2E/DX2 ! ! R15 R(7,8) 1.3967 estimate D2E/DX2 ! ! R16 R(7,14) 1.0892 estimate D2E/DX2 ! ! R17 R(8,9) 1.4018 estimate D2E/DX2 ! ! R18 R(8,13) 1.0876 estimate D2E/DX2 ! ! R19 R(9,10) 1.3926 estimate D2E/DX2 ! ! R20 R(9,12) 1.0886 estimate D2E/DX2 ! ! R21 R(10,11) 1.091 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.3428 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.1833 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.4048 estimate D2E/DX2 ! ! A4 A(19,1,20) 109.6792 estimate D2E/DX2 ! ! A5 A(19,1,21) 109.8264 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.3814 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.1805 estimate D2E/DX2 ! ! A8 A(1,2,18) 121.6878 estimate D2E/DX2 ! ! A9 A(3,2,18) 122.1311 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8637 estimate D2E/DX2 ! ! A11 A(2,3,17) 117.6871 estimate D2E/DX2 ! ! A12 A(4,3,17) 122.4492 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.4154 estimate D2E/DX2 ! ! A14 A(3,4,16) 116.0921 estimate D2E/DX2 ! ! A15 A(5,4,16) 116.4858 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.3752 estimate D2E/DX2 ! ! A17 A(4,5,10) 123.1143 estimate D2E/DX2 ! ! A18 A(6,5,10) 118.5105 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.9932 estimate D2E/DX2 ! ! A20 A(5,6,15) 119.1536 estimate D2E/DX2 ! ! A21 A(7,6,15) 119.8532 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9306 estimate D2E/DX2 ! ! A23 A(6,7,14) 119.8679 estimate D2E/DX2 ! ! A24 A(8,7,14) 120.2015 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.6704 estimate D2E/DX2 ! ! A26 A(7,8,13) 120.1595 estimate D2E/DX2 ! ! A27 A(9,8,13) 120.1676 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.4478 estimate D2E/DX2 ! ! A29 A(8,9,12) 120.0155 estimate D2E/DX2 ! ! A30 A(10,9,12) 119.5364 estimate D2E/DX2 ! ! A31 A(5,10,9) 120.4442 estimate D2E/DX2 ! ! A32 A(5,10,11) 120.2209 estimate D2E/DX2 ! ! A33 A(9,10,11) 119.3285 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -179.6295 estimate D2E/DX2 ! ! D2 D(19,1,2,18) 0.6384 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -59.0131 estimate D2E/DX2 ! ! D4 D(20,1,2,18) 121.2547 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 59.4326 estimate D2E/DX2 ! ! D6 D(21,1,2,18) -120.2995 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.8307 estimate D2E/DX2 ! ! D8 D(1,2,3,17) 2.1171 estimate D2E/DX2 ! ! D9 D(18,2,3,4) 1.9001 estimate D2E/DX2 ! ! D10 D(18,2,3,17) -178.1521 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.6941 estimate D2E/DX2 ! ! D12 D(2,3,4,16) -1.2804 estimate D2E/DX2 ! ! D13 D(17,3,4,5) -0.2511 estimate D2E/DX2 ! ! D14 D(17,3,4,16) 178.7743 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 169.8878 estimate D2E/DX2 ! ! D16 D(3,4,5,10) -10.0313 estimate D2E/DX2 ! ! D17 D(16,4,5,6) -9.1343 estimate D2E/DX2 ! ! D18 D(16,4,5,10) 170.9465 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -179.4292 estimate D2E/DX2 ! ! D20 D(4,5,6,15) 0.4916 estimate D2E/DX2 ! ! D21 D(10,5,6,7) 0.4938 estimate D2E/DX2 ! ! D22 D(10,5,6,15) -179.5854 estimate D2E/DX2 ! ! D23 D(4,5,10,9) 179.4293 estimate D2E/DX2 ! ! D24 D(4,5,10,11) -1.5033 estimate D2E/DX2 ! ! D25 D(6,5,10,9) -0.4897 estimate D2E/DX2 ! ! D26 D(6,5,10,11) 178.5776 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.0241 estimate D2E/DX2 ! ! D28 D(5,6,7,14) -179.9473 estimate D2E/DX2 ! ! D29 D(15,6,7,8) -179.9443 estimate D2E/DX2 ! ! D30 D(15,6,7,14) 0.1325 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.4549 estimate D2E/DX2 ! ! D32 D(6,7,8,13) -179.8763 estimate D2E/DX2 ! ! D33 D(14,7,8,9) 179.468 estimate D2E/DX2 ! ! D34 D(14,7,8,13) 0.0467 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 0.4586 estimate D2E/DX2 ! ! D36 D(7,8,9,12) -179.3599 estimate D2E/DX2 ! ! D37 D(13,8,9,10) 179.8799 estimate D2E/DX2 ! ! D38 D(13,8,9,12) 0.0615 estimate D2E/DX2 ! ! D39 D(8,9,10,5) 0.0197 estimate D2E/DX2 ! ! D40 D(8,9,10,11) -179.0559 estimate D2E/DX2 ! ! D41 D(12,9,10,5) 179.839 estimate D2E/DX2 ! ! D42 D(12,9,10,11) 0.7634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 126. 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 1.514510 3 6 0 1.333614 0.000000 2.170167 4 6 0 1.420962 -0.044444 3.520551 5 6 0 2.637449 -0.057917 4.332405 6 6 0 2.514576 0.111517 5.725065 7 6 0 3.639259 0.119504 6.549460 8 6 0 4.910925 -0.042730 5.994995 9 6 0 5.046893 -0.222399 4.611472 10 6 0 3.924419 -0.230522 3.787189 11 1 0 4.050019 -0.387287 2.714805 12 1 0 6.034515 -0.359797 4.174633 13 1 0 5.790459 -0.039108 6.634705 14 1 0 3.522929 0.251069 7.624450 15 1 0 1.523423 0.239067 6.158749 16 1 0 0.469614 -0.056838 4.065090 17 1 0 2.218186 0.035839 1.524741 18 8 0 -1.053090 -0.004924 2.164610 19 1 0 -1.029583 0.006658 -0.361425 20 1 0 0.531418 0.884888 -0.379433 21 1 0 0.523485 -0.886317 -0.382917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514510 0.000000 3 C 2.547185 1.486073 0.000000 4 C 3.796760 2.458721 1.353936 0.000000 5 C 5.072399 3.860055 2.525592 1.462577 0.000000 6 C 6.253950 4.905538 3.747587 2.465805 1.408299 7 C 7.493591 6.213631 4.950605 3.757926 2.439351 8 C 7.749772 6.647838 5.237202 4.278167 2.816580 9 C 6.840049 5.925518 4.449480 3.790667 2.431121 10 C 5.458663 4.540845 3.062706 2.524484 1.408312 11 H 4.891095 4.241857 2.797405 2.771048 2.172663 12 H 7.346590 6.604626 5.123066 4.670348 3.414100 13 H 8.806262 7.729640 6.308494 5.365677 3.904153 14 H 8.402756 7.057296 5.882631 4.620344 3.423026 15 H 6.348871 4.893559 4.000246 2.655365 2.159811 16 H 4.092521 2.594075 2.083378 1.096239 2.184255 17 H 2.691927 2.218499 1.095594 2.150644 2.840344 18 O 2.407189 1.237600 2.386716 2.821537 4.280448 19 H 1.091198 2.139911 3.463193 4.591026 5.956789 20 H 1.099728 2.156954 2.815494 4.106680 5.246491 21 H 1.098281 2.158663 2.821366 4.092832 5.233484 6 7 8 9 10 6 C 0.000000 7 C 1.394490 0.000000 8 C 2.416431 1.396741 0.000000 9 C 2.786434 2.419530 1.401750 0.000000 10 C 2.420745 2.798923 2.425462 1.392644 0.000000 11 H 3.415853 3.889748 3.408742 2.149021 1.091035 12 H 3.875041 3.406873 2.162569 1.088625 2.149263 13 H 3.403166 2.158723 1.087577 2.163321 3.409852 14 H 2.154975 1.089241 2.160550 3.409498 3.888148 15 H 1.089374 2.154927 3.403144 3.875804 3.407285 16 H 2.639267 4.031109 4.842517 4.612746 3.470313 17 H 4.211448 5.222475 5.219213 4.194780 2.846199 18 O 5.041691 6.423437 7.088213 6.576034 5.240158 19 H 7.043963 8.340932 8.700353 7.855300 6.466018 20 H 6.464976 7.632434 7.789344 6.820904 5.487926 21 H 6.501350 7.666653 7.787106 6.770962 5.420904 11 12 13 14 15 11 H 0.000000 12 H 2.463753 0.000000 13 H 4.303019 2.492861 0.000000 14 H 4.978949 4.310738 2.491083 0.000000 15 H 4.317030 4.964404 4.302501 2.479203 0.000000 16 H 3.840802 5.574218 5.908860 4.699636 2.362515 17 H 2.225062 4.662920 6.235261 6.241405 4.690206 18 O 5.146906 7.375655 8.174172 7.128488 4.759317 19 H 5.951532 8.403070 9.770410 9.195613 7.006035 20 H 4.855233 7.250713 8.815294 8.568139 6.644470 21 H 4.720313 7.170770 8.815089 8.626021 6.712657 16 17 18 19 20 16 H 0.000000 17 H 3.085364 0.000000 18 O 2.435806 3.333518 0.000000 19 H 4.673935 3.755859 2.526171 0.000000 20 H 4.543617 2.681781 3.126433 1.791183 0.000000 21 H 4.525009 2.713216 3.122873 1.791616 1.771226 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.056998 0.944872 0.091834 2 6 0 -2.972208 -0.108486 0.005752 3 6 0 -1.571983 0.386594 0.057509 4 6 0 -0.543538 -0.486431 -0.057687 5 6 0 0.886914 -0.182341 -0.036048 6 6 0 1.797687 -1.253401 0.045375 7 6 0 3.172933 -1.025384 0.081551 8 6 0 3.664119 0.281359 0.036346 9 6 0 2.769088 1.356299 -0.054918 10 6 0 1.395465 1.129790 -0.091089 11 1 0 0.715922 1.978932 -0.177913 12 1 0 3.146172 2.376488 -0.101030 13 1 0 4.736041 0.463377 0.062306 14 1 0 3.860959 -1.867523 0.143743 15 1 0 1.415937 -2.273053 0.081622 16 1 0 -0.817285 -1.542554 -0.164490 17 1 0 -1.417232 1.463211 0.188944 18 8 0 -3.241387 -1.311240 -0.106401 19 1 0 -5.034361 0.461396 0.050280 20 1 0 -3.963161 1.510358 1.030355 21 1 0 -3.960755 1.662060 -0.734361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5181198 0.4754583 0.4205146 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.9828520308 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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) = -459.356189383 A.U. after 15 cycles NFock= 15 Conv=0.72D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.11118995D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298111868 words. Actual scratch disk usage= 275742588 words. GetIJB would need an additional 47581108 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7000632447D-01 E2= -0.1910874979D+00 alpha-beta T2 = 0.3748927701D+00 E2= -0.1059903876D+01 beta-beta T2 = 0.7000632447D-01 E2= -0.1910874979D+00 ANorm= 0.1230814941D+01 E2 = -0.1442078871D+01 EUMP2 = -0.46079826825406D+03 IDoAtm=111111111111111111111 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=4.41D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=2.80D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.79D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.20D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.35D-05 Max=3.55D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.15D-06 Max=2.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.17D-06 Max=6.77D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.01D-07 Max=2.30D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=5.43D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.16D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-08 Max=4.74D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.89D-09 Max=1.94D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.11D-09 Max=4.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.18D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.91D-10 Max=4.63D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.17D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.93D-11 Max=2.95D-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. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53969 -11.33094 -11.26496 -11.25602 -11.25100 Alpha occ. eigenvalues -- -11.25024 -11.24999 -11.24716 -11.24613 -11.23765 Alpha occ. eigenvalues -- -11.23235 -1.35844 -1.16416 -1.08497 -1.02640 Alpha occ. eigenvalues -- -1.02221 -0.98586 -0.87295 -0.83482 -0.79400 Alpha occ. eigenvalues -- -0.72135 -0.70770 -0.66401 -0.64713 -0.62871 Alpha occ. eigenvalues -- -0.60661 -0.59426 -0.59349 -0.58161 -0.54748 Alpha occ. eigenvalues -- -0.53588 -0.51854 -0.50513 -0.49537 -0.49035 Alpha occ. eigenvalues -- -0.40881 -0.40582 -0.34388 -0.31057 Alpha virt. eigenvalues -- 0.06567 0.13388 0.16985 0.22743 0.24039 Alpha virt. eigenvalues -- 0.24697 0.26106 0.28253 0.30018 0.30773 Alpha virt. eigenvalues -- 0.31402 0.34031 0.34287 0.36339 0.37177 Alpha virt. eigenvalues -- 0.40622 0.43677 0.45963 0.46284 0.48788 Alpha virt. eigenvalues -- 0.50233 0.54142 0.57246 0.59474 0.68610 Alpha virt. eigenvalues -- 0.72824 0.73507 0.74480 0.75409 0.76312 Alpha virt. eigenvalues -- 0.76800 0.78306 0.79414 0.81396 0.81805 Alpha virt. eigenvalues -- 0.82365 0.83004 0.83239 0.84394 0.86624 Alpha virt. eigenvalues -- 0.87016 0.87900 0.90131 0.94362 0.96002 Alpha virt. eigenvalues -- 0.96779 0.98035 1.01589 1.04655 1.08207 Alpha virt. eigenvalues -- 1.09764 1.09907 1.10358 1.13066 1.14110 Alpha virt. eigenvalues -- 1.15395 1.16304 1.18100 1.18149 1.19008 Alpha virt. eigenvalues -- 1.20569 1.21349 1.24827 1.25719 1.26355 Alpha virt. eigenvalues -- 1.31380 1.33576 1.34841 1.38614 1.40084 Alpha virt. eigenvalues -- 1.43464 1.46326 1.49591 1.50380 1.55966 Alpha virt. eigenvalues -- 1.57930 1.62565 1.66783 1.68394 1.69267 Alpha virt. eigenvalues -- 1.70363 1.71118 1.74620 1.76040 1.78083 Alpha virt. eigenvalues -- 1.79150 1.85216 1.93246 2.00880 2.06639 Alpha virt. eigenvalues -- 2.09296 2.09547 2.10782 2.11939 2.15271 Alpha virt. eigenvalues -- 2.17396 2.21090 2.22448 2.26517 2.26968 Alpha virt. eigenvalues -- 2.28997 2.32792 2.36050 2.37231 2.42438 Alpha virt. eigenvalues -- 2.44174 2.44840 2.46504 2.49938 2.51810 Alpha virt. eigenvalues -- 2.53250 2.57621 2.61734 2.62613 2.63906 Alpha virt. eigenvalues -- 2.70169 2.72208 2.77610 2.80294 2.85865 Alpha virt. eigenvalues -- 2.91186 2.95701 2.96133 2.99507 3.01804 Alpha virt. eigenvalues -- 3.06835 3.09507 3.09849 3.12707 3.25504 Alpha virt. eigenvalues -- 3.28939 3.33808 3.45234 3.56719 3.78416 Alpha virt. eigenvalues -- 4.38054 4.49441 4.51332 4.53033 4.59384 Alpha virt. eigenvalues -- 4.63794 4.68104 4.74094 4.82513 4.94281 Alpha virt. eigenvalues -- 5.13520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267957 0.352228 -0.116960 0.005972 0.000048 0.000000 2 C 0.352228 4.349331 0.344160 -0.032825 0.002001 -0.000106 3 C -0.116960 0.344160 5.318534 0.598314 -0.051886 0.002644 4 C 0.005972 -0.032825 0.598314 4.916053 0.358230 -0.037958 5 C 0.000048 0.002001 -0.051886 0.358230 4.781485 0.547727 6 C 0.000000 -0.000106 0.002644 -0.037958 0.547727 4.929561 7 C 0.000000 0.000001 -0.000133 0.003834 -0.040897 0.537853 8 C 0.000000 0.000000 0.000021 0.000040 -0.026765 -0.046196 9 C 0.000000 0.000000 0.000008 0.003385 -0.037711 -0.035081 10 C -0.000009 0.000124 -0.009020 -0.042142 0.552833 -0.041851 11 H 0.000006 0.000036 0.001703 -0.002437 -0.030131 0.002588 12 H 0.000000 0.000000 0.000001 -0.000097 0.001713 0.000272 13 H 0.000000 0.000000 0.000000 0.000003 0.000242 0.002355 14 H 0.000000 0.000000 0.000001 -0.000110 0.001669 -0.027656 15 H 0.000000 -0.000004 0.000099 -0.000804 -0.034363 0.379162 16 H 0.000548 -0.004674 -0.036136 0.383061 -0.039005 -0.000313 17 H 0.001283 -0.027067 0.376312 -0.033238 -0.001908 0.000064 18 O -0.068766 0.571984 -0.096921 0.005180 0.001068 -0.000025 19 H 0.382139 -0.035269 0.005168 -0.000082 -0.000001 0.000000 20 H 0.374477 -0.031048 0.002363 -0.000328 -0.000005 0.000000 21 H 0.374553 -0.030459 0.002415 -0.000448 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000009 0.000006 0.000000 2 C 0.000001 0.000000 0.000000 0.000124 0.000036 0.000000 3 C -0.000133 0.000021 0.000008 -0.009020 0.001703 0.000001 4 C 0.003834 0.000040 0.003385 -0.042142 -0.002437 -0.000097 5 C -0.040897 -0.026765 -0.037711 0.552833 -0.030131 0.001713 6 C 0.537853 -0.046196 -0.035081 -0.041851 0.002588 0.000272 7 C 4.901253 0.550637 -0.042214 -0.033581 0.000084 0.002306 8 C 0.550637 4.891296 0.542270 -0.045570 0.002316 -0.028852 9 C -0.042214 0.542270 4.901653 0.546696 -0.029252 0.381975 10 C -0.033581 -0.045570 0.546696 4.917757 0.377405 -0.029165 11 H 0.000084 0.002316 -0.029252 0.377405 0.466979 -0.001294 12 H 0.002306 -0.028852 0.381975 -0.029165 -0.001294 0.466886 13 H -0.029189 0.381286 -0.029382 0.002345 -0.000099 -0.001291 14 H 0.380764 -0.028829 0.002312 0.000250 0.000009 -0.000101 15 H -0.027409 0.002307 0.000119 0.002495 -0.000103 0.000010 16 H 0.000174 -0.000003 -0.000068 0.002123 -0.000015 0.000001 17 H 0.000002 -0.000002 0.000018 0.000965 0.001520 0.000002 18 O 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 -0.000001 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000548 0.001283 -0.068766 2 C 0.000000 0.000000 -0.000004 -0.004674 -0.027067 0.571984 3 C 0.000000 0.000001 0.000099 -0.036136 0.376312 -0.096921 4 C 0.000003 -0.000110 -0.000804 0.383061 -0.033238 0.005180 5 C 0.000242 0.001669 -0.034363 -0.039005 -0.001908 0.001068 6 C 0.002355 -0.027656 0.379162 -0.000313 0.000064 -0.000025 7 C -0.029189 0.380764 -0.027409 0.000174 0.000002 0.000000 8 C 0.381286 -0.028829 0.002307 -0.000003 -0.000002 0.000000 9 C -0.029382 0.002312 0.000119 -0.000068 0.000018 0.000000 10 C 0.002345 0.000250 0.002495 0.002123 0.000965 -0.000001 11 H -0.000099 0.000009 -0.000103 -0.000015 0.001520 0.000001 12 H -0.001291 -0.000101 0.000010 0.000001 0.000002 0.000000 13 H 0.465189 -0.001290 -0.000099 0.000000 0.000000 0.000000 14 H -0.001290 0.464238 -0.001295 -0.000005 0.000000 0.000000 15 H -0.000099 -0.001295 0.459463 0.003051 0.000006 -0.000001 16 H 0.000000 -0.000005 0.003051 0.425445 0.002685 0.012463 17 H 0.000000 0.000000 0.000006 0.002685 0.481403 0.001988 18 O 0.000000 0.000000 -0.000001 0.012463 0.001988 8.150741 19 H 0.000000 0.000000 0.000000 -0.000003 -0.000058 0.004466 20 H 0.000000 0.000000 0.000000 -0.000017 0.000328 0.001176 21 H 0.000000 0.000000 0.000000 -0.000020 0.000351 0.001131 19 20 21 1 C 0.382139 0.374477 0.374553 2 C -0.035269 -0.031048 -0.030459 3 C 0.005168 0.002363 0.002415 4 C -0.000082 -0.000328 -0.000448 5 C -0.000001 -0.000005 -0.000001 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000001 11 H 0.000000 -0.000002 -0.000002 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000003 -0.000017 -0.000020 17 H -0.000058 0.000328 0.000351 18 O 0.004466 0.001176 0.001131 19 H 0.470524 -0.018704 -0.018314 20 H -0.018704 0.513267 -0.025901 21 H -0.018314 -0.025901 0.511080 Mulliken charges: 1 1 C -0.573476 2 C 0.541587 3 C -0.340687 4 C -0.123604 5 C 0.015656 6 C -0.213039 7 C -0.203484 8 C -0.193955 9 C -0.204727 10 C -0.201653 11 H 0.210688 12 H 0.207636 13 H 0.209931 14 H 0.210044 15 H 0.217368 16 H 0.250710 17 H 0.195347 18 O -0.584484 19 H 0.210134 20 H 0.184394 21 H 0.185615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006667 2 C 0.541587 3 C -0.145340 4 C 0.127106 5 C 0.015656 6 C 0.004329 7 C 0.006560 8 C 0.015976 9 C 0.002909 10 C 0.009035 18 O -0.584484 Electronic spatial extent (au): = 2540.3701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4527 Y= 2.7974 Z= 0.2336 Tot= 3.7277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3345 YY= -61.5585 ZZ= -69.0322 XY= -10.7948 XZ= -0.7040 YZ= -0.5109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9739 YY= 2.7499 ZZ= -4.7238 XY= -10.7948 XZ= -0.7040 YZ= -0.5109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.8889 YYY= 1.5553 ZZZ= -0.2444 XYY= 16.8680 XXY= 34.9872 XXZ= 4.5015 XZZ= -15.0861 YZZ= -1.1694 YYZ= 0.0732 XYZ= -0.2415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2711.7323 YYYY= -430.9197 ZZZZ= -80.4466 XXXY= -103.0197 XXXZ= -3.1823 YYYX= -6.8023 YYYZ= -2.5961 ZZZX= 0.1492 ZZZY= 1.4675 XXYY= -566.7799 XXZZ= -521.6148 YYZZ= -94.5690 XXYZ= -6.7076 YYXZ= -0.6540 ZZXY= 1.1734 N-N= 5.239828520308D+02 E-N=-2.119772410355D+03 KE= 4.582076070036D+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 0.000859546 0.001392052 -0.000313442 2 6 -0.004172203 -0.000528822 0.002219980 3 6 0.001821091 -0.000180304 0.002455774 4 6 -0.001327503 0.000391925 -0.002792281 5 6 0.000249573 0.000308076 0.001108092 6 6 0.000064617 -0.000338010 -0.001293244 7 6 0.000298396 0.000030551 -0.000104960 8 6 -0.000011901 -0.000477487 -0.001863731 9 6 0.000145974 0.000428747 0.001851484 10 6 -0.000405182 -0.000178369 -0.000980839 11 1 -0.000632252 0.000273099 0.002385630 12 1 -0.000582552 0.000133511 0.000633049 13 1 -0.000039819 -0.000055948 -0.000285162 14 1 0.000207653 -0.000015651 -0.001345059 15 1 0.000340652 -0.000099357 -0.000444970 16 1 0.002656882 -0.000051402 -0.002354871 17 1 -0.003852466 -0.000169224 0.003574613 18 8 0.006286015 0.000101222 -0.004321564 19 1 0.000536956 -0.000171016 -0.000165008 20 1 -0.001389948 -0.002415427 0.001040232 21 1 -0.001053529 0.001621832 0.000996277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006286015 RMS 0.001680039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007619335 RMS 0.001371215 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00574 0.00725 0.00950 0.01261 0.01762 Eigenvalues --- 0.01866 0.01978 0.01999 0.02062 0.02080 Eigenvalues --- 0.02096 0.02112 0.02123 0.02142 0.02148 Eigenvalues --- 0.02698 0.07313 0.07345 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23470 0.25000 0.25000 Eigenvalues --- 0.25000 0.30902 0.33712 0.33873 0.33884 Eigenvalues --- 0.34102 0.34174 0.34675 0.34693 0.34885 Eigenvalues --- 0.34900 0.34972 0.35094 0.36644 0.41050 Eigenvalues --- 0.41622 0.44741 0.45113 0.46073 0.46720 Eigenvalues --- 0.54192 0.87992 RFO step: Lambda=-4.18856134D-04 EMin= 5.74005548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01418213 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00013125 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 -0.00156 0.00000 -0.00504 -0.00504 2.85697 R2 2.06207 -0.00045 0.00000 -0.00130 -0.00130 2.06076 R3 2.07818 -0.00297 0.00000 -0.00881 -0.00881 2.06937 R4 2.07545 -0.00216 0.00000 -0.00636 -0.00636 2.06909 R5 2.80827 -0.00072 0.00000 -0.00212 -0.00212 2.80616 R6 2.33872 -0.00762 0.00000 -0.00866 -0.00866 2.33007 R7 2.55857 -0.00542 0.00000 -0.01000 -0.01000 2.54857 R8 2.07037 -0.00522 0.00000 -0.01526 -0.01526 2.05511 R9 2.76387 -0.00049 0.00000 -0.00134 -0.00134 2.76253 R10 2.07159 -0.00347 0.00000 -0.01018 -0.01018 2.06141 R11 2.66130 -0.00244 0.00000 -0.00548 -0.00548 2.65581 R12 2.66132 -0.00133 0.00000 -0.00302 -0.00302 2.65831 R13 2.63520 -0.00036 0.00000 -0.00073 -0.00074 2.63447 R14 2.05862 -0.00050 0.00000 -0.00143 -0.00143 2.05719 R15 2.63946 -0.00076 0.00000 -0.00163 -0.00163 2.63783 R16 2.05837 -0.00135 0.00000 -0.00387 -0.00387 2.05450 R17 2.64892 -0.00303 0.00000 -0.00670 -0.00670 2.64222 R18 2.05522 -0.00020 0.00000 -0.00057 -0.00057 2.05465 R19 2.63172 -0.00029 0.00000 -0.00064 -0.00064 2.63107 R20 2.05720 -0.00080 0.00000 -0.00228 -0.00228 2.05492 R21 2.06176 -0.00246 0.00000 -0.00707 -0.00707 2.05468 A1 1.90839 0.00059 0.00000 0.00403 0.00403 1.91242 A2 1.92306 0.00000 0.00000 0.00028 0.00027 1.92334 A3 1.92693 -0.00053 0.00000 -0.00400 -0.00400 1.92293 A4 1.91426 -0.00007 0.00000 0.00085 0.00084 1.91510 A5 1.91683 -0.00013 0.00000 -0.00133 -0.00133 1.91550 A6 1.87416 0.00014 0.00000 0.00009 0.00009 1.87425 A7 2.02773 0.00107 0.00000 0.00428 0.00423 2.03197 A8 2.12385 -0.00097 0.00000 -0.00385 -0.00390 2.11995 A9 2.13159 -0.00009 0.00000 -0.00035 -0.00040 2.13119 A10 2.09202 0.00145 0.00000 0.00660 0.00659 2.09861 A11 2.05403 -0.00009 0.00000 0.00068 0.00068 2.05471 A12 2.13714 -0.00137 0.00000 -0.00728 -0.00728 2.12986 A13 2.22382 -0.00013 0.00000 -0.00057 -0.00057 2.22325 A14 2.02619 -0.00068 0.00000 -0.00437 -0.00437 2.02182 A15 2.03306 0.00081 0.00000 0.00496 0.00496 2.03802 A16 2.06604 0.00049 0.00000 0.00197 0.00198 2.06801 A17 2.14875 -0.00022 0.00000 -0.00088 -0.00088 2.14787 A18 2.06840 -0.00027 0.00000 -0.00109 -0.00110 2.06730 A19 2.11173 -0.00029 0.00000 -0.00124 -0.00125 2.11048 A20 2.07962 -0.00014 0.00000 -0.00113 -0.00113 2.07849 A21 2.09183 0.00043 0.00000 0.00237 0.00237 2.09421 A22 2.09318 0.00047 0.00000 0.00223 0.00223 2.09541 A23 2.09209 -0.00018 0.00000 -0.00078 -0.00078 2.09131 A24 2.09791 -0.00029 0.00000 -0.00145 -0.00145 2.09646 A25 2.08864 -0.00030 0.00000 -0.00138 -0.00139 2.08726 A26 2.09718 0.00037 0.00000 0.00207 0.00207 2.09924 A27 2.09732 -0.00007 0.00000 -0.00066 -0.00066 2.09666 A28 2.10221 -0.00013 0.00000 -0.00073 -0.00073 2.10148 A29 2.09467 -0.00029 0.00000 -0.00185 -0.00185 2.09282 A30 2.08630 0.00042 0.00000 0.00257 0.00257 2.08888 A31 2.10215 0.00052 0.00000 0.00223 0.00223 2.10438 A32 2.09825 -0.00062 0.00000 -0.00334 -0.00334 2.09491 A33 2.08268 0.00009 0.00000 0.00109 0.00109 2.08376 D1 -3.13513 -0.00008 0.00000 0.00514 0.00513 -3.13000 D2 0.01114 -0.00021 0.00000 -0.01221 -0.01220 -0.00106 D3 -1.02997 0.00020 0.00000 0.00892 0.00892 -1.02106 D4 2.11629 0.00007 0.00000 -0.00842 -0.00842 2.10788 D5 1.03730 0.00004 0.00000 0.00673 0.00672 1.04402 D6 -2.09962 -0.00009 0.00000 -0.01062 -0.01061 -2.11023 D7 -3.10373 -0.00023 0.00000 -0.02275 -0.02277 -3.12650 D8 0.03695 -0.00012 0.00000 -0.01702 -0.01702 0.01993 D9 0.03316 -0.00010 0.00000 -0.00533 -0.00533 0.02784 D10 -3.10934 0.00001 0.00000 0.00040 0.00042 -3.10892 D11 3.13625 0.00003 0.00000 0.00207 0.00206 3.13831 D12 -0.02235 0.00007 0.00000 0.00342 0.00341 -0.01894 D13 -0.00438 -0.00008 0.00000 -0.00395 -0.00394 -0.00833 D14 3.12020 -0.00005 0.00000 -0.00260 -0.00259 3.11761 D15 2.96510 -0.00006 0.00000 -0.00513 -0.00512 2.95998 D16 -0.17508 -0.00008 0.00000 -0.00586 -0.00586 -0.18094 D17 -0.15942 -0.00008 0.00000 -0.00641 -0.00641 -0.16583 D18 2.98358 -0.00010 0.00000 -0.00714 -0.00714 2.97644 D19 -3.13163 0.00004 0.00000 0.00197 0.00197 -3.12966 D20 0.00858 -0.00002 0.00000 -0.00086 -0.00086 0.00772 D21 0.00862 0.00005 0.00000 0.00267 0.00267 0.01129 D22 -3.13436 -0.00001 0.00000 -0.00016 -0.00016 -3.13452 D23 3.13163 -0.00002 0.00000 -0.00081 -0.00081 3.13082 D24 -0.02624 -0.00004 0.00000 -0.00200 -0.00200 -0.02823 D25 -0.00855 -0.00003 0.00000 -0.00155 -0.00155 -0.01010 D26 3.11677 -0.00006 0.00000 -0.00273 -0.00273 3.11404 D27 -0.00042 -0.00008 0.00000 -0.00392 -0.00393 -0.00435 D28 -3.14067 -0.00010 0.00000 -0.00444 -0.00444 3.13807 D29 -3.14062 -0.00002 0.00000 -0.00107 -0.00107 3.14150 D30 0.00231 -0.00004 0.00000 -0.00158 -0.00158 0.00073 D31 -0.00794 0.00008 0.00000 0.00396 0.00396 -0.00398 D32 -3.13943 0.00003 0.00000 0.00140 0.00140 -3.13803 D33 3.13231 0.00010 0.00000 0.00448 0.00448 3.13679 D34 0.00081 0.00004 0.00000 0.00192 0.00192 0.00273 D35 0.00800 -0.00006 0.00000 -0.00287 -0.00286 0.00514 D36 -3.13042 -0.00003 0.00000 -0.00106 -0.00106 -3.13148 D37 3.13950 -0.00001 0.00000 -0.00029 -0.00029 3.13921 D38 0.00107 0.00003 0.00000 0.00152 0.00152 0.00259 D39 0.00034 0.00003 0.00000 0.00166 0.00167 0.00201 D40 -3.12512 0.00006 0.00000 0.00288 0.00288 -3.12224 D41 3.13878 -0.00001 0.00000 -0.00014 -0.00014 3.13864 D42 0.01332 0.00002 0.00000 0.00107 0.00107 0.01440 Item Value Threshold Converged? Maximum Force 0.007619 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.043405 0.001800 NO RMS Displacement 0.014158 0.001200 NO Predicted change in Energy=-2.100067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005843 0.012381 0.002425 2 6 0 0.002257 -0.015308 1.514013 3 6 0 1.330431 -0.013115 2.178117 4 6 0 1.417292 -0.054372 3.523330 5 6 0 2.633521 -0.062628 4.334362 6 6 0 2.514213 0.115025 5.723371 7 6 0 3.641719 0.129978 6.543141 8 6 0 4.911642 -0.037982 5.988560 9 6 0 5.043411 -0.225571 4.609276 10 6 0 3.918256 -0.239339 3.789311 11 1 0 4.038248 -0.404590 2.721369 12 1 0 6.029458 -0.366356 4.172966 13 1 0 5.793163 -0.030232 6.624978 14 1 0 3.528981 0.271986 7.615109 15 1 0 1.524352 0.246034 6.157079 16 1 0 0.468186 -0.069525 4.060852 17 1 0 2.213077 0.027198 1.544077 18 8 0 -1.050988 -0.025093 2.155042 19 1 0 -1.020775 0.019940 -0.365278 20 1 0 0.534193 0.901175 -0.358212 21 1 0 0.532991 -0.863348 -0.390065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511846 0.000000 3 C 2.547316 1.484954 0.000000 4 C 3.793866 2.457887 1.348646 0.000000 5 C 5.067149 3.857482 2.519899 1.461867 0.000000 6 C 6.247533 4.903632 3.739864 2.464165 1.405396 7 C 7.484276 6.209583 4.941251 3.755172 2.435623 8 C 7.739716 6.642601 5.229260 4.276460 2.815459 9 C 6.830577 5.919299 4.443185 3.789107 2.430987 10 C 5.450765 4.534558 3.056789 2.521860 1.406716 11 H 4.881271 4.230659 2.789381 2.763187 2.166089 12 H 7.336266 6.597001 5.117134 4.668130 3.413311 13 H 8.795061 7.723780 6.300067 5.363679 3.902730 14 H 8.392428 7.052921 5.871609 4.616102 3.417179 15 H 6.343518 4.893172 3.992105 2.652987 2.155881 16 H 4.085498 2.589675 2.071555 1.090853 2.182552 17 H 2.692358 2.211434 1.087518 2.134800 2.823214 18 O 2.398344 1.233020 2.381561 2.822317 4.280941 19 H 1.090507 2.139993 3.463830 4.590312 5.953765 20 H 1.095065 2.151307 2.811207 4.093813 5.230329 21 H 1.094913 2.150898 2.820349 4.092810 5.231979 6 7 8 9 10 6 C 0.000000 7 C 1.394101 0.000000 8 C 2.416900 1.395878 0.000000 9 C 2.784611 2.414744 1.398205 0.000000 10 C 2.416092 2.792212 2.421581 1.392303 0.000000 11 H 3.406566 3.879295 3.401728 2.146297 1.087292 12 H 3.872007 3.400790 2.157249 1.087417 2.149535 13 H 3.403749 2.158952 1.087275 2.159477 3.405879 14 H 2.152456 1.087195 2.157196 3.402366 3.879397 15 H 1.088618 2.155402 3.403351 3.873227 3.401865 16 H 2.642774 4.033965 4.843692 4.610619 3.464903 17 H 4.191049 5.200214 5.199993 4.179728 2.831916 18 O 5.046113 6.426582 7.088651 6.573063 5.235467 19 H 7.041081 8.335299 8.692996 7.847344 6.459246 20 H 6.443924 7.607899 7.766954 6.802833 5.473079 21 H 6.500504 7.662913 7.780789 6.763436 5.414480 11 12 13 14 15 11 H 0.000000 12 H 2.464450 0.000000 13 H 4.296281 2.486198 0.000000 14 H 4.966467 4.302117 2.489620 0.000000 15 H 4.306632 4.960616 4.303254 2.478924 0.000000 16 H 3.827769 5.570317 5.910301 4.702961 2.368382 17 H 2.214431 4.650882 6.215776 6.216828 4.669263 18 O 5.134692 7.370291 8.174518 7.132791 4.766779 19 H 5.941491 8.393489 9.761964 9.189689 7.004993 20 H 4.844299 7.234372 8.791429 8.540403 6.622585 21 H 4.709385 7.160965 8.807629 8.622514 6.714062 16 17 18 19 20 16 H 0.000000 17 H 3.064010 0.000000 18 O 2.437617 3.321165 0.000000 19 H 4.670721 3.755461 2.520903 0.000000 20 H 4.524902 2.683503 3.112429 1.787330 0.000000 21 H 4.521617 2.712318 3.112753 1.787456 1.764811 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.050186 0.945942 0.112348 2 6 0 -2.970025 -0.105651 -0.002028 3 6 0 -1.567468 0.379460 0.048868 4 6 0 -0.543270 -0.490722 -0.063590 5 6 0 0.886429 -0.186744 -0.038827 6 6 0 1.797097 -1.253415 0.050825 7 6 0 3.171025 -1.020804 0.092413 8 6 0 3.660935 0.285218 0.039781 9 6 0 2.765973 1.354873 -0.059513 10 6 0 1.393540 1.123972 -0.099757 11 1 0 0.713227 1.966724 -0.195394 12 1 0 3.142335 2.373813 -0.110385 13 1 0 4.731909 0.470555 0.068628 14 1 0 3.859392 -1.859168 0.165139 15 1 0 1.416254 -2.272417 0.091858 16 1 0 -0.820651 -1.540192 -0.171449 17 1 0 -1.405709 1.446486 0.182979 18 8 0 -3.245983 -1.301855 -0.117268 19 1 0 -5.030054 0.468881 0.073888 20 1 0 -3.943790 1.496519 1.052939 21 1 0 -3.959346 1.670865 -0.703170 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5338229 0.4760833 0.4213464 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7496016863 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 -0.000056 0.000163 Ang= -0.03 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) = -459.357897784 A.U. after 13 cycles NFock= 13 Conv=0.50D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.11104893D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298889556 words. Actual scratch disk usage= 276464980 words. GetIJB would need an additional 47582202 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6979127305D-01 E2= -0.1909450513D+00 alpha-beta T2 = 0.3734731064D+00 E2= -0.1058667478D+01 beta-beta T2 = 0.6979127305D-01 E2= -0.1909450513D+00 ANorm= 0.1230063272D+01 E2 = -0.1440557581D+01 EUMP2 = -0.46079845536529D+03 IDoAtm=111111111111111111111 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=4.38D-03 Max=8.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.64D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-04 Max=9.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.96D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=3.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.98D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-06 Max=6.49D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.75D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-07 Max=5.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.89D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-08 Max=4.51D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.57D-09 Max=1.85D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.05D-09 Max=4.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.96D-10 Max=1.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=4.91D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.93D-11 Max=1.20D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.85D-11 Max=2.75D-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 0.000241231 -0.000350786 -0.000076619 2 6 -0.000918773 0.001739846 0.000106195 3 6 -0.000117696 -0.000492942 -0.000327011 4 6 -0.000068467 -0.000003393 0.000024911 5 6 0.000176434 0.000144619 0.000142917 6 6 0.000017049 0.000056935 0.000192138 7 6 -0.000122558 0.000066201 0.000167484 8 6 0.000001313 -0.000024920 0.000054000 9 6 0.000107940 0.000043035 -0.000139274 10 6 -0.000012431 -0.000138697 -0.000213669 11 1 0.000007729 -0.000054860 -0.000158520 12 1 0.000019274 -0.000036180 -0.000091368 13 1 -0.000045737 0.000021146 0.000067809 14 1 -0.000038005 0.000002469 0.000122124 15 1 0.000015739 0.000014319 0.000094935 16 1 -0.000208673 -0.000117258 0.000332327 17 1 0.000390301 -0.000050089 -0.000256931 18 8 0.000384890 -0.000675525 0.000127145 19 1 0.000036554 -0.000069759 0.000115000 20 1 0.000048520 0.000075187 -0.000017192 21 1 0.000085366 -0.000149349 -0.000266403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739846 RMS 0.000306265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585426 RMS 0.000173977 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-2.10D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 5.0454D-01 1.5674D-01 Trust test= 8.91D-01 RLast= 5.