Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610709/Gau-4633.inp" -scrdir="/scratch/webmo-5066/610709/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4634. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C8H10O4 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.6132 -0.9326 1.05388 H 0.70844 -0.41005 2.0336 H -0.00611 -1.84393 1.21749 H 1.63096 -1.26639 0.74599 O -0.04659 -0.62949 -1.26867 C -1.05862 -1.52064 -1.51843 C -2.00699 -1.82952 -0.65824 C -2.87806 -2.11023 0.13762 C -3.82153 -2.40538 1.00775 O -3.77095 -3.55535 1.74917 C -4.82162 -3.8103 2.66377 C -6.04907 -4.38496 1.94392 H -6.85068 -4.6377 2.6756 H -6.47743 -3.65818 1.21661 H -5.79065 -5.31744 1.3903 H -4.43772 -4.55943 3.39916 H -5.07277 -2.88469 3.23785 O -4.72414 -1.60581 1.12297 O -1.12217 -2.08134 -2.59271 H 0.64211 0.90773 -0.112 H -1.01699 0.35419 0.2963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,6) 1.417 estimate D2E/DX2 ! ! R3 R(1,21) 1.1175 estimate D2E/DX2 ! ! R4 R(1,22) 1.1169 estimate D2E/DX2 ! ! R5 R(2,3) 1.1144 estimate D2E/DX2 ! ! R6 R(2,4) 1.1139 estimate D2E/DX2 ! ! R7 R(2,5) 1.1145 estimate D2E/DX2 ! ! R8 R(6,7) 1.3714 estimate D2E/DX2 ! ! R9 R(7,8) 1.3171 estimate D2E/DX2 ! ! R10 R(7,20) 1.2135 estimate D2E/DX2 ! ! R11 R(8,9) 1.2128 estimate D2E/DX2 ! ! R12 R(9,10) 1.317 estimate D2E/DX2 ! ! R13 R(10,11) 1.3692 estimate D2E/DX2 ! ! R14 R(10,19) 1.2113 estimate D2E/DX2 ! ! R15 R(11,12) 1.4161 estimate D2E/DX2 ! ! R16 R(12,13) 1.5346 estimate D2E/DX2 ! ! R17 R(12,17) 1.1178 estimate D2E/DX2 ! ! R18 R(12,18) 1.1178 estimate D2E/DX2 ! ! R19 R(13,14) 1.1144 estimate D2E/DX2 ! ! R20 R(13,15) 1.1139 estimate D2E/DX2 ! ! R21 R(13,16) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9721 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4365 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.978 estimate D2E/DX2 ! ! A4 A(6,1,21) 106.8582 estimate D2E/DX2 ! ! A5 A(6,1,22) 110.3924 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.9886 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6598 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.0729 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.9219 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.5773 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.774 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.6538 estimate D2E/DX2 ! ! A13 A(1,6,7) 118.4233 estimate D2E/DX2 ! ! A14 A(6,7,8) 124.3895 estimate D2E/DX2 ! ! A15 A(6,7,20) 120.0088 estimate D2E/DX2 ! ! A16 A(8,7,20) 115.6015 estimate D2E/DX2 ! ! A17 A(9,10,11) 121.3015 estimate D2E/DX2 ! ! A18 A(9,10,19) 116.6628 estimate D2E/DX2 ! ! A19 A(11,10,19) 122.0335 estimate D2E/DX2 ! ! A20 A(10,11,12) 118.2634 estimate D2E/DX2 ! ! A21 A(11,12,13) 110.9711 estimate D2E/DX2 ! ! A22 A(11,12,17) 106.9028 estimate D2E/DX2 ! ! A23 A(11,12,18) 110.4458 estimate D2E/DX2 ! ! A24 A(13,12,17) 109.4117 estimate D2E/DX2 ! ! A25 A(13,12,18) 111.7955 estimate D2E/DX2 ! ! A26 A(17,12,18) 107.1134 estimate D2E/DX2 ! ! A27 A(12,13,14) 110.6282 estimate D2E/DX2 ! ! A28 A(12,13,15) 111.6883 estimate D2E/DX2 ! ! A29 A(12,13,16) 111.147 estimate D2E/DX2 ! ! A30 A(14,13,15) 107.462 estimate D2E/DX2 ! ! A31 A(14,13,16) 107.644 estimate D2E/DX2 ! ! A32 A(15,13,16) 108.0982 estimate D2E/DX2 ! ! A33 L(7,8,9,2,-1) 179.7628 estimate D2E/DX2 ! ! A34 L(8,9,10,3,-1) 179.61 estimate D2E/DX2 ! ! A35 L(7,8,9,2,-2) 179.8626 estimate D2E/DX2 ! ! A36 L(8,9,10,3,-2) 179.6517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -63.6029 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 56.7533 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 58.6345 estimate D2E/DX2 ! ! D5 D(21,1,2,4) 178.7124 estimate D2E/DX2 ! ! D6 D(21,1,2,5) -60.9315 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -59.8248 estimate D2E/DX2 ! ! D8 D(22,1,2,4) 60.2531 estimate D2E/DX2 ! ! D9 D(22,1,2,5) -179.3907 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 79.8069 estimate D2E/DX2 ! ! D11 D(21,1,6,7) -160.9495 estimate D2E/DX2 ! ! D12 D(22,1,6,7) -44.9499 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 0.5503 estimate D2E/DX2 ! ! D14 D(1,6,7,20) -179.6252 estimate D2E/DX2 ! ! D15 D(6,7,10,11) -100.3958 estimate D2E/DX2 ! ! D16 D(6,7,10,19) 78.6485 estimate D2E/DX2 ! ! D17 D(20,7,10,11) 79.8431 estimate D2E/DX2 ! ! D18 D(20,7,10,19) -101.1127 estimate D2E/DX2 ! ! D19 D(9,10,11,12) -179.85 estimate D2E/DX2 ! ! D20 D(19,10,11,12) 0.7128 estimate D2E/DX2 ! ! D21 D(10,11,12,13) 80.304 estimate D2E/DX2 ! ! D22 D(10,11,12,17) -160.4558 estimate D2E/DX2 ! ! D23 D(10,11,12,18) -44.2552 estimate D2E/DX2 ! ! D24 D(11,12,13,14) 176.7695 estimate D2E/DX2 ! ! D25 D(11,12,13,15) -63.5758 estimate D2E/DX2 ! ! D26 D(11,12,13,16) 57.2407 estimate D2E/DX2 ! ! D27 D(17,12,13,14) 59.0461 estimate D2E/DX2 ! ! D28 D(17,12,13,15) 178.7008 estimate D2E/DX2 ! ! D29 D(17,12,13,16) -60.4827 estimate D2E/DX2 ! ! D30 D(18,12,13,14) -59.4391 estimate D2E/DX2 ! ! D31 D(18,12,13,15) 60.2156 estimate D2E/DX2 ! ! D32 D(18,12,13,16) -178.9679 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 132. 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 0.613202 -0.932598 1.053880 3 1 0 0.708435 -0.410054 2.033595 4 1 0 -0.006109 -1.843933 1.217495 5 1 0 1.630962 -1.266392 0.745993 6 8 0 -0.046590 -0.629486 -1.268672 7 6 0 -1.058616 -1.520635 -1.518428 8 6 0 -2.006990 -1.829519 -0.658240 9 6 0 -2.878061 -2.110234 0.137615 10 6 0 -3.821525 -2.405379 1.007754 11 8 0 -3.770945 -3.555346 1.749166 12 6 0 -4.821623 -3.810299 2.663771 13 6 0 -6.049068 -4.384956 1.943924 14 1 0 -6.850683 -4.637701 2.675604 15 1 0 -6.477433 -3.658177 1.216608 16 1 0 -5.790652 -5.317437 1.390299 17 1 0 -4.437719 -4.559431 3.399157 18 1 0 -5.072765 -2.884691 3.237850 19 8 0 -4.724142 -1.605810 1.122973 20 8 0 -1.122167 -2.081341 -2.592714 21 1 0 0.642112 0.907732 -0.111997 22 1 0 -1.016986 0.354192 0.296303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535063 0.000000 3 H 2.192153 1.114434 0.000000 4 H 2.209620 1.113933 1.797944 0.000000 5 H 2.195516 1.114472 1.800636 1.798852 0.000000 6 O 1.417022 2.433403 3.394581 2.767227 2.697908 7 C 2.395542 3.123705 4.119797 2.949164 3.525063 8 C 2.794357 3.255953 4.078528 2.742647 3.940010 9 C 3.571451 3.796747 4.398671 3.079800 4.627470 10 C 4.626605 4.673116 5.055117 3.862203 5.576327 11 O 5.469926 5.155868 5.480749 4.169604 5.951997 12 C 6.697918 6.356905 6.522295 5.398841 7.196193 13 C 7.719968 7.556242 7.840391 6.595593 8.375162 14 H 8.694768 8.489249 8.684782 7.535212 9.328849 15 H 7.537873 7.598182 7.928081 6.720827 8.466887 16 H 7.983716 7.768484 8.169111 6.749521 8.479767 17 H 7.213600 6.645754 6.750184 5.636732 7.396775 18 H 6.673684 6.396140 6.402838 5.553019 7.332680 19 O 5.114412 5.380077 5.636662 4.724984 6.375317 20 O 3.509046 4.198662 5.248527 3.977391 4.403502 21 H 1.117510 2.178743 2.518834 3.124004 2.537870 22 H 1.116919 2.210716 2.565021 2.588865 3.136900 6 7 8 9 10 6 O 0.000000 7 C 1.371394 0.000000 8 C 2.378208 1.317098 0.000000 9 C 3.491058 2.529918 1.212828 0.000000 10 C 4.752478 3.846821 2.529760 1.316957 0.000000 11 O 5.615944 4.708922 3.447553 2.341514 1.369187 12 C 6.955762 6.074008 4.783451 3.612356 2.390897 13 C 7.775222 6.715417 5.444255 4.300279 3.123634 14 H 8.827162 7.800900 6.516269 5.348944 4.115918 15 H 7.530294 6.435300 5.181110 4.063968 2.943972 16 H 7.876627 6.728192 5.538789 4.509829 3.536083 17 H 7.517653 6.695914 5.461074 4.366779 3.276956 18 H 7.117382 6.371516 5.068716 3.876592 2.601667 19 O 5.343470 4.518886 3.256636 2.152531 1.211323 20 O 2.240053 1.213474 2.142082 3.246336 4.511641 21 H 2.043342 3.281385 3.848203 4.643495 5.670503 22 H 2.087687 2.609590 2.580669 3.092277 3.998354 11 12 13 14 15 11 O 0.000000 12 C 1.416131 0.000000 13 C 2.432289 1.534611 0.000000 14 H 3.393312 2.191305 1.114371 0.000000 15 H 2.760302 2.204343 1.113864 1.796511 0.000000 16 H 2.704250 2.198230 1.114810 1.799365 1.804156 17 H 2.043342 1.117754 2.178208 2.520327 3.120290 18 H 2.088227 1.117761 2.208666 2.559327 2.580076 19 O 2.258626 2.691344 3.186384 4.015620 2.700927 20 O 5.295341 6.656268 7.082519 8.191828 6.758418 21 H 6.546607 7.734152 8.775605 9.729570 8.561579 22 H 4.997958 6.117447 7.106056 8.038165 6.838315 16 17 18 19 20 16 H 0.000000 17 H 2.537816 0.000000 18 H 3.138002 1.798349 0.000000 19 O 3.871057 3.739910 2.495953 0.000000 20 O 6.937684 7.282605 7.088587 5.196796 0.000000 21 H 9.076898 8.247591 7.633071 6.053076 4.266286 22 H 7.493470 6.743353 5.965937 4.274108 3.780119 21 22 21 H 0.000000 22 H 1.796029 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.046471 1.063298 0.569596 2 6 0 -2.662022 1.991788 -0.590802 3 1 0 -2.537325 3.039305 -0.231465 4 1 0 -1.705670 1.685415 -1.072854 5 1 0 -3.451561 1.993652 -1.377359 6 8 0 -3.288905 -0.253745 0.106372 7 6 0 -2.212795 -1.066720 -0.142185 8 6 0 -0.956355 -0.711221 0.030222 9 6 0 0.198890 -0.378742 0.190899 10 6 0 1.449816 -0.009047 0.372248 11 8 0 2.235407 0.382300 -0.678642 12 6 0 3.572563 0.763892 -0.410632 13 6 0 4.474884 -0.467835 -0.256693 14 1 0 5.535263 -0.161086 -0.103974 15 1 0 4.177347 -1.089278 0.618507 16 1 0 4.436781 -1.110565 -1.166773 17 1 0 3.918358 1.371010 -1.283104 18 1 0 3.616869 1.425851 0.488944 19 8 0 1.861427 -0.024254 1.511391 20 8 0 -2.387048 -2.197623 -0.546183 21 1 0 -3.996661 1.423282 1.034763 22 1 0 -2.271498 1.056497 1.373883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8764777 0.3897896 0.3553189 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 666.8926226721 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 9.77D-05 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.665268250 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20699 -19.20671 -19.15887 -19.15444 -10.34306 Alpha occ. eigenvalues -- -10.33915 -10.26563 -10.26077 -10.24091 -10.23864 Alpha occ. eigenvalues -- -10.20276 -10.19519 -1.12315 -1.11693 -1.04114 Alpha occ. eigenvalues -- -1.03992 -0.83632 -0.78312 -0.77500 -0.73646 Alpha occ. eigenvalues -- -0.67699 -0.65798 -0.62753 -0.55941 -0.55606 Alpha occ. eigenvalues -- -0.49979 -0.49570 -0.48442 -0.48154 -0.46157 Alpha occ. eigenvalues -- -0.44652 -0.42876 -0.42294 -0.40314 -0.39875 Alpha occ. eigenvalues -- -0.39180 -0.38337 -0.35772 -0.35233 -0.33707 Alpha occ. eigenvalues -- -0.32750 -0.31260 -0.30750 -0.28551 -0.28072 Alpha virt. eigenvalues -- -0.08083 -0.06661 0.08861 0.09208 0.09802 Alpha virt. eigenvalues -- 0.11053 0.12138 0.12448 0.12971 0.13269 Alpha virt. eigenvalues -- 0.13812 0.15309 0.16159 0.16518 0.17136 Alpha virt. eigenvalues -- 0.17998 0.21169 0.21814 0.24249 0.26132 Alpha virt. eigenvalues -- 0.29008 0.34673 0.39927 0.41994 0.46440 Alpha virt. eigenvalues -- 0.47793 0.47887 0.49457 0.50576 0.51771 Alpha virt. eigenvalues -- 0.52497 0.52990 0.54240 0.54963 0.56689 Alpha virt. eigenvalues -- 0.57970 0.61045 0.61967 0.63506 0.64220 Alpha virt. eigenvalues -- 0.64864 0.66426 0.69320 0.72606 0.74994 Alpha virt. eigenvalues -- 0.76886 0.80361 0.80635 0.81634 0.84050 Alpha virt. eigenvalues -- 0.84423 0.85730 0.86478 0.87023 0.87556 Alpha virt. eigenvalues -- 0.88041 0.88924 0.90386 0.91986 0.92802 Alpha virt. eigenvalues -- 0.93203 0.95252 0.97596 0.98257 1.00677 Alpha virt. eigenvalues -- 1.01595 1.06077 1.06744 1.09461 1.12064 Alpha virt. eigenvalues -- 1.12561 1.14252 1.16369 1.19356 1.32715 Alpha virt. eigenvalues -- 1.34567 1.35546 1.37195 1.37619 1.40314 Alpha virt. eigenvalues -- 1.41576 1.45443 1.46478 1.50541 1.54436 Alpha virt. eigenvalues -- 1.56034 1.57476 1.61158 1.63474 1.68667 Alpha virt. eigenvalues -- 1.70116 1.72034 1.74193 1.76036 1.77882 Alpha virt. eigenvalues -- 1.79038 1.80727 1.81535 1.84955 1.86116 Alpha virt. eigenvalues -- 1.88735 1.89780 1.90744 1.93927 1.95347 Alpha virt. eigenvalues -- 1.96244 1.98529 1.99330 2.00631 2.04628 Alpha virt. eigenvalues -- 2.06967 2.07934 2.14852 2.15192 2.18484 Alpha virt. eigenvalues -- 2.19307 2.20062 2.21720 2.25208 2.29266 Alpha virt. eigenvalues -- 2.30767 2.32852 2.34880 2.39547 2.40683 Alpha virt. eigenvalues -- 2.52415 2.55478 2.57170 2.60285 2.62157 Alpha virt. eigenvalues -- 2.64536 2.69601 2.70587 2.74073 2.81277 Alpha virt. eigenvalues -- 2.83966 2.91191 2.95794 3.03709 3.22017 Alpha virt. eigenvalues -- 3.27534 3.33026 3.61735 3.96217 4.02505 Alpha virt. eigenvalues -- 4.14274 4.14835 4.20240 4.27709 4.31110 Alpha virt. eigenvalues -- 4.33653 4.42140 4.43635 4.64531 5.09627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851290 0.355994 -0.022743 -0.031800 -0.031195 0.204823 2 C 0.355994 5.154920 0.350830 0.371806 0.371827 -0.044671 3 H -0.022743 0.350830 0.565732 -0.025629 -0.025298 0.003031 4 H -0.031800 0.371806 -0.025629 0.549315 -0.029396 -0.001706 5 H -0.031195 0.371827 -0.025298 -0.029396 0.544164 0.000881 6 O 0.204823 -0.044671 0.003031 -0.001706 0.000881 8.227656 7 C -0.023261 -0.008674 0.000131 0.003840 0.000017 0.309327 8 C 0.005058 -0.001416 -0.000043 0.003940 0.000278 -0.113490 9 C 0.003585 -0.000608 0.000039 0.000054 0.000064 -0.009452 10 C 0.000238 0.000010 0.000000 -0.000115 0.000000 -0.000135 11 O -0.000000 -0.000002 0.000000 0.000025 -0.000000 0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 O 0.000003 0.000001 -0.000000 -0.000002 -0.000000 0.000000 20 O 0.002820 -0.000208 0.000000 -0.000082 -0.000020 -0.073794 21 H 0.383394 -0.042973 -0.000376 0.004261 -0.004724 -0.032928 22 H 0.363268 -0.044220 0.000711 -0.004713 0.004564 -0.031268 7 8 9 10 11 12 1 C -0.023261 0.005058 0.003585 0.000238 -0.000000 0.000000 2 C -0.008674 -0.001416 -0.000608 0.000010 -0.000002 -0.000000 3 H 0.000131 -0.000043 0.000039 0.000000 0.000000 0.000000 4 H 0.003840 0.003940 0.000054 -0.000115 0.000025 -0.000000 5 H 0.000017 0.000278 0.000064 0.000000 -0.000000 0.000000 6 O 0.309327 -0.113490 -0.009452 -0.000135 0.000000 -0.000000 7 C 4.867262 0.242924 -0.322119 -0.006019 -0.000083 0.000001 8 C 0.242924 6.258847 -0.003497 -0.422901 -0.006749 -0.000041 9 C -0.322119 -0.003497 5.749160 0.357969 -0.080862 0.007046 10 C -0.006019 -0.422901 0.357969 5.000406 0.286812 -0.016880 11 O -0.000083 -0.006749 -0.080862 0.286812 8.253820 0.205855 12 C 0.000001 -0.000041 0.007046 -0.016880 0.205855 4.811255 13 C -0.000000 -0.000030 -0.000961 -0.003790 -0.042236 0.366026 14 H 0.000000 0.000000 0.000021 0.000106 0.002896 -0.024705 15 H 0.000000 -0.000015 -0.000278 0.003536 -0.003738 -0.028983 16 H -0.000000 -0.000014 -0.000176 0.000274 0.000561 -0.032284 17 H 0.000000 0.000001 -0.000142 0.003772 -0.033545 0.380589 18 H -0.000000 -0.000048 -0.000265 -0.006332 -0.032995 0.365840 19 O -0.000184 -0.015292 -0.087039 0.525716 -0.084994 0.004075 20 O 0.593869 -0.098868 -0.029649 -0.000418 0.000000 -0.000000 21 H 0.003943 -0.001144 -0.000160 -0.000004 -0.000000 -0.000000 22 H -0.019131 0.011224 0.008680 0.000381 0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 6 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 C -0.000030 0.000000 -0.000015 -0.000014 0.000001 -0.000048 9 C -0.000961 0.000021 -0.000278 -0.000176 -0.000142 -0.000265 10 C -0.003790 0.000106 0.003536 0.000274 0.003772 -0.006332 11 O -0.042236 0.002896 -0.003738 0.000561 -0.033545 -0.032995 12 C 0.366026 -0.024705 -0.028983 -0.032284 0.380589 0.365840 13 C 5.130526 0.355946 0.375177 0.371561 -0.044556 -0.039815 14 H 0.355946 0.567185 -0.025588 -0.026642 -0.000208 0.000555 15 H 0.375177 -0.025588 0.526818 -0.029370 0.004144 -0.004746 16 H 0.371561 -0.026642 -0.029370 0.557149 -0.004880 0.004476 17 H -0.044556 -0.000208 0.004144 -0.004880 0.574964 -0.038075 18 H -0.039815 0.000555 -0.004746 0.004476 -0.038075 0.575777 19 O -0.004328 0.000033 0.005496 0.000124 0.000268 0.011938 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000003 0.002820 0.383394 0.363268 2 C 0.000001 -0.000208 -0.042973 -0.044220 3 H -0.000000 0.000000 -0.000376 0.000711 4 H -0.000002 -0.000082 0.004261 -0.004713 5 H -0.000000 -0.000020 -0.004724 0.004564 6 O 0.000000 -0.073794 -0.032928 -0.031268 7 C -0.000184 0.593869 0.003943 -0.019131 8 C -0.015292 -0.098868 -0.001144 0.011224 9 C -0.087039 -0.029649 -0.000160 0.008680 10 C 0.525716 -0.000418 -0.000004 0.000381 11 O -0.084994 0.000000 -0.000000 0.000001 12 C 0.004075 -0.000000 -0.000000 -0.000000 13 C -0.004328 0.000000 -0.000000 -0.000000 14 H 0.000033 0.000000 0.000000 0.000000 15 H 0.005496 0.000000 0.000000 0.000000 16 H 0.000124 0.000000 0.000000 0.000000 17 H 0.000268 0.000000 0.000000 0.000000 18 H 0.011938 0.000000 0.000000 0.000000 19 O 8.092366 0.000001 -0.000000 -0.000036 20 O 0.000001 8.031890 -0.000077 -0.000060 21 H -0.000000 -0.000077 0.558085 -0.035945 22 H -0.000036 -0.000060 -0.035945 0.589764 Mulliken charges: 1 1 C -0.061474 2 C -0.462616 3 H 0.153614 4 H 0.160203 5 H 0.168838 6 O -0.438275 7 C 0.358158 8 C 0.141274 9 C 0.408590 10 C 0.277371 11 O -0.464767 12 C -0.037794 13 C -0.463521 14 H 0.150400 15 H 0.177547 16 H 0.159219 17 H 0.157667 18 H 0.163689 19 O -0.448145 20 O -0.425406 21 H 0.168649 22 H 0.156779 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263953 2 C 0.020040 6 O -0.438275 7 C 0.358158 8 C 0.141274 9 C 0.408590 10 C 0.277371 11 O -0.464767 12 C 0.283562 13 C 0.023645 19 O -0.448145 20 O -0.425406 Electronic spatial extent (au): = 3131.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6927 Y= 3.8679 Z= -0.3053 Tot= 4.2330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0112 YY= -71.8933 ZZ= -72.5802 XY= -8.7695 XZ= -6.6541 YZ= -1.3051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1504 YY= -2.7317 ZZ= -3.4187 XY= -8.7695 XZ= -6.6541 YZ= -1.3051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.4111 YYY= 15.0618 ZZZ= -5.3623 XYY= 12.1900 XXY= 37.7538 XXZ= -0.8058 XZZ= -11.2989 YZZ= -0.1724 YYZ= 6.3505 XYZ= 2.3676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3022.3348 YYYY= -599.8974 ZZZZ= -246.1384 XXXY= -43.4251 XXXZ= -51.0101 YYYX= -21.0263 YYYZ= -5.7749 ZZZX= -8.5498 ZZZY= 3.6540 XXYY= -632.1158 XXZZ= -571.5126 YYZZ= -133.5432 XXYZ= -8.4506 YYXZ= -12.9180 ZZXY= 3.9874 N-N= 6.668926226721D+02 E-N=-2.761942121756D+03 KE= 6.065867522644D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002576764 0.015521160 0.022740501 2 6 0.004243243 -0.004875213 0.008836750 3 1 -0.001462550 -0.004599903 -0.010437290 4 1 0.005981225 0.010512438 -0.002157350 5 1 -0.011283062 0.004710675 0.001940279 6 8 -0.013427189 -0.011442311 -0.010304364 7 6 0.081997466 0.026873449 -0.076250380 8 6 -0.071570890 -0.010937574 0.084356171 9 6 0.087394691 0.000993291 -0.064393440 10 6 -0.086264180 -0.032973448 0.082666778 11 8 0.030018181 0.006454635 -0.021633876 12 6 -0.020049023 -0.001766522 0.020679628 13 6 -0.010372464 -0.002474813 -0.004797980 14 1 0.009194750 0.002860990 -0.006226590 15 1 0.006073182 -0.007168612 0.008864609 16 1 -0.001136833 0.010400873 0.006641268 17 1 0.000412815 0.010315182 -0.012319027 18 1 0.002197110 -0.010110654 -0.009880285 19 8 -0.024989278 0.018044823 0.006244856 20 8 0.008205742 -0.002912968 -0.019514111 21 1 -0.008755810 -0.012525972 -0.002797030 22 1 0.011016111 -0.004899525 -0.002259120 ------------------------------------------------------------------- Cartesian Forces: Max 0.087394691 RMS 0.030059753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119698621 RMS 0.019708495 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00302 0.00308 0.00815 0.00836 Eigenvalues --- 0.01467 0.01478 0.02070 0.02099 0.02958 Eigenvalues --- 0.03114 0.04142 0.04468 0.04841 0.04858 Eigenvalues --- 0.05369 0.05392 0.05511 0.05519 0.05724 Eigenvalues --- 0.05739 0.11608 0.11616 0.13898 0.13900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21984 0.21990 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28961 Eigenvalues --- 0.29002 0.31792 0.31793 0.31818 0.31878 Eigenvalues --- 0.32096 0.32131 0.32135 0.32142 0.32187 Eigenvalues --- 0.32194 0.42912 0.43048 0.50710 0.51133 Eigenvalues --- 0.62660 0.62696 0.98334 0.98633 0.99333 RFO step: Lambda=-5.85856238D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.10591120 RMS(Int)= 0.00159320 Iteration 2 RMS(Cart)= 0.00331179 RMS(Int)= 0.00008930 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00008925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90085 -0.00575 0.00000 -0.01456 -0.01456 2.88629 R2 2.67778 0.01599 0.00000 0.02888 0.02888 2.70667 R3 2.11179 -0.01493 0.00000 -0.03489 -0.03489 2.07690 R4 2.11067 -0.01218 0.00000 -0.02843 -0.02843 2.08224 R5 2.10597 -0.01145 0.00000 -0.02655 -0.02655 2.07942 R6 2.10503 -0.01224 0.00000 -0.02834 -0.02834 2.07669 R7 2.10605 -0.01225 0.00000 -0.02840 -0.02840 2.07764 R8 2.59156 -0.01212 0.00000 -0.01887 -0.01887 2.57269 R9 2.48895 0.11970 0.00000 0.15386 0.15386 2.64282 R10 2.29313 0.01819 0.00000 0.01538 0.01538 2.30851 R11 2.29191 0.01049 0.00000 0.00884 0.00884 2.30076 R12 2.48869 0.11584 0.00000 0.14883 0.14883 2.63751 R13 2.58739 -0.01665 0.00000 -0.02574 -0.02574 2.56165 R14 2.28907 0.03113 0.00000 0.02606 0.02606 2.31513 R15 2.67610 0.01169 0.00000 0.02106 0.02106 2.69716 R16 2.89999 -0.00646 0.00000 -0.01633 -0.01633 2.88366 R17 2.11225 -0.01488 0.00000 -0.03480 -0.03480 2.07745 R18 2.11226 -0.01394 0.00000 -0.03261 -0.03261 2.07965 R19 2.10586 -0.01135 0.00000 -0.02631 -0.02631 2.07955 R20 2.10490 -0.01280 0.00000 -0.02963 -0.02963 2.07527 R21 2.10668 -0.01226 0.00000 -0.02845 -0.02845 2.07823 A1 1.93683 0.00763 0.00000 0.02410 0.02410 1.96092 A2 1.91003 0.00069 0.00000 0.00393 0.00405 1.91408 A3 1.95439 -0.00251 0.00000 -0.00516 -0.00522 1.94916 A4 1.86503 -0.00588 0.00000 -0.02763 -0.02763 1.83740 A5 1.92671 -0.00144 0.00000 -0.00017 -0.00026 1.92645 A6 1.86730 0.00109 0.00000 0.00303 0.00299 1.87029 A7 1.93138 -0.00086 0.00000 -0.00358 -0.00359 1.92779 A8 1.95604 -0.00069 0.00000 -0.00262 -0.00263 1.95341 A9 1.93595 -0.00212 0.00000 -0.00859 -0.00861 1.92734 A10 1.87758 0.00085 0.00000 0.00348 0.00348 1.88106 A11 1.88101 0.00145 0.00000 0.00552 0.00551 1.88652 A12 1.87891 0.00160 0.00000 0.00670 0.00669 1.88560 A13 2.06688 0.00904 0.00000 0.02579 0.02580 2.09267 A14 2.17101 -0.01633 0.00000 -0.04661 -0.04661 2.12439 A15 2.09455 -0.00468 0.00000 -0.01336 -0.01336 2.08119 A16 2.01763 0.02101 0.00000 0.05998 0.05998 2.07760 A17 2.11711 -0.03154 0.00000 -0.09008 -0.09019 2.02692 A18 2.03615 0.02092 0.00000 0.05966 0.05954 2.09569 A19 2.12989 0.01059 0.00000 0.03020 0.03008 2.15997 A20 2.06409 -0.01020 0.00000 -0.02912 -0.02912 2.03496 A21 1.93681 0.00682 0.00000 0.01980 0.01984 1.95665 A22 1.86581 -0.00660 0.00000 -0.03090 -0.03098 1.83482 A23 1.92764 -0.00194 0.00000 -0.00676 -0.00676 1.92088 A24 1.90959 0.00263 0.00000 0.01477 0.01486 1.92446 A25 1.95120 -0.00314 0.00000 -0.00888 -0.00884 1.94236 A26 1.86948 0.00194 0.00000 0.01088 0.01078 1.88026 A27 1.93083 -0.00155 0.00000 -0.00624 -0.00626 1.92457 A28 1.94933 -0.00167 0.00000 -0.00662 -0.00664 1.94269 A29 1.93988 -0.00187 0.00000 -0.00763 -0.00766 1.93222 A30 1.87557 0.00177 0.00000 0.00737 0.00735 1.88292 A31 1.87874 0.00171 0.00000 0.00667 0.00664 1.88538 A32 1.88667 0.00191 0.00000 0.00768 0.00766 1.89433 A33 3.13745 0.00711 0.00000 0.06215 0.06228 3.19973 A34 3.13479 0.00314 0.00000 0.03362 0.03387 3.16866 A35 3.13919 0.00235 0.00000 0.01845 0.01851 3.15770 A36 3.13551 -0.00485 0.00000 -0.04789 -0.04784 3.08767 D1 3.07735 -0.00148 0.00000 -0.01126 -0.01125 3.06610 D2 -1.11008 -0.00145 0.00000 -0.01105 -0.01105 -1.12113 D3 0.99053 -0.00135 0.00000 -0.01026 -0.01026 0.98028 D4 1.02336 0.00073 0.00000 0.00576 0.00575 1.02911 D5 3.11912 0.00076 0.00000 0.00597 0.00595 3.12507 D6 -1.06345 0.00086 0.00000 0.00677 0.00675 -1.05671 D7 -1.04414 0.00048 0.00000 0.00264 0.00266 -1.04148 D8 1.05162 0.00051 0.00000 0.00285 0.00286 1.05448 D9 -3.13096 0.00061 0.00000 0.00365 0.00366 -3.12730 D10 1.39289 0.00193 0.00000 0.02755 0.02769 1.42058 D11 -2.80910 0.00347 0.00000 0.02902 0.02887 -2.78023 D12 -0.78452 0.00072 0.00000 0.01702 0.01703 -0.76749 D13 0.00961 0.00110 0.00000 0.01563 0.01559 0.02520 D14 -3.13505 0.00211 0.00000 0.02001 0.02003 -3.11502 D15 -1.75224 -0.00171 0.00000 -0.01969 -0.01952 -1.77176 D16 1.37268 -0.00020 0.00000 -0.00332 -0.00352 1.36915 D17 1.39352 0.00047 0.00000 0.00717 0.00737 1.40089 D18 -1.76475 0.00197 0.00000 0.02354 0.02337 -1.74138 D19 -3.13898 -0.00105 0.00000 -0.00762 -0.00726 3.13695 D20 0.01244 0.00224 0.00000 0.02085 0.02049 0.03293 D21 1.40157 -0.00014 0.00000 0.00842 0.00854 1.41011 D22 -2.80048 0.00286 0.00000 0.01861 0.01840 -2.78209 D23 -0.77240 0.00042 0.00000 0.01055 0.01066 -0.76174 D24 3.08521 -0.00101 0.00000 -0.00704 -0.00700 3.07821 D25 -1.10961 -0.00091 0.00000 -0.00630 -0.00626 -1.11587 D26 0.99904 -0.00092 0.00000 -0.00633 -0.00629 0.99275 D27 1.03055 0.00137 0.00000 0.00987 0.00984 1.04039 D28 3.11892 0.00147 0.00000 0.01062 0.01059 3.12950 D29 -1.05562 0.00147 0.00000 0.01059 0.01055 -1.04507 D30 -1.03741 -0.00079 0.00000 -0.00769 -0.00769 -1.04510 D31 1.05096 -0.00069 0.00000 -0.00694 -0.00695 1.04401 D32 -3.12358 -0.00070 0.00000 -0.00698 -0.00698 -3.13056 Item Value Threshold Converged? Maximum Force 0.119699 0.000450 NO RMS Force 0.019708 0.000300 NO Maximum Displacement 0.321246 0.001800 NO RMS Displacement 0.104504 0.001200 NO Predicted change in Energy=-3.167558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067847 0.008198 -0.015434 2 6 0 0.747850 -0.880275 1.024296 3 1 0 0.874099 -0.335599 1.972048 4 1 0 0.163887 -1.787328 1.233825 5 1 0 1.742753 -1.189485 0.673113 6 8 0 -0.027717 -0.626791 -1.295729 7 6 0 -1.029641 -1.515753 -1.539295 8 6 0 -1.999975 -1.811897 -0.576694 9 6 0 -2.883509 -2.102780 0.208851 10 6 0 -3.942457 -2.387118 1.072445 11 8 0 -3.844984 -3.541085 1.777017 12 6 0 -4.919862 -3.838691 2.667623 13 6 0 -6.115723 -4.447635 1.941204 14 1 0 -6.899381 -4.724446 2.662483 15 1 0 -6.551614 -3.737859 1.225504 16 1 0 -5.818655 -5.355565 1.396345 17 1 0 -4.504948 -4.558361 3.387670 18 1 0 -5.208955 -2.935205 3.225519 19 8 0 -4.869574 -1.594753 1.188702 20 8 0 -1.083424 -2.071355 -2.625918 21 1 0 0.672983 0.910036 -0.183964 22 1 0 -0.926361 0.342251 0.322323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527360 0.000000 3 H 2.172170 1.100384 0.000000 4 H 2.189471 1.098935 1.776764 0.000000 5 H 2.171141 1.099442 1.780706 1.778941 0.000000 6 O 1.432306 2.459325 3.402416 2.789660 2.706941 7 C 2.418483 3.183599 4.164915 3.031247 3.561934 8 C 2.811343 3.313854 4.115318 2.821503 3.994675 9 C 3.635524 3.917427 4.511253 3.230588 4.738348 10 C 4.796202 4.926648 5.311988 4.153053 5.823693 11 O 5.578579 5.361028 5.708145 4.409282 6.162097 12 C 6.846503 6.601190 6.806282 5.666425 7.442231 13 C 7.868890 7.789442 8.109711 6.856466 8.601119 14 H 8.838067 8.714439 8.953528 7.781869 9.546729 15 H 7.706500 7.841457 8.202068 6.993039 8.694589 16 H 8.087891 7.955226 8.385967 6.967750 8.663382 17 H 7.303769 6.834160 6.983542 5.840864 7.599468 18 H 6.856533 6.674702 6.732955 5.843963 7.608453 19 O 5.328932 5.665064 5.932021 5.037345 6.644768 20 O 3.530523 4.253974 5.290183 4.066211 4.432672 21 H 1.099047 2.161183 2.498088 3.089511 2.507385 22 H 1.101872 2.188680 2.534310 2.560192 3.097328 6 7 8 9 10 6 O 0.000000 7 C 1.361407 0.000000 8 C 2.410662 1.398518 0.000000 9 C 3.549345 2.614850 1.217507 0.000000 10 C 4.902263 4.008112 2.612235 1.395712 0.000000 11 O 5.701439 4.798547 3.454577 2.335016 1.355568 12 C 7.068066 6.182882 4.812403 3.633963 2.367907 13 C 7.882919 6.824811 5.497846 4.352770 3.118263 14 H 8.926253 7.899652 6.555867 5.387084 4.090810 15 H 7.654842 6.563083 5.260672 4.142713 2.942046 16 H 7.946290 6.804175 5.570707 4.539365 3.526572 17 H 7.578725 6.753534 5.434532 4.331724 3.223502 18 H 7.253668 6.494996 5.100607 3.898836 2.557371 19 O 5.527470 4.710976 3.376147 2.272147 1.225114 20 O 2.229503 1.221612 2.259803 3.358156 4.685260 21 H 2.022088 3.258881 3.835083 4.677606 5.809653 22 H 2.089186 2.632198 2.569286 3.133924 4.136298 11 12 13 14 15 11 O 0.000000 12 C 1.427274 0.000000 13 C 2.450520 1.525969 0.000000 14 H 3.393189 2.168659 1.100449 0.000000 15 H 2.769248 2.180020 1.098185 1.777415 0.000000 16 H 2.707882 2.173679 1.099753 1.780277 1.784205 17 H 2.016087 1.099339 2.167746 2.507347 3.088208 18 H 2.079823 1.100504 2.181545 2.525061 2.539104 19 O 2.276863 2.687935 3.202825 4.010876 2.724613 20 O 5.401126 6.772246 7.199261 8.296472 6.892880 21 H 6.638521 7.871587 8.905477 9.858517 8.705420 22 H 5.070975 6.239292 7.245223 8.174640 7.007603 16 17 18 19 20 16 H 0.000000 17 H 2.515300 0.000000 18 H 3.094471 1.776669 0.000000 19 O 3.884273 3.708286 2.461832 0.000000 20 O 7.027592 7.352229 7.211488 5.395684 0.000000 21 H 9.159503 8.334922 7.810740 6.235232 4.235186 22 H 7.586380 6.798429 6.124612 4.477892 3.813436 21 22 21 H 0.000000 22 H 1.771048 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.129275 1.047630 0.555010 2 6 0 -2.841288 1.994236 -0.608532 3 1 0 -2.769874 3.032456 -0.250980 4 1 0 -1.897117 1.747747 -1.113945 5 1 0 -3.648957 1.944294 -1.352810 6 8 0 -3.328706 -0.302976 0.121893 7 6 0 -2.254517 -1.098833 -0.135319 8 6 0 -0.943694 -0.643992 0.039940 9 6 0 0.220031 -0.317304 0.186037 10 6 0 1.553725 0.020448 0.420974 11 8 0 2.275088 0.394169 -0.664167 12 6 0 3.638726 0.747344 -0.434230 13 6 0 4.539463 -0.479707 -0.326538 14 1 0 5.590252 -0.172641 -0.214554 15 1 0 4.273383 -1.094954 0.543337 16 1 0 4.460862 -1.100400 -1.230983 17 1 0 3.927592 1.356682 -1.302453 18 1 0 3.718492 1.381430 0.461696 19 8 0 1.998851 0.005862 1.562269 20 8 0 -2.438308 -2.239898 -0.530955 21 1 0 -4.070448 1.337124 1.043159 22 1 0 -2.338607 1.092069 1.321164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8409409 0.3708979 0.3398329 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 657.6863127505 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.003695 -0.003349 -0.003509 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.698128946 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232194 0.008123524 0.012378401 2 6 0.001830154 -0.002881668 0.000811267 3 1 -0.000878152 -0.000475551 -0.003167824 4 1 0.000868655 0.002654581 -0.000800628 5 1 -0.002703098 0.001144573 0.000603328 6 8 -0.010148358 -0.008033887 -0.000663745 7 6 0.031113973 0.001908528 -0.043110954 8 6 -0.027143924 -0.002216859 0.033870820 9 6 0.035545454 -0.001310227 -0.024930270 10 6 -0.042251753 0.002181415 0.032022398 11 8 0.015291605 0.007382572 -0.015995455 12 6 -0.012991053 -0.003512162 0.014123577 13 6 -0.002302230 -0.001021943 -0.003211960 14 1 0.003056883 0.001070577 -0.000994124 15 1 0.001736504 -0.001381334 0.002405175 16 1 -0.000449064 0.002522389 0.001637323 17 1 0.001191096 0.002612826 -0.004097863 18 1 0.001360303 -0.001954681 -0.004452636 19 8 0.005011305 -0.005967443 -0.001473990 20 8 0.000581148 0.005276602 0.008703145 21 1 -0.002547970 -0.003500545 -0.002292361 22 1 0.002596325 -0.002621290 -0.001363626 ------------------------------------------------------------------- Cartesian Forces: Max 0.043110954 RMS 0.012957096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035449124 RMS 0.006572444 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.29D-02 DEPred=-3.17D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2761D-01 Trust test= 1.04D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00308 0.00798 0.00833 Eigenvalues --- 0.01469 0.01480 0.02071 0.02100 0.03005 Eigenvalues --- 0.03147 0.04169 0.04524 0.04712 0.04776 Eigenvalues --- 0.05411 0.05465 0.05571 0.05590 0.05640 Eigenvalues --- 0.05685 0.11764 0.11781 0.13980 0.13992 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.22007 0.22125 0.22752 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25564 0.28950 Eigenvalues --- 0.29005 0.31785 0.31802 0.31848 0.31886 Eigenvalues --- 0.32104 0.32132 0.32139 0.32158 0.32191 Eigenvalues --- 0.32383 0.42117 0.43005 0.49294 0.50961 Eigenvalues --- 0.57413 0.62679 0.98511 0.98844 1.04901 RFO step: Lambda=-7.11256835D-03 EMin= 2.30002892D-03 Quartic linear search produced a step of 0.57561. Iteration 1 RMS(Cart)= 0.15279570 RMS(Int)= 0.00883880 Iteration 2 RMS(Cart)= 0.01608863 RMS(Int)= 0.00100398 Iteration 3 RMS(Cart)= 0.00011683 RMS(Int)= 0.00100262 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88629 -0.00239 -0.00838 -0.00504 -0.01342 2.87287 R2 2.70667 0.00663 0.01662 0.00834 0.02497 2.73163 R3 2.07690 -0.00392 -0.02008 -0.00060 -0.02068 2.05622 R4 2.08224 -0.00356 -0.01637 -0.00218 -0.01854 2.06369 R5 2.07942 -0.00307 -0.01528 -0.00068 -0.01596 2.06346 R6 2.07669 -0.00281 -0.01631 0.00153 -0.01479 2.06190 R7 2.07764 -0.00296 -0.01635 0.00079 -0.01556 2.06209 R8 2.57269 -0.00984 -0.01086 -0.01982 -0.03068 2.54201 R9 2.64282 0.03545 0.08857 0.00361 0.09218 2.73500 R10 2.30851 -0.01017 0.00885 -0.02466 -0.01581 2.29271 R11 2.30076 -0.00712 0.00509 -0.01617 -0.01109 2.28967 R12 2.63751 0.03498 0.08567 0.00516 0.09082 2.72834 R13 2.56165 -0.00987 -0.01481 -0.01594 -0.03076 2.53090 R14 2.31513 -0.00779 0.01500 -0.02671 -0.01171 2.30342 R15 2.69716 0.01005 0.01212 0.02474 0.03686 2.73401 R16 2.88366 -0.00200 -0.00940 -0.00204 -0.01144 2.87222 R17 2.07745 -0.00394 -0.02003 -0.00076 -0.02079 2.05666 R18 2.07965 -0.00422 -0.01877 -0.00324 -0.02201 2.05764 R19 2.07955 -0.00310 -0.01514 -0.00096 -0.01610 2.06344 R20 2.07527 -0.00315 -0.01706 0.00056 -0.01649 2.05878 R21 2.07823 -0.00302 -0.01638 0.00054 -0.01584 2.06239 A1 1.96092 0.00022 0.01387 -0.01555 -0.00161 1.95931 A2 1.91408 0.00183 0.00233 0.01956 0.02175 1.93582 A3 1.94916 -0.00008 -0.00301 0.00857 0.00537 1.95453 A4 1.83740 -0.00216 -0.01591 -0.02197 -0.03781 1.79958 A5 1.92645 -0.00028 -0.00015 -0.00566 -0.00586 1.92059 A6 1.87029 0.00040 0.00172 0.01522 0.01650 1.88679 A7 1.92779 -0.00167 -0.00207 -0.01597 -0.01812 1.90967 A8 1.95341 -0.00059 -0.00151 -0.00371 -0.00527 1.94814 A9 1.92734 -0.00014 -0.00495 0.00433 -0.00065 1.92670 A10 1.88106 0.00099 0.00200 0.00494 0.00685 1.88791 A11 1.88652 0.00085 0.00317 0.00427 0.00740 1.89391 A12 1.88560 0.00068 0.00385 0.00687 0.01072 1.89632 A13 2.09267 0.00211 0.01485 -0.00034 0.01451 2.10719 A14 2.12439 -0.01230 -0.02683 -0.05108 -0.08056 2.04384 A15 2.08119 0.00556 -0.00769 0.04081 0.03045 2.11164 A16 2.07760 0.00675 0.03452 0.01043 0.04230 2.11990 A17 2.02692 -0.01606 -0.05192 -0.04985 -0.10643 1.92049 A18 2.09569 0.00855 0.03427 0.02341 0.05304 2.14873 A19 2.15997 0.00758 0.01732 0.03266 0.04522 2.20519 A20 2.03496 -0.00097 -0.01676 0.00904 -0.00773 2.02724 A21 1.95665 0.00087 0.01142 -0.01204 -0.00054 1.95610 A22 1.83482 -0.00221 -0.01783 -0.01836 -0.03616 1.79866 A23 1.92088 -0.00108 -0.00389 -0.01831 -0.02225 1.89863 A24 1.92446 0.00159 0.00856 0.01694 0.02530 1.94976 A25 1.94236 -0.00028 -0.00509 0.00666 0.00127 1.94363 A26 1.88026 0.00105 0.00620 0.02548 0.03097 1.91123 A27 1.92457 -0.00177 -0.00360 -0.01521 -0.01890 1.90567 A28 1.94269 -0.00083 -0.00382 -0.00404 -0.00793 1.93476 A29 1.93222 -0.00001 -0.00441 0.00473 0.00030 1.93252 A30 1.88292 0.00118 0.00423 0.00542 0.00952 1.89244 A31 1.88538 0.00085 0.00382 0.00382 0.00760 1.89298 A32 1.89433 0.00069 0.00441 0.00582 0.01023 1.90456 A33 3.19973 0.00041 0.03585 0.00393 0.04011 3.23984 A34 3.16866 -0.00116 0.01950 -0.03528 -0.01526 3.15340 A35 3.15770 0.00133 0.01065 0.02819 0.03880 3.19651 A36 3.08767 -0.00111 -0.02754 -0.03831 -0.06583 3.02184 D1 3.06610 -0.00036 -0.00648 -0.00933 -0.01586 3.05024 D2 -1.12113 -0.00063 -0.00636 -0.01641 -0.02278 -1.14391 D3 0.98028 -0.00026 -0.00590 -0.00721 -0.01315 0.96712 D4 1.02911 0.00101 0.00331 0.01482 0.01824 1.04736 D5 3.12507 0.00074 0.00343 0.00775 0.01132 3.13639 D6 -1.05671 0.00111 0.00388 0.01695 0.02094 -1.03576 D7 -1.04148 -0.00061 0.00153 -0.02214 -0.02071 -1.06219 D8 1.05448 -0.00089 0.00165 -0.02922 -0.02763 1.02684 D9 -3.12730 -0.00052 0.00211 -0.02001 -0.01801 3.13787 D10 1.42058 0.00085 0.01594 0.08868 0.10462 1.52521 D11 -2.78023 0.00183 0.01662 0.09016 0.10670 -2.67353 D12 -0.76749 0.00100 0.00980 0.09338 0.10326 -0.66423 D13 0.02520 0.00174 0.00898 0.11938 0.12823 0.15343 D14 -3.11502 0.00012 0.01153 -0.01683 -0.00520 -3.12022 D15 -1.77176 -0.00112 -0.01124 -0.12561 -0.13637 -1.90813 D16 1.36915 0.00030 -0.00203 0.03321 0.03088 1.40003 D17 1.40089 -0.00011 0.00424 0.00125 0.00578 1.40667 D18 -1.74138 0.00131 0.01345 0.16007 0.17302 -1.56836 D19 3.13695 0.00143 -0.00418 0.10966 0.10563 -3.04060 D20 0.03293 -0.00093 0.01179 -0.08286 -0.07121 -0.03828 D21 1.41011 0.00000 0.00491 0.03313 0.03812 1.44822 D22 -2.78209 0.00102 0.01059 0.03562 0.04599 -2.73609 D23 -0.76174 0.00054 0.00613 0.04678 0.05306 -0.70869 D24 3.07821 -0.00010 -0.00403 -0.00805 -0.01212 3.06609 D25 -1.11587 -0.00032 -0.00360 -0.01391 -0.01749 -1.13336 D26 0.99275 -0.00001 -0.00362 -0.00604 -0.00968 0.98307 D27 1.04039 0.00109 0.00567 0.01137 0.01717 1.05756 D28 3.12950 0.00087 0.00609 0.00551 0.01179 3.14130 D29 -1.04507 0.00118 0.00607 0.01338 0.01960 -1.02547 D30 -1.04510 -0.00108 -0.00443 -0.03594 -0.04054 -1.08565 D31 1.04401 -0.00130 -0.00400 -0.04180 -0.04592 0.99809 D32 -3.13056 -0.00099 -0.00402 -0.03393 -0.03811 3.11451 Item Value Threshold Converged? Maximum Force 0.035449 0.000450 NO RMS Force 0.006572 0.000300 NO Maximum Displacement 0.662535 0.001800 NO RMS Displacement 0.159544 0.001200 NO Predicted change in Energy=-5.882907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035511 -0.048248 0.028455 2 6 0 0.939423 -0.841599 0.958356 3 1 0 1.071472 -0.291803 1.892495 4 1 0 0.514486 -1.818183 1.195492 5 1 0 1.919402 -0.989027 0.501581 6 8 0 -0.084075 -0.662509 -1.274581 7 6 0 -1.020392 -1.599281 -1.509649 8 6 0 -2.010504 -1.815764 -0.476457 9 6 0 -2.897657 -2.083263 0.304232 10 6 0 -4.016844 -2.269607 1.197079 11 8 0 -3.900756 -3.438384 1.840652 12 6 0 -5.018991 -3.820563 2.675312 13 6 0 -6.128878 -4.482663 1.875367 14 1 0 -6.911302 -4.819949 2.558268 15 1 0 -6.568554 -3.780775 1.167584 16 1 0 -5.748656 -5.348638 1.330746 17 1 0 -4.569767 -4.509947 3.387649 18 1 0 -5.381155 -2.938807 3.201579 19 8 0 -4.981714 -1.525111 1.219769 20 8 0 -1.110630 -2.133680 -2.595119 21 1 0 0.467409 0.924882 -0.196159 22 1 0 -0.955188 0.111425 0.459284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520256 0.000000 3 H 2.146434 1.091937 0.000000 4 H 2.173490 1.091110 1.768016 0.000000 5 H 2.158231 1.091209 1.771933 1.772795 0.000000 6 O 1.445517 2.462850 3.391619 2.791973 2.697274 7 C 2.426190 3.241297 4.202377 3.117940 3.613841 8 C 2.750495 3.421952 4.175280 3.028365 4.133306 9 C 3.580617 4.085682 4.635288 3.536571 4.943719 10 C 4.766728 5.163408 5.503297 4.553761 6.112497 11 O 5.501934 5.563189 5.884447 4.747172 6.454975 12 C 6.839897 6.879306 7.082280 6.067846 7.802819 13 C 7.815037 8.003695 8.331185 7.189991 8.880743 14 H 8.799278 8.945439 9.201742 8.124659 9.843133 15 H 7.670922 8.065498 8.430209 7.349966 8.960068 16 H 7.952778 8.073566 8.508895 7.190922 8.859619 17 H 7.238752 7.050490 7.200820 6.156360 7.926890 18 H 6.911173 7.027093 7.096247 6.327619 8.024323 19 O 5.364038 5.966187 6.214071 5.504062 6.959065 20 O 3.542007 4.301090 5.319094 4.136335 4.481169 21 H 1.088104 2.162443 2.491524 3.076250 2.501634 22 H 1.092059 2.178733 2.514764 2.534823 3.078319 6 7 8 9 10 6 O 0.000000 7 C 1.345173 0.000000 8 C 2.382883 1.447298 0.000000 9 C 3.525258 2.654906 1.211640 0.000000 10 C 4.915134 4.093219 2.651810 1.443773 0.000000 11 O 5.654840 4.785741 3.402197 2.281041 1.339292 12 C 7.066000 6.199740 4.796233 3.624953 2.365361 13 C 7.813795 6.772655 5.440995 4.320460 3.133429 14 H 8.864879 7.850062 6.500193 5.355322 4.090840 15 H 7.598436 6.535181 5.228763 4.135506 2.965759 16 H 7.799681 6.669483 5.451694 4.454728 3.535177 17 H 7.527324 6.712195 5.360948 4.265232 3.181736 18 H 7.299082 6.557915 5.113752 3.910797 2.515390 19 O 5.563519 4.811164 3.433621 2.343723 1.218919 20 O 2.227551 1.213248 2.323699 3.406207 4.779679 21 H 1.996731 3.210951 3.705369 4.541256 5.679296 22 H 2.089042 2.609111 2.388170 2.934942 3.948087 11 12 13 14 15 11 O 0.000000 12 C 1.446778 0.000000 13 C 2.460945 1.519914 0.000000 14 H 3.389260 2.143202 1.091927 0.000000 15 H 2.772616 2.162400 1.089458 1.769565 0.000000 16 H 2.706254 2.162241 1.091372 1.771460 1.776808 17 H 1.997253 1.088337 2.172226 2.503350 3.074984 18 H 2.072023 1.088858 2.168275 2.508763 2.501192 19 O 2.283546 2.718288 3.239275 4.046090 2.758406 20 O 5.400289 6.774828 7.119395 8.211044 6.830798 21 H 6.501351 7.801614 8.777458 9.748607 8.573668 22 H 4.815153 6.073368 7.062436 8.012458 6.867371 16 17 18 19 20 16 H 0.000000 17 H 2.514763 0.000000 18 H 3.072842 1.778048 0.000000 19 O 3.901265 3.711960 2.466912 0.000000 20 O 6.874566 7.307926 7.244813 5.468914 0.000000 21 H 8.962587 8.231294 7.789635 6.140054 4.195238 22 H 7.317723 6.557254 6.034341 4.412426 3.793947 21 22 21 H 0.000000 22 H 1.764965 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.087276 1.022487 0.541120 2 6 0 -3.097734 1.946641 -0.665947 3 1 0 -3.043192 2.983982 -0.329381 4 1 0 -2.248546 1.757500 -1.324449 5 1 0 -4.018234 1.815639 -1.237134 6 8 0 -3.279145 -0.361996 0.172454 7 6 0 -2.231036 -1.135791 -0.162505 8 6 0 -0.909822 -0.584910 0.051024 9 6 0 0.244040 -0.242459 0.190316 10 6 0 1.598248 0.147139 0.504663 11 8 0 2.260622 0.451691 -0.618819 12 6 0 3.671379 0.736005 -0.470170 13 6 0 4.509089 -0.531749 -0.435812 14 1 0 5.566638 -0.262219 -0.400476 15 1 0 4.275720 -1.127011 0.446298 16 1 0 4.335557 -1.133680 -1.329489 17 1 0 3.893732 1.341908 -1.346479 18 1 0 3.816087 1.331530 0.429843 19 8 0 2.076301 0.051725 1.621858 20 8 0 -2.388979 -2.292162 -0.493914 21 1 0 -3.935412 1.224313 1.192197 22 1 0 -2.174067 1.129796 1.130295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7949513 0.3660249 0.3365495 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 655.1562640155 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999932 0.008365 -0.004916 -0.006536 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.703093357 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001747580 0.001718930 -0.000195124 2 6 -0.000983030 0.000572067 -0.002557346 3 1 0.000488401 0.001115649 0.002292370 4 1 -0.001247146 -0.002184238 0.000388052 5 1 0.001960619 -0.000551300 -0.000624490 6 8 0.003668054 -0.004606714 0.002052106 7 6 -0.004876204 0.009504535 -0.014678191 8 6 -0.001216449 -0.006526804 0.002639420 9 6 0.004071409 0.007095154 0.001562592 10 6 -0.015402911 -0.004325231 -0.013343631 11 8 0.001873988 0.002090179 0.002729549 12 6 -0.001327485 -0.002052552 0.002618256 13 6 0.002754496 0.000647114 0.000251778 14 1 -0.001939222 -0.000910463 0.001374029 15 1 -0.001128600 0.001504152 -0.001607792 16 1 0.000423814 -0.001755854 -0.001229569 17 1 -0.000439538 -0.001862681 0.002578986 18 1 -0.000796237 0.002135680 0.001256334 19 8 0.009730736 -0.002072329 0.005807691 20 8 0.002972604 -0.002232538 0.007757680 21 1 0.001116735 0.003131198 0.000512096 22 1 -0.001451615 -0.000433955 0.000415204 ------------------------------------------------------------------- Cartesian Forces: Max 0.015402911 RMS 0.004344423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008860262 RMS 0.002929990 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.96D-03 DEPred=-5.88D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 8.4853D-01 1.3294D+00 Trust test= 8.44D-01 RLast= 4.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00308 0.00909 0.01107 Eigenvalues --- 0.01476 0.01537 0.02051 0.02102 0.03097 Eigenvalues --- 0.03325 0.04286 0.04432 0.04727 0.04853 Eigenvalues --- 0.05463 0.05498 0.05514 0.05656 0.05689 Eigenvalues --- 0.05728 0.11873 0.11897 0.13948 0.13961 Eigenvalues --- 0.15852 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16014 0.20236 0.22052 0.22396 0.24851 Eigenvalues --- 0.24957 0.25000 0.25359 0.25831 0.28924 Eigenvalues --- 0.29001 0.31760 0.31797 0.31843 0.31874 Eigenvalues --- 0.32102 0.32134 0.32139 0.32162 0.32191 Eigenvalues --- 0.32498 0.38890 0.43000 0.47440 0.50946 Eigenvalues --- 0.53524 0.62678 0.98556 0.99187 1.04860 RFO step: Lambda=-8.97503980D-03 EMin= 2.30060230D-03 Quartic linear search produced a step of -0.24646. Iteration 1 RMS(Cart)= 0.11831574 RMS(Int)= 0.01575195 Iteration 2 RMS(Cart)= 0.08984687 RMS(Int)= 0.00504282 Iteration 3 RMS(Cart)= 0.00344580 RMS(Int)= 0.00489093 Iteration 4 RMS(Cart)= 0.00000864 RMS(Int)= 0.00489093 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00489093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87287 0.00035 0.00331 -0.00981 -0.00651 2.86635 R2 2.73163 0.00175 -0.00615 0.02341 0.01727 2.74890 R3 2.05622 0.00314 0.00510 -0.00836 -0.00327 2.05295 R4 2.06369 0.00142 0.00457 -0.01103 -0.00646 2.05723 R5 2.06346 0.00260 0.00393 -0.00615 -0.00222 2.06124 R6 2.06190 0.00253 0.00364 -0.00519 -0.00154 2.06036 R7 2.06209 0.00210 0.00383 -0.00686 -0.00302 2.05906 R8 2.54201 0.00322 0.00756 -0.02096 -0.01339 2.52862 R9 2.73500 0.00659 -0.02272 0.08176 0.05903 2.79403 R10 2.29271 -0.00618 0.00390 -0.01945 -0.01555 2.27715 R11 2.28967 0.00271 0.00273 -0.00796 -0.00521 2.28446 R12 2.72834 0.00600 -0.02238 0.08007 0.05768 2.78602 R13 2.53090 0.00396 0.00758 -0.01963 -0.01205 2.51884 R14 2.30342 -0.00886 0.00289 -0.01835 -0.01546 2.28796 R15 2.73401 0.00553 -0.00908 0.04091 0.03183 2.76584 R16 2.87222 0.00078 0.00282 -0.00686 -0.00404 2.86818 R17 2.05666 0.00269 0.00512 -0.00954 -0.00442 2.05224 R18 2.05764 0.00260 0.00542 -0.01093 -0.00550 2.05214 R19 2.06344 0.00253 0.00397 -0.00642 -0.00245 2.06099 R20 2.05878 0.00247 0.00406 -0.00672 -0.00266 2.05612 R21 2.06239 0.00215 0.00390 -0.00695 -0.00305 2.05934 A1 1.95931 -0.00287 0.00040 -0.01311 -0.01274 1.94657 A2 1.93582 0.00032 -0.00536 0.02171 0.01635 1.95217 A3 1.95453 0.00039 -0.00132 0.00109 -0.00036 1.95417 A4 1.79958 0.00193 0.00932 -0.01468 -0.00530 1.79429 A5 1.92059 0.00058 0.00144 -0.00898 -0.00763 1.91297 A6 1.88679 -0.00017 -0.00407 0.01396 0.00989 1.89668 A7 1.90967 0.00029 0.00446 -0.01313 -0.00865 1.90102 A8 1.94814 -0.00064 0.00130 -0.00783 -0.00654 1.94160 A9 1.92670 0.00059 0.00016 0.00291 0.00308 1.92977 A10 1.88791 0.00008 -0.00169 0.00556 0.00384 1.89175 A11 1.89391 -0.00028 -0.00182 0.00554 0.00373 1.89764 A12 1.89632 -0.00004 -0.00264 0.00750 0.00486 1.90118 A13 2.10719 0.00461 -0.00358 0.02485 0.02129 2.12847 A14 2.04384 0.00490 0.01985 -0.03955 -0.03390 2.00994 A15 2.11164 -0.00077 -0.00750 0.03770 0.01593 2.12756 A16 2.11990 -0.00294 -0.01043 0.03521 0.01053 2.13043 A17 1.92049 0.00540 0.02623 -0.05433 -0.05023 1.87026 A18 2.14873 -0.00069 -0.01307 0.05433 0.01870 2.16743 A19 2.20519 -0.00296 -0.01115 0.04434 0.01116 2.21635 A20 2.02724 0.00234 0.00190 0.00229 0.00420 2.03143 A21 1.95610 -0.00286 0.00013 -0.01019 -0.01010 1.94600 A22 1.79866 0.00228 0.00891 -0.01265 -0.00370 1.79496 A23 1.89863 0.00065 0.00548 -0.01739 -0.01195 1.88668 A24 1.94976 -0.00043 -0.00624 0.01691 0.01069 1.96045 A25 1.94363 0.00084 -0.00031 0.00159 0.00121 1.94484 A26 1.91123 -0.00037 -0.00763 0.02068 0.01311 1.92434 A27 1.90567 0.00028 0.00466 -0.01409 -0.00943 1.89624 A28 1.93476 0.00005 0.00195 -0.00614 -0.00419 1.93057 A29 1.93252 0.00045 -0.00007 0.00294 0.00288 1.93540 A30 1.89244 -0.00022 -0.00235 0.00637 0.00401 1.89646 A31 1.89298 -0.00033 -0.00187 0.00467 0.00281 1.89579 A32 1.90456 -0.00026 -0.00252 0.00656 0.00404 1.90860 A33 3.23984 0.00405 -0.00988 0.05123 0.03995 3.27979 A34 3.15340 0.00609 0.00376 0.05541 0.05767 3.21107 A35 3.19651 -0.00249 -0.00956 0.00811 -0.00055 3.19596 A36 3.02184 0.00134 0.01623 -0.00072 0.01590 3.03774 D1 3.05024 0.00072 0.00391 0.00070 0.00457 3.05481 D2 -1.14391 0.00061 0.00561 -0.00594 -0.00035 -1.14426 D3 0.96712 0.00053 0.00324 0.00031 0.00352 0.97064 D4 1.04736 -0.00012 -0.00450 0.01330 0.00882 1.05618 D5 3.13639 -0.00024 -0.00279 0.00666 0.00390 3.14029 D6 -1.03576 -0.00032 -0.00516 0.01290 0.00777 -1.02800 D7 -1.06219 -0.00040 0.00510 -0.02045 -0.01535 -1.07754 D8 1.02684 -0.00052 0.00681 -0.02710 -0.02027 1.00657 D9 3.13787 -0.00060 0.00444 -0.02085 -0.01641 3.12147 D10 1.52521 -0.00062 -0.02579 0.03964 0.01390 1.53911 D11 -2.67353 -0.00051 -0.02630 0.05010 0.02384 -2.64970 D12 -0.66423 0.00054 -0.02545 0.05475 0.02923 -0.63500 D13 0.15343 -0.00474 -0.03160 -0.10161 -0.13289 0.02054 D14 -3.12022 0.00506 0.00128 0.18151 0.18241 -2.93781 D15 -1.90813 0.00697 0.03361 0.26809 0.29976 -1.60837 D16 1.40003 -0.00067 -0.00761 -0.01843 -0.02607 1.37396 D17 1.40667 0.00033 -0.00142 0.00911 0.00778 1.41445 D18 -1.56836 -0.00731 -0.04264 -0.27741 -0.31805 -1.88641 D19 -3.04060 -0.00731 -0.02603 -0.17780 -0.20047 3.04211 D20 -0.03828 0.00650 0.01755 0.17535 0.18955 0.15127 D21 1.44822 0.00021 -0.00939 0.02015 0.01080 1.45902 D22 -2.73609 -0.00036 -0.01134 0.02751 0.01622 -2.71987 D23 -0.70869 0.00062 -0.01308 0.03743 0.02426 -0.68443 D24 3.06609 0.00047 0.00299 0.00170 0.00466 3.07076 D25 -1.13336 0.00041 0.00431 -0.00314 0.00116 -1.13220 D26 0.98307 0.00042 0.00239 0.00301 0.00538 0.98845 D27 1.05756 -0.00031 -0.00423 0.01318 0.00895 1.06651 D28 3.14130 -0.00037 -0.00291 0.00835 0.00544 -3.13645 D29 -1.02547 -0.00036 -0.00483 0.01449 0.00967 -1.01580 D30 -1.08565 -0.00014 0.00999 -0.02698 -0.01698 -1.10263 D31 0.99809 -0.00019 0.01132 -0.03182 -0.02048 0.97760 D32 3.11451 -0.00018 0.00939 -0.02567 -0.01626 3.09825 Item Value Threshold Converged? Maximum Force 0.008860 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.448346 0.001800 NO RMS Displacement 0.178507 0.001200 NO Predicted change in Energy=-6.546789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058850 -0.054079 0.084883 2 6 0 0.818880 -0.976000 1.019295 3 1 0 0.938767 -0.481292 1.983998 4 1 0 0.280075 -1.910698 1.176676 5 1 0 1.805980 -1.200557 0.616240 6 8 0 -0.032451 -0.610237 -1.256153 7 6 0 -1.029279 -1.426252 -1.618005 8 6 0 -2.035149 -1.693941 -0.567941 9 6 0 -2.948926 -1.996896 0.163243 10 6 0 -4.159170 -2.269513 0.959825 11 8 0 -3.917544 -3.364919 1.679801 12 6 0 -4.946530 -3.747277 2.647881 13 6 0 -6.054921 -4.551278 1.993128 14 1 0 -6.755560 -4.872162 2.764884 15 1 0 -6.591138 -3.943819 1.266961 16 1 0 -5.653450 -5.435323 1.498297 17 1 0 -4.388984 -4.329649 3.375463 18 1 0 -5.331357 -2.841362 3.106691 19 8 0 -5.062100 -1.478522 1.117739 20 8 0 -1.000306 -2.048387 -2.649594 21 1 0 0.586691 0.881398 -0.077840 22 1 0 -0.939741 0.169270 0.456463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516809 0.000000 3 H 2.136212 1.090761 0.000000 4 H 2.165176 1.090293 1.768854 0.000000 5 H 2.156204 1.089608 1.772050 1.773915 0.000000 6 O 1.454656 2.456870 3.385036 2.776243 2.689640 7 C 2.442685 3.251733 4.211956 3.123993 3.616833 8 C 2.738642 3.343686 4.102083 2.907049 4.049690 9 C 3.581535 3.996425 4.552621 3.385398 4.842364 10 C 4.844107 5.143704 5.498693 4.458999 6.069904 11 O 5.414530 5.345738 5.656112 4.470783 6.210826 12 C 6.727741 6.600925 6.763440 5.731916 7.497315 13 C 7.825880 7.808976 8.091758 6.911688 8.655456 14 H 8.765416 8.694786 8.893379 7.796976 9.560195 15 H 7.794212 7.986092 8.318817 7.166262 8.857795 16 H 7.974077 7.874393 8.260488 6.908918 8.622898 17 H 6.992256 6.627241 6.717957 5.699658 7.468742 18 H 6.778982 6.757381 6.792998 6.006601 7.735384 19 O 5.414790 5.903231 6.144532 5.359951 6.891973 20 O 3.546328 4.233226 5.261746 4.037162 4.388591 21 H 1.086376 2.169688 2.496409 3.076301 2.510568 22 H 1.088642 2.172825 2.507067 2.516530 3.072611 6 7 8 9 10 6 O 0.000000 7 C 1.338090 0.000000 8 C 2.378834 1.478535 0.000000 9 C 3.527511 2.680209 1.208883 0.000000 10 C 4.969262 4.141559 2.678958 1.474298 0.000000 11 O 5.594823 4.793332 3.374599 2.260455 1.332915 12 C 7.016457 6.239374 4.799357 3.636988 2.377657 13 C 7.896821 6.932759 5.557159 4.418207 3.141343 14 H 8.918124 7.992140 6.594777 5.433798 4.095517 15 H 7.777870 6.752441 5.402393 4.274859 2.968519 16 H 7.903422 6.867820 5.599945 4.573795 3.541917 17 H 7.366496 6.682219 5.295085 4.223015 3.183124 18 H 7.217390 6.544704 5.067985 3.879818 2.511984 19 O 5.629089 4.873465 3.471361 2.375980 1.210737 20 O 2.224118 1.205018 2.351556 3.422254 4.801586 21 H 1.999183 3.210719 3.707643 4.565445 5.790354 22 H 2.088985 2.618611 2.391836 2.969019 4.070105 11 12 13 14 15 11 O 0.000000 12 C 1.463621 0.000000 13 C 2.464549 1.517778 0.000000 14 H 3.391684 2.133459 1.090628 0.000000 15 H 2.766526 2.156456 1.088050 1.769923 0.000000 16 H 2.707930 2.161199 1.089758 1.770887 1.776896 17 H 2.007045 1.085998 2.176078 2.503560 3.073130 18 H 2.075811 1.085946 2.165036 2.503864 2.487381 19 O 2.276931 2.738967 3.345719 4.134935 2.904810 20 O 5.383976 6.820715 7.305372 8.391259 7.084453 21 H 6.434956 7.711727 8.826885 9.751574 8.752854 22 H 4.780623 6.016311 7.128112 8.035458 7.036526 16 17 18 19 20 16 H 0.000000 17 H 2.518957 0.000000 18 H 3.069089 1.781937 0.000000 19 O 4.018805 3.698557 2.426059 0.000000 20 O 7.094229 7.279327 7.247181 5.569175 0.000000 21 H 9.018012 7.989847 7.682674 6.237585 4.209052 22 H 7.397022 6.376371 5.947596 4.488467 3.816970 21 22 21 H 0.000000 22 H 1.767089 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.045742 1.093268 0.558617 2 6 0 -2.877671 2.024240 -0.627028 3 1 0 -2.771813 3.046559 -0.261763 4 1 0 -1.988224 1.771580 -1.204770 5 1 0 -3.748933 1.974315 -1.279452 6 8 0 -3.308311 -0.272414 0.132010 7 6 0 -2.319593 -1.138593 -0.118299 8 6 0 -0.954307 -0.613395 0.096707 9 6 0 0.216587 -0.350663 0.242921 10 6 0 1.641053 -0.131185 0.553211 11 8 0 2.207696 0.378506 -0.540312 12 6 0 3.604637 0.796745 -0.414537 13 6 0 4.554120 -0.373194 -0.597228 14 1 0 5.578177 0.000793 -0.567013 15 1 0 4.425116 -1.099703 0.202394 16 1 0 4.389875 -0.860575 -1.557984 17 1 0 3.706631 1.537667 -1.201952 18 1 0 3.731134 1.262228 0.558398 19 8 0 2.104887 -0.152827 1.671368 20 8 0 -2.520455 -2.193720 -0.664586 21 1 0 -3.928955 1.337226 1.142254 22 1 0 -2.178056 1.110207 1.215864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7654122 0.3659880 0.3382549 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 654.5232530271 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999396 -0.033792 -0.000110 0.008048 Ang= -3.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.698154259 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835110 -0.001330819 -0.006962586 2 6 -0.001241793 0.001466122 -0.002152971 3 1 0.000993535 0.000789812 0.003441264 4 1 -0.001106515 -0.002285882 0.000524853 5 1 0.002818214 -0.000899075 -0.000778940 6 8 0.004623578 0.007907067 -0.002944324 7 6 0.007338363 -0.018980445 0.027216134 8 6 0.002236078 0.004285409 -0.018972035 9 6 -0.021359731 -0.000801964 -0.002066724 10 6 0.031626745 0.019440317 0.014219645 11 8 -0.011987206 -0.014307139 0.003094144 12 6 0.003969216 0.000375642 -0.006484535 13 6 0.003633762 0.001123286 0.002441400 14 1 -0.003213493 -0.001558749 0.001473253 15 1 -0.002300749 0.001606054 -0.002488707 16 1 0.000695587 -0.002486047 -0.001620703 17 1 0.000536957 -0.002258824 0.003409146 18 1 -0.001028576 0.003380605 0.002600901 19 8 -0.006765679 -0.005842113 -0.009584726 20 8 -0.007390946 0.005859713 -0.007365897 21 1 0.001995539 0.003733494 0.001570420 22 1 -0.003237776 0.000783534 0.001430988 ------------------------------------------------------------------- Cartesian Forces: Max 0.031626745 RMS 0.008366997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015521566 RMS 0.005178450 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 4.94D-03 DEPred=-6.55D-03 R=-7.54D-01 Trust test=-7.54D-01 RLast= 5.87D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00308 0.01014 0.01409 Eigenvalues --- 0.01476 0.01881 0.02069 0.02099 0.03096 Eigenvalues --- 0.03937 0.04424 0.04805 0.04933 0.05303 Eigenvalues --- 0.05443 0.05492 0.05519 0.05741 0.05793 Eigenvalues --- 0.11677 0.11822 0.11965 0.13856 0.13906 Eigenvalues --- 0.15907 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.20949 0.21887 0.22094 0.24637 Eigenvalues --- 0.24853 0.24998 0.25023 0.25614 0.28927 Eigenvalues --- 0.28999 0.31702 0.31796 0.31809 0.31860 Eigenvalues --- 0.32092 0.32109 0.32136 0.32139 0.32191 Eigenvalues --- 0.32197 0.37587 0.42969 0.47678 0.50981 Eigenvalues --- 0.52397 0.62671 0.98255 0.98813 1.04400 RFO step: Lambda=-2.04606157D-03 EMin= 2.30057695D-03 Quartic linear search produced a step of -0.66413. Iteration 1 RMS(Cart)= 0.08031776 RMS(Int)= 0.00343536 Iteration 2 RMS(Cart)= 0.01343860 RMS(Int)= 0.00150532 Iteration 3 RMS(Cart)= 0.00003939 RMS(Int)= 0.00150518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86635 0.00185 0.00433 0.00332 0.00765 2.87400 R2 2.74890 -0.00183 -0.01147 0.00091 -0.01056 2.73834 R3 2.05295 0.00395 0.00217 0.01145 0.01362 2.06658 R4 2.05723 0.00362 0.00429 0.00727 0.01156 2.06879 R5 2.06124 0.00344 0.00148 0.00954 0.01102 2.07226 R6 2.06036 0.00258 0.00102 0.00843 0.00946 2.06981 R7 2.05906 0.00303 0.00201 0.00799 0.00999 2.06906 R8 2.52862 0.00766 0.00889 0.01041 0.01930 2.54792 R9 2.79403 -0.00785 -0.03920 0.00218 -0.03703 2.75700 R10 2.27715 0.00310 0.01033 -0.00255 0.00778 2.28493 R11 2.28446 0.00815 0.00346 0.00528 0.00874 2.29319 R12 2.78602 -0.00852 -0.03831 0.00112 -0.03719 2.74883 R13 2.51884 0.01116 0.00800 0.01349 0.02149 2.54034 R14 2.28796 -0.00002 0.01027 -0.00545 0.00482 2.29278 R15 2.76584 -0.00210 -0.02114 0.00632 -0.01482 2.75103 R16 2.86818 0.00165 0.00268 0.00404 0.00672 2.87491 R17 2.05224 0.00377 0.00294 0.01028 0.01322 2.06546 R18 2.05214 0.00428 0.00366 0.01070 0.01435 2.06649 R19 2.06099 0.00357 0.00163 0.00953 0.01116 2.07215 R20 2.05612 0.00369 0.00177 0.00949 0.01125 2.06737 R21 2.05934 0.00301 0.00203 0.00811 0.01014 2.06948 A1 1.94657 -0.00223 0.00846 -0.01245 -0.00396 1.94260 A2 1.95217 -0.00107 -0.01086 0.00007 -0.01079 1.94138 A3 1.95417 0.00063 0.00024 -0.00346 -0.00317 1.95101 A4 1.79429 0.00239 0.00352 0.02128 0.02476 1.81904 A5 1.91297 0.00063 0.00507 -0.00345 0.00166 1.91462 A6 1.89668 -0.00018 -0.00657 0.00002 -0.00660 1.89008 A7 1.90102 0.00161 0.00575 0.00587 0.01161 1.91263 A8 1.94160 -0.00004 0.00434 -0.00329 0.00106 1.94266 A9 1.92977 0.00030 -0.00204 0.00326 0.00120 1.93097 A10 1.89175 -0.00071 -0.00255 -0.00160 -0.00414 1.88761 A11 1.89764 -0.00086 -0.00248 -0.00200 -0.00450 1.89314 A12 1.90118 -0.00034 -0.00323 -0.00233 -0.00556 1.89562 A13 2.12847 0.00089 -0.01414 0.01381 -0.00033 2.12814 A14 2.00994 0.01230 0.02251 0.02968 0.05567 2.06561 A15 2.12756 -0.00182 -0.01058 -0.00872 -0.01582 2.11174 A16 2.13043 -0.00665 -0.00699 -0.02132 -0.02483 2.10560 A17 1.87026 0.01514 0.03336 0.03178 0.07253 1.94279 A18 2.16743 -0.00549 -0.01242 -0.01796 -0.02298 2.14445 A19 2.21635 -0.00341 -0.00741 -0.02061 -0.02063 2.19572 A20 2.03143 0.00081 -0.00279 0.00768 0.00490 2.03633 A21 1.94600 -0.00117 0.00671 -0.00952 -0.00277 1.94323 A22 1.79496 0.00152 0.00246 0.01929 0.02173 1.81668 A23 1.88668 0.00019 0.00794 0.00112 0.00909 1.89577 A24 1.96045 -0.00082 -0.00710 -0.00549 -0.01260 1.94785 A25 1.94484 0.00086 -0.00080 0.00150 0.00074 1.94557 A26 1.92434 -0.00053 -0.00871 -0.00567 -0.01448 1.90986 A27 1.89624 0.00197 0.00626 0.00634 0.01258 1.90882 A28 1.93057 0.00044 0.00278 0.00106 0.00383 1.93440 A29 1.93540 0.00021 -0.00191 0.00243 0.00051 1.93591 A30 1.89646 -0.00119 -0.00267 -0.00392 -0.00661 1.88985 A31 1.89579 -0.00091 -0.00187 -0.00279 -0.00468 1.89111 A32 1.90860 -0.00056 -0.00269 -0.00326 -0.00594 1.90266 A33 3.27979 -0.01481 -0.02653 -0.05573 -0.08213 3.19766 A34 3.21107 -0.01552 -0.03830 -0.04081 -0.07913 3.13194 A35 3.19596 0.00529 0.00036 0.00474 0.00478 3.20075 A36 3.03774 0.00496 -0.01056 0.08535 0.07461 3.11235 D1 3.05481 0.00040 -0.00303 0.00632 0.00331 3.05812 D2 -1.14426 0.00052 0.00023 0.00608 0.00632 -1.13794 D3 0.97064 0.00027 -0.00234 0.00313 0.00081 0.97145 D4 1.05618 -0.00052 -0.00586 -0.01241 -0.01826 1.03791 D5 3.14029 -0.00040 -0.00259 -0.01265 -0.01526 3.12504 D6 -1.02800 -0.00065 -0.00516 -0.01559 -0.02077 -1.04876 D7 -1.07754 0.00004 0.01020 -0.00996 0.00024 -1.07731 D8 1.00657 0.00016 0.01346 -0.01020 0.00325 1.00982 D9 3.12147 -0.00009 0.01090 -0.01314 -0.00226 3.11920 D10 1.53911 0.00048 -0.00923 -0.01766 -0.02692 1.51219 D11 -2.64970 -0.00048 -0.01583 -0.01119 -0.02707 -2.67677 D12 -0.63500 0.00078 -0.01941 -0.00193 -0.02127 -0.65627 D13 0.02054 0.00938 0.08826 -0.02650 0.06233 0.08287 D14 -2.93781 -0.01274 -0.12114 -0.02228 -0.14399 -3.08180 D15 -1.60837 -0.01077 -0.19908 0.06551 -0.13338 -1.74176 D16 1.37396 0.00146 0.01732 0.00267 0.02032 1.39428 D17 1.41445 -0.00076 -0.00517 0.00635 0.00086 1.41530 D18 -1.88641 0.01147 0.21123 -0.05649 0.15456 -1.73185 D19 3.04211 0.01287 0.13314 -0.02989 0.10296 -3.13811 D20 0.15127 -0.01310 -0.12589 0.00003 -0.12557 0.02569 D21 1.45902 0.00017 -0.00717 -0.00264 -0.00985 1.44918 D22 -2.71987 -0.00048 -0.01077 -0.00246 -0.01329 -2.73316 D23 -0.68443 -0.00028 -0.01611 0.00084 -0.01518 -0.69961 D24 3.07076 0.00026 -0.00310 0.00263 -0.00046 3.07030 D25 -1.13220 0.00028 -0.00077 0.00238 0.00162 -1.13058 D26 0.98845 0.00001 -0.00358 0.00062 -0.00296 0.98549 D27 1.06651 -0.00038 -0.00594 -0.01198 -0.01791 1.04860 D28 -3.13645 -0.00036 -0.00361 -0.01223 -0.01583 3.13091 D29 -1.01580 -0.00063 -0.00642 -0.01399 -0.02041 -1.03621 D30 -1.10263 0.00028 0.01128 -0.00150 0.00976 -1.09286 D31 0.97760 0.00031 0.01360 -0.00175 0.01184 0.98945 D32 3.09825 0.00004 0.01080 -0.00351 0.00727 3.10552 Item Value Threshold Converged? Maximum Force 0.015522 0.000450 NO RMS Force 0.005178 0.000300 NO Maximum Displacement 0.260534 0.001800 NO RMS Displacement 0.079965 0.001200 NO Predicted change in Energy=-2.800221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069068 -0.036023 0.042672 2 6 0 0.815230 -0.917958 1.031833 3 1 0 0.933807 -0.384939 1.982802 4 1 0 0.269161 -1.847100 1.227231 5 1 0 1.809594 -1.170822 0.649604 6 8 0 -0.010928 -0.659984 -1.262728 7 6 0 -1.000311 -1.517905 -1.583674 8 6 0 -2.069599 -1.735816 -0.615351 9 6 0 -2.983647 -1.994347 0.139813 10 6 0 -4.084037 -2.264831 1.051898 11 8 0 -3.894235 -3.416633 1.718561 12 6 0 -4.932104 -3.803598 2.663220 13 6 0 -6.083180 -4.509613 1.962482 14 1 0 -6.809583 -4.850585 2.709787 15 1 0 -6.593500 -3.831145 1.272482 16 1 0 -5.725779 -5.382313 1.405746 17 1 0 -4.419745 -4.467517 3.364171 18 1 0 -5.273515 -2.909596 3.192398 19 8 0 -5.026823 -1.513272 1.187481 20 8 0 -1.016965 -2.076023 -2.656163 21 1 0 0.607070 0.898621 -0.138774 22 1 0 -0.937342 0.209902 0.396445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520857 0.000000 3 H 2.152584 1.096591 0.000000 4 H 2.173296 1.095297 1.774980 0.000000 5 H 2.164617 1.094897 1.778211 1.778747 0.000000 6 O 1.449067 2.452366 3.391407 2.772650 2.689287 7 C 2.446334 3.239908 4.212384 3.101793 3.606046 8 C 2.810016 3.421161 4.194725 2.979478 4.119158 9 C 3.628160 4.047935 4.618793 3.432917 4.890117 10 C 4.820208 5.081071 5.438688 4.376708 6.007793 11 O 5.472193 5.375317 5.707099 4.476461 6.222540 12 C 6.787755 6.634771 6.823424 5.739609 7.512434 13 C 7.845307 7.832889 8.139499 6.926890 8.669894 14 H 8.809617 8.741787 8.968310 7.831188 9.595583 15 H 7.765643 7.964537 8.309106 7.143851 8.836136 16 H 8.001315 7.928119 8.346066 6.961962 8.665464 17 H 7.128811 6.741226 6.872855 5.780912 7.552598 18 H 6.835305 6.760730 6.809395 5.975955 7.723961 19 O 5.427795 5.874368 6.118396 5.306643 6.866089 20 O 3.553136 4.277776 5.308980 4.097227 4.442625 21 H 1.093585 2.171086 2.501074 3.085310 2.519960 22 H 1.094759 2.178829 2.524196 2.525294 3.084826 6 7 8 9 10 6 O 0.000000 7 C 1.348301 0.000000 8 C 2.411356 1.458941 0.000000 9 C 3.547493 2.670398 1.213506 0.000000 10 C 4.952095 4.124743 2.667871 1.454620 0.000000 11 O 5.618475 4.783797 3.406110 2.311820 1.344288 12 C 7.036572 6.222499 4.818578 3.665714 2.383984 13 C 7.879966 6.881940 5.517972 4.388142 3.140826 14 H 8.919850 7.955388 6.574632 5.422236 4.106497 15 H 7.733939 6.692718 5.331042 4.205687 2.966379 16 H 7.879128 6.797082 5.545217 4.538743 3.541076 17 H 7.439299 6.698799 