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00788 0.00937 0.01247 0.01761 Eigenvalues --- 0.01857 0.01975 0.01998 0.02062 0.02080 Eigenvalues --- 0.02096 0.02112 0.02122 0.02142 0.02149 Eigenvalues --- 0.02698 0.07305 0.07360 0.15923 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16265 0.21841 0.22000 Eigenvalues --- 0.22000 0.22108 0.23502 0.24867 0.24999 Eigenvalues --- 0.25261 0.30983 0.33619 0.33881 0.33911 Eigenvalues --- 0.34125 0.34601 0.34638 0.34847 0.34885 Eigenvalues --- 0.34964 0.35094 0.35292 0.36798 0.41055 Eigenvalues --- 0.41607 0.44896 0.45642 0.46079 0.46727 Eigenvalues --- 0.55106 0.85816 RFO step: Lambda=-7.19968327D-05 EMin= 5.73445809D-03 Quartic linear search produced a step of -0.09917. Iteration 1 RMS(Cart)= 0.01208371 RMS(Int)= 0.00020889 Iteration 2 RMS(Cart)= 0.00025977 RMS(Int)= 0.00008097 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85697 0.00024 0.00050 -0.00069 -0.00019 2.85678 R2 2.06076 -0.00007 0.00013 -0.00055 -0.00042 2.06034 R3 2.06937 0.00009 0.00087 -0.00217 -0.00130 2.06807 R4 2.06909 0.00026 0.00063 -0.00106 -0.00043 2.06865 R5 2.80616 0.00011 0.00021 -0.00028 -0.00007 2.80609 R6 2.33007 -0.00026 0.00086 -0.00263 -0.00177 2.32830 R7 2.54857 0.00059 0.00099 -0.00176 -0.00077 2.54780 R8 2.05511 0.00046 0.00151 -0.00296 -0.00144 2.05367 R9 2.76253 0.00024 0.00013 0.00022 0.00035 2.76288 R10 2.06141 0.00035 0.00101 -0.00187 -0.00086 2.06055 R11 2.65581 0.00036 0.00054 -0.00078 -0.00023 2.65558 R12 2.65831 0.00012 0.00030 -0.00058 -0.00028 2.65803 R13 2.63447 -0.00004 0.00007 -0.00028 -0.00021 2.63426 R14 2.05719 0.00003 0.00014 -0.00033 -0.00018 2.05701 R15 2.63783 0.00016 0.00016 -0.00013 0.00003 2.63786 R16 2.05450 0.00012 0.00038 -0.00074 -0.00035 2.05415 R17 2.64222 0.00037 0.00066 -0.00111 -0.00044 2.64178 R18 2.05465 0.00000 0.00006 -0.00015 -0.00009 2.05456 R19 2.63107 0.00008 0.00006 -0.00001 0.00005 2.63112 R20 2.05492 0.00006 0.00023 -0.00047 -0.00025 2.05467 R21 2.05468 0.00016 0.00070 -0.00151 -0.00081 2.05388 A1 1.91242 -0.00020 -0.00040 -0.00016 -0.00056 1.91187 A2 1.92334 -0.00003 -0.00003 -0.00006 -0.00008 1.92325 A3 1.92293 0.00031 0.00040 0.00076 0.00115 1.92408 A4 1.91510 0.00007 -0.00008 0.00043 0.00035 1.91545 A5 1.91550 -0.00007 0.00013 -0.00084 -0.00071 1.91479 A6 1.87425 -0.00008 -0.00001 -0.00013 -0.00014 1.87410 A7 2.03197 -0.00027 -0.00042 0.00038 -0.00050 2.03147 A8 2.11995 0.00051 0.00039 0.00096 0.00089 2.12084 A9 2.13119 -0.00023 0.00004 -0.00072 -0.00114 2.13005 A10 2.09861 -0.00002 -0.00065 0.00174 0.00108 2.09969 A11 2.05471 0.00003 -0.00007 0.00033 0.00027 2.05497 A12 2.12986 -0.00001 0.00072 -0.00209 -0.00137 2.12849 A13 2.22325 -0.00019 0.00006 -0.00093 -0.00087 2.22238 A14 2.02182 0.00029 0.00043 0.00027 0.00070 2.02252 A15 2.03802 -0.00010 -0.00049 0.00065 0.00016 2.03818 A16 2.06801 0.00015 -0.00020 0.00108 0.00088 2.06889 A17 2.14787 -0.00029 0.00009 -0.00130 -0.00121 2.14666 A18 2.06730 0.00014 0.00011 0.00022 0.00033 2.06763 A19 2.11048 0.00001 0.00012 -0.00032 -0.00020 2.11028 A20 2.07849 0.00009 0.00011 0.00022 0.00033 2.07882 A21 2.09421 -0.00010 -0.00024 0.00010 -0.00014 2.09407 A22 2.09541 -0.00012 -0.00022 0.00010 -0.00012 2.09529 A23 2.09131 0.00004 0.00008 -0.00010 -0.00002 2.09129 A24 2.09646 0.00009 0.00014 0.00000 0.00014 2.09660 A25 2.08726 0.00013 0.00014 0.00016 0.00029 2.08755 A26 2.09924 -0.00015 -0.00020 -0.00019 -0.00039 2.09885 A27 2.09666 0.00002 0.00007 0.00004 0.00010 2.09676 A28 2.10148 -0.00002 0.00007 -0.00025 -0.00018 2.10130 A29 2.09282 0.00009 0.00018 -0.00003 0.00015 2.09297 A30 2.08888 -0.00007 -0.00026 0.00028 0.00003 2.08890 A31 2.10438 -0.00014 -0.00022 0.00009 -0.00013 2.10424 A32 2.09491 0.00006 0.00033 -0.00070 -0.00037 2.09454 A33 2.08376 0.00008 -0.00011 0.00061 0.00050 2.08426 D1 -3.13000 -0.00025 -0.00051 -0.03067 -0.03119 3.12200 D2 -0.00106 0.00023 0.00121 0.02303 0.02425 0.02319 D3 -1.02106 -0.00030 -0.00088 -0.03027 -0.03116 -1.05222 D4 2.10788 0.00018 0.00083 0.02342 0.02427 2.13215 D5 1.04402 -0.00023 -0.00067 -0.03000 -0.03068 1.01334 D6 -2.11023 0.00025 0.00105 0.02369 0.02475 -2.08548 D7 -3.12650 0.00012 0.00226 0.01286 0.01510 -3.11140 D8 0.01993 0.00017 0.00169 0.01693 0.01859 0.03852 D9 0.02784 -0.00036 0.00053 -0.04122 -0.04067 -0.01283 D10 -3.10892 -0.00031 -0.00004 -0.03716 -0.03717 3.13709 D11 3.13831 0.00006 -0.00020 0.00311 0.00290 3.14122 D12 -0.01894 0.00003 -0.00034 0.00222 0.00188 -0.01706 D13 -0.00833 0.00001 0.00039 -0.00112 -0.00073 -0.00906 D14 3.11761 -0.00002 0.00026 -0.00201 -0.00176 3.11585 D15 2.95998 -0.00012 0.00051 -0.00953 -0.00902 2.95096 D16 -0.18094 -0.00013 0.00058 -0.01043 -0.00985 -0.19079 D17 -0.16583 -0.00009 0.00064 -0.00862 -0.00799 -0.17382 D18 2.97644 -0.00010 0.00071 -0.00953 -0.00882 2.96762 D19 -3.12966 0.00000 -0.00020 0.00068 0.00049 -3.12917 D20 0.00772 0.00000 0.00009 -0.00049 -0.00040 0.00732 D21 0.01129 0.00002 -0.00026 0.00154 0.00128 0.01257 D22 -3.13452 0.00001 0.00002 0.00037 0.00039 -3.13413 D23 3.13082 -0.00001 0.00008 -0.00047 -0.00039 3.13042 D24 -0.02823 -0.00001 0.00020 -0.00103 -0.00083 -0.02906 D25 -0.01010 -0.00002 0.00015 -0.00138 -0.00122 -0.01132 D26 3.11404 -0.00003 0.00027 -0.00193 -0.00166 3.11238 D27 -0.00435 -0.00001 0.00039 -0.00146 -0.00107 -0.00541 D28 3.13807 0.00000 0.00044 -0.00121 -0.00077 3.13731 D29 3.14150 0.00000 0.00011 -0.00028 -0.00017 3.14133 D30 0.00073 0.00001 0.00016 -0.00003 0.00013 0.00086 D31 -0.00398 0.00000 -0.00039 0.00116 0.00077 -0.00321 D32 -3.13803 0.00000 -0.00014 0.00047 0.00034 -3.13770 D33 3.13679 -0.00001 -0.00044 0.00091 0.00047 3.13726 D34 0.00273 -0.00001 -0.00019 0.00022 0.00003 0.00276 D35 0.00514 -0.00001 0.00028 -0.00101 -0.00072 0.00442 D36 -3.13148 0.00002 0.00011 0.00043 0.00053 -3.13095 D37 3.13921 -0.00001 0.00003 -0.00032 -0.00029 3.13892 D38 0.00259 0.00002 -0.00015 0.00111 0.00096 0.00355 D39 0.00201 0.00001 -0.00017 0.00113 0.00096 0.00297 D40 -3.12224 0.00002 -0.00029 0.00169 0.00140 -3.12083 D41 3.13864 -0.00001 0.00001 -0.00030 -0.00029 3.13835 D42 0.01440 0.00000 -0.00011 0.00026 0.00015 0.01455 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.054986 0.001800 NO RMS Displacement 0.012117 0.001200 NO Predicted change in Energy=-3.890195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009011 0.015250 0.002339 2 6 0 0.002048 0.000125 1.513993 3 6 0 1.329110 -0.002729 2.180235 4 6 0 1.415161 -0.051058 3.524855 5 6 0 2.631748 -0.061508 4.335659 6 6 0 2.514658 0.119382 5.724313 7 6 0 3.643279 0.132794 6.542389 8 6 0 4.911768 -0.041262 5.986366 9 6 0 5.041224 -0.232431 4.607592 10 6 0 3.914844 -0.244607 3.789239 11 1 0 4.032096 -0.413896 2.722061 12 1 0 6.025999 -0.378424 4.170449 13 1 0 5.793972 -0.034997 6.621770 14 1 0 3.532528 0.278048 7.613939 15 1 0 1.526014 0.254976 6.159139 16 1 0 0.466516 -0.069768 4.062151 17 1 0 2.212317 0.043154 1.548668 18 8 0 -1.050165 -0.054191 2.152680 19 1 0 -1.016522 -0.004123 -0.367295 20 1 0 0.517262 0.912483 -0.364151 21 1 0 0.556603 -0.850961 -0.382570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511745 0.000000 3 C 2.546805 1.484918 0.000000 4 C 3.793386 2.458267 1.348237 0.000000 5 C 5.065797 3.857580 2.519161 1.462052 0.000000 6 C 6.247407 4.904511 3.739107 2.464864 1.405273 7 C 7.482913 6.209746 4.939852 3.755506 2.435284 8 C 7.736201 6.641475 5.227194 4.276142 2.814913 9 C 6.825896 5.917578 4.441240 3.788607 2.430789 10 C 5.446436 4.532837 3.055064 2.521066 1.406569 11 H 4.875066 4.227544 2.787251 2.761245 2.165375 12 H 7.330230 6.594547 5.114965 4.667310 3.413015 13 H 8.791198 7.722500 6.297878 5.363313 3.902136 14 H 8.391704 7.053431 5.870181 4.616510 3.416698 15 H 6.345467 4.895386 3.992099 2.654316 2.155897 16 H 4.086393 2.591086 2.071272 1.090396 2.182454 17 H 2.691927 2.210959 1.086755 2.132990 2.820318 18 O 2.398050 1.232081 2.379991 2.821472 4.280412 19 H 1.090285 2.139333 3.462933 4.589567 5.952390 20 H 1.094377 2.150643 2.823227 4.105971 5.244799 21 H 1.094685 2.151472 2.807888 4.079821 5.214513 6 7 8 9 10 6 C 0.000000 7 C 1.393992 0.000000 8 C 2.416736 1.395894 0.000000 9 C 2.784667 2.414763 1.397971 0.000000 10 C 2.416096 2.792135 2.421275 1.392329 0.000000 11 H 3.405953 3.878782 3.401230 2.146274 1.086865 12 H 3.871927 3.400705 2.157022 1.087286 2.149466 13 H 3.403404 2.158688 1.087226 2.159288 3.405626 14 H 2.152190 1.087007 2.157141 3.402187 3.879132 15 H 1.088521 2.155139 3.403078 3.873185 3.401841 16 H 2.644513 4.035399 4.843933 4.609980 3.463527 17 H 4.187270 5.195473 5.194933 4.175605 2.828703 18 O 5.049223 6.429069 7.088156 6.569884 5.231242 19 H 7.042171 8.335241 8.689938 7.842060 6.453912 20 H 6.456624 7.621036 7.781412 6.818744 5.489359 21 H 6.486106 7.645287 7.757991 6.737664 5.389753 11 12 13 14 15 11 H 0.000000 12 H 2.464698 0.000000 13 H 4.295986 2.486112 0.000000 14 H 4.965765 4.301857 2.489282 0.000000 15 H 4.305965 4.960438 4.302741 2.478523 0.000000 16 H 3.824608 5.569098 5.910554 4.704956 2.371783 17 H 2.212994 4.647111 6.210533 6.211735 4.666082 18 O 5.126690 7.365366 8.174065 7.137003 4.773258 19 H 5.933008 8.386199 9.758628 9.190951 7.008991 20 H 4.861897 7.250877 8.805934 8.552442 6.633491 21 H 4.680685 7.132150 8.783883 8.606681 6.704984 16 17 18 19 20 16 H 0.000000 17 H 3.062379 0.000000 18 O 2.438573 3.319351 0.000000 19 H 4.671584 3.754803 2.520698 0.000000 20 H 4.534262 2.699596 3.118609 1.786804 0.000000 21 H 4.513748 2.696388 3.105486 1.786642 1.763979 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.047940 0.947283 0.115872 2 6 0 -2.969925 -0.107759 0.015143 3 6 0 -1.566692 0.375897 0.059797 4 6 0 -0.543277 -0.493781 -0.058638 5 6 0 0.886453 -0.188838 -0.036782 6 6 0 1.798664 -1.253612 0.057663 7 6 0 3.172119 -1.018521 0.097247 8 6 0 3.659712 0.288032 0.036469 9 6 0 2.763251 1.355632 -0.067982 10 6 0 1.391156 1.122228 -0.106175 11 1 0 0.709283 1.962539 -0.207173 12 1 0 3.137908 2.374697 -0.125685 13 1 0 4.730406 0.474977 0.063435 14 1 0 3.861765 -1.855187 0.174468 15 1 0 1.419692 -2.272939 0.104887 16 1 0 -0.820266 -1.542685 -0.168368 17 1 0 -1.403010 1.441364 0.197720 18 8 0 -3.246398 -1.298037 -0.142416 19 1 0 -5.028215 0.474354 0.051679 20 1 0 -3.959725 1.488305 1.063065 21 1 0 -3.937782 1.679506 -0.690384 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5336868 0.4762326 0.4215922 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8419520819 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000041 -0.000082 Ang= -0.02 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) = -459.357990555 A.U. after 13 cycles NFock= 13 Conv=0.45D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.11066521D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298889556 words. Actual scratch disk usage= 276464980 words. GetIJB would need an additional 47582292 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6976786727D-01 E2= -0.1909260049D+00 alpha-beta T2 = 0.3733357662D+00 E2= -0.1058540430D+01 beta-beta T2 = 0.6976786727D-01 E2= -0.1909260049D+00 ANorm= 0.1229988415D+01 E2 = -0.1440392440D+01 EUMP2 = -0.46079838299420D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=8.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.61D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.72D-04 Max=9.37D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.92D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.45D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-06 Max=6.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.71D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.21D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.85D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-08 Max=4.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.59D-09 Max=1.83D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.09D-09 Max=4.23D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.16D-10 Max=1.52D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=5.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.03D-11 Max=1.17D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.87D-11 Max=2.73D-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 -0.000103523 0.001739563 0.000028749 2 6 0.000466822 -0.005484630 -0.000411720 3 6 -0.000242196 0.001628007 -0.000395921 4 6 0.000105322 0.000093175 0.000411012 5 6 0.000078654 -0.000092103 -0.000051456 6 6 -0.000036429 0.000081601 0.000175220 7 6 -0.000054906 0.000062483 0.000045760 8 6 0.000018439 0.000039682 0.000268783 9 6 0.000028555 -0.000027850 -0.000277121 10 6 0.000038467 -0.000092562 0.000107779 11 1 0.000086246 -0.000082174 -0.000439653 12 1 0.000107216 -0.000041661 -0.000121128 13 1 0.000001926 0.000024552 0.000072036 14 1 -0.000036979 -0.000004385 0.000252219 15 1 -0.000062730 0.000017404 0.000094814 16 1 -0.000487073 -0.000080460 0.000487578 17 1 0.000792895 0.000167964 -0.000626073 18 8 -0.001011702 0.001871323 0.000730231 19 1 -0.000120890 0.000065806 0.000020247 20 1 0.000276749 0.000438585 -0.000577498 21 1 0.000155137 -0.000324320 0.000206144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005484630 RMS 0.000840464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160048 RMS 0.000366928 Search for a local minimum. Step number 3 out of a maximum of 106 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 1 2 3 DE= 7.24D-05 DEPred=-3.89D-05 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.30D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00572 0.00819 0.01165 0.01761 0.01841 Eigenvalues --- 0.01972 0.01993 0.02059 0.02080 0.02096 Eigenvalues --- 0.02110 0.02119 0.02142 0.02148 0.02664 Eigenvalues --- 0.03517 0.07306 0.07355 0.15581 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16221 0.16442 0.20852 0.22000 Eigenvalues --- 0.22002 0.22109 0.23495 0.24406 0.24993 Eigenvalues --- 0.25241 0.30919 0.31299 0.33854 0.33910 Eigenvalues --- 0.33981 0.34125 0.34622 0.34701 0.34878 Eigenvalues --- 0.34894 0.34967 0.35094 0.36784 0.41038 Eigenvalues --- 0.41602 0.44657 0.44946 0.46082 0.46724 Eigenvalues --- 0.53266 0.80875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.17660404D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25733 0.74267 Iteration 1 RMS(Cart)= 0.00851147 RMS(Int)= 0.00007515 Iteration 2 RMS(Cart)= 0.00012387 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85678 0.00034 0.00014 0.00066 0.00080 2.85759 R2 2.06034 0.00011 0.00031 -0.00010 0.00022 2.06056 R3 2.06807 0.00068 0.00097 0.00047 0.00143 2.06951 R4 2.06865 0.00026 0.00032 0.00057 0.00089 2.06954 R5 2.80609 0.00030 0.00005 0.00037 0.00042 2.80651 R6 2.32830 0.00116 0.00132 -0.00004 0.00127 2.32957 R7 2.54780 0.00101 0.00057 0.00096 0.00153 2.54933 R8 2.05367 0.00102 0.00107 0.00129 0.00236 2.05603 R9 2.76288 0.00021 -0.00026 0.00053 0.00027 2.76315 R10 2.06055 0.00067 0.00064 0.00093 0.00157 2.06212 R11 2.65558 0.00041 0.00017 0.00064 0.00082 2.65640 R12 2.65803 0.00025 0.00021 0.00026 0.00047 2.65849 R13 2.63426 0.00009 0.00015 -0.00003 0.00012 2.63439 R14 2.05701 0.00010 0.00014 0.00008 0.00022 2.05723 R15 2.63786 0.00018 -0.00002 0.00029 0.00026 2.63812 R16 2.05415 0.00025 0.00026 0.00033 0.00059 2.05474 R17 2.64178 0.00053 0.00033 0.00068 0.00101 2.64279 R18 2.05456 0.00004 0.00007 0.00002 0.00009 2.05465 R19 2.63112 0.00011 -0.00004 0.00016 0.00012 2.63124 R20 2.05467 0.00015 0.00018 0.00017 0.00035 2.05502 R21 2.05388 0.00045 0.00060 0.00048 0.00108 2.05496 A1 1.91187 -0.00011 0.00042 -0.00103 -0.00062 1.91125 A2 1.92325 0.00067 0.00006 0.00087 0.00093 1.92419 A3 1.92408 -0.00057 -0.00086 0.00049 -0.00036 1.92372 A4 1.91545 -0.00016 -0.00026 0.00010 -0.00016 1.91529 A5 1.91479 0.00019 0.00053 -0.00031 0.00021 1.91500 A6 1.87410 -0.00002 0.00011 -0.00010 0.00001 1.87411 A7 2.03147 -0.00024 0.00037 -0.00088 -0.00042 2.03104 A8 2.12084 0.00026 -0.00066 0.00148 0.00091 2.12175 A9 2.13005 0.00004 0.00085 -0.00059 0.00034 2.13040 A10 2.09969 -0.00019 -0.00080 -0.00013 -0.00094 2.09875 A11 2.05497 0.00004 -0.00020 0.00014 -0.00006 2.05491 A12 2.12849 0.00014 0.00102 -0.00002 0.00100 2.12949 A13 2.22238 -0.00013 0.00065 -0.00069 -0.00004 2.22233 A14 2.02252 0.00025 -0.00052 0.00132 0.00080 2.02332 A15 2.03818 -0.00013 -0.00012 -0.00063 -0.00075 2.03743 A16 2.06889 -0.00002 -0.00065 0.00040 -0.00025 2.06864 A17 2.14666 -0.00007 0.00090 -0.00084 0.00006 2.14672 A18 2.06763 0.00009 -0.00025 0.00044 0.00020 2.06783 A19 2.11028 0.00003 0.00015 0.00002 0.00017 2.11045 A20 2.07882 0.00005 -0.00025 0.00044 0.00020 2.07902 A21 2.09407 -0.00008 0.00010 -0.00047 -0.00036 2.09371 A22 2.09529 -0.00009 0.00009 -0.00043 -0.00034 2.09495 A23 2.09129 0.00003 0.00002 0.00011 0.00012 2.09141 A24 2.09660 0.00005 -0.00010 0.00032 0.00022 2.09682 A25 2.08755 0.00008 -0.00022 0.00045 0.00023 2.08778 A26 2.09885 -0.00010 0.00029 -0.00064 -0.00035 2.09850 A27 2.09676 0.00002 -0.00008 0.00019 0.00012 2.09688 A28 2.10130 0.00000 0.00013 -0.00004 0.00009 2.10140 A29 2.09297 0.00007 -0.00011 0.00041 0.00030 2.09326 A30 2.08890 -0.00007 -0.00002 -0.00037 -0.00039 2.08851 A31 2.10424 -0.00011 0.00010 -0.00045 -0.00035 2.10389 A32 2.09454 0.00009 0.00028 0.00021 0.00048 2.09503 A33 2.08426 0.00002 -0.00037 0.00024 -0.00013 2.08413 D1 3.12200 0.00070 0.02316 -0.00070 0.02247 -3.13871 D2 0.02319 -0.00085 -0.01801 -0.00113 -0.01915 0.00403 D3 -1.05222 0.00086 0.02315 -0.00069 0.02247 -1.02975 D4 2.13215 -0.00069 -0.01802 -0.00112 -0.01915 2.11299 D5 1.01334 0.00090 0.02279 0.00004 0.02283 1.03617 D6 -2.08548 -0.00065 -0.01838 -0.00039 -0.01879 -2.10427 D7 -3.11140 -0.00075 -0.01121 -0.00733 -0.01852 -3.12992 D8 0.03852 -0.00076 -0.01381 -0.00555 -0.01934 0.01918 D9 -0.01283 0.00081 0.03020 -0.00684 0.02334 0.01051 D10 3.13709 0.00080 0.02761 -0.00506 0.02252 -3.12357 D11 3.14122 -0.00012 -0.00216 0.00087 -0.00129 3.13993 D12 -0.01706 -0.00008 -0.00140 0.00045 -0.00095 -0.01800 D13 -0.00906 -0.00011 0.00054 -0.00098 -0.00044 -0.00949 D14 3.11585 -0.00007 0.00131 -0.00140 -0.00010 3.11576 D15 2.95096 -0.00008 0.00670 -0.00743 -0.00073 2.95023 D16 -0.19079 -0.00008 0.00731 -0.00800 -0.00068 -0.19147 D17 -0.17382 -0.00013 0.00593 -0.00702 -0.00109 -0.17491 D18 2.96762 -0.00013 0.00655 -0.00759 -0.00104 2.96658 D19 -3.12917 0.00001 -0.00036 0.00024 -0.00012 -3.12929 D20 0.00732 0.00001 0.00030 -0.00012 0.00017 0.00749 D21 0.01257 0.00002 -0.00095 0.00079 -0.00016 0.01240 D22 -3.13413 0.00001 -0.00029 0.00042 0.00013 -3.13400 D23 3.13042 -0.00001 0.00029 -0.00030 -0.00001 3.13042 D24 -0.02906 -0.00001 0.00061 -0.00045 0.00016 -0.02890 D25 -0.01132 -0.00001 0.00091 -0.00087 0.00004 -0.01128 D26 3.11238 -0.00001 0.00123 -0.00102 0.00021 3.11259 D27 -0.00541 0.00000 0.00079 -0.00036 0.00043 -0.00498 D28 3.13731 0.00001 0.00057 0.00008 0.00065 3.13795 D29 3.14133 0.00000 0.00013 0.00001 0.00014 3.14147 D30 0.00086 0.00002 -0.00010 0.00045 0.00035 0.00121 D31 -0.00321 -0.00001 -0.00057 0.00000 -0.00057 -0.00378 D32 -3.13770 0.00000 -0.00025 0.00007 -0.00018 -3.13788 D33 3.13726 -0.00002 -0.00035 -0.00044 -0.00078 3.13647 D34 0.00276 -0.00002 -0.00003 -0.00037 -0.00040 0.00237 D35 0.00442 0.00001 0.00054 -0.00008 0.00045 0.00487 D36 -3.13095 0.00001 -0.00039 0.00066 0.00027 -3.13068 D37 3.13892 0.00000 0.00022 -0.00015 0.00006 3.13898 D38 0.00355 0.00001 -0.00072 0.00059 -0.00012 0.00343 D39 0.00297 0.00000 -0.00071 0.00053 -0.00019 0.00279 D40 -3.12083 0.00000 -0.00104 0.00068 -0.00036 -3.12119 D41 3.13835 0.00000 0.00021 -0.00021 0.00000 3.13835 D42 0.01455 0.00000 -0.00011 -0.00006 -0.00017 0.01437 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.039580 0.001800 NO RMS Displacement 0.008507 0.001200 NO Predicted change in Energy=-8.792311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007922 0.019746 0.001998 2 6 0 0.001834 -0.016974 1.513710 3 6 0 1.329632 -0.013926 2.178984 4 6 0 1.415711 -0.058897 3.524531 5 6 0 2.632397 -0.065019 4.335486 6 6 0 2.514577 0.119941 5.723979 7 6 0 3.642841 0.137517 6.542579 8 6 0 4.911827 -0.035865 5.987130 9 6 0 5.042108 -0.231247 4.608481 10 6 0 3.916061 -0.247728 3.789637 11 1 0 4.034283 -0.419968 2.722454 12 1 0 6.027308 -0.377000 4.171752 13 1 0 5.793766 -0.026184 6.622940 14 1 0 3.531415 0.285281 7.614034 15 1 0 1.525558 0.255146 6.158370 16 1 0 0.466765 -0.078556 4.062946 17 1 0 2.213174 0.032647 1.545785 18 8 0 -1.050969 -0.048906 2.154234 19 1 0 -1.018350 0.016822 -0.366417 20 1 0 0.525855 0.916892 -0.353243 21 1 0 0.545759 -0.847464 -0.395547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512171 0.000000 3 C 2.547023 1.485142 0.000000 4 C 3.794246 2.458497 1.349047 0.000000 5 C 5.066969 3.858055 2.519981 1.462194 0.000000 6 C 6.247754 4.904996 3.740187 2.465169 1.405704 7 C 7.483696 6.210501 4.941136 3.755968 2.435832 8 C 7.737777 6.642279 5.228247 4.276418 2.815063 9 C 6.828303 5.918436 4.442089 3.788853 2.430815 10 C 5.448973 4.533681 3.055893 2.521446 1.406815 11 H 4.879121 4.228961 2.788435 2.762358 2.166366 12 H 7.333299 6.595540 5.115770 4.667645 3.413145 13 H 8.792894 7.723393 6.298999 5.363635 3.902334 14 H 8.392176 7.054307 5.871723 4.617217 3.417575 15 H 6.345041 4.895778 3.993281 2.654768 2.156502 16 H 4.087971 2.592018 2.073169 1.091227 2.182756 17 H 2.691948 2.212130 1.088006 2.135360 2.822714 18 O 2.399601 1.232755 2.380987 2.821759 4.280807 19 H 1.090399 2.139345 3.463096 4.590192 5.953364 20 H 1.095135 2.152259 2.815077 4.096479 5.233149 21 H 1.095155 2.151937 2.817349 4.092147 5.229623 6 7 8 9 10 6 C 0.000000 7 C 1.394057 0.000000 8 C 2.416678 1.396034 0.000000 9 C 2.784974 2.415506 1.398506 0.000000 10 C 2.416820 2.793162 2.421861 1.392393 0.000000 11 H 3.407368 3.880382 3.402311 2.146724 1.087438 12 H 3.872420 3.401651 2.157838 1.087472 2.149439 13 H 3.403317 2.158642 1.087275 2.159881 3.406239 14 H 2.152581 1.087321 2.157658 3.403284 3.880473 15 H 1.088638 2.155072 3.403061 3.873610 3.402687 16 H 2.644232 4.035186 4.843850 4.610281 3.464241 17 H 4.189960 5.198355 5.197399 4.177632 2.830778 18 O 5.048238 6.428388 7.088455 6.571314 5.233112 19 H 7.041670 8.335196 8.691221 7.844762 6.456871 20 H 6.443817 7.607588 7.768193 6.806869 5.478439 21 H 6.500824 7.661573 7.775590 6.755529 5.406883 11 12 13 14 15 11 H 0.000000 12 H 2.464642 0.000000 13 H 4.297050 2.487154 0.000000 14 H 4.967676 4.303185 2.489480 0.000000 15 H 4.307551 4.961049 4.302624 2.478574 0.000000 16 H 3.826313 5.569610 5.910436 4.704751 2.371329 17 H 2.214915 4.648777 6.213019 6.214920 4.668860 18 O 5.130337 7.367499 8.174366 7.135779 4.771168 19 H 5.938098 8.389957 9.760015 9.190214 7.007218 20 H 4.853471 7.239871 8.792464 8.538725 6.621059 21 H 4.698350 7.150451 8.802003 8.622682 6.717855 16 17 18 19 20 16 H 0.000000 17 H 3.065683 0.000000 18 O 2.438766 3.321369 0.000000 19 H 4.672678 3.754932 2.521719 0.000000 20 H 4.527377 2.689841 3.115539 1.787420 0.000000 21 H 4.525000 2.706223 3.112655 1.787253 1.764975 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.048988 0.946326 0.124580 2 6 0 -2.970331 -0.106247 0.001091 3 6 0 -1.567259 0.378036 0.051153 4 6 0 -0.543271 -0.492511 -0.065139 5 6 0 0.886642 -0.188027 -0.039671 6 6 0 1.798242 -1.253640 0.057591 7 6 0 3.171838 -1.019586 0.100565 8 6 0 3.660184 0.286887 0.040941 9 6 0 2.764370 1.355438 -0.066470 10 6 0 1.392142 1.123042 -0.108198 11 1 0 0.710915 1.964381 -0.211150 12 1 0 3.139612 2.374521 -0.123551 13 1 0 4.730994 0.473022 0.070722 14 1 0 3.860960 -1.856948 0.179324 15 1 0 1.418700 -2.272915 0.104051 16 1 0 -0.819760 -1.542255 -0.176355 17 1 0 -1.404400 1.444732 0.190417 18 8 0 -3.246113 -1.300042 -0.134852 19 1 0 -5.029019 0.470676 0.076977 20 1 0 -3.945361 1.485870 1.071931 21 1 0 -3.955161 1.680944 -0.682203 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5305926 0.4760985 0.4214562 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7135597722 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.61D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000040 0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -459.357865813 A.U. after 13 cycles NFock= 13 Conv=0.18D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.11083685D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298889556 words. Actual scratch disk usage= 276464980 words. GetIJB would need an additional 47582088 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6979963964D-01 E2= -0.1909453946D+00 alpha-beta T2 = 0.3735427927D+00 E2= -0.1058716913D+01 beta-beta T2 = 0.6979963964D-01 E2= -0.1909453946D+00 ANorm= 0.1230098399D+01 E2 = -0.1440607702D+01 EUMP2 = -0.46079847351519D+03 IDoAtm=111111111111111111111 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=4.38D-03 Max=8.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.64D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-04 Max=9.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.96D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=3.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.98D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-06 Max=6.49D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.75D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-07 Max=5.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.89D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-08 Max=4.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.63D-09 Max=1.85D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.10D-09 Max=4.27D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.19D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=5.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.06D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.88D-11 Max=2.75D-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 0.000027032 0.000086082 0.000008196 2 6 -0.000140284 -0.000125134 0.000038659 3 6 0.000052922 0.000090723 -0.000036321 4 6 -0.000080968 0.000016677 -0.000019017 5 6 0.000069612 0.000074394 0.000078057 6 6 -0.000015918 0.000040090 -0.000036499 7 6 -0.000001668 0.000034806 0.000003993 8 6 0.000016015 -0.000027146 -0.000025410 9 6 0.000032871 0.000039866 0.000029289 10 6 -0.000024774 -0.000092167 -0.000016065 11 1 -0.000013549 -0.000038351 -0.000043122 12 1 0.000014206 -0.000014364 -0.000008834 13 1 0.000002812 0.000009335 0.000015597 14 1 0.000000653 -0.000008766 0.000025896 15 1 -0.000012016 0.000003557 0.000010065 16 1 -0.000040831 -0.000098167 0.000062907 17 1 0.000118061 -0.000000859 -0.000038756 18 8 -0.000003272 0.000015497 -0.000013724 19 1 -0.000037627 -0.000006806 -0.000019331 20 1 0.000019006 0.000044513 -0.000011238 21 1 0.000017719 -0.000043780 -0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140284 RMS 0.000047652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118392 RMS 0.000041469 Search for a local minimum. Step number 4 out of a maximum of 106 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 1 2 3 4 DE= -9.05D-05 DEPred=-8.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.5227D-01 1.9950D-01 Trust test= 1.03D+00 RLast= 6.65D-02 DXMaxT set to 1.99D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00571 0.00694 0.01074 0.01761 0.01851 Eigenvalues --- 0.01971 0.01992 0.02060 0.02080 0.02096 Eigenvalues --- 0.02111 0.02122 0.02142 0.02148 0.02667 Eigenvalues --- 0.03523 0.07354 0.07369 0.15871 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16311 0.16513 0.21661 0.21992 Eigenvalues --- 0.22000 0.22112 0.23482 0.24808 0.24986 Eigenvalues --- 0.25345 0.30999 0.33707 0.33852 0.33908 Eigenvalues --- 0.34126 0.34591 0.34653 0.34856 0.34885 Eigenvalues --- 0.34965 0.35094 0.35483 0.36670 0.41058 Eigenvalues --- 0.41609 0.44924 0.45947 0.46068 0.46712 Eigenvalues --- 0.55521 0.86235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.09304581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37557 -0.11059 -0.26498 Iteration 1 RMS(Cart)= 0.01444867 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00012105 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 0.00003 0.00025 -0.00009 0.00016 2.85775 R2 2.06056 0.00004 -0.00003 0.00014 0.00011 2.06067 R3 2.06951 0.00005 0.00019 -0.00017 0.00003 2.06953 R4 2.06954 0.00004 0.00022 -0.00006 0.00016 2.06971 R5 2.80651 0.00011 0.00014 0.00038 0.00052 2.80703 R6 2.32957 0.00000 0.00001 -0.00036 -0.00035 2.32922 R7 2.54933 0.00008 0.00037 -0.00023 0.00014 2.54947 R8 2.05603 0.00012 0.00051 -0.00013 0.00037 2.05641 R9 2.76315 0.00007 0.00019 0.00024 0.00043 2.76358 R10 2.06212 0.00007 0.00036 -0.00014 0.00022 2.06234 R11 2.65640 -0.00001 0.00024 -0.00028 -0.00004 2.65636 R12 2.65849 0.00002 0.00010 -0.00005 0.00005 2.65854 R13 2.63439 0.00003 -0.00001 0.00007 0.00006 2.63444 R14 2.05723 0.00002 0.00003 0.00001 0.00004 2.05727 R15 2.63812 0.00004 0.00011 0.00004 0.00015 2.63827 R16 2.05474 0.00002 0.00013 -0.00006 0.00007 2.05481 R17 2.64279 0.00001 0.00026 -0.00026 0.00000 2.64279 R18 2.05465 0.00001 0.00001 0.00003 0.00004 2.05469 R19 2.63124 0.00005 0.00006 0.00013 0.00019 2.63143 R20 2.05502 0.00002 0.00007 -0.00002 0.00005 2.05507 R21 2.05496 0.00005 0.00019 -0.00010 0.00010 2.05506 A1 1.91125 0.00001 -0.00038 0.00030 -0.00007 1.91118 A2 1.92419 0.00000 0.00033 -0.00022 0.00011 1.92430 A3 1.92372 -0.00002 0.00017 -0.00022 -0.00005 1.92367 A4 1.91529 0.00000 0.00003 0.00008 0.00012 1.91541 A5 1.91500 0.00000 -0.00011 -0.00011 -0.00022 1.91478 A6 1.87411 0.00001 -0.00003 0.00015 0.00012 1.87423 A7 2.03104 -0.00008 -0.00029 -0.00027 -0.00060 2.03044 A8 2.12175 0.00002 0.00058 -0.00008 0.00046 2.12221 A9 2.13040 0.00005 -0.00017 0.00035 0.00014 2.13054 A10 2.09875 0.00002 -0.00007 0.00038 0.00031 2.09907 A11 2.05491 0.00003 0.00005 0.00034 0.00039 2.05530 A12 2.12949 -0.00005 0.00001 -0.00073 -0.00072 2.12878 A13 2.22233 -0.00012 -0.00025 -0.00083 -0.00108 2.22125 A14 2.02332 0.00010 0.00049 0.00054 0.00102 2.02434 A15 2.03743 0.00002 -0.00024 0.00029 0.00005 2.03747 A16 2.06864 0.00004 0.00014 0.00032 0.00046 2.06909 A17 2.14672 -0.00007 -0.00030 -0.00042 -0.00072 2.14600 A18 2.06783 0.00003 0.00016 0.00010 0.00026 2.06809 A19 2.11045 -0.00002 0.00001 -0.00017 -0.00016 2.11029 A20 2.07902 0.00001 0.00016 0.00004 0.00020 2.07922 A21 2.09371 0.00000 -0.00017 0.00013 -0.00004 2.09366 A22 2.09495 0.00000 -0.00016 0.00012 -0.00004 2.09491 A23 2.09141 0.00000 0.00004 0.00000 0.00004 2.09145 A24 2.09682 -0.00001 0.00012 -0.00012 0.00000 2.09682 A25 2.08778 0.00001 0.00016 0.00000 0.00016 2.08794 A26 2.09850 -0.00002 -0.00023 -0.00005 -0.00028 2.09822 A27 2.09688 0.00001 0.00007 0.00005 0.00012 2.09700 A28 2.10140 -0.00001 -0.00001 -0.00010 -0.00012 2.10128 A29 2.09326 0.00001 0.00015 -0.00002 0.00013 2.09339 A30 2.08851 0.00000 -0.00014 0.00012 -0.00002 2.08849 A31 2.10389 -0.00001 -0.00017 0.00004 -0.00013 2.10377 A32 2.09503 -0.00001 0.00008 -0.00028 -0.00019 2.09483 A33 2.08413 0.00002 0.00008 0.00023 0.00031 2.08444 D1 -3.13871 0.00001 0.00018 -0.00038 -0.00020 -3.13891 D2 0.00403 -0.00003 -0.00077 -0.00136 -0.00213 0.00191 D3 -1.02975 0.00002 0.00018 -0.00022 -0.00004 -1.02979 D4 2.11299 -0.00002 -0.00076 -0.00120 -0.00196 2.11104 D5 1.03617 0.00002 0.00045 -0.00030 0.00015 1.03632 D6 -2.10427 -0.00002 -0.00050 -0.00127 -0.00177 -2.10604 D7 -3.12992 -0.00007 -0.00295 -0.00841 -0.01137 -3.14129 D8 0.01918 -0.00005 -0.00234 -0.00647 -0.00881 0.01037 D9 0.01051 -0.00003 -0.00201 -0.00743 -0.00944 0.00107 D10 -3.12357 -0.00001 -0.00139 -0.00549 -0.00688 -3.13045 D11 3.13993 0.00000 0.00029 0.00078 0.00106 3.14099 D12 -0.01800 -0.00001 0.00014 0.00005 0.00019 -0.01781 D13 -0.00949 -0.00002 -0.00036 -0.00125 -0.00161 -0.01110 D14 3.11576 -0.00003 -0.00050 -0.00197 -0.00248 3.11328 D15 2.95023 -0.00011 -0.00266 -0.01355 -0.01622 2.93401 D16 -0.19147 -0.00012 -0.00287 -0.01414 -0.01701 -0.20848 D17 -0.17491 -0.00010 -0.00253 -0.01282 -0.01535 -0.19026 D18 2.96658 -0.00011 -0.00273 -0.01341 -0.01614 2.95044 D19 -3.12929 0.00001 0.00008 0.00073 0.00082 -3.12847 D20 0.00749 0.00000 -0.00004 -0.00005 -0.00009 0.00740 D21 0.01240 0.00002 0.00028 0.00129 0.00157 0.01398 D22 -3.13400 0.00001 0.00015 0.00051 0.00067 -3.13333 D23 3.13042 -0.00001 -0.00011 -0.00065 -0.00075 3.12967 D24 -0.02890 -0.00002 -0.00016 -0.00125 -0.00141 -0.03031 D25 -0.01128 -0.00002 -0.00031 -0.00123 -0.00154 -0.01282 D26 3.11259 -0.00002 -0.00036 -0.00184 -0.00220 3.11039 D27 -0.00498 -0.00001 -0.00012 -0.00079 -0.00091 -0.00589 D28 3.13795 0.00000 0.00004 -0.00025 -0.00021 3.13774 D29 3.14147 0.00000 0.00001 0.00000 0.00000 3.14147 D30 0.00121 0.00001 0.00017 0.00053 0.00070 0.00191 D31 -0.00378 0.00000 -0.00001 0.00020 0.00019 -0.00359 D32 -3.13788 0.00000 0.00002 0.00018 0.00020 -3.13768 D33 3.13647 -0.00001 -0.00017 -0.00034 -0.00051 3.13596 D34 0.00237 -0.00001 -0.00014 -0.00036 -0.00050 0.00187 D35 0.00487 0.00000 -0.00002 -0.00014 -0.00017 0.00470 D36 -3.13068 0.00001 0.00024 0.00079 0.00103 -3.12965 D37 3.13898 0.00000 -0.00005 -0.00012 -0.00018 3.13880 D38 0.00343 0.00001 0.00021 0.00081 0.00102 0.00445 D39 0.00279 0.00001 0.00019 0.00067 0.00086 0.00365 D40 -3.12119 0.00002 0.00024 0.00128 0.00152 -3.11967 D41 3.13835 0.00000 -0.00008 -0.00026 -0.00033 3.13802 D42 0.01437 0.00000 -0.00003 0.00035 0.00033 0.01470 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.055701 0.001800 NO RMS Displacement 0.014450 0.001200 NO Predicted change in Energy=-4.205017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009552 0.031839 0.002272 2 6 0 0.001542 -0.027230 1.513352 3 6 0 1.328839 -0.019071 2.180196 4 6 0 1.414196 -0.069639 3.525665 5 6 0 2.631328 -0.070669 4.336386 6 6 0 2.514926 0.126794 5.723254 7 6 0 3.644089 0.150515 6.540510 8 6 0 4.912279 -0.030213 5.985383 9 6 0 5.041019 -0.238879 4.608537 10 6 0 3.914026 -0.261485 3.790972 11 1 0 4.030435 -0.445419 2.725490 12 1 0 6.025473 -0.391334 4.172350 13 1 0 5.794738 -0.015912 6.620419 14 1 0 3.533990 0.308140 7.610732 15 1 0 1.526569 0.267735 6.157382 16 1 0 0.465438 -0.097804 4.064273 17 1 0 2.213078 0.038273 1.548516 18 8 0 -1.051425 -0.078382 2.152002 19 1 0 -1.016129 0.022633 -0.367851 20 1 0 0.517882 0.939868 -0.338956 21 1 0 0.557629 -0.823503 -0.407063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512255 0.000000 3 C 2.546854 1.485417 0.000000 4 C 3.794419 2.459022 1.349122 0.000000 5 C 5.066434 3.858390 2.519582 1.462423 0.000000 6 C 6.246243 4.905517 3.739163 2.465683 1.405684 7 C 7.481477 6.210641 4.939785 3.756352 2.435728 8 C 7.735516 6.641868 5.226913 4.276489 2.814884 9 C 6.826904 5.917878 4.441332 3.788812 2.430837 10 C 5.448413 4.533206 3.055578 2.521180 1.406841 11 H 4.879671 4.228018 2.788860 2.761557 2.166315 12 H 7.332116 6.594739 5.115235 4.667501 3.413203 13 H 8.790365 7.722912 6.297606 5.363725 3.902175 14 H 8.389677 7.054694 5.870305 4.617794 3.417549 15 H 6.343687 4.896910 3.992413 2.655633 2.156627 16 H 4.089558 2.593718 2.073983 1.091345 2.183086 17 H 2.691921 2.212785 1.088203 2.135176 2.821173 18 O 2.399825 1.232571 2.381170 2.822466 4.281852 19 H 1.090458 2.139408 3.463114 4.590692 5.953359 20 H 1.095149 2.152424 2.814843 4.093626 5.229403 21 H 1.095241 2.152041 2.817053 4.094920 5.231376 6 7 8 9 10 6 C 0.000000 7 C 1.394087 0.000000 8 C 2.416747 1.396114 0.000000 9 C 2.785221 2.415691 1.398507 0.000000 10 C 2.417015 2.793309 2.421867 1.392492 0.000000 11 H 3.407460 3.880564 3.402491 2.147045 1.087489 12 H 3.872686 3.401878 2.157938 1.087498 2.149539 13 H 3.403298 2.158559 1.087294 2.159972 3.406340 14 H 2.152661 1.087356 2.157759 3.403461 3.880654 15 H 1.088660 2.155092 3.403145 3.873879 3.402929 16 H 2.646331 4.036984 4.844547 4.609996 3.463272 17 H 4.186572 5.194266 5.193859 4.175858 2.830492 18 O 5.051218 6.431116 7.089633 6.571012 5.232156 19 H 7.041361 8.334233 8.689787 7.843587 6.456234 20 H 6.434257 7.597585 7.762026 6.806313 5.480269 21 H 6.504988 7.664445 7.775324 6.752689 5.404143 11 12 13 14 15 11 H 0.000000 12 H 2.465057 0.000000 13 H 4.297407 2.487412 0.000000 14 H 4.967887 4.303397 2.489320 0.000000 15 H 4.307646 4.961337 4.302572 2.478629 0.000000 16 H 3.823922 5.568827 5.911179 4.707248 2.375021 17 H 2.218561 4.647948 6.209301 6.210322 4.665361 18 O 5.127271 7.366290 8.175610 7.139550 4.775868 19 H 5.937646 8.388620 9.758346 9.189281 7.007428 20 H 4.862909 7.242758 8.785876 8.526050 6.608450 21 H 4.692145 7.145286 8.801421 8.626957 6.724700 16 17 18 19 20 16 H 0.000000 17 H 3.066234 0.000000 18 O 2.440907 3.321864 0.000000 19 H 4.674747 3.755061 2.522124 0.000000 20 H 4.524150 2.692418 3.115193 1.787553 0.000000 21 H 4.530782 2.703231 3.113371 1.787232 1.765134 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.047241 0.945929 0.145243 2 6 0 -2.970456 -0.105724 -0.001300 3 6 0 -1.566573 0.376766 0.051428 4 6 0 -0.543259 -0.493814 -0.071246 5 6 0 0.886807 -0.189207 -0.042871 6 6 0 1.798380 -1.253634 0.066570 7 6 0 3.171675 -1.018442 0.113723 8 6 0 3.659580 0.287839 0.045055 9 6 0 2.763822 1.355050 -0.075355 10 6 0 1.391817 1.121527 -0.121243 11 1 0 0.710395 1.961281 -0.235748 12 1 0 3.138827 2.373766 -0.140474 13 1 0 4.730219 0.474553 0.077895 14 1 0 3.860959 -1.854752 0.202135 15 1 0 1.419203 -2.272723 0.120092 16 1 0 -0.819571 -1.542927 -0.189766 17 1 0 -1.402015 1.442096 0.200353 18 8 0 -3.247790 -1.296811 -0.155018 19 1 0 -5.028115 0.472349 0.093230 20 1 0 -3.939017 1.468663 1.101480 21 1 0 -3.955886 1.694441 -0.649074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5282703 0.4760323 0.4216074 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6995626572 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000020 0.000042 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) = -459.357859055 A.U. after 12 cycles NFock= 12 Conv=0.87D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.11049089D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298889556 words. Actual scratch disk usage= 276464980 words. GetIJB would need an additional 47582454 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980087402D-01 E2= -0.1909438294D+00 alpha-beta T2 = 0.3735645639D+00 E2= -0.1058735395D+01 beta-beta T2 = 0.6980087402D-01 E2= -0.1909438294D+00 ANorm= 0.1230108252D+01 E2 = -0.1440623054D+01 EUMP2 = -0.46079848210897D+03 IDoAtm=111111111111111111111 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=4.38D-03 Max=8.