5.368610 4.309922 3.211095 18 H 7.252842 6.558044 5.112904 3.924213 2.532256 19 O 5.647196 4.887956 3.470577 2.345977 1.213288 20 O 2.226867 1.209133 2.321355 3.419355 4.815838 21 H 2.018525 3.242069 3.785755 4.619538 5.782008 22 H 2.089928 2.628718 2.468107 3.018599 4.056551 11 12 13 14 15 11 O 0.000000 12 C 1.455780 0.000000 13 C 2.458777 1.521336 0.000000 14 H 3.396763 2.150180 1.096534 0.000000 15 H 2.767099 2.166829 1.094005 1.775330 0.000000 16 H 2.704867 2.168755 1.095124 1.777045 1.782364 17 H 2.022017 1.092993 2.175665 2.507246 3.083074 18 H 2.081272 1.093540 2.174466 2.521875 2.505532 19 O 2.277626 2.726238 3.270256 4.078395 2.798971 20 O 5.405009 6.827054 7.274667 8.369351 7.043611 21 H 6.506371 7.787458 8.855717 9.806856 8.729865 22 H 4.862403 6.099555 7.155833 8.089703 7.006399 16 17 18 19 20 16 H 0.000000 17 H 2.525472 0.000000 18 H 3.083990 1.784810 0.000000 19 O 3.937722 3.719420 2.455661 0.000000 20 O 7.042981 7.317279 7.281395 5.582942 0.000000 21 H 9.052108 8.144627 7.757610 6.270322 4.221758 22 H 7.431062 6.543147 6.029180 4.507651 3.814473 21 22 21 H 0.000000 22 H 1.773698 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.082359 1.083588 0.547721 2 6 0 -2.893521 2.025801 -0.631084 3 1 0 -2.806355 3.056655 -0.267416 4 1 0 -1.984534 1.783927 -1.192256 5 1 0 -3.749594 1.969190 -1.311330 6 8 0 -3.313396 -0.276099 0.103122 7 6 0 -2.297589 -1.123454 -0.157726 8 6 0 -0.935835 -0.678129 0.117631 9 6 0 0.227455 -0.380625 0.293254 10 6 0 1.612180 -0.009871 0.540231 11 8 0 2.223245 0.379223 -0.592163 12 6 0 3.620137 0.773101 -0.478809 13 6 0 4.540984 -0.437478 -0.510504 14 1 0 5.584535 -0.101024 -0.496789 15 1 0 4.374723 -1.075753 0.362313 16 1 0 4.380679 -1.027014 -1.419374 17 1 0 3.783356 1.425530 -1.340394 18 1 0 3.746996 1.348548 0.442384 19 8 0 2.114089 -0.036649 1.644513 20 8 0 -2.507872 -2.234322 -0.586395 21 1 0 -3.981224 1.336566 1.116907 22 1 0 -2.225822 1.108549 1.229057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7595871 0.3657595 0.3367235 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.4501214690 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.58D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.016522 0.000358 0.007197 Ang= -2.07 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999854 0.017038 0.000476 -0.000907 Ang= 1.96 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.705208627 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232450 -0.000730705 -0.000079555 2 6 0.000243002 0.000139044 0.000416484 3 1 0.000120265 -0.000401855 -0.000230999 4 1 0.000122351 0.000401188 -0.000108196 5 1 -0.000370093 0.000106316 0.000093363 6 8 -0.000584322 -0.001284387 0.000381119 7 6 -0.000754679 0.002065848 -0.001368609 8 6 0.000334381 0.001143734 0.002180778 9 6 0.001637347 -0.003040535 0.001179175 10 6 -0.001048382 0.002050898 0.001309986 11 8 0.001657388 -0.000322484 -0.001704793 12 6 -0.000946562 0.001088576 -0.000324500 13 6 0.000036545 0.000049519 0.000092132 14 1 0.000154314 0.000030442 -0.000379053 15 1 0.000178366 -0.000253172 0.000306756 16 1 -0.000044659 0.000349011 0.000210134 17 1 0.000525312 0.000670101 -0.000907126 18 1 0.000260904 -0.000334920 -0.000430735 19 8 -0.000053265 -0.000452264 -0.000633055 20 8 0.000376209 -0.000242389 0.000552691 21 1 -0.000536471 -0.000844307 -0.000605107 22 1 -0.000075501 -0.000187659 0.000049111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040535 RMS 0.000880468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004184860 RMS 0.001153055 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -2.12D-03 DEPred=-2.80D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 7.1352D-01 9.1320D-01 Trust test= 7.55D-01 RLast= 3.04D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00308 0.00819 0.01402 Eigenvalues --- 0.01475 0.01996 0.02073 0.02112 0.03531 Eigenvalues --- 0.03906 0.04377 0.04854 0.04944 0.05440 Eigenvalues --- 0.05480 0.05496 0.05528 0.05658 0.05701 Eigenvalues --- 0.11306 0.11787 0.11856 0.13891 0.13914 Eigenvalues --- 0.15929 0.15959 0.16000 0.16000 0.16002 Eigenvalues --- 0.16031 0.21182 0.22044 0.22621 0.24918 Eigenvalues --- 0.25000 0.25047 0.25611 0.27496 0.28945 Eigenvalues --- 0.29007 0.31769 0.31799 0.31846 0.31899 Eigenvalues --- 0.32103 0.32121 0.32139 0.32150 0.32193 Eigenvalues --- 0.32263 0.38135 0.42952 0.47392 0.50972 Eigenvalues --- 0.54642 0.62712 0.98257 0.98848 1.03843 RFO step: Lambda=-4.38479604D-04 EMin= 2.30270973D-03 Quartic linear search produced a step of -0.16219. Iteration 1 RMS(Cart)= 0.04901526 RMS(Int)= 0.00073922 Iteration 2 RMS(Cart)= 0.00246079 RMS(Int)= 0.00008280 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00008279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87400 0.00003 -0.00018 0.00037 0.00018 2.87419 R2 2.73834 -0.00117 -0.00109 -0.00021 -0.00130 2.73704 R3 2.06658 -0.00089 -0.00168 0.00054 -0.00114 2.06543 R4 2.06879 0.00004 -0.00083 0.00137 0.00054 2.06934 R5 2.07226 -0.00038 -0.00143 0.00134 -0.00008 2.07217 R6 2.06981 -0.00042 -0.00128 0.00095 -0.00033 2.06948 R7 2.06906 -0.00039 -0.00113 0.00081 -0.00032 2.06874 R8 2.54792 -0.00351 -0.00096 -0.00330 -0.00425 2.54366 R9 2.75700 -0.00153 -0.00357 0.00411 0.00055 2.75754 R10 2.28493 -0.00038 0.00126 -0.00206 -0.00080 2.28413 R11 2.29319 -0.00254 -0.00057 -0.00078 -0.00135 2.29184 R12 2.74883 -0.00262 -0.00332 0.00245 -0.00088 2.74796 R13 2.54034 -0.00239 -0.00153 -0.00071 -0.00224 2.53810 R14 2.29278 -0.00031 0.00173 -0.00274 -0.00101 2.29177 R15 2.75103 -0.00147 -0.00276 0.00176 -0.00100 2.75003 R16 2.87491 -0.00043 -0.00044 -0.00043 -0.00086 2.87405 R17 2.06546 -0.00074 -0.00143 0.00046 -0.00096 2.06449 R18 2.06649 -0.00056 -0.00143 0.00093 -0.00051 2.06599 R19 2.07215 -0.00037 -0.00141 0.00134 -0.00007 2.07208 R20 2.06737 -0.00043 -0.00139 0.00116 -0.00023 2.06713 R21 2.06948 -0.00040 -0.00115 0.00083 -0.00032 2.06916 A1 1.94260 0.00043 0.00271 -0.00308 -0.00035 1.94225 A2 1.94138 0.00033 -0.00090 0.00259 0.00167 1.94305 A3 1.95101 -0.00010 0.00057 0.00017 0.00076 1.95176 A4 1.81904 -0.00073 -0.00316 -0.00107 -0.00423 1.81481 A5 1.91462 -0.00004 0.00097 -0.00065 0.00035 1.91497 A6 1.89008 0.00008 -0.00053 0.00207 0.00153 1.89161 A7 1.91263 0.00046 -0.00048 0.00315 0.00267 1.91530 A8 1.94266 -0.00020 0.00089 -0.00248 -0.00159 1.94107 A9 1.93097 -0.00011 -0.00069 0.00037 -0.00032 1.93065 A10 1.88761 -0.00010 0.00005 -0.00037 -0.00032 1.88729 A11 1.89314 -0.00013 0.00012 -0.00047 -0.00034 1.89280 A12 1.89562 0.00009 0.00011 -0.00020 -0.00009 1.89553 A13 2.12814 -0.00418 -0.00340 -0.00651 -0.00991 2.11824 A14 2.06561 -0.00365 -0.00353 -0.00474 -0.00866 2.05695 A15 2.11174 0.00177 -0.00002 0.00460 0.00420 2.11594 A16 2.10560 0.00192 0.00232 0.00187 0.00380 2.10940 A17 1.94279 -0.00309 -0.00362 -0.00366 -0.00714 1.93565 A18 2.14445 0.00139 0.00069 0.00252 0.00336 2.14781 A19 2.19572 0.00171 0.00154 0.00177 0.00343 2.19915 A20 2.03633 -0.00262 -0.00147 -0.00548 -0.00695 2.02937 A21 1.94323 0.00033 0.00209 -0.00279 -0.00070 1.94253 A22 1.81668 -0.00088 -0.00292 -0.00316 -0.00609 1.81060 A23 1.89577 -0.00008 0.00046 -0.00071 -0.00024 1.89553 A24 1.94785 0.00049 0.00031 0.00197 0.00227 1.95011 A25 1.94557 0.00004 -0.00032 0.00259 0.00228 1.94785 A26 1.90986 0.00004 0.00022 0.00171 0.00192 1.91178 A27 1.90882 0.00029 -0.00051 0.00240 0.00189 1.91071 A28 1.93440 -0.00003 0.00006 -0.00033 -0.00027 1.93413 A29 1.93591 -0.00017 -0.00055 -0.00013 -0.00068 1.93523 A30 1.88985 -0.00010 0.00042 -0.00091 -0.00049 1.88936 A31 1.89111 -0.00005 0.00030 -0.00057 -0.00027 1.89084 A32 1.90266 0.00006 0.00031 -0.00049 -0.00018 1.90248 A33 3.19766 0.00117 0.00684 0.00883 0.01573 3.21339 A34 3.13194 0.00135 0.00348 0.02971 0.03331 3.16524 A35 3.20075 -0.00089 -0.00069 -0.00876 -0.00943 3.19131 A36 3.11235 -0.00275 -0.01468 -0.03595 -0.05061 3.06173 D1 3.05812 -0.00022 -0.00128 -0.00496 -0.00624 3.05188 D2 -1.13794 -0.00018 -0.00097 -0.00494 -0.00590 -1.14384 D3 0.97145 -0.00028 -0.00070 -0.00661 -0.00731 0.96414 D4 1.03791 0.00022 0.00153 -0.00334 -0.00181 1.03610 D5 3.12504 0.00026 0.00184 -0.00332 -0.00148 3.12356 D6 -1.04876 0.00017 0.00211 -0.00499 -0.00288 -1.05164 D7 -1.07731 -0.00003 0.00245 -0.00793 -0.00549 -1.08279 D8 1.00982 0.00001 0.00276 -0.00791 -0.00515 1.00466 D9 3.11920 -0.00009 0.00303 -0.00958 -0.00656 3.11264 D10 1.51219 0.00031 0.00211 0.01745 0.01955 1.53174 D11 -2.67677 0.00048 0.00052 0.01831 0.01884 -2.65793 D12 -0.65627 0.00017 -0.00129 0.01985 0.01857 -0.63770 D13 0.08287 -0.00111 0.01144 -0.04727 -0.03581 0.04707 D14 -3.08180 0.00107 -0.00623 0.03842 0.03216 -3.04963 D15 -1.74176 -0.00051 -0.02698 0.01119 -0.01571 -1.75746 D16 1.39428 0.00062 0.00093 0.05837 0.05922 1.45350 D17 1.41530 -0.00059 -0.00140 -0.04895 -0.05027 1.36503 D18 -1.73185 0.00054 0.02652 -0.00177 0.02466 -1.70719 D19 -3.13811 0.00015 0.01581 0.01163 0.02761 -3.11050 D20 0.02569 -0.00016 -0.01038 -0.01970 -0.03025 -0.00455 D21 1.44918 0.00016 -0.00015 0.01135 0.01118 1.46036 D22 -2.73316 0.00039 -0.00048 0.01035 0.00989 -2.72327 D23 -0.69961 -0.00005 -0.00147 0.01041 0.00894 -0.69067 D24 3.07030 -0.00027 -0.00068 -0.00684 -0.00753 3.06277 D25 -1.13058 -0.00023 -0.00045 -0.00665 -0.00711 -1.13768 D26 0.98549 -0.00029 -0.00039 -0.00758 -0.00798 0.97752 D27 1.04860 0.00031 0.00145 -0.00239 -0.00093 1.04767 D28 3.13091 0.00036 0.00168 -0.00220 -0.00051 3.13040 D29 -1.03621 0.00030 0.00174 -0.00313 -0.00138 -1.03759 D30 -1.09286 -0.00012 0.00117 -0.00789 -0.00673 -1.09959 D31 0.98945 -0.00008 0.00140 -0.00770 -0.00631 0.98314 D32 3.10552 -0.00014 0.00146 -0.00863 -0.00718 3.09834 Item Value Threshold Converged? Maximum Force 0.004185 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.144042 0.001800 NO RMS Displacement 0.048490 0.001200 NO Predicted change in Energy=-3.004979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062531 -0.032003 0.033249 2 6 0 0.846042 -0.904431 1.001900 3 1 0 0.978892 -0.374885 1.952872 4 1 0 0.319314 -1.842831 1.205014 5 1 0 1.834852 -1.139833 0.595363 6 8 0 -0.029447 -0.649269 -1.273780 7 6 0 -1.022753 -1.506048 -1.575642 8 6 0 -2.043792 -1.750509 -0.562198 9 6 0 -2.932642 -2.024653 0.216037 10 6 0 -4.052699 -2.268419 1.110811 11 8 0 -3.892432 -3.424582 1.775285 12 6 0 -4.969798 -3.804069 2.676968 13 6 0 -6.091739 -4.509703 1.931045 14 1 0 -6.847624 -4.853002 2.647349 15 1 0 -6.574702 -3.830616 1.222411 16 1 0 -5.711489 -5.380833 1.387478 17 1 0 -4.484031 -4.466186 3.397489 18 1 0 -5.328569 -2.907083 3.188774 19 8 0 -5.007599 -1.525346 1.193118 20 8 0 -1.045642 -2.091774 -2.632703 21 1 0 0.577850 0.912974 -0.156677 22 1 0 -0.941886 0.191608 0.407776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520955 0.000000 3 H 2.154585 1.096547 0.000000 4 H 2.172111 1.095122 1.774598 0.000000 5 H 2.164344 1.094729 1.777819 1.778408 0.000000 6 O 1.448379 2.451593 3.391654 2.773201 2.685138 7 C 2.437044 3.240071 4.211475 3.105900 3.607394 8 C 2.782879 3.393138 4.165877 2.952259 4.093502 9 C 3.602100 4.018821 4.586766 3.403873 4.863722 10 C 4.806018 5.086254 5.441639 4.393688 6.016864 11 O 5.494180 5.422400 5.749955 4.534970 6.278064 12 C 6.822174 6.711017 6.904384 5.829907 7.598322 13 C 7.843881 7.873633 8.190911 6.981471 8.716130 14 H 8.821892 8.802909 9.043792 7.906103 9.663522 15 H 7.739278 7.979888 8.338611 7.174890 8.851786 16 H 7.986439 7.949091 8.374985 6.994379 8.692571 17 H 7.186885 6.843583 6.976331 5.895852 7.671038 18 H 6.876582 6.849734 6.908223 6.080010 7.820713 19 O 5.411246 5.889585 6.143196 5.336380 6.879322 20 O 3.546548 4.265981 5.298485 4.080827 4.429882 21 H 1.092981 2.171908 2.503920 3.084721 2.521831 22 H 1.095046 2.179672 2.529353 2.522926 3.085158 6 7 8 9 10 6 O 0.000000 7 C 1.346049 0.000000 8 C 2.403469 1.459230 0.000000 9 C 3.541155 2.669595 1.212789 0.000000 10 C 4.949189 4.120535 2.665125 1.454156 0.000000 11 O 5.649940 4.810878 3.418160 2.304833 1.343103 12 C 7.068822 6.240573 4.823983 3.656844 2.377423 13 C 7.869259 6.856633 5.496844 4.369968 3.139081 14 H 8.918193 7.935041 6.557702 5.407210 4.105195 15 H 7.693653 6.637534 5.295358 4.187946 2.968740 16 H 7.858473 6.765965 5.516565 4.512007 3.537690 17 H 7.498862 6.743508 5.385981 4.299946 3.200801 18 H 7.286481 6.572869 5.118321 3.918714 2.520648 19 O 5.624508 4.852361 3.451954 2.347220 1.212752 20 O 2.227139 1.208708 2.323738 3.417688 4.804944 21 H 2.014281 3.229096 3.759201 4.592616 5.759320 22 H 2.089796 2.611996 2.434515 2.985245 4.027796 11 12 13 14 15 11 O 0.000000 12 C 1.455252 0.000000 13 C 2.457377 1.520879 0.000000 14 H 3.396180 2.151132 1.096497 0.000000 15 H 2.768592 2.166139 1.093881 1.774882 0.000000 16 H 2.699311 2.167735 1.094953 1.776705 1.782008 17 H 2.016550 1.092483 2.176483 2.509762 3.083151 18 H 2.080443 1.093273 2.175478 2.527305 2.504465 19 O 2.278073 2.719526 3.259799 4.071090 2.787641 20 O 5.413959 6.820818 7.220615 8.316629 6.961033 21 H 6.521525 7.813861 8.845758 9.810540 8.692671 22 H 4.863397 6.110543 7.137483 8.083410 6.969256 16 17 18 19 20 16 H 0.000000 17 H 2.526534 0.000000 18 H 3.083947 1.785388 0.000000 19 O 3.924030 3.712401 2.448441 0.000000 20 O 6.982112 7.336455 7.273086 5.536682 0.000000 21 H 9.030625 8.196957 7.789137 6.242162 4.218405 22 H 7.400069 6.571166 6.048043 4.482713 3.803828 21 22 21 H 0.000000 22 H 1.774422 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.090286 1.063675 0.545767 2 6 0 -2.943171 1.993270 -0.649018 3 1 0 -2.867378 3.031213 -0.303552 4 1 0 -2.041553 1.758978 -1.224764 5 1 0 -3.811373 1.910905 -1.310739 6 8 0 -3.313445 -0.303732 0.123629 7 6 0 -2.285795 -1.136175 -0.127016 8 6 0 -0.933279 -0.636598 0.097650 9 6 0 0.225607 -0.311016 0.245427 10 6 0 1.606936 0.047068 0.525204 11 8 0 2.243945 0.414118 -0.598815 12 6 0 3.650684 0.759351 -0.458609 13 6 0 4.529812 -0.481292 -0.490403 14 1 0 5.584547 -0.182728 -0.463953 15 1 0 4.332657 -1.119763 0.375656 16 1 0 4.357899 -1.058082 -1.405106 17 1 0 3.843540 1.413783 -1.311864 18 1 0 3.781048 1.321376 0.470035 19 8 0 2.097906 -0.024805 1.631798 20 8 0 -2.471448 -2.245792 -0.568898 21 1 0 -3.979893 1.307561 1.132048 22 1 0 -2.218218 1.108740 1.206519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7803853 0.3653395 0.3363638 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 654.0576608510 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.60D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.004536 0.000344 -0.001608 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.705187506 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530184 0.000700673 -0.000089649 2 6 0.000124654 -0.000076897 0.000241704 3 1 -0.000013312 -0.000202188 -0.000345395 4 1 0.000177602 0.000279657 -0.000061476 5 1 -0.000264000 0.000102346 0.000055285 6 8 -0.001078082 0.000769967 -0.000507975 7 6 0.003792842 -0.005821269 0.003209123 8 6 -0.000955204 0.002214490 -0.000667478 9 6 -0.000195618 0.000833571 0.001462709 10 6 -0.001792598 -0.003129738 -0.004110286 11 8 0.001039767 0.001029968 0.000742869 12 6 -0.000090473 0.000135327 0.000268501 13 6 -0.000202387 0.000044925 0.000032944 14 1 0.000245177 0.000076745 -0.000257478 15 1 0.000162177 -0.000233605 0.000223874 16 1 -0.000028286 0.000241292 0.000171054 17 1 -0.000087949 0.000286649 -0.000188554 18 1 0.000091884 -0.000435584 -0.000252933 19 8 0.001256698 0.001251664 0.001320095 20 8 -0.001726423 0.002285027 -0.001349170 21 1 -0.000322966 -0.000294434 0.000074131 22 1 0.000396680 -0.000058584 0.000028104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821269 RMS 0.001346621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236028 RMS 0.000812762 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 6 5 DE= 2.11D-05 DEPred=-3.00D-04 R=-7.03D-02 Trust test=-7.03D-02 RLast= 1.31D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00301 0.00307 0.01138 0.01467 Eigenvalues --- 0.01482 0.01913 0.02072 0.02097 0.03606 Eigenvalues --- 0.04210 0.04791 0.04911 0.05292 0.05486 Eigenvalues --- 0.05498 0.05512 0.05643 0.05690 0.07847 Eigenvalues --- 0.11747 0.11840 0.12212 0.13872 0.13890 Eigenvalues --- 0.15901 0.15932 0.15995 0.16000 0.16002 Eigenvalues --- 0.16003 0.21049 0.21822 0.22090 0.24314 Eigenvalues --- 0.24886 0.25007 0.25167 0.25702 0.28941 Eigenvalues --- 0.29000 0.31043 0.31798 0.31803 0.31865 Eigenvalues --- 0.31940 0.32103 0.32136 0.32139 0.32176 Eigenvalues --- 0.32193 0.36178 0.42943 0.47419 0.50898 Eigenvalues --- 0.51639 0.62577 0.97531 0.98745 1.02383 RFO step: Lambda=-7.33291367D-04 EMin= 2.29918784D-03 Quartic linear search produced a step of -0.51590. Iteration 1 RMS(Cart)= 0.08327321 RMS(Int)= 0.00278221 Iteration 2 RMS(Cart)= 0.00450979 RMS(Int)= 0.00038285 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00038283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87419 -0.00016 -0.00009 -0.00008 -0.00016 2.87402 R2 2.73704 0.00009 0.00067 -0.00325 -0.00258 2.73446 R3 2.06543 -0.00042 0.00059 -0.00386 -0.00327 2.06216 R4 2.06934 -0.00037 -0.00028 -0.00022 -0.00050 2.06884 R5 2.07217 -0.00040 0.00004 -0.00185 -0.00181 2.07036 R6 2.06948 -0.00034 0.00017 -0.00195 -0.00178 2.06770 R7 2.06874 -0.00028 0.00016 -0.00175 -0.00159 2.06715 R8 2.54366 -0.00045 0.00220 -0.00898 -0.00679 2.53688 R9 2.75754 -0.00084 -0.00028 -0.00443 -0.00472 2.75282 R10 2.28413 0.00011 0.00041 -0.00088 -0.00046 2.28367 R11 2.29184 -0.00068 0.00070 -0.00368 -0.00299 2.28885 R12 2.74796 -0.00163 0.00045 -0.00715 -0.00669 2.74127 R13 2.53810 -0.00049 0.00116 -0.00599 -0.00483 2.53326 R14 2.29177 -0.00013 0.00052 -0.00106 -0.00054 2.29123 R15 2.75003 -0.00010 0.00051 -0.00402 -0.00351 2.74652 R16 2.87405 -0.00027 0.00045 -0.00225 -0.00181 2.87224 R17 2.06449 -0.00034 0.00050 -0.00320 -0.00270 2.06179 R18 2.06599 -0.00051 0.00026 -0.00277 -0.00251 2.06348 R19 2.07208 -0.00036 0.00004 -0.00177 -0.00173 2.07035 R20 2.06713 -0.00036 0.00012 -0.00198 -0.00186 2.06527 R21 2.06916 -0.00029 0.00017 -0.00179 -0.00162 2.06754 A1 1.94225 -0.00009 0.00018 0.00118 0.00133 1.94359 A2 1.94305 -0.00002 -0.00086 0.00217 0.00132 1.94437 A3 1.95176 0.00001 -0.00039 0.00211 0.00172 1.95348 A4 1.81481 0.00000 0.00218 -0.01043 -0.00824 1.80657 A5 1.91497 0.00015 -0.00018 0.00224 0.00206 1.91703 A6 1.89161 -0.00005 -0.00079 0.00195 0.00116 1.89277 A7 1.91530 0.00003 -0.00138 0.00399 0.00262 1.91792 A8 1.94107 0.00004 0.00082 -0.00182 -0.00100 1.94006 A9 1.93065 -0.00011 0.00017 -0.00142 -0.00126 1.92939 A10 1.88729 -0.00000 0.00016 -0.00029 -0.00013 1.88715 A11 1.89280 0.00002 0.00018 -0.00047 -0.00030 1.89250 A12 1.89553 0.00003 0.00005 0.00004 0.00008 1.89562 A13 2.11824 0.00011 0.00511 -0.02031 -0.01522 2.10301 A14 2.05695 -0.00040 0.00447 -0.01809 -0.01529 2.04166 A15 2.11594 0.00037 -0.00217 0.01065 0.00676 2.12270 A16 2.10940 0.00025 -0.00196 0.01066 0.00705 2.11645 A17 1.93565 -0.00048 0.00368 -0.01585 -0.01311 1.92254 A18 2.14781 -0.00009 -0.00173 0.00738 0.00471 2.15252 A19 2.19915 0.00069 -0.00177 0.01036 0.00767 2.20682 A20 2.02937 0.00006 0.00359 -0.01274 -0.00915 2.02022 A21 1.94253 -0.00002 0.00036 0.00023 0.00059 1.94312 A22 1.81060 -0.00005 0.00314 -0.01331 -0.01017 1.80042 A23 1.89553 0.00006 0.00012 0.00015 0.00027 1.89581 A24 1.95011 0.00005 -0.00117 0.00441 0.00323 1.95334 A25 1.94785 -0.00002 -0.00117 0.00375 0.00257 1.95042 A26 1.91178 -0.00002 -0.00099 0.00363 0.00262 1.91441 A27 1.91071 0.00007 -0.00097 0.00270 0.00173 1.91244 A28 1.93413 0.00003 0.00014 -0.00029 -0.00016 1.93398 A29 1.93523 -0.00013 0.00035 -0.00199 -0.00164 1.93359 A30 1.88936 -0.00001 0.00025 -0.00025 0.00001 1.88936 A31 1.89084 0.00001 0.00014 -0.00018 -0.00005 1.89080 A32 1.90248 0.00004 0.00009 0.00005 0.00014 1.90262 A33 3.21339 -0.00018 -0.00811 0.03532 0.02723 3.24062 A34 3.16524 0.00087 -0.01718 0.06585 0.04840 3.21364 A35 3.19131 0.00300 0.00487 0.00001 0.00446 3.19577 A36 3.06173 0.00219 0.02611 -0.07997 -0.05411 3.00763 D1 3.05188 -0.00009 0.00322 -0.01219 -0.00898 3.04291 D2 -1.14384 -0.00005 0.00305 -0.01112 -0.00807 -1.15192 D3 0.96414 -0.00006 0.00377 -0.01326 -0.00949 0.95465 D4 1.03610 -0.00003 0.00093 -0.00135 -0.00041 1.03569 D5 3.12356 0.00001 0.00076 -0.00028 0.00049 3.12405 D6 -1.05164 0.00000 0.00149 -0.00241 -0.00092 -1.05257 D7 -1.08279 0.00004 0.00283 -0.00688 -0.00406 -1.08685 D8 1.00466 0.00008 0.00266 -0.00581 -0.00315 1.00151 D9 3.11264 0.00007 0.00338 -0.00795 -0.00457 3.10808 D10 1.53174 0.00031 -0.01008 0.04284 0.03275 1.56449 D11 -2.65793 0.00025 -0.00972 0.03984 0.03012 -2.62781 D12 -0.63770 0.00026 -0.00958 0.03770 0.02812 -0.60958 D13 0.04707 0.00228 0.01847 0.03151 0.05052 0.09758 D14 -3.04963 -0.00324 -0.01659 -0.05026 -0.06733 -3.11697 D15 -1.75746 -0.00031 0.00810 -0.04851 -0.04035 -1.79781 D16 1.45350 -0.00267 -0.03055 -0.05986 -0.08981 1.36369 D17 1.36503 0.00270 0.02593 0.07926 0.10461 1.46964 D18 -1.70719 0.00033 -0.01272 0.06791 0.05515 -1.65204 D19 -3.11050 -0.00181 -0.01424 -0.02914 -0.04385 3.12883 D20 -0.00455 0.00182 0.01560 0.02941 0.04548 0.04093 D21 1.46036 0.00014 -0.00577 0.02333 0.01756 1.47792 D22 -2.72327 0.00016 -0.00510 0.02077 0.01567 -2.70760 D23 -0.69067 0.00014 -0.00461 0.01836 0.01375 -0.67692 D24 3.06277 -0.00006 0.00388 -0.01331 -0.00943 3.05334 D25 -1.13768 -0.00001 0.00367 -0.01209 -0.00842 -1.14610 D26 0.97752 -0.00003 0.00412 -0.01357 -0.00946 0.96806 D27 1.04767 -0.00001 0.00048 0.00036 0.00084 1.04851 D28 3.13040 0.00004 0.00026 0.00159 0.00185 3.13225 D29 -1.03759 0.00001 0.00071 0.00010 0.00082 -1.03677 D30 -1.09959 -0.00001 0.00347 -0.01033 -0.00686 -1.10646 D31 0.98314 0.00004 0.00325 -0.00911 -0.00585 0.97729 D32 3.09834 0.00001 0.00370 -0.01059 -0.00689 3.09145 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.341047 0.001800 NO RMS Displacement 0.082946 0.001200 NO Predicted change in Energy=-5.281898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040652 -0.046016 0.055858 2 6 0 0.938785 -0.873078 0.962701 3 1 0 1.077322 -0.358446 1.919926 4 1 0 0.499789 -1.854819 1.164436 5 1 0 1.920552 -1.017581 0.502433 6 8 0 -0.057774 -0.630937 -1.263998 7 6 0 -1.015139 -1.530380 -1.540848 8 6 0 -2.004514 -1.783409 -0.502013 9 6 0 -2.886961 -2.076402 0.274171 10 6 0 -4.057481 -2.305959 1.099689 11 8 0 -3.920294 -3.447945 1.788241 12 6 0 -5.022758 -3.788846 2.671824 13 6 0 -6.127135 -4.516367 1.922672 14 1 0 -6.899681 -4.838431 2.629597 15 1 0 -6.592227 -3.859839 1.183022 16 1 0 -5.733774 -5.402414 1.415495 17 1 0 -4.551813 -4.425614 3.422245 18 1 0 -5.388021 -2.873828 3.142645 19 8 0 -4.982438 -1.525742 1.175813 20 8 0 -1.100653 -2.050308 -2.628391 21 1 0 0.466351 0.940731 -0.133715 22 1 0 -0.960150 0.084131 0.480132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520868 0.000000 3 H 2.155700 1.095590 0.000000 4 H 2.170604 1.094180 1.772975 0.000000 5 H 2.162728 1.093889 1.776171 1.777015 0.000000 6 O 1.447012 2.451521 3.391175 2.775979 2.680214 7 C 2.422293 3.243089 4.210555 3.117504 3.613342 8 C 2.740886 3.411319 4.170613 3.008934 4.123292 9 C 3.569460 4.069201 4.623356 3.508810 4.928020 10 C 4.794957 5.199479 5.552638 4.580003 6.144388 11 O 5.501215 5.560765 5.876947 4.739654 6.455653 12 C 6.818370 6.852941 7.038748 6.042451 7.784325 13 C 7.842871 8.007641 8.318203 7.181565 8.889535 14 H 8.818140 8.941147 9.176408 8.111769 9.844807 15 H 7.733746 8.104654 8.463141 7.370016 9.000501 16 H 7.992722 8.077311 8.490412 7.176752 8.868435 17 H 7.183604 6.986883 7.105348 6.101260 7.876007 18 H 6.855309 6.984528 7.044348 6.294283 7.989468 19 O 5.354934 5.960895 6.215864 5.492106 6.954346 20 O 3.539062 4.294313 5.319131 4.121307 4.471718 21 H 1.091250 2.171457 2.505711 3.082436 2.520788 22 H 1.094784 2.180614 2.533806 2.521750 3.084268 6 7 8 9 10 6 O 0.000000 7 C 1.342457 0.000000 8 C 2.387176 1.456731 0.000000 9 C 3.529821 2.663861 1.211206 0.000000 10 C 4.938660 4.102414 2.655782 1.450617 0.000000 11 O 5.671928 4.816619 3.418503 2.289392 1.340544 12 C 7.079135 6.237651 4.817138 3.639070 2.366923 13 C 7.879630 6.858906 5.508554 4.378323 3.137941 14 H 8.926073 7.934964 6.565273 5.410985 4.102699 15 H 7.688484 6.629461 5.310180 4.211372 2.974294 16 H 7.884393 6.782192 5.539081 4.524303 3.535213 17 H 7.520428 6.747054 5.373061 4.266251 3.183013 18 H 7.270529 6.546912 5.091234 3.888358 2.503294 19 O 5.568273 4.808298 3.427758 2.346744 1.212468 20 O 2.227953 1.208465 2.325872 3.408290 4.765161 21 H 2.005589 3.206435 3.696180 4.529256 5.703273 22 H 2.089880 2.587283 2.354360 2.902227 3.961040 11 12 13 14 15 11 O 0.000000 12 C 1.453396 0.000000 13 C 2.455553 1.519922 0.000000 14 H 3.393829 2.150872 1.095580 0.000000 15 H 2.770410 2.164440 1.092896 1.773345 0.000000 16 H 2.692136 2.165066 1.094094 1.775236 1.780597 17 H 2.006146 1.091053 2.176832 2.512209 3.081803 18 H 2.078038 1.091947 2.175444 2.531403 2.502489 19 O 2.279931 2.713175 3.288156 4.094292 2.835398 20 O 5.423136 6.818922 7.215202 8.309560 6.925218 21 H 6.495926 7.769830 8.802426 9.761815 8.637290 22 H 4.790529 6.025633 7.067053 8.008111 6.911530 16 17 18 19 20 16 H 0.000000 17 H 2.525514 0.000000 18 H 3.081614 1.784786 0.000000 19 O 3.956077 3.693394 2.418731 0.000000 20 O 7.003958 7.359537 7.236336 5.460347 0.000000 21 H 9.004281 8.162382 7.717452 6.122715 4.198240 22 H 7.332433 6.472548 5.953531 4.387990 3.773392 21 22 21 H 0.000000 22 H 1.773549 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.072487 1.038085 0.556919 2 6 0 -3.070585 1.975243 -0.640900 3 1 0 -2.998831 3.014317 -0.301058 4 1 0 -2.220376 1.772935 -1.299265 5 1 0 -3.993235 1.862920 -1.217697 6 8 0 -3.298398 -0.332937 0.153054 7 6 0 -2.264709 -1.129416 -0.162064 8 6 0 -0.927549 -0.589176 0.043386 9 6 0 0.230600 -0.259809 0.174647 10 6 0 1.614867 0.029722 0.497550 11 8 0 2.271168 0.430529 -0.600485 12 6 0 3.671573 0.769831 -0.410483 13 6 0 4.554443 -0.465286 -0.482518 14 1 0 5.607321 -0.167654 -0.426298 15 1 0 4.344921 -1.141394 0.350188 16 1 0 4.397791 -1.000162 -1.424011 17 1 0 3.872575 1.462441 -1.229193 18 1 0 3.778241 1.288325 0.544573 19 8 0 2.064487 -0.035751 1.621665 20 8 0 -2.431360 -2.269672 -0.525973 21 1 0 -3.909007 1.248019 1.225493 22 1 0 -2.143490 1.107738 1.131953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8017870 0.3634985 0.3344563 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 654.4682380142 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 0.001808 -0.000012 -0.005332 Ang= 0.65 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.002582 -0.000365 -0.003714 Ang= -0.52 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.704683791 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621844 0.001723910 0.000052552 2 6 -0.000219903 0.000176492 -0.000322128 3 1 -0.000098404 0.000163602 0.000115367 4 1 -0.000134096 -0.000448617 0.000090525 5 1 0.000239619 -0.000070333 -0.000111245 6 8 0.002810215 -0.001305833 0.000801264 7 6 -0.004386446 0.005141953 -0.002022393 8 6 0.001363101 -0.004021174 -0.001954447 9 6 -0.004842662 0.001885916 -0.003063300 10 6 0.005922105 0.002852269 0.004702275 11 8 -0.003282176 -0.001126986 -0.000386705 12 6 0.000845127 -0.001620739 0.001018291 13 6 0.000110073 -0.000043567 0.000325654 14 1 -0.000165019 -0.000014912 0.000122578 15 1 -0.000193190 0.000224497 -0.000335619 16 1 0.000048386 -0.000227596 -0.000168433 17 1 -0.000905881 -0.000638505 0.001123316 18 1 -0.000189955 0.000082395 0.000193213 19 8 -0.001061405 -0.001453511 -0.001883583 20 8 0.001494664 -0.002450376 0.000938631 21 1 0.000295566 0.001016931 0.000873768 22 1 0.000728437 0.000154183 -0.000109580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005922105 RMS 0.001857243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085010 RMS 0.001822327 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.08060767 RMS(Int)= 0.00272681 Iteration 2 RMS(Cart)= 0.00508084 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 4 3 7 6 5 DE= 2.11D-05 DEPred=-5.28D-04 R=-4.00D-02 Trust test=-4.00D-02 RLast= 1.31D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51590. Iteration 1 RMS(Cart)= 0.02493051 RMS(Int)= 0.00030149 Iteration 2 RMS(Cart)= 0.00066273 RMS(Int)= 0.00023126 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87419 -0.00016 -0.00009 0.00000 -0.00026 2.87393 R2 2.73704 0.00009 0.00067 0.00000 -0.00191 2.73513 R3 2.06543 -0.00042 0.00059 0.00000 -0.00268 2.06275 R4 2.06934 -0.00037 -0.00028 0.00000 -0.00077 2.06856 R5 2.07217 -0.00040 0.00004 0.00000 -0.00177 2.07041 R6 2.06948 -0.00034 0.00017 0.00000 -0.00161 2.06787 R7 2.06874 -0.00028 0.00016 0.00000 -0.00142 2.06732 R8 2.54366 -0.00045 0.00220 0.00000 -0.00459 2.53907 R9 2.75754 -0.00084 -0.00028 0.00000 -0.00500 2.75254 R10 2.28413 0.00011 0.00041 0.00000 -0.00005 2.28408 R11 2.29184 -0.00068 0.00070 0.00000 -0.00229 2.28955 R12 2.74796 -0.00163 0.00045 0.00000 -0.00624 2.74172 R13 2.53810 -0.00049 0.00116 0.00000 -0.00368 2.53442 R14 2.29177 -0.00013 0.00052 0.00000 -0.00001 2.29176 R15 2.75003 -0.00010 0.00051 0.00000 -0.00299 2.74703 R16 2.87405 -0.00027 0.00045 0.00000 -0.00136 2.87268 R17 2.06449 -0.00034 0.00050 0.00000 -0.00221 2.06229 R18 2.06599 -0.00051 0.00026 0.00000 -0.00225 2.06374 R19 2.07208 -0.00036 0.00004 0.00000 -0.00170 2.07038 R20 2.06713 -0.00036 0.00012 0.00000 -0.00174 2.06540 R21 2.06916 -0.00029 0.00017 0.00000 -0.00146 2.06771 A1 1.94225 -0.00009 0.00018 0.00000 0.00152 1.94377 A2 1.94305 -0.00002 -0.00086 0.00000 0.00046 1.94351 A3 1.95176 0.00001 -0.00039 0.00000 0.00133 1.95309 A4 1.81481 0.00000 0.00218 0.00000 -0.00606 1.80875 A5 1.91497 0.00015 -0.00018 0.00000 0.00188 1.91685 A6 1.89161 -0.00005 -0.00079 0.00000 0.00038 1.89199 A7 1.91530 0.00003 -0.00138 0.00000 0.00124 1.91654 A8 1.94107 0.00004 0.00082 0.00000 -0.00018 1.94088 A9 1.93065 -0.00011 0.00017 0.00000 -0.00109 1.92956 A10 1.88729 -0.00000 0.00016 0.00000 0.00003 1.88732 A11 1.89280 0.00002 0.00018 0.00000 -0.00012 1.89268 A12 1.89553 0.00003 0.00005 0.00000 0.00013 1.89567 A13 2.11824 0.00011 0.00511 0.00000 -0.01011 2.10813 A14 2.05695 -0.00040 0.00447 0.00000 -0.01186 2.04510 A15 2.11594 0.00037 -0.00217 0.00000 0.00358 2.11952 A16 2.10940 0.00025 -0.00196 0.00000 0.00404 2.11344 A17 1.93565 -0.00048 0.00368 0.00000 -0.01010 1.92555 A18 2.14781 -0.00009 -0.00173 0.00000 0.00230 2.15012 A19 2.19915 0.00069 -0.00177 0.00000 0.00523 2.20438 A20 2.02937 0.00006 0.00359 0.00000 -0.00556 2.02381 A21 1.94253 -0.00002 0.00036 0.00000 0.00095 1.94348 A22 1.81060 -0.00005 0.00314 0.00000 -0.00703 1.80356 A23 1.89553 0.00006 0.00012 0.00000 0.00039 1.89593 A24 1.95011 0.00005 -0.00117 0.00000 0.00207 1.95218 A25 1.94785 -0.00002 -0.00117 0.00000 0.00140 1.94925 A26 1.91178 -0.00002 -0.00099 0.00000 0.00165 1.91343 A27 1.91071 0.00007 -0.00097 0.00000 0.00076 1.91146 A28 1.93413 0.00003 0.00014 0.00000 -0.00002 1.93412 A29 1.93523 -0.00013 0.00035 0.00000 -0.00129 1.93394 A30 1.88936 -0.00001 0.00025 0.00000 0.00026 1.88962 A31 1.89084 0.00001 0.00014 0.00000 0.00009 1.89093 A32 1.90248 0.00004 0.00009 0.00000 0.00023 1.90271 A33 3.21339 -0.00018 -0.00811 0.00000 0.01909 3.23247 A34 3.16524 0.00087 -0.01718 0.00000 0.03124 3.19648 A35 3.19131 0.00300 0.00487 0.00000 0.00943 3.20074 A36 3.06173 0.00219 0.02611 0.00000 -0.02794 3.03380 D1 3.05188 -0.00009 0.00322 0.00000 -0.00576 3.04613 D2 -1.14384 -0.00005 0.00305 0.00000 -0.00503 -1.14887 D3 0.96414 -0.00006 0.00377 0.00000 -0.00572 0.95842 D4 1.03610 -0.00003 0.00093 0.00000 0.00052 1.03662 D5 3.12356 0.00001 0.00076 0.00000 0.00125 3.12481 D6 -1.05164 0.00000 0.00149 0.00000 0.00056 -1.05108 D7 -1.08279 0.00004 0.00283 0.00000 -0.00122 -1.08402 D8 1.00466 0.00008 0.00266 0.00000 -0.00049 1.00417 D9 3.11264 0.00007 0.00338 0.00000 -0.00118 3.11146 D10 1.53174 0.00031 -0.01008 0.00000 0.02267 1.55440 D11 -2.65793 0.00025 -0.00972 0.00000 0.02040 -2.63753 D12 -0.63770 0.00026 -0.00958 0.00000 0.01854 -0.61916 D13 0.04707 0.00228 0.01847 0.00000 0.06873 0.11579 D14 -3.04963 -0.00324 -0.01659 0.00000 -0.08367 -3.13331 D15 -1.75746 -0.00031 0.00810 0.00000 -0.03229 -1.78976 D16 1.45350 -0.00267 -0.03055 0.00000 -0.12048 1.33302 D17 1.36503 0.00270 0.02593 0.00000 0.13066 1.49569 D18 -1.70719 0.00033 -0.01272 0.00000 0.04248 -1.66472 D19 3.17268 -0.00181 -0.01424 0.00000 -0.05798 3.11470 D20 -0.00455 0.00182 0.01560 0.00000 0.06097 0.05642 D21 1.46036 0.00014 -0.00577 0.00000 0.01180 1.47216 D22 -2.72327 0.00016 -0.00510 0.00000 0.01057 -2.71270 D23 -0.69067 0.00014 -0.00461 0.00000 0.00914 -0.68153 D24 3.06277 -0.00006 0.00388 0.00000 -0.00555 3.05722 D25 -1.13768 -0.00001 0.00367 0.00000 -0.00476 -1.14244 D26 0.97752 -0.00003 0.00412 0.00000 -0.00534 0.97218 D27 1.04767 -0.00001 0.00048 0.00000 0.00132 1.04898 D28 3.13040 0.00004 0.00026 0.00000 0.00211 3.13251 D29 -1.03759 0.00001 0.00071 0.00000 0.00152 -1.03606 D30 -1.09959 -0.00001 0.00347 0.00000 -0.00339 -1.10298 D31 0.98314 0.00004 0.00325 0.00000 -0.00260 0.98054 D32 3.09834 0.00001 0.00370 0.00000 -0.00318 3.09516 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.076764 0.001800 NO RMS Displacement 0.025090 0.001200 NO Predicted change in Energy=-6.422552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043255 -0.047051 0.060019 2 6 0 0.923753 -0.879956 0.978646 3 1 0 1.053638 -0.364179 1.936493 4 1 0 0.475334 -1.858289 1.176665 5 1 0 1.910265 -1.032175 0.530978 6 8 0 -0.047127 -0.634916 -1.259495 7 6 0 -1.001608 -1.535774 -1.547129 8 6 0 -2.016763 -1.776903 -0.530787 9 6 0 -2.912184 -2.063131 0.233549 10 6 0 -4.073344 -2.305306 1.069038 11 8 0 -3.921177 -3.445200 1.759099 12 6 0 -5.003897 -3.789294 2.665999 13 6 0 -6.124352 -4.516016 1.939821 14 1 0 -6.882103 -4.836423 2.663347 15 1 0 -6.603974 -3.859316 1.209567 16 1 0 -5.742811 -5.403041 1.425187 17 1 0 -4.518795 -4.427491 3.406505 18 1 0 -5.360362 -2.875560 3.146282 19 8 0 -4.991999 -1.520403 1.172730 20 8 0 -1.082756 -2.040385 -2.642437 21 1 0 0.480164 0.935886 -0.125592 22 1 0 -0.960521 0.093427 0.