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.63D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.72D-04 Max=9.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.94D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=3.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.97D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-06 Max=6.47D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.74D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-07 Max=5.23D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.89D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-08 Max=4.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.70D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.16D-09 Max=4.39D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.47D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.94D-10 Max=5.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.18D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.90D-11 Max=2.73D-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 -0.000061650 -0.000074461 -0.000002203 2 6 0.000252375 0.000028811 -0.000069269 3 6 0.000023833 0.000092003 0.000021823 4 6 -0.000050164 -0.000027630 0.000036428 5 6 0.000023947 0.000039623 -0.000038495 6 6 0.000000584 0.000059911 -0.000015709 7 6 0.000010673 0.000011917 -0.000041415 8 6 0.000002001 -0.000005618 0.000008106 9 6 -0.000010953 0.000019018 0.000014998 10 6 -0.000022533 -0.000057733 0.000037723 11 1 -0.000026507 -0.000036824 -0.000014367 12 1 0.000002130 -0.000003025 0.000008077 13 1 0.000005973 0.000000083 -0.000008939 14 1 0.000005645 -0.000006103 -0.000001049 15 1 -0.000005113 -0.000003990 -0.000008375 16 1 0.000003418 -0.000091633 -0.000035511 17 1 0.000001180 0.000010723 0.000023129 18 8 -0.000163517 -0.000011626 0.000078813 19 1 -0.000005513 0.000013779 -0.000018799 20 1 0.000009404 0.000030476 0.000018242 21 1 0.000004788 0.000012298 0.000006790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252375 RMS 0.000049838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181009 RMS 0.000037536 Search for a local minimum. Step number 5 out of a maximum of 106 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 1 2 3 4 5 DE= -8.59D-06 DEPred=-4.21D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 3.3551D-01 1.1382D-01 Trust test= 2.04D+00 RLast= 3.79D-02 DXMaxT set to 1.99D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00576 0.01135 0.01766 0.01872 Eigenvalues --- 0.01970 0.01988 0.02059 0.02081 0.02097 Eigenvalues --- 0.02113 0.02122 0.02142 0.02149 0.02670 Eigenvalues --- 0.03592 0.07356 0.07481 0.15895 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16450 0.16886 0.21457 0.22000 Eigenvalues --- 0.22036 0.22134 0.23519 0.24843 0.25349 Eigenvalues --- 0.26099 0.31045 0.33712 0.33908 0.34120 Eigenvalues --- 0.34129 0.34654 0.34744 0.34867 0.34890 Eigenvalues --- 0.34966 0.35097 0.35849 0.38315 0.41076 Eigenvalues --- 0.41689 0.44964 0.46018 0.46560 0.47028 Eigenvalues --- 0.57526 0.89073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.44889461D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.42546 -3.62335 0.08714 0.11074 Iteration 1 RMS(Cart)= 0.06622397 RMS(Int)= 0.00158306 Iteration 2 RMS(Cart)= 0.00249069 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85775 -0.00001 0.00041 0.00016 0.00057 2.85832 R2 2.06067 0.00001 0.00038 -0.00020 0.00018 2.06084 R3 2.06953 0.00002 -0.00005 0.00012 0.00007 2.06960 R4 2.06971 -0.00001 0.00043 -0.00013 0.00030 2.07001 R5 2.80703 -0.00004 0.00171 -0.00075 0.00095 2.80799 R6 2.32922 0.00018 -0.00125 0.00048 -0.00077 2.32845 R7 2.54947 -0.00006 0.00027 -0.00026 0.00000 2.54947 R8 2.05641 -0.00001 0.00097 -0.00022 0.00074 2.05715 R9 2.76358 -0.00004 0.00139 -0.00045 0.00095 2.76452 R10 2.06234 -0.00002 0.00054 -0.00017 0.00038 2.06272 R11 2.65636 -0.00003 -0.00027 0.00005 -0.00022 2.65614 R12 2.65854 -0.00004 0.00011 -0.00041 -0.00030 2.65825 R13 2.63444 0.00000 0.00019 -0.00012 0.00008 2.63452 R14 2.05727 0.00000 0.00012 -0.00005 0.00007 2.05734 R15 2.63827 -0.00001 0.00047 -0.00002 0.00045 2.63872 R16 2.05481 0.00000 0.00015 -0.00002 0.00013 2.05494 R17 2.64279 -0.00003 -0.00015 0.00003 -0.00012 2.64268 R18 2.05469 0.00000 0.00012 -0.00006 0.00006 2.05474 R19 2.63143 0.00000 0.00061 -0.00009 0.00052 2.63195 R20 2.05507 0.00000 0.00013 -0.00005 0.00008 2.05515 R21 2.05506 0.00002 0.00021 0.00012 0.00033 2.05538 A1 1.91118 0.00003 -0.00007 0.00020 0.00013 1.91130 A2 1.92430 -0.00005 0.00020 -0.00060 -0.00040 1.92390 A3 1.92367 0.00000 -0.00022 0.00047 0.00024 1.92391 A4 1.91541 0.00000 0.00040 -0.00022 0.00017 1.91558 A5 1.91478 0.00000 -0.00072 0.00033 -0.00039 1.91439 A6 1.87423 0.00001 0.00042 -0.00018 0.00025 1.87448 A7 2.03044 0.00004 -0.00192 0.00064 -0.00126 2.02918 A8 2.12221 -0.00004 0.00129 0.00030 0.00161 2.12382 A9 2.13054 0.00000 0.00054 -0.00093 -0.00037 2.13017 A10 2.09907 -0.00001 0.00113 -0.00012 0.00099 2.10006 A11 2.05530 0.00002 0.00130 0.00043 0.00171 2.05701 A12 2.12878 -0.00002 -0.00250 -0.00031 -0.00283 2.12594 A13 2.22125 -0.00013 -0.00360 -0.00219 -0.00579 2.21547 A14 2.02434 0.00003 0.00327 0.00060 0.00386 2.02820 A15 2.03747 0.00009 0.00029 0.00156 0.00185 2.03932 A16 2.06909 0.00004 0.00151 0.00089 0.00240 2.07150 A17 2.14600 -0.00005 -0.00234 -0.00123 -0.00357 2.14243 A18 2.06809 0.00001 0.00083 0.00034 0.00116 2.06925 A19 2.11029 -0.00002 -0.00057 -0.00030 -0.00087 2.10942 A20 2.07922 0.00000 0.00061 0.00016 0.00077 2.07999 A21 2.09366 0.00002 -0.00006 0.00014 0.00007 2.09374 A22 2.09491 0.00002 -0.00005 0.00006 0.00000 2.09492 A23 2.09145 0.00000 0.00011 0.00000 0.00011 2.09156 A24 2.09682 -0.00001 -0.00006 -0.00006 -0.00013 2.09669 A25 2.08794 -0.00001 0.00048 0.00003 0.00051 2.08845 A26 2.09822 0.00002 -0.00086 0.00009 -0.00077 2.09745 A27 2.09700 0.00000 0.00038 -0.00012 0.00025 2.09726 A28 2.10128 0.00000 -0.00040 -0.00005 -0.00045 2.10082 A29 2.09339 -0.00001 0.00036 0.00002 0.00038 2.09377 A30 2.08849 0.00001 0.00002 0.00002 0.00003 2.08853 A31 2.10377 0.00001 -0.00035 -0.00010 -0.00045 2.10331 A32 2.09483 -0.00003 -0.00071 -0.00060 -0.00132 2.09352 A33 2.08444 0.00002 0.00103 0.00067 0.00170 2.08614 D1 -3.13891 0.00001 -0.00169 -0.00024 -0.00194 -3.14085 D2 0.00191 0.00001 -0.00618 -0.00083 -0.00701 -0.00510 D3 -1.02979 0.00000 -0.00112 -0.00077 -0.00189 -1.03168 D4 2.11104 0.00000 -0.00560 -0.00136 -0.00696 2.10407 D5 1.03632 -0.00002 -0.00061 -0.00107 -0.00168 1.03464 D6 -2.10604 -0.00001 -0.00509 -0.00166 -0.00675 -2.11280 D7 -3.14129 -0.00001 -0.03696 -0.00216 -0.03912 3.10277 D8 0.01037 0.00000 -0.02841 -0.00105 -0.02945 -0.01908 D9 0.00107 -0.00001 -0.03245 -0.00157 -0.03403 -0.03296 D10 -3.13045 0.00000 -0.02390 -0.00047 -0.02436 3.12837 D11 3.14099 0.00000 0.00357 0.00020 0.00376 -3.13843 D12 -0.01781 -0.00001 0.00063 -0.00159 -0.00097 -0.01878 D13 -0.01110 -0.00001 -0.00533 -0.00095 -0.00627 -0.01737 D14 3.11328 -0.00002 -0.00827 -0.00274 -0.01100 3.10228 D15 2.93401 -0.00011 -0.05440 -0.02945 -0.08385 2.85016 D16 -0.20848 -0.00011 -0.05703 -0.02927 -0.08630 -0.29478 D17 -0.19026 -0.00010 -0.05147 -0.02764 -0.07911 -0.26937 D18 2.95044 -0.00010 -0.05410 -0.02746 -0.08156 2.86888 D19 -3.12847 0.00001 0.00277 0.00193 0.00470 -3.12377 D20 0.00740 0.00001 -0.00029 0.00102 0.00072 0.00812 D21 0.01398 0.00001 0.00528 0.00177 0.00705 0.02103 D22 -3.13333 0.00000 0.00222 0.00085 0.00307 -3.13026 D23 3.12967 -0.00001 -0.00253 -0.00169 -0.00423 3.12543 D24 -0.03031 -0.00002 -0.00477 -0.00362 -0.00839 -0.03870 D25 -0.01282 -0.00001 -0.00516 -0.00152 -0.00668 -0.01950 D26 3.11039 -0.00002 -0.00740 -0.00344 -0.01084 3.09955 D27 -0.00589 -0.00001 -0.00309 -0.00098 -0.00406 -0.00995 D28 3.13774 0.00000 -0.00077 -0.00039 -0.00116 3.13658 D29 3.14147 0.00000 0.00000 -0.00005 -0.00006 3.14141 D30 0.00191 0.00000 0.00231 0.00053 0.00284 0.00476 D31 -0.00359 0.00000 0.00068 -0.00009 0.00059 -0.00300 D32 -3.13768 0.00000 0.00068 0.00047 0.00115 -3.13653 D33 3.13596 -0.00001 -0.00165 -0.00068 -0.00232 3.13364 D34 0.00187 0.00000 -0.00164 -0.00012 -0.00176 0.00011 D35 0.00470 0.00000 -0.00058 0.00033 -0.00025 0.00446 D36 -3.12965 0.00001 0.00342 0.00133 0.00474 -3.12491 D37 3.13880 0.00000 -0.00059 -0.00023 -0.00082 3.13798 D38 0.00445 0.00000 0.00340 0.00077 0.00417 0.00862 D39 0.00365 0.00000 0.00287 0.00049 0.00336 0.00700 D40 -3.11967 0.00001 0.00512 0.00241 0.00753 -3.11215 D41 3.13802 0.00000 -0.00111 -0.00050 -0.00161 3.13640 D42 0.01470 0.00001 0.00113 0.00142 0.00256 0.01725 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.246580 0.001800 NO RMS Displacement 0.066547 0.001200 NO Predicted change in Energy=-1.867778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015614 0.085253 0.006258 2 6 0 0.003651 -0.069272 1.510853 3 6 0 1.326971 -0.035349 2.185862 4 6 0 1.408489 -0.120646 3.529816 5 6 0 2.626472 -0.098373 4.339855 6 6 0 2.516001 0.157743 5.717471 7 6 0 3.648955 0.210400 6.528171 8 6 0 4.913601 -0.004327 5.976485 9 6 0 5.035546 -0.275354 4.609985 10 6 0 3.904665 -0.326546 3.798635 11 1 0 4.012625 -0.565631 2.743083 12 1 0 6.016629 -0.458750 4.178031 13 1 0 5.798395 0.031531 6.607457 14 1 0 3.544594 0.414413 7.591178 15 1 0 1.530510 0.325164 6.148795 16 1 0 0.460892 -0.194917 4.066485 17 1 0 2.212752 0.078513 1.563390 18 8 0 -1.047267 -0.208866 2.138791 19 1 0 -1.006413 0.045227 -0.372111 20 1 0 0.476610 1.038664 -0.272892 21 1 0 0.610182 -0.712618 -0.451777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512557 0.000000 3 C 2.546543 1.485922 0.000000 4 C 3.794464 2.460166 1.349122 0.000000 5 C 5.062644 3.857887 2.516418 1.462923 0.000000 6 C 6.234994 4.905006 3.731399 2.467777 1.405569 7 C 7.466739 6.208055 4.930279 3.757581 2.435064 8 C 7.722818 6.637296 5.218591 4.276159 2.813958 9 C 6.820855 5.913295 4.437060 3.787644 2.430623 10 C 5.447607 4.529684 3.054559 2.519038 1.406684 11 H 4.887736 4.223344 2.793641 2.756536 2.165510 12 H 7.328835 6.589494 5.112817 4.665775 3.413096 13 H 8.776063 7.717810 6.288768 5.363424 3.901280 14 H 8.372160 7.052843 5.859827 4.619946 3.417162 15 H 6.331132 4.898713 3.984499 2.659453 2.157030 16 H 4.094168 2.599252 2.076607 1.091545 2.184900 17 H 2.692977 2.214661 1.088597 2.133854 2.812688 18 O 2.400816 1.232162 2.381035 2.823733 4.284069 19 H 1.090551 2.139834 3.463293 4.591763 5.951562 20 H 1.095187 2.152431 2.814621 4.083257 5.214614 21 H 1.095401 2.152600 2.815958 4.103755 5.234736 6 7 8 9 10 6 C 0.000000 7 C 1.394128 0.000000 8 C 2.416990 1.396350 0.000000 9 C 2.786073 2.416201 1.398445 0.000000 10 C 2.417614 2.793576 2.421737 1.392768 0.000000 11 H 3.407366 3.880899 3.403191 2.148477 1.087661 12 H 3.873543 3.402470 2.158149 1.087540 2.149840 13 H 3.403250 2.158326 1.087323 2.160095 3.406452 14 H 2.152826 1.087427 2.157952 3.403855 3.880987 15 H 1.088698 2.155205 3.403463 3.874769 3.403614 16 H 2.659624 4.048201 4.848819 4.607529 3.456681 17 H 4.165889 5.170022 5.174636 4.168348 2.832483 18 O 5.063421 6.441812 7.092367 6.565960 5.224036 19 H 7.035842 8.325480 8.680650 7.837685 6.453837 20 H 6.389021 7.550117 7.734949 6.808306 5.494787 21 H 6.515313 7.668493 7.768117 6.737691 5.391537 11 12 13 14 15 11 H 0.000000 12 H 2.467090 0.000000 13 H 4.298717 2.487994 0.000000 14 H 4.968256 4.303829 2.488759 0.000000 15 H 4.307353 4.962227 4.302491 2.478905 0.000000 16 H 3.808364 5.563117 5.915806 4.722707 2.398037 17 H 2.246362 4.646986 6.188833 6.182302 4.642438 18 O 5.108322 7.356600 8.178622 7.155571 4.796900 19 H 5.938714 8.383370 9.747818 9.179430 7.002610 20 H 4.916633 7.262560 8.756422 8.464385 6.546591 21 H 4.669621 7.122446 8.792275 8.635398 6.744742 16 17 18 19 20 16 H 0.000000 17 H 3.067452 0.000000 18 O 2.447599 3.322859 0.000000 19 H 4.681003 3.756367 2.524056 0.000000 20 H 4.511337 2.703334 3.113639 1.787768 0.000000 21 H 4.550274 2.693514 3.116399 1.787191 1.765454 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.037920 0.940583 0.236216 2 6 0 -2.969536 -0.101632 -0.009078 3 6 0 -1.562308 0.370625 0.059095 4 6 0 -0.543439 -0.498863 -0.102233 5 6 0 0.886894 -0.194742 -0.059775 6 6 0 1.797055 -1.252888 0.106229 7 6 0 3.168610 -1.012427 0.174107 8 6 0 3.655682 0.291666 0.065038 9 6 0 2.761437 1.351503 -0.115844 10 6 0 1.390869 1.112853 -0.182105 11 1 0 0.709613 1.943805 -0.350677 12 1 0 3.136395 2.367338 -0.216977 13 1 0 4.725254 0.481390 0.112931 14 1 0 3.857592 -1.843096 0.307482 15 1 0 1.418512 -2.270111 0.191229 16 1 0 -0.820961 -1.542334 -0.262293 17 1 0 -1.389232 1.426378 0.260274 18 8 0 -3.254071 -1.276929 -0.245591 19 1 0 -5.022444 0.477567 0.161176 20 1 0 -3.912578 1.384985 1.229308 21 1 0 -3.953647 1.749457 -0.497627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5170085 0.4758569 0.4227877 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7346815479 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001626 -0.000090 0.000279 Ang= -0.19 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) = -459.357795886 A.U. after 14 cycles NFock= 14 Conv=0.49D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10850913D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 298950606 words. Actual scratch disk usage= 276526030 words. GetIJB would need an additional 47582796 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980295158D-01 E2= -0.1909479318D+00 alpha-beta T2 = 0.3736134529D+00 E2= -0.1058809708D+01 beta-beta T2 = 0.6980295158D-01 E2= -0.1909479318D+00 ANorm= 0.1230129813D+01 E2 = -0.1440705571D+01 EUMP2 = -0.46079850145743D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.69D-04 Max=9.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.85D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-06 Max=6.40D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.69D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.17D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.86D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=4.50D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.04D-09 Max=1.82D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-09 Max=5.94D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.37D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.10D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.48D-11 Max=9.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 -0.000243250 -0.000419244 0.000034032 2 6 0.001050954 0.000329614 -0.000303237 3 6 -0.000013778 0.000110027 0.000080552 4 6 -0.000013561 -0.000154007 0.000251217 5 6 -0.000055414 -0.000079235 -0.000228553 6 6 0.000033611 0.000118942 0.000038373 7 6 0.000013240 -0.000080630 -0.000122413 8 6 0.000005079 0.000063902 0.000025650 9 6 -0.000047762 -0.000065263 0.000060184 10 6 -0.000020452 0.000052997 0.000061866 11 1 -0.000094370 0.000018917 0.000024471 12 1 -0.000008965 0.000033221 0.000045297 13 1 0.000021464 -0.000029069 -0.000059482 14 1 0.000012185 0.000010192 -0.000055111 15 1 0.000000852 -0.000027247 -0.000047438 16 1 0.000070582 -0.000035187 -0.000252942 17 1 -0.000147382 0.000027559 0.000166891 18 8 -0.000562044 -0.000039695 0.000170432 19 1 0.000033146 0.000058361 -0.000004238 20 1 -0.000008560 -0.000011661 0.000062465 21 1 -0.000025576 0.000117507 0.000051984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050954 RMS 0.000190490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570724 RMS 0.000118403 Search for a local minimum. Step number 6 out of a maximum of 106 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 1 2 3 4 5 6 DE= -1.93D-05 DEPred=-1.87D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 3.3551D-01 5.4046D-01 Trust test= 1.04D+00 RLast= 1.80D-01 DXMaxT set to 3.36D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00576 0.01259 0.01771 0.01918 Eigenvalues --- 0.01973 0.01989 0.02061 0.02082 0.02097 Eigenvalues --- 0.02118 0.02124 0.02143 0.02151 0.02666 Eigenvalues --- 0.03520 0.07357 0.07498 0.15870 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16076 0.16462 0.16883 0.21443 0.22000 Eigenvalues --- 0.22102 0.22163 0.23509 0.24821 0.25354 Eigenvalues --- 0.26644 0.31086 0.33762 0.33907 0.34128 Eigenvalues --- 0.34249 0.34690 0.34766 0.34858 0.34890 Eigenvalues --- 0.34965 0.35097 0.35516 0.38051 0.41063 Eigenvalues --- 0.41696 0.44975 0.45920 0.46270 0.46846 Eigenvalues --- 0.55975 0.94385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.38753731D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33278 -2.87554 2.48150 0.00422 0.05704 Iteration 1 RMS(Cart)= 0.01239611 RMS(Int)= 0.00006155 Iteration 2 RMS(Cart)= 0.00009451 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85832 -0.00017 -0.00026 -0.00032 -0.00057 2.85774 R2 2.06084 -0.00003 -0.00021 0.00008 -0.00013 2.06071 R3 2.06960 -0.00003 -0.00006 0.00001 -0.00005 2.06956 R4 2.07001 -0.00012 -0.00034 0.00004 -0.00031 2.06970 R5 2.80799 -0.00022 -0.00103 0.00047 -0.00055 2.80743 R6 2.32845 0.00057 0.00065 -0.00004 0.00062 2.32906 R7 2.54947 -0.00025 -0.00041 0.00016 -0.00025 2.54922 R8 2.05715 -0.00021 -0.00076 0.00033 -0.00043 2.05672 R9 2.76452 -0.00026 -0.00082 0.00019 -0.00063 2.76389 R10 2.06272 -0.00018 -0.00048 0.00008 -0.00041 2.06231 R11 2.65614 -0.00008 -0.00001 -0.00003 -0.00004 2.65610 R12 2.65825 -0.00016 -0.00024 -0.00003 -0.00027 2.65798 R13 2.63452 -0.00003 -0.00011 0.00005 -0.00007 2.63445 R14 2.05734 -0.00002 -0.00009 0.00003 -0.00006 2.05728 R15 2.63872 -0.00005 -0.00026 0.00022 -0.00004 2.63868 R16 2.05494 -0.00005 -0.00014 0.00003 -0.00011 2.05483 R17 2.64268 -0.00013 -0.00008 -0.00009 -0.00017 2.64250 R18 2.05474 -0.00002 -0.00008 0.00003 -0.00005 2.05469 R19 2.63195 -0.00004 -0.00031 0.00026 -0.00006 2.63189 R20 2.05515 -0.00003 -0.00011 0.00004 -0.00007 2.05509 R21 2.05538 -0.00004 -0.00016 0.00008 -0.00008 2.05530 A1 1.91130 0.00006 0.00030 -0.00016 0.00015 1.91145 A2 1.92390 -0.00011 -0.00047 0.00009 -0.00037 1.92352 A3 1.92391 0.00002 0.00016 -0.00007 0.00009 1.92400 A4 1.91558 0.00000 -0.00025 0.00007 -0.00018 1.91540 A5 1.91439 0.00003 0.00046 0.00005 0.00051 1.91489 A6 1.87448 0.00001 -0.00021 0.00003 -0.00019 1.87429 A7 2.02918 0.00030 0.00116 -0.00005 0.00112 2.03030 A8 2.12382 -0.00031 -0.00074 -0.00050 -0.00123 2.12259 A9 2.13017 0.00002 -0.00044 0.00055 0.00012 2.13029 A10 2.10006 0.00005 -0.00047 0.00076 0.00031 2.10036 A11 2.05701 0.00003 -0.00042 0.00055 0.00014 2.05715 A12 2.12594 -0.00007 0.00090 -0.00130 -0.00038 2.12556 A13 2.21547 -0.00034 0.00087 -0.00225 -0.00137 2.21410 A14 2.02820 -0.00002 -0.00140 0.00100 -0.00040 2.02780 A15 2.03932 0.00036 0.00054 0.00126 0.00180 2.04112 A16 2.07150 0.00016 -0.00039 0.00102 0.00062 2.07212 A17 2.14243 -0.00016 0.00071 -0.00134 -0.00064 2.14179 A18 2.06925 0.00000 -0.00032 0.00033 0.00002 2.06927 A19 2.10942 -0.00006 0.00012 -0.00032 -0.00019 2.10923 A20 2.07999 -0.00002 -0.00029 0.00015 -0.00013 2.07985 A21 2.09374 0.00008 0.00016 0.00017 0.00033 2.09407 A22 2.09492 0.00006 0.00013 0.00010 0.00023 2.09515 A23 2.09156 -0.00003 -0.00007 -0.00006 -0.00013 2.09144 A24 2.09669 -0.00004 -0.00006 -0.00004 -0.00010 2.09659 A25 2.08845 -0.00005 -0.00027 0.00013 -0.00014 2.08831 A26 2.09745 0.00009 0.00051 -0.00006 0.00045 2.09790 A27 2.09726 -0.00004 -0.00024 -0.00008 -0.00031 2.09695 A28 2.10082 -0.00001 0.00015 -0.00019 -0.00003 2.10079 A29 2.09377 -0.00004 -0.00022 0.00003 -0.00019 2.09358 A30 2.08853 0.00005 0.00008 0.00016 0.00024 2.08877 A31 2.10331 0.00005 0.00020 -0.00005 0.00015 2.10346 A32 2.09352 -0.00012 0.00004 -0.00065 -0.00061 2.09291 A33 2.08614 0.00007 -0.00024 0.00070 0.00046 2.08660 D1 -3.14085 0.00000 0.00028 -0.00059 -0.00031 -3.14116 D2 -0.00510 0.00008 0.00286 -0.00049 0.00238 -0.00272 D3 -1.03168 -0.00004 -0.00014 -0.00055 -0.00068 -1.03236 D4 2.10407 0.00004 0.00245 -0.00044 0.00201 2.10608 D5 1.03464 -0.00008 -0.00059 -0.00050 -0.00109 1.03355 D6 -2.11280 0.00000 0.00200 -0.00040 0.00160 -2.11120 D7 3.10277 0.00018 0.01617 0.00249 0.01866 3.12143 D8 -0.01908 0.00012 0.01272 0.00177 0.01449 -0.00459 D9 -0.03296 0.00010 0.01357 0.00239 0.01596 -0.01699 D10 3.12837 0.00005 0.01012 0.00167 0.01179 3.14016 D11 -3.13843 -0.00003 -0.00153 -0.00076 -0.00228 -3.14071 D12 -0.01878 -0.00002 -0.00086 -0.00006 -0.00091 -0.01968 D13 -0.01737 0.00003 0.00207 0.00001 0.00206 -0.01531 D14 3.10228 0.00004 0.00274 0.00070 0.00344 3.10572 D15 2.85016 -0.00004 0.01389 -0.00787 0.00602 2.85618 D16 -0.29478 -0.00002 0.01513 -0.00734 0.00778 -0.28700 D17 -0.26937 -0.00005 0.01322 -0.00857 0.00466 -0.26471 D18 2.86888 -0.00002 0.01446 -0.00804 0.00642 2.87530 D19 -3.12377 0.00001 -0.00054 0.00044 -0.00009 -3.12386 D20 0.00812 0.00002 0.00048 0.00055 0.00103 0.00915 D21 0.02103 -0.00002 -0.00172 -0.00006 -0.00178 0.01925 D22 -3.13026 0.00000 -0.00070 0.00005 -0.00066 -3.13092 D23 3.12543 0.00000 0.00053 -0.00037 0.00016 3.12560 D24 -0.03870 -0.00001 0.00083 -0.00037 0.00046 -0.03823 D25 -0.01950 0.00002 0.00177 0.00015 0.00192 -0.01758 D26 3.09955 0.00002 0.00207 0.00016 0.00223 3.10178 D27 -0.00995 0.00001 0.00100 0.00004 0.00103 -0.00892 D28 3.13658 0.00000 0.00016 -0.00010 0.00005 3.13663 D29 3.14141 0.00000 -0.00002 -0.00007 -0.00009 3.14132 D30 0.00476 -0.00002 -0.00086 -0.00021 -0.00107 0.00368 D31 -0.00300 -0.00001 -0.00029 -0.00011 -0.00041 -0.00341 D32 -3.13653 0.00000 -0.00013 -0.00002 -0.00015 -3.13668 D33 3.13364 0.00001 0.00055 0.00003 0.00058 3.13422 D34 0.00011 0.00001 0.00071 0.00013 0.00084 0.00095 D35 0.00446 0.00001 0.00036 0.00021 0.00056 0.00502 D36 -3.12491 -0.00001 -0.00109 0.00002 -0.00107 -3.12598 D37 3.13798 0.00000 0.00020 0.00011 0.00031 3.13829 D38 0.00862 -0.00002 -0.00125 -0.00008 -0.00132 0.00730 D39 0.00700 -0.00002 -0.00111 -0.00023 -0.00134 0.00566 D40 -3.11215 -0.00001 -0.00141 -0.00022 -0.00163 -3.11378 D41 3.13640 0.00000 0.00033 -0.00005 0.00028 3.13669 D42 0.01725 0.00001 0.00002 -0.00003 -0.00001 0.01725 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.050921 0.001800 NO RMS Displacement 0.012391 0.001200 NO Predicted change in Energy=-1.197374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018410 0.073667 0.004993 2 6 0 0.004242 -0.058089 1.511428 3 6 0 1.326404 -0.025641 2.188132 4 6 0 1.406500 -0.113159 3.531896 5 6 0 2.624638 -0.094993 4.341202 6 6 0 2.515577 0.152075 5.720560 7 6 0 3.649551 0.200225 6.530052 8 6 0 4.913821 -0.008758 5.975365 9 6 0 5.034297 -0.270037 4.606931 10 6 0 3.902447 -0.316545 3.796702 11 1 0 4.008928 -0.546547 2.739026 12 1 0 6.015214 -0.447955 4.172406 13 1 0 5.799569 0.023688 6.605138 14 1 0 3.546339 0.397184 7.594441 15 1 0 1.530340 0.314910 6.154132 16 1 0 0.458264 -0.187170 4.067032 17 1 0 2.213224 0.085005 1.566959 18 8 0 -1.049087 -0.181920 2.139274 19 1 0 -1.003564 0.036488 -0.373610 20 1 0 0.487221 1.019145 -0.287700 21 1 0 0.607136 -0.735316 -0.440535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.546921 1.485629 0.000000 4 C 3.794831 2.460010 1.348990 0.000000 5 C 5.061974 3.856871 2.515140 1.462589 0.000000 6 C 6.237764 4.905891 3.731456 2.467924 1.405548 7 C 7.468440 6.208187 4.929533 3.757449 2.434885 8 C 7.721216 6.635747 5.216606 4.275832 2.813945 9 C 6.815797 5.910035 4.433823 3.786980 2.430578 10 C 5.441972 4.526066 3.050921 2.518181 1.406542 11 H 4.876867 4.217001 2.787609 2.754832 2.164977 12 H 7.321275 6.585179 5.108877 4.665038 3.413074 13 H 8.774178 7.716112 6.286619 5.363077 3.901240 14 H 8.375600 7.053848 5.859613 4.619917 3.416919 15 H 6.336879 4.901306 3.985815 2.659831 2.156901 16 H 4.094102 2.598828 2.076059 1.091330 2.185599 17 H 2.693895 2.214308 1.088369 2.133319 2.810353 18 O 2.400006 1.232488 2.381127 2.823833 4.283958 19 H 1.090483 2.139624 3.463400 4.591708 5.950680 20 H 1.095163 2.151875 2.815235 4.088582 5.218868 21 H 1.095238 2.152273 2.816181 4.099545 5.229277 6 7 8 9 10 6 C 0.000000 7 C 1.394092 0.000000 8 C 2.417099 1.396328 0.000000 9 C 2.786090 2.416001 1.398353 0.000000 10 C 2.417487 2.793244 2.421608 1.392738 0.000000 11 H 3.407009 3.880554 3.403225 2.148699 1.087620 12 H 3.873535 3.402204 2.157920 1.087504 2.149932 13 H 3.403463 2.158560 1.087297 2.159802 3.406192 14 H 2.152668 1.087368 2.157824 3.403589 3.880598 15 H 1.088666 2.155347 3.403625 3.874752 3.403396 16 H 2.661161 4.049796 4.850315 4.608517 3.457197 17 H 4.165131 5.168037 5.170693 4.162444 2.826035 18 O 5.063989 6.442217 7.092380 6.565413 5.223301 19 H 7.038226 8.326995 8.679112 7.832976 6.448650 20 H 6.400408 7.559940 7.738046 6.804065 5.489096 21 H 6.510661 7.662937 7.761391 6.730019 5.384108 11 12 13 14 15 11 H 0.000000 12 H 2.467687 0.000000 13 H 4.298649 2.487395 0.000000 14 H 4.967864 4.303479 2.489029 0.000000 15 H 4.306792 4.962187 4.302852 2.479015 0.000000 16 H 3.807882 5.564063 5.917430 4.724436 2.399462 17 H 2.235432 4.639777 6.184568 6.181035 4.643419 18 O 5.106483 7.355864 8.178649 7.156266 4.797850 19 H 5.929040 8.376407 9.746061 9.182678 7.007825 20 H 4.900498 7.252836 8.759177 8.477806 6.563630 21 H 4.660197 7.114007 8.785155 8.630314 6.741284 16 17 18 19 20 16 H 0.000000 17 H 3.066648 0.000000 18 O 2.447118 3.322870 0.000000 19 H 4.680413 3.757111 2.522769 0.000000 20 H 4.518819 2.700271 3.113358 1.787578 0.000000 21 H 4.543214 2.698606 3.115243 1.787321 1.765183 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.037242 0.944569 0.216868 2 6 0 -2.968579 -0.102103 -0.005269 3 6 0 -1.561098 0.368394 0.063448 4 6 0 -0.543044 -0.501559 -0.099409 5 6 0 0.886768 -0.196334 -0.058892 6 6 0 1.799047 -1.253935 0.098556 7 6 0 3.170319 -1.011413 0.164052 8 6 0 3.654980 0.294152 0.062394 9 6 0 2.758458 1.353489 -0.109205 10 6 0 1.388145 1.112859 -0.172897 11 1 0 0.704479 1.943508 -0.332711 12 1 0 3.131482 2.370651 -0.203549 13 1 0 4.724263 0.485770 0.108557 14 1 0 3.861000 -1.841644 0.290726 15 1 0 1.422291 -2.272261 0.177674 16 1 0 -0.821773 -1.544367 -0.260232 17 1 0 -1.386767 1.424138 0.262351 18 8 0 -3.254373 -1.280242 -0.227384 19 1 0 -5.021736 0.481450 0.143066 20 1 0 -3.917529 1.403968 1.203785 21 1 0 -3.947242 1.742011 -0.528472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5181662 0.4761968 0.4227655 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7976559853 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 -0.000009 -0.000133 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) = -459.357795758 A.U. after 12 cycles NFock= 12 Conv=0.87D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10855325D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 299209800 words. Actual scratch disk usage= 276658760 words. GetIJB would need an additional 47582922 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980306937D-01 E2= -0.1909554028D+00 alpha-beta T2 = 0.3735895735D+00 E2= -0.1058801471D+01 beta-beta T2 = 0.6980306937D-01 E2= -0.1909554028D+00 ANorm= 0.1230120202D+01 E2 = -0.1440712277D+01 EUMP2 = -0.46079850803484D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.35D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.60D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.70D-04 Max=9.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.86D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-06 Max=6.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.70D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.20D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.87D-08 Max=1.22D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=4.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-09 Max=1.80D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.18D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.08D-10 Max=4.87D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.43D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.94D-11 Max=2.93D-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 -0.000071286 -0.000135669 0.000004282 2 6 0.000409741 0.000046070 -0.000114705 3 6 -0.000125424 0.000076481 -0.000037200 4 6 -0.000012497 -0.000156519 0.000070550 5 6 -0.000025339 0.000011743 -0.000036087 6 6 0.000023015 0.000040875 -0.000016145 7 6 0.000019082 -0.000045054 -0.000043145 8 6 -0.000020757 0.000049015 0.000030198 9 6 -0.000042199 -0.000019219 -0.000033971 10 6 0.000073370 0.000016311 0.000051283 11 1 0.000019063 -0.000048621 0.000055338 12 1 0.000000596 0.000007424 0.000011304 13 1 0.000003145 -0.000018891 -0.000009738 14 1 0.000008419 0.000010249 -0.000007726 15 1 -0.000003807 -0.000014397 -0.000013229 16 1 0.000013791 0.000020311 -0.000065531 17 1 -0.000095305 0.000085362 0.000024145 18 8 -0.000194202 0.000015751 0.000128718 19 1 0.000007197 0.000018831 0.000001678 20 1 0.000008757 0.000017137 -0.000001499 21 1 0.000004640 0.000022810 0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409741 RMS 0.000076446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229960 RMS 0.000047647 Search for a local minimum. Step number 7 out of a maximum of 106 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 1 2 3 4 5 6 7 DE= -6.58D-06 DEPred=-1.20D-06 R= 5.49D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 5.6427D-01 1.0329D-01 Trust test= 5.49D+00 RLast= 3.44D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00098 0.00494 0.00576 0.01767 0.01844 Eigenvalues --- 0.01987 0.02024 0.02065 0.02087 0.02100 Eigenvalues --- 0.02119 0.02122 0.02143 0.02145 0.02690 Eigenvalues --- 0.03530 0.07361 0.07409 0.15845 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16015 Eigenvalues --- 0.16202 0.16428 0.16614 0.21998 0.22083 Eigenvalues --- 0.22103 0.22681 0.23638 0.24860 0.25824 Eigenvalues --- 0.27208 0.31024 0.33774 0.33902 0.34050 Eigenvalues --- 0.34207 0.34621 0.34693 0.34844 0.34887 Eigenvalues --- 0.34964 0.35096 0.35221 0.37645 0.41157 Eigenvalues --- 0.41827 0.45070 0.45953 0.46163 0.46785 Eigenvalues --- 0.56208 0.88202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.29933881D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21905 0.72234 -4.69301 3.81258 -0.06096 Iteration 1 RMS(Cart)= 0.01020275 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00007862 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 -0.00001 -0.00014 -0.00020 -0.00034 2.85740 R2 2.06071 -0.00001 -0.00026 0.00017 -0.00009 2.06063 R3 2.06956 0.00002 0.00004 0.00008 0.00012 2.06968 R4 2.06970 -0.00001 -0.00034 0.00021 -0.00013 2.06957 R5 2.80743 -0.00016 -0.00115 0.00054 -0.00061 2.80682 R6 2.32906 0.00023 0.00079 -0.00020 0.00060 2.32966 R7 2.54922 0.00001 -0.00049 0.00051 0.00002 2.54924 R8 2.05672 -0.00008 -0.00065 0.00046 -0.00019 2.05653 R9 2.76389 0.00004 -0.00086 0.00085 -0.00001 2.76389 R10 2.06231 -0.00005 -0.00047 0.00024 -0.00023 2.06208 R11 2.65610 -0.00003 -0.00002 -0.00005 -0.00007 2.65603 R12 2.65798 0.00005 -0.00050 0.00041 -0.00009 2.65789 R13 2.63445 -0.00001 -0.00015 0.00009 -0.00006 2.63439 R14 2.05728 0.00000 -0.00009 0.00006 -0.00003 2.05725 R15 2.63868 -0.00005 -0.00014 0.00016 0.00001 2.63869 R16 2.05483 -0.00001 -0.00011 0.00009 -0.00002 2.05481 R17 2.64250 -0.00002 -0.00009 -0.00005 -0.00014 2.64237 R18 2.05469 0.00000 -0.00009 0.00006 -0.00003 2.05467 R19 2.63189 -0.00005 -0.00022 0.00025 0.00003 2.63192 R20 2.05509 -0.00001 -0.00010 0.00008 -0.00002 2.05507 R21 2.05530 -0.00004 -0.00001 -0.00004 -0.00005 2.05525 A1 1.91145 0.00001 0.00040 -0.00040 -0.00001 1.91144 A2 1.92352 -0.00001 -0.00082 0.00051 -0.00030 1.92322 A3 1.92400 0.00001 0.00041 -0.00014 0.00027 1.92426 A4 1.91540 -0.00001 -0.00033 0.00014 -0.00019 1.91521 A5 1.91489 0.00001 0.00058 -0.00014 0.00045 1.91534 A6 1.87429 -0.00001 -0.00025 0.00004 -0.00022 1.87408 A7 2.03030 0.00010 0.00129 -0.00033 0.00094 2.03125 A8 2.12259 -0.00004 -0.00042 -0.00024 -0.00067 2.12192 A9 2.13029 -0.00006 -0.00083 0.00057 -0.00027 2.13002 A10 2.10036 -0.00003 -0.00022 0.00064 0.00043 2.10080 A11 2.05715 -0.00002 0.00019 0.00020 0.00041 2.05757 A12 2.12556 0.00005 0.00000 -0.00084 -0.00083 2.12473 A13 2.21410 0.00010 -0.00170 -0.00063 -0.00232 2.21177 A14 2.02780 -0.00010 -0.00024 0.00047 0.00023 2.02803 A15 2.04112 0.00000 0.00192 0.00013 0.00205 2.04316 A16 2.07212 -0.00009 0.00068 0.00019 0.00086 2.07298 A17 2.14179 0.00014 -0.00080 -0.00020 -0.00099 2.14080 A18 2.06927 -0.00006 0.00012 0.00001 0.00013 2.06940 A19 2.10923 0.00002 -0.00024 -0.00005 -0.00028 2.10895 A20 2.07985 -0.00003 -0.00005 0.00004 -0.00001 2.07984 A21 2.09407 0.00001 0.00028 0.00001 0.00029 2.09436 A22 2.09515 0.00002 0.00018 0.00004 0.00022 2.09536 A23 2.09144 0.00000 -0.00006 0.00000 -0.00006 2.09138 A24 2.09659 -0.00002 -0.00012 -0.00003 -0.00015 2.09644 A25 2.08831 -0.00002 -0.00015 0.00013 -0.00002 2.08829 A26 2.09790 0.00002 0.00042 -0.00019 0.00022 2.09812 A27 2.09695 0.00000 -0.00027 0.00006 -0.00021 2.09673 A28 2.10079 0.00001 0.00001 -0.00015 -0.00013 2.10066 A29 2.09358 -0.00002 -0.00014 0.00004 -0.00010 2.09348 A30 2.08877 0.00001 0.00012 0.00011 0.00024 2.08900 A31 2.10346 0.00003 0.00006 0.00001 0.00007 2.10353 A32 2.09291 0.00002 -0.00062 -0.00009 -0.00071 2.09220 A33 2.08660 -0.00004 0.00053 0.00007 0.00060 2.08720 D1 -3.14116 0.00000 0.00025 -0.00089 -0.00064 3.14138 D2 -0.00272 0.00002 0.00073 -0.00021 0.00053 -0.00219 D3 -1.03236 -0.00001 -0.00042 -0.00065 -0.00107 -1.03343 D4 2.10608 0.00001 0.00006 0.00003 0.00010 2.10618 D5 1.03355 -0.00002 -0.00099 -0.00037 -0.00136 1.03219 D6 -2.11120 0.00000 -0.00050 0.00031 -0.00019 -2.11139 D7 3.12143 0.00007 0.00879 0.00472 0.01351 3.13495 D8 -0.00459 0.00006 0.00732 0.00475 0.01206 0.00747 D9 -0.01699 0.00005 0.00830 0.00404 0.01234 -0.00465 D10 3.14016 0.00005 0.00682 0.00407 0.01089 -3.13213 D11 -3.14071 -0.00001 -0.00102 -0.00041 -0.00142 3.14106 D12 -0.01968 -0.00005 -0.00188 -0.00193 -0.00380 -0.02348 D13 -0.01531 -0.00001 0.00055 -0.00043 0.00010 -0.01520 D14 3.10572 -0.00005 -0.00032 -0.00196 -0.00228 3.10344 D15 2.85618 -0.00008 -0.01683 -0.00575 -0.02258 2.83360 D16 -0.28700 -0.00008 -0.01578 -0.00619 -0.02197 -0.30897 D17 -0.26471 -0.00004 -0.01594 -0.00423 -0.02016 -0.28487 D18 2.87530 -0.00004 -0.01489 -0.00466 -0.01955 2.85574 D19 -3.12386 0.00000 0.00133 -0.00010 0.00124 -3.12262 D20 0.00915 0.00001 0.00125 0.00011 0.00136 0.01051 D21 0.01925 0.00001 0.00034 0.00032 0.00066 0.01991 D22 -3.13092 0.00001 0.00025 0.00053 0.00078 -3.13014 D23 3.12560 0.00000 -0.00113 0.00005 -0.00107 3.12452 D24 -0.03823 -0.00003 -0.00250 -0.00066 -0.00315 -0.04138 D25 -0.01758 -0.00001 -0.00008 -0.00039 -0.00047 -0.01805 D26 3.10178 -0.00003 -0.00145 -0.00109 -0.00254 3.09924 D27 -0.00892 0.00000 -0.00016 0.00016 0.00000 -0.00892 D28 3.13663 -0.00001 -0.00025 -0.00028 -0.00052 3.13610 D29 3.14132 0.00000 -0.00007 -0.00005 -0.00012 3.14120 D30 0.00368 -0.00001 -0.00016 -0.00048 -0.00064 0.00304 D31 -0.00341 -0.00001 -0.00028 -0.00057 -0.00085 -0.00426 D32 -3.13668 0.00001 0.00029 0.00020 0.00049 -3.13618 D33 3.13422 0.00000 -0.00019 -0.00014 -0.00033 3.13389 D34 0.00095 0.00001 0.00038 0.00063 0.00102 0.00197 D35 0.00502 0.00001 0.00054 0.00051 0.00105 0.00607 D36 -3.12598 0.00001 0.00038 0.00064 0.00103 -3.12495 D37 3.13829 -0.00001 -0.00003 -0.00027 -0.00029 3.13800 D38 0.00730 0.00000 -0.00019 -0.00013 -0.00032 0.00698 D39 0.00566 0.00000 -0.00037 -0.00002 -0.00039 0.00527 D40 -3.11378 0.00002 0.00101 0.00068 0.00170 -3.11208 D41 3.13669 0.00000 -0.00021 -0.00016 -0.00037 3.13632 D42 0.01725 0.00002 0.00117 0.00054 0.00172 0.01897 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.049218 0.001800 NO RMS Displacement 0.010207 0.001200 NO Predicted change in Energy=-5.491149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021157 0.076517 0.005142 2 6 0 0.005409 -0.057044 1.511220 3 6 0 1.325341 -0.017305 2.191173 4 6 0 1.404234 -0.121580 3.533823 5 6 0 2.622663 -0.100365 4.342610 6 6 0 2.515603 0.154796 5.720615 7 6 0 3.650919 0.207254 6.527901 8 6 0 4.914321 -0.005378 5.972602 9 6 0 5.032599 -0.275695 4.605808 10 6 0 3.899441 -0.326309 3.797627 11 1 0 4.003239 -0.564809 2.741596 12 1 0 6.012764 -0.457404 4.171177 13 1 0 5.801082 0.029962 6.600763 14 1 0 3.549531 0.410937 7.591189 15 1 0 1.531020 0.320356 6.154605 16 1 0 0.456123 -0.210650 4.066633 17 1 0 2.212333 0.111050 1.573840 18 8 0 -1.048734 -0.189379 2.136578 19 1 0 -0.999869 0.032757 -0.375175 20 1 0 0.483624 1.025855 -0.285383 21 1 0 0.616672 -0.727310 -0.440521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512071 0.000000 3 C 2.547240 1.485306 0.000000 4 C 3.795225 2.460040 1.349002 0.000000 5 C 5.060904 3.855990 2.513688 1.462585 0.000000 6 C 6.236588 4.905605 3.728714 2.468519 1.405513 7 C 7.465832 6.206987 4.926048 3.757689 2.434633 8 C 7.717534 6.633551 5.213456 4.275728 2.813821 9 C 6.812102 5.907361 4.431816 3.786546 2.430598 10 C 5.439329 4.523676 3.049946 2.517452 1.406492 11 H 4.874060 4.213585 2.788165 2.752981 2.164474 12 H 7.317123 6.582095 5.107450 4.664498 3.413159 13 H 8.769945 7.713679 6.283230 5.362962 3.901101 14 H 8.373134 7.053072 5.855816 4.620399 3.416691 15 H 6.336801 4.902136 3.983103 2.660805 2.156853 16 H 4.094798 2.599398 2.076119 1.091208 2.186829 17 H 2.695044 2.214202 1.088269 2.132761 2.806983 18 O 2.399664 1.232803 2.380929 2.823817 4.284117 19 H 1.090436 2.139425 3.463416 4.591710 5.949619 20 H 1.095228 2.151545 2.816026 4.092733 5.221320 21 H 1.095168 2.152253 2.816404 4.096654 5.224501 6 7 8 9 10 6 C 0.000000 7 C 1.394060 0.000000 8 C 2.417229 1.396336 0.000000 9 C 2.786285 2.415931 1.398280 0.000000 10 C 2.417510 2.793000 2.421465 1.392755 0.000000 11 H 3.406677 3.880247 3.403297 2.149059 1.087593 12 H 3.873717 3.402092 2.157785 1.087495 2.150084 13 H 3.403618 2.158690 1.087282 2.159593 3.405986 14 H 2.152594 1.087358 2.157729 3.403448 3.880346 15 H 1.088651 2.155485 3.403814 3.874933 3.403372 16 H 2.666583 4.054529 4.852873 4.608587 3.455746 17 H 4.158080 5.159603 5.163661 4.158881 2.825392 18 O 5.066387 6.444205 7.092740 6.564081 5.221328 19 H 7.037905 8.325428 8.676023 7.829177 6.445498 20 H 6.399977 7.557957 7.736724 6.805215 5.492461 21 H 6.507200 7.657609 7.753652 6.720848 5.375804 11 12 13 14 15 11 H 0.000000 12 H 2.468487 0.000000 13 H 4.298740 2.487011 0.000000 14 H 4.967543 4.303256 2.489090 0.000000 15 H 4.306277 4.962351 4.303117 2.479186 0.000000 16 H 3.803050 5.563100 5.920160 4.730543 2.407696 17 H 2.242272 4.638165 6.177026 6.171427 4.635882 18 O 5.101905 7.353652 8.179061 7.159413 4.802031 19 H 5.924732 8.371775 9.742519 9.181668 7.009005 20 H 4.907190 7.254818 8.757065 8.474568 6.562638 21 H 4.649851 7.103409 8.776745 8.625870 6.740128 16 17 18 19 20 16 H 0.000000 17 H 3.066232 0.000000 18 O 2.447480 3.322874 0.000000 19 H 4.680686 3.758063 2.522030 0.000000 20 H 4.524350 2.698522 3.113007 1.787473 0.000000 21 H 4.539510 2.703079 3.115186 1.787506 1.765038 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.034916 0.945989 0.221793 2 6 0 -2.967626 -0.101293 -0.002824 3 6 0 -1.559357 0.364743 0.072821 4 6 0 -0.542986 -0.503800 -0.107263 5 6 0 0.886664 -0.198248 -0.063747 6 6 0 1.799437 -1.254206 0.101374 7 6 0 3.170080 -1.009551 0.171269 8 6 0 3.653644 0.296179 0.066448 9 6 0 2.756693 1.353619 -0.113795 10 6 0 1.386919 1.110972 -0.181673 11 1 0 0.702497 1.939328 -0.349752 12 1 0 3.129073 2.370682 -0.211574 13 1 0 4.722491 0.489402 0.115571 14 1 0 3.861298 -1.838317 0.304357 15 1 0 1.423477 -2.272625 0.182842 16 1 0 -0.823333 -1.543576 -0.283349 17 1 0 -1.382105 1.416375 0.289575 18 8 0 -3.255800 -1.277483 -0.233772 19 1 0 -5.019992 0.485300 0.141541 20 1 0 -3.917929 1.398608 1.212234 21 1 0 -3.940391 1.748260 -0.517679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5160856 0.4763442 0.4230423 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8379142812 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000013 0.000018 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -459.357747011 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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10795112D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 299209800 words. Actual scratch disk usage= 276658760 words. GetIJB would need an additional 47583150 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980681837D-01 E2= -0.1909657886D+00 alpha-beta T2 = 0.3736029357D+00 E2= -0.1058834996D+01 beta-beta T2 = 0.6980681837D-01 E2= -0.1909657886D+00 ANorm= 0.1230128681D+01 E2 = -0.1440766574D+01 EUMP2 = -0.46079851358414D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.60D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.69D-04 Max=9.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.85D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-06 Max=6.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.69D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.20D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.87D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=4.47D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.93D-09 Max=1.78D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.35D-09 Max=5.74D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.16D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.08D-10 Max=4.82D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.44D-11 Max=9.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 0.000064581 0.000068218 -0.000020857 2 6 -0.000194942 -0.000078436 0.000086387 3 6 -0.000042945 0.000016182 0.000016469 4 6 0.000022734 -0.000008208 -0.000106734 5 6 0.000008388 0.000012613 0.000046572 6 6 -0.000008413 -0.000010270 -0.000044377 7 6 0.000009726 -0.000000558 0.000025773 8 6 -0.000012247 0.000009491 -0.000003093 9 6 -0.000017814 0.000006869 -0.000024314 10 6 0.000014981 -0.000004254 0.000006833 11 1 0.000036974 -0.000041610 0.000016596 12 1 -0.000004078 -0.000000731 -0.000011363 13 1 -0.000007925 -0.000002801 0.000018900 14 1 0.000001580 0.000004224 0.000005626 15 1 0.000000085 -0.000000709 0.000011459 16 1 0.000000723 -0.000005297 0.000053445 17 1 -0.000007641 0.000045412 -0.000025097 18 8 0.000141113 0.000032873 -0.000017755 19 1 -0.000008399 -0.000011988 -0.000002512 20 1 -0.000000147 -0.000005575 -0.000021024 21 1 0.000003667 -0.000025443 -0.000010933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194942 RMS 0.000042646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153309 RMS 0.000035542 Search for a local minimum. Step number 8 out of a maximum of 106 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 1 2 3 4 5 6 7 8 DE= -5.55D-06 DEPred=-5.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 5.6427D-01 1.4867D-01 Trust test= 1.01D+00 RLast= 4.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00391 0.00576 0.01767 0.01839 Eigenvalues --- 0.01990 0.02023 0.02064 0.02087 0.02100 Eigenvalues --- 0.02118 0.02123 0.02143 0.02146 0.02705 Eigenvalues --- 0.03501 0.07363 0.07422 0.15959 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16017 Eigenvalues --- 0.16220 0.16439 0.16679 0.22001 0.22060 Eigenvalues --- 0.22115 0.23015 0.23686 0.25082 0.25886 Eigenvalues --- 0.28357 0.31141 0.33744 0.33918 0.34057 Eigenvalues --- 0.34220 0.34647 0.34734 0.34883 0.34890 Eigenvalues --- 0.34968 0.35098 0.35685 0.37428 0.41144 Eigenvalues --- 0.41803 0.45123 0.45921 0.46229 0.46813 Eigenvalues --- 0.55674 0.87878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.10073470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54466 -0.81499 0.40094 -0.38074 0.25014 Iteration 1 RMS(Cart)= 0.01265909 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00008381 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85740 0.00006 0.00000 0.00011 0.00011 2.85751 R2 2.06063 0.00001 -0.00002 0.00004 0.00002 2.06064 R3 2.06968 0.00000 0.00008 -0.00007 0.00001 2.06969 R4 2.06957 0.00003 0.00001 0.00004 0.00005 2.06961 R5 2.80682 -0.00001 -0.00019 0.00015 -0.00003 2.80679 R6 2.32966 -0.00013 0.00014 -0.00024 -0.00010 2.32956 R7 2.54924 0.00000 0.00004 -0.00013 -0.00009 2.54915 R8 2.05653 0.00001 0.00002 0.00008 0.00010 2.05663 R9 2.76389 0.00004 0.00018 -0.00010 0.00008 2.76396 R10 2.06208 0.00003 -0.00002 0.00006 0.00004 2.06212 R11 2.65603 -0.00001 -0.00004 -0.00004 -0.00008 2.65595 R12 2.65789 0.00003 -0.00003 -0.00008 -0.00011 2.65778 R13 2.63439 0.00000 -0.00002 0.00001 -0.00001 2.63438 R14 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R15 2.63869 -0.00002 0.00004 0.00002 0.00005 2.63875 R16 2.05481 0.00001 0.00002 0.00000 0.00001 2.05482 R17 2.64237 0.00002 -0.00004 0.00002 -0.00002 2.64235 R18 2.05467 0.00000 0.00000 0.00001 0.00001 2.05467 R19 2.63192 -0.00002 0.00005 0.00001 0.00007 2.63199 R20 2.05507 0.00000 0.00001 -0.00001 0.00000 2.05506 R21 2.05525 0.00000 0.00001 0.00005 0.00006 2.05531 A1 1.91144 -0.00001 -0.00001 -0.00006 -0.00007 1.91137 A2 1.92322 0.00004 -0.00014 0.00030 0.00016 1.92338 A3 1.92426 -0.00001 0.00017 -0.00015 0.00002 1.92428 A4 1.91521 0.00000 -0.00006 0.00006 0.00000 1.91521 A5 1.91534 -0.00001 0.00011 -0.00018 -0.00007 1.91528 A6 1.87408 -0.00001 -0.00006 0.00003 -0.00003 1.87404 A7 2.03125 -0.00005 0.00020 -0.00026 -0.00006 2.03119 A8 2.12192 0.00009 0.00006 0.00022 0.00028 2.12220 A9 2.13002 -0.00004 -0.00026 0.00004 -0.00022 2.12980 A10 2.10080 -0.00003 0.00021 0.00004 0.00025 2.10104 A11 2.05757 -0.00001 0.00031 0.00010 0.00041 2.05798 A12 2.12473 0.00004 -0.00054 -0.00013 -0.00067 2.12407 A13 2.21177 0.00015 -0.00138 0.00003 -0.00135 2.21042 A14 2.02803 -0.00003 0.00048 0.00033 0.00081 2.02884 A15 2.04316 -0.00012 0.00086 -0.00034 0.00052 2.04368 A16 2.07298 -0.00010 0.00050 -0.00004 0.00046 2.07344 A17 2.14080 0.00011 -0.00065 -0.00010 -0.00075 2.14005 A18 2.06940 -0.00001 0.00015 0.00013 0.00029 2.06969 A19 2.10895 0.00002 -0.00018 -0.00002 -0.00019 2.10876 A20 2.07984 0.00000 0.00008 0.00009 0.00017 2.08002 A21 2.09436 -0.00002 0.00009 -0.00007 0.00001 2.09437 A22 2.09536 -0.00002 0.00007 -0.00007 -0.00001 2.09536 A23 2.09138 0.00001 0.00001 0.00003 0.00004 2.09141 A24 2.09644 0.00001 -0.00007 0.00005 -0.00003 2.09641 A25 2.08829 0.00000 0.00006 0.00004 0.00010 2.08838 A26 2.09812 -0.00002 -0.00003 -0.00014 -0.00017 2.09795 A27 2.09673 0.00002 -0.00003 0.00010 0.00007 2.09680 A28 2.10066 0.00001 -0.00009 0.00003 -0.00006 2.10059 A29 2.09348 0.00001 0.00001 0.00007 0.00008 2.09356 A30 2.08900 -0.00002 0.00007 -0.00010 -0.00003 2.08898 A31 2.10353 -0.00001 -0.00003 -0.00012 -0.00015 2.10339 A32 2.09220 0.00005 -0.00035 0.00008 -0.00027 2.09193 A33 2.08720 -0.00004 0.00035 0.00004 0.00038 2.08758 D1 3.14138 -0.00001 -0.00047 0.00001 -0.00046 3.14093 D2 -0.00219 -0.00001 -0.00074 0.00009 -0.00064 -0.00284 D3 -1.03343 0.00001 -0.00064 0.00023 -0.00041 -1.03384 D4 2.10618 0.00000 -0.00091 0.00031 -0.00059 2.10558 D5 1.03219 0.00002 -0.00070 0.00036 -0.00034 1.03185 D6 -2.11139 0.00001 -0.00098 0.00045 -0.00053 -2.11191 D7 3.13495 0.00000 0.00005 0.00167 0.00172 3.13666 D8 0.00747 0.00001 0.00101 0.00139 0.00240 0.00987 D9 -0.00465 0.00001 0.00032 0.00158 0.00191 -0.00275 D10 -3.13213 0.00002 0.00128 0.00131 0.00259 -3.12954 D11 3.14106 -0.00001 0.00007 -0.00062 -0.00055 3.14050 D12 -0.02348 -0.00002 -0.00200 0.00031 -0.00169 -0.02517 D13 -0.01520 -0.00002 -0.00092 -0.00034 -0.00126 -0.01646 D14 3.10344 -0.00003 -0.00299 0.00060 -0.00239 3.10106 D15 2.83360 -0.00003 -0.02082 -0.00069 -0.02151 2.81209 D16 -0.30897 -0.00004 -0.02109 -0.00066 -0.02175 -0.33072 D17 -0.28487 -0.00002 -0.01873 -0.00164 -0.02037 -0.30524 D18 2.85574 -0.00003 -0.01900 -0.00161 -0.02061 2.83513 D19 -3.12262 0.00000 0.00111 0.00022 0.00133 -3.12129 D20 0.01051 0.00000 0.00058 0.00009 0.00067 0.01118 D21 0.01991 0.00001 0.00137 0.00020 0.00157 0.02147 D22 -3.13014 0.00001 0.00084 0.00007 0.00090 -3.12924 D23 3.12452 0.00000 -0.00099 -0.00023 -0.00122 3.12330 D24 -0.04138 -0.00002 -0.00258 -0.00034 -0.00292 -0.04430 D25 -0.01805 -0.00001 -0.00126 -0.00020 -0.00147 -0.01951 D26 3.09924 -0.00003 -0.00285 -0.00032 -0.00317 3.09607 D27 -0.00892 0.00000 -0.00058 -0.00008 -0.00066 -0.00958 D28 3.13610 0.00000 -0.00040 -0.00015 -0.00054 3.13556 D29 3.14120 0.00000 -0.00005 0.00005 0.00000 3.14120 D30 0.00304 0.00000 0.00014 -0.00001 0.00012 0.00316 D31 -0.00426 0.00000 -0.00033 -0.00004 -0.00036 -0.00463 D32 -3.13618 0.00000 0.00041 0.00004 0.00044 -3.13574 D33 3.13389 0.00000 -0.00051 0.00003 -0.00048 3.13341 D34 0.00197 0.00000 0.00022 0.00010 0.00032 0.00229 D35 0.00607 0.00000 0.00043 0.00003 0.00046 0.00653 D36 -3.12495 0.00001 0.00121 0.00000 0.00121 -3.12375 D37 3.13800 0.00000 -0.00031 -0.00004 -0.00035 3.13765 D38 0.00698 0.00000 0.00047 -0.00008 0.00040 0.00737 D39 0.00527 0.00001 0.00038 0.00009 0.00046 0.00574 D40 -3.11208 0.00002 0.00197 0.00020 0.00217 -3.10991 D41 3.13632 0.00000 -0.00040 0.00013 -0.00027 3.13605 D42 0.01897 0.00001 0.00119 0.00024 0.00143 0.02040 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.046567 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-1.551779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022542 0.084794 0.005995 2 6 0 0.006018 -0.061745 1.510915 3 6 0 1.324593 -0.015011 2.193013 4 6 0 1.403223 -0.131895 3.534591 5 6 0 2.621716 -0.106399 4.343233 6 6 0 2.515758 0.159963 5.719159 7 6 0 3.651809 0.218217 6.525003 8 6 0 4.914543 -0.000490 5.970471 9 6 0 5.031467 -0.283135 4.606067 10 6 0 3.897573 -0.339450 3.799235 11 1 0 3.999590 -0.589452 2.745661 12 1 0 6.010966 -0.470692 4.172423 13 1 0 5.801740 0.038985 6.597778 14 1 0 3.551561 0.431048 7.586614 15 1 0 1.531702 0.330265 6.152522 16 1 0 0.455886 -0.234651 4.066353 17 1 0 2.211204 0.129463 1.578607 18 8 0 -1.047445 -0.209412 2.133879 19 1 0 -0.997485 0.033917 -0.376144 20 1 0 0.475786 1.041154 -0.275925 21 1 0 0.626726 -0.709213 -0.445626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512128 0.000000 3 C 2.547223 1.485289 0.000000 4 C 3.795290 2.460156 1.348954 0.000000 5 C 5.060030 3.855632 2.512833 1.462627 0.000000 6 C 6.233941 4.904821 3.726016 2.468856 1.405471 7 C 7.462362 6.205743 4.923055 3.757829 2.434458 8 C 7.714526 6.632119 5.211251 4.275528 2.813569 9 C 6.810680 5.906278 4.431211 3.786171 2.430476 10 C 5.439165 4.523022 3.050481 2.516922 1.406434 11 H 4.876196 4.213275 2.791238 2.751888 2.164281 12 H 7.316346 6.581053 5.107622 4.664001 3.413048 13 H 8.766575 7.712115 6.280901 5.362767 3.900854 14 H 8.368970 7.051797 5.852289 4.620730 3.416574 15 H 6.333847 4.901622 3.979927 2.661515 2.156927 16 H 4.095893 2.600489 2.076607 1.091227 2.187220 17 H 2.695430 2.214495 1.088323 2.132373 2.804873 18 O 2.399859 1.232751 2.380726 2.823788 4.284227 19 H 1.090446 2.139430 3.463381 4.591812 5.949019 20 H 1.095232 2.151712 2.816311 4.093435 5.220968 21 H 1.095193 2.152336 2.816266 4.096141 5.222695 6 7 8 9 10 6 C 0.000000 7 C 1.394055 0.000000 8 C 2.417244 1.396365 0.000000 9 C 2.786414 2.416015 1.398270 0.000000 10 C 2.417630 2.793064 2.421443 1.392790 0.000000 11 H 3.406621 3.880297 3.403441 2.149351 1.087624 12 H 3.873834 3.402182 2.157825 1.087493 2.150098 13 H 3.403570 2.158616 1.087287 2.159629 3.406011 14 H 2.152618 1.087366 2.157745 3.403504 3.880416 15 H 1.088656 2.155493 3.403844 3.875066 3.403502 16 H 2.670311 4.057582 4.853876 4.607557 3.453628 17 H 4.151850 5.152675 5.158818 4.158081 2.827527 18 O 5.068243 6.445760 7.092840 6.562798 5.219533 19 H 7.036439 8.323204 8.673683 7.827592 6.444748 20 H 6.393669 7.550958 7.733371 6.807482 5.497419 21 H 6.506035 7.655124 7.749449 6.715868 5.371593 11 12 13 14 15 11 H 0.000000 12 H 2.468884 0.000000 13 H 4.299010 2.487145 0.000000 14 H 4.967592 4.303313 2.488939 0.000000 15 H 4.306164 4.962472 4.303060 2.479235 0.000000 16 H 3.798414 5.561104 5.921245 4.734828 2.414252 17 H 2.253259 4.639640 6.171890 6.163088 4.628471 18 O 5.098163 7.351537 8.179208 7.161939 4.805491 19 H 5.924948 8.370333 9.739870 9.179163 7.007716 20 H 4.919964 7.260282 8.753166 8.464758 6.553262 21 H 4.644875 7.097416 8.772122 8.623905 6.740553 16 17 18 19 20 16 H 0.000000 17 H 3.066366 0.000000 18 O 2.448489 3.322944 0.000000 19 H 4.681901 3.758439 2.522285 0.000000 20 H 4.525864 2.698544 3.113086 1.787484 0.000000 21 H 4.540083 2.703972 3.115526 1.787493 1.765040 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.032862 0.945417 0.235675 2 6 0 -2.967190 -0.100559 -0.002676 3 6 0 -1.558238 0.362398 0.078601 4 6 0 -0.543025 -0.504562 -0.114789 5 6 0 0.886622 -0.199256 -0.068136 6 6 0 1.798815 -1.253940 0.107631 7 6 0 3.169019 -1.008276 0.182338 8 6 0 3.652596 0.296938 0.070969 9 6 0 2.756256 1.352801 -0.121090 10 6 0 1.386857 1.109202 -0.193680 11 1 0 0.702801 1.935554 -0.372943 12 1 0 3.128806 2.369181 -0.225110 13 1 0 4.721193 0.490694 0.123436 14 1 0 3.859946 -1.835842 0.324176 15 1 0 1.422829 -2.271933 0.194211 16 1 0 -0.823790 -1.541907 -0.304161 17 1 0 -1.378907 1.410372 0.311058 18 8 0 -3.256865 -1.273312 -0.248467 19 1 0 -5.018643 0.487327 0.149292 20 1 0 -3.915329 1.384897 1.231956 21 1 0 -3.937089 1.757180 -0.493239 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5134877 0.4763547 0.4233412 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8569494753 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000010 0.000073 Ang= -0.03 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) = -459.357725537 A.U. after 13 cycles NFock= 13 Conv=0.27D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10733423D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 299270850 words. Actual scratch disk usage= 276755138 words. GetIJB would need an additional 47583390 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980675155D-01 E2= -0.1909683239D+00 alpha-beta T2 = 0.3736081246D+00 E2= -0.1058852493D+01 beta-beta T2 = 0.6980675155D-01 E2= -0.1909683239D+00 ANorm= 0.1230130736D+01 E2 = -0.1440789141D+01 EUMP2 = -0.46079851467802D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-04 Max=8.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.82D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.41D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.93D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.07D-06 Max=6.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.67D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.19D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.86D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.96D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.38D-09 Max=5.91D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.22D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=4.75D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.47D-11 Max=9.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 0.000025181 0.000034091 -0.000010647 2 6 -0.000131616 -0.000023932 0.000044683 3 6 0.000030574 -0.000001486 0.000013743 4 6 -0.000020607 -0.000007940 -0.000048826 5 6 0.000023559 -0.000005537 0.000033152 6 6 -0.000009214 -0.000001190 -0.000010821 7 6 -0.000001848 0.000003106 0.000012048 8 6 0.000008533 -0.000006324 -0.000020784 9 6 0.000011647 -0.000000859 0.000022157 10 6 -0.000013508 0.000003347 -0.000013349 11 1 0.000000398 0.000008542 -0.000003369 12 1 0.000001584 -0.000000343 -0.000002587 13 1 -0.000001499 0.000002444 0.000003948 14 1 0.000000244 -0.000001310 0.000001106 15 1 0.000001050 0.000002304 0.000002635 16 1 -0.000001744 0.000007565 0.000018180 17 1 0.000011070 0.000002492 -0.000000605 18 8 0.000074049 0.000010393 -0.000035652 19 1 -0.000004263 -0.000005124 -0.000006112 20 1 -0.000001099 -0.000006837 -0.000001642 21 1 -0.000002494 -0.000013400 0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131616 RMS 0.000024310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082541 RMS 0.000012090 Search for a local minimum. Step number 9 out of a maximum of 106 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 1 2 3 4 5 6 7 8 9 DE= -1.09D-06 DEPred=-1.55D-06 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.6427D-01 1.2902D-01 Trust test= 7.05D-01 RLast= 4.30D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00339 0.00577 0.01767 0.01839 Eigenvalues --- 0.01994 0.02027 0.02065 0.02089 0.02102 Eigenvalues --- 0.02120 0.02125 0.02143 0.02146 0.02710 Eigenvalues --- 0.03499 0.07362 0.07424 0.15958 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16023 Eigenvalues --- 0.16224 0.16434 0.16644 0.22000 0.22063 Eigenvalues --- 0.22110 0.22957 0.23701 0.25101 0.25951 Eigenvalues --- 0.28201 0.31059 0.33773 0.33918 0.34095 Eigenvalues --- 0.34237 0.34643 0.34748 0.34886 0.34896 Eigenvalues --- 0.34968 0.35098 0.35913 0.37426 0.41156 Eigenvalues --- 0.41819 0.45147 0.45906 0.46266 0.46858 Eigenvalues --- 0.55850 0.89004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.74327661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01458 -0.15605 0.09969 -0.04919 0.09098 Iteration 1 RMS(Cart)= 0.00664096 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85751 0.00002 0.00002 0.00004 0.00007 2.85757 R2 2.06064 0.00001 0.00000 0.00002 0.00002 2.06067 R3 2.06969 -0.00001 -0.00002 0.00000 -0.00002 2.06966 R4 2.06961 0.00001 0.00000 0.00002 0.00002 2.06964 R5 2.80679 0.00004 0.00002 0.00009 0.00011 2.80690 R6 2.32956 -0.00008 -0.00004 -0.00005 -0.00010 2.32947 R7 2.54915 -0.00001 0.00001 0.00000 0.00000 2.54916 R8 2.05663 0.00001 -0.00002 0.00002 0.00000 2.05663 R9 2.76396 0.00003 -0.00006 0.00010 0.00004 2.76400 R10 2.06212 0.00001 0.00002 0.00002 0.00004 2.06216 R11 2.65595 0.00000 0.00003 -0.00001 0.00002 2.65597 R12 2.65778 0.00000 0.00005 0.00001 0.00006 2.65783 R13 2.63438 0.00001 0.00000 0.00002 0.00002 2.63441 R14 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R15 2.63875 0.00001 -0.00004 0.00002 -0.00002 2.63873 R16 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R17 2.64235 -0.00001 0.00004 -0.00003 0.00001 2.64235 R18 2.05467 0.00000 0.00000 0.00000 0.00000 2.05468 R19 2.63199 0.00002 -0.00005 0.00003 -0.00002 2.63198 R20 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R21 2.05531 0.00000 -0.00002 0.00000 -0.00002 2.05529 A1 1.91137 0.00001 -0.00002 0.00005 0.00003 1.91141 A2 1.92338 0.00001 0.00010 0.00002 0.00012 1.92350 A3 1.92428 -0.00001 -0.00006 -0.00009 -0.00015 1.92413 A4 1.91521 0.00000 0.00002 0.00002 0.00004 1.91525 A5 1.91528 0.00000 -0.00005 -0.00004 -0.00009 1.91518 A6 1.87404 0.00000 0.00002 0.00004 0.00005 1.87409 A7 2.03119 -0.00003 -0.00007 -0.00009 -0.00016 2.03102 A8 2.12220 0.00002 0.00000 0.00007 0.00007 2.12227 A9 2.12980 0.00001 0.00006 0.00003 0.00009 2.12989 A10 2.10104 0.00001 -0.00016 0.00003 -0.00013 2.10091 A11 2.05798 0.00000 -0.00021 0.00002 -0.00019 2.05779 A12 2.12407 -0.00001 0.00038 -0.00005 0.00033 2.12440 A13 2.21042 0.00000 0.00089 -0.00006 0.00084 2.21126 A14 2.02884 0.00002 -0.00036 0.00008 -0.00028 2.02856 A15 2.04368 -0.00001 -0.00053 -0.00002 -0.00055 2.04314 A16 2.07344 0.00000 -0.00036 0.00003 -0.00033 2.07311 A17 2.14005 -0.00001 0.00048 -0.00003 0.00045 2.14050 A18 2.06969 0.00000 -0.00012 0.00000 -0.00012 2.06957 A19 2.10876 0.00000 0.00012 -0.00001 0.00011 2.10887 A20 2.08002 0.00000 -0.00006 0.00001 -0.00005 2.07997 A21 2.09437 0.00000 -0.00006 0.00000 -0.00006 2.09431 A22 2.09536 0.00000 -0.00004 0.00001 -0.00003 2.09532 A23 2.09141 0.00000 0.00000 0.00000 0.00001 2.09142 A24 2.09641 0.00000 0.00004 -0.00001 0.00002 2.09644 A25 2.08838 0.00000 -0.00004 0.00001 -0.00003 2.08835 A26 2.09795 -0.00001 0.00002 -0.00002 0.00000 2.09796 A27 2.09680 0.00000 0.00002 0.00001 0.00003 2.09683 A28 2.10059 0.00000 0.00006 -0.00001 0.00005 2.10064 A29 2.09356 0.00000 -0.00001 0.00001 -0.00001 2.09355 A30 2.08898 0.00000 -0.00005 0.00001 -0.00004 2.08894 A31 2.10339 0.00000 0.00002 0.00001 0.00003 2.10342 A32 2.09193 0.00000 0.00024 -0.00002 0.00022 2.09215 A33 2.08758 0.00000 -0.00025 0.00001 -0.00024 2.08734 D1 3.14093 0.00000 0.00027 0.00025 0.00052 3.14145 D2 -0.00284 0.00000 0.00045 0.00027 0.00072 -0.00211 D3 -1.03384 0.00000 0.00035 0.00032 0.00067 -1.03317 D4 2.10558 0.00000 0.00053 0.00035 0.00087 2.10646 D5 1.03185 0.00001 0.00039 0.00033 0.00071 1.03256 D6 -2.11191 0.00001 0.00057 0.00035 0.00091 -2.11100 D7 3.13666 0.00000 0.00089 0.00028 0.00117 3.13784 D8 0.00987 0.00000 0.00040 0.00031 0.00071 0.01059 D9 -0.00275 0.00000 0.00071 0.00026 0.00097 -0.00178 D10 -3.12954 0.00000 0.00022 0.00029 0.00051 -3.12903 D11 3.14050 0.00000 -0.00005 0.00015 0.00009 3.14060 D12 -0.02517 0.00000 0.00064 -0.00012 0.00052 -0.02464 D13 -0.01646 0.00000 0.00045 0.00011 0.00056 -0.01590 D14 3.10106 0.00000 0.00114 -0.00015 0.00099 3.10205 D15 2.81209 0.00001 0.01026 -0.00031 0.00994 2.82204 D16 -0.33072 0.00001 0.01032 -0.00023 0.01009 -0.32063 D17 -0.30524 0.00001 0.00956 -0.00005 0.00951 -0.29573 D18 2.83513 0.00001 0.00962 0.00003 0.00965 2.84478 D19 -3.12129 0.00000 -0.00058 -0.00004 -0.00062 -3.12191 D20 0.01118 0.00000 -0.00029 0.00000 -0.00030 0.01089 D21 0.02147 0.00000 -0.00064 -0.00012 -0.00076 0.02071 D22 -3.12924 0.00000 -0.00035 -0.00008 -0.00043 -3.12967 D23 3.12330 0.00000 0.00051 0.00005 0.00056 3.12386 D24 -0.04430 0.00000 0.00115 0.00009 0.00124 -0.04306 D25 -0.01951 0.00000 0.00057 0.00013 0.00071 -0.01881 D26 3.09607 0.00001 0.00121 0.00018 0.00138 3.09745 D27 -0.00958 0.00000 0.00032 0.00004 0.00036 -0.00922 D28 3.13556 0.00000 0.00017 0.00007 0.00024 3.13580 D29 3.14120 0.00000 0.00003 0.00000 0.00003 3.14123 D30 0.00316 0.00000 -0.00012 0.00004 -0.00009 0.00308 D31 -0.00463 0.00000 0.00008 0.00003 0.00011 -0.00452 D32 -3.13574 0.00000 -0.00016 -0.00003 -0.00019 -3.13593 D33 3.13341 0.00000 0.00023 0.00000 0.00022 3.13363 D34 0.00229 0.00000 -0.00001 -0.00006 -0.00008 0.00222 D35 0.00653 0.00000 -0.00014 -0.00002 -0.00016 0.00637 D36 -3.12375 0.00000 -0.00051 -0.00006 -0.00057 -3.12431 D37 3.13765 0.00000 0.00010 0.00004 0.00014 3.13779 D38 0.00737 0.00000 -0.00027 0.00001 -0.00027 0.00711 D39 0.00574 0.00000 -0.00019 -0.00006 -0.00025 0.00549 D40 -3.10991 0.00000 -0.00082 -0.00011 -0.00093 -3.11084 D41 3.13605 0.00000 0.00018 -0.00003 0.00015 3.13620 D42 0.02040 0.00000 -0.00045 -0.00007 -0.00053 0.01987 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.023559 0.001800 NO RMS Displacement 0.006642 0.001200 NO Predicted change in Energy=-3.511565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021771 0.080095 0.005491 2 6 0 0.005448 -0.058571 1.511194 3 6 0 1.324834 -0.015008 2.192062 4 6 0 1.403853 -0.126698 3.534061 5 6 0 2.622346 -0.103449 4.342809 6 6 0 2.515686 0.157048 5.719813 7 6 0 3.651287 0.212381 6.526519 8 6 0 4.914421 -0.003028 5.971637 9 6 0 5.032166 -0.279302 4.605995 10 6 0 3.898721 -0.332746 3.798352 11 1 0 4.001799 -0.576985 2.743540 12 1 0 6.012041 -0.463767 4.171867 13 1 0 5.801302 0.034343 6.599526 14 1 0 3.550363 0.420460 7.589006 15 1 0 1.531325 0.324807 6.153477 16 1 0 0.456284 -0.223426 4.066578 17 1 0 2.211504 0.122454 1.576138 18 8 0 -1.048258 -0.197845 2.135581 19 1 0 -0.998782 0.032982 -0.375755 20 1 0 0.480303 1.032315 -0.281793 21 1 0 0.621058 -0.719802 -0.442275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512163 0.000000 3 C 2.547177 1.485348 0.000000 4 C 3.795223 2.460115 1.348955 0.000000 5 C 5.060534 3.855932 2.513379 1.462648 0.000000 6 C 6.235304 4.905126 3.727300 2.468643 1.405481 7 C 7.464227 6.206370 4.924592 3.757757 2.434554 8 C 7.716206 6.632998 5.212531 4.275648 2.813676 9 C 6.811598 5.907149 4.431844 3.786421 2.430519 10 C 5.439391 4.523697 3.050577 2.517274 1.406464 11 H 4.875376 4.214054 2.790356 2.752636 2.164436 12 H 7.316954 6.581985 5.107928 4.664313 3.413075 13 H 8.768487 7.713084 6.282272 5.362888 3.900963 14 H 8.371172 7.052354 5.854026 4.620549 3.416650 15 H 6.335327 4.901639 3.981321 2.661099 2.156908 16 H 4.095529 2.600080 2.076446 1.091246 2.186898 17 H 2.695117 2.214424 1.088321 2.132566 2.806117 18 O 2.399895 1.232701 2.380795 2.823766 4.284169 19 H 1.090457 2.139495 3.463405 4.591820 5.949456 20 H 1.095219 2.151818 2.816038 4.093531 5.221614 21 H 1.095205 2.152265 2.816339 4.095825 5.223224 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.417224 1.396354 0.000000 9 C 2.786336 2.415987 1.398274 0.000000 10 C 2.417581 2.793077 2.421472 1.392782 0.000000 11 H 3.406690 3.880320 3.403369 2.149188 1.087615 12 H 3.873764 3.402164 2.157828 1.087497 2.150071 13 H 3.403560 2.158609 1.087289 2.159654 3.406044 14 H 2.152632 1.087365 2.157749 3.403493 3.880429 15 H 1.088657 2.155467 3.403805 3.874989 3.403462 16 H 2.668161 4.055771 4.853124 4.607905 3.454601 17 H 4.154970 5.156291 5.161582 4.159036 2.827038 18 O 5.066988 6.444714 7.092731 6.563622 5.220690 19 H 7.037246 8.324464 8.675060 7.828646 6.445344 20 H 6.397512 7.555166 7.735550 6.806634 5.495139 21 H 6.506137 7.656065 7.751452 6.718404 5.373622 11 12 13 14 15 11 H 0.000000 12 H 2.468605 0.000000 13 H 4.298902 2.487177 0.000000 14 H 4.967618 4.303319 2.488952 0.000000 15 H 4.306291 4.962403 4.303026 2.479196 0.000000 16 H 3.800803 5.561950 5.920429 4.732380 2.410688 17 H 2.248821 4.639563 6.174855 6.167329 4.632022 18 O 5.100631 7.352891 8.179070 7.160270 4.803217 19 H 5.925189 8.371336 9.741441 9.180538 7.008385 20 H 4.913595 7.257650 8.755657 8.470485 6.558804 21 H 4.647497 7.100603 8.774430 8.624530 6.739713 16 17 18 19 20 16 H 0.000000 17 H 3.066386 0.000000 18 O 2.448071 3.322893 0.000000 19 H 4.681590 3.758168 2.522407 0.000000 20 H 4.526123 2.697557 3.113436 1.787508 0.000000 21 H 4.539085 2.704238 3.115188 1.787454 1.765072 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.033999 0.945914 0.227664 2 6 0 -2.967512 -0.101129 -0.002432 3 6 0 -1.558913 0.363489 0.076537 4 6 0 -0.543037 -0.503929 -0.111247 5 6 0 0.886663 -0.198545 -0.066112 6 6 0 1.799012 -1.254022 0.104074 7 6 0 3.169479 -1.009071 0.176484 8 6 0 3.653180 0.296393 0.068783 9 6 0 2.756662 1.353204 -0.117166 10 6 0 1.387033 1.110285 -0.187512 11 1 0 0.702953 1.937802 -0.361170 12 1 0 3.129210 2.369930 -0.217792 13 1 0 4.721944 0.489667 0.119641 14 1 0 3.860461 -1.837358 0.313771 15 1 0 1.422955 -2.272227 0.187821 16 1 0 -0.823338 -1.542449 -0.294890 17 1 0 -1.380736 1.413128 0.302268 18 8 0 -3.256220 -1.275722 -0.240191 19 1 0 -5.019466 0.486540 0.144427 20 1 0 -3.917109 1.393167 1.220542 21 1 0 -3.938522 1.752047 -0.507528 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5147258 0.4763451 0.4231738 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8427898628 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000008 -0.000032 Ang= 0.02 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) = -459.357743400 A.U. after 12 cycles NFock= 12 Conv=0.34D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10761160D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 299270850 words. Actual scratch disk usage= 276755138 words. GetIJB would need an additional 47583276 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980595109D-01 E2= -0.1909654064D+00 alpha-beta T2 = 0.3736036364D+00 E2= -0.1058840512D+01 beta-beta T2 = 0.6980595109D-01 E2= -0.1909654064D+00 ANorm= 0.1230128261D+01 E2 = -0.1440771325D+01 EUMP2 = -0.46079851472536D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.60D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.69D-04 Max=9.