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520817 0.000000 3 H 2.154669 1.095612 0.000000 4 H 2.171214 1.094270 1.773172 0.000000 5 H 2.162869 1.093976 1.776373 1.777190 0.000000 6 O 1.447367 2.451923 3.391064 2.775695 2.682348 7 C 2.427130 3.242939 4.210973 3.115193 3.612637 8 C 2.754108 3.424841 4.184569 3.022013 4.135639 9 C 3.581803 4.082829 4.638340 3.522315 4.940380 10 C 4.802522 5.197189 5.550351 4.571857 6.141169 11 O 5.490993 5.537412 5.854310 4.710289 6.429362 12 C 6.802150 6.815309 6.996951 5.997405 7.743750 13 C 7.845041 7.988778 8.292243 7.155541 8.870009 14 H 8.813397 8.911972 9.138122 8.075356 9.814532 15 H 7.748578 8.099172 8.448871 7.356751 8.996970 16 H 8.001803 8.068505 8.476041 7.161868 8.858535 17 H 7.155384 6.935477 7.051486 6.042707 7.818545 18 H 6.835536 6.940547 6.993570 6.242562 7.943545 19 O 5.363084 5.953483 6.202412 5.477765 6.949206 20 O 3.541828 4.299409 5.323574 4.128722 4.477190 21 H 1.091562 2.171036 2.504244 3.082744 2.519829 22 H 1.094636 2.180180 2.531151 2.522971 3.084105 6 7 8 9 10 6 O 0.000000 7 C 1.343619 0.000000 8 C 2.390526 1.456583 0.000000 9 C 3.532356 2.664437 1.211576 0.000000 10 C 4.941932 4.107563 2.658604 1.450855 0.000000 11 O 5.658434 4.806344 3.413736 2.292484 1.341156 12 C 7.066058 6.232746 4.815821 3.643036 2.370324 13 C 7.888677 6.876276 5.520773 4.387029 3.138811 14 H 8.930747 7.950007 6.575309 5.418055 4.103353 15 H 7.712669 6.662186 5.329895 4.219976 2.973009 16 H 7.898313 6.802163 5.555011 4.537338 3.536937 17 H 7.493397 6.728382 5.365450 4.270719 3.188393 18 H 7.256847 6.543842 5.089945 3.890710 2.509292 19 O 5.581359 4.829191 3.437993 2.345686 1.212745 20 O 2.227196 1.208684 2.323974 3.408610 4.773766 21 H 2.007783 3.213334 3.709184 4.542149 5.715497 22 H 2.089947 2.595907 2.371134 2.918439 3.974708 11 12 13 14 15 11 O 0.000000 12 C 1.453668 0.000000 13 C 2.456275 1.520158 0.000000 14 H 3.394149 2.150383 1.095599 0.000000 15 H 2.769635 2.164797 1.092960 1.773576 0.000000 16 H 2.694993 2.165592 1.094182 1.775410 1.780780 17 H 2.008977 1.091315 2.176422 2.510923 3.081774 18 H 2.078466 1.092085 2.174931 2.528617 2.503040 19 O 2.279327 2.716222 3.293075 4.097612 2.840833 20 O 5.422514 6.827409 7.248691 8.342757 6.973542 21 H 6.489821 7.758559 8.809585 9.762208 8.658038 22 H 4.789599 6.019275 7.075475 8.010255 6.929257 16 17 18 19 20 16 H 0.000000 17 H 2.524982 0.000000 18 H 3.081655 1.784501 0.000000 19 O 3.962616 3.696598 2.422199 0.000000 20 O 7.040534 7.354885 7.246012 5.487081 0.000000 21 H 9.017335 8.138250 7.703507 6.137065 4.199455 22 H 7.347602 6.457772 5.942853 4.398437 3.778474 21 22 21 H 0.000000 22 H 1.773179 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.067942 1.048928 0.558388 2 6 0 -3.044633 1.993439 -0.633350 3 1 0 -2.965273 3.029098 -0.284810 4 1 0 -2.190349 1.787059 -1.285295 5 1 0 -3.963040 1.894969 -1.219536 6 8 0 -3.300054 -0.318117 0.143436 7 6 0 -2.273290 -1.123237 -0.177267 8 6 0 -0.929279 -0.611128 0.052973 9 6 0 0.231825 -0.296609 0.197307 10 6 0 1.618385 0.000290 0.504365 11 8 0 2.261918 0.411604 -0.598079 12 6 0 3.657818 0.776671 -0.421043 13 6 0 4.562109 -0.443290 -0.490549 14 1 0 5.609522 -0.125894 -0.440306 15 1 0 4.368264 -1.118666 0.346620 16 1 0 4.411358 -0.985893 -1.428681 17 1 0 3.843774 1.467608 -1.245056 18 1 0 3.762808 1.303111 0.530002 19 8 0 2.073149 -0.041069 1.627855 20 8 0 -2.454054 -2.264041 -0.533368 21 1 0 -3.909694 1.263642 1.219340 22 1 0 -2.145004 1.107560 1.144028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7916748 0.3634873 0.3344177 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 654.1183432328 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000264 -0.000173 -0.004381 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001974 -0.000163 0.000955 Ang= -0.25 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.704513627 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267366 0.000920930 0.000046134 2 6 -0.000143441 0.000288381 -0.000232716 3 1 -0.000019608 0.000069676 0.000165697 4 1 -0.000172323 -0.000377628 0.000064897 5 1 0.000186542 -0.000075218 -0.000083554 6 8 0.003214286 -0.002245625 0.001327984 7 6 -0.006818242 0.009272542 -0.003999868 8 6 0.001837650 -0.004615049 -0.000334400 9 6 -0.003971850 0.000112648 -0.003393234 10 6 0.006531794 0.005377226 0.007326906 11 8 -0.002935450 -0.001936108 -0.001480158 12 6 0.000464911 -0.001123034 0.000657033 13 6 0.000237898 -0.000041002 0.000351275 14 1 -0.000199679 -0.000039418 0.000068502 15 1 -0.000197278 0.000213143 -0.000284279 16 1 0.000031334 -0.000171925 -0.000151247 17 1 -0.000545518 -0.000449570 0.000766245 18 1 -0.000089234 0.000131445 0.000109130 19 8 -0.001896310 -0.002154467 -0.002903865 20 8 0.002560977 -0.003922232 0.001539839 21 1 0.000190381 0.000722132 0.000523428 22 1 0.000465795 0.000043152 -0.000083751 ------------------------------------------------------------------- Cartesian Forces: Max 0.009272542 RMS 0.002479936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004940603 RMS 0.001664551 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 7 6 8 5 ITU= 0 -1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74208. Iteration 1 RMS(Cart)= 0.07271624 RMS(Int)= 0.00193537 Iteration 2 RMS(Cart)= 0.00366744 RMS(Int)= 0.00005503 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00005499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87393 -0.00001 0.00006 0.00000 0.00006 2.87398 R2 2.73513 0.00108 0.00238 0.00000 0.00239 2.73751 R3 2.06275 0.00064 0.00284 0.00000 0.00284 2.06559 R4 2.06856 -0.00045 0.00017 0.00000 0.00017 2.06873 R5 2.07041 0.00016 0.00137 0.00000 0.00137 2.07178 R6 2.06787 0.00042 0.00144 0.00000 0.00144 2.06931 R7 2.06732 0.00021 0.00129 0.00000 0.00129 2.06861 R8 2.53907 0.00343 0.00657 0.00000 0.00657 2.54564 R9 2.75254 0.00174 0.00331 0.00000 0.00331 2.75585 R10 2.28408 0.00007 0.00063 0.00000 0.00063 2.28471 R11 2.28955 0.00256 0.00271 0.00000 0.00271 2.29225 R12 2.74172 0.00156 0.00528 0.00000 0.00528 2.74700 R13 2.53442 0.00255 0.00439 0.00000 0.00439 2.53881 R14 2.29176 -0.00021 0.00076 0.00000 0.00076 2.29252 R15 2.74703 0.00152 0.00296 0.00000 0.00296 2.75000 R16 2.87268 0.00012 0.00165 0.00000 0.00165 2.87433 R17 2.06229 0.00054 0.00235 0.00000 0.00235 2.06464 R18 2.06374 0.00019 0.00204 0.00000 0.00204 2.06578 R19 2.07038 0.00019 0.00131 0.00000 0.00131 2.07169 R20 2.06540 0.00040 0.00146 0.00000 0.00146 2.06686 R21 2.06771 0.00022 0.00132 0.00000 0.00132 2.06903 A1 1.94377 -0.00079 -0.00087 0.00000 -0.00086 1.94291 A2 1.94351 -0.00003 -0.00158 0.00000 -0.00158 1.94193 A3 1.95309 0.00004 -0.00155 0.00000 -0.00155 1.95155 A4 1.80875 0.00074 0.00764 0.00000 0.00763 1.81639 A5 1.91685 0.00026 -0.00166 0.00000 -0.00165 1.91520 A6 1.89199 -0.00014 -0.00142 0.00000 -0.00141 1.89057 A7 1.91654 0.00007 -0.00290 0.00000 -0.00290 1.91363 A8 1.94088 -0.00004 0.00132 0.00000 0.00132 1.94220 A9 1.92956 0.00004 0.00105 0.00000 0.00105 1.93061 A10 1.88732 -0.00003 0.00021 0.00000 0.00021 1.88753 A11 1.89268 -0.00001 0.00034 0.00000 0.00034 1.89303 A12 1.89567 -0.00002 -0.00003 0.00000 -0.00003 1.89564 A13 2.10813 0.00457 0.01485 0.00000 0.01485 2.12298 A14 2.04510 0.00464 0.01522 0.00000 0.01543 2.06052 A15 2.11952 -0.00182 -0.00577 0.00000 -0.00556 2.11396 A16 2.11344 -0.00210 -0.00582 0.00000 -0.00562 2.10783 A17 1.92555 0.00237 0.01279 0.00000 0.01290 1.93845 A18 2.15012 -0.00084 -0.00420 0.00000 -0.00409 2.14602 A19 2.20438 -0.00093 -0.00643 0.00000 -0.00632 2.19807 A20 2.02381 0.00241 0.00929 0.00000 0.00929 2.03310 A21 1.94348 -0.00040 -0.00018 0.00000 -0.00018 1.94330 A22 1.80356 0.00084 0.00974 0.00000 0.00974 1.81330 A23 1.89593 0.00002 -0.00012 0.00000 -0.00012 1.89581 A24 1.95218 -0.00038 -0.00322 0.00000 -0.00321 1.94897 A25 1.94925 0.00004 -0.00273 0.00000 -0.00273 1.94653 A26 1.91343 -0.00004 -0.00265 0.00000 -0.00264 1.91079 A27 1.91146 0.00009 -0.00196 0.00000 -0.00196 1.90950 A28 1.93412 0.00001 0.00021 0.00000 0.00021 1.93433 A29 1.93394 0.00006 0.00146 0.00000 0.00146 1.93540 A30 1.88962 -0.00007 0.00017 0.00000 0.00017 1.88979 A31 1.89093 -0.00004 0.00013 0.00000 0.00013 1.89106 A32 1.90271 -0.00006 -0.00004 0.00000 -0.00004 1.90268 A33 3.23247 -0.00092 -0.02583 0.00000 -0.02586 3.20662 A34 3.19648 -0.00473 -0.04790 0.00000 -0.04786 3.14862 A35 3.20074 -0.00360 0.00000 0.00000 0.00011 3.20084 A36 3.03380 -0.00032 0.05829 0.00000 0.05835 3.09215 D1 3.04613 0.00024 0.00890 0.00000 0.00890 3.05503 D2 -1.14887 0.00022 0.00811 0.00000 0.00811 -1.14076 D3 0.95842 0.00018 0.00966 0.00000 0.00967 0.96809 D4 1.03662 -0.00016 0.00096 0.00000 0.00096 1.03758 D5 3.12481 -0.00018 0.00017 0.00000 0.00017 3.12498 D6 -1.05108 -0.00022 0.00172 0.00000 0.00172 -1.04936 D7 -1.08402 0.00002 0.00498 0.00000 0.00498 -1.07904 D8 1.00417 -0.00000 0.00419 0.00000 0.00419 1.00836 D9 3.11146 -0.00004 0.00574 0.00000 0.00574 3.11721 D10 1.55440 -0.00029 -0.03133 0.00000 -0.03132 1.52308 D11 -2.63753 -0.00029 -0.02912 0.00000 -0.02912 -2.66665 D12 -0.61916 0.00003 -0.02754 0.00000 -0.02754 -0.64670 D13 0.11579 -0.00311 -0.02443 0.00000 -0.02458 0.09121 D14 -3.13331 0.00429 0.03823 0.00000 0.03837 -3.09494 D15 -1.78976 0.00116 0.03562 0.00000 0.03559 -1.75417 D16 1.33302 0.00494 0.04546 0.00000 0.04533 1.37835 D17 1.49569 -0.00478 -0.05966 0.00000 -0.05953 1.43616 D18 -1.66472 -0.00100 -0.04982 0.00000 -0.04979 -1.71450 D19 3.11470 0.00393 0.02254 0.00000 0.02262 3.13732 D20 0.05642 -0.00393 -0.02280 0.00000 -0.02288 0.03353 D21 1.47216 -0.00010 -0.01705 0.00000 -0.01705 1.45511 D22 -2.71270 -0.00026 -0.01518 0.00000 -0.01518 -2.72788 D23 -0.68153 0.00011 -0.01341 0.00000 -0.01342 -0.69494 D24 3.05722 0.00029 0.00970 0.00000 0.00970 3.06692 D25 -1.14244 0.00027 0.00880 0.00000 0.00880 -1.13364 D26 0.97218 0.00024 0.00988 0.00000 0.00988 0.98206 D27 1.04898 -0.00026 -0.00029 0.00000 -0.00029 1.04869 D28 3.13251 -0.00028 -0.00119 0.00000 -0.00119 3.13132 D29 -1.03606 -0.00031 -0.00011 0.00000 -0.00011 -1.03617 D30 -1.10298 0.00005 0.00751 0.00000 0.00751 -1.09547 D31 0.98054 0.00003 0.00661 0.00000 0.00661 0.98715 D32 3.09516 0.00001 0.00769 0.00000 0.00769 3.10285 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.287671 0.001800 NO RMS Displacement 0.074303 0.001200 NO Predicted change in Energy=-1.093924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062284 -0.037736 0.046381 2 6 0 0.844128 -0.907864 1.018270 3 1 0 0.965173 -0.379098 1.971010 4 1 0 0.323105 -1.850644 1.215233 5 1 0 1.837816 -1.134652 0.618981 6 8 0 -0.019621 -0.652831 -1.262617 7 6 0 -1.000036 -1.522353 -1.574675 8 6 0 -2.055614 -1.746909 -0.593825 9 6 0 -2.964851 -2.013127 0.163673 10 6 0 -4.081512 -2.275993 1.056457 11 8 0 -3.901532 -3.424651 1.729608 12 6 0 -4.951375 -3.800272 2.664728 13 6 0 -6.094490 -4.511665 1.957092 14 1 0 -6.829264 -4.847127 2.698328 15 1 0 -6.596879 -3.838811 1.256286 16 1 0 -5.730570 -5.388276 1.411308 17 1 0 -4.446062 -4.457549 3.376299 18 1 0 -5.297010 -2.900920 3.181169 19 8 0 -5.018224 -1.515599 1.183337 20 8 0 -1.032391 -2.066701 -2.653731 21 1 0 0.574365 0.910370 -0.137071 22 1 0 -0.944805 0.180914 0.415694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520846 0.000000 3 H 2.153122 1.096339 0.000000 4 H 2.172759 1.095032 1.774514 0.000000 5 H 2.164165 1.094660 1.777737 1.778346 0.000000 6 O 1.448629 2.452255 3.391326 2.773438 2.687497 7 C 2.441400 3.240664 4.212002 3.105167 3.607748 8 C 2.795823 3.422185 4.192188 2.990277 4.123658 9 C 3.616555 4.057126 4.624025 3.455840 4.903533 10 C 4.816751 5.112257 5.468423 4.427954 6.044211 11 O 5.478712 5.418627 5.746172 4.537581 6.278353 12 C 6.793319 6.683166 6.869586 5.807083 7.575205 13 C 7.846828 7.874845 8.180290 6.986909 8.724462 14 H 8.812292 8.787567 9.013630 7.895242 9.655280 15 H 7.762505 8.000981 8.346561 7.200046 8.880468 16 H 8.003028 7.965879 8.380818 7.014290 8.717888 17 H 7.137806 6.793134 6.920265 5.849026 7.624406 18 H 6.837159 6.809110 6.858499 6.045963 7.783974 19 O 5.411867 5.896081 6.141100 5.351922 6.889769 20 O 3.550439 4.283435 5.312861 4.105232 4.451679 21 H 1.093063 2.171074 2.501892 3.084649 2.519928 22 H 1.094727 2.179178 2.525992 2.524695 3.084643 6 7 8 9 10 6 O 0.000000 7 C 1.347094 0.000000 8 C 2.406149 1.458333 0.000000 9 C 3.543880 2.668935 1.213008 0.000000 10 C 4.950931 4.121447 2.666013 1.453648 0.000000 11 O 5.630775 4.791211 3.408897 2.306930 1.343480 12 C 7.046461 6.226920 4.818703 3.659978 2.380466 13 C 7.884235 6.882066 5.519382 4.387902 3.140295 14 H 8.924821 7.955663 6.575512 5.421228 4.105680 15 H 7.730178 6.686178 5.331234 4.209341 2.968063 16 H 7.886016 6.799957 5.548461 4.538438 3.540002 17 H 7.455790 6.708399 5.368771 4.300017 3.205268 18 H 7.256168 6.556103 5.107737 3.915664 2.526335 19 O 5.631438 4.873655 3.462495 2.345973 1.213148 20 O 2.227090 1.209017 2.322168 3.416876 4.806916 21 H 2.015756 3.234747 3.766503 4.600363 5.766682 22 H 2.089934 2.620255 2.443261 2.992978 4.035579 11 12 13 14 15 11 O 0.000000 12 C 1.455235 0.000000 13 C 2.458131 1.521032 0.000000 14 H 3.396096 2.150233 1.096293 0.000000 15 H 2.767753 2.166305 1.093735 1.774877 0.000000 16 H 2.702316 2.167940 1.094881 1.776623 1.781956 17 H 2.018658 1.092560 2.175865 2.508200 3.082743 18 H 2.080549 1.093165 2.174589 2.523620 2.504890 19 O 2.278134 2.723733 3.276196 4.083399 2.809766 20 O 5.411992 6.830059 7.270652 8.365348 7.027954 21 H 6.504657 7.782932 8.846333 9.798060 8.713375 22 H 4.844451 6.079522 7.135507 8.069601 6.986467 16 17 18 19 20 16 H 0.000000 17 H 2.525352 0.000000 18 H 3.083394 1.784736 0.000000 19 O 3.944241 3.713694 2.447074 0.000000 20 O 7.044877 7.330114 7.275229 5.560006 0.000000 21 H 9.045586 8.146350 7.746593 6.237456 4.216420 22 H 7.410173 6.522217 6.007266 4.478859 3.805366 21 22 21 H 0.000000 22 H 1.773566 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079214 1.074644 0.551141 2 6 0 -2.933042 2.018232 -0.632602 3 1 0 -2.847568 3.050329 -0.272840 4 1 0 -2.037216 1.785761 -1.217879 5 1 0 -3.806420 1.951164 -1.289102 6 8 0 -3.311003 -0.286845 0.113936 7 6 0 -2.291976 -1.123410 -0.162473 8 6 0 -0.934157 -0.660981 0.100631 9 6 0 0.228801 -0.359280 0.267649 10 6 0 1.614424 -0.007219 0.530697 11 8 0 2.234237 0.387511 -0.594007 12 6 0 3.631130 0.774100 -0.463817 13 6 0 4.547439 -0.439259 -0.504783 14 1 0 5.592140 -0.107734 -0.481370 15 1 0 4.373727 -1.087133 0.359127 16 1 0 4.389584 -1.016931 -1.421375 17 1 0 3.800548 1.436502 -1.315996 18 1 0 3.752365 1.337141 0.465320 19 8 0 2.103906 -0.037701 1.640295 20 8 0 -2.495749 -2.242399 -0.572429 21 1 0 -3.964352 1.317484 1.144731 22 1 0 -2.204360 1.107924 1.208370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7677658 0.3650022 0.3359638 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.5626355191 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.58D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000012 -0.000041 -0.001101 Ang= -0.13 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.000257 0.000134 0.003280 Ang= 0.38 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.705300897 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598115 -0.000351867 -0.000046750 2 6 0.000154175 0.000178561 0.000243772 3 1 0.000087588 -0.000276128 -0.000133055 4 1 0.000028682 0.000208314 -0.000064758 5 1 -0.000228989 0.000050772 0.000053579 6 8 0.000316852 -0.001575931 0.000647859 7 6 -0.002223479 0.003916727 -0.002139266 8 6 0.000676754 -0.000320025 0.001595832 9 6 0.000125382 -0.002160461 -0.000013834 10 6 0.000971270 0.002902603 0.002796577 11 8 0.000491745 -0.000706418 -0.001634509 12 6 -0.000563675 0.000523384 -0.000094927 13 6 0.000092477 0.000026326 0.000155122 14 1 0.000067699 0.000010480 -0.000261408 15 1 0.000076755 -0.000128935 0.000160236 16 1 -0.000028419 0.000216856 0.000113453 17 1 0.000263190 0.000373698 -0.000478823 18 1 0.000174870 -0.000217862 -0.000286832 19 8 -0.000505665 -0.000917078 -0.001211268 20 8 0.000907226 -0.001152620 0.000893436 21 1 -0.000336173 -0.000451744 -0.000313382 22 1 0.000049851 -0.000148651 0.000018947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916727 RMS 0.000988051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109763 RMS 0.000748601 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 ITU= 0 0 -1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00302 0.00308 0.01213 0.01475 Eigenvalues --- 0.01895 0.02015 0.02096 0.02692 0.03940 Eigenvalues --- 0.04287 0.04835 0.04946 0.05435 0.05474 Eigenvalues --- 0.05495 0.05538 0.05652 0.05698 0.10494 Eigenvalues --- 0.11757 0.11837 0.12325 0.13886 0.13903 Eigenvalues --- 0.15676 0.15925 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.20974 0.22035 0.22272 0.24790 Eigenvalues --- 0.25011 0.25037 0.25750 0.28388 0.28970 Eigenvalues --- 0.29134 0.31420 0.31799 0.31809 0.31926 Eigenvalues --- 0.32023 0.32104 0.32136 0.32143 0.32189 Eigenvalues --- 0.32193 0.36898 0.42956 0.47433 0.50797 Eigenvalues --- 0.53644 0.62324 0.96502 0.98659 1.02004 RFO step: Lambda=-3.21105980D-04 EMin= 2.28748880D-03 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.02103971 RMS(Int)= 0.00015594 Iteration 2 RMS(Cart)= 0.00034539 RMS(Int)= 0.00004140 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87398 0.00001 0.00000 -0.00010 -0.00010 2.87389 R2 2.73751 -0.00061 0.00000 -0.00079 -0.00079 2.73672 R3 2.06559 -0.00050 0.00000 -0.00139 -0.00138 2.06421 R4 2.06873 -0.00007 0.00000 -0.00047 -0.00047 2.06827 R5 2.07178 -0.00024 0.00000 -0.00072 -0.00072 2.07106 R6 2.06931 -0.00020 0.00000 -0.00061 -0.00060 2.06871 R7 2.06861 -0.00024 0.00000 -0.00067 -0.00067 2.06794 R8 2.54564 -0.00183 0.00000 -0.00289 -0.00288 2.54275 R9 2.75585 -0.00072 0.00000 -0.00057 -0.00057 2.75528 R10 2.28471 -0.00030 0.00000 -0.00050 -0.00050 2.28422 R11 2.29225 -0.00133 0.00000 -0.00104 -0.00104 2.29122 R12 2.74700 -0.00162 0.00000 -0.00259 -0.00258 2.74441 R13 2.53881 -0.00117 0.00000 -0.00154 -0.00154 2.53727 R14 2.29252 -0.00031 0.00000 -0.00083 -0.00083 2.29169 R15 2.75000 -0.00071 0.00000 -0.00075 -0.00075 2.74924 R16 2.87433 -0.00029 0.00000 -0.00121 -0.00121 2.87313 R17 2.06464 -0.00041 0.00000 -0.00113 -0.00112 2.06351 R18 2.06578 -0.00037 0.00000 -0.00125 -0.00125 2.06454 R19 2.07169 -0.00023 0.00000 -0.00061 -0.00061 2.07108 R20 2.06686 -0.00022 0.00000 -0.00060 -0.00060 2.06626 R21 2.06903 -0.00024 0.00000 -0.00067 -0.00067 2.06835 A1 1.94291 0.00013 -0.00000 -0.00080 -0.00080 1.94211 A2 1.94193 0.00023 -0.00000 0.00105 0.00105 1.94298 A3 1.95155 -0.00007 -0.00000 0.00037 0.00036 1.95191 A4 1.81639 -0.00036 0.00000 -0.00256 -0.00256 1.81383 A5 1.91520 0.00002 -0.00000 0.00139 0.00139 1.91658 A6 1.89057 0.00002 -0.00000 0.00041 0.00041 1.89099 A7 1.91363 0.00035 -0.00000 0.00280 0.00280 1.91643 A8 1.94220 -0.00017 0.00000 -0.00129 -0.00129 1.94091 A9 1.93061 -0.00008 0.00000 -0.00076 -0.00076 1.92985 A10 1.88753 -0.00008 0.00000 -0.00025 -0.00025 1.88728 A11 1.89303 -0.00010 0.00000 -0.00032 -0.00032 1.89271 A12 1.89564 0.00007 -0.00000 -0.00017 -0.00018 1.89546 A13 2.12298 -0.00211 0.00001 -0.00525 -0.00524 2.11774 A14 2.06052 -0.00172 0.00001 -0.00444 -0.00460 2.05592 A15 2.11396 0.00093 -0.00000 0.00317 0.00299 2.11696 A16 2.10783 0.00093 -0.00000 0.00260 0.00243 2.11026 A17 1.93845 -0.00172 0.00000 -0.00524 -0.00536 1.93309 A18 2.14602 0.00081 -0.00000 0.00232 0.00219 2.14822 A19 2.19807 0.00099 -0.00000 0.00391 0.00378 2.20184 A20 2.03310 -0.00136 0.00000 -0.00424 -0.00424 2.02886 A21 1.94330 0.00014 -0.00000 -0.00071 -0.00071 1.94258 A22 1.81330 -0.00044 0.00000 -0.00385 -0.00384 1.80946 A23 1.89581 -0.00006 -0.00000 0.00001 0.00001 1.89582 A24 1.94897 0.00027 -0.00000 0.00160 0.00159 1.95056 A25 1.94653 0.00004 -0.00000 0.00151 0.00151 1.94804 A26 1.91079 0.00002 -0.00000 0.00108 0.00107 1.91186 A27 1.90950 0.00024 -0.00000 0.00222 0.00222 1.91172 A28 1.93433 -0.00002 0.00000 -0.00009 -0.00009 1.93423 A29 1.93540 -0.00011 0.00000 -0.00113 -0.00112 1.93428 A30 1.88979 -0.00009 0.00000 -0.00045 -0.00045 1.88934 A31 1.89106 -0.00005 0.00000 -0.00026 -0.00026 1.89080 A32 1.90268 0.00003 -0.00000 -0.00029 -0.00029 1.90238 A33 3.20662 0.00061 -0.00001 0.00978 0.00979 3.21641 A34 3.14862 -0.00022 -0.00002 0.00869 0.00872 3.15734 A35 3.20084 -0.00160 -0.00000 0.00238 0.00238 3.20323 A36 3.09215 -0.00210 0.00002 -0.01966 -0.01963 3.07252 D1 3.05503 -0.00010 0.00000 -0.00542 -0.00541 3.04961 D2 -1.14076 -0.00008 0.00000 -0.00472 -0.00472 -1.14548 D3 0.96809 -0.00015 0.00000 -0.00633 -0.00632 0.96176 D4 1.03758 0.00012 0.00000 -0.00240 -0.00240 1.03518 D5 3.12498 0.00015 0.00000 -0.00171 -0.00171 3.12327 D6 -1.04936 0.00007 0.00000 -0.00331 -0.00331 -1.05267 D7 -1.07904 -0.00002 0.00000 -0.00393 -0.00393 -1.08297 D8 1.00836 -0.00000 0.00000 -0.00324 -0.00324 1.00512 D9 3.11721 -0.00008 0.00000 -0.00484 -0.00484 3.11237 D10 1.52308 0.00016 -0.00001 0.02319 0.02318 1.54626 D11 -2.66665 0.00029 -0.00001 0.02251 0.02250 -2.64415 D12 -0.64670 0.00014 -0.00001 0.02228 0.02227 -0.62442 D13 0.09121 -0.00161 -0.00001 -0.02343 -0.02343 0.06778 D14 -3.09494 0.00182 0.00001 0.01058 0.01059 -3.08435 D15 -1.75417 -0.00009 0.00001 0.00654 0.00659 -1.74758 D16 1.37835 0.00169 0.00002 0.04137 0.04135 1.41971 D17 1.43616 -0.00164 -0.00002 -0.01759 -0.01758 1.41858 D18 -1.71450 0.00014 -0.00002 0.01724 0.01718 -1.69732 D19 3.13732 0.00112 0.00001 0.01363 0.01371 -3.13215 D20 0.03353 -0.00113 -0.00001 -0.01557 -0.01564 0.01789 D21 1.45511 0.00010 -0.00001 0.01314 0.01313 1.46824 D22 -2.72788 0.00022 -0.00001 0.01238 0.01237 -2.71551 D23 -0.69494 -0.00001 -0.00000 0.01170 0.01169 -0.68325 D24 3.06692 -0.00013 0.00000 -0.00589 -0.00589 3.06104 D25 -1.13364 -0.00010 0.00000 -0.00509 -0.00509 -1.13872 D26 0.98206 -0.00015 0.00000 -0.00628 -0.00628 0.97578 D27 1.04869 0.00017 -0.00000 -0.00165 -0.00165 1.04704 D28 3.13132 0.00019 -0.00000 -0.00085 -0.00085 3.13047 D29 -1.03617 0.00014 -0.00000 -0.00205 -0.00204 -1.03822 D30 -1.09547 -0.00008 0.00000 -0.00532 -0.00531 -1.10079 D31 0.98715 -0.00005 0.00000 -0.00452 -0.00451 0.98264 D32 3.10285 -0.00010 0.00000 -0.00571 -0.00571 3.09714 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.056509 0.001800 NO RMS Displacement 0.021042 0.001200 NO Predicted change in Energy=-1.616379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060361 -0.043107 0.045339 2 6 0 0.859123 -0.907446 1.008520 3 1 0 0.988794 -0.380100 1.960475 4 1 0 0.346335 -1.853381 1.210136 5 1 0 1.848941 -1.127731 0.597130 6 8 0 -0.025281 -0.656493 -1.263757 7 6 0 -1.015592 -1.513936 -1.571373 8 6 0 -2.052593 -1.741722 -0.572071 9 6 0 -2.953586 -2.015200 0.191787 10 6 0 -4.075265 -2.267253 1.079157 11 8 0 -3.902164 -3.417295 1.750120 12 6 0 -4.966466 -3.793041 2.668066 13 6 0 -6.089965 -4.517804 1.944146 14 1 0 -6.834709 -4.859192 2.672128 15 1 0 -6.586575 -3.852580 1.232516 16 1 0 -5.707158 -5.391642 1.407628 17 1 0 -4.466823 -4.440829 3.391333 18 1 0 -5.326913 -2.892938 3.171514 19 8 0 -5.020220 -1.514158 1.181999 20 8 0 -1.053782 -2.070350 -2.643770 21 1 0 0.561377 0.909136 -0.142817 22 1 0 -0.945203 0.165566 0.423731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520795 0.000000 3 H 2.154831 1.095959 0.000000 4 H 2.171549 1.094712 1.773787 0.000000 5 H 2.163308 1.094307 1.776939 1.777686 0.000000 6 O 1.448209 2.451202 3.391226 2.773226 2.682848 7 C 2.436139 3.246265 4.216290 3.115584 3.613463 8 C 2.780479 3.416486 4.185432 2.990582 4.118978 9 C 3.604785 4.053508 4.619975 3.457267 4.900630 10 C 4.808223 5.118813 5.475651 4.442858 6.052030 11 O 5.476589 5.433154 5.761100 4.559293 6.296562 12 C 6.797771 6.709563 6.900288 5.840693 7.605420 13 C 7.839317 7.886692 8.199372 7.004561 8.736892 14 H 8.811168 8.807891 9.043004 7.920840 9.676528 15 H 7.752628 8.010144 8.365062 7.215437 8.887432 16 H 7.982915 7.961366 8.381943 7.014490 8.713924 17 H 7.143600 6.821165 6.949866 5.883791 7.659834 18 H 6.849615 6.847464 6.904283 6.092079 7.825362 19 O 5.410017 5.913109 6.164443 5.377338 6.904836 20 O 3.547159 4.283780 5.313015 4.106092 4.451715 21 H 1.092331 2.171220 2.503727 3.083541 2.520748 22 H 1.094479 2.179203 2.529758 2.522429 3.083817 6 7 8 9 10 6 O 0.000000 7 C 1.345567 0.000000 8 C 2.401279 1.458034 0.000000 9 C 3.541138 2.667550 1.212460 0.000000 10 C 4.948349 4.117571 2.663445 1.452281 0.000000 11 O 5.633444 4.794516 3.408963 2.300885 1.342666 12 C 7.050707 6.227083 4.816332 3.652993 2.376321 13 C 7.872786 6.865229 5.508027 4.378432 3.142006 14 H 8.917520 7.941043 6.565979 5.413270 4.107339 15 H 7.713425 6.660848 5.316883 4.202105 2.973796 16 H 7.863946 6.776566 5.531453 4.523360 3.540166 17 H 7.464472 6.716111 5.368636 4.290764 3.197484 18 H 7.265027 6.556227 5.104988 3.909204 2.517154 19 O 5.627319 4.859846 3.454758 2.345748 1.212711 20 O 2.227385 1.208755 2.323264 3.413602 4.798782 21 H 2.012925 3.224730 3.747552 4.584612 5.751618 22 H 2.090371 2.608855 2.419852 2.973742 4.018144 11 12 13 14 15 11 O 0.000000 12 C 1.454836 0.000000 13 C 2.456673 1.520392 0.000000 14 H 3.395436 2.151053 1.095968 0.000000 15 H 2.768294 2.165433 1.093417 1.774069 0.000000 16 H 2.696915 2.166299 1.094525 1.775904 1.781221 17 H 2.014954 1.091965 2.175975 2.509814 3.082187 18 H 2.079717 1.092505 2.174596 2.527645 2.503472 19 O 2.279197 2.721138 3.278279 4.086821 2.815002 20 O 5.406829 6.818530 7.238932 8.333998 6.986682 21 H 6.498031 7.782582 8.834447 9.792835 8.698201 22 H 4.831130 6.072739 7.121390 8.061623 6.973142 16 17 18 19 20 16 H 0.000000 17 H 2.525383 0.000000 18 H 3.082109 1.784388 0.000000 19 O 3.944321 3.708478 2.439932 0.000000 20 O 7.007047 7.327379 7.263183 5.538816 0.000000 21 H 9.022096 8.148321 7.753226 6.227497 4.211988 22 H 7.384228 6.513627 6.008672 4.472382 3.797456 21 22 21 H 0.000000 22 H 1.773036 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079815 1.063985 0.548953 2 6 0 -2.954441 2.009477 -0.635592 3 1 0 -2.876306 3.042904 -0.279153 4 1 0 -2.061971 1.785191 -1.228539 5 1 0 -3.832697 1.932296 -1.283833 6 8 0 -3.308468 -0.297802 0.112419 7 6 0 -2.284102 -1.129617 -0.150849 8 6 0 -0.932341 -0.644230 0.100157 9 6 0 0.229530 -0.335070 0.256794 10 6 0 1.612208 0.013438 0.532225 11 8 0 2.236546 0.406133 -0.589713 12 6 0 3.637612 0.772860 -0.451602 13 6 0 4.537736 -0.450770 -0.515632 14 1 0 5.587084 -0.135424 -0.491709 15 1 0 4.358749 -1.110077 0.338088 16 1 0 4.367587 -1.011055 -1.440356 17 1 0 3.811804 1.447941 -1.292025 18 1 0 3.764832 1.317365 0.486959 19 8 0 2.101584 -0.045273 1.640255 20 8 0 -2.474621 -2.246858 -0.571046 21 1 0 -3.959756 1.297826 1.152450 22 1 0 -2.197998 1.102985 1.196072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7712260 0.3653690 0.3363197 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.9822856819 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000305 -0.000063 -0.000888 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.705467443 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048863 0.000361132 -0.000044100 2 6 0.000017383 -0.000029727 -0.000041138 3 1 -0.000019010 0.000010831 -0.000040971 4 1 -0.000013295 -0.000025552 -0.000014397 5 1 -0.000004913 -0.000004547 -0.000010897 6 8 0.000127389 -0.000449099 0.000226054 7 6 -0.000100744 0.000100933 -0.000098885 8 6 0.000026479 -0.000060418 -0.000088423 9 6 -0.000196172 -0.000152071 0.000224159 10 6 0.000514178 0.000411158 -0.000254750 11 8 -0.000177366 -0.000017583 -0.000215853 12 6 0.000036559 -0.000122787 0.000275334 13 6 0.000030296 -0.000025774 0.000001286 14 1 0.000026893 0.000018774 -0.000015675 15 1 -0.000006910 0.000015592 -0.000023834 16 1 -0.000006497 -0.000000574 -0.000017492 17 1 -0.000064413 -0.000008636 0.000094383 18 1 -0.000011950 -0.000007346 -0.000041086 19 8 -0.000156302 -0.000116767 0.000030935 20 8 -0.000044761 0.000080849 -0.000002440 21 1 -0.000058219 0.000109730 0.000060219 22 1 0.000032510 -0.000088120 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514178 RMS 0.000141830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269642 RMS 0.000081635 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 DE= -1.67D-04 DEPred=-1.62D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 3.0000D-01 2.4323D-01 Trust test= 1.03D+00 RLast= 8.11D-02 DXMaxT set to 2.43D-01 ITU= 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00225 0.00302 0.00308 0.01038 0.01475 Eigenvalues --- 0.01880 0.01995 0.02098 0.02739 0.03897 Eigenvalues --- 0.04373 0.04863 0.04956 0.05443 0.05481 Eigenvalues --- 0.05501 0.05539 0.05638 0.05686 0.10364 Eigenvalues --- 0.11756 0.11868 0.12282 0.13881 0.13921 Eigenvalues --- 0.15684 0.15925 0.16000 0.16001 0.16004 Eigenvalues --- 0.16019 0.20827 0.22053 0.22356 0.24845 Eigenvalues --- 0.24991 0.25293 0.25741 0.28866 0.28992 Eigenvalues --- 0.30058 0.31798 0.31809 0.31910 0.31995 Eigenvalues --- 0.32104 0.32136 0.32137 0.32193 0.32207 Eigenvalues --- 0.32480 0.37217 0.42969 0.47566 0.50798 Eigenvalues --- 0.54337 0.62119 0.96706 0.98669 1.02345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-9.37878183D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27143 -0.27143 Iteration 1 RMS(Cart)= 0.00754420 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00003052 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87389 -0.00005 -0.00003 -0.00014 -0.00017 2.87372 R2 2.73672 0.00006 -0.00022 0.00036 0.00014 2.73686 R3 2.06421 0.00006 -0.00038 0.00061 0.00024 2.06444 R4 2.06827 -0.00005 -0.00013 0.00002 -0.00011 2.06816 R5 2.07106 -0.00003 -0.00019 0.00018 -0.00001 2.07105 R6 2.06871 0.00003 -0.00016 0.00034 0.00018 2.06889 R7 2.06794 0.00000 -0.00018 0.00025 0.00007 2.06801 R8 2.54275 0.00005 -0.00078 0.00064 -0.00015 2.54261 R9 2.75528 -0.00002 -0.00015 0.00030 0.00015 2.75544 R10 2.28422 -0.00003 -0.00013 -0.00014 -0.00027 2.28395 R11 2.29122 0.00005 -0.00028 0.00025 -0.00003 2.29119 R12 2.74441 -0.00027 -0.00070 0.00011 -0.00059 2.74382 R13 2.53727 0.00013 -0.00042 0.00070 0.00028 2.53755 R14 2.29169 0.00005 -0.00022 -0.00008 -0.00030 2.29139 R15 2.74924 0.00020 -0.00020 0.00093 0.00072 2.74996 R16 2.87313 -0.00001 -0.00033 0.00018 -0.00014 2.87298 R17 2.06351 0.00004 -0.00031 0.00048 0.00017 2.06369 R18 2.06454 -0.00002 -0.00034 0.00029 -0.00005 2.06449 R19 2.07108 -0.00003 -0.00017 0.00016 -0.00001 2.07107 R20 2.06626 0.00003 -0.00016 0.00036 0.00020 2.06646 R21 2.06835 0.00001 -0.00018 0.00027 0.00009 2.06845 A1 1.94211 -0.00022 -0.00022 -0.00138 -0.00159 1.94052 A2 1.94298 0.00005 0.00028 0.00055 0.00084 1.94381 A3 1.95191 0.00003 0.00010 -0.00043 -0.00033 1.95158 A4 1.81383 0.00014 -0.00069 0.00221 0.00152 1.81535 A5 1.91658 0.00004 0.00038 -0.00074 -0.00037 1.91622 A6 1.89099 -0.00003 0.00011 -0.00002 0.00010 1.89108 A7 1.91643 -0.00004 0.00076 -0.00057 0.00019 1.91662 A8 1.94091 -0.00001 -0.00035 0.00001 -0.00035 1.94056 A9 1.92985 -0.00000 -0.00021 0.00015 -0.00006 1.92980 A10 1.88728 0.00003 -0.00007 0.00024 0.00018 1.88746 A11 1.89271 0.00002 -0.00009 0.00018 0.00010 1.89281 A12 1.89546 0.00000 -0.00005 -0.00001 -0.00005 1.89540 A13 2.11774 0.00025 -0.00142 0.00220 0.00078 2.11852 A14 2.05592 0.00007 -0.00125 0.00134 0.00005 2.05597 A15 2.11696 -0.00003 0.00081 -0.00059 0.00018 2.11713 A16 2.11026 -0.00003 0.00066 -0.00083 -0.00021 2.11005 A17 1.93309 -0.00001 -0.00145 0.00115 -0.00034 1.93276 A18 2.14822 0.00018 0.00060 0.00030 0.00086 2.14908 A19 2.20184 -0.00017 0.00102 -0.00150 -0.00051 2.20133 A20 2.02886 0.00024 -0.00115 0.00177 0.00062 2.02948 A21 1.94258 -0.00018 -0.00019 -0.00103 -0.00123 1.94136 A22 1.80946 0.00014 -0.00104 0.00230 0.00126 1.81072 A23 1.89582 0.00004 0.00000 -0.00030 -0.00030 1.89552 A24 1.95056 -0.00000 0.00043 -0.00015 0.00028 1.95084 A25 1.94804 0.00003 0.00041 -0.00040 0.00000 1.94804 A26 1.91186 -0.00002 0.00029 -0.00024 0.00005 1.91191 A27 1.91172 -0.00002 0.00060 -0.00031 0.00030 1.91202 A28 1.93423 -0.00000 -0.00003 -0.00005 -0.00007 1.93416 A29 1.93428 0.00002 -0.00031 0.00035 0.00005 1.93432 A30 1.88934 0.00001 -0.00012 0.00003 -0.00009 1.88925 A31 1.89080 0.00000 -0.00007 0.00008 0.00001 1.89081 A32 1.90238 -0.00001 -0.00008 -0.00011 -0.00019 1.90219 A33 3.21641 -0.00007 0.00266 -0.00264 0.00002 3.21643 A34 3.15734 -0.00001 0.00237 0.00019 0.00257 3.15992 A35 3.20323 -0.00004 0.00065 -0.00083 -0.00018 3.20304 A36 3.07252 -0.00006 -0.00533 0.00280 -0.00253 3.06999 D1 3.04961 0.00005 -0.00147 0.00230 0.00083 3.05045 D2 -1.14548 0.00005 -0.00128 0.00224 0.00096 -1.14452 D3 0.96176 0.00005 -0.00172 0.00234 0.00062 0.96239 D4 1.03518 -0.00002 -0.00065 0.00008 -0.00057 1.03460 D5 3.12327 -0.00001 -0.00046 0.00002 -0.00045 3.12282 D6 -1.05267 -0.00002 -0.00090 0.00012 -0.00078 -1.05346 D7 -1.08297 -0.00003 -0.00107 0.00001 -0.00105 -1.08402 D8 1.00512 -0.00003 -0.00088 -0.00005 -0.00093 1.00420 D9 3.11237 -0.00003 -0.00131 0.00005 -0.00126 3.11111 D10 1.54626 0.00007 0.00629 0.00367 0.00997 1.55622 D11 -2.64415 0.00009 0.00611 0.00493 0.01104 -2.63311 D12 -0.62442 0.00015 0.00605 0.00573 0.01178 -0.61265 D13 0.06778 -0.00011 -0.00636 -0.00130 -0.00765 0.06013 D14 -3.08435 -0.00011 0.00287 -0.00907 -0.00620 -3.09055 D15 -1.74758 -0.00003 0.00179 0.00760 0.00940 -1.73818 D16 1.41971 0.00005 0.01122 0.00122 0.01243 1.43214 D17 1.41858 -0.00001 -0.00477 0.01373 0.00897 1.42754 D18 -1.69732 0.00007 0.00466 0.00735 0.01200 -1.68532 D19 -3.13215 0.00004 0.00372 -0.00447 -0.00073 -3.13288 D20 0.01789 -0.00009 -0.00425 0.00159 -0.00268 0.01521 D21 1.46824 0.00003 0.00356 0.00107 0.00463 1.47287 D22 -2.71551 0.00002 0.00336 0.00173 0.00509 -2.71042 D23 -0.68325 0.00008 0.00317 0.00247 0.00564 -0.67761 D24 3.06104 0.00004 -0.00160 0.00185 0.00025 3.06129 D25 -1.13872 0.00004 -0.00138 0.00166 0.00028 -1.13844 D26 0.97578 0.00004 -0.00170 0.00173 0.00002 0.97580 D27 1.04704 -0.00002 -0.00045 -0.00027 -0.00072 1.04632 D28 3.13047 -0.00002 -0.00023 -0.00046 -0.00069 3.12978 D29 -1.03822 -0.00003 -0.00056 -0.00039 -0.00095 -1.03917 D30 -1.10079 -0.00001 -0.00144 0.00045 -0.00099 -1.10178 D31 0.98264 -0.00002 -0.00123 0.00027 -0.00096 0.98168 D32 3.09714 -0.00002 -0.00155 0.00033 -0.00122 3.09592 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019914 0.001800 NO RMS Displacement 0.007551 0.001200 NO Predicted change in Energy=-4.690305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062229 -0.045241 0.047672 2 6 0 0.865891 -0.909077 1.007077 3 1 0 0.996434 -0.383439 1.959849 4 1 0 0.356168 -1.856983 1.207718 5 1 0 1.855291 -1.125714 0.592657 6 8 0 -0.024489 -0.658582 -1.261457 7 6 0 -1.018926 -1.510141 -1.571756 8 6 0 -2.054731 -1.739482 -0.571452 9 6 0 -2.954902 -2.013849 0.193030 10 6 0 -4.078413 -2.264997 1.077821 11 8 0 -3.905328 -3.413362 1.751953 12 6 0 -4.970783 -3.788895 2.669254 13 6 0 -6.088035 -4.522438 1.944670 14 1 0 -6.834284 -4.863611 2.671204 15 1 0 -6.584801 -3.863030 1.227595 16 1 0 -5.699127 -5.397179 1.413944 17 1 0 -4.471332 -4.430291 3.398466 18 1 0 -5.337112 -2.887360 3.165792 19 8 0 -5.025735 -1.514457 1.175562 20 8 0 -1.061136 -2.061400 -2.646499 21 1 0 0.559022 0.909470 -0.139907 22 1 0 -0.943261 0.158564 0.428744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520705 0.000000 3 H 2.154887 1.095952 0.000000 4 H 2.171294 1.094807 1.773972 0.000000 5 H 2.163216 1.094343 1.777026 1.777758 0.000000 6 O 1.448284 2.449852 3.390399 2.770901 2.681329 7 C 2.436673 3.250261 4.219404 3.120362 3.618507 8 C 2.781239 3.422187 4.189982 2.998614 4.125546 9 C 3.605499 4.059761 4.625251 3.466609 4.907794 10 C 4.809724 5.127346 5.483823 4.455206 6.061534 11 O 5.476342 5.439745 5.766362 4.569338 6.305714 12 C 6.798444 6.717362 6.907103 5.851903 7.615778 13 C 7.840258 7.892563 8.204953 7.012524 8.744261 14 H 8.812576 8.814781 9.049758 7.929956 9.685089 15 H 7.755691 8.017936 8.373702 7.225072 8.895572 16 H 7.981426 7.962918 8.382490 7.017272 8.717176 17 H 7.142105 6.826686 6.952920 5.892881 7.669351 18 H 6.852240 6.859366 6.916482 6.108122 7.839329 19 O 5.414620 5.925043 6.177445 5.392887 6.916604 20 O 3.547591 4.288346 5.316728 4.111633 4.457936 21 H 1.092457 2.171832 2.504380 3.083911 2.521694 22 H 1.094423 2.178844 2.529915 2.521458 3.083526 6 7 8 9 10 6 O 0.000000 7 C 1.345490 0.000000 8 C 2.401319 1.458114 0.000000 9 C 3.541130 2.667619 1.212443 0.000000 10 C 4.948443 4.117101 2.662998 1.451967 0.000000 11 O 5.632971 4.795894 3.409515 2.300475 1.342816 12 C 7.050899 6.228648 4.817222 3.653252 2.377236 13 C 7.872435 6.865497 5.508471 4.379245 3.144209 14 H 8.917477 7.941464 6.566516 5.414065 4.109317 15 H 7.713726 6.659686 5.316725 4.203090 2.976260 16 H 7.862162 6.777001 5.531922 4.524193 3.542634 17 H 7.464254 6.719337 5.370350 4.291104 3.198168 18 H 7.265807 6.556509 5.104767 3.908358 2.516204 19 O 5.628858 4.858218 3.453919 2.345871 1.212552 20 O 2.227303 1.208612 2.323076 3.413435 4.797497 21 H 2.014236 3.224070 3.746316 4.583045 5.750296 22 H 2.090131 2.606204 2.416265 2.970124 4.015486 11 12 13 14 15 11 O 0.000000 12 C 1.455218 0.000000 13 C 2.455891 1.520316 0.000000 14 H 3.395148 2.151199 1.095965 0.000000 15 H 2.767080 2.165394 1.093523 1.774094 0.000000 16 H 2.695829 2.166302 1.094574 1.775945 1.781224 17 H 2.016311 1.092057 2.176176 2.510024 3.082405 18 H 2.079813 1.092480 2.174513 2.528184 2.503053 19 O 2.278898 2.721618 3.281456 4.089575 2.819431 20 O 5.409586 6.821057 7.239148 8.334242 6.983220 21 H 6.495878 7.781051 8.833711 9.792435 8.699484 22 H 4.825286 6.068217 7.118884 8.059468 6.974121 16 17 18 19 20 16 H 0.000000 17 H 2.526001 0.000000 18 H 3.082081 1.784474 0.000000 19 O 3.947887 3.708201 2.437793 0.000000 20 O 7.008965 7.333669 7.262845 5.534017 0.000000 21 H 9.019573 8.144789 7.752932 6.228595 4.211174 22 H 7.379374 6.505700 6.006248 4.474744 3.794635 21 22 21 H 0.000000 22 H 1.773154 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.080377 1.062251 0.550870 2 6 0 -2.961403 2.012754 -0.630203 3 1 0 -2.883318 3.044882 -0.270032 4 1 0 -2.070997 1.791891 -1.227696 5 1 0 -3.842210 1.936713 -1.275172 6 8 0 -3.307657 -0.297612 0.107424 7 6 0 -2.283228 -1.130001 -0.153375 8 6 0 -0.931533 -0.644423 0.098080 9 6 0 0.230199 -0.334954 0.255009 10 6 0 1.612777 0.009890 0.533879 11 8 0 2.237378 0.412313 -0.584639 12 6 0 3.638869 0.777971 -0.444002 13 6 0 4.537894 -0.445325 -0.525609 14 1 0 5.587612 -0.131430 -0.499174 15 1 0 4.359620 -1.115764 0.319685 16 1 0 4.365742 -0.993387 -1.457319 17 1 0 3.812594 1.464572 -1.275259 18 1 0 3.767231 1.309345 0.501872 19 8 0 2.103202 -0.060764 1.640573 20 8 0 -2.473224 -2.247332 -0.573155 21 1 0 -3.957700 1.291962 1.159966 22 1 0 -2.195354 1.099394 1.193612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7695190 0.3651886 0.3360798 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.8844270022 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002298 -0.000089 -0.000194 Ang= -0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.705473867 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048370 0.000121967 -0.000035455 2 6 0.000052683 -0.000009337 0.000021347 3 1 -0.000006535 -0.000000715 -0.000026460 4 1 0.000009932 0.000028977 -0.000023380 5 1 -0.000025222 -0.000000375 0.000008514 6 8 0.000152176 -0.000181296 0.000093165 7 6 -0.000103504 0.000096486 0.000198869 8 6 0.000113055 -0.000020626 -0.000105894 9 6 -0.000208067 0.000051023 0.000062445 10 6 0.000349732 -0.000140661 -0.000091341 11 8 -0.000075020 -0.000092221 0.000081134 12 6 0.000065074 0.000027873 0.000021006 13 6 -0.000050804 -0.000054447 -0.000025694 14 1 0.000022703 0.000014624 -0.000008888 15 1 0.000028342 -0.000009374 0.000016875 16 1 -0.000011166 0.000024413 0.000008307 17 1 0.000005148 0.000033222 -0.000024457 18 1 -0.000015929 -0.000019870 -0.000016138 19 8 -0.000217681 0.000175961 0.000028381 20 8 -0.000015336 -0.000017807 -0.000200505 21 1 -0.000051518 -0.000005243 -0.000006468 22 1 0.000030306 -0.000022572 0.000024636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349732 RMS 0.000090127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281213 RMS 0.000053593 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 DE= -6.42D-06 DEPred=-4.69D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 4.0907D-01 9.7179D-02 Trust test= 1.37D+00 RLast= 3.24D-02 DXMaxT set to 2.43D-01 ITU= 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00181 0.00302 0.00308 0.00578 0.01475 Eigenvalues --- 0.01875 0.01989 0.02112 0.02837 0.04198 Eigenvalues --- 0.04443 0.04921 0.05199 0.05471 0.05487 Eigenvalues --- 0.05502 0.05541 0.05637 0.05684 0.10622 Eigenvalues --- 0.11755 0.11855 0.12273 0.13880 0.13973 Eigenvalues --- 0.15726 0.15914 0.16000 0.16001 0.16010 Eigenvalues --- 0.16023 0.21739 0.22125 0.22408 0.24845 Eigenvalues --- 0.25104 0.25631 0.25895 0.28786 0.28999 Eigenvalues --- 0.29376 0.31801 0.31817 0.31925 0.32025 Eigenvalues --- 0.32105 0.32136 0.32138 0.32192 0.32265 Eigenvalues --- 0.33091 0.37548 0.43072 0.47413 0.50812 Eigenvalues --- 0.54577 0.62226 0.97716 0.98643 1.04332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-7.04840139D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28783 -1.26103 -0.02680 Iteration 1 RMS(Cart)= 0.01019379 RMS(Int)= 0.00003356 Iteration 2 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 -0.00001 -0.00022 0.00014 -0.00008 2.87364 R2 2.73686 0.00001 0.00016 -0.00018 -0.00002 2.73684 R3 2.06444 -0.00003 0.00027 -0.00025 0.00002 2.06446 R4 2.06816 -0.00002 -0.00015 0.00010 -0.00005 2.06811 R5 2.07105 -0.00002 -0.00004 0.00001 -0.00003 2.07102 R6 2.06889 -0.00003 0.00022 -0.00020 0.00001 2.06890 R7 2.06801 -0.00003 0.00007 -0.00009 -0.00002 2.06799 R8 2.54261 0.00005 -0.00026 0.00004 -0.00022 2.54239 R9 2.75544 -0.00004 0.00018 -0.00030 -0.00012 2.75531 R10 2.28395 0.00019 -0.00036 0.00037 0.00001 2.28396 R11 2.29119 0.00011 -0.00007 0.00012 0.00006 2.29124 R12 2.74382 -0.00008 -0.00083 -0.00002 -0.00086 2.74296 R13 2.53755 0.00009 0.00032 0.00005 0.00037 2.53793 R14 2.29139 0.00028 -0.00041 0.00047 0.00006 2.29145 R15 2.74996 -0.00005 0.00091 -0.00075 0.00016 2.75013 R16 2.87298 0.00002 -0.00022 0.00021 -0.00001 2.87297 R17 2.06369 -0.00003 0.00019 -0.00023 -0.00003 2.06365 R18 2.06449 -0.00002 -0.00009 0.00003 -0.00006 2.06443 R19 2.07107 -0.00003 -0.00003 0.00000 -0.00002 2.07105 R20 2.06646 -0.00003 0.00024 -0.00018 0.00006 2.06652 R21 2.06845 -0.00003 0.00010 -0.00011 -0.00001 2.06843 A1 1.94052 -0.00002 -0.00207 0.00087 -0.00121 1.93931 A2 1.94381 0.00001 0.00110 -0.00050 0.00060 1.94442 A3 1.95158 -0.00000 -0.00042 0.00030 -0.00012 1.95145 A4 1.81535 -0.00000 0.00188 -0.00136 0.00053 1.81587 A5 1.91622 0.00002 -0.00044 0.00070 0.00026 1.91647 A6 1.89108 -0.00001 0.00013 -0.00012 0.00001 1.89110 A7 1.91662 -0.00001 0.00032 0.00010 0.00042 1.91705 A8 1.94056 -0.00002 -0.00048 -0.00015 -0.00063 1.93993 A9 1.92980 0.00001 -0.00009 0.00011 0.00002 1.92981 A10 1.88746 0.00002 0.00022 0.00002 0.00024 1.88770 A11 1.89281 0.00001 0.00012 -0.00003 0.00008 1.89289 A12 1.89540 0.00000 -0.00007 -0.00004 -0.00011 1.89529 A13 2.11852 0.00015 0.00087 -0.00033 0.00054 2.11906 A14 2.05597 0.00007 -0.00006 0.00010 0.00003 2.05600 A15 2.11713 -0.00007 0.00031 -0.00028 0.00002 2.11715 A16 2.11005 0.00000 -0.00021 0.00017 -0.00004 2.11000 A17 1.93276 0.00004 -0.00058 0.00036 -0.00023 1.93253 A18 2.14908 -0.00002 0.00117 -0.00072 0.00044 2.14952 A19 2.20133 -0.00002 -0.00056 0.00035 -0.00021 2.20112 A20 2.02948 0.00005 0.00069 -0.00062 0.00007 2.02956 A21 1.94136 0.00000 -0.00160 0.00071 -0.00089 1.94046 A22 1.81072 -0.00002 0.00152 -0.00146 0.00006 1.81078 A23 1.89552 0.00001 -0.00038 0.00043 0.00004 1.89557 A24 1.95084 0.00001 0.00040 -0.00000 0.00040 1.95124 A25 1.94804 -0.00001 0.00005 0.00013 0.00018 1.94822 A26 1.91191 0.00000 0.00009 0.00010 0.00019 1.91210 A27 1.91202 -0.00001 0.00044 -0.00004 0.00040 1.91242 A28 1.93416 -0.00002 -0.00009 -0.00019 -0.00028 1.93388 A29 1.93432 0.00001 0.00003 0.00002 0.00005 1.93437 A30 1.88925 0.00002 -0.00013 0.00010 -0.00002 1.88923 A31 1.89081 0.00001 0.00000 0.00006 0.00006 1.89087 A32 1.90219 0.00000 -0.00026 0.00005 -0.00021 1.90198 A33 3.21643 -0.00004 0.00029 -0.00119 -0.00089 3.21553 A34 3.15992 -0.00007 0.00354 -0.00429 -0.00074 3.15917 A35 3.20304 0.00003 -0.00017 0.00070 0.00053 3.20357 A36 3.06999 0.00012 -0.00378 0.00531 0.00153 3.07152 D1 3.05045 -0.00001 0.00093 -0.00111 -0.00018 3.05027 D2 -1.14452 -0.00001 0.00111 -0.00112 -0.00001 -1.14453 D3 0.96239 -0.00001 0.00063 -0.00120 -0.00056 0.96182 D4 1.03460 0.00000 -0.00080 0.00034 -0.00046 1.03414 D5 3.12282 0.00000 -0.00062 0.00033 -0.00029 3.12253 D6 -1.05346 -0.00000 -0.00110 0.00026 -0.00084 -1.05430 D7 -1.08402 0.00001 -0.00146 0.00065 -0.00082 -1.08484 D8 1.00420 0.00001 -0.00128 0.00064 -0.00065 1.00355 D9 3.11111 0.00001 -0.00176 0.00056 -0.00120 3.10991 D10 1.55622 0.00008 0.01346 0.00289 0.01635 1.57257 D11 -2.63311 0.00008 0.01482 0.00194 0.01676 -2.61635 D12 -0.61265 0.00008 0.01576 0.00140 0.01717 -0.59548 D13 0.06013 -0.00002 -0.01049 -0.00027 -0.01075 0.04938 D14 -3.09055 -0.00011 -0.00770 -0.00098 -0.00868 -3.09923 D15 -1.73818 0.00002 0.01228 0.00360 0.01588 -1.72230 D16 1.43214 -0.00000 0.01712 -0.00158 0.01553 1.44767 D17 1.42754 0.00003 0.01108 0.00111 0.01219 1.43974 D18 -1.68532 -0.00000 0.01591 -0.00407 0.01185 -1.67347 D19 -3.13288 0.00002 -0.00057 0.00022 -0.00035 -3.13322 D20 0.01521 0.00000 -0.00387 0.00310 -0.00077 0.01445 D21 1.47287 0.00002 0.00632 0.00075 0.00707 1.47994 D22 -2.71042 0.00003 0.00688 0.00025 0.00713 -2.70329 D23 -0.67761 0.00003 0.00757 -0.00017 0.00740 -0.67021 D24 3.06129 -0.00000 0.00016 -0.00018 -0.00001 3.06128 D25 -1.13844 -0.00000 0.00023 -0.00019 0.00004 -1.13840 D26 0.97580 -0.00001 -0.00014 -0.00024 -0.00038 0.97543 D27 1.04632 0.00001 -0.00097 0.00119 0.00022 1.04654 D28 3.12978 0.00001 -0.00091 0.00118 0.00027 3.13005 D29 -1.03917 0.00000 -0.00128 0.00113 -0.00015 -1.03931 D30 -1.10178 0.00001 -0.00142 0.00096 -0.00046 -1.10224 D31 0.98168 0.00000 -0.00136 0.00095 -0.00041 0.98127 D32 3.09592 -0.00000 -0.00172 0.00090 -0.00082 3.09510 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.030650 0.001800 NO RMS Displacement 0.010198 0.001200 NO Predicted change in Energy=-3.527784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063330 -0.051121 0.051828 2 6 0 0.871354 -0.913480 1.008829 3 1 0 1.001716 -0.389085 1.962293 4 1 0 0.364766 -1.863311 1.208343 5 1 0 1.860740 -1.126451 0.592511 6 8 0 -0.022025 -0.664169 -1.257515 7 6 0 -1.023379 -1.505039 -1.574150 8 6 0 -2.060821 -1.733674 -0.575479 9 6 0 -2.961795 -2.007532 0.188286 10 6 0 -4.084471 -2.259278 1.073221 11 8 0 -3.908259 -3.405705 1.750226 12 6 0 -4.972553 -3.781839 2.668766 13 6 0 -6.082741 -4.528643 1.946889 14 1 0 -6.828441 -4.870191 2.673791 15 1 0 -6.582369 -3.877777 1.223973 16 1 0 -5.686249 -5.404114 1.423038 17 1 0 -4.469794 -4.414072 3.403656 18 1 0 -5.346301 -2.879196 3.157635 19 8 0 -5.034180 -1.511454 1.168967 20 8 0 -1.069194 -2.049217 -2.652356 21 1 0 0.555830 0.905934 -0.135188 22 1 0 -0.942527 0.147919 0.434373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520664 0.000000 3 H 2.155148 1.095937 0.000000 4 H 2.170812 1.094813 1.774116 0.000000 5 H 2.163183 1.094332 1.777058 1.777681 0.000000 6 O 1.448273 2.448796 3.389821 2.769116 2.679759 7 C 2.436928 3.257566 4.225256 3.130107 3.627105 8 C 2.781459 3.432258 4.198492 3.013685 4.136612 9 C 3.605211 4.069799 4.634208 3.482430 4.918998 10 C 4.808685 5.135710 5.491573 4.468866 6.071237 11 O 5.469124 5.441099 5.766527 4.575081 6.310044 12 C 6.791667 6.718193 6.906647 5.856668 7.619436 13 C 7.836686 7.893592 8.205225 7.015682 8.746893 14 H 8.808782 8.815583 9.049746 7.932912 9.687579 15 H 7.757740 8.024420 8.380598 7.233326 8.902507 16 H 7.974485 7.958613 8.376765 7.014140 8.714656 17 H 7.128766 6.820352 6.943736 5.890565 7.667245 18 H 6.848952 6.865903 6.922919 6.119481 7.848147 19 O 5.418965 5.937891 6.190405 5.410543 6.929679 20 O 3.547902 4.296498 5.323504 4.122596 4.468241 21 H 1.092468 2.172234 2.505058 3.083877 2.522484 22 H 1.094397 2.178700 2.530414 2.520534 3.083397 6 7 8 9 10 6 O 0.000000 7 C 1.345373 0.000000 8 C 2.401187 1.458048 0.000000 9 C 3.540792 2.667609 1.212472 0.000000 10 C 4.947744 4.116763 2.662637 1.451513 0.000000 11 O 5.627197 4.794428 3.408463 2.300074 1.343013 12 C 7.045798 6.227530 4.816460 3.652956 2.377529 13 C 7.869857 6.865642 5.509087 4.380524 3.147443 14 H 8.914768 7.941536 6.567016 5.415118 4.111941 15 H 7.715126 6.660461 5.317857 4.204643 2.980228 16 H 7.857218 6.777041 5.532624 4.525929 3.546556 17 H 7.454592 6.717053 5.368538 4.290000 3.197270 18 H 7.262768 6.554826 5.103208 3.906750 2.514218 19 O 5.632708 4.859142 3.454466 2.345764 1.212582 20 O 2.227218 1.208618 2.322996 3.413637 4.797494 21 H 2.014636 3.221382 3.742759 4.578931 5.745539 22 H 2.090286 2.602493 2.410554 2.963776 4.009306 11 12 13 14 15 11 O 0.000000 12 C 1.455305 0.000000 13 C 2.455206 1.520309 0.000000 14 H 3.394871 2.151478 1.095951 0.000000 15 H 2.765982 2.165211 1.093555 1.774094 0.000000 16 H 2.694798 2.166328 1.094567 1.775967 1.781113 17 H 2.016421 1.092039 2.176441 2.510770 3.082468 18 H 2.079897 1.092449 2.174609 2.528815 2.502814 19 O 2.278980 2.721735 3.287564 4.094507 2.828321 20 O 5.411384 6.822941 7.241289 8.336346 6.983169 21 H 6.486379 7.771769 8.828381 9.786799 8.699718 22 H 4.811994 6.056122 7.111943 8.052354 6.974060 16 17 18 19 20 16 H 0.000000 17 H 2.526420 0.000000 18 H 3.082143 1.784554 0.000000 19 O 3.955067 3.706422 2.433709 0.000000 20 O 7.012943 7.337023 7.262127 5.532884 0.000000 21 H 9.011566 8.129131 7.746292 6.228387 4.208296 22 H 7.369222 6.486140 5.997733 4.476022 3.790955 21 22 21 H 0.000000 22 H 1.773150 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.077281 1.061368 0.552108 2 6 0 -2.964354 2.020739 -0.622316 3 1 0 -2.885372 3.050346 -0.255234 4 1 0 -2.076426 1.804403 -1.225141 5 1 0 -3.847823 1.948581 -1.264063 6 8 0 -3.305775 -0.294717 0.097887 7 6 0 -2.282843 -1.130575 -0.157027 8 6 0 -0.930795 -0.648514 0.098878 9 6 0 0.231077 -0.340791 0.258401 10 6 0 1.613362 0.002533 0.538234 11 8 0 2.235121 0.417930 -0.577358 12 6 0 3.636435 0.784249 -0.435798 13 6 0 4.536709 -0.436187 -0.542493 14 1 0 5.586231 -0.121790 -0.514818 15 1 0 4.362478 -1.121457 0.291720 16 1 0 4.361273 -0.968288 -1.482795 17 1 0 3.805434 1.485725 -1.255505 18 1 0 3.767468 1.298967 0.518844 19 8 0 2.106639 -0.079846 1.642881 20 8 0 -2.474301 -2.247483 -0.577286 21 1 0 -3.951603 1.285637 1.167533 22 1 0 -2.189003 1.093878 1.190552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7642181 0.3652774 0.3360343 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.7956736029 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003151 -0.000186 -0.000056 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -611.705477575 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012286 0.000067418 -0.000024075 2 6 0.000012346 -0.000013612 0.000012679 3 1 -0.000013620 0.000007328 -0.000025216 4 1 0.000014970 0.000013727 -0.000005883 5 1 -0.000021510 0.000005465 0.000010019 6 8 0.000065021 -0.000005047 0.000037044 7 6 -0.000086895 -0.000026836 0.000163917 8 6 0.000040435 0.000000757 -0.000026807 9 6 0.000051506 0.000091175 -0.000094349 10 6 0.000054212 -0.000298060 0.000045039 11 8 -0.000067201 0.000010437 0.000117371 12 6 0.000112408 0.000031435 -0.000061271 13 6 -0.000059027 -0.000034236 -0.000025813 14 1 0.000023037 0.000020867 0.000003129 15 1 0.000019544 -0.000006558 0.000016051 16 1 -0.000005627 0.000023071 0.000016130 17 1 -0.000017709 -0.000001603 -0.000009229 18 1 -0.000015737 -0.000037047 -0.000006621 19 8 -0.000159355 0.000193710 0.000015456 20 8 0.000000522 -0.000037035 -0.000191129 21 1 -0.000010026 0.000000289 0.000020507 22 1 0.000050419 -0.000005644 0.000013054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298060 RMS 0.000069025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245421 RMS 0.000054062 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 12 DE= -3.71D-06 DEPred=-3.53D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 4.0907D-01 1.3375D-01 Trust test= 1.05D+00 RLast= 4.46D-02 DXMaxT set to 2.43D-01 ITU= 1 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00180 0.00303 0.00309 0.00508 0.01484 Eigenvalues --- 0.01861 0.01977 0.02113 0.02850 0.04057 Eigenvalues --- 0.04460 0.04925 0.05189 0.05483 0.05499 Eigenvalues --- 0.05505 0.05579 0.05636 0.05681 0.10447 Eigenvalues --- 0.11748 0.11875 0.12290 0.13873 0.13992 Eigenvalues --- 0.15762 0.15918 0.16001 0.16002 0.16013 Eigenvalues --- 0.16025 0.21506 0.22117 0.22494 0.24832 Eigenvalues --- 0.25112 0.25673 0.26185 0.28550 0.28961 Eigenvalues --- 0.29392 0.31801 0.31816 0.31928 0.32064 Eigenvalues --- 0.32107 0.32138 0.32139 0.32191 0.32332 Eigenvalues --- 0.33310 0.38001 0.43091 0.48190 0.51041 Eigenvalues --- 0.54998 0.62749 0.98183 0.98630 1.03672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-1.00556691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06173 0.11136 -0.18132 0.00823 Iteration 1 RMS(Cart)= 0.00304893 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87364 -0.00002 -0.00003 -0.00004 -0.00007 2.87357 R2 2.73684 0.00004 0.00003 0.00003 0.00006 2.73689 R3 2.06446 -0.00001 0.00005 -0.00004 0.00001 2.06447 R4 2.06811 -0.00004 -0.00002 -0.00010 -0.00011 2.06800 R5 2.07102 -0.00002 0.00000 -0.00005 -0.00005 2.07097 R6 2.06890 -0.00002 0.00004 -0.00007 -0.00003 2.06887 R7 2.06799 -0.00002 0.00002 -0.00007 -0.00005 2.06793 R8 2.54239 0.00013 -0.00002 0.00019 0.00018 2.54257 R9 2.75531 0.00001 0.00002 -0.00010 -0.00008 2.75523 R10 2.28396 0.00019 -0.00004 0.00019 0.00015 2.28410 R11 2.29124 0.00006 0.00001 0.00002 0.00003 2.29127 R12 2.74296 0.00017 -0.00013 0.00019 0.00005 2.74301 R13 2.53793 0.00002 0.00008 -0.00001 0.00007 2.53800 R14 2.29145 0.00025 -0.00004 0.00025 0.00021 2.29166 R15 2.75013 -0.00008 0.00014 -0.00028 -0.00014 2.74999 R16 2.87297 0.00001 -0.00002 0.00005 0.00004 2.87300 R17 2.06365 -0.00001 0.00004 -0.00006 -0.00002 2.06364 R18 2.06443 -0.00003 -0.00000 -0.00007 -0.00007 2.06435 R19 2.07105 -0.00002 0.00000 -0.00005 -0.00005 2.07100 R20 2.06652 -0.00002 0.00004 -0.00008 -0.00003 2.06649 R21 2.06843 -0.00003 0.00002 -0.00008 -0.00006 2.06837 A1 1.93931 0.00002 -0.00034 0.00022 -0.00013 1.93918 A2 1.94442 -0.00002 0.00017 -0.00016 0.00001 1.94443 A3 1.95145 -0.00002 -0.00007 -0.00012 -0.00019 1.95126 A4 1.81587 0.00001 0.00032 -0.00004 0.00028 1.81615 A5 1.91647 0.00001 -0.00006 0.00021 0.00015 1.91662 A6 1.89110 0.00000 0.00001 -0.00009 -0.00008 1.89102 A7 1.91705 -0.00003 0.00004 -0.00023 -0.00019 1.91686 A8 1.93993 0.00001 -0.00009 0.00008 -0.00001 1.93992 A9 1.92981 0.00000 -0.00000 0.00005 0.00005 1.92986 A10 1.88770 0.00001 0.00005 0.00006 0.00011 1.88781 A11 1.89289 0.00001 0.00002 0.00003 0.00005 1.89294 A12 1.89529 -0.00000 -0.00002 0.00001 -0.00000 1.89529 A13 2.11906 0.00020 0.00021 0.00055 0.00076 2.11982 A14 2.05600 0.00011 0.00005 0.00026 0.00031 2.05632 A15 2.11715 -0.00009 0.00001 -0.00026 -0.00026 2.11690 A16 2.11000 -0.00001 -0.00006 0.00000 -0.00006 2.10995 A17 1.93253 0.00006 -0.00003 0.00018 0.00015 1.93268 A18 2.14952 -0.00008 0.00016 -0.00034 -0.00018 2.14934 A19 2.20112 0.00002 -0.00013 0.00016 0.00003 2.20115 A20 2.02956 0.00004 0.00015 0.00004 0.00019 2.02975 A21 1.94046 0.00004 -0.00026 0.00028 0.00002 1.94048 A22 1.81078 -0.00000 0.00025 -0.00008 0.00017 1.81095 A23 1.89557 0.00001 -0.00005 0.00015 0.00010 1.89566 A24 1.95124 -0.00001 0.00006 -0.00007 -0.00001 1.95123 A25 1.94822 -0.00004 -0.00000 -0.00025 -0.00025 1.94796 A26 1.91210 0.00001 0.00001 0.00000 0.00001 1.91212 A27 1.91242 -0.00003 0.00006 -0.00022 -0.00016 1.91226 A28 1.93388 -0.00001 -0.00003 -0.00007 -0.00010 1.93378 A29 1.93437 0.00000 0.00002 0.00003 0.00005 1.93443 A30 1.88923 0.00002 -0.00001 0.00008 0.00006 1.88929 A31 1.89087 0.00002 0.00001 0.00011 0.00011 1.89098 A32 1.90198 0.00001 -0.00004 0.00008 0.00004 1.90202 A33 3.21553 0.00005 -0.00013 0.00117 0.00104 3.21658 A34 3.15917 0.00001 0.00033 0.00009 0.00042 3.15959 A35 3.20357 0.00004 -0.00002 0.00028 0.00026 3.20383 A36 3.07152 0.00006 -0.00018 0.00106 0.00088 3.07240 D1 3.05027 -0.00000 0.00018 0.00025 0.00043 3.05069 D2 -1.14453 -0.00000 0.00020 0.00023 0.00043 -1.14410 D3 0.96182 0.00000 0.00013 0.00033 0.00045 0.96228 D4 1.03414 -0.00001 -0.00011 0.00026 0.00016 1.03430 D5 3.12253 -0.00001 -0.00008 0.00025 0.00016 3.12270 D6 -1.05430 -0.00001 -0.00016 0.00035 0.00019 -1.05411 D7 -1.08484 0.00001 -0.00020 0.00058 0.00038 -1.08445 D8 1.00355 0.00001 -0.00017 0.00056 0.00039 1.00394 D9 3.10991 0.00002 -0.00025 0.00067 0.00041 3.11032 D10 1.57257 0.00002 0.00254 0.00121 0.00375 1.57632 D11 -2.61635 0.00001 0.00276 0.00110 0.00386 -2.61249 D12 -0.59548 0.00002 0.00291 0.00107 0.00398 -0.59150 D13 0.04938 -0.00000 -0.00180 -0.00108 -0.00288 0.04650 D14 -3.09923 -0.00006 -0.00170 -0.00123 -0.00293 -3.10216 D15 -1.72230 -0.00001 0.00255 -0.00123 0.00133 -1.72097 D16 1.44767 -0.00003 0.00277 -0.00088 0.00189 1.44956 D17 1.43974 0.00002 0.00245 -0.00123 0.00121 1.44095 D18 -1.67347 0.00000 0.00267 -0.00089 0.00178 -1.67170 D19 -3.13322 -0.00002 -0.00026 0.00035 0.00009 -3.13313 D20 0.01445 0.00004 -0.00038 0.00072 0.00034 0.01478 D21 1.47994 -0.00002 0.00113 -0.00072 0.00041 1.48036 D22 -2.70329 -0.00001 0.00122 -0.00071 0.00051 -2.70278 D23 -0.67021 0.00000 0.00134 -0.00068 0.00065 -0.66956 D24 3.06128 0.00001 0.00009 0.00067 0.00076 3.06204 D25 -1.13840 0.00000 0.00009 0.00058 0.00067 -1.13772 D26 0.97543 0.00000 0.00003 0.00066 0.00069 0.97611 D27 1.04654 -0.00001 -0.00010 0.00064 0.00054 1.04708 D28 3.13005 -0.00001 -0.00010 0.00055 0.00046 3.13050 D29 -1.03931 -0.00001 -0.00016 0.00063 0.00047 -1.03884 D30 -1.10224 0.00001 -0.00016 0.00088 0.00072 -1.10152 D31 0.98127 0.00001 -0.00015 0.00079 0.00063 0.98190 D32 3.09510 0.00001 -0.00022 0.00086 0.00065 3.09574 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009859 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-4.989378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065472 -0.051206 0.051068 2 6 0 0.875500 -0.911403 1.008260 3 1 0 1.006607 -0.385293 1.960648 4 1 0 0.369983 -1.861337 1.209898 5 1 0 1.864493 -1.124179 0.590986 6 8 0 -0.021529 -0.666756 -1.257025 7 6 0 -1.024879 -1.505674 -1.572919 8 6 0 -2.061768 -1.733132 -0.573468 9 6 0 -2.963077 -2.006534 0.190092 10 6 0 -4.086101 -2.259039 1.074415 11 8 0 -3.910091 -3.405810 1.750967 12 6 0 -4.974670 -3.782788 2.668710 13 6 0 -6.084029 -4.530022 1.945963 14 1 0 -6.830249 -4.871439 2.672354 15 1 0 -6.583072 -3.879356 1.222490 16 1 0 -5.686914 -5.405504 1.422671 17 1 0 -4.472144 -4.414881 3.403865 18 1 0 -5.349446 -2.880557 3.157464 19 8 0 -5.035909 -1.511168 1.170203 20 8 0 -1.072722 -2.049109 -2.651498 21 1 0 0.556985 0.905917 -0.138213 22 1 0 -0.939801 0.147774 0.435004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520625 0.000000 3 H 2.154958 1.095912 0.000000 4 H 2.170758 1.094797 1.774154 0.000000 5 H 2.163160 1.094303 1.777047 1.777643 0.000000 6 O 1.448302 2.448680 3.389647 2.768758 2.679825 7 C 2.437555 3.259921 4.227089 3.133083 3.629945 8 C 2.782817 3.435788 4.201587 3.018318 4.140327 9 C 3.607595 4.074725 4.639146 3.488607 4.923891 10 C 4.812205 5.141787 5.498363 4.475847 6.077103 11 O 5.472488 5.447528 5.774202 4.582269 6.316425 12 C 6.795571 6.725060 6.915200 5.863908 7.626224 13 C 7.840075 7.899920 8.213167 7.022674 8.752985 14 H 8.812306 8.822111 9.058053 7.939951 9.693946 15 H 7.760805 8.030251 8.387883 7.239996 8.907927 16 H 7.977452 7.964544 8.384221 7.020854 8.720390 17 H 7.132522 6.827194 6.952494 5.897480 7.674242 18 H 6.853923 6.873616 6.932396 6.127291 7.855736 19 O 5.422918 5.943963 6.197128 5.417367 6.935475 20 O 3.548374 4.299276 5.325766 4.126383 4.471737 21 H 1.092473 2.172212 2.504915 3.083840 2.522419 22 H 1.094337 2.178485 2.529872 2.520422 3.083222 6 7 8 9 10 6 O 0.000000 7 C 1.345467 0.000000 8 C 2.401454 1.458005 0.000000 9 C 3.541448 2.667523 1.212489 0.000000 10 C 4.948911 4.116675 2.662709 1.451540 0.000000 11 O 5.627730 4.794078 3.408393 2.300248 1.343051 12 C 7.046606 6.227159 4.816410 3.653099 2.377634 13 C 7.870061 6.864708 5.508966 4.380801 3.147806 14 H 8.915045 7.940594 6.566790 5.415194 4.111981 15 H 7.715092 6.658993 5.317324 4.204483 2.980306 16 H 7.857041 6.776194 5.532863 4.526758 3.547412 17 H 7.455221 6.716807 5.368507 4.290193 3.197347 18 H 7.264663 6.555052 5.103456 3.906913 2.514244 19 O 5.634579 4.859332 3.454732 2.345771 1.212692 20 O 2.227209 1.208695 2.322986 3.413193 4.796556 21 H 2.014875 3.221249 3.743246 4.580501 5.748535 22 H 2.090370 2.602476 2.411148 2.965581 4.012580 11 12 13 14 15 11 O 0.000000 12 C 1.455229 0.000000 13 C 2.455175 1.520329 0.000000 14 H 3.394752 2.151359 1.095925 0.000000 15 H 2.765567 2.165140 1.093537 1.774099 0.000000 16 H 2.695117 2.166359 1.094533 1.775992 1.781095 17 H 2.016483 1.092029 2.176444 2.510819 3.082402 18 H 2.079872 1.092410 2.174416 2.528185 2.502710 19 O 2.279127 2.722045 3.288440 4.094817 2.829268 20 O 5.410453 6.821690 7.239115 8.334150 6.980083 21 H 6.489588 7.775730 8.831551 9.790217 8.702342 22 H 4.814805 6.059615 7.115326 8.055781 6.977423 16 17 18 19 20 16 H 0.000000 17 H 2.526288 0.000000 18 H 3.082004 1.784523 0.000000 19 O 3.956438 3.706565 2.433668 0.000000 20 O 7.011064 7.336237 7.261248 5.531874 0.000000 21 H 9.014248 8.133225 7.751438 6.231751 4.207698 22 H 7.372210 6.489177 6.002296 4.480035 3.790839 21 22 21 H 0.000000 22 H 1.773055 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.080514 1.059599 0.551582 2 6 0 -2.970637 2.020755 -0.621622 3 1 0 -2.893875 3.049971 -0.253049 4 1 0 -2.082605 1.807313 -1.225295 5 1 0 -3.854322 1.947398 -1.262886 6 8 0 -3.305514 -0.296484 0.095520 7 6 0 -2.281104 -1.131368 -0.157136 