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.83D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.08D-06 Max=6.39D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.68D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.20D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.86D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-09 Max=5.80D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.17D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.08D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.45D-11 Max=9.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 0.000007696 0.000012226 -0.000003997 2 6 -0.000032955 -0.000009745 0.000011987 3 6 0.000002954 0.000008534 -0.000002249 4 6 0.000000326 -0.000005833 -0.000011118 5 6 0.000001183 0.000005941 0.000004693 6 6 -0.000000808 -0.000001533 -0.000004526 7 6 0.000000082 0.000001212 0.000001979 8 6 -0.000001420 0.000001086 -0.000000106 9 6 -0.000001139 0.000003599 -0.000005117 10 6 0.000002850 -0.000002663 0.000003593 11 1 0.000005475 -0.000009262 0.000005787 12 1 -0.000000671 -0.000001050 -0.000001049 13 1 -0.000001042 -0.000000874 0.000001867 14 1 0.000000283 0.000000105 0.000000348 15 1 0.000000022 -0.000000622 0.000001100 16 1 0.000003661 -0.000001007 0.000005635 17 1 -0.000005963 0.000007511 -0.000002672 18 8 0.000020728 0.000001020 -0.000006739 19 1 -0.000000063 -0.000001073 -0.000001293 20 1 0.000000759 -0.000002707 -0.000000013 21 1 -0.000001958 -0.000004867 0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032955 RMS 0.000006637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027232 RMS 0.000006228 Search for a local minimum. Step number 10 out of a maximum of 106 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 1 2 3 4 5 6 7 8 9 10 DE= -4.73D-08 DEPred=-3.51D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.00D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00304 0.00570 0.01768 0.01840 Eigenvalues --- 0.01996 0.02029 0.02065 0.02090 0.02102 Eigenvalues --- 0.02121 0.02129 0.02143 0.02145 0.02715 Eigenvalues --- 0.03500 0.07301 0.07367 0.15420 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16014 Eigenvalues --- 0.16258 0.16435 0.16494 0.21999 0.22063 Eigenvalues --- 0.22116 0.22671 0.23711 0.24214 0.25861 Eigenvalues --- 0.28321 0.30844 0.33763 0.33854 0.34021 Eigenvalues --- 0.34226 0.34623 0.34726 0.34888 0.34895 Eigenvalues --- 0.34969 0.35097 0.35859 0.37242 0.41173 Eigenvalues --- 0.41844 0.45159 0.45961 0.46280 0.46837 Eigenvalues --- 0.55868 0.86288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.23112268D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93395 0.25932 -0.20122 0.00799 -0.00005 Iteration 1 RMS(Cart)= 0.00286860 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85757 0.00000 0.00002 -0.00001 0.00001 2.85759 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.06966 0.00000 0.00000 -0.00001 -0.00001 2.06966 R4 2.06964 0.00000 0.00001 0.00000 0.00000 2.06964 R5 2.80690 0.00000 -0.00001 0.00005 0.00004 2.80694 R6 2.32947 -0.00002 -0.00002 -0.00002 -0.00004 2.32943 R7 2.54916 0.00000 -0.00002 0.00000 -0.00001 2.54914 R8 2.05663 0.00000 0.00002 -0.00001 0.00001 2.05664 R9 2.76400 0.00001 0.00001 0.00002 0.00004 2.76404 R10 2.06216 0.00000 0.00001 -0.00001 0.00000 2.06215 R11 2.65597 0.00000 -0.00002 0.00000 -0.00002 2.65596 R12 2.65783 0.00001 -0.00002 0.00000 -0.00003 2.65781 R13 2.63441 0.00000 0.00000 0.00000 0.00000 2.63441 R14 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R15 2.63873 0.00000 0.00001 0.00001 0.00002 2.63875 R16 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R17 2.64235 0.00000 0.00000 -0.00001 -0.00002 2.64234 R18 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R19 2.63198 0.00000 0.00001 0.00001 0.00002 2.63200 R20 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R21 2.05529 0.00000 0.00001 -0.00001 0.00001 2.05530 A1 1.91141 0.00000 -0.00002 0.00004 0.00002 1.91143 A2 1.92350 0.00000 0.00002 -0.00001 0.00001 1.92351 A3 1.92413 -0.00001 0.00001 -0.00006 -0.00005 1.92408 A4 1.91525 0.00000 0.00000 0.00002 0.00002 1.91527 A5 1.91518 0.00000 -0.00001 -0.00001 -0.00002 1.91516 A6 1.87409 0.00000 -0.00001 0.00002 0.00002 1.87411 A7 2.03102 -0.00001 -0.00001 -0.00004 -0.00005 2.03098 A8 2.12227 0.00001 0.00006 0.00000 0.00006 2.12233 A9 2.12989 0.00000 -0.00005 0.00004 -0.00001 2.12988 A10 2.10091 -0.00001 0.00005 0.00001 0.00007 2.10098 A11 2.05779 0.00000 0.00009 0.00000 0.00009 2.05788 A12 2.12440 0.00001 -0.00014 -0.00002 -0.00016 2.12424 A13 2.21126 0.00003 -0.00030 -0.00003 -0.00032 2.21094 A14 2.02856 -0.00001 0.00017 0.00002 0.00019 2.02876 A15 2.04314 -0.00002 0.00012 0.00001 0.00013 2.04326 A16 2.07311 -0.00002 0.00010 0.00002 0.00012 2.07323 A17 2.14050 0.00002 -0.00017 -0.00002 -0.00018 2.14031 A18 2.06957 0.00000 0.00006 0.00000 0.00006 2.06964 A19 2.10887 0.00000 -0.00004 -0.00001 -0.00005 2.10882 A20 2.07997 0.00000 0.00004 0.00000 0.00004 2.08001 A21 2.09431 0.00000 0.00000 0.00001 0.00001 2.09432 A22 2.09532 0.00000 0.00000 0.00001 0.00001 2.09533 A23 2.09142 0.00000 0.00001 0.00000 0.00000 2.09142 A24 2.09644 0.00000 -0.00001 0.00000 -0.00001 2.09643 A25 2.08835 0.00000 0.00002 0.00000 0.00002 2.08838 A26 2.09796 0.00000 -0.00003 0.00000 -0.00003 2.09792 A27 2.09683 0.00000 0.00001 0.00000 0.00001 2.09684 A28 2.10064 0.00000 -0.00001 -0.00001 -0.00002 2.10062 A29 2.09355 0.00000 0.00002 0.00000 0.00002 2.09357 A30 2.08894 0.00000 0.00000 0.00001 0.00000 2.08894 A31 2.10342 0.00000 -0.00003 0.00001 -0.00002 2.10340 A32 2.09215 0.00001 -0.00006 -0.00002 -0.00008 2.09207 A33 2.08734 -0.00001 0.00009 0.00001 0.00009 2.08743 D1 3.14145 0.00000 -0.00012 0.00028 0.00016 -3.14158 D2 -0.00211 0.00000 -0.00018 0.00034 0.00016 -0.00195 D3 -1.03317 0.00000 -0.00011 0.00032 0.00020 -1.03297 D4 2.10646 0.00000 -0.00017 0.00038 0.00021 2.10666 D5 1.03256 0.00000 -0.00010 0.00030 0.00020 1.03276 D6 -2.11100 0.00000 -0.00016 0.00037 0.00020 -2.11080 D7 3.13784 0.00000 0.00015 0.00002 0.00017 3.13800 D8 0.01059 0.00000 0.00032 0.00001 0.00034 0.01092 D9 -0.00178 0.00000 0.00021 -0.00004 0.00016 -0.00162 D10 -3.12903 0.00000 0.00038 -0.00005 0.00033 -3.12870 D11 3.14060 0.00000 -0.00010 0.00004 -0.00007 3.14053 D12 -0.02464 -0.00001 -0.00033 -0.00007 -0.00040 -0.02504 D13 -0.01590 0.00000 -0.00028 0.00004 -0.00024 -0.01614 D14 3.10205 -0.00001 -0.00051 -0.00007 -0.00057 3.10147 D15 2.82204 -0.00001 -0.00463 -0.00017 -0.00480 2.81724 D16 -0.32063 -0.00001 -0.00470 -0.00017 -0.00486 -0.32550 D17 -0.29573 -0.00001 -0.00440 -0.00006 -0.00446 -0.30020 D18 2.84478 -0.00001 -0.00447 -0.00006 -0.00453 2.84026 D19 -3.12191 0.00000 0.00029 0.00000 0.00029 -3.12163 D20 0.01089 0.00000 0.00014 0.00000 0.00014 0.01102 D21 0.02071 0.00000 0.00035 0.00000 0.00035 0.02106 D22 -3.12967 0.00000 0.00020 0.00000 0.00020 -3.12948 D23 3.12386 0.00000 -0.00026 0.00001 -0.00026 3.12361 D24 -0.04306 0.00000 -0.00062 0.00001 -0.00062 -0.04368 D25 -0.01881 0.00000 -0.00033 0.00001 -0.00032 -0.01912 D26 3.09745 -0.00001 -0.00068 0.00001 -0.00068 3.09678 D27 -0.00922 0.00000 -0.00015 -0.00001 -0.00016 -0.00938 D28 3.13580 0.00000 -0.00012 0.00002 -0.00010 3.13571 D29 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14122 D30 0.00308 0.00000 0.00003 0.00002 0.00005 0.00313 D31 -0.00452 0.00000 -0.00007 0.00001 -0.00006 -0.00458 D32 -3.13593 0.00000 0.00009 0.00001 0.00010 -3.13583 D33 3.13363 0.00000 -0.00011 -0.00002 -0.00012 3.13351 D34 0.00222 0.00000 0.00006 -0.00002 0.00004 0.00225 D35 0.00637 0.00000 0.00009 -0.00001 0.00009 0.00646 D36 -3.12431 0.00000 0.00026 0.00001 0.00028 -3.12404 D37 3.13779 0.00000 -0.00007 0.00000 -0.00007 3.13772 D38 0.00711 0.00000 0.00010 0.00002 0.00012 0.00722 D39 0.00549 0.00000 0.00011 0.00000 0.00011 0.00559 D40 -3.11084 0.00000 0.00047 0.00000 0.00047 -3.11038 D41 3.13620 0.00000 -0.00006 -0.00002 -0.00008 3.13611 D42 0.01987 0.00000 0.00030 -0.00002 0.00028 0.02014 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010462 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-8.229573D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022117 0.082052 0.005692 2 6 0 0.005553 -0.059742 1.511107 3 6 0 1.324641 -0.014637 2.192496 4 6 0 1.403588 -0.129086 3.534259 5 6 0 2.622107 -0.104817 4.342973 6 6 0 2.515719 0.158235 5.719504 7 6 0 3.651508 0.214903 6.525852 8 6 0 4.914487 -0.001885 5.971126 9 6 0 5.031905 -0.280950 4.606031 10 6 0 3.898268 -0.335703 3.798724 11 1 0 4.000913 -0.582521 2.744466 12 1 0 6.011623 -0.466745 4.172116 13 1 0 5.801481 0.036441 6.598796 14 1 0 3.550862 0.425042 7.587961 15 1 0 1.531484 0.327061 6.153041 16 1 0 0.456196 -0.228789 4.066541 17 1 0 2.211233 0.126378 1.577249 18 8 0 -1.048015 -0.202643 2.134868 19 1 0 -0.998199 0.033618 -0.376032 20 1 0 0.478817 1.035778 -0.279487 21 1 0 0.623186 -0.715730 -0.443461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.547162 1.485368 0.000000 4 C 3.795238 2.460173 1.348948 0.000000 5 C 5.060324 3.855885 2.513186 1.462668 0.000000 6 C 6.234702 4.905003 3.726706 2.468742 1.405472 7 C 7.463418 6.206132 4.923918 3.757805 2.434511 8 C 7.715487 6.632703 5.212025 4.275619 2.813624 9 C 6.811232 5.906920 4.431691 3.786350 2.430504 10 C 5.439316 4.523557 3.050673 2.517153 1.406450 11 H 4.875793 4.213949 2.790984 2.752358 2.164378 12 H 7.316725 6.581755 5.107945 4.664211 3.413064 13 H 8.767677 7.712757 6.281735 5.362859 3.900912 14 H 8.370215 7.052119 5.853240 4.620643 3.416618 15 H 6.334676 4.901595 3.980635 2.661286 2.156924 16 H 4.095796 2.600365 2.076561 1.091245 2.186996 17 H 2.695179 2.214507 1.088328 2.132473 2.805619 18 O 2.399922 1.232682 2.380791 2.823839 4.284285 19 H 1.090460 2.139516 3.463416 4.591887 5.949352 20 H 1.095215 2.151829 2.815935 4.093503 5.221282 21 H 1.095207 2.152238 2.816353 4.095783 5.222917 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.417238 1.396365 0.000000 9 C 2.786378 2.416005 1.398266 0.000000 10 C 2.417605 2.793078 2.421459 1.392795 0.000000 11 H 3.406666 3.880316 3.403394 2.149260 1.087619 12 H 3.873804 3.402185 2.157832 1.087497 2.150085 13 H 3.403560 2.158600 1.087289 2.159652 3.406041 14 H 2.152635 1.087366 2.157753 3.403501 3.880431 15 H 1.088657 2.155474 3.403823 3.875031 3.403488 16 H 2.669028 4.056487 4.853379 4.607698 3.454130 17 H 4.153553 5.154696 5.160444 4.158801 2.827464 18 O 5.067549 6.445200 7.092857 6.563400 5.220329 19 H 7.036953 8.323979 8.674533 7.828286 6.445182 20 H 6.395854 7.553306 7.734473 6.806811 5.495944 21 H 6.505970 7.655595 7.750598 6.717382 5.372776 11 12 13 14 15 11 H 0.000000 12 H 2.468713 0.000000 13 H 4.298956 2.487194 0.000000 14 H 4.967613 4.303328 2.488925 0.000000 15 H 4.306252 4.962443 4.303026 2.479210 0.000000 16 H 3.799740 5.561523 5.920704 4.733376 2.412197 17 H 2.251196 4.639837 6.173646 6.165424 4.630356 18 O 5.099764 7.352457 8.179207 7.160997 4.804177 19 H 5.925221 8.370999 9.740836 9.179997 7.008152 20 H 4.916130 7.258532 8.754439 8.468010 6.556508 21 H 4.646468 7.099353 8.773477 8.624175 6.739901 16 17 18 19 20 16 H 0.000000 17 H 3.066410 0.000000 18 O 2.448407 3.322935 0.000000 19 H 4.681942 3.758240 2.522482 0.000000 20 H 4.526323 2.697359 3.113521 1.787519 0.000000 21 H 4.539287 2.704499 3.115117 1.787445 1.765081 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.033489 0.945804 0.230957 2 6 0 -2.967437 -0.100964 -0.002419 3 6 0 -1.558649 0.362944 0.077738 4 6 0 -0.543043 -0.504145 -0.112949 5 6 0 0.886665 -0.198810 -0.067090 6 6 0 1.798900 -1.253976 0.105550 7 6 0 3.169261 -1.008759 0.179042 8 6 0 3.652947 0.296595 0.069796 9 6 0 2.756554 1.353022 -0.118854 10 6 0 1.387012 1.109847 -0.190254 11 1 0 0.702990 1.936883 -0.366441 12 1 0 3.129127 2.369593 -0.220946 13 1 0 4.721648 0.490017 0.121405 14 1 0 3.860194 -1.836755 0.318320 15 1 0 1.422853 -2.272086 0.190494 16 1 0 -0.823440 -1.542132 -0.299430 17 1 0 -1.379981 1.411767 0.306884 18 8 0 -3.256562 -1.274730 -0.243638 19 1 0 -5.019155 0.487045 0.146662 20 1 0 -3.916165 1.390202 1.225060 21 1 0 -3.937896 1.753964 -0.501994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5141121 0.4763425 0.4232392 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8459844809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000004 0.000018 Ang= -0.01 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) = -459.357739375 A.U. after 10 cycles NFock= 10 Conv=0.78D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10747836D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 299270850 words. Actual scratch disk usage= 276755138 words. GetIJB would need an additional 47583276 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980583862D-01 E2= -0.1909657148D+00 alpha-beta T2 = 0.3736047069D+00 E2= -0.1058844013D+01 beta-beta T2 = 0.6980583862D-01 E2= -0.1909657148D+00 ANorm= 0.1230128605D+01 E2 = -0.1440775442D+01 EUMP2 = -0.46079851481705D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-04 Max=9.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.83D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.93D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.07D-06 Max=6.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.67D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.19D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.86D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.19D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=4.78D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.46D-11 Max=9.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 0.000000787 0.000005788 -0.000001109 2 6 -0.000005809 -0.000001086 0.000000707 3 6 0.000003324 0.000002268 0.000000801 4 6 -0.000003267 0.000001375 -0.000000917 5 6 0.000002072 0.000000772 -0.000000097 6 6 0.000000497 -0.000000408 0.000001119 7 6 -0.000000709 0.000000268 -0.000001097 8 6 -0.000000373 -0.000000653 -0.000000154 9 6 0.000000729 0.000000572 0.000000291 10 6 -0.000001139 -0.000001058 -0.000000057 11 1 -0.000000548 0.000000455 -0.000000266 12 1 -0.000000321 -0.000000064 0.000000029 13 1 -0.000000062 0.000000231 0.000000008 14 1 0.000000089 -0.000000009 -0.000000015 15 1 0.000000104 0.000000065 0.000000034 16 1 0.000000145 -0.000001185 -0.000000412 17 1 -0.000000684 -0.000000906 0.000000063 18 8 0.000004166 -0.000002321 0.000000791 19 1 0.000000676 -0.000000060 -0.000000026 20 1 0.000001719 -0.000001841 -0.000000460 21 1 -0.000001397 -0.000002203 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005809 RMS 0.000001567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004464 RMS 0.000001044 Search for a local minimum. Step number 11 out of a maximum of 106 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 1 2 3 4 5 6 7 8 9 10 11 DE= -9.17D-08 DEPred=-8.23D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.50D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00300 0.00498 0.01767 0.01840 Eigenvalues --- 0.01998 0.02034 0.02064 0.02090 0.02104 Eigenvalues --- 0.02121 0.02132 0.02144 0.02145 0.02721 Eigenvalues --- 0.03496 0.07111 0.07367 0.14816 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16017 Eigenvalues --- 0.16266 0.16411 0.16459 0.21984 0.22062 Eigenvalues --- 0.22116 0.22223 0.23590 0.23829 0.25843 Eigenvalues --- 0.28736 0.30824 0.33634 0.33803 0.33969 Eigenvalues --- 0.34174 0.34627 0.34733 0.34889 0.34896 Eigenvalues --- 0.34971 0.35098 0.35946 0.37317 0.41191 Eigenvalues --- 0.41873 0.45208 0.45958 0.46318 0.46833 Eigenvalues --- 0.55830 0.84169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.80228347D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16965 -0.10959 -0.06774 0.00662 0.00107 Iteration 1 RMS(Cart)= 0.00012594 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 0.00000 0.00001 0.00000 0.00001 2.85759 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.06966 0.00000 0.00000 0.00000 0.00000 2.06965 R4 2.06964 0.00000 0.00000 0.00000 0.00000 2.06965 R5 2.80694 0.00000 0.00001 -0.00001 0.00001 2.80695 R6 2.32943 0.00000 -0.00001 0.00000 -0.00001 2.32942 R7 2.54914 0.00000 0.00000 0.00000 -0.00001 2.54914 R8 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R9 2.76404 0.00000 0.00001 0.00000 0.00001 2.76405 R10 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R11 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R12 2.65781 0.00000 0.00000 0.00000 0.00000 2.65780 R13 2.63441 0.00000 0.00000 0.00000 0.00000 2.63440 R14 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R15 2.63875 0.00000 0.00000 0.00000 0.00000 2.63875 R16 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R17 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R18 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R19 2.63200 0.00000 0.00000 0.00000 0.00000 2.63200 R20 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R21 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 A1 1.91143 0.00000 0.00001 0.00000 0.00001 1.91144 A2 1.92351 0.00000 0.00001 0.00002 0.00002 1.92353 A3 1.92408 0.00000 -0.00002 -0.00002 -0.00004 1.92404 A4 1.91527 0.00000 0.00001 0.00001 0.00002 1.91529 A5 1.91516 0.00000 -0.00001 -0.00001 -0.00002 1.91514 A6 1.87411 0.00000 0.00001 0.00000 0.00001 1.87412 A7 2.03098 0.00000 -0.00002 0.00000 -0.00002 2.03095 A8 2.12233 0.00000 0.00001 0.00002 0.00003 2.12236 A9 2.12988 0.00000 0.00001 -0.00001 -0.00001 2.12987 A10 2.10098 0.00000 0.00000 -0.00001 -0.00001 2.10097 A11 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 A12 2.12424 0.00000 0.00000 0.00001 0.00001 2.12425 A13 2.21094 0.00000 0.00001 -0.00001 -0.00001 2.21093 A14 2.02876 0.00000 0.00001 0.00000 0.00001 2.02877 A15 2.04326 0.00000 -0.00002 0.00001 0.00000 2.04326 A16 2.07323 0.00000 0.00000 0.00001 0.00000 2.07324 A17 2.14031 0.00000 0.00000 -0.00001 -0.00001 2.14031 A18 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A19 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A20 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A21 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A22 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A23 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A24 2.09643 0.00000 0.00000 0.00000 0.00000 2.09642 A25 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A26 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A27 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A28 2.10062 0.00000 0.00000 0.00000 0.00000 2.10061 A29 2.09357 0.00000 0.00000 0.00000 0.00000 2.09358 A30 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A31 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A32 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A33 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 D1 -3.14158 0.00000 0.00006 0.00026 0.00032 -3.14126 D2 -0.00195 0.00000 0.00008 0.00028 0.00036 -0.00159 D3 -1.03297 0.00000 0.00008 0.00028 0.00036 -1.03260 D4 2.10666 0.00000 0.00009 0.00031 0.00040 2.10707 D5 1.03276 0.00000 0.00008 0.00028 0.00036 1.03312 D6 -2.11080 0.00000 0.00009 0.00031 0.00040 -2.11039 D7 3.13800 0.00000 0.00007 0.00003 0.00011 3.13811 D8 0.01092 0.00000 0.00007 0.00001 0.00008 0.01100 D9 -0.00162 0.00000 0.00006 0.00001 0.00006 -0.00155 D10 -3.12870 0.00000 0.00006 -0.00002 0.00004 -3.12866 D11 3.14053 0.00000 0.00000 -0.00003 -0.00003 3.14050 D12 -0.02504 0.00000 -0.00002 0.00002 0.00000 -0.02504 D13 -0.01614 0.00000 0.00000 0.00000 0.00000 -0.01614 D14 3.10147 0.00000 -0.00002 0.00005 0.00003 3.10150 D15 2.81724 0.00000 -0.00003 0.00000 -0.00003 2.81720 D16 -0.32550 0.00000 -0.00003 -0.00002 -0.00004 -0.32554 D17 -0.30020 0.00000 -0.00001 -0.00006 -0.00006 -0.30026 D18 2.84026 0.00000 -0.00001 -0.00007 -0.00008 2.84018 D19 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D20 0.01102 0.00000 0.00000 -0.00001 -0.00001 0.01102 D21 0.02106 0.00000 0.00000 0.00001 0.00001 0.02107 D22 -3.12948 0.00000 0.00000 0.00001 0.00000 -3.12947 D23 3.12361 0.00000 0.00000 0.00000 0.00000 3.12360 D24 -0.04368 0.00000 0.00000 0.00001 0.00000 -0.04367 D25 -0.01912 0.00000 0.00000 -0.00001 -0.00001 -0.01914 D26 3.09678 0.00000 0.00000 0.00000 -0.00001 3.09677 D27 -0.00938 0.00000 0.00000 -0.00001 -0.00001 -0.00939 D28 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D31 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00457 D32 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D33 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D34 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D35 0.00646 0.00000 0.00000 0.00000 0.00000 0.00645 D36 -3.12404 0.00000 0.00000 0.00000 0.00000 -3.12404 D37 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D38 0.00722 0.00000 0.00000 0.00001 0.00001 0.00723 D39 0.00559 0.00000 0.00000 0.00001 0.00001 0.00560 D40 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D41 3.13611 0.00000 0.00000 0.00001 0.00000 3.13612 D42 0.02014 0.00000 0.00000 -0.00001 0.00000 0.02014 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.802208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,18) 1.2327 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3489 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4627 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4055 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4065 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R16 R(7,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0873 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3928 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.5166 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.209 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2418 -DE/DX = 0.0 ! ! A4 A(19,1,20) 109.7369 -DE/DX = 0.0 ! ! A5 A(19,1,21) 109.7307 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.3786 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3665 -DE/DX = 0.0 ! ! A8 A(1,2,18) 121.6004 -DE/DX = 0.0 ! ! A9 A(3,2,18) 122.0331 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.377 -DE/DX = 0.0 ! ! A11 A(2,3,17) 117.9076 -DE/DX = 0.0 ! ! A12 A(4,3,17) 121.7099 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.6772 -DE/DX = 0.0 ! ! A14 A(3,4,16) 116.2392 -DE/DX = 0.0 ! ! A15 A(5,4,16) 117.0702 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7876 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.631 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.5814 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8265 -DE/DX = 0.0 ! ! A20 A(5,6,15) 119.1757 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.9958 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0536 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8297 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.1164 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6551 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2022 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.1401 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.3564 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.9529 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.6877 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.516 -DE/DX = 0.0 ! ! A32 A(5,10,11) 119.8667 -DE/DX = 0.0 ! ! A33 A(9,10,11) 119.601 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9993 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -0.1119 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.1846 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 120.7028 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 59.1728 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -120.9398 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7943 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) 0.6258 -DE/DX = 0.0 ! ! D9 D(18,2,3,4) -0.0926 -DE/DX = 0.0 ! ! D10 D(18,2,3,17) -179.2611 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9392 -DE/DX = 0.0 ! ! D12 D(2,3,4,16) -1.435 -DE/DX = 0.0 ! ! D13 D(17,3,4,5) -0.9246 -DE/DX = 0.0 ! ! D14 D(17,3,4,16) 177.7013 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 161.4157 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -18.6496 -DE/DX = 0.0 ! ! D17 D(16,4,5,6) -17.2001 -DE/DX = 0.0 ! ! D18 D(16,4,5,10) 162.7346 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -178.856 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 0.6317 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) 1.2066 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) -179.3057 -DE/DX = 0.0 ! ! D23 D(4,5,10,9) 178.9694 -DE/DX = 0.0 ! ! D24 D(4,5,10,11) -2.5025 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) -1.0957 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 177.4323 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.5377 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) 179.6628 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) 179.9789 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) 0.1794 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2621 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) -179.6698 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) 179.5368 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.1291 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 0.3699 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) -178.9942 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 179.7779 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) 0.4139 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) 0.3204 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -178.2115 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) 179.6861 -DE/DX = 0.0 ! ! D42 D(12,9,10,11) 1.1542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022117 0.082052 0.005692 2 6 0 0.005553 -0.059742 1.511107 3 6 0 1.324641 -0.014637 2.192496 4 6 0 1.403588 -0.129086 3.534259 5 6 0 2.622107 -0.104817 4.342973 6 6 0 2.515719 0.158235 5.719504 7 6 0 3.651508 0.214903 6.525852 8 6 0 4.914487 -0.001885 5.971126 9 6 0 5.031905 -0.280950 4.606031 10 6 0 3.898268 -0.335703 3.798724 11 1 0 4.000913 -0.582521 2.744466 12 1 0 6.011623 -0.466745 4.172116 13 1 0 5.801481 0.036441 6.598796 14 1 0 3.550862 0.425042 7.587961 15 1 0 1.531484 0.327061 6.153041 16 1 0 0.456196 -0.228789 4.066541 17 1 0 2.211233 0.126378 1.577249 18 8 0 -1.048015 -0.202643 2.134868 19 1 0 -0.998199 0.033618 -0.376032 20 1 0 0.478817 1.035778 -0.279487 21 1 0 0.623186 -0.715730 -0.443461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.547162 1.485368 0.000000 4 C 3.795238 2.460173 1.348948 0.000000 5 C 5.060324 3.855885 2.513186 1.462668 0.000000 6 C 6.234702 4.905003 3.726706 2.468742 1.405472 7 C 7.463418 6.206132 4.923918 3.757805 2.434511 8 C 7.715487 6.632703 5.212025 4.275619 2.813624 9 C 6.811232 5.906920 4.431691 3.786350 2.430504 10 C 5.439316 4.523557 3.050673 2.517153 1.406450 11 H 4.875793 4.213949 2.790984 2.752358 2.164378 12 H 7.316725 6.581755 5.107945 4.664211 3.413064 13 H 8.767677 7.712757 6.281735 5.362859 3.900912 14 H 8.370215 7.052119 5.853240 4.620643 3.416618 15 H 6.334676 4.901595 3.980635 2.661286 2.156924 16 H 4.095796 2.600365 2.076561 1.091245 2.186996 17 H 2.695179 2.214507 1.088328 2.132473 2.805619 18 O 2.399922 1.232682 2.380791 2.823839 4.284285 19 H 1.090460 2.139516 3.463416 4.591887 5.949352 20 H 1.095215 2.151829 2.815935 4.093503 5.221282 21 H 1.095207 2.152238 2.816353 4.095783 5.222917 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.417238 1.396365 0.000000 9 C 2.786378 2.416005 1.398266 0.000000 10 C 2.417605 2.793078 2.421459 1.392795 0.000000 11 H 3.406666 3.880316 3.403394 2.149260 1.087619 12 H 3.873804 3.402185 2.157832 1.087497 2.150085 13 H 3.403560 2.158600 1.087289 2.159652 3.406041 14 H 2.152635 1.087366 2.157753 3.403501 3.880431 15 H 1.088657 2.155474 3.403823 3.875031 3.403488 16 H 2.669028 4.056487 4.853379 4.607698 3.454130 17 H 4.153553 5.154696 5.160444 4.158801 2.827464 18 O 5.067549 6.445200 7.092857 6.563400 5.220329 19 H 7.036953 8.323979 8.674533 7.828286 6.445182 20 H 6.395854 7.553306 7.734473 6.806811 5.495944 21 H 6.505970 7.655595 7.750598 6.717382 5.372776 11 12 13 14 15 11 H 0.000000 12 H 2.468713 0.000000 13 H 4.298956 2.487194 0.000000 14 H 4.967613 4.303328 2.488925 0.000000 15 H 4.306252 4.962443 4.303026 2.479210 0.000000 16 H 3.799740 5.561523 5.920704 4.733376 2.412197 17 H 2.251196 4.639837 6.173646 6.165424 4.630356 18 O 5.099764 7.352457 8.179207 7.160997 4.804177 19 H 5.925221 8.370999 9.740836 9.179997 7.008152 20 H 4.916130 7.258532 8.754439 8.468010 6.556508 21 H 4.646468 7.099353 8.773477 8.624175 6.739901 16 17 18 19 20 16 H 0.000000 17 H 3.066410 0.000000 18 O 2.448407 3.322935 0.000000 19 H 4.681942 3.758240 2.522482 0.000000 20 H 4.526323 2.697359 3.113521 1.787519 0.000000 21 H 4.539287 2.704499 3.115117 1.787445 1.765081 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.033489 0.945804 0.230957 2 6 0 -2.967437 -0.100964 -0.002419 3 6 0 -1.558649 0.362944 0.077738 4 6 0 -0.543043 -0.504145 -0.112949 5 6 0 0.886665 -0.198810 -0.067090 6 6 0 1.798900 -1.253976 0.105550 7 6 0 3.169261 -1.008759 0.179042 8 6 0 3.652947 0.296595 0.069796 9 6 0 2.756554 1.353022 -0.118854 10 6 0 1.387012 1.109847 -0.190254 11 1 0 0.702990 1.936883 -0.366441 12 1 0 3.129127 2.369593 -0.220946 13 1 0 4.721648 0.490017 0.121405 14 1 0 3.860194 -1.836755 0.318320 15 1 0 1.422853 -2.272086 0.190494 16 1 0 -0.823440 -1.542132 -0.299430 17 1 0 -1.379981 1.411767 0.306884 18 8 0 -3.256562 -1.274730 -0.243638 19 1 0 -5.019155 0.487045 0.146662 20 1 0 -3.916165 1.390202 1.225060 21 1 0 -3.937896 1.753964 -0.501994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5141121 0.4763425 0.4232392 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54029 -11.33033 -11.26321 -11.25499 -11.24935 Alpha occ. eigenvalues -- -11.24888 -11.24865 -11.24606 -11.24530 -11.23614 Alpha occ. eigenvalues -- -11.23128 -1.36227 -1.16464 -1.08633 -1.02697 Alpha occ. eigenvalues -- -1.02186 -0.98714 -0.87279 -0.83508 -0.79430 Alpha occ. eigenvalues -- -0.72282 -0.70850 -0.66477 -0.64742 -0.62920 Alpha occ. eigenvalues -- -0.60811 -0.59545 -0.59372 -0.58323 -0.54882 Alpha occ. eigenvalues -- -0.53742 -0.51752 -0.50470 -0.49553 -0.49204 Alpha occ. eigenvalues -- -0.40958 -0.40453 -0.34329 -0.31205 Alpha virt. eigenvalues -- 0.06830 0.13391 0.16922 0.22874 0.24254 Alpha virt. eigenvalues -- 0.24668 0.26335 0.28564 0.30089 0.30792 Alpha virt. eigenvalues -- 0.31499 0.33845 0.34394 0.36039 0.37079 Alpha virt. eigenvalues -- 0.40478 0.43724 0.46104 0.46686 0.48855 Alpha virt. eigenvalues -- 