8 6 0 -0.929864 -0.647557 0.099486 9 6 0 0.231873 -0.339520 0.259520 10 6 0 1.614365 0.003538 0.538795 11 8 0 2.235895 0.419008 -0.576943 12 6 0 3.637295 0.784950 -0.436034 13 6 0 4.537291 -0.435608 -0.543951 14 1 0 5.586813 -0.121330 -0.515937 15 1 0 4.362877 -1.121553 0.289646 16 1 0 4.361731 -0.966786 -1.484712 17 1 0 3.806090 1.486941 -1.255330 18 1 0 3.769153 1.298882 0.518872 19 8 0 2.107903 -0.078918 1.643441 20 8 0 -2.470909 -2.249136 -0.576078 21 1 0 -3.955054 1.280872 1.167791 22 1 0 -2.192029 1.093805 1.189546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7635431 0.3650636 0.3358342 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6963898260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000008 -0.000025 -0.000270 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.705478051 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016690 -0.000015720 -0.000039639 2 6 0.000004960 -0.000002343 0.000003637 3 1 -0.000002267 0.000001423 -0.000002875 4 1 0.000004828 0.000004422 -0.000001632 5 1 -0.000005199 -0.000000617 0.000005387 6 8 0.000030063 0.000000728 0.000007240 7 6 -0.000011171 0.000043254 0.000073483 8 6 0.000021497 0.000003138 -0.000016040 9 6 0.000067028 0.000030504 -0.000077585 10 6 -0.000048258 -0.000153718 0.000096136 11 8 -0.000028778 0.000039767 0.000060866 12 6 0.000059262 0.000029661 -0.000071954 13 6 -0.000027490 -0.000013966 -0.000010257 14 1 0.000005381 0.000006835 0.000002731 15 1 0.000005259 -0.000003148 0.000008023 16 1 -0.000003190 0.000005898 0.000004900 17 1 -0.000002745 -0.000002411 -0.000011238 18 1 -0.000005764 -0.000006242 0.000008045 19 8 -0.000042297 0.000062883 0.000005469 20 8 0.000006841 -0.000016813 -0.000053241 21 1 -0.000005006 -0.000005155 -0.000001009 22 1 -0.000006264 -0.000008379 0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153718 RMS 0.000035769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131117 RMS 0.000023931 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 12 13 DE= -4.76D-07 DEPred=-4.99D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 8.99D-03 DXMaxT set to 2.43D-01 ITU= 0 1 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00179 0.00302 0.00306 0.00428 0.01427 Eigenvalues --- 0.01872 0.02092 0.02162 0.02941 0.04146 Eigenvalues --- 0.04606 0.04950 0.05199 0.05483 0.05502 Eigenvalues --- 0.05508 0.05566 0.05639 0.05681 0.10717 Eigenvalues --- 0.11751 0.11790 0.12460 0.13870 0.13994 Eigenvalues --- 0.15568 0.15923 0.16000 0.16002 0.16013 Eigenvalues --- 0.16028 0.21453 0.22024 0.22504 0.24729 Eigenvalues --- 0.25137 0.25684 0.26212 0.28918 0.28931 Eigenvalues --- 0.31173 0.31799 0.31818 0.31927 0.32106 Eigenvalues --- 0.32134 0.32138 0.32157 0.32195 0.32794 Eigenvalues --- 0.34318 0.38129 0.43193 0.49722 0.51021 Eigenvalues --- 0.56201 0.62496 0.96254 0.98626 1.01066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.97595754D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44042 -0.36561 -0.17933 0.08458 0.01994 Iteration 1 RMS(Cart)= 0.00166183 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87357 0.00000 -0.00002 -0.00001 -0.00003 2.87354 R2 2.73689 -0.00004 0.00002 -0.00009 -0.00006 2.73683 R3 2.06447 -0.00001 0.00001 -0.00003 -0.00002 2.06446 R4 2.06800 0.00001 -0.00003 0.00001 -0.00003 2.06797 R5 2.07097 -0.00000 -0.00001 -0.00003 -0.00003 2.07094 R6 2.06887 -0.00001 -0.00002 -0.00001 -0.00003 2.06883 R7 2.06793 -0.00001 -0.00002 -0.00002 -0.00004 2.06789 R8 2.54257 -0.00002 0.00013 -0.00012 0.00001 2.54258 R9 2.75523 0.00000 -0.00005 0.00003 -0.00002 2.75521 R10 2.28410 0.00005 0.00010 -0.00001 0.00010 2.28420 R11 2.29127 0.00003 0.00004 -0.00001 0.00003 2.29130 R12 2.74301 0.00013 0.00007 0.00013 0.00020 2.74322 R13 2.53800 -0.00005 0.00006 -0.00014 -0.00008 2.53792 R14 2.29166 0.00007 0.00014 -0.00001 0.00013 2.29179 R15 2.74999 -0.00007 -0.00011 -0.00007 -0.00018 2.74980 R16 2.87300 0.00001 0.00005 -0.00001 0.00004 2.87305 R17 2.06364 -0.00001 -0.00001 -0.00002 -0.00003 2.06361 R18 2.06435 0.00000 -0.00001 -0.00003 -0.00004 2.06432 R19 2.07100 -0.00000 -0.00001 -0.00003 -0.00004 2.07096 R20 2.06649 -0.00001 -0.00002 -0.00002 -0.00004 2.06644 R21 2.06837 -0.00001 -0.00003 -0.00002 -0.00005 2.06832 A1 1.93918 0.00002 0.00004 -0.00003 0.00001 1.93919 A2 1.94443 -0.00000 -0.00006 0.00007 0.00002 1.94445 A3 1.95126 -0.00001 -0.00007 -0.00007 -0.00014 1.95113 A4 1.81615 -0.00001 0.00005 0.00007 0.00012 1.81627 A5 1.91662 -0.00000 0.00009 -0.00009 0.00000 1.91662 A6 1.89102 0.00001 -0.00005 0.00005 0.00000 1.89102 A7 1.91686 -0.00001 -0.00013 0.00002 -0.00011 1.91675 A8 1.93992 0.00000 0.00001 0.00001 0.00002 1.93994 A9 1.92986 0.00001 0.00004 -0.00000 0.00004 1.92990 A10 1.88781 0.00000 0.00005 -0.00001 0.00004 1.88785 A11 1.89294 0.00000 0.00002 -0.00001 0.00002 1.89296 A12 1.89529 -0.00000 -0.00000 -0.00001 -0.00001 1.89528 A13 2.11982 -0.00007 0.00040 -0.00044 -0.00004 2.11978 A14 2.05632 -0.00002 0.00023 -0.00023 0.00000 2.05632 A15 2.11690 -0.00000 -0.00019 0.00010 -0.00009 2.11681 A16 2.10995 0.00002 -0.00005 0.00013 0.00008 2.11003 A17 1.93268 0.00003 0.00019 -0.00008 0.00012 1.93280 A18 2.14934 -0.00003 -0.00018 0.00004 -0.00014 2.14920 A19 2.20115 0.00000 -0.00003 0.00004 0.00002 2.20116 A20 2.02975 -0.00002 0.00011 -0.00009 0.00001 2.02976 A21 1.94048 0.00004 0.00008 0.00008 0.00016 1.94064 A22 1.81095 -0.00001 0.00003 0.00002 0.00004 1.81100 A23 1.89566 -0.00000 0.00008 0.00000 0.00008 1.89574 A24 1.95123 -0.00001 -0.00004 -0.00003 -0.00006 1.95117 A25 1.94796 -0.00002 -0.00013 -0.00005 -0.00018 1.94779 A26 1.91212 0.00001 -0.00001 -0.00002 -0.00003 1.91209 A27 1.91226 -0.00001 -0.00012 -0.00002 -0.00013 1.91213 A28 1.93378 -0.00000 -0.00006 0.00002 -0.00004 1.93374 A29 1.93443 0.00000 0.00005 -0.00000 0.00004 1.93447 A30 1.88929 0.00000 0.00004 -0.00002 0.00002 1.88931 A31 1.89098 0.00000 0.00006 0.00000 0.00006 1.89105 A32 1.90202 0.00000 0.00003 0.00002 0.00004 1.90206 A33 3.21658 -0.00003 0.00019 -0.00066 -0.00047 3.21611 A34 3.15959 -0.00003 -0.00031 -0.00066 -0.00097 3.15862 A35 3.20383 -0.00002 0.00012 -0.00053 -0.00040 3.20343 A36 3.07240 -0.00001 0.00116 -0.00146 -0.00030 3.07209 D1 3.05069 0.00000 0.00019 0.00013 0.00032 3.05101 D2 -1.14410 -0.00000 0.00018 0.00013 0.00031 -1.14379 D3 0.96228 0.00000 0.00022 0.00012 0.00034 0.96262 D4 1.03430 -0.00000 0.00014 0.00001 0.00016 1.03446 D5 3.12270 -0.00000 0.00013 0.00001 0.00015 3.12284 D6 -1.05411 -0.00000 0.00017 0.00001 0.00017 -1.05394 D7 -1.08445 0.00000 0.00030 -0.00006 0.00024 -1.08422 D8 1.00394 0.00000 0.00029 -0.00006 0.00023 1.00417 D9 3.11032 0.00000 0.00032 -0.00007 0.00026 3.11057 D10 1.57632 0.00001 0.00137 0.00054 0.00191 1.57823 D11 -2.61249 0.00001 0.00135 0.00065 0.00200 -2.61048 D12 -0.59150 0.00001 0.00136 0.00071 0.00207 -0.58943 D13 0.04650 -0.00000 -0.00081 -0.00046 -0.00126 0.04523 D14 -3.10216 -0.00001 -0.00150 0.00029 -0.00121 -3.10336 D15 -1.72097 0.00001 0.00066 -0.00028 0.00037 -1.72060 D16 1.44956 -0.00002 -0.00013 -0.00068 -0.00081 1.44875 D17 1.44095 0.00001 0.00086 -0.00055 0.00031 1.44126 D18 -1.67170 -0.00001 0.00007 -0.00095 -0.00088 -1.67257 D19 -3.13313 0.00001 -0.00018 0.00027 0.00008 -3.13305 D20 0.01478 0.00000 0.00068 -0.00025 0.00044 0.01522 D21 1.48036 -0.00001 -0.00004 -0.00052 -0.00056 1.47980 D22 -2.70278 -0.00001 -0.00002 -0.00050 -0.00052 -2.70330 D23 -0.66956 -0.00001 0.00002 -0.00052 -0.00050 -0.67005 D24 3.06204 -0.00000 0.00043 -0.00002 0.00040 3.06244 D25 -1.13772 -0.00000 0.00037 -0.00005 0.00032 -1.13740 D26 0.97611 -0.00000 0.00040 -0.00002 0.00038 0.97650 D27 1.04708 -0.00000 0.00036 -0.00008 0.00029 1.04737 D28 3.13050 -0.00001 0.00031 -0.00010 0.00020 3.13071 D29 -1.03884 -0.00000 0.00034 -0.00007 0.00026 -1.03858 D30 -1.10152 0.00001 0.00049 0.00000 0.00049 -1.10103 D31 0.98190 0.00001 0.00044 -0.00002 0.00041 0.98232 D32 3.09574 0.00001 0.00046 0.00001 0.00047 3.09621 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-1.475072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064525 -0.051761 0.051461 2 6 0 0.875367 -0.910907 1.008884 3 1 0 1.005000 -0.384767 1.961436 4 1 0 0.371282 -1.861698 1.209977 5 1 0 1.864945 -1.121976 0.592189 6 8 0 -0.021079 -0.667272 -1.256706 7 6 0 -1.024334 -1.505870 -1.573774 8 6 0 -2.061623 -1.734216 -0.574953 9 6 0 -2.962977 -2.007838 0.188499 10 6 0 -4.085508 -2.259834 1.073771 11 8 0 -3.909740 -3.406729 1.750087 12 6 0 -4.973838 -3.783124 2.668475 13 6 0 -6.084657 -4.528975 1.946492 14 1 0 -6.830616 -4.869541 2.673516 15 1 0 -6.583518 -3.877588 1.223577 16 1 0 -5.689031 -5.404833 1.422757 17 1 0 -4.471338 -4.416027 3.402928 18 1 0 -5.347435 -2.880834 3.157981 19 8 0 -5.034639 -1.511119 1.170575 20 8 0 -1.071646 -2.048333 -2.652922 21 1 0 0.554665 0.906139 -0.137397 22 1 0 -0.941169 0.145608 0.435085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520611 0.000000 3 H 2.154853 1.095894 0.000000 4 H 2.170745 1.094780 1.774151 0.000000 5 H 2.163159 1.094280 1.777025 1.777606 0.000000 6 O 1.448269 2.448647 3.389555 2.768597 2.679974 7 C 2.437506 3.260823 4.227621 3.134266 3.631350 8 C 2.782725 3.436901 4.202197 3.020141 4.141859 9 C 3.607047 4.075436 4.639236 3.490281 4.925094 10 C 4.810768 5.141410 5.497008 4.476610 6.077379 11 O 5.471374 5.447547 5.773353 4.583229 6.317264 12 C 6.793890 6.724364 6.913410 5.864248 7.626377 13 C 7.838943 7.900092 8.212059 7.023956 8.754310 14 H 8.810741 8.821789 9.056331 7.940806 9.694790 15 H 7.759336 8.030084 8.386289 7.241080 8.908904 16 H 7.977421 7.966052 8.384587 7.023281 8.723260 17 H 7.131143 6.826754 6.951204 5.897847 7.674602 18 H 6.851528 6.871863 6.929322 6.126751 7.854636 19 O 5.420666 5.942607 6.194463 5.417420 6.934712 20 O 3.548362 4.300398 5.326557 4.127816 4.473528 21 H 1.092463 2.172203 2.504863 3.083823 2.522376 22 H 1.094323 2.178365 2.529549 2.520370 3.083136 6 7 8 9 10 6 O 0.000000 7 C 1.345474 0.000000 8 C 2.401453 1.457995 0.000000 9 C 3.541257 2.667567 1.212505 0.000000 10 C 4.948430 4.116884 2.662833 1.451648 0.000000 11 O 5.627355 4.794464 3.408615 2.300394 1.343007 12 C 7.045949 6.227450 4.816518 3.653147 2.377525 13 C 7.870209 6.865733 5.509370 4.380816 3.147576 14 H 8.914904 7.941452 6.567048 5.415098 4.111614 15 H 7.715150 6.659935 5.317545 4.204244 2.979869 16 H 7.858097 6.777942 5.533748 4.527067 3.547407 17 H 7.454539 6.717023 5.368647 4.290347 3.197343 18 H 7.263566 6.555091 5.103537 3.907119 2.514365 19 O 5.633787 4.859426 3.454775 2.345844 1.212763 20 O 2.227204 1.208746 2.323075 3.413568 4.797534 21 H 2.014933 3.220901 3.742711 4.579440 5.746435 22 H 2.090334 2.601886 2.410256 2.964092 4.010105 11 12 13 14 15 11 O 0.000000 12 C 1.455133 0.000000 13 C 2.455254 1.520352 0.000000 14 H 3.394710 2.151268 1.095904 0.000000 15 H 2.765503 2.165115 1.093514 1.774078 0.000000 16 H 2.695448 2.166392 1.094507 1.775994 1.781083 17 H 2.016421 1.092013 2.176410 2.510759 3.082335 18 H 2.079831 1.092391 2.174297 2.527743 2.502666 19 O 2.279160 2.722022 3.288166 4.094308 2.828782 20 O 5.411701 6.823039 7.241441 8.336420 6.982417 21 H 6.488015 7.773445 8.829702 9.787854 8.699997 22 H 4.812562 6.056846 7.112773 8.052818 6.974520 16 17 18 19 20 16 H 0.000000 17 H 2.526181 0.000000 18 H 3.081924 1.784478 0.000000 19 O 3.956366 3.706642 2.433874 0.000000 20 O 7.014092 7.337383 7.262370 5.532905 0.000000 21 H 9.013666 8.131424 7.748256 6.228503 4.207333 22 H 7.370555 6.486809 5.999058 4.476850 3.790276 21 22 21 H 0.000000 22 H 1.773037 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.078963 1.060131 0.551728 2 6 0 -2.969986 2.021873 -0.621061 3 1 0 -2.891860 3.050753 -0.251893 4 1 0 -2.083010 1.808080 -1.226130 5 1 0 -3.854623 1.949660 -1.261101 6 8 0 -3.305293 -0.295541 0.095205 7 6 0 -2.281684 -1.131528 -0.157086 8 6 0 -0.929961 -0.648755 0.098895 9 6 0 0.231895 -0.340994 0.258712 10 6 0 1.614220 0.003093 0.538113 11 8 0 2.235932 0.418033 -0.577668 12 6 0 3.637017 0.784721 -0.436554 13 6 0 4.537794 -0.435467 -0.542451 14 1 0 5.587055 -0.120444 -0.513881 15 1 0 4.363100 -1.120559 0.291758 16 1 0 4.363334 -0.967756 -1.482758 17 1 0 3.805944 1.485765 -1.256611 18 1 0 3.768285 1.299866 0.517758 19 8 0 2.107291 -0.077932 1.643152 20 8 0 -2.472693 -2.249430 -0.575268 21 1 0 -3.952512 1.281645 1.169239 22 1 0 -2.189588 1.093513 1.188471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7632419 0.3650930 0.3358213 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6927333623 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000007 0.000070 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(RB3LYP) = -611.705478200 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018274 -0.000015667 -0.000018178 2 6 0.000002813 0.000006440 -0.000006123 3 1 0.000004031 0.000001376 0.000010847 4 1 -0.000004088 -0.000004258 0.000000283 5 1 0.000008696 -0.000004868 0.000000282 6 8 0.000008062 0.000000180 0.000011207 7 6 -0.000014854 0.000001092 -0.000027663 8 6 0.000005520 0.000006148 0.000011522 9 6 0.000049829 0.000020417 -0.000037654 10 6 -0.000077147 -0.000038616 0.000059923 11 8 -0.000007506 0.000028465 0.000016304 12 6 0.000011641 0.000010949 -0.000042946 13 6 -0.000001112 0.000003254 -0.000001377 14 1 -0.000006195 -0.000003174 0.000005474 15 1 -0.000005040 0.000001935 -0.000001810 16 1 0.000000447 -0.000007831 -0.000003861 17 1 0.000006388 -0.000006360 -0.000004743 18 1 0.000000762 0.000012430 0.000013888 19 8 0.000036043 -0.000020374 -0.000010353 20 8 0.000004956 0.000004596 0.000022873 21 1 0.000003293 0.000001866 -0.000004313 22 1 -0.000008261 0.000001998 0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077147 RMS 0.000019235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054464 RMS 0.000011961 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 12 13 14 DE= -1.49D-07 DEPred=-1.48D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.61D-03 DXMaxT set to 2.43D-01 ITU= 0 0 1 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00193 0.00304 0.00306 0.00356 0.01188 Eigenvalues --- 0.01871 0.02108 0.02607 0.02973 0.04264 Eigenvalues --- 0.04811 0.04951 0.05226 0.05483 0.05500 Eigenvalues --- 0.05541 0.05624 0.05680 0.05707 0.10681 Eigenvalues --- 0.11752 0.11908 0.12927 0.13884 0.13981 Eigenvalues --- 0.15582 0.15927 0.15999 0.16008 0.16016 Eigenvalues --- 0.16078 0.21103 0.21902 0.22561 0.24635 Eigenvalues --- 0.25192 0.25623 0.26210 0.28898 0.28971 Eigenvalues --- 0.31092 0.31797 0.31827 0.31943 0.32107 Eigenvalues --- 0.32134 0.32140 0.32178 0.32198 0.32762 Eigenvalues --- 0.35105 0.38154 0.43012 0.45711 0.51099 Eigenvalues --- 0.56459 0.60479 0.98472 0.98953 1.05442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-9.40100455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23694 0.17598 -0.47299 -0.04881 0.12139 RFO-DIIS coefs: -0.01252 Iteration 1 RMS(Cart)= 0.00186317 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87354 0.00001 -0.00001 0.00003 0.00002 2.87356 R2 2.73683 -0.00002 -0.00002 -0.00003 -0.00005 2.73679 R3 2.06446 0.00000 -0.00004 0.00005 0.00000 2.06446 R4 2.06797 0.00001 -0.00004 0.00006 0.00002 2.06799 R5 2.07094 0.00001 -0.00003 0.00005 0.00002 2.07096 R6 2.06883 0.00001 -0.00005 0.00005 0.00000 2.06884 R7 2.06789 0.00001 -0.00005 0.00006 0.00001 2.06790 R8 2.54258 -0.00001 0.00007 -0.00008 -0.00001 2.54257 R9 2.75521 -0.00001 -0.00005 0.00006 0.00000 2.75521 R10 2.28420 -0.00002 0.00011 -0.00010 0.00000 2.28420 R11 2.29130 -0.00001 0.00001 -0.00001 0.00000 2.29130 R12 2.74322 0.00005 0.00015 0.00003 0.00018 2.74340 R13 2.53792 -0.00004 -0.00006 -0.00005 -0.00011 2.53780 R14 2.29179 -0.00004 0.00014 -0.00014 -0.00000 2.29179 R15 2.74980 -0.00003 -0.00020 0.00009 -0.00011 2.74969 R16 2.87305 0.00001 0.00003 0.00002 0.00005 2.87310 R17 2.06361 0.00000 -0.00005 0.00005 0.00000 2.06361 R18 2.06432 0.00002 -0.00005 0.00008 0.00003 2.06435 R19 2.07096 0.00001 -0.00004 0.00005 0.00001 2.07097 R20 2.06644 0.00000 -0.00006 0.00005 -0.00000 2.06644 R21 2.06832 0.00001 -0.00006 0.00006 0.00001 2.06833 A1 1.93919 0.00000 0.00018 -0.00016 0.00002 1.93921 A2 1.94445 -0.00000 -0.00011 0.00008 -0.00003 1.94442 A3 1.95113 -0.00000 -0.00006 0.00004 -0.00002 1.95110 A4 1.81627 -0.00000 -0.00009 0.00007 -0.00002 1.81625 A5 1.91662 0.00000 0.00010 -0.00006 0.00004 1.91667 A6 1.89102 0.00000 -0.00004 0.00005 0.00001 1.89103 A7 1.91675 0.00001 -0.00012 0.00010 -0.00001 1.91674 A8 1.93994 -0.00001 0.00006 -0.00007 -0.00001 1.93993 A9 1.92990 0.00001 0.00002 0.00003 0.00005 1.92995 A10 1.88785 -0.00000 0.00002 -0.00002 -0.00001 1.88784 A11 1.89296 -0.00000 0.00001 -0.00001 -0.00001 1.89295 A12 1.89528 -0.00000 0.00001 -0.00002 -0.00001 1.89527 A13 2.11978 -0.00002 0.00012 -0.00017 -0.00005 2.11973 A14 2.05632 -0.00001 0.00006 -0.00009 -0.00003 2.05629 A15 2.11681 0.00001 -0.00011 0.00010 -0.00001 2.11680 A16 2.11003 0.00001 0.00005 -0.00001 0.00004 2.11007 A17 1.93280 0.00001 0.00007 0.00001 0.00008 1.93288 A18 2.14920 -0.00002 -0.00020 0.00009 -0.00011 2.14909 A19 2.20116 0.00001 0.00013 -0.00010 0.00003 2.20119 A20 2.02976 -0.00001 -0.00004 0.00002 -0.00002 2.02974 A21 1.94064 0.00002 0.00022 -0.00007 0.00016 1.94080 A22 1.81100 -0.00001 -0.00011 0.00004 -0.00007 1.81092 A23 1.89574 -0.00001 0.00009 -0.00005 0.00003 1.89578 A24 1.95117 -0.00000 -0.00005 -0.00001 -0.00006 1.95111 A25 1.94779 -0.00000 -0.00014 0.00011 -0.00003 1.94776 A26 1.91209 0.00000 -0.00000 -0.00002 -0.00003 1.91206 A27 1.91213 -0.00000 -0.00013 0.00006 -0.00007 1.91206 A28 1.93374 0.00000 -0.00003 0.00005 0.00002 1.93375 A29 1.93447 0.00000 0.00001 0.00002 0.00003 1.93451 A30 1.88931 -0.00000 0.00004 -0.00005 -0.00001 1.88930 A31 1.89105 -0.00000 0.00005 -0.00005 0.00000 1.89105 A32 1.90206 -0.00000 0.00006 -0.00003 0.00003 1.90209 A33 3.21611 0.00002 0.00049 -0.00030 0.00019 3.21630 A34 3.15862 0.00002 -0.00018 0.00035 0.00017 3.15879 A35 3.20343 0.00001 0.00003 0.00009 0.00012 3.20354 A36 3.07209 -0.00000 0.00023 -0.00013 0.00010 3.07219 D1 3.05101 -0.00000 0.00010 -0.00011 -0.00000 3.05101 D2 -1.14379 -0.00000 0.00009 -0.00012 -0.00003 -1.14382 D3 0.96262 -0.00000 0.00016 -0.00018 -0.00002 0.96260 D4 1.03446 0.00000 0.00016 -0.00014 0.00002 1.03448 D5 3.12284 0.00000 0.00015 -0.00015 -0.00000 3.12284 D6 -1.05394 0.00000 0.00021 -0.00021 0.00001 -1.05393 D7 -1.08422 0.00000 0.00033 -0.00028 0.00005 -1.08417 D8 1.00417 0.00000 0.00031 -0.00029 0.00002 1.00419 D9 3.11057 0.00000 0.00038 -0.00035 0.00003 3.11061 D10 1.57823 0.00000 0.00022 0.00020 0.00043 1.57866 D11 -2.61048 0.00000 0.00014 0.00025 0.00039 -2.61009 D12 -0.58943 0.00000 0.00010 0.00031 0.00041 -0.58902 D13 0.04523 -0.00001 -0.00030 0.00002 -0.00028 0.04495 D14 -3.10336 0.00000 -0.00017 -0.00004 -0.00021 -3.10357 D15 -1.72060 -0.00001 -0.00126 -0.00043 -0.00169 -1.72229 D16 1.44875 0.00000 -0.00118 -0.00022 -0.00140 1.44735 D17 1.44126 -0.00001 -0.00135 -0.00043 -0.00179 1.43947 D18 -1.67257 -0.00000 -0.00128 -0.00022 -0.00150 -1.67407 D19 -3.13305 -0.00000 0.00033 -0.00025 0.00008 -3.13297 D20 0.01522 0.00000 0.00039 -0.00034 0.00005 0.01527 D21 1.47980 -0.00001 -0.00073 -0.00020 -0.00092 1.47887 D22 -2.70330 -0.00001 -0.00074 -0.00022 -0.00096 -2.70427 D23 -0.67005 -0.00002 -0.00076 -0.00026 -0.00102 -0.67107 D24 3.06244 -0.00000 0.00031 -0.00032 -0.00001 3.06243 D25 -1.13740 -0.00001 0.00026 -0.00032 -0.00006 -1.13746 D26 0.97650 -0.00000 0.00032 -0.00031 0.00001 0.97651 D27 1.04737 0.00000 0.00034 -0.00032 0.00002 1.04739 D28 3.13071 -0.00000 0.00028 -0.00031 -0.00003 3.13068 D29 -1.03858 0.00000 0.00034 -0.00030 0.00004 -1.03854 D30 -1.10103 0.00000 0.00048 -0.00036 0.00012 -1.10090 D31 0.98232 0.00000 0.00043 -0.00035 0.00008 0.98239 D32 3.09621 0.00000 0.00049 -0.00034 0.00015 3.09636 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-4.616315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064500 -0.051402 0.050701 2 6 0 0.875984 -0.909299 1.008715 3 1 0 1.005441 -0.382290 1.960821 4 1 0 0.372455 -1.860206 1.210669 5 1 0 1.865637 -1.120177 0.592089 6 8 0 -0.020947 -0.667991 -1.256942 7 6 0 -1.024055 -1.507033 -1.573286 8 6 0 -2.061085 -1.734968 -0.574102 9 6 0 -2.962310 -2.008477 0.189544 10 6 0 -4.084885 -2.260591 1.074881 11 8 0 -3.909730 -3.408070 1.750249 12 6 0 -4.973946 -3.784532 2.668380 13 6 0 -6.086001 -4.528059 1.945848 14 1 0 -6.832006 -4.868711 2.672793 15 1 0 -6.584444 -3.875072 1.224094 16 1 0 -5.691698 -5.403687 1.420723 17 1 0 -4.471904 -4.419117 3.401696 18 1 0 -5.346296 -2.882534 3.159410 19 8 0 -5.033540 -1.511365 1.172362 20 8 0 -1.071382 -2.050250 -2.652057 21 1 0 0.554090 0.906613 -0.139007 22 1 0 -0.941240 0.145723 0.434356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520621 0.000000 3 H 2.154859 1.095903 0.000000 4 H 2.170745 1.094782 1.774157 0.000000 5 H 2.163210 1.094285 1.777031 1.777604 0.000000 6 O 1.448245 2.448656 3.389557 2.768618 2.680035 7 C 2.437447 3.261007 4.227743 3.134546 3.631643 8 C 2.782604 3.437065 4.202279 3.020465 4.142115 9 C 3.607076 4.075749 4.639499 3.490750 4.925464 10 C 4.811118 5.142041 5.497664 4.477346 6.078021 11 O 5.472676 5.449476 5.775689 4.585209 6.319071 12 C 6.795178 6.726301 6.915848 5.866171 7.628215 13 C 7.839687 7.902080 8.214387 7.026349 8.756419 14 H 8.811562 8.823786 9.058722 7.943121 9.696898 15 H 7.759237 8.031201 8.387410 7.242812 8.910261 16 H 7.978579 7.968921 8.387955 7.026687 8.726305 17 H 7.133376 6.829720 6.955098 5.900546 7.677325 18 H 6.852452 6.872839 6.930541 6.127550 7.855509 19 O 5.420297 5.942368 6.194010 5.417374 6.934579 20 O 3.548312 4.300611 5.326718 4.128127 4.473880 21 H 1.092465 2.172193 2.504849 3.083813 2.522407 22 H 1.094332 2.178363 2.529518 2.520358 3.083171 6 7 8 9 10 6 O 0.000000 7 C 1.345471 0.000000 8 C 2.401431 1.457997 0.000000 9 C 3.541305 2.667555 1.212505 0.000000 10 C 4.948673 4.116955 2.662929 1.451743 0.000000 11 O 5.627954 4.794471 3.408720 2.300492 1.342948 12 C 7.046501 6.227389 4.816551 3.653174 2.377407 13 C 7.870379 6.865435 5.509215 4.380678 3.147135 14 H 8.915122 7.941181 6.566914 5.414980 4.111239 15 H 7.714947 6.659645 5.317362 4.204085 2.979364 16 H 7.858379 6.777528 5.533550 4.526898 3.546901 17 H 7.455526 6.717019 5.368768 4.290452 3.197355 18 H 7.264139 6.555318 5.103787 3.907361 2.514604 19 O 5.633728 4.859483 3.454798 2.345858 1.212761 20 O 2.227195 1.208747 2.323103 3.413509 4.797448 21 H 2.014901 3.220774 3.742512 4.579385 5.746720 22 H 2.090349 2.601747 2.409987 2.963990 4.010377 11 12 13 14 15 11 O 0.000000 12 C 1.455075 0.000000 13 C 2.455359 1.520379 0.000000 14 H 3.394739 2.151244 1.095909 0.000000 15 H 2.765687 2.165149 1.093512 1.774073 0.000000 16 H 2.695641 2.166443 1.094511 1.776001 1.781101 17 H 2.016316 1.092014 2.176389 2.510680 3.082331 18 H 2.079819 1.092408 2.174316 2.527653 2.502717 19 O 2.279121 2.721932 3.287309 4.093598 2.827560 20 O 5.411117 6.822374 7.240626 8.335618 6.982003 21 H 6.489335 7.774796 8.830237 9.788514 8.699496 22 H 4.813829 6.058092 7.113185 8.053339 6.973968 16 17 18 19 20 16 H 0.000000 17 H 2.526168 0.000000 18 H 3.081971 1.784475 0.000000 19 O 3.955379 3.706802 2.434395 0.000000 20 O 7.012873 7.336416 7.262282 5.533107 0.000000 21 H 9.014572 8.133916 7.749306 6.227994 4.207211 22 H 7.371276 6.489103 6.000065 4.476328 3.790142 21 22 21 H 0.000000 22 H 1.773051 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079658 1.059666 0.551309 2 6 0 -2.971569 2.021042 -0.621875 3 1 0 -2.893940 3.050108 -0.253094 4 1 0 -2.084619 1.807546 -1.227091 5 1 0 -3.856319 1.948105 -1.261686 6 8 0 -3.305328 -0.296294 0.095395 7 6 0 -2.281276 -1.131889 -0.156378 8 6 0 -0.929820 -0.648169 0.099226 9 6 0 0.231942 -0.339862 0.258685 10 6 0 1.614351 0.004706 0.537566 11 8 0 2.236349 0.417133 -0.578915 12 6 0 3.637418 0.783829 -0.438258 13 6 0 4.538099 -0.436814 -0.540033 14 1 0 5.587372 -0.121770 -0.511911 15 1 0 4.362962 -1.119342 0.296179 16 1 0 4.364058 -0.971938 -1.478812 17 1 0 3.806863 1.482313 -1.260391 18 1 0 3.768412 1.301904 0.514525 19 8 0 2.107132 -0.074033 1.642898 20 8 0 -2.471703 -2.250151 -0.573869 21 1 0 -3.953183 1.280913 1.168953 22 1 0 -2.190127 1.093858 1.187806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7636847 0.3650455 0.3357818 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6870548605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000551 0.000008 -0.000066 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.705478281 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003918 -0.000001796 -0.000006915 2 6 0.000000040 0.000004806 -0.000003141 3 1 0.000003086 -0.000001126 0.000005849 4 1 -0.000003401 -0.000004158 0.000000420 5 1 0.000004212 -0.000001938 -0.000001734 6 8 0.000002890 -0.000002523 0.000009576 7 6 -0.000002388 -0.000002589 -0.000029211 8 6 -0.000006311 -0.000001722 0.000002944 9 6 0.000011733 -0.000007176 -0.000004606 10 6 -0.000031895 0.000014954 0.000006206 11 8 0.000009995 0.000013084 0.000002276 12 6 -0.000010641 -0.000006356 -0.000014958 13 6 0.000002510 0.000010290 0.000002921 14 1 -0.000003940 -0.000004166 0.000002370 15 1 -0.000003316 0.000000271 -0.000001890 16 1 0.000001913 -0.000004844 -0.000001996 17 1 0.000003144 -0.000004054 -0.000001146 18 1 0.000003613 0.000008058 0.000006464 19 8 0.000026595 -0.000020593 -0.000003549 20 8 -0.000002358 0.000007144 0.000028831 21 1 0.000001349 0.000003709 -0.000000357 22 1 -0.000002911 0.000000724 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031895 RMS 0.000009355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033874 RMS 0.000006137 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 12 13 14 15 DE= -8.11D-08 DEPred=-4.62D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.74D-03 DXMaxT set to 2.43D-01 ITU= 0 0 0 1 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00159 0.00304 0.00312 0.00361 0.00948 Eigenvalues --- 0.01877 0.02114 0.02720 0.03007 0.04253 Eigenvalues --- 0.04810 0.04953 0.05345 0.05492 0.05497 Eigenvalues --- 0.05549 0.05625 0.05697 0.05714 0.10880 Eigenvalues --- 0.11748 0.11939 0.12801 0.13873 0.14039 Eigenvalues --- 0.15896 0.15929 0.15990 0.16013 0.16035 Eigenvalues --- 0.16086 0.21212 0.21829 0.22679 0.25130 Eigenvalues --- 0.25280 0.25540 0.26365 0.28973 0.28992 Eigenvalues --- 0.31247 0.31795 0.31817 0.31942 0.32109 Eigenvalues --- 0.32136 0.32142 0.32171 0.32208 0.33192 Eigenvalues --- 0.34817 0.38198 0.43368 0.46334 0.51278 Eigenvalues --- 0.56197 0.61350 0.98711 0.99149 1.07882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-3.24205453D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.76297 -0.63365 -0.26501 0.14540 -0.00970 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147180 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87356 0.00000 0.00002 -0.00000 0.00002 2.87357 R2 2.73679 -0.00000 -0.00005 0.00003 -0.00002 2.73676 R3 2.06446 0.00000 0.00000 0.00001 0.00001 2.06447 R4 2.06799 0.00000 0.00002 -0.00002 0.00001 2.06800 R5 2.07096 0.00001 0.00001 0.00000 0.00002 2.07097 R6 2.06884 0.00001 0.00000 0.00001 0.00001 2.06885 R7 2.06790 0.00000 0.00001 0.00000 0.00001 2.06791 R8 2.54257 0.00000 -0.00003 0.00004 0.00002 2.54259 R9 2.75521 -0.00001 0.00001 -0.00001 -0.00000 2.75521 R10 2.28420 -0.00003 -0.00000 -0.00002 -0.00002 2.28418 R11 2.29130 -0.00001 0.00000 -0.00001 -0.00001 2.29129 R12 2.74340 -0.00000 0.00015 -0.00007 0.00008 2.74347 R13 2.53780 -0.00001 -0.00010 0.00004 -0.00006 2.53774 R14 2.29179 -0.00003 -0.00001 -0.00001 -0.00003 2.29176 R15 2.74969 0.00000 -0.00009 0.00004 -0.00004 2.74965 R16 2.87310 0.00000 0.00004 -0.00002 0.00001 2.87311 R17 2.06361 0.00000 -0.00000 0.00001 0.00001 2.06361 R18 2.06435 0.00001 0.00003 0.00000 0.00003 2.06439 R19 2.07097 0.00001 0.00001 0.00001 0.00002 2.07099 R20 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R21 2.06833 0.00001 0.00001 0.00001 0.00002 2.06834 A1 1.93921 -0.00001 0.00003 -0.00005 -0.00002 1.93919 A2 1.94442 0.00000 -0.00002 0.00000 -0.00001 1.94440 A3 1.95110 0.00000 -0.00001 0.00001 -0.00000 1.95110 A4 1.81625 0.00000 -0.00003 0.00003 0.00001 1.81626 A5 1.91667 0.00000 0.00002 0.00002 0.00004 1.91670 A6 1.89103 -0.00000 0.00002 -0.00002 -0.00000 1.89103 A7 1.91674 0.00001 0.00001 0.00003 0.00004 1.91678 A8 1.93993 -0.00000 -0.00001 -0.00001 -0.00002 1.93990 A9 1.92995 -0.00000 0.00004 -0.00003 0.00001 1.92996 A10 1.88784 -0.00000 -0.00001 0.00000 -0.00001 1.88783 A11 1.89295 -0.00000 -0.00001 0.00000 -0.00001 1.89294 A12 1.89527 0.00000 -0.00001 -0.00000 -0.00001 1.89526 A13 2.11973 0.00000 -0.00014 0.00017 0.00003 2.11976 A14 2.05629 0.00000 -0.00006 0.00008 0.00002 2.05631 A15 2.11680 0.00001 0.00001 -0.00000 0.00001 2.11681 A16 2.11007 -0.00001 0.00005 -0.00008 -0.00003 2.11004 A17 1.93288 -0.00000 0.00006 -0.00004 0.00001 1.93289 A18 2.14909 0.00000 -0.00007 0.00003 -0.00005 2.14905 A19 2.20119 0.00000 0.00002 0.00001 0.00003 2.20123 A20 2.02974 -0.00000 -0.00004 0.00003 -0.00001 2.02972 A21 1.94080 0.00001 0.00013 -0.00000 0.00012 1.94092 A22 1.81092 -0.00001 -0.00007 -0.00001 -0.00008 1.81084 A23 1.89578 -0.00001 0.00002 -0.00003 -0.00001 1.89577 A24 1.95111 -0.00000 -0.00005 0.00000 -0.00005 1.95106 A25 1.94776 0.00000 -0.00001 0.00003 0.00003 1.94779 A26 1.91206 -0.00000 -0.00003 0.00000 -0.00002 1.91204 A27 1.91206 0.00000 -0.00004 0.00002 -0.00002 1.91204 A28 1.93375 0.00000 0.00002 0.00002 0.00004 1.93380 A29 1.93451 -0.00000 0.00003 -0.00004 -0.00001 1.93449 A30 1.88930 -0.00000 -0.00001 0.00001 0.00000 1.88930 A31 1.89105 -0.00000 -0.00001 -0.00002 -0.00002 1.89102 A32 1.90209 -0.00000 0.00002 -0.00000 0.00002 1.90211 A33 3.21630 0.00000 -0.00006 0.00012 0.00005 3.21635 A34 3.15879 0.00000 -0.00006 -0.00001 -0.00007 3.15872 A35 3.20354 -0.00000 0.00001 -0.00000 0.00000 3.20354 A36 3.07219 -0.00001 -0.00007 -0.00025 -0.00032 3.07187 D1 3.05101 -0.00000 -0.00002 -0.00005 -0.00007 3.05094 D2 -1.14382 -0.00000 -0.00004 -0.00003 -0.00007 -1.14388 D3 0.96260 -0.00000 -0.00004 -0.00005 -0.00009 0.96251 D4 1.03448 0.00000 0.00001 -0.00006 -0.00005 1.03442 D5 3.12284 0.00000 -0.00001 -0.00004 -0.00005 3.12278 D6 -1.05393 -0.00000 -0.00001 -0.00007 -0.00008 -1.05401 D7 -1.08417 -0.00000 0.00001 -0.00005 -0.00004 -1.08421 D8 1.00419 -0.00000 -0.00001 -0.00003 -0.00004 1.00416 D9 3.11061 -0.00000 -0.00001 -0.00005 -0.00006 3.11055 D10 1.57866 0.00000 0.00022 -0.00001 0.00021 1.57887 D11 -2.61009 0.00000 0.00020 -0.00001 0.00019 -2.60990 D12 -0.58902 0.00000 0.00021 -0.00000 0.00021 -0.58881 D13 0.04495 -0.00000 -0.00009 -0.00005 -0.00014 0.04482 D14 -3.10357 0.00000 0.00000 -0.00009 -0.00009 -3.10365 D15 -1.72229 -0.00000 -0.00127 -0.00006 -0.00133 -1.72362 D16 1.44735 0.00000 -0.00128 -0.00008 -0.00136 1.44599 D17 1.43947 -0.00000 -0.00137 0.00010 -0.00127 1.43820 D18 -1.67407 -0.00000 -0.00138 0.00008 -0.00130 -1.67537 D19 -3.13297 0.00000 0.00006 -0.00001 0.00005 -3.13292 D20 0.01527 -0.00000 0.00004 0.00001 0.00005 0.01532 D21 1.47887 -0.00000 -0.00076 -0.00005 -0.00081 1.47806 D22 -2.70427 -0.00000 -0.00080 -0.00005 -0.00085 -2.70512 D23 -0.67107 -0.00001 -0.00086 -0.00006 -0.00092 -0.67199 D24 3.06243 -0.00000 -0.00006 -0.00011 -0.00017 3.06226 D25 -1.13746 -0.00000 -0.00009 -0.00006 -0.00015 -1.13761 D26 0.97651 -0.00000 -0.00004 -0.00007 -0.00011 0.97639 D27 1.04739 -0.00000 -0.00002 -0.00010 -0.00012 1.04727 D28 3.13068 0.00000 -0.00005 -0.00005 -0.00010 3.13058 D29 -1.03854 0.00000 0.00000 -0.00006 -0.00006 -1.03860 D30 -1.10090 -0.00000 0.00006 -0.00013 -0.00007 -1.10097 D31 0.98239 0.00000 0.00002 -0.00008 -0.00006 0.98234 D32 3.09636 0.00000 0.00008 -0.00010 -0.00002 3.09634 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004535 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-1.617466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064304 -0.051046 0.050290 2 6 0 0.876360 -0.908061 1.008623 3 1 0 1.005696 -0.380549 1.960477 4 1 0 0.373324 -1.859127 1.211095 5 1 0 1.866067 -1.118661 0.591966 6 8 0 -0.020903 -0.668295 -1.257044 7 6 0 -1.023688 -1.507871 -1.573030 8 6 0 -2.060584 -1.735888 -0.573729 9 6 0 -2.961693 -2.009524 0.190000 10 6 0 -4.084273 -2.261428 1.075457 11 8 0 -3.909662 -3.409297 1.750234 12 6 0 -4.973946 -3.785587 2.668319 13 6 0 -6.087150 -4.527169 1.945541 14 1 0 -6.833106 -4.867876 2.672525 15 1 0 -6.585335 -3.872899 1.224770 16 1 0 -5.694011 -5.402636 1.419261 17 1 0 -4.472264 -4.421517 3.400719 18 1 0 -5.345082 -2.883707 3.160524 19 8 0 -5.032448 -1.511682 1.173440 20 8 0 -1.070832 -2.051541 -2.651567 21 1 0 0.553363 0.907151 -0.139902 22 1 0 -0.941502 0.145716 0.433970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520629 0.000000 3 H 2.154902 1.095911 0.000000 4 H 2.170740 1.094790 1.774164 0.000000 5 H 2.163230 1.094292 1.777039 1.777608 0.000000 6 O 1.448233 2.448635 3.389564 2.768610 2.679985 7 C 2.437465 3.261118 4.227875 3.134705 3.631718 8 C 2.782668 3.437263 4.202525 3.020711 4.142270 9 C 3.607189 4.076029 4.639862 3.491073 4.925696 10 C 4.811179 5.142368 5.498068 4.477769 6.078340 11 O 5.473579 5.450888 5.777392 4.586684 6.320415 12 C 6.795943 6.727617 6.917474 5.867543 7.629516 13 C 7.840155 7.903558 8.216030 7.028199 8.758067 14 H 8.812050 8.825223 9.060349 7.944872 9.698502 15 H 7.759102 8.032053 8.388178 7.244198 8.911367 16 H 7.979461 7.971174 8.390492 7.029392 8.728782 17 H 7.134902 6.831857 6.957856 5.902544 7.679348 18 H 6.852663 6.873151 6.930967 6.127823 7.855798 19 O 5.419576 5.941846 6.193389 5.417057 6.934125 20 O 3.548316 4.300709 5.326831 4.128289 4.473941 21 H 1.092472 2.172196 2.504869 3.083813 2.522447 22 H 1.094336 2.178370 2.529577 2.520335 3.083190 6 7 8 9 10 6 O 0.000000 7 C 1.345479 0.000000 8 C 2.401451 1.457994 0.000000 9 C 3.541338 2.667544 1.212500 0.000000 10 C 4.948697 4.116978 2.662954 1.451783 0.000000 11 O 5.628432 4.794616 3.408840 2.300508 1.342914 12 C 7.046886 6.227485 4.816619 3.653167 2.377349 13 C 7.870629 6.865504 5.509192 4.380518 3.146767 14 H 8.915385 7.941265 6.566923 5.414882 4.110995 15 H 7.714962 6.659801 5.317404 4.204010 2.979001 16 H 7.858800 6.777530 5.533430 4.526572 3.546357 17 H 7.456275 6.717156 5.368895 4.290484 3.197400 18 H 7.264285 6.555449 5.103927 3.907525 2.514832 19 O 5.633305 4.859349 3.454685 2.345853 1.212747 20 O 2.227199 1.208735 2.323070 3.413448 4.797456 21 H 2.014899 3.220758 3.742536 4.579459 5.746708 22 H 2.090369 2.601760 2.410028 2.964076 4.010343 11 12 13 14 15 11 O 0.000000 12 C 1.455052 0.000000 13 C 2.455450 1.520386 0.000000 14 H 3.394790 2.151242 1.095919 0.000000 15 H 2.765911 2.165186 1.093511 1.774081 0.000000 16 H 2.695709 2.166446 1.094519 1.776000 1.781118 17 H 2.016237 1.092018 2.176365 2.510593 3.082338 18 H 2.079807 1.092426 2.174354 2.527703 2.502773 19 O 2.279097 2.721898 3.286593 4.093124 2.826560 20 O 5.410943 6.822199 7.240551 8.335556 6.982340 21 H 6.490218 7.775541 8.830476 9.788800 8.698978 22 H 4.814628 6.058718 7.113254 8.053460 6.973340 16 17 18 19 20 16 H 0.000000 17 H 2.526151 0.000000 18 H 3.082005 1.784479 0.000000 19 O 3.954443 3.706982 2.434891 0.000000 20 O 7.012508 7.335986 7.262377 5.533221 0.000000 21 H 9.015214 8.135578 7.749521 6.227110 4.207176 22 H 7.371659 6.490569 6.000252 4.475446 3.790145 21 22 21 H 0.000000 22 H 1.773058 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079946 1.059504 0.551159 2 6 0 -2.972594 2.020513 -0.622403 3 1 0 -2.895245 3.049763 -0.254049 4 1 0 -2.085738 1.807125 -1.227809 5 1 0 -3.857505 1.946999 -1.261937 6 8 0 -3.305322 -0.296669 0.095771 7 6 0 -2.281107 -1.132118 -0.155868 8 6 0 -0.929705 -0.647954 0.099169 9 6 0 0.232031 -0.339348 0.258189 10 6 0 1.614386 0.005704 0.536953 11 8 0 2.236723 0.416334 -0.579961 12 6 0 3.637734 0.783209 -0.439438 13 6 0 4.538495 -0.437661 -0.537831 14 1 0 5.587749 -0.122492 -0.510058 15 1 0 4.363061 -1.118160 0.299970 16 1 0 4.364877 -0.975073 -1.475390 17 1 0 3.807611 1.479690 -1.263184 18 1 0 3.768256 1.303628 0.512152 19 8 0 2.106769 -0.071256 1.642571 20 8 0 -2.471328 -2.250596 -0.572838 21 1 0 -3.953341 1.280676 1.169024 22 1 0 -2.190208 1.094240 1.187345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7640799 0.3650123 0.3357495 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6837986449 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000395 0.000009 -0.000035 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.705478312 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002106 0.000003187 0.000001572 2 6 -0.000000881 -0.000000236 0.000000069 3 1 0.000000549 -0.000001641 -0.000000564 4 1 -0.000000655 -0.000001259 -0.000000042 5 1 -0.000000165 0.000000094 -0.000001221 6 8 -0.000004214 -0.000005564 0.000002126 7 6 0.000002653 -0.000002146 -0.000006970 8 6 0.000002700 0.000002337 0.000000411 9 6 -0.000013596 -0.000002394 0.000012773 10 6 0.000008134 0.000020787 -0.000021101 11 8 0.000008918 -0.000000638 -0.000003356 12 6 -0.000013467 -0.000009408 0.000006763 13 6 0.000001487 0.000006982 0.000001953 14 1 0.000000558 -0.000001224 -0.000000829 15 1 -0.000000569 -0.000000888 -0.000000455 16 1 0.000000672 -0.000000856 -0.000000301 17 1 -0.000001592 -0.000001065 0.000000976 18 1 0.000003081 0.000000778 0.000000377 19 8 0.000006336 -0.000009812 0.000002292 20 8 0.000000035 0.000003430 0.000006863 21 1 -0.000000761 0.000001204 0.000000298 22 1 -0.000001330 -0.000001667 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021101 RMS 0.000005694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019498 RMS 0.000003820 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 7 6 8 5 9 10 11 12 13 14 15 16 DE= -3.12D-08 DEPred=-1.62D-08 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.10D-03 DXMaxT set to 2.43D-01 ITU= 0 0 0 0 1 1 1 0 0 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00144 0.00304 0.00309 0.00353 0.00886 Eigenvalues --- 0.01876 0.02110 0.02814 0.03009 0.04372 Eigenvalues --- 0.04797 0.04989 0.05347 0.05490 0.05494 Eigenvalues --- 0.05556 0.05628 0.05677 0.05764 0.11032 Eigenvalues --- 0.11762 0.11881 0.12895 0.13863 0.14054 Eigenvalues --- 0.15660 0.15929 0.15948 0.16002 0.16020 Eigenvalues --- 0.16120 0.21351 0.21698 0.22644 0.25001 Eigenvalues --- 0.25243 0.25743 0.26843 0.28941 0.29182 Eigenvalues --- 0.31492 0.31799 0.31832 0.31952 0.32110 Eigenvalues --- 0.32137 0.32146 0.32175 0.32281 0.33345 Eigenvalues --- 0.35032 0.38369 0.43477 0.50237 0.51796 Eigenvalues --- 0.56627 0.62177 0.98100 0.98763 1.02459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.85915498D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.23111 -0.23111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033109 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87357 -0.00000 0.00000 -0.00001 -0.00000 2.87357 R2 2.73676 -0.00000 -0.00001 -0.00000 -0.00001 2.73676 R3 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R4 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R5 2.07097 -0.00000 0.00000 -0.00001 -0.00000 2.07097 R6 2.06885 0.00000 0.00000 0.00000 0.00000 2.06886 R7 2.06791 0.00000 0.00000 -0.00000 0.00000 2.06791 R8 2.54259 -0.00001 0.00000 -0.00002 -0.00001 2.54258 R9 2.75521 -0.00000 -0.00000 -0.00000 -0.00000 2.75521 R10 2.28418 -0.00001 -0.00001 -0.00000 -0.00001 2.28417 R11 2.29129 -0.00000 -0.00000 0.00000 -0.00000 2.29129 R12 2.74347 -0.00002 0.00002 -0.00004 -0.00002 2.74345 R13 2.53774 0.00001 -0.00001 0.00003 0.00001 2.53775 R14 2.29176 -0.00001 -0.00001 -0.00000 -0.00001 2.29175 R15 2.74965 0.00001 -0.00001 0.00003 0.00002 2.74967 R16 2.87311 -0.00000 0.00000 -0.00002 -0.00001 2.87310 R17 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06362 R18 2.06439 -0.00000 0.00001 -0.00001 0.00000 2.06439 R19 2.07099 -0.00000 0.00000 -0.00000 -0.00000 2.07099 R20 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R21 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A1 1.93919 -0.00001 -0.00000 -0.00002 -0.00003 1.93916 A2 1.94440 0.00000 -0.00000 0.00002 0.00002 1.94443 A3 1.95110 0.00000 -0.00000 0.00000 0.00000 1.95110 A4 1.81626 0.00000 0.00000 0.00002 0.00002 1.81628 A5 1.91670 -0.00000 0.00001 -0.00003 -0.00002 1.91668 A6 1.89103 -0.00000 -0.00000 0.00001 0.00001 1.89103 A7 1.91678 0.00000 0.00001 0.00001 0.00002 1.91680 A8 1.93990 -0.00000 -0.00001 0.00000 -0.00001 1.93990 A9 1.92996 -0.00000 0.00000 -0.00002 -0.00001 1.92995 A10 1.88783 -0.00000 -0.00000 0.00000 0.00000 1.88783 A11 1.89294 0.00000 -0.00000 0.00000 0.00000 1.89294 A12 1.89526 0.00000 -0.00000 0.00000 -0.00000 1.89525 A13 2.11976 -0.00001 0.00001 -0.00004 -0.00003 2.11973 A14 2.05631 -0.00001 0.00000 -0.00003 -0.00003 2.05629 A15 2.11681 0.00000 0.00000 0.00001 0.00001 2.11683 A16 2.11004 0.00000 -0.00001 0.00002 0.00001 2.11005 A17 1.93289 -0.00000 0.00000 -0.00000 -0.00000 1.93289 A18 2.14905 0.00001 -0.00001 0.00003 0.00002 2.14906 A19 2.20123 -0.00000 0.00001 -0.00002 -0.00001 2.20121 A20 2.02972 0.00000 -0.00000 0.00000 0.00000 2.02972 A21 1.94092 -0.00000 0.00003 -0.00002 0.00001 1.94093 A22 1.81084 0.00000 -0.00002 0.00003 0.00001 1.81085 A23 1.89577 -0.00000 -0.00000 -0.00002 -0.00002 1.89575 A24 1.95106 -0.00000 -0.00001 0.00000 -0.00001 1.95105 A25 1.94779 0.00000 0.00001 0.00001 0.00002 1.94780 A26 1.91204 -0.00000 -0.00001 -0.00000 -0.00001 1.91203 A27 1.91204 0.00000 -0.00000 0.00001 0.00000 1.91204 A28 1.93380 0.00000 0.00001 0.00001 0.00002 1.93382 A29 1.93449 -0.00000 -0.00000 -0.00001 -0.00002 1.93448 A30 1.88930 -0.00000 0.00000 0.00001 0.00001 1.88931 A31 1.89102 -0.00000 -0.00001 -0.00001 -0.00001 1.89101 A32 1.90211 -0.00000 0.00000 -0.00000 0.00000 1.90211 A33 3.21635 -0.00000 0.00001 -0.00001 -0.00000 3.21635 A34 3.15872 0.00000 -0.00002 0.00005 0.00003 3.15875 A35 3.20354 0.00000 0.00000 0.00004 0.00004 3.20358 A36 3.07187 0.00000 -0.00007 0.00016 0.00008 3.07196 D1 3.05094 0.00000 -0.00002 0.00001 -0.00000 3.05094 D2 -1.14388 0.00000 -0.00002 0.00003 0.00001 -1.14387 D3 0.96251 0.00000 -0.00002 0.00002 -0.00001 0.96250 D4 1.03442 0.00000 -0.00001 -0.00001 -0.00002 1.03440 D5 3.12278 0.00000 -0.00001 0.00000 -0.00001 3.12277 D6 -1.05401 0.00000 -0.00002 -0.00001 -0.00003 -1.05404 D7 -1.08421 -0.00000 -0.00001 -0.00004 -0.00005 -1.08425 D8 1.00416 -0.00000 -0.00001 -0.00003 -0.00004 1.00412 D9 3.11055 -0.00000 -0.00001 -0.00004 -0.00005 3.11050 D10 1.57887 -0.00000 0.00005 0.00000 0.00005 1.57892 D11 -2.60990 0.00000 0.00004 0.00003 0.00007 -2.60983 D12 -0.58881 0.00000 0.00005 0.00004 0.00008 -0.58873 D13 0.04482 0.00000 -0.00003 0.00000 -0.00003 0.04479 D14 -3.10365 -0.00000 -0.00002 -0.00000 -0.00002 -3.10368 D15 -1.72362 -0.00000 -0.00031 0.00000 -0.00031 -1.72393 D16 1.44599 0.00000 -0.00031 0.00006 -0.00025 1.44574 D17 1.43820 -0.00000 -0.00029 -0.00007 -0.00036 1.43784 D18 -1.67537 -0.00000 -0.00030 -0.00000 -0.00031 -1.67568 D19 -3.13292 -0.00000 0.00001 -0.00001 -0.00000 -3.13292 D20 0.01532 -0.00000 0.00001 -0.00003 -0.00002 0.01530 D21 1.47806 -0.00000 -0.00019 -0.00002 -0.00021 1.47785 D22 -2.70512 -0.00000 -0.00020 -0.00001 -0.00021 -2.70532 D23 -0.67199 -0.00000 -0.00021 -0.00001 -0.00022 -0.67221 D24 3.06226 -0.00000 -0.00004 -0.00002 -0.00006 3.06220 D25 -1.13761 0.00000 -0.00004 -0.00000 -0.00004 -1.13765 D26 0.97639 0.00000 -0.00003 -0.00001 -0.00003 0.97636 D27 1.04727 -0.00000 -0.00003 -0.00004 -0.00007 1.04720 D28 3.13058 -0.00000 -0.00002 -0.00002 -0.00005 3.13053 D29 -1.03860 -0.00000 -0.00001 -0.00003 -0.00004 -1.03864 D30 -1.10097 -0.00000 -0.00002 -0.00005 -0.00006 -1.10104 D31 0.98234 -0.00000 -0.00001 -0.00003 -0.00004 0.98230 D32 3.09634 -0.00000 -0.00000 -0.00003 -0.00004 3.09630 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.386197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4482 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3455 -DE/DX = 0.0 ! ! R9 R(7,8) 1.458 -DE/DX = 0.0 ! ! R10 R(7,20) 1.2087 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2125 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4518 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3429 -DE/DX = 0.0 ! ! R14 R(10,19) 1.2127 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5204 -DE/DX = 0.0 ! ! R17 R(12,17) 1.092 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0924 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0959 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1075 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4061 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.7897 -DE/DX = 0.0 ! ! A4 A(6,1,21) 104.064 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.819 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.3478 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8233 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1482 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5786 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1647 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4577 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5902 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.4534 -DE/DX = 0.0 ! ! A14 A(6,7,8) 117.8179 -DE/DX = 0.0 ! ! A15 A(6,7,20) 121.2844 -DE/DX = 0.0 ! ! A16 A(8,7,20) 120.8964 -DE/DX = 0.0 ! ! A17 A(9,10,11) 110.7466 -DE/DX = 0.0 ! ! A18 A(9,10,19) 123.1313 -DE/DX = 0.0 ! ! A19 A(11,10,19) 126.1209 -DE/DX = 0.0 ! ! A20 A(10,11,12) 116.2946 -DE/DX = 0.0 ! ! A21 A(11,12,13) 111.2068 -DE/DX = 0.0 ! ! A22 A(11,12,17) 103.7536 -DE/DX = 0.0 ! ! A23 A(11,12,18) 108.6196 -DE/DX = 0.0 ! ! A24 A(13,12,17) 111.7876 -DE/DX = 0.0 ! ! A25 A(13,12,18) 111.6 -DE/DX = 0.0 ! ! A26 A(17,12,18) 109.5519 -DE/DX = 0.0 ! ! A27 A(12,13,14) 109.5518 -DE/DX = 0.0 ! ! A28 A(12,13,15) 110.7984 -DE/DX = 0.0 ! ! A29 A(12,13,16) 110.8383 -DE/DX = 0.0 ! ! A30 A(14,13,15) 108.2492 -DE/DX = 0.0 ! ! A31 A(14,13,16) 108.3477 -DE/DX = 0.0 ! ! A32 A(15,13,16) 108.9827 -DE/DX = 0.0 ! ! A33 L(7,8,9,2,-1) 184.2833 -DE/DX = 0.0 ! ! A34 L(8,9,10,3,-1) 180.9814 -DE/DX = 0.0 ! ! A35 L(7,8,9,2,-2) 183.5496 -DE/DX = 0.0 ! ! A36 L(8,9,10,3,-2) 176.0054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.8061 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.5397 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 55.1477 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 59.2681 -DE/DX = 0.0 ! ! D5 D(21,1,2,4) 178.9223 -DE/DX = 0.0 ! ! D6 D(21,1,2,5) -60.3903 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -62.1204 -DE/DX = 0.0 ! ! D8 D(22,1,2,4) 57.5338 -DE/DX = 0.0 ! ! D9 D(22,1,2,5) 178.2212 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 90.4626 -DE/DX = 0.0 ! ! D11 D(21,1,6,7) -149.5362 -DE/DX = 0.0 ! ! D12 D(22,1,6,7) -33.7364 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 2.5678 -DE/DX = 0.0 ! ! D14 D(1,6,7,20) -177.8263 -DE/DX = 0.0 ! ! D15 D(6,7,10,11) -98.7562 -DE/DX = 0.0 ! ! D16 D(6,7,10,19) 82.8491 -DE/DX = 0.0 ! ! D17 D(20,7,10,11) 82.4028 -DE/DX = 0.0 ! ! D18 D(20,7,10,19) -95.9919 -DE/DX = 0.0 ! ! D19 D(9,10,11,12) -179.503 -DE/DX = 0.0 ! ! D20 D(19,10,11,12) 0.8778 -DE/DX = 0.0 ! ! D21 D(10,11,12,13) 84.6866 -DE/DX = 0.0 ! ! D22 D(10,11,12,17) -154.9919 -DE/DX = 0.0 ! ! D23 D(10,11,12,18) -38.5023 -DE/DX = 0.0 ! ! D24 D(11,12,13,14) 175.4547 -DE/DX = 0.0 ! ! D25 D(11,12,13,15) -65.1805 -DE/DX = 0.0 ! ! D26 D(11,12,13,16) 55.9431 -DE/DX = 0.0 ! ! D27 D(17,12,13,14) 60.0042 -DE/DX = 0.0 ! ! D28 D(17,12,13,15) 179.3691 -DE/DX = 0.0 ! ! D29 D(17,12,13,16) -59.5073 -DE/DX = 0.0 ! ! D30 D(18,12,13,14) -63.0811 -DE/DX = 0.0 ! ! D31 D(18,12,13,15) 56.2837 -DE/DX = 0.0 ! ! D32 D(18,12,13,16) 177.4074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064304 -0.051046 0.050290 2 6 0 0.876360 -0.908061 1.008623 3 1 0 1.005696 -0.380549 1.960477 4 1 0 0.373324 -1.859127 1.211095 5 1 0 1.866067 -1.118661 0.591966 6 8 0 -0.020903 -0.668295 -1.257044 7 6 0 -1.023688 -1.507871 -1.573030 8 6 0 -2.060584 -1.735888 -0.573729 9 6 0 -2.961693 -2.009524 0.190000 10 6 0 -4.084273 -2.261428 1.075457 11 8 0 -3.909662 -3.409297 1.750234 12 6 0 -4.973946 -3.785587 2.668319 13 6 0 -6.087150 -4.527169 1.945541 14 1 0 -6.833106 -4.867876 2.672525 15 1 0 -6.585335 -3.872899 1.224770 16 1 0 -5.694011 -5.402636 1.419261 17 1 0 -4.472264 -4.421517 3.400719 18 1 0 -5.345082 -2.883707 3.160524 19 8 0 -5.032448 -1.511682 1.173440 20 8 0 -1.070832 -2.051541 -2.651567 21 1 0 0.553363 0.907151 -0.139902 22 1 0 -0.941502 0.145716 0.433970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520629 0.000000 3 H 2.154902 1.095911 0.000000 4 H 2.170740 1.094790 1.774164 0.000000 5 H 2.163230 1.094292 1.777039 1.777608 0.000000 6 O 1.448233 2.448635 3.389564 2.768610 2.679985 7 C 2.437465 3.261118 4.227875 3.134705 3.631718 8 C 2.782668 3.437263 4.202525 3.020711 4.142270 9 C 3.607189 4.076029 4.639862 3.491073 4.925696 10 C 4.811179 5.142368 5.498068 4.477769 6.078340 11 O 5.473579 5.450888 5.777392 4.586684 6.320415 12 C 6.795943 6.727617 6.917474 5.867543 7.629516 13 C 7.840155 7.903558 8.216030 7.028199 8.758067 14 H 8.812050 8.825223 9.060349 7.944872 9.698502 15 H 7.759102 8.032053 8.388178 7.244198 8.911367 16 H 7.979461 7.971174 8.390492 7.029392 8.728782 17 H 7.134902 6.831857 6.957856 5.902544 7.679348 18 H 6.852663 6.873151 6.930967 6.127823 7.855798 19 O 5.419576 5.941846 6.193389 5.417057 6.934125 20 O 3.548316 4.300709 5.326831 4.128289 4.473941 21 H 1.092472 2.172196 2.504869 3.083813 2.522447 22 H 1.094336 2.178370 2.529577 2.520335 3.083190 6 7 8 9 10 6 O 0.000000 7 C 1.345479 0.000000 8 C 2.401451 1.457994 0.000000 9 C 3.541338 2.667544 1.212500 0.000000 10 C 4.948697 4.116978 2.662954 1.451783 0.000000 11 O 5.628432 4.794616 3.408840 2.300508 1.342914 12 C 7.046886 6.227485 4.816619 3.653167 2.377349 13 C 7.870629 6.865504 5.509192 4.380518 3.146767 14 H 8.915385 7.941265 6.566923 5.414882 4.110995 15 H 7.714962 6.659801 5.317404 4.204010 2.979001 16 H 7.858800 6.777530 5.533430 4.526572 3.546357 17 H 7.456275 6.717156 5.368895 4.290484 3.197400 18 H 7.264285 6.555449 5.103927 3.907525 2.514832 19 O 5.633305 4.859349 3.454685 2.345853 1.212747 20 O 2.227199 1.208735 2.323070 3.413448 4.797456 21 H 2.014899 3.220758 3.742536 4.579459 5.746708 22 H 2.090369 2.601760 2.410028 2.964076 4.010343 11 12 13 14 15 11 O 0.000000 12 C 1.455052 0.000000 13 C 2.455450 1.520386 0.000000 14 H 3.394790 2.151242 1.095919 0.000000 15 H 2.765911 2.165186 1.093511 1.774081 0.000000 16 H 2.695709 2.166446 1.094519 1.776000 1.781118 17 H 2.016237 1.092018 2.176365 2.510593 3.082338 18 H 2.079807 1.092426 2.174354 2.527703 2.502773 19 O 2.279097 2.721898 3.286593 4.093124 2.826560 20 O 5.410943 6.822199 7.240551 8.335556 6.982340 21 H 6.490218 7.775541 8.830476 9.788800 8.698978 22 H 4.814628 6.058718 7.113254 8.053460 6.973340 16 17 18 19 20 16 H 0.000000 17 H 2.526151 0.000000 18 H 3.082005 1.784479 0.000000 19 O 3.954443 3.706982 2.434891 0.000000 20 O 7.012508 7.335986 7.262377 5.533221 0.000000 21 H 9.015214 8.135578 7.749521 6.227110 4.207176 22 H 7.371659 6.490569 6.000252 4.475446 3.790145 21 22 21 H 0.000000 22 H 1.773058 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079946 1.059504 0.551159 2 6 0 -2.972594 2.020513 -0.622403 3 1 0 -2.895245 3.049763 -0.254049 4 1 0 -2.085738 1.807125 -1.227809 5 1 0 -3.857505 1.946999 -1.261937 6 8 0 -3.305322 -0.296669 0.095771 7 6 0 -2.281107 -1.132118 -0.155868 8 6 0 -0.929705 -0.647954 0.099169 9 6 0 0.232031 -0.339348 0.258189 10 6 0 1.614386 0.005704 0.536953 11 8 0 2.236723 0.416334 -0.579961 12 6 0 3.637734 0.783209 -0.439438 13 6 0 4.538495 -0.437661 -0.537831 14 1 0 5.587749 -0.122492 -0.510058 15 1 0 4.363061 -1.118160 0.299970 16 1 0 4.364877 -0.975073 -1.475390 17 1 0 3.807611 1.479690 -1.263184 18 1 0 3.768256 1.303628 0.512152 19 8 0 2.106769 -0.071256 1.642571 20 8 0 -2.471328 -2.250596 -0.572838 21 1 0 -3.953341 1.280676 1.169024 22 1 0 -2.190208 1.094240 1.187345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7640799 0.3650123 0.3357495 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21261 -19.20545 -19.16057 -19.15020 -10.35423 Alpha occ. eigenvalues -- -10.34845 -10.26232 -10.25935 -10.23654 -10.23423 Alpha occ. eigenvalues -- -10.19793 -10.19444 -1.12297 -1.11347 -1.03784 Alpha occ. eigenvalues -- -1.03339 -0.81317 -0.78615 -0.78160 -0.70732 Alpha occ. eigenvalues -- -0.67490 -0.64920 -0.60611 -0.55899 -0.55238 Alpha occ. eigenvalues -- -0.49882 -0.49663 -0.47959 -0.47653 -0.46477 Alpha occ. eigenvalues -- -0.44625 -0.42295 -0.42139 -0.40506 -0.40291 Alpha occ. eigenvalues -- -0.39218 -0.38938 -0.35915 -0.35635 -0.32917 Alpha occ. eigenvalues -- -0.32260 -0.31802 -0.30737 -0.29229 -0.28472 Alpha virt. eigenvalues -- -0.06045 -0.05179 0.08654 0.08886 0.09845 Alpha virt. eigenvalues -- 0.10449 0.11828 0.12421 0.13146 0.13409 Alpha virt. eigenvalues -- 0.14172 0.14937 0.15950 0.16251 0.16898 Alpha virt. eigenvalues -- 0.17688 0.19143 0.21433 0.21666 0.24534 Alpha virt. eigenvalues -- 0.27799 0.32500 0.39500 0.40762 0.46220 Alpha virt. eigenvalues -- 0.47374 0.47536 0.49740 0.50290 0.51944 Alpha virt. eigenvalues -- 0.52665 0.53192 0.53394 0.54246 0.56198 Alpha virt. eigenvalues -- 0.58055 0.60333 0.61080 0.63428 0.64541 Alpha virt. eigenvalues -- 0.65350 0.65799 0.67775 0.71282 0.73775 Alpha virt. eigenvalues -- 0.76729 0.78656 0.81669 0.82749 0.83616 Alpha virt. eigenvalues -- 0.83976 0.86001 0.86659 0.87556 0.87925 Alpha virt. eigenvalues -- 0.88256 0.90179 0.90437 0.90743 0.93437 Alpha virt. eigenvalues -- 0.94113 0.95069 0.97018 0.98707 1.00095 Alpha virt. eigenvalues -- 1.00703 1.03671 1.05591 1.07729 1.09374 Alpha virt. eigenvalues -- 1.10944 1.12014 1.14058 1.16205 1.32455 Alpha virt. eigenvalues -- 1.34029 1.34873 1.37357 1.38760 1.41113 Alpha virt. eigenvalues -- 1.45114 1.46234 1.47050 1.51668 1.52636 Alpha virt. eigenvalues -- 1.53844 1.55399 1.63306 1.65289 1.67345 Alpha virt. eigenvalues -- 1.69189 1.70181 1.71833 1.75327 1.76894 Alpha virt. eigenvalues -- 1.78568 1.81685 1.83531 1.85169 1.86965 Alpha virt. eigenvalues -- 1.87681 1.89428 1.89780 1.90742 1.93451 Alpha virt. eigenvalues -- 1.94884 1.95240 1.97348 1.99218 2.02425 Alpha virt. eigenvalues -- 2.03519 2.06412 2.11014 2.14981 2.16013 Alpha virt. eigenvalues -- 2.18521 2.19282 2.21609 2.25429 2.28019 Alpha virt. eigenvalues -- 2.31469 2.32717 2.34351 2.37411 2.39862 Alpha virt. eigenvalues -- 2.49090 2.50859 2.56224 2.57455 2.61907 Alpha virt. eigenvalues -- 2.63471 2.68417 2.69728 2.72419 2.78742 Alpha virt. eigenvalues -- 2.80527 2.90029 2.94354 2.99603 3.12168 Alpha virt. eigenvalues -- 3.15330 3.17283 3.53367 3.93313 3.98096 Alpha virt. eigenvalues -- 4.04841 4.11603 4.16040 4.21634 4.30987 Alpha virt. eigenvalues -- 4.35037 4.41221 4.44695 4.61100 4.93865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854836 0.364119 -0.024174 -0.030537 -0.032244 0.201137 2 C 0.364119 5.124957 0.354562 0.374408 0.376733 -0.042992 3 H -0.024174 0.354562 0.561062 -0.025899 -0.025715 0.003063 4 H -0.030537 0.374408 -0.025899 0.541822 -0.028937 -0.001545 5 H -0.032244 0.376733 -0.025715 -0.028937 0.535852 0.000710 6 O 0.201137 -0.042992 0.003063 -0.001545 0.000710 8.231546 7 C -0.025287 -0.002872 -0.000016 0.003136 -0.000128 0.296827 8 C 0.000160 -0.002373 0.000015 0.002634 0.000230 -0.106406 9 C 0.002368 -0.001075 0.000043 0.000008 0.000032 -0.007276 10 C 0.000135 -0.000025 0.000001 -0.000024 0.000000 -0.000062 11 O -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 O 0.002797 -0.000140 0.000000 -0.000066 -0.000015 -0.073989 21 H 0.385080 -0.044016 -0.000397 0.004649 -0.004762 -0.035217 22 H 0.359185 -0.042374 0.000353 -0.005229 0.004917 -0.029066 7 8 9 10 11 12 1 C -0.025287 0.000160 0.002368 0.000135 -0.000000 0.000000 2 C -0.002872 -0.002373 -0.001075 -0.000025 0.000000 -0.000000 3 H -0.000016 0.000015 0.000043 0.000001 0.000000 0.000000 4 H 0.003136 0.002634 0.000008 -0.000024 -0.000001 0.000000 5 H -0.000128 0.000230 0.000032 0.000000 -0.000000 0.000000 6 O 0.296827 -0.106406 -0.007276 -0.000062 0.000000 -0.000000 7 C 4.530887 0.190890 -0.138828 -0.001113 -0.000067 0.000001 8 C 0.190890 5.598236 0.650870 -0.181520 -0.010782 0.000225 9 C -0.138828 0.650870 5.230805 0.293578 -0.099677 0.009008 10 C -0.001113 -0.181520 0.293578 4.595960 0.286452 -0.015789 11 O -0.000067 -0.010782 -0.099677 0.286452 8.256117 0.191706 12 C 0.000001 0.000225 0.009008 -0.015789 0.191706 4.827073 13 C -0.000000 -0.000031 -0.000920 -0.004226 -0.037211 0.372592 14 H 0.000000 0.000000 0.000015 0.000080 0.002891 -0.026237 15 H 0.000000 -0.000007 -0.000129 0.003418 -0.003877 -0.029834 16 H -0.000000 -0.000009 -0.000080 0.000141 0.000297 -0.033101 17 H 0.000000 -0.000002 -0.000246 0.004457 -0.035006 0.382472 18 H 0.000000 -0.000011 0.000397 -0.006366 -0.031515 0.368214 19 O -0.000076 -0.010888 -0.078772 0.561451 -0.075205 -0.000546 20 O 0.625516 -0.093413 -0.021440 -0.000173 0.000000 -0.000000 21 H 0.003978 -0.000708 -0.000079 -0.000002 -0.000000 -0.000000 22 H -0.018189 0.015580 0.010044 0.000286 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000031 0.000000 -0.000007 -0.000009 -0.000002 -0.000011 9 C -0.000920 0.000015 -0.000129 -0.000080 -0.000246 0.000397 10 C -0.004226 0.000080 0.003418 0.000141 0.004457 -0.006366 11 O -0.037211 0.002891 -0.003877 0.000297 -0.035006 -0.031515 12 C 0.372592 -0.026237 -0.029834 -0.033101 0.382472 0.368214 13 C 5.106412 0.360389 0.378149 0.376220 -0.042127 -0.040041 14 H 0.360389 0.557624 -0.025495 -0.026325 -0.000705 0.000420 15 H 0.378149 -0.025495 0.521861 -0.028937 0.004458 -0.005353 16 H 0.376220 -0.026325 -0.028937 0.545103 -0.004793 0.004794 17 H -0.042127 -0.000705 0.004458 -0.004793 0.562748 -0.035280 18 H -0.040041 0.000420 -0.005353 0.004794 -0.035280 0.555061 19 O -0.003599 0.000008 0.004732 0.000079 0.000464 0.013468 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000002 0.002797 0.385080 0.359185 2 C 0.000000 -0.000140 -0.044016 -0.042374 3 H -0.000000 0.000000 -0.000397 0.000353 4 H -0.000000 -0.000066 0.004649 -0.005229 5 H -0.000000 -0.000015 -0.004762 0.004917 6 O 0.000000 -0.073989 -0.035217 -0.029066 7 C -0.000076 0.625516 0.003978 -0.018189 8 C -0.010888 -0.093413 -0.000708 0.015580 9 C -0.078772 -0.021440 -0.000079 0.010044 10 C 0.561451 -0.000173 -0.000002 0.000286 11 O -0.075205 0.000000 -0.000000 -0.000001 12 C -0.000546 -0.000000 -0.000000 -0.000000 13 C -0.003599 0.000000 -0.000000 -0.000000 14 H 0.000008 0.000000 0.000000 0.000000 15 H 0.004732 0.000000 0.000000 0.000000 16 H 0.000079 0.000000 0.000000 0.000000 17 H 0.000464 0.000000 0.000000 0.000000 18 H 0.013468 -0.000000 0.000000 0.000000 19 O 8.040098 0.000000 -0.000000 -0.000021 20 O 0.000000 7.977427 -0.000066 -0.000093 21 H -0.000000 -0.000066 0.553772 -0.034912 22 H -0.000021 -0.000093 -0.034912 0.574014 Mulliken charges: 1 1 C -0.057576 2 C -0.458912 3 H 0.157101 4 H 0.165580 5 H 0.173326 6 O -0.436731 7 C 0.535341 8 C -0.052690 9 C 0.151356 10 C 0.463340 11 O -0.444119 12 C -0.045785 13 C -0.465606 14 H 0.157334 15 H 0.181014 16 H 0.166611 17 H 0.163559 18 H 0.176212 19 O -0.451196 20 O -0.416346 21 H 0.172681 22 H 0.165506 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280611 2 C 0.037095 6 O -0.436731 7 C 0.535341 8 C -0.052690 9 C 0.151356 10 C 0.463340 11 O -0.444119 12 C 0.293986 13 C 0.039353 19 O -0.451196 20 O -0.416346 Electronic spatial extent (au): = 3312.1507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9580 Y= 4.2947 Z= -0.5280 Tot= 4.7494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5638 YY= -72.1395 ZZ= -72.7785 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9301 YY= -3.6456 ZZ= -4.2845 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.0391 YYY= 17.3557 ZZZ= -7.3410 XYY= 13.6346 XXY= 41.7870 XXZ= -4.9313 XZZ= -11.7563 YZZ= 0.8654 YYZ= 6.6241 XYZ= 3.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3147.2112 YYYY= -612.7354 ZZZZ= -275.2464 XXXY= -49.7307 XXXZ= -67.5818 YYYX= -26.1197 YYYZ= -7.9153 ZZZX= -13.3108 ZZZY= 4.7789 XXYY= -664.4783 XXZZ= -608.0454 YYZZ= -139.8846 XXYZ= -10.5150 YYXZ= -13.5174 ZZXY= 5.1495 N-N= 6.536837986449D+02 E-N=-2.735401912915D+03 KE= 6.061857456266D+02 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C8H10O4\AVANAARTSEN\12-Apr- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H10O4\\0,1\C,0 .064304387,-0.0510463918,0.0502903584\C,0.8763603855,-0.9080612798,1.0 086231141\H,1.0056964318,-0.3805494611,1.9604766545\H,0.3733244926,-1. 8591266135,1.211094615\H,1.866067065,-1.1186613097,0.5919655784\O,-0.0 209034602,-0.6682951982,-1.2570435528\C,-1.0236884286,-1.5078713335,-1 .573030364\C,-2.0605836656,-1.7358880602,-0.5737290604\C,-2.9616928789 ,-2.0095236625,0.1900002829\C,-4.0842726047,-2.2614277759,1.0754566931 \O,-3.9096618356,-3.409297063,1.7502337727\C,-4.9739463141,-3.78558700 22,2.6683185285\C,-6.0871497533,-4.5271687387,1.94554058\H,-6.83310571 71,-4.8678760297,2.6725245567\H,-6.5853346789,-3.8728991833,1.22476980 66\H,-5.6940110864,-5.4026362466,1.4192608768\H,-4.4722636973,-4.42151 66621,3.4007189631\H,-5.3450823277,-2.8837072112,3.1605239617\O,-5.032 4477624,-1.511681888,1.1734404833\O,-1.0708320173,-2.0515410464,-2.651 566982\H,0.5533627776,0.9071512122,-0.1399024545\H,-0.9415023113,0.145 7159453,0.4339695879\\Version=ES64L-G16RevB.01\State=1-A\HF=-611.70547 83\RMSD=9.224e-09\RMSF=5.694e-06\Dipole=0.0794886,-0.1168515,1.8632093 \Quadrupole=2.3351174,3.7787998,-6.1139172,8.2468825,2.4482331,-2.6713 38\PG=C01 [X(C8H10O4)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 45 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 45 minutes 46.