0.50197 0.53816 0.57246 0.58566 0.68376 Alpha virt. eigenvalues -- 0.72456 0.73647 0.74590 0.75338 0.76070 Alpha virt. eigenvalues -- 0.76782 0.78583 0.79672 0.81621 0.81931 Alpha virt. eigenvalues -- 0.82372 0.83090 0.83294 0.84403 0.86750 Alpha virt. eigenvalues -- 0.86917 0.88568 0.90233 0.93956 0.96558 Alpha virt. eigenvalues -- 0.96774 0.98057 1.01599 1.05415 1.08441 Alpha virt. eigenvalues -- 1.09972 1.10011 1.10539 1.13301 1.13677 Alpha virt. eigenvalues -- 1.15441 1.16397 1.17988 1.18807 1.19120 Alpha virt. eigenvalues -- 1.20222 1.21496 1.23978 1.25127 1.26563 Alpha virt. eigenvalues -- 1.30392 1.33791 1.34514 1.38268 1.39980 Alpha virt. eigenvalues -- 1.43354 1.45875 1.46598 1.49528 1.56292 Alpha virt. eigenvalues -- 1.58008 1.62764 1.66237 1.68501 1.69286 Alpha virt. eigenvalues -- 1.69852 1.71469 1.75182 1.76141 1.78176 Alpha virt. eigenvalues -- 1.79472 1.85483 1.93216 2.01074 2.06783 Alpha virt. eigenvalues -- 2.09368 2.09688 2.10710 2.12137 2.15332 Alpha virt. eigenvalues -- 2.17631 2.21171 2.22692 2.26924 2.27229 Alpha virt. eigenvalues -- 2.29490 2.33147 2.36547 2.37386 2.42433 Alpha virt. eigenvalues -- 2.44499 2.45126 2.46630 2.49707 2.52503 Alpha virt. eigenvalues -- 2.53756 2.58528 2.61148 2.62711 2.64887 Alpha virt. eigenvalues -- 2.70406 2.72733 2.76641 2.80532 2.87081 Alpha virt. eigenvalues -- 2.91265 2.96251 2.96614 2.99391 3.02345 Alpha virt. eigenvalues -- 3.07235 3.09476 3.09921 3.13131 3.25986 Alpha virt. eigenvalues -- 3.28608 3.34064 3.45806 3.56135 3.78892 Alpha virt. eigenvalues -- 4.38034 4.49898 4.51733 4.53074 4.59570 Alpha virt. eigenvalues -- 4.63823 4.68484 4.74189 4.82313 4.94407 Alpha virt. eigenvalues -- 5.13445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267929 0.353258 -0.117207 0.005996 0.000045 0.000000 2 C 0.353258 4.346656 0.343362 -0.032895 0.002060 -0.000100 3 C -0.117207 0.343362 5.315240 0.599803 -0.052866 0.002278 4 C 0.005996 -0.032895 0.599803 4.914902 0.359927 -0.039776 5 C 0.000045 0.002060 -0.052866 0.359927 4.779691 0.548456 6 C 0.000000 -0.000100 0.002278 -0.039776 0.548456 4.928205 7 C 0.000000 0.000001 -0.000132 0.003732 -0.040660 0.539906 8 C 0.000000 0.000000 0.000020 0.000058 -0.026915 -0.046128 9 C 0.000000 0.000000 0.000040 0.003510 -0.039008 -0.035154 10 C -0.000010 0.000131 -0.008540 -0.042620 0.555334 -0.041252 11 H 0.000007 0.000028 0.002106 -0.002122 -0.031219 0.002689 12 H 0.000000 0.000000 0.000000 -0.000100 0.001769 0.000271 13 H 0.000000 0.000000 0.000000 0.000003 0.000248 0.002348 14 H 0.000000 0.000000 0.000001 -0.000111 0.001704 -0.027893 15 H 0.000000 -0.000003 0.000094 -0.000868 -0.034555 0.379508 16 H 0.000527 -0.004507 -0.036647 0.383240 -0.037192 -0.000738 17 H 0.001229 -0.026696 0.377535 -0.034787 -0.001905 0.000067 18 O -0.069792 0.575548 -0.097794 0.005702 0.001020 -0.000020 19 H 0.382454 -0.035088 0.005145 -0.000084 -0.000001 0.000000 20 H 0.375008 -0.031085 0.002517 -0.000344 -0.000006 0.000000 21 H 0.374618 -0.030822 0.002484 -0.000414 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000010 0.000007 0.000000 2 C 0.000001 0.000000 0.000000 0.000131 0.000028 0.000000 3 C -0.000132 0.000020 0.000040 -0.008540 0.002106 0.000000 4 C 0.003732 0.000058 0.003510 -0.042620 -0.002122 -0.000100 5 C -0.040660 -0.026915 -0.039008 0.555334 -0.031219 0.001769 6 C 0.539906 -0.046128 -0.035154 -0.041252 0.002689 0.000271 7 C 4.899242 0.550495 -0.042323 -0.034241 0.000083 0.002341 8 C 0.550495 4.890872 0.544397 -0.045944 0.002348 -0.029168 9 C -0.042323 0.544397 4.901061 0.545147 -0.028782 0.381843 10 C -0.034241 -0.045944 0.545147 4.918744 0.377821 -0.028892 11 H 0.000083 0.002348 -0.028782 0.377821 0.466784 -0.001354 12 H 0.002341 -0.029168 0.381843 -0.028892 -0.001354 0.467328 13 H -0.029168 0.381429 -0.029564 0.002364 -0.000100 -0.001339 14 H 0.381057 -0.029043 0.002338 0.000269 0.000010 -0.000103 15 H -0.027329 0.002302 0.000116 0.002540 -0.000105 0.000010 16 H 0.000133 -0.000002 -0.000067 0.002179 -0.000010 0.000001 17 H 0.000000 -0.000003 0.000018 0.001417 0.001248 0.000002 18 O 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000527 0.001229 -0.069792 2 C 0.000000 0.000000 -0.000003 -0.004507 -0.026696 0.575548 3 C 0.000000 0.000001 0.000094 -0.036647 0.377535 -0.097794 4 C 0.000003 -0.000111 -0.000868 0.383240 -0.034787 0.005702 5 C 0.000248 0.001704 -0.034555 -0.037192 -0.001905 0.001020 6 C 0.002348 -0.027893 0.379508 -0.000738 0.000067 -0.000020 7 C -0.029168 0.381057 -0.027329 0.000133 0.000000 0.000000 8 C 0.381429 -0.029043 0.002302 -0.000002 -0.000003 0.000000 9 C -0.029564 0.002338 0.000116 -0.000067 0.000018 0.000000 10 C 0.002364 0.000269 0.002540 0.002179 0.001417 -0.000001 11 H -0.000100 0.000010 -0.000105 -0.000010 0.001248 0.000001 12 H -0.001339 -0.000103 0.000010 0.000001 0.000002 0.000000 13 H 0.465795 -0.001318 -0.000099 0.000000 0.000000 0.000000 14 H -0.001318 0.465105 -0.001324 -0.000004 0.000000 0.000000 15 H -0.000099 -0.001324 0.460371 0.002767 0.000006 0.000000 16 H 0.000000 -0.000004 0.002767 0.426724 0.002820 0.011913 17 H 0.000000 0.000000 0.000006 0.002820 0.480663 0.002034 18 O 0.000000 0.000000 0.000000 0.011913 0.002034 8.144590 19 H 0.000000 0.000000 0.000000 -0.000003 -0.000055 0.004448 20 H 0.000000 0.000000 0.000000 -0.000018 0.000315 0.001165 21 H 0.000000 0.000000 0.000000 -0.000019 0.000318 0.001193 19 20 21 1 C 0.382454 0.375008 0.374618 2 C -0.035088 -0.031085 -0.030822 3 C 0.005145 0.002517 0.002484 4 C -0.000084 -0.000344 -0.000414 5 C -0.000001 -0.000006 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000002 11 H 0.000000 -0.000002 -0.000002 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000003 -0.000018 -0.000019 17 H -0.000055 0.000315 0.000318 18 O 0.004448 0.001165 0.001193 19 H 0.470361 -0.018564 -0.018568 20 H -0.018564 0.511087 -0.025987 21 H -0.018568 -0.025987 0.512427 Mulliken charges: 1 1 C -0.574061 2 C 0.540153 3 C -0.337437 4 C -0.122752 5 C 0.014073 6 C -0.212665 7 C -0.203136 8 C -0.194719 9 C -0.203572 10 C -0.204444 11 H 0.210573 12 H 0.207391 13 H 0.209402 14 H 0.209313 15 H 0.216570 16 H 0.248903 17 H 0.195776 18 O -0.580006 19 H 0.209954 20 H 0.185912 21 H 0.184772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006577 2 C 0.540153 3 C -0.141661 4 C 0.126151 5 C 0.014073 6 C 0.003904 7 C 0.006177 8 C 0.014683 9 C 0.003819 10 C 0.006130 18 O -0.580006 Electronic spatial extent (au): = 2530.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4008 Y= 2.7126 Z= 0.5632 Tot= 3.6659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6840 YY= -61.5122 ZZ= -68.8557 XY= -10.4727 XZ= -1.6401 YZ= -1.2614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6666 YY= 2.8384 ZZ= -4.5051 XY= -10.4727 XZ= -1.6401 YZ= -1.2614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9139 YYY= 1.0105 ZZZ= -0.3866 XYY= 15.8154 XXY= 34.7155 XXZ= 9.9299 XZZ= -14.5744 YZZ= -0.9494 YYZ= 0.2351 XYZ= -0.3553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2705.3329 YYYY= -424.3295 ZZZZ= -88.4968 XXXY= -100.5862 XXXZ= -8.9223 YYYX= -5.1590 YYYZ= -5.9239 ZZZX= 0.0826 ZZZY= 3.1141 XXYY= -561.7519 XXZZ= -520.0713 YYZZ= -94.1362 XXYZ= -14.8910 YYXZ= -1.2687 ZZXY= 0.6346 N-N= 5.248459844809D+02 E-N=-2.121590605477D+03 KE= 4.583122702533D+02 B after Tr= 0.001853 0.096498 0.006956 Rot= 0.999983 -0.000198 -0.000258 0.005863 Ang= -0.67 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,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,9,B11,10,A10,5,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,8,A12,9,D11,0 H,6,B14,7,A13,8,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 O,2,B17,3,A16,4,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51216902 B2=1.48536802 B3=1.34894766 B4=1.46266775 B5=1.40547226 B6=1.39406715 B7=1.39636508 B8=1.39826575 B9=1.40645017 B10=1.08761917 B11=1.08749725 B12=1.08728915 B13=1.08736574 B14=1.08865722 B15=1.09124503 B16=1.08832846 B17=1.23268213 B18=1.09045971 B19=1.09521513 B20=1.09520732 A1=116.36646003 A2=120.37700075 A3=126.67724941 A4=118.78755206 A5=120.82645972 A6=120.05363966 A7=119.65508336 A8=118.58140198 A9=119.86673841 A10=119.68770521 A11=120.20218984 A12=120.11637798 A13=119.99582562 A14=117.07024726 A15=121.7099474 A16=122.03308011 A17=109.51661348 A18=110.20897261 A19=110.24184994 D1=179.79427139 D2=179.93918669 D3=161.41570751 D4=-178.85599528 D5=-0.53767397 D6=-0.26213923 D7=1.20659874 D8=177.43231083 D9=179.68613147 D10=-179.66983602 D11=179.5367698 D12=179.97885194 D13=-17.20010106 D14=-0.92455952 D15=-0.09263628 D16=-179.99932277 D17=-59.18463386 D18=59.17281276 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C10H10O1\ZDANOVSKAIA\16-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\trans Benzylidene acetone\\0,1\C,0.0231296385,0.055439142,0.0045546331\C,0.0065664056,-0 .0863549245,1.5099699439\C,1.3256542509,-0.0412498712,2.1913589227\C,1 .4046007318,-0.1556989896,3.5331221818\C,2.6231199786,-0.1314300109,4. 3418364733\C,2.5167319132,0.1316217982,5.718367472\C,3.6525206665,0.18 82904132,6.5247146636\C,4.9155001947,-0.0284982463,5.9699887734\C,5.03 29182648,-0.307563186,4.6048943166\C,3.8992807399,-0.3623157127,3.7975 869048\H,4.0019257803,-0.6091334753,2.7433286551\H,6.0126365457,-0.493 3573609,4.1709785572\H,5.8024942277,0.0098279408,6.5976593734\H,3.5518 746762,0.3984289881,7.5868240794\H,1.5324969821,0.300447849,6.15190398 8\H,0.4572091277,-0.2554017337,4.0654042746\H,2.2122462891,0.099764997 8,1.576112468\O,-1.0470022502,-0.2292560565,2.1337307783\H,-0.99718598 54,0.0070056084,-0.3771685702\H,0.4798304331,1.0091654231,-0.280623795 9\H,0.624198661,-0.7423431656,-0.4445984597\\Version=EM64L-G09RevD.01\ State=1-A\HF=-459.3577394\MP2=-460.7985148\RMSD=7.758e-09\RMSF=1.567e- 06\Dipole=1.164108,0.1187067,-0.1398945\PG=C01 [X(C10H10O1)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 57 minutes 13.1 seconds. File lengths (MBytes): RWF= 2134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 14:34:39 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-13362/200527/Gau-30166.chk" ------------------------ trans Benzylideneacetone ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0221165745,0.0820519442,0.0056916267 C,0,0.0055533416,-0.0597421222,1.5111069376 C,0,1.3246411869,-0.0146370689,2.1924959163 C,0,1.4035876678,-0.1290861873,3.5342591754 C,0,2.6221069146,-0.1048172086,4.342973467 C,0,2.5157188492,0.1582346004,5.7195044656 C,0,3.6515076025,0.2149032155,6.5258516572 C,0,4.9144871307,-0.001885444,5.971125767 C,0,5.0319052008,-0.2809503838,4.6060313103 C,0,3.898267676,-0.3357029104,3.7987238984 H,0,4.0009127163,-0.582520673,2.7444656488 H,0,6.0116234818,-0.4667445586,4.1721155508 H,0,5.8014811637,0.036440743,6.598796367 H,0,3.5508616122,0.4250417903,7.587961073 H,0,1.5314839181,0.3270606513,6.1530409816 H,0,0.4561960637,-0.2287889314,4.0665412682 H,0,2.2112332251,0.1263778,1.5772494616 O,0,-1.0480153142,-0.2026432542,2.1348677719 H,0,-0.9981990494,0.0336184107,-0.3760315766 H,0,0.4788173691,1.0357782253,-0.2794868023 H,0,0.623185597,-0.7157303634,-0.4434614661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.2327 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3489 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4627 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4055 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4065 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3964 calculate D2E/DX2 analytically ! ! R16 R(7,14) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3983 calculate D2E/DX2 analytically ! ! R18 R(8,13) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.5166 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.209 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.2418 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 109.7369 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 109.7307 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.3786 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.3665 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 121.6004 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 122.0331 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.377 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 117.9076 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 121.7099 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 126.6772 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 116.2392 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 117.0702 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.7876 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 122.631 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 118.5814 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.8265 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 119.1757 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 119.9958 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0536 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 119.8297 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 120.1164 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.6551 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 120.2022 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 120.1401 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.3564 calculate D2E/DX2 analytically ! ! A29 A(8,9,12) 119.9529 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 119.6877 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 120.516 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 119.8667 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 119.601 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.9993 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) -0.1119 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -59.1846 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,18) 120.7028 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 59.1728 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,18) -120.9398 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.7943 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,17) 0.6258 calculate D2E/DX2 analytically ! ! D9 D(18,2,3,4) -0.0926 calculate D2E/DX2 analytically ! ! D10 D(18,2,3,17) -179.2611 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.9392 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,16) -1.435 calculate D2E/DX2 analytically ! ! D13 D(17,3,4,5) -0.9246 calculate D2E/DX2 analytically ! ! D14 D(17,3,4,16) 177.7013 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 161.4157 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) -18.6496 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,6) -17.2001 calculate D2E/DX2 analytically ! ! D18 D(16,4,5,10) 162.7346 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -178.856 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,15) 0.6317 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,7) 1.2066 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,15) -179.3057 calculate D2E/DX2 analytically ! ! D23 D(4,5,10,9) 178.9694 calculate D2E/DX2 analytically ! ! D24 D(4,5,10,11) -2.5025 calculate D2E/DX2 analytically ! ! D25 D(6,5,10,9) -1.0957 calculate D2E/DX2 analytically ! ! D26 D(6,5,10,11) 177.4323 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.5377 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,14) 179.6628 calculate D2E/DX2 analytically ! ! D29 D(15,6,7,8) 179.9789 calculate D2E/DX2 analytically ! ! D30 D(15,6,7,14) 0.1794 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.2621 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,13) -179.6698 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,9) 179.5368 calculate D2E/DX2 analytically ! ! D34 D(14,7,8,13) 0.1291 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 0.3699 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,12) -178.9942 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) 179.7779 calculate D2E/DX2 analytically ! ! D38 D(13,8,9,12) 0.4139 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,5) 0.3204 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,11) -178.2115 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,5) 179.6861 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,11) 1.1542 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 0.022117 0.082052 0.005692 2 6 0 0.005553 -0.059742 1.511107 3 6 0 1.324641 -0.014637 2.192496 4 6 0 1.403588 -0.129086 3.534259 5 6 0 2.622107 -0.104817 4.342973 6 6 0 2.515719 0.158235 5.719504 7 6 0 3.651508 0.214903 6.525852 8 6 0 4.914487 -0.001885 5.971126 9 6 0 5.031905 -0.280950 4.606031 10 6 0 3.898268 -0.335703 3.798724 11 1 0 4.000913 -0.582521 2.744466 12 1 0 6.011623 -0.466745 4.172116 13 1 0 5.801481 0.036441 6.598796 14 1 0 3.550862 0.425042 7.587961 15 1 0 1.531484 0.327061 6.153041 16 1 0 0.456196 -0.228789 4.066541 17 1 0 2.211233 0.126378 1.577249 18 8 0 -1.048015 -0.202643 2.134868 19 1 0 -0.998199 0.033618 -0.376032 20 1 0 0.478817 1.035778 -0.279487 21 1 0 0.623186 -0.715730 -0.443461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.547162 1.485368 0.000000 4 C 3.795238 2.460173 1.348948 0.000000 5 C 5.060324 3.855885 2.513186 1.462668 0.000000 6 C 6.234702 4.905003 3.726706 2.468742 1.405472 7 C 7.463418 6.206132 4.923918 3.757805 2.434511 8 C 7.715487 6.632703 5.212025 4.275619 2.813624 9 C 6.811232 5.906920 4.431691 3.786350 2.430504 10 C 5.439316 4.523557 3.050673 2.517153 1.406450 11 H 4.875793 4.213949 2.790984 2.752358 2.164378 12 H 7.316725 6.581755 5.107945 4.664211 3.413064 13 H 8.767677 7.712757 6.281735 5.362859 3.900912 14 H 8.370215 7.052119 5.853240 4.620643 3.416618 15 H 6.334676 4.901595 3.980635 2.661286 2.156924 16 H 4.095796 2.600365 2.076561 1.091245 2.186996 17 H 2.695179 2.214507 1.088328 2.132473 2.805619 18 O 2.399922 1.232682 2.380791 2.823839 4.284285 19 H 1.090460 2.139516 3.463416 4.591887 5.949352 20 H 1.095215 2.151829 2.815935 4.093503 5.221282 21 H 1.095207 2.152238 2.816353 4.095783 5.222917 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.417238 1.396365 0.000000 9 C 2.786378 2.416005 1.398266 0.000000 10 C 2.417605 2.793078 2.421459 1.392795 0.000000 11 H 3.406666 3.880316 3.403394 2.149260 1.087619 12 H 3.873804 3.402185 2.157832 1.087497 2.150085 13 H 3.403560 2.158600 1.087289 2.159652 3.406041 14 H 2.152635 1.087366 2.157753 3.403501 3.880431 15 H 1.088657 2.155474 3.403823 3.875031 3.403488 16 H 2.669028 4.056487 4.853379 4.607698 3.454130 17 H 4.153553 5.154696 5.160444 4.158801 2.827464 18 O 5.067549 6.445200 7.092857 6.563400 5.220329 19 H 7.036953 8.323979 8.674533 7.828286 6.445182 20 H 6.395854 7.553306 7.734473 6.806811 5.495944 21 H 6.505970 7.655595 7.750598 6.717382 5.372776 11 12 13 14 15 11 H 0.000000 12 H 2.468713 0.000000 13 H 4.298956 2.487194 0.000000 14 H 4.967613 4.303328 2.488925 0.000000 15 H 4.306252 4.962443 4.303026 2.479210 0.000000 16 H 3.799740 5.561523 5.920704 4.733376 2.412197 17 H 2.251196 4.639837 6.173646 6.165424 4.630356 18 O 5.099764 7.352457 8.179207 7.160997 4.804177 19 H 5.925221 8.370999 9.740836 9.179997 7.008152 20 H 4.916130 7.258532 8.754439 8.468010 6.556508 21 H 4.646468 7.099353 8.773477 8.624175 6.739901 16 17 18 19 20 16 H 0.000000 17 H 3.066410 0.000000 18 O 2.448407 3.322935 0.000000 19 H 4.681942 3.758240 2.522482 0.000000 20 H 4.526323 2.697359 3.113521 1.787519 0.000000 21 H 4.539287 2.704499 3.115117 1.787445 1.765081 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.033489 0.945804 0.230957 2 6 0 -2.967437 -0.100964 -0.002419 3 6 0 -1.558649 0.362944 0.077738 4 6 0 -0.543043 -0.504145 -0.112949 5 6 0 0.886665 -0.198810 -0.067090 6 6 0 1.798900 -1.253976 0.105550 7 6 0 3.169261 -1.008759 0.179042 8 6 0 3.652947 0.296595 0.069796 9 6 0 2.756554 1.353022 -0.118854 10 6 0 1.387012 1.109847 -0.190254 11 1 0 0.702990 1.936883 -0.366441 12 1 0 3.129127 2.369593 -0.220946 13 1 0 4.721648 0.490017 0.121405 14 1 0 3.860194 -1.836755 0.318320 15 1 0 1.422853 -2.272086 0.190494 16 1 0 -0.823440 -1.542132 -0.299430 17 1 0 -1.379981 1.411767 0.306884 18 8 0 -3.256562 -1.274730 -0.243638 19 1 0 -5.019155 0.487045 0.146662 20 1 0 -3.916165 1.390202 1.225060 21 1 0 -3.937896 1.753964 -0.501994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5141121 0.4763425 0.4232392 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8459844809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200527/Gau-30166.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) = -459.357739375 A.U. after 1 cycles NFock= 1 Conv=0.16D-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: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10747836D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Permanent disk used for amplitudes= 40265121 words. Estimated scratch disk usage= 309480066 words. Actual scratch disk usage= 287142530 words. GetIJB would need an additional 128214364 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980583831D-01 E2= -0.1909657145D+00 alpha-beta T2 = 0.3736047059D+00 E2= -0.1058844012D+01 beta-beta T2 = 0.6980583831D-01 E2= -0.1909657145D+00 ANorm= 0.1230128604D+01 E2 = -0.1440775442D+01 EUMP2 = -0.46079851481628D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. G2DrvN: will do 11 centers at a time, making 2 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. 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=111111111111111111111 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: 10 ShMem 1 Linda. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 66. 63 vectors produced by pass 0 Test12= 8.63D-15 1.52D-09 XBig12= 5.73D+01 5.60D+00. AX will form 63 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 1 Test12= 8.63D-15 1.52D-09 XBig12= 2.75D+00 4.82D-01. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 2 Test12= 8.63D-15 1.52D-09 XBig12= 5.38D-02 3.73D-02. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 3 Test12= 8.63D-15 1.52D-09 XBig12= 4.32D-04 2.70D-03. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 4 Test12= 8.63D-15 1.52D-09 XBig12= 3.11D-06 2.08D-04. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 5 Test12= 8.63D-15 1.52D-09 XBig12= 1.76D-08 1.27D-05. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 59 vectors produced by pass 6 Test12= 8.63D-15 1.52D-09 XBig12= 8.60D-11 8.34D-07. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 5 vectors produced by pass 7 Test12= 8.63D-15 1.52D-09 XBig12= 4.38D-13 5.77D-08. 2 vectors produced by pass 8 Test12= 8.63D-15 1.52D-09 XBig12= 2.25D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 444 with 66 vectors. PrRfSu: requested number of processors reduced to: 10 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 = 64843272 In DefCFB: NBatch= 1 ICI= 39 ICA=146 LFMax= 17 Large arrays: LIAPS= 779508600 LIARS= 110605950 words. Semi-Direct transformation. ModeAB= 4 MOrb= 39 LenV= 32657958 LASXX= 105030276 LTotXX= 105030276 LenRXX= 211974126 LTotAB= 106943850 MaxLAS= 107719950 LenRXY= 0 NonZer= 317004402 LenScr= 480983040 LnRSAI= 107719950 LnScr1= 164661248 LExtra= 0 Total= 965338364 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 6403658 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 39. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980583831D-01 E2= -0.1909657145D+00 alpha-beta T2 = 0.3736047059D+00 E2= -0.1058844012D+01 beta-beta T2 = 0.6980583831D-01 E2= -0.1909657145D+00 ANorm= 0.1739664555D+01 E2 = -0.1440775442D+01 EUMP2 = -0.46079851481628D+03 IDoAtm=111111111111111111111 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=4.37D-03 Max=7.03D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.68D-04 Max=9.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.83D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.93D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.07D-06 Max=6.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.67D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-07 Max=5.19D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.86D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.19D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=4.78D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=7.46D-11 Max=9.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 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 11 centers at a time, making 2 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. 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 265692488 words for in-memory AO integral storage. DD1Dir will call FoFJK 60 times, MxPair= 26 NAB= 780 NAA= 0 NBB= 0 NumPrc= 11. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 26 IRICut= 32 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= 26 NMatS0= 0 NMatT0= 13 NMatD0= 26 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 6.25% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 10 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54029 -11.33033 -11.26321 -11.25499 -11.24935 Alpha occ. eigenvalues -- -11.24888 -11.24865 -11.24606 -11.24530 -11.23614 Alpha occ. eigenvalues -- -11.23128 -1.36227 -1.16464 -1.08633 -1.02697 Alpha occ. eigenvalues -- -1.02186 -0.98714 -0.87279 -0.83508 -0.79430 Alpha occ. eigenvalues -- -0.72282 -0.70850 -0.66477 -0.64742 -0.62920 Alpha occ. eigenvalues -- -0.60811 -0.59545 -0.59372 -0.58323 -0.54882 Alpha occ. eigenvalues -- -0.53742 -0.51752 -0.50470 -0.49553 -0.49204 Alpha occ. eigenvalues -- -0.40958 -0.40453 -0.34329 -0.31205 Alpha virt. eigenvalues -- 0.06830 0.13391 0.16922 0.22874 0.24254 Alpha virt. eigenvalues -- 0.24668 0.26335 0.28564 0.30089 0.30792 Alpha virt. eigenvalues -- 0.31499 0.33845 0.34394 0.36039 0.37079 Alpha virt. eigenvalues -- 0.40478 0.43724 0.46104 0.46686 0.48855 Alpha virt. eigenvalues -- 0.50197 0.53816 0.57246 0.58566 0.68376 Alpha virt. eigenvalues -- 0.72456 0.73647 0.74590 0.75338 0.76070 Alpha virt. eigenvalues -- 0.76782 0.78583 0.79672 0.81621 0.81931 Alpha virt. eigenvalues -- 0.82372 0.83090 0.83294 0.84403 0.86750 Alpha virt. eigenvalues -- 0.86917 0.88568 0.90233 0.93956 0.96558 Alpha virt. eigenvalues -- 0.96774 0.98057 1.01599 1.05415 1.08441 Alpha virt. eigenvalues -- 1.09972 1.10011 1.10539 1.13301 1.13677 Alpha virt. eigenvalues -- 1.15441 1.16397 1.17988 1.18807 1.19120 Alpha virt. eigenvalues -- 1.20222 1.21496 1.23978 1.25127 1.26563 Alpha virt. eigenvalues -- 1.30392 1.33791 1.34514 1.38268 1.39980 Alpha virt. eigenvalues -- 1.43354 1.45875 1.46598 1.49528 1.56292 Alpha virt. eigenvalues -- 1.58008 1.62764 1.66237 1.68501 1.69286 Alpha virt. eigenvalues -- 1.69852 1.71469 1.75182 1.76141 1.78176 Alpha virt. eigenvalues -- 1.79472 1.85483 1.93216 2.01074 2.06783 Alpha virt. eigenvalues -- 2.09368 2.09688 2.10710 2.12137 2.15332 Alpha virt. eigenvalues -- 2.17631 2.21171 2.22692 2.26924 2.27229 Alpha virt. eigenvalues -- 2.29490 2.33147 2.36547 2.37386 2.42433 Alpha virt. eigenvalues -- 2.44499 2.45126 2.46630 2.49707 2.52503 Alpha virt. eigenvalues -- 2.53756 2.58528 2.61148 2.62711 2.64887 Alpha virt. eigenvalues -- 2.70406 2.72733 2.76641 2.80532 2.87081 Alpha virt. eigenvalues -- 2.91265 2.96251 2.96614 2.99391 3.02345 Alpha virt. eigenvalues -- 3.07235 3.09476 3.09921 3.13131 3.25986 Alpha virt. eigenvalues -- 3.28608 3.34064 3.45806 3.56135 3.78892 Alpha virt. eigenvalues -- 4.38034 4.49898 4.51733 4.53074 4.59570 Alpha virt. eigenvalues -- 4.63823 4.68484 4.74189 4.82313 4.94407 Alpha virt. eigenvalues -- 5.13445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267929 0.353258 -0.117207 0.005996 0.000045 0.000000 2 C 0.353258 4.346656 0.343362 -0.032895 0.002060 -0.000100 3 C -0.117207 0.343362 5.315240 0.599803 -0.052866 0.002278 4 C 0.005996 -0.032895 0.599803 4.914902 0.359927 -0.039776 5 C 0.000045 0.002060 -0.052866 0.359927 4.779691 0.548456 6 C 0.000000 -0.000100 0.002278 -0.039776 0.548456 4.928205 7 C 0.000000 0.000001 -0.000132 0.003732 -0.040660 0.539905 8 C 0.000000 0.000000 0.000020 0.000058 -0.026915 -0.046128 9 C 0.000000 0.000000 0.000040 0.003510 -0.039008 -0.035154 10 C -0.000010 0.000131 -0.008540 -0.042620 0.555334 -0.041252 11 H 0.000007 0.000028 0.002106 -0.002122 -0.031219 0.002689 12 H 0.000000 0.000000 0.000000 -0.000100 0.001769 0.000271 13 H 0.000000 0.000000 0.000000 0.000003 0.000248 0.002348 14 H 0.000000 0.000000 0.000001 -0.000111 0.001704 -0.027893 15 H 0.000000 -0.000003 0.000094 -0.000868 -0.034555 0.379508 16 H 0.000527 -0.004507 -0.036647 0.383240 -0.037192 -0.000738 17 H 0.001229 -0.026696 0.377535 -0.034787 -0.001905 0.000067 18 O -0.069792 0.575548 -0.097794 0.005702 0.001020 -0.000020 19 H 0.382454 -0.035088 0.005145 -0.000084 -0.000001 0.000000 20 H 0.375008 -0.031085 0.002517 -0.000344 -0.000006 0.000000 21 H 0.374619 -0.030822 0.002484 -0.000414 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000010 0.000007 0.000000 2 C 0.000001 0.000000 0.000000 0.000131 0.000028 0.000000 3 C -0.000132 0.000020 0.000040 -0.008540 0.002106 0.000000 4 C 0.003732 0.000058 0.003510 -0.042620 -0.002122 -0.000100 5 C -0.040660 -0.026915 -0.039008 0.555334 -0.031219 0.001769 6 C 0.539905 -0.046128 -0.035154 -0.041252 0.002689 0.000271 7 C 4.899242 0.550495 -0.042323 -0.034241 0.000083 0.002341 8 C 0.550495 4.890872 0.544397 -0.045944 0.002348 -0.029168 9 C -0.042323 0.544397 4.901061 0.545147 -0.028782 0.381843 10 C -0.034241 -0.045944 0.545147 4.918744 0.377821 -0.028892 11 H 0.000083 0.002348 -0.028782 0.377821 0.466784 -0.001354 12 H 0.002341 -0.029168 0.381843 -0.028892 -0.001354 0.467328 13 H -0.029168 0.381429 -0.029564 0.002364 -0.000100 -0.001339 14 H 0.381057 -0.029043 0.002338 0.000269 0.000010 -0.000103 15 H -0.027329 0.002302 0.000116 0.002540 -0.000105 0.000010 16 H 0.000133 -0.000002 -0.000067 0.002179 -0.000010 0.000001 17 H 0.000000 -0.000003 0.000018 0.001417 0.001248 0.000002 18 O 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000527 0.001229 -0.069792 2 C 0.000000 0.000000 -0.000003 -0.004507 -0.026696 0.575548 3 C 0.000000 0.000001 0.000094 -0.036647 0.377535 -0.097794 4 C 0.000003 -0.000111 -0.000868 0.383240 -0.034787 0.005702 5 C 0.000248 0.001704 -0.034555 -0.037192 -0.001905 0.001020 6 C 0.002348 -0.027893 0.379508 -0.000738 0.000067 -0.000020 7 C -0.029168 0.381057 -0.027329 0.000133 0.000000 0.000000 8 C 0.381429 -0.029043 0.002302 -0.000002 -0.000003 0.000000 9 C -0.029564 0.002338 0.000116 -0.000067 0.000018 0.000000 10 C 0.002364 0.000269 0.002540 0.002179 0.001417 -0.000001 11 H -0.000100 0.000010 -0.000105 -0.000010 0.001248 0.000001 12 H -0.001339 -0.000103 0.000010 0.000001 0.000002 0.000000 13 H 0.465795 -0.001318 -0.000099 0.000000 0.000000 0.000000 14 H -0.001318 0.465105 -0.001324 -0.000004 0.000000 0.000000 15 H -0.000099 -0.001324 0.460370 0.002767 0.000006 0.000000 16 H 0.000000 -0.000004 0.002767 0.426724 0.002820 0.011913 17 H 0.000000 0.000000 0.000006 0.002820 0.480663 0.002034 18 O 0.000000 0.000000 0.000000 0.011913 0.002034 8.144590 19 H 0.000000 0.000000 0.000000 -0.000003 -0.000055 0.004448 20 H 0.000000 0.000000 0.000000 -0.000018 0.000315 0.001165 21 H 0.000000 0.000000 0.000000 -0.000019 0.000318 0.001193 19 20 21 1 C 0.382454 0.375008 0.374619 2 C -0.035088 -0.031085 -0.030822 3 C 0.005145 0.002517 0.002484 4 C -0.000084 -0.000344 -0.000414 5 C -0.000001 -0.000006 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000002 11 H 0.000000 -0.000002 -0.000002 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000003 -0.000018 -0.000019 17 H -0.000055 0.000315 0.000318 18 O 0.004448 0.001165 0.001193 19 H 0.470361 -0.018564 -0.018568 20 H -0.018564 0.511087 -0.025987 21 H -0.018568 -0.025987 0.512427 Mulliken charges: 1 1 C -0.574061 2 C 0.540153 3 C -0.337437 4 C -0.122752 5 C 0.014073 6 C -0.212666 7 C -0.203137 8 C -0.194719 9 C -0.203572 10 C -0.204444 11 H 0.210573 12 H 0.207391 13 H 0.209402 14 H 0.209313 15 H 0.216570 16 H 0.248903 17 H 0.195776 18 O -0.580006 19 H 0.209954 20 H 0.185912 21 H 0.184772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006577 2 C 0.540153 3 C -0.141661 4 C 0.126151 5 C 0.014073 6 C 0.003904 7 C 0.006177 8 C 0.014683 9 C 0.003819 10 C 0.006130 18 O -0.580006 APT charges: 1 1 C -0.139697 2 C 0.959837 3 C -0.434421 4 C 0.189356 5 C -0.035241 6 C -0.053694 7 C -0.021855 8 C -0.043739 9 C -0.033190 10 C -0.071321 11 H 0.040847 12 H 0.028499 13 H 0.034714 14 H 0.029000 15 H 0.042817 16 H 0.057273 17 H 0.036015 18 O -0.636514 19 H 0.015366 20 H 0.017286 21 H 0.018661 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088384 2 C 0.959837 3 C -0.398405 4 C 0.246630 5 C -0.035241 6 C -0.010877 7 C 0.007144 8 C -0.009025 9 C -0.004691 10 C -0.030474 18 O -0.636514 Electronic spatial extent (au): = 2530.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4008 Y= 2.7126 Z= 0.5632 Tot= 3.6659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6840 YY= -61.5122 ZZ= -68.8557 XY= -10.4727 XZ= -1.6401 YZ= -1.2614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6666 YY= 2.8384 ZZ= -4.5051 XY= -10.4727 XZ= -1.6401 YZ= -1.2614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9140 YYY= 1.0105 ZZZ= -0.3866 XYY= 15.8154 XXY= 34.7155 XXZ= 9.9299 XZZ= -14.5744 YZZ= -0.9494 YYZ= 0.2351 XYZ= -0.3553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2705.3329 YYYY= -424.3295 ZZZZ= -88.4968 XXXY= -100.5862 XXXZ= -8.9223 YYYX= -5.1590 YYYZ= -5.9239 ZZZX= 0.0826 ZZZY= 3.1141 XXYY= -561.7519 XXZZ= -520.0713 YYZZ= -94.1362 XXYZ= -14.8910 YYXZ= -1.2687 ZZXY= 0.6346 N-N= 5.248459844809D+02 E-N=-2.121590606403D+03 KE= 4.583122707133D+02 Exact polarizability: 170.944 -2.062 105.446 1.909 -1.283 43.574 Approx polarizability: 127.792 -1.990 107.987 2.257 -1.105 48.427 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 --- -0.0514 -0.0009 -0.0006 0.0005 0.3890 0.5627 Low frequencies --- 30.9957 83.8907 90.1207 Diagonal vibrational polarizability: 16.5151056 6.8936864 82.6541324 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 -- 30.9957 83.8907 90.1207 Red. masses -- 3.6457 4.7565 3.4226 Frc consts -- 0.0021 0.0197 0.0164 IR Inten -- 2.8625 0.4142 0.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.25 -0.06 -0.05 -0.05 0.11 0.15 -0.12 2 6 0.01 0.01 0.00 -0.01 0.01 -0.06 0.01 0.01 0.04 3 6 0.02 -0.03 0.03 -0.03 0.03 0.12 0.05 -0.14 0.20 4 6 0.00 -0.03 -0.08 -0.01 0.02 0.26 0.01 -0.14 0.00 5 6 0.00 -0.02 -0.04 0.00 0.02 0.23 0.00 -0.10 0.00 6 6 0.00 0.01 0.12 0.00 0.01 0.15 0.08 -0.04 -0.02 7 6 -0.01 0.03 0.17 0.02 -0.02 -0.09 0.06 0.07 -0.02 8 6 -0.02 0.03 0.05 0.03 -0.03 -0.24 -0.03 0.11 -0.01 9 6 -0.02 -0.01 -0.12 0.02 -0.02 -0.12 -0.11 0.04 0.00 10 6 -0.01 -0.03 -0.17 0.00 0.01 0.12 -0.09 -0.06 0.00 11 1 -0.01 -0.07 -0.32 -0.01 0.01 0.19 -0.15 -0.12 -0.02 12 1 -0.02 -0.02 -0.23 0.02 -0.03 -0.22 -0.18 0.07 -0.01 13 1 -0.02 0.04 0.09 0.04 -0.05 -0.45 -0.05 0.18 -0.02 14 1 0.00 0.06 0.31 0.03 -0.02 -0.17 0.13 0.12 -0.04 15 1 0.01 0.01 0.21 0.00 0.02 0.24 0.16 -0.07 -0.02 16 1 -0.01 -0.01 -0.18 0.00 0.02 0.29 0.01 -0.10 -0.21 17 1 0.05 -0.06 0.15 -0.07 0.04 0.08 0.12 -0.20 0.41 18 8 -0.02 0.06 -0.22 0.04 0.03 -0.23 -0.10 0.05 -0.02 19 1 0.02 0.01 0.19 -0.04 -0.05 -0.28 0.06 0.29 -0.26 20 1 0.08 -0.23 0.34 -0.23 -0.22 0.04 0.03 0.15 -0.11 21 1 0.02 0.13 0.42 0.04 0.08 0.10 0.33 0.13 -0.11 4 5 6 A A A Frequencies -- 124.9857 129.9280 236.9399 Red. masses -- 1.6112 1.5528 5.6216 Frc consts -- 0.0148 0.0154 0.1859 IR Inten -- 0.8652 0.8506 1.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.07 -0.04 -0.03 -0.04 0.01 0.04 0.01 2 6 -0.01 0.01 -0.03 0.01 -0.01 0.05 -0.15 -0.12 -0.02 3 6 0.01 -0.02 -0.13 0.00 0.00 0.16 -0.10 -0.17 -0.02 4 6 0.01 -0.06 0.05 -0.01 0.05 -0.03 0.04 0.02 -0.15 5 6 0.00 -0.04 0.05 0.00 0.03 -0.02 0.05 0.14 0.03 6 6 0.04 -0.01 0.02 -0.03 0.01 0.00 0.02 0.11 0.10 7 6 0.03 0.02 -0.02 -0.02 -0.02 0.02 0.04 0.00 0.04 8 6 0.00 0.03 -0.02 0.00 -0.03 0.00 0.14 -0.05 -0.09 9 6 -0.04 0.01 0.02 0.03 -0.01 -0.02 0.19 0.01 -0.01 10 6 -0.03 -0.02 0.05 0.02 0.02 -0.03 0.15 0.11 0.10 11 1 -0.05 -0.03 0.08 0.03 0.02 -0.05 0.21 0.18 0.14 12 1 -0.07 0.03 0.02 0.05 -0.02 -0.04 0.25 -0.02 -0.04 13 1 -0.01 0.06 -0.06 0.00 -0.05 0.01 0.16 -0.13 -0.21 14 1 0.06 0.04 -0.05 -0.04 -0.03 0.03 -0.03 -0.05 0.05 15 1 0.07 -0.02 0.03 -0.05 0.02 0.00 -0.03 0.13 0.12 16 1 0.01 -0.09 0.21 -0.01 0.08 -0.21 0.21 0.00 -0.36 17 1 0.01 0.01 -0.28 -0.01 -0.04 0.35 -0.16 -0.19 0.16 18 8 -0.05 0.02 -0.05 0.05 0.00 -0.05 -0.33 -0.08 0.02 19 1 0.03 -0.02 0.56 -0.01 -0.16 0.36 -0.07 0.20 0.05 20 1 0.40 0.36 -0.12 0.17 0.39 -0.26 0.11 0.03 0.01 21 1 -0.26 -0.20 -0.23 -0.30 -0.32 -0.40 0.11 0.03 0.01 7 8 9 A A A Frequencies -- 272.7675 311.2210 393.0823 Red. masses -- 3.9904 3.3530 3.3589 Frc consts -- 0.1749 0.1913 0.3058 IR Inten -- 0.8990 3.2082 0.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.02 0.24 0.05 0.00 0.00 0.00 0.00 2 6 -0.09 0.00 0.04 0.05 -0.12 0.00 0.00 0.00 0.00 3 6 -0.06 -0.02 0.08 -0.01 -0.06 0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.25 0.02 0.00 0.15 0.00 0.00 -0.01 5 6 0.04 0.00 -0.05 -0.04 0.12 -0.01 0.00 0.01 0.01 6 6 0.09 0.00 -0.17 -0.13 0.06 -0.06 -0.02 0.03 0.23 7 6 0.08 0.01 -0.03 -0.13 -0.03 -0.02 0.01 -0.03 -0.22 8 6 0.09 0.03 0.17 -0.08 -0.05 0.05 0.00 -0.01 -0.01 9 6 0.09 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.24 10 6 0.09 -0.02 -0.18 -0.02 0.11 -0.06 0.02 -0.02 -0.23 11 1 0.11 -0.01 -0.22 0.02 0.14 -0.06 0.04 -0.05 -0.45 12 1 0.08 0.00 0.01 0.09 -0.02 -0.01 -0.01 0.05 0.42 13 1 0.07 0.05 0.41 -0.08 -0.10 0.13 0.00 -0.01 -0.02 14 1 0.07 0.00 -0.03 -0.18 -0.07 -0.02 0.02 -0.06 -0.43 15 1 0.11 -0.01 -0.22 -0.22 0.10 -0.10 -0.04 0.06 0.45 16 1 0.03 -0.07 0.53 0.10 -0.05 0.32 0.01 0.00 -0.02 17 1 -0.09 0.05 -0.21 -0.08 -0.01 -0.15 0.01 -0.01 0.03 18 8 -0.14 0.03 -0.06 0.03 -0.10 -0.06 -0.01 0.00 0.00 19 1 -0.11 -0.07 -0.06 0.12 0.32 0.03 0.00 0.00 0.00 20 1 -0.21 0.02 -0.02 0.39 0.05 -0.02 0.01 0.00 0.00 21 1 -0.14 -0.03 -0.04 0.45 0.01 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 457.0143 475.0325 499.5055 Red. masses -- 3.3120 5.0514 4.6801 Frc consts -- 0.4076 0.6716 0.6880 IR Inten -- 3.4087 3.5387 3.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 -0.07 -0.05 -0.01 -0.03 -0.05 -0.01 2 6 -0.04 -0.03 -0.10 0.07 0.08 0.03 0.06 0.08 -0.11 3 6 -0.07 0.08 -0.02 0.13 -0.14 -0.03 0.10 -0.10 -0.04 4 6 -0.04 0.12 -0.05 0.09 -0.18 -0.02 0.10 -0.09 -0.01 5 6 -0.01 -0.02 0.23 0.01 0.07 -0.06 0.01 0.10 0.35 6 6 0.03 -0.04 0.01 -0.07 0.08 0.16 -0.02 0.00 -0.19 7 6 0.05 -0.01 -0.15 -0.05 -0.05 -0.22 -0.06 -0.03 0.12 8 6 0.00 0.04 0.20 -0.07 -0.01 0.24 -0.07 -0.04 -0.09 9 6 0.00 -0.02 -0.15 0.02 -0.01 -0.22 -0.02 0.04 0.10 10 6 0.00 -0.06 0.01 -0.03 0.12 0.16 -0.01 0.06 -0.18 11 1 -0.02 -0.13 -0.23 0.02 0.10 -0.13 -0.02 0.06 -0.16 12 1 -0.03 -0.03 -0.31 0.09 -0.03 -0.14 0.08 -0.04 -0.23 13 1 0.00 0.07 0.23 -0.05 -0.06 0.09 -0.08 -0.05 0.09 14 1 0.08 0.00 -0.30 -0.08 -0.07 -0.16 -0.04 -0.06 -0.19 15 1 0.09 -0.08 -0.19 -0.13 0.08 -0.10 -0.12 0.04 -0.18 16 1 -0.08 0.19 -0.34 0.21 -0.22 0.01 0.25 -0.09 -0.22 17 1 -0.16 0.03 0.30 0.31 -0.16 -0.08 0.22 -0.17 0.20 18 8 0.01 -0.08 0.04 -0.02 0.11 0.02 -0.05 0.07 0.07 19 1 -0.03 0.17 0.13 0.07 -0.34 -0.08 0.08 -0.30 0.06 20 1 0.27 -0.07 0.03 -0.29 -0.02 0.00 -0.06 -0.14 0.04 21 1 0.07 0.07 0.07 -0.26 -0.03 -0.02 -0.32 0.06 0.07 13 14 15 A A A Frequencies -- 559.5493 585.4931 632.4741 Red. masses -- 6.0061 2.7908 6.3012 Frc consts -- 1.1080 0.5637 1.4851 IR Inten -- 32.8760 0.3180 0.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.17 -0.04 -0.01 0.00 0.02 -0.04 0.04 0.01 2 6 0.11 -0.06 0.02 0.00 -0.06 0.31 -0.04 -0.01 0.01 3 6 0.10 0.15 0.02 0.00 0.01 -0.12 -0.02 0.02 -0.01 4 6 0.19 0.25 0.03 0.00 0.02 -0.11 0.05 0.06 -0.01 5 6 0.19 -0.04 -0.07 -0.01 0.01 0.15 0.04 0.13 -0.03 6 6 0.02 -0.18 0.05 0.00 -0.01 -0.02 0.21 0.18 0.00 7 6 -0.02 -0.09 0.00 0.00 0.00 0.00 0.30 -0.22 0.05 8 6 -0.20 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.14 0.01 9 6 -0.08 0.10 -0.03 0.00 0.00 0.00 -0.22 -0.24 0.01 10 6 -0.02 0.03 0.02 0.00 -0.01 -0.02 -0.26 0.18 -0.03 11 1 -0.20 -0.12 0.05 0.00 -0.03 -0.08 -0.18 0.24 -0.03 12 1 -0.01 0.08 0.08 0.00 -0.02 -0.16 -0.03 -0.31 0.05 13 1 -0.20 0.00 -0.03 -0.01 0.01 0.01 -0.11 0.28 -0.04 14 1 0.14 0.05 0.08 0.02 -0.01 -0.16 0.23 -0.28 0.06 15 1 -0.08 -0.14 0.06 0.01 -0.02 -0.10 0.03 0.25 -0.02 16 1 0.08 0.28 0.06 0.03 -0.02 0.04 0.08 0.06 -0.03 17 1 -0.17 0.20 0.02 0.00 0.04 -0.24 -0.09 0.03 0.03 18 8 -0.28 0.04 0.00 0.01 0.02 -0.09 0.02 -0.03 -0.01 19 1 0.21 -0.37 -0.11 -0.01 0.07 -0.31 -0.07 0.12 0.01 20 1 -0.06 -0.13 -0.04 -0.42 0.36 -0.09 -0.01 0.05 0.00 21 1 0.02 -0.18 -0.06 0.39 -0.28 -0.24 0.02 0.03 0.00 16 17 18 A A A Frequencies -- 644.8206 724.8232 819.8547 Red. masses -- 4.8053 1.1649 1.4193 Frc consts -- 1.1772 0.3606 0.5621 IR Inten -- 5.5733 75.1285 1.2946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.21 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.15 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 3 6 -0.03 -0.11 -0.02 0.00 0.01 0.02 -0.01 -0.03 0.10 4 6 0.15 0.02 0.01 0.00 0.00 0.01 -0.01 0.02 -0.09 5 6 0.19 0.00 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.03 6 6 0.02 -0.18 0.03 0.00 0.00 0.02 0.00 0.00 0.08 7 6 -0.02 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 0.04 8 6 -0.19 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 9 6 0.01 0.17 -0.03 0.00 0.01 0.06 0.00 -0.01 -0.04 10 6 0.05 0.08 0.00 0.00 0.01 0.03 0.01 -0.02 -0.08 11 1 -0.12 -0.05 0.04 0.03 -0.07 -0.43 -0.03 0.09 0.58 12 1 0.14 0.13 0.05 0.03 -0.05 -0.38 -0.03 0.03 0.21 13 1 -0.18 -0.07 0.01 0.04 -0.06 -0.55 -0.01 0.02 0.02 14 1 0.16 0.06 0.05 0.04 -0.04 -0.38 0.04 -0.03 -0.34 15 1 -0.09 -0.14 0.03 0.03 -0.05 -0.41 0.03 -0.05 -0.44 16 1 0.30 -0.02 0.00 -0.02 -0.01 0.09 0.01 -0.04 0.21 17 1 -0.06 -0.10 -0.02 0.00 0.02 -0.05 -0.04 0.09 -0.42 18 8 0.15 -0.09 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 -0.32 0.45 0.11 -0.01 0.01 0.02 0.01 -0.03 0.04 20 1 -0.06 0.19 0.04 0.03 -0.02 0.00 0.06 -0.07 0.01 21 1 -0.08 0.21 0.05 -0.02 0.02 0.01 -0.07 0.06 0.04 19 20 21 A A A Frequencies -- 834.1373 847.6776 860.8968 Red. masses -- 1.5258 4.7833 1.2265 Frc consts -- 0.6255 2.0251 0.5356 IR Inten -- 0.7548 0.6378 0.0377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.12 0.12 0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.02 -0.07 -0.01 0.00 0.00 0.00 3 6 0.01 -0.03 0.13 0.16 0.00 -0.02 -0.01 -0.01 -0.01 4 6 0.02 0.03 -0.12 0.26 0.13 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.04 0.04 0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 -0.06 -0.09 0.11 -0.01 0.00 -0.01 -0.06 7 6 0.00 0.00 -0.04 -0.15 0.17 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.12 0.03 0.01 -0.01 0.01 0.11 9 6 -0.01 -0.01 0.03 -0.10 -0.23 0.00 0.00 0.00 0.01 10 6 -0.01 -0.01 0.06 -0.04 -0.18 0.00 0.01 -0.01 -0.05 11 1 0.03 -0.06 -0.32 -0.02 -0.16 0.09 -0.03 0.08 0.50 12 1 -0.01 -0.05 -0.31 -0.38 -0.12 0.13 0.02 -0.03 -0.25 13 1 -0.01 0.03 0.12 0.12 0.03 -0.09 0.03 -0.06 -0.52 14 1 -0.02 0.03 0.20 -0.33 0.02 -0.07 0.01 -0.02 -0.19 15 1 -0.03 0.05 0.43 -0.03 0.09 -0.10 -0.04 0.06 0.58 16 1 0.04 -0.05 0.29 0.38 0.11 0.01 0.01 0.01 -0.06 17 1 -0.02 0.13 -0.60 0.04 0.00 0.10 -0.02 -0.01 0.02 18 8 0.00 0.00 0.00 -0.03 -0.09 -0.02 0.00 0.00 0.00 19 1 -0.01 -0.01 0.05 -0.13 0.14 0.03 0.01 -0.01 -0.01 20 1 0.08 -0.08 0.02 -0.16 0.13 0.03 -0.01 0.01 0.00 21 1 -0.10 0.08 0.05 -0.15 0.12 0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 887.1638 894.3944 943.2017 Red. masses -- 1.2818 1.1345 3.1513 Frc consts -- 0.5944 0.5347 1.6518 IR Inten -- 0.0397 0.3829 8.1107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 3 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.26 0.22 0.05 4 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.05 -0.13 -0.03 5 6 0.00 0.00 0.00 0.01 -0.01 -0.07 -0.04 -0.02 0.04 6 6 -0.01 0.01 0.06 0.00 0.01 0.03 0.01 0.03 -0.01 7 6 0.01 -0.01 -0.09 -0.01 0.01 0.03 0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.02 0.01 9 6 -0.01 0.01 0.10 0.00 0.00 0.03 0.03 0.05 -0.01 10 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 0.05 -0.02 11 1 -0.02 0.05 0.32 -0.01 0.03 0.17 0.05 0.12 0.10 12 1 0.04 -0.08 -0.59 0.03 -0.07 -0.52 0.11 0.03 0.03 13 1 0.00 0.00 -0.01 -0.04 0.07 0.61 -0.02 -0.06 -0.05 14 1 -0.05 0.07 0.61 0.03 -0.05 -0.52 0.01 -0.02 0.04 15 1 0.02 -0.04 -0.36 -0.01 0.02 0.15 0.00 0.03 0.02 16 1 0.00 0.01 -0.02 -0.02 0.01 -0.05 -0.37 -0.06 0.05 17 1 -0.01 -0.01 0.04 0.01 -0.01 0.07 0.55 0.18 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.11 -0.02 19 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.30 0.39 0.09 20 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.14 0.02 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.01 0.03 25 26 27 A A A Frequencies -- 1003.4129 1015.6989 1022.0560 Red. masses -- 1.8763 1.1733 4.7189 Frc consts -- 1.1130 0.7132 2.9043 IR Inten -- 32.0098 33.2181 2.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 -0.04 0.00 0.00 0.02 0.02 0.04 -0.01 2 6 -0.13 0.07 0.02 0.00 0.00 -0.02 0.02 -0.01 0.01 3 6 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.00 -0.02 4 6 0.05 0.01 0.00 0.00 -0.02 0.09 -0.02 0.01 -0.04 5 6 0.04 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 6 6 0.01 0.02 0.00 0.01 0.04 0.00 0.10 0.32 -0.03 7 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 8 6 -0.03 0.00 0.00 -0.04 -0.01 0.00 -0.30 -0.05 -0.02 9 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.02 0.07 -0.01 10 6 0.02 -0.04 0.01 0.02 -0.03 0.00 0.20 -0.27 0.05 11 1 0.01 -0.05 0.02 0.04 -0.03 -0.03 0.11 -0.36 0.04 12 1 -0.05 -0.03 -0.01 0.00 0.00 0.02 -0.03 0.07 -0.02 13 1 -0.03 0.01 0.00 -0.04 -0.01 -0.02 -0.31 -0.06 -0.01 14 1 -0.03 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.09 0.01 15 1 -0.01 0.03 0.00 0.00 0.04 -0.04 0.05 0.35 -0.01 16 1 0.18 -0.03 0.02 -0.02 0.14 -0.77 0.03 -0.07 0.36 17 1 0.19 -0.04 0.00 -0.01 0.13 -0.56 -0.04 -0.06 0.29 18 8 0.02 0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.30 0.41 0.09 0.00 0.01 -0.05 0.09 -0.12 0.00 20 1 0.50 -0.18 -0.10 -0.07 0.08 -0.01 -0.07 -0.01 0.03 21 1 0.50 -0.20 0.01 0.06 -0.07 -0.04 -0.14 0.07 0.02 28 29 30 A A A Frequencies -- 1068.4325 1069.9294 1126.7871 Red. masses -- 1.7503 2.1655 1.6056 Frc consts -- 1.1773 1.4606 1.2011 IR Inten -- 0.9260 2.7861 3.4583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.15 0.01 0.01 0.03 0.00 0.00 0.00 2 6 0.00 -0.04 0.19 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.01 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 4 6 0.00 -0.01 0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.06 -0.01 6 6 0.01 -0.01 0.00 0.07 -0.04 0.01 -0.09 -0.07 0.00 7 6 -0.01 0.02 0.00 -0.05 0.17 -0.02 0.08 -0.05 0.01 8 6 -0.02 0.00 0.00 -0.15 -0.03 -0.01 -0.02 0.09 -0.01 9 6 0.00 -0.03 0.00 0.01 -0.18 0.02 -0.04 -0.06 0.00 10 6 0.01 0.01 0.00 0.05 0.07 0.00 0.11 -0.03 0.01 11 1 0.05 0.04 -0.01 0.31 0.28 -0.03 0.43 0.23 -0.01 12 1 0.05 -0.04 0.02 0.38 -0.32 0.07 -0.26 0.01 -0.02 13 1 -0.02 0.00 -0.01 -0.17 -0.04 -0.01 -0.10 0.55 -0.07 14 1 0.03 0.06 0.00 0.23 0.42 -0.03 0.30 0.12 0.01 15 1 0.05 -0.02 0.00 0.38 -0.15 0.04 -0.42 0.04 -0.03 16 1 -0.02 0.04 -0.23 -0.06 -0.02 0.07 0.09 -0.02 0.00 17 1 0.00 0.01 -0.04 0.00 0.00 0.04 0.17 -0.03 0.02 18 8 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.01 -0.07 0.29 0.04 -0.04 -0.06 0.01 -0.01 -0.01 20 1 0.38 -0.48 0.05 -0.11 0.09 0.00 -0.02 0.01 0.00 21 1 -0.39 0.42 0.24 0.03 -0.06 -0.05 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1216.3398 1229.3862 1236.9135 Red. masses -- 1.0735 1.5618 1.3208 Frc consts -- 0.9358 1.3908 1.1906 IR Inten -- 0.0736 54.9761 48.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.09 -0.02 0.00 -0.05 -0.01 0.00 2 6 0.01 0.00 0.00 0.17 -0.03 -0.01 0.10 -0.02 -0.01 3 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.03 -0.01 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 5 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.07 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.01 7 6 -0.03 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.04 0.00 8 6 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.03 -0.01 10 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 11 1 -0.13 -0.11 0.01 -0.14 -0.12 -0.01 0.39 0.32 -0.03 12 1 0.45 -0.16 0.05 0.22 -0.08 0.03 -0.37 0.15 -0.04 13 1 -0.12 0.66 -0.08 0.00 -0.02 0.00 -0.01 -0.02 0.00 14 1 -0.38 -0.32 0.01 0.30 0.23 0.00 -0.27 -0.25 0.01 15 1 0.13 -0.05 0.01 -0.32 0.12 -0.03 0.51 -0.19 0.05 16 1 -0.05 0.00 0.00 -0.22 0.04 0.02 0.05 0.01 -0.01 17 1 -0.07 0.01 0.00 -0.58 0.04 0.03 -0.22 0.00 0.02 18 8 0.00 0.00 0.00 -0.01 0.05 0.01 -0.01 0.03 0.01 19 1 -0.02 0.03 0.01 -0.26 0.33 0.07 -0.15 0.19 0.04 20 1 0.01 0.00 0.00 0.08 0.06 -0.05 0.04 0.04 -0.03 21 1 0.01 0.00 0.01 0.08 0.03 0.07 0.04 0.02 0.04 34 35 36 A A A Frequencies -- 1258.1072 1348.2856 1367.4954 Red. masses -- 1.7805 1.8934 1.6054 Frc consts -- 1.6604 2.0279 1.7689 IR Inten -- 22.8060 24.0494 37.3533 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 2 6 -0.03 0.01 0.00 0.09 -0.02 -0.01 0.12 -0.02 -0.01 3 6 -0.01 0.01 0.00 -0.07 0.11 0.02 -0.06 -0.10 -0.02 4 6 -0.02 -0.09 -0.02 -0.11 -0.10 -0.01 -0.08 0.11 0.02 5 6 0.21 -0.01 0.02 0.10 0.12 -0.01 0.06 0.04 0.00 6 6 0.03 0.02 0.00 0.01 -0.03 0.00 0.03 -0.01 0.00 7 6 -0.06 0.03 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.06 -0.04 0.00 0.00 -0.05 0.01 -0.01 -0.02 0.00 10 6 0.06 0.04 0.00 0.05 0.01 0.00 0.01 0.00 0.00 11 1 0.15 0.11 -0.02 -0.38 -0.35 0.02 -0.13 -0.12 0.02 12 1 -0.38 0.06 -0.03 -0.31 0.05 -0.03 -0.07 0.00 -0.01 13 1 0.00 0.02 0.00 -0.02 0.11 -0.01 0.00 -0.03 0.00 14 1 -0.28 -0.15 0.00 0.04 0.07 -0.01 -0.06 -0.03 0.00 15 1 -0.31 0.16 -0.03 0.17 -0.08 0.02 -0.02 0.01 0.00 16 1 -0.62 0.04 0.05 0.60 -0.28 -0.06 -0.39 0.19 0.05 17 1 -0.35 0.07 0.04 -0.03 0.10 0.02 0.76 -0.25 -0.08 18 8 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 19 1 0.04 -0.05 -0.01 -0.08 0.13 0.03 -0.11 0.15 0.03 20 1 -0.01 -0.02 0.01 -0.06 0.07 -0.03 -0.03 0.10 -0.05 21 1 -0.01 -0.01 -0.01 -0.05 0.05 0.05 -0.03 0.07 0.08 37 38 39 A A A Frequencies -- 1381.4848 1441.5807 1469.3675 Red. masses -- 1.3415 1.3854 6.4271 Frc consts -- 1.5084 1.6963 8.1757 IR Inten -- 32.4403 58.0857 14.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.12 -0.11 -0.02 0.03 -0.02 0.00 2 6 -0.06 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 3 6 0.07 -0.04 -0.01 0.01 0.00 0.00 0.08 -0.01 -0.01 4 6 0.04 0.00 0.00 0.03 0.00 0.00 0.01 -0.04 0.00 5 6 -0.04 0.08 0.00 -0.01 -0.02 0.00 -0.06 0.35 -0.04 6 6 -0.06 0.01 -0.01 -0.02 0.01 0.00 0.24 -0.13 0.03 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.14 -0.16 0.01 8 6 0.01 -0.05 0.01 0.00 -0.02 0.00 -0.06 0.33 -0.04 9 6 0.03 -0.02 0.00 0.00 0.01 0.00 0.20 -0.10 0.03 10 6 0.04 0.03 0.00 0.00 0.01 0.00 -0.18 -0.19 0.01 11 1 -0.31 -0.27 0.02 0.01 0.01 0.00 0.09 0.03 0.00 12 1 -0.30 0.10 -0.03 -0.01 0.01 0.00 0.04 -0.05 0.00 13 1 -0.05 0.26 -0.03 -0.01 0.06 -0.01 0.09 -0.50 0.06 14 1 0.27 0.20 0.00 0.04 0.03 0.00 -0.05 -0.09 0.01 15 1 0.47 -0.18 0.06 0.05 -0.01 0.00 -0.10 -0.01 0.00 16 1 -0.45 0.13 0.02 -0.06 0.02 0.00 -0.36 0.06 0.02 17 1 -0.12 -0.01 -0.01 -0.03 0.01 0.00 -0.23 0.04 0.02 18 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.06 -0.10 -0.02 -0.17 0.48 0.11 -0.01 0.07 0.01 20 1 0.05 -0.07 0.03 -0.46 0.33 -0.14 -0.09 0.03 -0.01 21 1 0.05 -0.05 -0.05 -0.45 0.24 0.27 -0.09 0.02 0.02 40 41 42 A A A Frequencies -- 1508.7687 1530.4383 1534.6927 Red. masses -- 2.3802 1.0625 1.0504 Frc consts -- 3.1923 1.4663 1.4577 IR Inten -- 14.1534 11.8460 10.1161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.04 0.01 0.00 -0.01 0.06 2 6 0.02 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.02 3 6 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.11 0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.18 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.17 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.15 0.26 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.29 0.21 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 0.58 -0.07 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.30 0.36 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 0.18 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 16 1 0.12 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 19 1 0.00 -0.03 0.00 -0.13 0.36 0.09 -0.01 0.16 -0.72 20 1 0.03 0.02 -0.01 -0.25 -0.53 0.28 0.46 0.07 -0.05 21 1 0.03 0.02 0.02 -0.25 -0.37 -0.46 -0.47 -0.06 -0.07 43 44 45 A A A Frequencies -- 1554.9660 1650.5965 1675.6012 Red. masses -- 2.2683 5.4826 5.6877 Frc consts -- 3.2314 8.8007 9.4086 IR Inten -- 17.9707 9.9846 1.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 3 6 -0.04 0.02 0.00 -0.08 0.03 0.01 -0.05 0.03 0.00 4 6 -0.02 -0.03 -0.01 0.06 0.00 -0.01 0.00 -0.04 -0.01 5 6 0.15 0.05 0.01 0.03 -0.28 0.03 0.20 0.06 0.01 6 6 -0.10 0.08 -0.02 -0.15 0.16 -0.03 -0.30 0.01 -0.02 7 6 -0.08 -0.12 0.01 -0.01 -0.20 0.02 0.27 0.14 0.00 8 6 0.10 0.03 0.00 -0.07 0.36 -0.05 -0.13 -0.05 0.00 9 6 -0.14 0.08 -0.02 0.12 -0.19 0.03 0.28 -0.01 0.02 10 6 -0.04 -0.11 0.01 0.05 0.19 -0.02 -0.28 -0.14 0.00 11 1 0.37 0.20 -0.01 -0.29 -0.08 0.00 0.25 0.30 -0.03 12 1 0.48 -0.13 0.05 -0.24 -0.09 -0.01 -0.27 0.20 -0.05 13 1 0.13 -0.04 0.01 0.07 -0.50 0.06 -0.17 0.00 -0.01 14 1 0.37 0.24 0.00 0.22 -0.05 0.02 -0.22 -0.28 0.01 15 1 0.47 -0.11 0.05 0.31 0.00 0.02 0.31 -0.22 0.05 16 1 -0.09 -0.02 0.00 0.06 -0.01 0.00 -0.07 -0.03 0.01 17 1 0.04 0.00 0.01 0.15 0.00 -0.02 0.04 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1704.9930 1769.0863 3102.6161 Red. masses -- 6.5481 8.2561 1.0366 Frc consts -- 11.2153 15.2238 5.8793 IR Inten -- 162.5507 58.7886 1.8949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 -0.02 0.04 0.01 2 6 0.13 0.20 0.04 0.10 0.59 0.12 0.00 0.00 0.00 3 6 -0.38 0.18 0.04 0.15 -0.14 -0.03 0.00 0.00 0.00 4 6 0.41 -0.20 -0.04 -0.18 0.10 0.02 0.00 0.00 0.00 5 6 -0.13 0.07 -0.01 0.06 -0.04 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.04 -0.08 0.03 0.02 0.03 -0.01 0.00 0.00 0.00 12 1 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.05 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 15 1 -0.06 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 16 1 -0.52 0.00 -0.03 0.24 0.02 0.01 0.00 0.00 0.00 17 1 0.41 0.10 -0.01 -0.41 -0.07 0.00 0.00 0.01 0.00 18 8 -0.04 -0.13 -0.03 -0.08 -0.36 -0.07 0.00 0.00 0.00 19 1 -0.05 0.11 0.02 -0.11 0.24 0.05 0.39 0.19 0.03 20 1 0.02 -0.10 0.04 0.04 -0.19 0.05 -0.07 -0.25 -0.58 21 1 0.02 -0.08 -0.07 0.03 -0.16 -0.13 -0.06 -0.46 0.44 49 50 51 A A A Frequencies -- 3183.6742 3198.2514 3215.4711 Red. masses -- 1.1009 1.0891 1.0877 Frc consts -- 6.5744 6.5639 6.6257 IR Inten -- 6.9989 0.4706 4.8718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 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 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.08 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.07 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.11 0.13 -0.03 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.22 0.02 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.25 0.05 0.01 14 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.27 0.33 -0.06 15 1 0.00 0.00 0.00 -0.03 -0.08 0.01 -0.27 -0.75 0.06 16 1 0.00 0.00 0.00 0.24 0.95 0.17 -0.02 -0.08 -0.01 17 1 0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.01 -0.07 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 0.29 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 -0.53 0.46 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3219.2344 3224.8443 3231.2873 Red. masses -- 1.0893 1.0897 1.0919 Frc consts -- 6.6512 6.6767 6.7171 IR Inten -- 2.1663 3.1553 4.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 8 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.01 0.00 9 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 10 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 -0.03 0.04 -0.01 11 1 0.37 -0.45 0.09 -0.06 0.07 -0.02 0.33 -0.40 0.08 12 1 0.15 0.41 -0.04 -0.15 -0.42 0.04 0.03 0.09 -0.01 13 1 -0.17 -0.03 -0.01 0.39 0.07 0.02 0.53 0.09 0.03 14 1 -0.03 0.04 -0.01 -0.07 0.09 -0.01 -0.27 0.32 -0.05 15 1 -0.12 -0.31 0.03 0.09 0.25 -0.02 0.10 0.27 -0.02 16 1 0.00 0.02 0.00 0.01 0.05 0.01 0.00 0.01 0.00 17 1 0.09 0.54 0.12 0.12 0.70 0.15 -0.05 -0.30 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.01 0.00 -0.08 -0.04 -0.01 0.19 0.09 0.02 20 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.06 21 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.05 -0.05 55 56 57 A A A Frequencies -- 3232.7986 3238.7506 3247.5964 Red. masses -- 1.1027 1.0953 1.0996 Frc consts -- 6.7902 6.7693 6.8327 IR Inten -- 6.9487 24.4331 15.2273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 7 6 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.03 0.04 -0.01 8 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.01 0.00 9 6 0.00 0.01 0.00 0.02 0.05 0.00 -0.01 -0.04 0.00 10 6 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.02 -0.02 0.00 11 1 -0.06 0.07 -0.02 0.32 -0.39 0.08 -0.15 0.18 -0.04 12 1 -0.02 -0.06 0.01 -0.19 -0.52 0.05 0.16 0.45 -0.05 13 1 -0.10 -0.02 0.00 0.10 0.02 0.00 0.64 0.12 0.03 14 1 0.07 -0.08 0.01 0.37 -0.44 0.07 0.32 -0.39 0.06 15 1 -0.02 -0.06 0.00 -0.08 -0.20 0.02 -0.05 -0.14 0.01 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.03 0.15 0.03 -0.03 -0.15 -0.03 0.01 0.04 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.37 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 20 1 0.02 0.11 0.27 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.02 0.20 -0.20 0.00 -0.01 0.01 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 146.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 513.569623 3788.747016 4264.116874 X 0.999870 -0.015935 -0.002434 Y 0.015929 0.999870 -0.002520 Z 0.002474 0.002481 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16865 0.02286 0.02031 Rotational constants (GHZ): 3.51411 0.47634 0.42324 Zero-point vibrational energy 452301.6 (Joules/Mol) 108.10267 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.60 120.70 129.66 179.83 186.94 (Kelvin) 340.90 392.45 447.78 565.56 657.54 683.46 718.68 805.07 842.39 909.99 927.75 1042.86 1179.59 1200.14 1219.62 1238.64 1276.43 1286.83 1357.06 1443.69 1461.36 1470.51 1537.23 1539.39 1621.19 1750.04 1768.81 1779.64 1810.13 1939.88 1967.52 1987.65 2074.11 2114.09 2170.78 2201.96 2208.08 2237.25 2374.84 2410.81 2453.10 2545.32 4463.97 4580.59 4601.56 4626.34 4631.75 4639.83 4649.10 4651.27 4659.83 4672.56 Zero-point correction= 0.172273 (Hartree/Particle) Thermal correction to Energy= 0.182743 Thermal correction to Enthalpy= 0.183687 Thermal correction to Gibbs Free Energy= 0.135050 Sum of electronic and zero-point Energies= -460.626242 Sum of electronic and thermal Energies= -460.615772 Sum of electronic and thermal Enthalpies= -460.614827 Sum of electronic and thermal Free Energies= -460.663465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.673 38.583 102.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 30.496 Vibrational 112.896 32.621 31.023 Vibration 1 0.594 1.984 5.765 Vibration 2 0.601 1.960 3.798 Vibration 3 0.602 1.956 3.657 Vibration 4 0.610 1.928 3.022 Vibration 5 0.612 1.923 2.947 Vibration 6 0.656 1.784 1.826 Vibration 7 0.676 1.724 1.579 Vibration 8 0.700 1.652 1.356 Vibration 9 0.760 1.485 0.988 Vibration 10 0.815 1.345 0.775 Vibration 11 0.832 1.305 0.724 Vibration 12 0.855 1.251 0.659 Vibration 13 0.915 1.119 0.525 Vibration 14 0.943 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.761132D-62 -62.118540 -143.033224 Total V=0 0.132181D+18 17.121170 39.422950 Vib (Bot) 0.106375D-75 -75.973159 -174.934664 Vib (Bot) 1 0.667936D+01 0.824735 1.899023 Vib (Bot) 2 0.245339D+01 0.389767 0.897471 Vib (Bot) 3 0.228139D+01 0.358200 0.824786 Vib (Bot) 4 0.163312D+01 0.213019 0.490493 Vib (Bot) 5 0.156909D+01 0.195649 0.450498 Vib (Bot) 6 0.828703D+00 -0.081601 -0.187893 Vib (Bot) 7 0.707518D+00 -0.150263 -0.345993 Vib (Bot) 8 0.607153D+00 -0.216702 -0.498974 Vib (Bot) 9 0.455717D+00 -0.341305 -0.785884 Vib (Bot) 10 0.373090D+00 -0.428187 -0.985936 Vib (Bot) 11 0.353571D+00 -0.451524 -1.039672 Vib (Bot) 12 0.329176D+00 -0.482572 -1.111162 Vib (Bot) 13 0.277886D+00 -0.556134 -1.280546 Vib (Bot) 14 0.258830D+00 -0.586986 -1.351585 Vib (V=0) 0.184736D+04 3.266550 7.521510 Vib (V=0) 1 0.719805D+01 0.857215 1.973811 Vib (V=0) 2 0.300382D+01 0.477674 1.099885 Vib (V=0) 3 0.283554D+01 0.452636 1.042233 Vib (V=0) 4 0.220795D+01 0.343989 0.792064 Vib (V=0) 5 0.214683D+01 0.331798 0.763993 Vib (V=0) 6 0.146786D+01 0.166684 0.383804 Vib (V=0) 7 0.136636D+01 0.135565 0.312151 Vib (V=0) 8 0.128653D+01 0.109421 0.251951 Vib (V=0) 9 0.117652D+01 0.070599 0.162560 Vib (V=0) 10 0.112386D+01 0.050711 0.116765 Vib (V=0) 11 0.111238D+01 0.046254 0.106504 Vib (V=0) 12 0.109863D+01 0.040851 0.094063 Vib (V=0) 13 0.107203D+01 0.030208 0.069556 Vib (V=0) 14 0.106302D+01 0.026542 0.061115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693922D+08 7.841311 18.055286 Rotational 0.103112D+07 6.013308 13.846154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000785 0.000005798 -0.000001104 2 6 -0.000005773 -0.000001107 0.000000704 3 6 0.000003322 0.000002250 0.000000814 4 6 -0.000003261 0.000001385 -0.000000933 5 6 0.000002080 0.000000772 -0.000000135 6 6 0.000000454 -0.000000411 0.000001093 7 6 -0.000000693 0.000000271 -0.000001064 8 6 -0.000000331 -0.000000660 -0.000000172 9 6 0.000000725 0.000000569 0.000000275 10 6 -0.000001143 -0.000001058 -0.000000052 11 1 -0.000000550 0.000000454 -0.000000252 12 1 -0.000000330 -0.000000065 0.000000036 13 1 -0.000000067 0.000000234 0.000000011 14 1 0.000000086 -0.000000001 -0.000000003 15 1 0.000000100 0.000000070 0.000000042 16 1 0.000000144 -0.000001188 -0.000000408 17 1 -0.000000694 -0.000000905 0.000000070 18 8 0.000004154 -0.000002301 0.000000794 19 1 0.000000675 -0.000000059 -0.000000027 20 1 0.000001717 -0.000001846 -0.000000461 21 1 -0.000001399 -0.000002202 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005798 RMS 0.000001564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004455 RMS 0.000001043 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 --- 0.00108 0.00173 0.00385 0.00808 0.01456 Eigenvalues --- 0.01531 0.01874 0.02030 0.02066 0.02202 Eigenvalues --- 0.02279 0.02304 0.02529 0.02650 0.03026 Eigenvalues --- 0.03476 0.05990 0.06066 0.11159 0.11483 Eigenvalues --- 0.11948 0.12223 0.12697 0.13008 0.13164 Eigenvalues --- 0.13217 0.13452 0.13866 0.17161 0.18550 Eigenvalues --- 0.19308 0.19604 0.20126 0.21842 0.22217 Eigenvalues --- 0.23224 0.32173 0.33964 0.35164 0.35254 Eigenvalues --- 0.35624 0.35884 0.36533 0.36580 0.36764 Eigenvalues --- 0.36827 0.36887 0.37041 0.37446 0.37682 Eigenvalues --- 0.42742 0.43397 0.48083 0.48473 0.51992 Eigenvalues --- 0.60074 0.80366 Angle between quadratic step and forces= 66.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047054 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85759 0.00000 0.00000 0.00000 0.00000 2.85759 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.06966 0.00000 0.00000 -0.00002 -0.00002 2.06964 R4 2.06964 0.00000 0.00000 0.00001 0.00001 2.06966 R5 2.80694 0.00000 0.00000 0.00000 0.00000 2.80694 R6 2.32943 0.00000 0.00000 -0.00001 -0.00001 2.32943 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R9 2.76404 0.00000 0.00000 0.00000 0.00000 2.76405 R10 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R11 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R12 2.65781 0.00000 0.00000 0.00000 0.00000 2.65780 R13 2.63441 0.00000 0.00000 0.00000 0.00000 2.63440 R14 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R15 2.63875 0.00000 0.00000 0.00000 0.00000 2.63875 R16 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R17 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R18 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R19 2.63200 0.00000 0.00000 0.00000 0.00000 2.63200 R20 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R21 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 A1 1.91143 0.00000 0.00000 0.00001 0.00001 1.91143 A2 1.92351 0.00000 0.00000 0.00011 0.00011 1.92362 A3 1.92408 0.00000 0.00000 -0.00012 -0.00012 1.92396 A4 1.91527 0.00000 0.00000 0.00007 0.00007 1.91534 A5 1.91516 0.00000 0.00000 -0.00007 -0.00007 1.91509 A6 1.87411 0.00000 0.00000 0.00000 0.00000 1.87411 A7 2.03098 0.00000 0.00000 -0.00001 -0.00001 2.03096 A8 2.12233 0.00000 0.00000 0.00002 0.00002 2.12235 A9 2.12988 0.00000 0.00000 -0.00001 -0.00001 2.12987 A10 2.10098 0.00000 0.00000 -0.00001 -0.00001 2.10097 A11 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 A12 2.12424 0.00000 0.00000 0.00001 0.00001 2.12424 A13 2.21094 0.00000 0.00000 -0.00002 -0.00002 2.21092 A14 2.02876 0.00000 0.00000 0.00001 0.00001 2.02876 A15 2.04326 0.00000 0.00000 0.00001 0.00001 2.04327 A16 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 A17 2.14031 0.00000 0.00000 -0.00001 -0.00001 2.14030 A18 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A19 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A20 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A21 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A22 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A23 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A24 2.09643 0.00000 0.00000 0.00000 0.00000 2.09642 A25 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A26 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A27 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A28 2.10062 0.00000 0.00000 0.00000 0.00000 2.10061 A29 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A30 2.08894 0.00000 0.00000 0.00000 0.00000 2.08895 A31 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A32 2.09207 0.00000 0.00000 0.00000 0.00000 2.09206 A33 2.08743 0.00000 0.00000 0.00001 0.00001 2.08744 D1 -3.14158 0.00000 0.00000 0.00127 0.00127 -3.14031 D2 -0.00195 0.00000 0.00000 0.00142 0.00142 -0.00054 D3 -1.03297 0.00000 0.00000 0.00144 0.00144 -1.03153 D4 2.10666 0.00000 0.00000 0.00158 0.00158 2.10824 D5 1.03276 0.00000 0.00000 0.00143 0.00143 1.03419 D6 -2.11080 0.00000 0.00000 0.00158 0.00158 -2.10922 D7 3.13800 0.00000 0.00000 0.00012 0.00012 3.13812 D8 0.01092 0.00000 0.00000 0.00010 0.00010 0.01102 D9 -0.00162 0.00000 0.00000 -0.00003 -0.00003 -0.00164 D10 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12874 D11 3.14053 0.00000 0.00000 -0.00002 -0.00002 3.14052 D12 -0.02504 0.00000 0.00000 0.00000 0.00000 -0.02504 D13 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D14 3.10147 0.00000 0.00000 0.00002 0.00002 3.10150 D15 2.81724 0.00000 0.00000 -0.00004 -0.00004 2.81720 D16 -0.32550 0.00000 0.00000 -0.00006 -0.00006 -0.32556 D17 -0.30020 0.00000 0.00000 -0.00005 -0.00005 -0.30025 D18 2.84026 0.00000 0.00000 -0.00008 -0.00008 2.84018 D19 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D20 0.01102 0.00000 0.00000 -0.00002 -0.00002 0.01101 D21 0.02106 0.00000 0.00000 0.00002 0.00002 0.02108 D22 -3.12948 0.00000 0.00000 0.00000 0.00000 -3.12947 D23 3.12361 0.00000 0.00000 0.00000 0.00000 3.12361 D24 -0.04368 0.00000 0.00000 0.00002 0.00002 -0.04365 D25 -0.01912 0.00000 0.00000 -0.00002 -0.00002 -0.01915 D26 3.09678 0.00000 0.00000 0.00000 0.00000 3.09678 D27 -0.00938 0.00000 0.00000 -0.00002 -0.00002 -0.00940 D28 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D31 -0.00458 0.00000 0.00000 0.00001 0.00001 -0.00456 D32 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D33 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D34 0.00225 0.00000 0.00000 -0.00002 -0.00002 0.00224 D35 0.00646 0.00000 0.00000 -0.00002 -0.00002 0.00644 D36 -3.12404 0.00000 0.00000 0.00000 0.00000 -3.12404 D37 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D38 0.00722 0.00000 0.00000 0.00002 0.00002 0.00724 D39 0.00559 0.00000 0.00000 0.00002 0.00002 0.00561 D40 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D41 3.13611 0.00000 0.00000 0.00000 0.00000 3.13612 D42 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02012 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-7.243343D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,18) 1.2327 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3489 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4627 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4055 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4065 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R16 R(7,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0873 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3928 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.5166 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.209 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2418 -DE/DX = 0.0 ! ! A4 A(19,1,20) 109.7369 -DE/DX = 0.0 ! ! A5 A(19,1,21) 109.7307 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.3786 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3665 -DE/DX = 0.0 ! ! A8 A(1,2,18) 121.6004 -DE/DX = 0.0 ! ! A9 A(3,2,18) 122.0331 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.377 -DE/DX = 0.0 ! ! A11 A(2,3,17) 117.9076 -DE/DX = 0.0 ! ! A12 A(4,3,17) 121.7099 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.6772 -DE/DX = 0.0 ! ! A14 A(3,4,16) 116.2392 -DE/DX = 0.0 ! ! A15 A(5,4,16) 117.0702 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7876 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.631 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.5814 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8265 -DE/DX = 0.0 ! ! A20 A(5,6,15) 119.1757 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.9958 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0536 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8297 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.1164 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6551 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2022 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.1401 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.3564 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.9529 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.6877 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.516 -DE/DX = 0.0 ! ! A32 A(5,10,11) 119.8667 -DE/DX = 0.0 ! ! A33 A(9,10,11) 119.601 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9993 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -0.1119 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.1846 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 120.7028 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 59.1728 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -120.9398 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7943 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) 0.6258 -DE/DX = 0.0 ! ! D9 D(18,2,3,4) -0.0926 -DE/DX = 0.0 ! ! D10 D(18,2,3,17) -179.2611 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9392 -DE/DX = 0.0 ! ! D12 D(2,3,4,16) -1.435 -DE/DX = 0.0 ! ! D13 D(17,3,4,5) -0.9246 -DE/DX = 0.0 ! ! D14 D(17,3,4,16) 177.7013 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 161.4157 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -18.6496 -DE/DX = 0.0 ! ! D17 D(16,4,5,6) -17.2001 -DE/DX = 0.0 ! ! D18 D(16,4,5,10) 162.7346 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -178.856 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 0.6317 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) 1.2066 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) -179.3057 -DE/DX = 0.0 ! ! D23 D(4,5,10,9) 178.9694 -DE/DX = 0.0 ! ! D24 D(4,5,10,11) -2.5025 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) -1.0957 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 177.4323 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.5377 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) 179.6628 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) 179.9789 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) 0.1794 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2621 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) -179.6698 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) 179.5368 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.1291 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 0.3699 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) -178.9942 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 179.7779 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) 0.4139 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) 0.3204 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -178.2115 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) 179.6861 -DE/DX = 0.0 ! ! D42 D(12,9,10,11) 1.1542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RMP2-FC\6-31G(d)\C10H10O1\ZDANOVSKAIA\16-Jan -2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31 G(d) Freq\\trans Benzylideneacetone\\0,1\C,0.0221165745,0.0820519442,0 .0056916267\C,0.0055533416,-0.0597421222,1.5111069376\C,1.3246411869,- 0.0146370689,2.1924959163\C,1.4035876678,-0.1290861873,3.5342591754\C, 2.6221069146,-0.1048172086,4.342973467\C,2.5157188492,0.1582346004,5.7 195044656\C,3.6515076025,0.2149032155,6.5258516572\C,4.9144871307,-0.0 01885444,5.971125767\C,5.0319052008,-0.2809503838,4.6060313103\C,3.898 267676,-0.3357029104,3.7987238984\H,4.0009127163,-0.582520673,2.744465 6488\H,6.0116234818,-0.4667445586,4.1721155508\H,5.8014811637,0.036440 743,6.598796367\H,3.5508616122,0.4250417903,7.587961073\H,1.5314839181 ,0.3270606513,6.1530409816\H,0.4561960637,-0.2287889314,4.0665412682\H ,2.2112332251,0.1263778,1.5772494616\O,-1.0480153142,-0.2026432542,2.1 348677719\H,-0.9981990494,0.0336184107,-0.3760315766\H,0.4788173691,1. 0357782253,-0.2794868023\H,0.623185597,-0.7157303634,-0.4434614661\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-459.3577394\MP2=-460.7985148\RMSD =1.573e-09\RMSF=1.564e-06\ZeroPoint=0.1722726\Thermal=0.1827433\Dipole =1.1641083,0.1187066,-0.1398953\DipoleDeriv=-0.0196891,-0.0065773,-0.0 14928,0.0056609,0.0510409,0.0538008,-0.0367366,0.0443149,-0.4504433,1. 3020428,0.0339213,0.732677,0.0318162,0.1777974,-0.0773499,0.4888645,-0 .0726332,1.3996718,-0.4585251,0.0280897,-0.505343,0.0187681,-0.1728233 ,-0.0116278,-0.7084677,-0.0211581,-0.6719135,0.3666392,0.0131998,0.233 8993,0.0513245,-0.0756405,0.0346943,0.2539802,-0.0140932,0.27707,-0.11 828,-0.0004229,-0.0078525,-0.0383944,0.0286422,-0.0538946,0.0390909,-0 .0096027,-0.0160854,-0.0046425,-0.0255461,-0.1733023,-0.0449969,-0.129 5748,0.0055437,-0.0069746,0.0177981,-0.0268645,-0.1106482,-0.0044196,- 0.0362662,0.0141698,-0.1049801,0.0718994,-0.0066174,0.0495066,0.150062 7,0.0094938,0.003621,0.0565805,0.0058151,-0.1207036,0.0169252,0.090556 5,0.0123195,-0.0200064,0.0980178,-0.0380432,-0.1009568,-0.0585978,-0.1 059287,0.0066071,-0.1423347,0.0230766,-0.0916579,-0.0631655,-0.003669, 0.0292358,0.0163861,-0.1134744,0.0649919,-0.0909168,0.0572708,-0.03732 43,0.0845345,0.0021242,0.0004188,0.0007645,0.1087026,-0.0459079,0.0121 918,-0.0436419,-0.0706957,-0.0756461,0.0290257,0.034768,0.030835,0.116 8424,-0.025306,0.0598984,-0.0223352,0.0443002,-0.0392141,0.0004506,-0. 0808046,-0.0006077,0.1255215,-0.0145754,-0.0781761,-0.0148001,0.017835 ,0.0640728,0.0086248,0.0107259,0.0051627,0.1179339,-0.0413419,-0.00406 86,-0.0396149,-0.0950081,-0.0589517,0.0239092,0.0537164,0.0208785,0.12 03262,-0.0179855,0.0366357,-0.0182538,0.0670763,0.0043773,-0.0101409,0 .0279563,0.0150544,0.1212782,0.0169794,0.050584,0.0045913,0.0461648,-0 .0492208,-0.0199391,0.0467236,-0.0211983,0.1234468,0.0107945,0.0601446 ,0.0181287,0.03382,-0.9409178,-0.0393147,-0.2388222,-0.0530156,-0.3089 143,0.0168942,-0.0013038,0.0355603,-0.6597113,-0.0561763,-0.0038556,-0 .0847957,-0.0075065,0.0791254,-0.0007648,-0.0309129,0.0024911,0.023147 9,0.0451592,-0.0738152,-0.0025798,-0.0628085,-0.0356328,0.0326853,-0.0 01185,0.001531,0.0423328,0.0207398,0.0827772,0.0189492,0.0704897,-0.00 29852,-0.0430621,0.0157477,-0.0104556,0.0382289\Polar=135.1425811,-2.9 023716,44.2350458,33.0074794,6.2402359,140.5860991\PG=C01 [X(C10H10O1) ]\NImag=0\\0.63916434,0.00523163,0.55983980,0.01347431,0.00711800,0.49 731225,-0.09567275,0.00111724,-0.02010028,0.81472799,0.00146775,-0.089 53103,0.00935872,0.06444140,0.22478027,-0.02302982,0.00928517,-0.20710 078,-0.16531436,-0.05431274,0.65466808,0.00331542,-0.00070450,-0.00209 442,-0.18084599,-0.00281971,-0.06675671,0.61363551,0.00188377,0.015389 40,0.00280700,-0.00486384,-0.07072749,0.00118741,0.04737024,0.11371217 ,-0.03042984,0.00072386,-0.01691141,-0.04065001,0.00300132,-0.14063656 ,-0.05057008,-0.07398115,0.83246941,-0.00641504,-0.00050860,-0.0012524 4,-0.00568283,0.00327715,-0.03617307,-0.11467121,-0.00260015,-0.001795 90,0.63823351,-0.00007109,0.00078026,-0.00012629,0.00083254,0.00246629 ,-0.00085469,-0.00312219,-0.05091962,0.04069002,0.02916513,0.13543126, -0.00269919,-0.00055211,0.00189181,-0.02711871,0.00034114,-0.02036936, -0.00264837,0.04215920,-0.50175541,-0.00876990,-0.04919353,0.83089389, 0.00109974,0.00040311,0.00004969,0.00328287,-0.00180288,0.00284762,0.0 0059983,-0.00137391,-0.01772014,-0.22457754,-0.00120751,-0.05999350,0. 69211375,0.00014871,-0.00146588,-0.00015221,-0.00062796,0.01084024,0.0 0200504,0.00158760,0.00581914,-0.00011553,-0.00298175,-0.04988576,-0.0 0207475,-0.05272262,0.12898339,-0.00130377,-0.00010943,-0.00042600,0.0 0768344,0.00164541,-0.00561638,-0.03616204,-0.00003059,-0.02573714,-0. 07835228,-0.00661953,-0.14402372,-0.00703454,0.09736734,0.67914213,-0. 00064422,-0.00023510,-0.00030722,0.00272811,0.00136203,-0.00014880,-0. 00639951,0.00021631,-0.00206987,0.00306707,-0.00576015,-0.03471209,-0. 12229292,0.01326937,0.04513663,0.75444517,0.00009132,-0.00019258,-0.00 003437,-0.00010324,0.00073726,0.00012023,0.00084777,0.00188126,0.00040 074,-0.00001080,-0.00317249,-0.00163661,0.00453450,-0.04169579,-0.0583 9691,-0.05634038,0.11504594,-0.00019555,-0.00015016,0.00010784,-0.0024 3429,0.00068055,-0.00078098,0.00224230,-0.00059318,0.00642160,-0.01123 492,-0.00217476,-0.03205178,0.00414908,-0.05659368,-0.32583566,0.00503 308,0.11153697,0.68085431,0.00008189,0.00017017,-0.00006814,0.00092200 ,-0.00082742,0.00036073,-0.00128011,0.00010878,-0.00175394,0.00293203, 0.00098878,0.00400318,0.02826965,-0.01325144,-0.05123271,-0.28807760,0 .00512313,-0.09290041,0.70615041,-0.00009959,0.00014029,0.00005575,0.0 0001188,-0.00077262,-0.00057416,-0.00057247,-0.00025653,-0.00000019,0. 00051401,0.00813801,-0.00268253,-0.00837723,-0.01253855,0.00196671,-0. 00444962,-0.03098334,-0.02699829,-0.05286441,0.11767913,-0.00016442,-0 .00010715,0.00000745,0.00079818,0.00048302,-0.00060203,-0.00230234,0.0 0017645,-0.00122202,0.00413281,-0.00286204,-0.00350855,-0.02455555,-0. 00153113,-0.03212945,-0.14160323,-0.02218178,-0.20551431,0.00509478,0. 12359875,0.74025245,-0.00001529,-0.00001875,-0.00006708,-0.00013992,0. 00018246,0.00062935,0.00085742,-0.00013770,0.00084003,-0.00134746,0.00 019896,-0.00096481,-0.01447700,0.00581886,0.02307396,-0.05204025,-0.00 122971,-0.02461884,-0.32228080,0.04700506,0.11027788,0.74071345,-0.000 00166,-0.00001405,-0.00000360,-0.00003808,0.00011342,0.00006565,-0.000 21536,0.00014796,0.00006161,-0.00031585,-0.00225983,-0.00053641,0.0074 0678,0.00733206,-0.00927080,0.00445023,-0.01205552,0.01425640,0.037528 72,-0.03709025,-0.03529745,-0.05159464,0.11614112,-0.00004561,0.000082 09,-0.00002410,-0.00003986,-0.00055419,0.00022699,-0.00097993,0.000353 64,0.00073026,-0.00088747,0.00005670,-0.00312093,0.02467657,-0.0088559 8,-0.02937488,0.00525404,0.01131772,0.04712385,0.05994886,-0.03042588, -0.16189547,0.03785687,0.11420953,0.70003532,0.00002865,-0.00004452,-0 .00000938,0.00051369,0.00026900,-0.00023837,0.00038872,-0.00056392,-0. 00091491,-0.00004642,0.00163466,0.00709773,-0.05142904,0.00354394,0.00 162558,-0.00939523,-0.00195261,-0.01650003,0.01647752,0.00366047,0.033 77706,-0.12731528,0.01837787,0.04311005,0.74875521,-0.00000098,-0.0000 3442,-0.00004790,0.00037295,0.00011368,0.00024848,-0.00090507,-0.00046 996,-0.00046367,0.00203698,0.00809395,-0.00274527,-0.00147738,-0.01277 764,0.01197750,-0.00208888,0.00825079,-0.00796442,0.00930390,-0.015317 50,-0.00384114,0.00852900,-0.04123294,-0.06707116,-0.06489399,0.120051 87,0.00005534,-0.00003274,-0.00009386,0.00089228,0.00054727,0.00072200 ,0.00071943,-0.00021079,-0.00230613,0.00646225,-0.00201839,0.00219993, -0.02678203,0.01314193,0.04358091,-0.01864061,-0.00831472,-0.03735626, 0.06249136,-0.00597812,-0.01669657,-0.00698587,-0.06178013,-0.34773008 ,-0.00525329,0.12205354,0.69281896,-0.00007075,0.00003115,0.00010466,- 0.00193604,-0.00074433,0.00093040,0.00090943,0.00116190,0.00713428,-0. 03631283,0.00226035,-0.00251477,-0.28655052,0.04020472,0.06300103,0.01 392006,0.00840255,0.05389048,-0.04589748,0.00455900,-0.00440689,0.0311 0798,-0.01561102,-0.05266096,-0.29057496,0.00711070,-0.09507810,0.6953 9070,0.00000895,0.00005032,-0.00001236,-0.00031172,-0.00008004,-0.0004 8369,0.00044815,0.00097337,0.00122669,-0.00101225,-0.00360255,0.001104 04,0.04691425,-0.04022014,-0.02982847,0.00470520,-0.01422560,-0.004504 32,0.00357180,0.00925490,-0.00150961,-0.00875707,-0.01372473,-0.000176 30,-0.00337800,-0.02970293,-0.02767484,-0.05700467,0.12102920,-0.00004 660,0.00015098,-0.00023455,0.00206575,-0.00083193,0.00130783,-0.003841 93,-0.00042937,-0.00119665,-0.01667399,0.00462194,0.01456466,0.0979831 7,-0.03294591,-0.15490088,0.03236061,-0.00367973,-0.01683105,-0.005130 98,-0.00175897,-0.00086005,-0.02316820,-0.00162234,-0.03423240,-0.1446 9855,-0.02329513,-0.20593314,0.02620074,0.13356129,0.72879411,0.000047 89,0.00004525,0.00005908,-0.00041578,-0.00027646,-0.00054142,-0.000739 73,-0.00002405,0.00001641,0.00183901,-0.00007338,0.00050297,0.00160981 ,0.00501882,0.02911283,-0.00526432,0.00207436,0.00150202,-0.00177237,- 0.00025575,-0.00014095,-0.00404040,0.00105362,-0.00310313,0.00613467,- 0.00702553,-0.02711492,-0.06162618,0.00981896,0.02622554,0.06339036,-0 .00002212,0.00005752,0.00000595,0.00008288,-0.00026724,0.00020218,0.00 089167,-0.00017831,-0.00092002,-0.00011330,-0.00218459,0.00193565,-0.0 0233694,-0.00354647,-0.00486762,0.00160257,0.00769756,-0.00120703,-0.0 0019548,-0.00183493,0.00047595,0.00075919,0.00937755,-0.00166183,0.000 55565,-0.00243601,0.00103973,0.00988619,-0.04360462,-0.07145728,-0.010 97258,0.03969244,0.00002035,-0.00001547,0.00002427,0.00002830,0.000095 77,0.00036524,-0.00063052,0.00046407,-0.00043700,-0.00069512,0.0005730 8,-0.00056098,-0.00056571,-0.00092391,-0.00878038,0.00228641,-0.001771 64,0.00150502,-0.00046066,0.00055447,0.00064887,-0.00354766,-0.0018518 1,0.00012186,0.00533187,-0.00227831,-0.01297122,0.02552953,-0.07066018 ,-0.32719357,-0.02581211,0.07497146,0.34769582,-0.00003491,0.00000591, -0.00006366,0.00024800,-0.00002053,0.00022387,-0.00022784,-0.00003930, -0.00004527,-0.00066818,0.00023090,0.00107501,-0.00220424,0.00037652,- 0.00419909,0.00038310,-0.00038431,-0.00107140,0.00168177,0.00073963,-0 .00008980,0.00211484,-0.00091906,-0.00229223,-0.29440852,0.04732010,0. 10336449,-0.01768791,0.00428090,0.01311819,0.00085503,-0.00042782,0.00 003481,0.30958263,0.00000043,0.00000430,0.00000546,0.00001864,-0.00001 686,-0.00001973,0.00002492,-0.00000177,0.00002998,0.00004644,0.0003085 5,0.00016194,0.00006582,0.00959255,-0.00188783,-0.00049934,-0.00180527 ,0.00000353,0.00072354,0.00850032,-0.00281450,0.00535720,-0.00341473,- 0.00030058,0.04736890,-0.03819288,-0.02664178,-0.00201638,-0.00262795, 0.00160289,-0.00031831,-0.00282032,0.00082771,-0.05075343,0.03423158,- 0.00000620,-0.00000405,-0.00000405,-0.00002484,0.00001186,-0.00000420, 0.00003306,-0.00005018,0.00003011,-0.00073919,0.00012725,0.00078510,-0 .00356736,-0.00209873,-0.00154640,-0.00100651,0.00031072,-0.00141275,- 0.00073445,-0.00291344,-0.00552679,0.02986945,-0.00379728,-0.00734511, 0.10350939,-0.02625763,-0.10484497,-0.01917875,0.00502099,0.01067832,0 .00018915,0.00069238,0.00075761,-0.10979938,0.02817363,0.10819661,-0.0 0001496,-0.00000216,-0.00002735,0.00003670,0.00000663,0.00008562,0.000 01843,0.00000064,0.00004197,-0.00007759,-0.00013829,-0.00016939,0.0000 7885,0.00010024,0.00135173,-0.00384991,0.00180608,0.00329928,-0.017262 00,-0.00222961,-0.01898673,-0.25292056,-0.00548316,-0.13692920,0.00665 258,0.00013393,0.00528149,0.00126620,0.00093357,0.00109789,0.00024602, 0.00005623,0.00031607,0.00073021,-0.00035132,-0.00011508,0.26519933,0. 00000297,0.00000629,0.00000127,0.00000916,-0.00007737,0.00000891,0.000 12057,0.00007119,-0.00006026,0.00010729,-0.00109013,0.00046919,-0.0000 6930,-0.00226679,-0.00014191,0.00169860,0.00909144,-0.00201604,0.00369 020,-0.00233227,0.00439621,-0.00531362,-0.02919006,-0.01187010,-0.0060 9845,-0.00283879,-0.00252852,0.00119644,0.00863116,-0.00282088,-0.0003 3940,0.00001807,-0.00025513,-0.00031167,-0.00251705,0.00070455,0.00558 136,0.02481543,-0.00001176,-0.00000319,-0.00001907,0.00004097,0.000006 99,0.00009395,-0.00002944,0.00004193,0.00001296,-0.00020061,0.00022058 ,-0.00010182,0.00144281,0.00008138,-0.00086368,0.00286554,-0.00200273, -0.00018015,0.01346432,0.00137580,0.01122228,-0.13700052,-0.01196116,- 0.15584913,-0.02705933,0.00075794,-0.01234149,0.00153835,-0.00295953,- 0.00500423,-0.00144810,-0.00003403,-0.00075767,0.00020383,0.00068368,0 .00079314,0.14570140,0.01318707,0.16181002,-0.00005641,-0.00001532,-0. 00002313,0.00017606,0.00008928,-0.00005743,-0.00052896,-0.00001034,-0. 00015805,0.00068444,-0.00033371,-0.00129574,-0.00410187,0.00080324,-0. 00274629,0.00654956,-0.00621568,-0.02725569,-0.06255560,0.00796813,0.0 2569687,0.00214126,0.00516425,0.02993175,-0.00526228,0.00165341,0.0016 6151,-0.00189334,-0.00016360,-0.00023915,0.00022900,-0.00010956,0.0000 1783,0.00004754,0.00036319,0.00168009,0.00088742,-0.00036140,-0.000168 20,0.06288251,-0.00000941,0.00001341,-0.00000535,0.00000460,-0.0000129 6,0.00000546,-0.00004274,-0.00017483,-0.00001453,0.00006860,0.00033618 ,-0.00009083,0.00071713,0.00920860,-0.00165733,0.00034769,-0.00299807, 0.00063996,0.00778446,-0.04021975,-0.06043149,-0.00087532,-0.00331507, -0.00342715,0.00165873,0.00887060,-0.00176649,-0.00021173,-0.00167491, 0.00054461,-0.00013771,-0.00120282,0.00026364,-0.00001714,0.00011636,- 0.00022870,-0.00030905,-0.00266658,0.00067351,-0.00859380,0.03647923,- 0.00005829,-0.00000809,-0.00004917,0.00033524,0.00004897,0.00012674,-0 .00048188,0.00002157,-0.00016103,0.00061717,-0.00023065,-0.00079955,-0 .00351797,-0.00141534,0.00064606,0.00514867,-0.00231876,-0.01278428,0. 02575753,-0.06050927,-0.33541051,-0.00234758,-0.00064684,-0.00725616,0 .00226043,-0.00175099,0.00125705,-0.00026819,0.00051731,0.00077997,0.0 0004143,0.00021628,-0.00009925,-0.00017455,-0.00010669,-0.00046805,0.0 0014403,0.00064913,0.00067750,-0.02728966,0.06486722,0.35289525,0.0000 1869,-0.00000553,0.00002150,-0.00001058,0.00004125,0.00003854,0.000281 67,-0.00002282,-0.00003532,0.00115325,-0.00051149,-0.00144914,-0.00015 190,-0.00045258,-0.00165833,-0.29296219,0.04268460,0.10286701,-0.01727 828,0.00402660,0.01311948,-0.00244670,0.00025910,-0.00403102,0.0002859 8,-0.00035883,-0.00107359,0.00171168,0.00032834,-0.00003588,0.00001407 ,0.00009598,-0.00020235,-0.00002314,-0.00007612,0.00011346,-0.00102213 ,0.00019330,0.00076636,0.00084107,-0.00034052,-0.00000711,0.30925745,0 .00000617,-0.00002136,0.00001315,0.00002908,0.00014599,0.00009118,-0.0 0006052,0.00006177,0.00024449,0.00035631,-0.00246849,0.00103021,0.0055 1309,-0.00346124,-0.00135473,0.04265055,-0.03499157,-0.02401640,-0.002 63432,-0.00228314,0.00154590,0.00030813,0.00912101,-0.00185073,-0.0002 8576,-0.00182797,0.00025792,0.00074729,0.00736229,-0.00263789,0.000295 71,0.00053809,-0.00013439,-0.00010965,-0.00114319,0.00023746,-0.000121 38,0.00013499,0.00001348,-0.00022996,-0.00272885,0.00067588,-0.0458578 5,0.03135083,-0.00001262,-0.00000196,0.00005721,0.00000282,0.00002098, -0.00023897,-0.00051972,-0.00007734,0.00017291,0.00261788,0.00077065,0 .00097943,0.02893661,-0.00325140,-0.00876795,0.10221484,-0.02379085,-0 .10413095,-0.01922567,0.00440246,0.01078145,-0.00357028,-0.00178871,-0 .00145292,-0.00096515,0.00023818,-0.00137895,-0.00069320,-0.00270834,- 0.00553069,0.00166649,-0.00032219,-0.00050168,0.00011115,0.00023660,0. 00014952,-0.00105034,0.00016603,0.00050328,0.00023336,0.00061808,0.000 71592,-0.10867067,0.02584299,0.10869624,-0.00015597,-0.00010446,0.0003 7324,-0.00032958,0.00037773,-0.00030180,0.00465341,0.00002726,-0.00072 923,-0.26664988,-0.02414338,0.12164524,-0.01967796,-0.00126662,0.01235 170,0.00095166,0.00064839,0.00209662,0.00018973,0.00027029,-0.00038536 ,0.00023627,-0.00006113,0.00011436,-0.00072549,0.00049770,0.00080040,- 0.00168149,-0.00104160,-0.00355960,0.00012709,-0.00009243,0.00010112,- 0.00025783,0.00002569,-0.00023106,0.00005501,-0.00007381,-0.00004635,0 .00001256,-0.00001561,-0.00001739,0.00032379,-0.00057678,-0.00113059,0 .28401037,-0.00009292,0.00091542,0.00011142,-0.00036178,-0.00765195,-0 .00072611,-0.00228156,0.00559940,0.00393061,-0.02478496,-0.04409475,0. 01094361,0.00228039,0.00268329,0.00161716,-0.00026119,-0.00029588,-0.0 0014231,0.00007506,-0.00021737,0.00001475,0.00012791,0.00009863,-0.000 36606,0.00036988,-0.00008619,0.00077305,-0.00030893,0.00238899,-0.0004 7228,-0.00006832,0.00002236,0.00004668,-0.00001179,-0.00025010,0.00004 667,0.00000237,0.00003651,-0.00002347,0.00000312,-0.00001310,0.0000093 8,-0.00000463,0.00016550,-0.00020672,0.02582277,0.03002203,-0.00047984 ,-0.00002265,0.00048326,0.00359741,-0.00015252,-0.00130183,0.03092798, 0.00388244,-0.01653952,0.11847688,0.01308768,-0.12534355,-0.01708318,- 0.00166743,0.00946724,-0.00162827,0.00058048,0.00141148,0.00018353,-0. 00019212,0.00002164,0.00006291,-0.00008311,-0.00003044,-0.00058107,0.0 0042531,0.00073054,-0.00264362,-0.00028145,-0.00260443,-0.00003279,-0. 00005122,0.00014084,-0.00022234,0.00004364,-0.00015577,0.00003294,0.00 004380,-0.00002922,0.00002982,0.00000538,-0.00001561,0.00026741,-0.000 06574,-0.00043853,-0.12830030,-0.01654845,0.13682782,0.00111345,0.0000 4485,-0.00023728,-0.01198429,-0.00270899,0.02191819,-0.24991719,-0.032 98143,0.13048371,0.00587709,0.00085410,-0.00430722,-0.00034182,0.00052 152,0.00062009,0.00006152,-0.00002092,-0.00016171,0.00014349,0.0000498 4,0.00020363,-0.00026027,0.00000128,0.00003772,0.00013906,-0.00008424, -0.00028402,-0.00048522,0.00029779,-0.00060542,-0.00114118,0.00063025, -0.00151276,-0.00000028,0.00002603,-0.00000169,-0.00000968,-0.00000951 ,-0.00000959,0.00002176,-0.00001559,0.00001536,0.00000641,-0.00002286, 0.00004984,0.00022342,-0.00078677,-0.00129481,0.26380839,0.00007540,0. 00028604,0.00005827,0.00028822,-0.00118065,0.00081032,-0.03297199,-0.0 3907117,0.02450915,-0.00380316,0.00337006,-0.00021020,0.00143492,-0.00 549876,-0.00003131,-0.00046855,-0.00024238,-0.00071326,0.00059373,0.00 002898,-0.00002846,-0.00032940,-0.00002148,0.00039451,-0.00011569,-0.0 0037056,-0.00068183,0.00015258,-0.00022636,0.00133801,0.00110277,0.000 62281,0.00016015,0.00004045,0.00003964,0.00002377,0.00001209,0.0001515 8,-0.00005544,-0.00000203,-0.00000418,-0.00001274,0.00001166,0.0001171 0,-0.00015635,-0.00036652,0.01079113,0.00128494,0.03467492,0.02889348, -0.00015612,0.00006754,-0.00038327,-0.01173332,-0.00232274,0.01063365, 0.12999314,0.02363306,-0.14895130,0.03010017,0.00393665,-0.01389390,0. 00052883,-0.00055415,0.00168558,-0.00014913,-0.00021116,-0.00011505,0. 00007736,0.00000341,0.00012618,-0.00002765,0.00006825,0.00022529,-0.00 053331,-0.00004762,0.00020162,0.00024981,-0.00056898,-0.00071415,-0.00 116095,0.00096140,0.00005609,-0.00002629,-0.00000703,-0.00003471,-0.00 001052,0.00005966,0.00006435,-0.00000311,0.00001445,0.00000467,-0.0000 8314,0.00008995,0.00018891,-0.00129585,0.00147805,-0.00510230,-0.14061 607,-0.02656461,0.15694326,-0.00407264,-0.00436346,0.02226356,-0.52218 523,-0.06118285,0.26023055,-0.06976037,-0.00804123,0.01043581,0.002038 48,-0.00074653,0.01091908,-0.00111147,-0.00008729,-0.00116111,-0.00111 674,0.00006703,0.00119714,-0.00041533,0.00002391,-0.00047184,0.0001284 2,-0.00000610,0.00002242,-0.00018707,-0.00009680,-0.00046373,0.0003044 8,0.00036315,-0.00094703,0.00050499,-0.00031650,-0.00023757,-0.0001169 5,-0.00000753,0.00001203,-0.00001234,-0.00002421,-0.00005036,-0.000073 11,-0.00001284,-0.00015171,0.00000368,-0.00000892,-0.00000659,-0.00131 380,0.00023484,-0.00127049,-0.00726824,-0.00038985,-0.00490291,0.60157 217,-0.00680626,0.02303173,0.00677372,-0.06003824,-0.07274075,0.039552 06,-0.00729653,0.01549515,0.00003270,0.00038755,0.00048386,0.00147913, 0.00005362,-0.00094935,-0.00035796,-0.00018076,-0.00000802,-0.00005901 ,0.00011561,0.00006707,-0.00007220,-0.00004175,-0.00000519,0.00015437, -0.00011907,-0.00013242,-0.00019962,0.00018969,-0.00000125,0.00014252, 0.00009596,0.00008851,-0.00006351,-0.00000058,-0.00000169,0.00000097,0 .00000254,0.00003170,-0.00000566,-0.00000763,-0.00001492,-0.00000625,- 0.00000655,-0.00006039,0.00000206,0.00009095,0.00000557,-0.00024075,-0 .00065235,0.00280718,-0.00000178,0.07418721,0.03460347,0.04870998,0.00 877550,-0.02921041,0.24987144,0.03886595,-0.26470232,0.00262864,-0.000 26027,0.02262245,-0.00376407,0.00015614,-0.00640768,0.00025791,-0.0004 2013,0.00397724,0.00014299,0.00004890,-0.00050078,0.00015122,0.0000936 3,0.00035395,-0.00031821,-0.00001913,-0.00014656,0.00009411,0.00006099 ,0.00013262,-0.00120122,-0.00003698,-0.00069084,0.00004332,0.00001184, -0.00002695,-0.00012379,0.00000903,-0.00003753,-0.00006032,0.00000399, -0.00003391,0.00000513,-0.00001026,-0.00004200,0.00004321,0.00001095,0 .00018486,-0.00178647,-0.00049139,0.00209413,-0.00316673,-0.00000180,- 0.00058839,-0.29624010,-0.04751048,0.27929272,-0.30602562,-0.01193224, -0.09502004,-0.00008512,-0.00013924,0.00228427,0.00026150,-0.00014395, -0.00044912,0.00024255,0.00001884,0.00022418,0.00002979,0.00001086,-0. 00004857,-0.00005767,-0.00000848,0.00001596,-0.00000617,0.00000191,-0. 00000903,-0.00000667,0.00000197,0.00000635,-0.00000483,-0.00000984,-0. 00003298,0.00001564,0.00002131,-0.00000819,0.00001526,-0.00000861,-0.0 0000552,-0.00000522,-0.00000057,0.00000231,-0.00000328,-0.00000079,-0. 00000443,-0.00000299,-0.00000145,-0.00000814,0.00000202,0.00000287,0.0 0000579,-0.00000127,0.00000799,-0.00008003,0.00041914,0.00003727,0.000 24005,0.00153836,0.00009306,0.00121432,0.32620553,-0.01243463,-0.05410 276,-0.00502886,0.00361082,-0.00081206,0.00134562,-0.00037054,0.002100 63,0.00082556,0.00016626,0.00014411,0.00008046,0.00002674,-0.00023119, -0.00000599,-0.00001517,-0.00003281,0.00000504,0.00000540,0.00003371,- 0.00001250,0.00000636,-0.00000655,0.00000084,0.00000321,0.00002248,0.0 0000288,0.00000463,0.00000170,0.00000196,-0.00000364,-0.00001966,-0.00 000131,0.00000149,-0.00000040,-0.00000010,-0.00000045,-0.00000419,0.00 000153,-0.00000156,0.00000171,-0.00000015,-0.00000228,-0.00000586,0.00 000281,-0.00000290,0.00005551,-0.00000314,0.00005334,-0.00020695,-0.00 002369,0.00007960,-0.00093182,-0.00057162,0.01325417,0.05053562,-0.089 61802,-0.00457652,-0.08375156,-0.03802968,-0.00201667,-0.01312606,0.00 225365,0.00100738,-0.00684274,-0.00187990,-0.00000260,-0.00043682,0.00 021862,-0.00002276,-0.00045087,-0.00022811,0.00001388,-0.00001996,0.00 002195,-0.00002117,-0.00005617,-0.00000700,0.00000118,-0.00000096,-0.0 0001762,-0.00000872,-0.00000274,0.00001584,0.00001413,-0.00006662,0.00 001756,-0.00000199,-0.00000061,-0.00001768,0.00000074,-0.00000513,-0.0 0000544,0.00000126,-0.00000253,-0.00002086,-0.00000157,-0.00002103,0.0 0000691,0.00000195,-0.00000012,-0.00004015,0.00000235,-0.00002310,0.00 013423,-0.00004047,0.00025750,0.00144582,-0.00053650,0.00607222,0.1018 6966,0.00466123,0.09004484,-0.09802127,-0.10190789,0.02517648,-0.00181 018,0.00031765,0.00178172,-0.00022970,0.00003721,-0.00083681,0.0001358 1,0.00013216,0.00060421,-0.00008697,0.00005278,-0.00002933,0.00000713, -0.00000617,0.00004296,-0.00001633,0.00000834,0.00000940,-0.00000265,0 .00000333,0.00000031,-0.00001113,-0.00000885,-0.00000610,0.00003739,-0 .00000822,-0.00005126,-0.00000899,0.00001746,0.00000376,-0.00000462,0. 00000081,-0.00000215,0.00000068,-0.00000090,0.00000281,0.00000096,-0.0 0000022,0.00000210,-0.00000273,-0.00000384,0.00000452,0.00001489,-0.00 010060,0.00002035,-0.00023762,0.00009824,-0.00024548,0.00066594,0.0003 7574,0.00182731,-0.00932383,-0.02797543,0.00962547,0.10080292,-0.10108 082,-0.25978812,0.06227571,-0.00117612,-0.00011330,-0.00153969,-0.0004 5396,0.00052685,0.00034259,0.00036324,0.00012442,0.00002913,0.00001881 ,-0.00000392,0.00002083,-0.00000999,-0.00000721,0.00000282,-0.00000112 ,0.00000691,-0.00000336,-0.00000271,-0.00000085,-0.00000649,0.00001318 ,0.00000925,-0.00000675,-0.00001304,0.00002333,0.00002754,0.00000639,- 0.00003257,0.00000152,0.00000146,-0.00000255,0.00000335,-0.00000122,-0 .00000426,-0.00000173,-0.00000054,-0.00000036,-0.00000319,0.00000098,- 0.00000445,-0.00000081,-0.00000675,-0.00007505,-0.00012664,0.00043373, -0.00012546,0.00003686,0.00109612,-0.00034900,0.00007760,0.00175845,0. 00095754,-0.00058377,0.11097264,0.27982959,0.02639454,0.06739916,-0.06 647258,0.01769516,0.03263881,-0.00429459,-0.00065459,-0.00359967,-0.00 021204,0.00004816,-0.00019513,0.00055322,-0.00019852,0.00042096,0.0000 0588,0.00007240,0.00003300,0.00006871,-0.00005112,-0.00004137,0.000027 40,0.00000461,0.00000339,-0.00001798,-0.00000467,-0.00000191,0.0000039 9,0.00000688,-0.00003853,-0.00006255,-0.00000817,0.00001392,0.00000841 ,-0.00000229,0.00000168,-0.00000111,0.00000184,0.00000197,0.00000138,0 .00000385,-0.00000028,0.00000231,0.00000435,0.00001435,-0.00000153,0.0 0018119,-0.00015190,0.00018444,-0.00062277,0.00022395,-0.00027728,0.00 010590,-0.00353111,-0.00655505,-0.00396963,-0.01174272,0.00305679,-0.0 3211765,-0.06801530,0.06924902,-0.13367024,0.11279321,0.05774791,-0.00 153713,-0.00130990,0.00123093,-0.00032073,-0.00000346,-0.00079372,0.00 024573,-0.00020870,0.00057122,-0.00008103,-0.00006691,-0.00002895,-0.0 0001285,-0.00000742,0.00003690,-0.00000642,0.00000961,0.00000605,-0.00 000639,-0.00000109,0.00001012,-0.00001584,-0.00000828,-0.00001330,0.00 005316,-0.00001523,-0.00004513,-0.00000426,0.00001726,-0.00000008,-0.0 0000350,0.00000140,-0.00000227,0.00000102,0.00000316,0.00000229,0.0000 0039,0.00000192,0.00000050,-0.00000211,0.00000263,0.00000152,-0.000004 94,0.00013914,0.00001751,-0.00016796,-0.00007504,-0.00024549,0.0008767 7,-0.00044223,0.00167131,-0.01320711,0.02359458,0.01425475,0.00809030, -0.01191874,-0.00688950,0.13977313,0.11170238,-0.19536458,-0.08317348, -0.00329843,0.00478718,0.00358310,0.00052623,0.00002140,-0.00046398,-0 .00035812,0.00000126,-0.00001148,-0.00000139,0.00008223,-0.00003452,0. 00000658,0.00000228,0.00000758,-0.00000909,-0.00000308,0.00000181,0.00 000754,-0.00000050,-0.00000296,-0.00000348,0.00000759,0.00001840,0.000 00292,-0.00002416,-0.00004001,-0.00001669,0.00001264,-0.00000290,-0.00 000208,0.00000145,-0.00000348,0.00000097,-0.00000086,0.00000305,0.0000 0052,0.00000032,0.00000321,-0.00000264,-0.00000107,0.00000382,-0.00000 878,-0.00009994,0.00008155,-0.00030500,-0.00016002,-0.00004753,-0.0007 6774,-0.00141943,0.00120755,-0.00296352,0.00250124,0.00210863,0.017995 77,-0.02097078,-0.01343328,-0.12250592,0.21062682,0.05960311,-0.088018 79,-0.09520329,0.02243435,-0.02755596,-0.00937042,-0.00112624,0.003498 39,0.00044924,-0.00003647,0.00003691,0.00050600,-0.00007242,-0.0003936 1,-0.00005164,-0.00002141,-0.00002337,0.00002116,0.00000326,0.00004452 ,-0.00001977,0.00000865,-0.00000726,0.00001353,-0.00003054,0.00001195, 0.00000778,0.00004369,-0.00000087,-0.00006908,-0.00001426,-0.00000354, 0.00000528,-0.00000357,-0.00000237,-0.00000382,0.00000010,-0.00000020, 0.00000405,-0.00000289,0.00000167,0.00000116,-0.00000168,-0.00000998,0 .00001255,0.00016028,0.00015496,0.00022291,-0.00064270,-0.00030658,-0. 00032673,-0.00072887,0.00444731,-0.00578777,-0.00622721,0.01046214,0.0 0537568,-0.00581260,0.00746976,0.00473317,-0.06753257,0.09019495,0.099 48002\\-0.00000078,-0.00000580,0.00000110,0.00000577,0.00000111,-0.000 00070,-0.00000332,-0.00000225,-0.00000081,0.00000326,-0.00000138,0.000 00093,-0.00000208,-0.00000077,0.00000013,-0.00000045,0.00000041,-0.000 00109,0.00000069,-0.00000027,0.00000106,0.00000033,0.00000066,0.000000 17,-0.00000072,-0.00000057,-0.00000028,0.00000114,0.00000106,0.0000000 5,0.00000055,-0.00000045,0.00000025,0.00000033,0.00000007,-0.00000004, 0.00000007,-0.00000023,-0.00000001,-0.00000009,0.,0.,-0.00000010,-0.00 000007,-0.00000004,-0.00000014,0.00000119,0.00000041,0.00000069,0.0000 0090,-0.00000007,-0.00000415,0.00000230,-0.00000079,-0.00000068,0.0000 0006,0.00000003,-0.00000172,0.00000185,0.00000046,0.00000140,0.0000022 0,-0.00000077\\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 4 hours 31 minutes 2.9 seconds. File lengths (MBytes): RWF= 7842 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 15:03:54 2018.