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:49:02 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" ------- C8H10O4 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.064304387,-0.0510463918,0.0502903584 C,0,0.8763603855,-0.9080612798,1.0086231141 H,0,1.0056964318,-0.3805494611,1.9604766545 H,0,0.3733244926,-1.8591266135,1.211094615 H,0,1.866067065,-1.1186613097,0.5919655784 O,0,-0.0209034602,-0.6682951982,-1.2570435528 C,0,-1.0236884286,-1.5078713335,-1.573030364 C,0,-2.0605836656,-1.7358880602,-0.5737290604 C,0,-2.9616928789,-2.0095236625,0.1900002829 C,0,-4.0842726047,-2.2614277759,1.0754566931 O,0,-3.9096618356,-3.409297063,1.7502337727 C,0,-4.9739463141,-3.7855870022,2.6683185285 C,0,-6.0871497533,-4.5271687387,1.94554058 H,0,-6.8331057171,-4.8678760297,2.6725245567 H,0,-6.5853346789,-3.8728991833,1.2247698066 H,0,-5.6940110864,-5.4026362466,1.4192608768 H,0,-4.4722636973,-4.4215166621,3.4007189631 H,0,-5.3450823277,-2.8837072112,3.1605239617 O,0,-5.0324477624,-1.511681888,1.1734404833 O,0,-1.0708320173,-2.0515410464,-2.651566982 H,0,0.5533627776,0.9071512122,-0.1399024545 H,0,-0.9415023113,0.1457159453,0.4339695879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4482 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3455 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.458 calculate D2E/DX2 analytically ! ! R10 R(7,20) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2125 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4518 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3429 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.2127 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4551 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.5204 calculate D2E/DX2 analytically ! ! R17 R(12,17) 1.092 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0924 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.1075 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.4061 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.7897 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 104.064 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.819 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 108.3478 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8233 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.1482 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.5786 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1647 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.4577 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5902 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.4534 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 117.8179 calculate D2E/DX2 analytically ! ! A15 A(6,7,20) 121.2844 calculate D2E/DX2 analytically ! ! A16 A(8,7,20) 120.8964 calculate D2E/DX2 analytically ! ! A17 A(9,10,11) 110.7466 calculate D2E/DX2 analytically ! ! A18 A(9,10,19) 123.1313 calculate D2E/DX2 analytically ! ! A19 A(11,10,19) 126.1209 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 116.2946 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 111.2068 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 103.7536 calculate D2E/DX2 analytically ! ! A23 A(11,12,18) 108.6196 calculate D2E/DX2 analytically ! ! A24 A(13,12,17) 111.7876 calculate D2E/DX2 analytically ! ! A25 A(13,12,18) 111.6 calculate D2E/DX2 analytically ! ! A26 A(17,12,18) 109.5519 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 109.5518 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 110.7984 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 110.8383 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 108.2492 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 108.3477 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 108.9827 calculate D2E/DX2 analytically ! ! A33 L(7,8,9,2,-1) 184.2833 calculate D2E/DX2 analytically ! ! A34 L(8,9,10,3,-1) 180.9814 calculate D2E/DX2 analytically ! ! A35 L(7,8,9,2,-2) 183.5496 calculate D2E/DX2 analytically ! ! A36 L(8,9,10,3,-2) 176.0054 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 174.8061 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -65.5397 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 55.1477 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 59.2681 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,4) 178.9223 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,5) -60.3903 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -62.1204 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,4) 57.5338 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,5) 178.2212 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 90.4626 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,7) -149.5362 calculate D2E/DX2 analytically ! ! D12 D(22,1,6,7) -33.7364 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 2.5678 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,20) -177.8263 calculate D2E/DX2 analytically ! ! D15 D(6,7,10,11) -98.7562 calculate D2E/DX2 analytically ! ! D16 D(6,7,10,19) 82.8491 calculate D2E/DX2 analytically ! ! D17 D(20,7,10,11) 82.4028 calculate D2E/DX2 analytically ! ! D18 D(20,7,10,19) -95.9919 calculate D2E/DX2 analytically ! ! D19 D(9,10,11,12) -179.503 calculate D2E/DX2 analytically ! ! D20 D(19,10,11,12) 0.8778 calculate D2E/DX2 analytically ! ! D21 D(10,11,12,13) 84.6866 calculate D2E/DX2 analytically ! ! D22 D(10,11,12,17) -154.9919 calculate D2E/DX2 analytically ! ! D23 D(10,11,12,18) -38.5023 calculate D2E/DX2 analytically ! ! D24 D(11,12,13,14) 175.4547 calculate D2E/DX2 analytically ! ! D25 D(11,12,13,15) -65.1805 calculate D2E/DX2 analytically ! ! D26 D(11,12,13,16) 55.9431 calculate D2E/DX2 analytically ! ! D27 D(17,12,13,14) 60.0042 calculate D2E/DX2 analytically ! ! D28 D(17,12,13,15) 179.3691 calculate D2E/DX2 analytically ! ! D29 D(17,12,13,16) -59.5073 calculate D2E/DX2 analytically ! ! D30 D(18,12,13,14) -63.0811 calculate D2E/DX2 analytically ! ! D31 D(18,12,13,15) 56.2837 calculate D2E/DX2 analytically ! ! D32 D(18,12,13,16) 177.4074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.064304 -0.051046 0.050290 2 6 0 0.876360 -0.908061 1.008623 3 1 0 1.005696 -0.380549 1.960477 4 1 0 0.373324 -1.859127 1.211095 5 1 0 1.866067 -1.118661 0.591966 6 8 0 -0.020903 -0.668295 -1.257044 7 6 0 -1.023688 -1.507871 -1.573030 8 6 0 -2.060584 -1.735888 -0.573729 9 6 0 -2.961693 -2.009524 0.190000 10 6 0 -4.084273 -2.261428 1.075457 11 8 0 -3.909662 -3.409297 1.750234 12 6 0 -4.973946 -3.785587 2.668319 13 6 0 -6.087150 -4.527169 1.945541 14 1 0 -6.833106 -4.867876 2.672525 15 1 0 -6.585335 -3.872899 1.224770 16 1 0 -5.694011 -5.402636 1.419261 17 1 0 -4.472264 -4.421517 3.400719 18 1 0 -5.345082 -2.883707 3.160524 19 8 0 -5.032448 -1.511682 1.173440 20 8 0 -1.070832 -2.051541 -2.651567 21 1 0 0.553363 0.907151 -0.139902 22 1 0 -0.941502 0.145716 0.433970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520629 0.000000 3 H 2.154902 1.095911 0.000000 4 H 2.170740 1.094790 1.774164 0.000000 5 H 2.163230 1.094292 1.777039 1.777608 0.000000 6 O 1.448233 2.448635 3.389564 2.768610 2.679985 7 C 2.437465 3.261118 4.227875 3.134705 3.631718 8 C 2.782668 3.437263 4.202525 3.020711 4.142270 9 C 3.607189 4.076029 4.639862 3.491073 4.925696 10 C 4.811179 5.142368 5.498068 4.477769 6.078340 11 O 5.473579 5.450888 5.777392 4.586684 6.320415 12 C 6.795943 6.727617 6.917474 5.867543 7.629516 13 C 7.840155 7.903558 8.216030 7.028199 8.758067 14 H 8.812050 8.825223 9.060349 7.944872 9.698502 15 H 7.759102 8.032053 8.388178 7.244198 8.911367 16 H 7.979461 7.971174 8.390492 7.029392 8.728782 17 H 7.134902 6.831857 6.957856 5.902544 7.679348 18 H 6.852663 6.873151 6.930967 6.127823 7.855798 19 O 5.419576 5.941846 6.193389 5.417057 6.934125 20 O 3.548316 4.300709 5.326831 4.128289 4.473941 21 H 1.092472 2.172196 2.504869 3.083813 2.522447 22 H 1.094336 2.178370 2.529577 2.520335 3.083190 6 7 8 9 10 6 O 0.000000 7 C 1.345479 0.000000 8 C 2.401451 1.457994 0.000000 9 C 3.541338 2.667544 1.212500 0.000000 10 C 4.948697 4.116978 2.662954 1.451783 0.000000 11 O 5.628432 4.794616 3.408840 2.300508 1.342914 12 C 7.046886 6.227485 4.816619 3.653167 2.377349 13 C 7.870629 6.865504 5.509192 4.380518 3.146767 14 H 8.915385 7.941265 6.566923 5.414882 4.110995 15 H 7.714962 6.659801 5.317404 4.204010 2.979001 16 H 7.858800 6.777530 5.533430 4.526572 3.546357 17 H 7.456275 6.717156 5.368895 4.290484 3.197400 18 H 7.264285 6.555449 5.103927 3.907525 2.514832 19 O 5.633305 4.859349 3.454685 2.345853 1.212747 20 O 2.227199 1.208735 2.323070 3.413448 4.797456 21 H 2.014899 3.220758 3.742536 4.579459 5.746708 22 H 2.090369 2.601760 2.410028 2.964076 4.010343 11 12 13 14 15 11 O 0.000000 12 C 1.455052 0.000000 13 C 2.455450 1.520386 0.000000 14 H 3.394790 2.151242 1.095919 0.000000 15 H 2.765911 2.165186 1.093511 1.774081 0.000000 16 H 2.695709 2.166446 1.094519 1.776000 1.781118 17 H 2.016237 1.092018 2.176365 2.510593 3.082338 18 H 2.079807 1.092426 2.174354 2.527703 2.502773 19 O 2.279097 2.721898 3.286593 4.093124 2.826560 20 O 5.410943 6.822199 7.240551 8.335556 6.982340 21 H 6.490218 7.775541 8.830476 9.788800 8.698978 22 H 4.814628 6.058718 7.113254 8.053460 6.973340 16 17 18 19 20 16 H 0.000000 17 H 2.526151 0.000000 18 H 3.082005 1.784479 0.000000 19 O 3.954443 3.706982 2.434891 0.000000 20 O 7.012508 7.335986 7.262377 5.533221 0.000000 21 H 9.015214 8.135578 7.749521 6.227110 4.207176 22 H 7.371659 6.490569 6.000252 4.475446 3.790145 21 22 21 H 0.000000 22 H 1.773058 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -3.079946 1.059504 0.551159 2 6 0 -2.972594 2.020513 -0.622403 3 1 0 -2.895245 3.049763 -0.254049 4 1 0 -2.085738 1.807125 -1.227809 5 1 0 -3.857505 1.946999 -1.261937 6 8 0 -3.305322 -0.296669 0.095771 7 6 0 -2.281107 -1.132118 -0.155868 8 6 0 -0.929705 -0.647954 0.099169 9 6 0 0.232031 -0.339348 0.258189 10 6 0 1.614386 0.005704 0.536953 11 8 0 2.236723 0.416334 -0.579961 12 6 0 3.637734 0.783209 -0.439438 13 6 0 4.538495 -0.437661 -0.537831 14 1 0 5.587749 -0.122492 -0.510058 15 1 0 4.363061 -1.118160 0.299970 16 1 0 4.364877 -0.975073 -1.475390 17 1 0 3.807611 1.479690 -1.263184 18 1 0 3.768256 1.303628 0.512152 19 8 0 2.106769 -0.071256 1.642571 20 8 0 -2.471328 -2.250596 -0.572838 21 1 0 -3.953341 1.280676 1.169024 22 1 0 -2.190208 1.094240 1.187345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7640799 0.3650123 0.3357495 Standard basis: 6-31G(d) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.6837986449 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 1.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "/scratch/webmo-5066/610709/Gau-4634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -611.705478312 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 200 NOA= 45 NOB= 45 NVA= 155 NVB= 155 **** Warning!!: The largest alpha MO coefficient is 0.13506578D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.01D-14 1.45D-09 XBig12= 1.28D+02 4.63D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.01D-14 1.45D-09 XBig12= 4.82D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 1.01D-14 1.45D-09 XBig12= 8.82D-01 9.72D-02. 66 vectors produced by pass 3 Test12= 1.01D-14 1.45D-09 XBig12= 3.12D-03 6.37D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.45D-09 XBig12= 4.98D-06 2.27D-04. 44 vectors produced by pass 5 Test12= 1.01D-14 1.45D-09 XBig12= 5.15D-09 7.48D-06. 4 vectors produced by pass 6 Test12= 1.01D-14 1.45D-09 XBig12= 4.63D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 1.01D-14 1.45D-09 XBig12= 4.21D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 381 with 69 vectors. Isotropic polarizability for W= 0.000000 98.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21261 -19.20545 -19.16057 -19.15020 -10.35423 Alpha occ. eigenvalues -- -10.34845 -10.26232 -10.25935 -10.23654 -10.23423 Alpha occ. eigenvalues -- -10.19793 -10.19444 -1.12297 -1.11347 -1.03784 Alpha occ. eigenvalues -- -1.03339 -0.81317 -0.78615 -0.78160 -0.70732 Alpha occ. eigenvalues -- -0.67490 -0.64920 -0.60611 -0.55899 -0.55238 Alpha occ. eigenvalues -- -0.49882 -0.49663 -0.47959 -0.47653 -0.46477 Alpha occ. eigenvalues -- -0.44625 -0.42295 -0.42139 -0.40506 -0.40291 Alpha occ. eigenvalues -- -0.39218 -0.38938 -0.35915 -0.35635 -0.32917 Alpha occ. eigenvalues -- -0.32260 -0.31802 -0.30737 -0.29229 -0.28472 Alpha virt. eigenvalues -- -0.06045 -0.05179 0.08654 0.08886 0.09845 Alpha virt. eigenvalues -- 0.10449 0.11828 0.12421 0.13146 0.13409 Alpha virt. eigenvalues -- 0.14172 0.14937 0.15950 0.16251 0.16898 Alpha virt. eigenvalues -- 0.17688 0.19143 0.21433 0.21666 0.24534 Alpha virt. eigenvalues -- 0.27799 0.32500 0.39500 0.40762 0.46220 Alpha virt. eigenvalues -- 0.47374 0.47536 0.49740 0.50290 0.51944 Alpha virt. eigenvalues -- 0.52665 0.53192 0.53394 0.54246 0.56198 Alpha virt. eigenvalues -- 0.58055 0.60333 0.61080 0.63428 0.64541 Alpha virt. eigenvalues -- 0.65350 0.65799 0.67775 0.71282 0.73775 Alpha virt. eigenvalues -- 0.76729 0.78656 0.81669 0.82749 0.83616 Alpha virt. eigenvalues -- 0.83976 0.86001 0.86659 0.87556 0.87925 Alpha virt. eigenvalues -- 0.88256 0.90179 0.90437 0.90743 0.93437 Alpha virt. eigenvalues -- 0.94113 0.95069 0.97017 0.98707 1.00095 Alpha virt. eigenvalues -- 1.00703 1.03671 1.05591 1.07729 1.09374 Alpha virt. eigenvalues -- 1.10944 1.12014 1.14058 1.16205 1.32455 Alpha virt. eigenvalues -- 1.34029 1.34873 1.37357 1.38760 1.41113 Alpha virt. eigenvalues -- 1.45114 1.46234 1.47050 1.51668 1.52636 Alpha virt. eigenvalues -- 1.53844 1.55399 1.63306 1.65289 1.67345 Alpha virt. eigenvalues -- 1.69189 1.70181 1.71833 1.75327 1.76894 Alpha virt. eigenvalues -- 1.78568 1.81685 1.83531 1.85169 1.86965 Alpha virt. eigenvalues -- 1.87681 1.89428 1.89780 1.90742 1.93451 Alpha virt. eigenvalues -- 1.94884 1.95240 1.97348 1.99218 2.02425 Alpha virt. eigenvalues -- 2.03519 2.06412 2.11014 2.14981 2.16013 Alpha virt. eigenvalues -- 2.18521 2.19282 2.21609 2.25429 2.28019 Alpha virt. eigenvalues -- 2.31468 2.32717 2.34351 2.37411 2.39862 Alpha virt. eigenvalues -- 2.49090 2.50859 2.56224 2.57455 2.61907 Alpha virt. eigenvalues -- 2.63471 2.68417 2.69728 2.72419 2.78742 Alpha virt. eigenvalues -- 2.80527 2.90029 2.94354 2.99603 3.12168 Alpha virt. eigenvalues -- 3.15330 3.17283 3.53367 3.93313 3.98096 Alpha virt. eigenvalues -- 4.04841 4.11603 4.16040 4.21634 4.30987 Alpha virt. eigenvalues -- 4.35037 4.41221 4.44695 4.61100 4.93865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854836 0.364119 -0.024174 -0.030537 -0.032244 0.201137 2 C 0.364119 5.124958 0.354562 0.374408 0.376733 -0.042992 3 H -0.024174 0.354562 0.561062 -0.025899 -0.025715 0.003063 4 H -0.030537 0.374408 -0.025899 0.541822 -0.028937 -0.001545 5 H -0.032244 0.376733 -0.025715 -0.028937 0.535852 0.000710 6 O 0.201137 -0.042992 0.003063 -0.001545 0.000710 8.231546 7 C -0.025287 -0.002872 -0.000016 0.003136 -0.000128 0.296827 8 C 0.000160 -0.002373 0.000015 0.002634 0.000230 -0.106406 9 C 0.002368 -0.001075 0.000043 0.000008 0.000032 -0.007276 10 C 0.000135 -0.000025 0.000001 -0.000024 0.000000 -0.000062 11 O -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 O 0.002797 -0.000140 0.000000 -0.000066 -0.000015 -0.073989 21 H 0.385080 -0.044016 -0.000397 0.004649 -0.004762 -0.035217 22 H 0.359185 -0.042374 0.000353 -0.005229 0.004917 -0.029066 7 8 9 10 11 12 1 C -0.025287 0.000160 0.002368 0.000135 -0.000000 0.000000 2 C -0.002872 -0.002373 -0.001075 -0.000025 0.000000 -0.000000 3 H -0.000016 0.000015 0.000043 0.000001 0.000000 0.000000 4 H 0.003136 0.002634 0.000008 -0.000024 -0.000001 0.000000 5 H -0.000128 0.000230 0.000032 0.000000 -0.000000 0.000000 6 O 0.296827 -0.106406 -0.007276 -0.000062 0.000000 -0.000000 7 C 4.530887 0.190890 -0.138828 -0.001113 -0.000067 0.000001 8 C 0.190890 5.598236 0.650870 -0.181520 -0.010782 0.000225 9 C -0.138828 0.650870 5.230805 0.293577 -0.099677 0.009008 10 C -0.001113 -0.181520 0.293577 4.595962 0.286451 -0.015789 11 O -0.000067 -0.010782 -0.099677 0.286451 8.256119 0.191706 12 C 0.000001 0.000225 0.009008 -0.015789 0.191706 4.827073 13 C -0.000000 -0.000031 -0.000920 -0.004226 -0.037211 0.372592 14 H 0.000000 0.000000 0.000015 0.000080 0.002891 -0.026237 15 H 0.000000 -0.000007 -0.000129 0.003418 -0.003877 -0.029834 16 H -0.000000 -0.000009 -0.000080 0.000141 0.000297 -0.033101 17 H 0.000000 -0.000002 -0.000246 0.004457 -0.035006 0.382472 18 H 0.000000 -0.000011 0.000397 -0.006366 -0.031515 0.368214 19 O -0.000076 -0.010888 -0.078772 0.561452 -0.075205 -0.000546 20 O 0.625516 -0.093413 -0.021440 -0.000173 0.000000 -0.000000 21 H 0.003978 -0.000708 -0.000079 -0.000002 -0.000000 -0.000000 22 H -0.018189 0.015580 0.010044 0.000286 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000031 0.000000 -0.000007 -0.000009 -0.000002 -0.000011 9 C -0.000920 0.000015 -0.000129 -0.000080 -0.000246 0.000397 10 C -0.004226 0.000080 0.003418 0.000141 0.004457 -0.006366 11 O -0.037211 0.002891 -0.003877 0.000297 -0.035006 -0.031515 12 C 0.372592 -0.026237 -0.029834 -0.033101 0.382472 0.368214 13 C 5.106412 0.360389 0.378149 0.376220 -0.042127 -0.040041 14 H 0.360389 0.557624 -0.025495 -0.026325 -0.000705 0.000420 15 H 0.378149 -0.025495 0.521861 -0.028937 0.004458 -0.005353 16 H 0.376220 -0.026325 -0.028937 0.545103 -0.004793 0.004794 17 H -0.042127 -0.000705 0.004458 -0.004793 0.562748 -0.035280 18 H -0.040041 0.000420 -0.005353 0.004794 -0.035280 0.555061 19 O -0.003599 0.000008 0.004732 0.000079 0.000464 0.013468 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000002 0.002797 0.385080 0.359185 2 C 0.000000 -0.000140 -0.044016 -0.042374 3 H -0.000000 0.000000 -0.000397 0.000353 4 H -0.000000 -0.000066 0.004649 -0.005229 5 H -0.000000 -0.000015 -0.004762 0.004917 6 O 0.000000 -0.073989 -0.035217 -0.029066 7 C -0.000076 0.625516 0.003978 -0.018189 8 C -0.010888 -0.093413 -0.000708 0.015580 9 C -0.078772 -0.021440 -0.000079 0.010044 10 C 0.561452 -0.000173 -0.000002 0.000286 11 O -0.075205 0.000000 -0.000000 -0.000001 12 C -0.000546 -0.000000 -0.000000 -0.000000 13 C -0.003599 0.000000 -0.000000 -0.000000 14 H 0.000008 0.000000 0.000000 0.000000 15 H 0.004732 0.000000 0.000000 0.000000 16 H 0.000079 0.000000 0.000000 0.000000 17 H 0.000464 0.000000 0.000000 0.000000 18 H 0.013468 -0.000000 0.000000 0.000000 19 O 8.040095 0.000000 -0.000000 -0.000021 20 O 0.000000 7.977427 -0.000066 -0.000093 21 H -0.000000 -0.000066 0.553772 -0.034912 22 H -0.000021 -0.000093 -0.034912 0.574014 Mulliken charges: 1 1 C -0.057577 2 C -0.458913 3 H 0.157101 4 H 0.165580 5 H 0.173326 6 O -0.436730 7 C 0.535341 8 C -0.052690 9 C 0.151355 10 C 0.463339 11 O -0.444121 12 C -0.045785 13 C -0.465606 14 H 0.157334 15 H 0.181014 16 H 0.166611 17 H 0.163559 18 H 0.176212 19 O -0.451194 20 O -0.416346 21 H 0.172681 22 H 0.165506 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280611 2 C 0.037095 6 O -0.436730 7 C 0.535341 8 C -0.052690 9 C 0.151355 10 C 0.463339 11 O -0.444121 12 C 0.293986 13 C 0.039353 19 O -0.451194 20 O -0.416346 APT charges: 1 1 C 0.521658 2 C 0.014032 3 H -0.007070 4 H -0.002759 5 H 0.002035 6 O -0.895465 7 C 1.486991 8 C -0.241278 9 C -0.275641 10 C 1.438927 11 O -0.949464 12 C 0.593702 13 C -0.004870 14 H -0.010911 15 H 0.019137 16 H -0.000035 17 H -0.040982 18 H -0.023170 19 O -0.748647 20 O -0.810672 21 H -0.036765 22 H -0.028755 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456139 2 C 0.006239 6 O -0.895465 7 C 1.486991 8 C -0.241278 9 C -0.275641 10 C 1.438927 11 O -0.949464 12 C 0.529550 13 C 0.003322 19 O -0.748647 20 O -0.810672 Electronic spatial extent (au): = 3312.1506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9580 Y= 4.2947 Z= -0.5280 Tot= 4.7494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5638 YY= -72.1395 ZZ= -72.7785 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9301 YY= -3.6456 ZZ= -4.2845 XY= -9.1166 XZ= -8.1540 YZ= -1.2602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.0391 YYY= 17.3557 ZZZ= -7.3409 XYY= 13.6347 XXY= 41.7870 XXZ= -4.9313 XZZ= -11.7562 YZZ= 0.8654 YYZ= 6.6241 XYZ= 3.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3147.2104 YYYY= -612.7353 ZZZZ= -275.2463 XXXY= -49.7307 XXXZ= -67.5816 YYYX= -26.1197 YYYZ= -7.9153 ZZZX= -13.3107 ZZZY= 4.7789 XXYY= -664.4782 XXZZ= -608.0453 YYZZ= -139.8846 XXYZ= -10.5150 YYXZ= -13.5173 ZZXY= 5.1495 N-N= 6.536837986449D+02 E-N=-2.735401913892D+03 KE= 6.061857434964D+02 Exact polarizability: 137.712 7.469 84.371 2.676 3.667 72.083 Approx polarizability: 184.388 23.475 125.130 15.806 11.195 116.717 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2462 -0.0007 0.0006 0.0008 1.7525 2.1725 Low frequencies --- 18.2918 38.3515 50.1494 Diagonal vibrational polarizability: 66.1555748 106.9762454 51.0490009 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 -- 18.2032 38.3492 50.1479 Red. masses -- 4.5203 3.5514 3.6148 Frc consts -- 0.0009 0.0031 0.0054 IR Inten -- 1.5871 0.8761 1.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.11 0.09 -0.00 0.03 -0.08 -0.06 -0.02 2 6 -0.10 0.02 0.18 0.32 0.01 0.06 0.19 -0.01 0.05 3 1 -0.12 -0.00 0.26 0.38 -0.01 0.09 0.13 -0.03 0.12 4 1 -0.11 0.10 0.14 0.36 -0.06 0.16 0.31 0.01 0.23 5 1 -0.11 0.04 0.20 0.38 0.12 -0.04 0.32 0.04 -0.13 6 8 -0.00 -0.04 0.01 -0.00 0.02 -0.01 -0.01 -0.04 -0.11 7 6 0.02 0.00 -0.06 -0.05 -0.04 -0.00 0.03 -0.01 -0.02 8 6 0.01 0.03 -0.06 -0.03 -0.10 -0.01 -0.01 0.02 0.09 9 6 0.00 0.05 -0.06 -0.03 -0.10 -0.03 -0.02 0.07 0.12 10 6 -0.01 0.08 -0.05 -0.04 -0.03 -0.03 -0.02 0.09 0.09 11 8 0.05 -0.11 -0.09 -0.05 -0.06 -0.05 -0.05 0.04 0.05 12 6 0.05 -0.10 -0.08 -0.09 0.07 -0.05 -0.02 -0.06 -0.04 13 6 0.04 -0.13 0.19 0.03 0.14 0.10 -0.12 -0.12 -0.19 14 1 0.04 -0.13 0.19 -0.00 0.24 0.10 -0.09 -0.21 -0.25 15 1 -0.01 0.03 0.31 0.07 0.21 0.16 -0.11 -0.16 -0.21 16 1 0.09 -0.30 0.28 0.10 0.03 0.14 -0.24 -0.05 -0.20 17 1 0.10 -0.26 -0.20 -0.12 0.01 -0.11 -0.04 -0.02 -0.01 18 1 0.00 0.07 -0.17 -0.16 0.17 -0.09 0.09 -0.12 -0.02 19 8 -0.06 0.26 -0.01 -0.05 0.07 -0.02 0.01 0.12 0.08 20 8 0.04 0.02 -0.12 -0.12 -0.03 0.01 0.10 -0.01 -0.05 21 1 -0.03 -0.15 0.15 0.04 0.07 -0.07 -0.20 -0.07 -0.19 22 1 -0.02 -0.09 0.09 0.02 -0.10 0.13 -0.21 -0.11 0.17 4 5 6 A A A Frequencies -- 77.9460 87.8832 97.4498 Red. masses -- 5.0352 3.5745 5.3139 Frc consts -- 0.0180 0.0163 0.0297 IR Inten -- 0.2760 3.3602 0.1611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.11 0.01 0.02 -0.07 -0.03 -0.03 2 6 0.16 -0.12 0.00 -0.00 -0.04 -0.03 -0.04 0.20 0.16 3 1 0.16 -0.10 -0.06 0.08 -0.03 -0.09 -0.10 0.13 0.38 4 1 0.23 -0.19 0.13 -0.08 -0.10 -0.13 -0.01 0.35 0.16 5 1 0.24 -0.12 -0.11 -0.08 -0.05 0.07 -0.01 0.30 0.11 6 8 -0.03 -0.06 0.13 0.03 0.00 0.11 -0.01 0.04 -0.28 7 6 -0.01 -0.01 0.02 -0.02 -0.02 -0.02 -0.00 -0.04 0.02 8 6 -0.02 0.08 -0.15 0.01 -0.06 -0.10 -0.01 0.01 -0.06 9 6 -0.03 0.15 -0.19 -0.00 -0.04 -0.08 -0.00 0.01 -0.10 10 6 -0.03 0.09 -0.12 -0.04 0.04 0.02 -0.01 -0.01 -0.05 11 8 0.05 0.22 -0.02 0.07 -0.06 0.05 0.07 -0.02 -0.01 12 6 0.10 0.00 0.11 0.05 -0.03 0.13 0.06 -0.01 0.08 13 6 -0.09 -0.14 0.10 0.07 0.01 -0.19 0.09 0.02 -0.05 14 1 -0.04 -0.31 0.21 0.06 0.01 -0.09 0.08 0.04 0.05 15 1 -0.27 -0.17 0.04 0.06 -0.22 -0.38 0.06 -0.10 -0.16 16 1 -0.09 -0.04 0.05 0.08 0.25 -0.34 0.15 0.15 -0.14 17 1 0.27 0.03 0.16 0.03 0.18 0.30 0.07 0.10 0.18 18 1 0.10 -0.08 0.15 0.04 -0.27 0.26 0.01 -0.13 0.15 19 8 -0.09 -0.09 -0.10 -0.16 0.17 0.09 -0.08 -0.00 -0.02 20 8 0.00 -0.04 0.09 -0.09 -0.00 -0.04 0.01 -0.15 0.30 21 1 -0.10 0.04 -0.08 0.18 0.06 0.11 -0.10 -0.17 -0.03 22 1 -0.11 -0.03 0.16 0.18 0.02 -0.08 -0.09 -0.13 0.01 7 8 9 A A A Frequencies -- 110.7696 212.8426 223.6697 Red. masses -- 3.4514 1.8944 1.2879 Frc consts -- 0.0250 0.0506 0.0380 IR Inten -- 1.3149 3.5475 0.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.02 -0.03 0.01 -0.01 0.04 -0.03 -0.01 2 6 -0.05 0.07 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.00 3 1 0.06 0.05 0.07 -0.14 0.02 -0.02 0.56 -0.07 0.03 4 1 -0.20 0.09 -0.20 0.06 0.08 0.07 -0.26 -0.34 -0.29 5 1 -0.20 0.14 0.22 0.05 -0.08 -0.08 -0.21 0.38 0.28 6 8 0.11 0.03 -0.06 0.00 0.01 -0.01 -0.03 -0.01 -0.02 7 6 0.03 -0.07 -0.03 -0.01 -0.01 0.05 -0.01 0.00 0.01 8 6 0.05 -0.15 -0.03 -0.00 -0.08 0.18 -0.03 0.05 0.04 9 6 0.02 -0.06 0.01 0.02 -0.07 0.01 -0.04 0.07 0.03 10 6 -0.01 0.06 0.02 0.01 0.01 -0.07 -0.02 0.01 -0.01 11 8 -0.07 0.17 0.03 0.01 0.03 -0.06 -0.01 -0.03 -0.02 12 6 -0.03 0.03 -0.02 0.01 0.00 0.05 -0.02 -0.01 0.00 13 6 -0.19 -0.10 0.05 -0.02 -0.02 0.03 0.01 0.01 0.01 14 1 -0.14 -0.24 -0.01 -0.01 -0.08 0.55 -0.00 0.02 0.18 15 1 -0.25 -0.01 0.10 -0.38 -0.26 -0.25 -0.09 -0.07 -0.08 16 1 -0.29 -0.14 0.09 0.33 0.27 -0.20 0.15 0.09 -0.07 17 1 0.03 -0.05 -0.07 0.09 0.07 0.13 -0.01 0.00 0.02 18 1 0.05 0.08 -0.05 -0.05 -0.09 0.11 -0.04 -0.03 0.02 19 8 0.02 0.04 0.01 0.04 0.05 -0.07 -0.00 -0.02 -0.02 20 8 -0.07 -0.07 0.01 -0.02 0.02 -0.05 0.06 -0.00 -0.00 21 1 0.34 -0.03 0.19 -0.05 0.00 -0.03 0.09 0.00 0.06 22 1 0.34 -0.04 -0.21 -0.05 0.03 0.02 0.08 -0.08 -0.07 10 11 12 A A A Frequencies -- 247.1451 271.2362 296.7150 Red. masses -- 2.2036 3.8618 5.0984 Frc consts -- 0.0793 0.1674 0.2645 IR Inten -- 2.6075 2.7330 2.8767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.01 0.17 -0.02 -0.00 0.14 0.02 0.00 2 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.03 -0.01 3 1 0.22 -0.02 0.00 -0.45 0.04 -0.01 -0.25 0.05 -0.01 4 1 -0.10 -0.16 -0.09 0.17 0.32 0.12 0.10 0.23 0.05 5 1 -0.08 0.17 0.07 0.12 -0.35 -0.12 0.07 -0.19 -0.05 6 8 -0.04 0.00 -0.03 0.05 0.00 -0.03 0.03 0.01 0.01 7 6 -0.03 -0.02 0.06 -0.00 -0.08 0.02 0.07 0.06 0.07 8 6 -0.02 -0.09 0.20 -0.04 -0.06 0.13 -0.04 0.11 0.14 9 6 0.01 -0.04 -0.05 -0.14 0.34 0.07 0.03 -0.11 -0.12 10 6 0.01 0.02 -0.06 -0.07 0.09 -0.01 -0.07 -0.09 -0.09 11 8 0.07 0.07 -0.00 -0.01 -0.03 -0.02 -0.04 -0.09 -0.06 12 6 0.09 0.01 0.04 0.00 -0.05 -0.02 -0.11 0.02 0.08 13 6 0.06 -0.02 -0.01 0.10 0.01 -0.00 -0.14 0.02 0.01 14 1 0.07 -0.00 -0.53 0.06 0.13 -0.02 -0.12 -0.03 -0.25 15 1 0.40 0.18 0.22 0.18 0.01 0.01 0.00 0.09 0.10 16 1 -0.32 -0.23 0.18 0.15 -0.02 0.01 -0.38 -0.04 0.09 17 1 0.12 0.02 0.06 -0.01 -0.05 -0.01 -0.07 0.12 0.17 18 1 0.11 -0.02 0.05 -0.02 -0.05 -0.02 -0.21 -0.08 0.15 19 8 -0.04 0.01 -0.03 -0.05 -0.10 -0.03 -0.20 -0.02 -0.03 20 8 -0.05 0.02 -0.05 -0.04 -0.05 -0.05 0.31 0.04 0.01 21 1 -0.06 0.00 -0.03 0.26 -0.02 0.12 0.24 0.05 0.12 22 1 -0.07 -0.01 0.01 0.25 -0.05 -0.13 0.23 -0.02 -0.12 13 14 15 A A A Frequencies -- 329.4918 375.8808 414.5145 Red. masses -- 3.0128 3.4693 3.7336 Frc consts -- 0.1927 0.2888 0.3780 IR Inten -- 13.5052 4.8424 1.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.13 0.09 -0.08 0.07 -0.02 -0.14 2 6 0.00 -0.01 0.00 -0.01 0.19 -0.03 0.03 0.17 -0.03 3 1 -0.02 -0.01 -0.00 0.20 0.10 0.18 -0.11 0.07 0.30 4 1 0.01 0.00 0.00 -0.05 0.15 -0.08 0.10 0.48 -0.04 5 1 0.00 -0.03 0.00 -0.03 0.51 -0.04 0.06 0.30 -0.09 6 8 -0.00 -0.00 -0.00 0.14 -0.06 0.16 -0.14 -0.12 0.14 7 6 -0.01 -0.00 -0.03 0.10 -0.08 0.03 -0.09 -0.04 0.00 8 6 -0.00 0.02 -0.08 0.08 -0.15 -0.02 -0.09 0.07 -0.03 9 6 -0.03 0.04 0.10 -0.00 0.11 -0.01 -0.04 -0.13 0.05 10 6 0.01 0.00 -0.04 -0.02 0.01 -0.01 -0.03 0.01 0.01 11 8 -0.03 -0.08 -0.09 -0.01 -0.06 -0.03 -0.06 0.12 0.02 12 6 -0.06 -0.02 0.22 -0.05 -0.00 0.02 0.03 -0.08 -0.00 13 6 -0.06 0.01 0.03 -0.04 0.02 0.00 0.13 -0.04 -0.00 14 1 -0.05 0.02 -0.34 -0.04 0.01 -0.03 0.07 0.15 0.01 15 1 0.22 0.04 0.11 -0.03 0.02 0.01 0.25 -0.06 -0.00 16 1 -0.36 -0.03 0.11 -0.08 0.01 0.01 0.24 -0.06 -0.01 17 1 0.04 0.20 0.43 -0.05 0.03 0.05 0.06 -0.09 -0.00 18 1 -0.24 -0.29 0.38 -0.10 -0.03 0.04 0.08 -0.07 -0.01 19 8 0.20 0.08 -0.12 -0.05 -0.04 -0.00 0.06 0.04 -0.03 20 8 -0.04 -0.01 0.01 0.04 -0.05 -0.04 0.07 -0.06 -0.03 21 1 0.02 -0.01 0.02 -0.32 0.02 -0.31 0.20 0.11 -0.01 22 1 0.02 -0.02 -0.01 -0.29 0.32 0.13 0.16 -0.08 -0.27 16 17 18 A A A Frequencies -- 448.8737 576.1845 596.9985 Red. masses -- 3.4806 7.5092 7.3890 Frc consts -- 0.4132 1.4688 1.5516 IR Inten -- 2.9161 2.7547 27.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.09 -0.00 0.08 0.06 0.02 -0.23 -0.16 2 6 0.02 0.06 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 0.01 3 1 -0.07 -0.00 0.20 0.02 0.06 -0.14 -0.01 -0.17 0.39 4 1 0.06 0.25 -0.02 -0.02 -0.09 0.01 0.00 0.22 -0.08 5 1 0.04 0.14 -0.05 -0.01 -0.07 0.02 -0.02 0.20 0.00 6 8 -0.11 -0.08 0.04 0.01 0.04 0.02 0.22 -0.12 0.02 7 6 -0.07 -0.04 0.02 -0.02 -0.00 -0.10 0.17 0.02 -0.01 8 6 -0.02 0.06 0.05 -0.05 -0.02 -0.13 0.04 0.37 0.11 9 6 0.01 0.08 -0.05 -0.12 -0.13 0.55 0.13 -0.07 0.14 10 6 0.09 -0.04 0.02 -0.04 -0.01 -0.13 0.04 -0.01 -0.06 11 8 0.17 -0.14 0.02 0.12 0.00 -0.12 -0.04 0.04 -0.10 12 6 0.08 0.17 -0.02 0.22 0.15 -0.03 -0.04 -0.03 -0.00 13 6 -0.15 0.04 -0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 14 1 -0.03 -0.37 0.01 0.13 -0.38 -0.02 -0.02 0.09 -0.00 15 1 -0.44 0.10 -0.02 -0.25 0.09 0.01 0.08 0.00 0.03 16 1 -0.37 0.11 -0.00 -0.21 0.03 0.02 0.06 -0.05 0.02 17 1 -0.01 0.12 -0.09 0.20 0.14 -0.04 0.06 0.05 0.09 18 1 0.06 0.24 -0.05 0.14 0.15 -0.02 -0.11 -0.13 0.06 19 8 0.05 0.00 0.04 -0.20 -0.04 -0.07 -0.15 -0.03 0.02 20 8 -0.07 -0.02 -0.03 0.08 -0.07 0.01 -0.29 0.11 0.03 21 1 0.15 0.03 0.02 -0.05 0.05 0.01 -0.05 -0.28 -0.25 22 1 0.12 -0.13 -0.19 -0.03 0.09 0.10 -0.07 -0.04 -0.04 19 20 21 A A A Frequencies -- 634.8314 738.2596 749.9178 Red. masses -- 6.6579 11.4042 8.8966 Frc consts -- 1.5809 3.6621 2.9478 IR Inten -- 5.0313 19.1048 16.7311 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.12 -0.02 0.04 0.03 -0.01 0.05 0.04 2 6 -0.01 0.04 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.00 3 1 0.04 0.14 -0.29 0.02 0.06 -0.11 0.02 0.07 -0.13 4 1 -0.07 -0.15 -0.04 0.01 -0.07 0.03 0.00 -0.07 0.03 5 1 -0.06 -0.13 0.09 0.03 -0.02 -0.04 0.02 -0.04 -0.02 6 8 0.20 0.04 0.00 -0.02 0.04 -0.17 -0.06 -0.01 0.01 7 6 -0.04 -0.22 -0.08 -0.05 -0.31 0.77 -0.01 -0.02 -0.10 8 6 -0.25 0.34 0.12 0.05 0.15 -0.31 0.02 0.07 0.06 9 6 -0.09 -0.08 -0.12 0.05 -0.03 0.07 0.14 -0.23 -0.05 10 6 -0.03 -0.07 0.02 0.03 0.06 0.01 -0.12 0.67 0.15 11 8 0.02 -0.00 0.09 -0.00 -0.00 -0.05 0.04 -0.15 -0.11 12 6 0.04 0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.04 13 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 14 1 0.03 -0.07 -0.00 -0.01 0.02 0.02 0.00 -0.03 0.04 15 1 -0.03 -0.02 -0.03 -0.01 0.05 0.04 -0.13 0.16 0.09 16 1 -0.03 0.04 -0.02 0.03 -0.06 0.03 0.01 -0.12 0.07 17 1 -0.04 -0.07 -0.09 0.04 0.09 0.08 0.04 0.25 0.18 18 1 0.11 0.13 -0.06 -0.05 -0.12 0.05 -0.13 -0.27 0.12 19 8 0.09 0.05 -0.03 -0.02 -0.03 0.04 0.03 -0.21 0.04 20 8 -0.03 -0.25 -0.09 -0.00 0.05 -0.23 -0.01 -0.07 0.00 21 1 -0.21 -0.03 -0.13 0.04 0.04 0.10 0.03 0.05 0.09 22 1 -0.15 0.33 0.35 0.04 -0.03 -0.06 0.03 0.01 -0.01 22 23 24 A A A Frequencies -- 756.9254 808.6414 820.9700 Red. masses -- 3.5835 1.2018 1.3490 Frc consts -- 1.2097 0.4630 0.5357 IR Inten -- 7.0861 8.8731 1.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.08 -0.06 0.02 0.02 0.05 0.02 0.02 2 6 -0.00 0.05 -0.01 -0.03 0.02 -0.00 0.03 0.02 -0.01 3 1 0.05 0.13 -0.24 0.15 0.03 -0.06 -0.13 0.06 -0.08 4 1 0.03 -0.14 0.09 0.12 -0.22 0.29 -0.12 0.16 -0.27 5 1 0.05 -0.05 -0.07 0.16 0.14 -0.28 -0.15 -0.19 0.27 6 8 -0.11 -0.02 0.00 -0.00 -0.01 -0.00 -0.06 -0.02 -0.01 7 6 -0.03 -0.07 -0.09 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 8 6 0.09 0.05 0.05 0.03 0.02 0.01 0.05 0.01 0.01 9 6 0.12 0.09 0.02 0.03 0.00 0.02 0.06 0.01 0.02 10 6 0.18 -0.11 0.00 0.01 0.02 -0.02 0.04 0.02 -0.02 11 8 -0.02 0.08 -0.15 0.02 -0.00 0.01 0.03 0.01 -0.02 12 6 -0.05 -0.03 -0.06 -0.03 -0.03 0.05 -0.04 -0.04 0.05 13 6 -0.02 -0.00 -0.01 -0.02 0.00 0.02 -0.03 0.01 0.03 14 1 -0.06 0.13 0.09 -0.04 0.09 -0.10 -0.07 0.14 -0.12 15 1 -0.02 0.17 0.14 0.15 -0.22 -0.12 0.19 -0.25 -0.14 16 1 0.17 -0.24 0.10 -0.10 0.23 -0.10 -0.10 0.27 -0.11 17 1 0.12 0.32 0.27 0.02 -0.28 -0.16 0.07 -0.31 -0.16 18 1 -0.15 -0.44 0.18 -0.03 0.27 -0.12 -0.07 0.27 -0.12 19 8 -0.06 0.00 0.15 -0.02 -0.00 -0.02 -0.02 -0.01 0.01 20 8 -0.02 -0.12 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 21 1 0.08 0.09 0.22 0.16 -0.08 0.36 -0.13 0.12 -0.27 22 1 0.09 -0.00 -0.07 0.19 0.06 -0.33 -0.15 -0.09 0.31 25 26 27 A A A Frequencies -- 872.2730 922.0384 977.4361 Red. masses -- 2.9428 2.7582 2.9089 Frc consts -- 1.3192 1.3816 1.6374 IR Inten -- 9.7813 16.9650 4.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.01 -0.11 0.00 -0.11 0.08 2 6 0.00 0.02 -0.00 -0.03 -0.16 0.06 0.01 0.14 -0.07 3 1 -0.01 0.03 -0.06 -0.01 -0.34 0.57 0.06 0.26 -0.43 4 1 -0.01 -0.00 -0.02 0.07 0.10 0.12 -0.03 -0.09 -0.05 5 1 -0.01 -0.03 0.02 -0.00 0.18 -0.01 0.05 -0.05 -0.11 6 8 -0.02 -0.02 -0.00 0.05 0.15 0.04 0.07 -0.07 -0.01 7 6 0.01 -0.00 -0.01 -0.11 -0.01 -0.00 -0.00 0.05 0.02 8 6 0.03 0.01 -0.00 -0.07 -0.02 -0.01 -0.13 -0.05 -0.02 9 6 0.02 -0.01 0.07 -0.05 -0.01 -0.00 -0.13 -0.03 -0.03 10 6 0.00 0.02 -0.09 0.08 0.02 0.03 0.02 -0.01 0.06 11 8 0.18 0.01 0.18 0.08 0.03 -0.09 0.05 0.02 -0.10 12 6 -0.10 -0.12 -0.04 -0.01 -0.07 -0.01 0.09 -0.07 -0.02 13 6 -0.14 0.06 -0.04 -0.09 0.04 0.02 -0.12 0.07 0.02 14 1 -0.28 0.51 0.18 -0.17 0.33 -0.03 -0.21 0.39 -0.02 15 1 -0.02 0.28 0.17 0.14 -0.07 -0.02 0.12 -0.01 0.00 16 1 0.30 -0.27 0.07 0.03 0.11 -0.04 0.03 0.13 -0.04 17 1 -0.17 0.03 0.07 0.23 -0.10 -0.00 0.36 -0.10 0.01 18 1 0.25 -0.31 0.02 -0.02 -0.06 -0.02 0.09 -0.11 -0.00 19 8 -0.03 0.02 -0.12 0.01 -0.02 0.08 0.04 -0.01 0.09 20 8 -0.01 -0.00 -0.00 0.05 -0.04 -0.02 0.01 0.07 0.03 21 1 0.00 0.01 0.01 -0.01 0.11 -0.16 -0.03 -0.33 0.11 22 1 -0.00 -0.03 0.02 0.00 0.23 -0.13 -0.02 -0.18 0.11 28 29 30 A A A Frequencies -- 1045.7691 1087.6820 1128.1247 Red. masses -- 4.1171 5.7229 1.9483 Frc consts -- 2.6529 3.9891 1.4609 IR Inten -- 91.5254 61.3622 34.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.04 -0.06 -0.33 0.12 -0.00 0.01 0.08 2 6 0.01 -0.07 0.07 0.01 0.07 -0.18 0.00 -0.02 -0.06 3 1 -0.04 -0.09 0.14 -0.02 -0.00 0.02 -0.02 -0.10 0.17 4 1 -0.00 -0.01 0.05 0.02 0.27 -0.25 0.04 0.17 -0.07 5 1 -0.04 -0.07 0.14 0.03 0.27 -0.25 -0.01 0.17 -0.07 6 8 -0.06 -0.07 -0.03 -0.00 0.30 0.09 -0.01 -0.01 -0.02 7 6 0.10 -0.02 -0.00 -0.11 -0.05 -0.02 0.02 -0.00 -0.00 8 6 0.07 0.02 0.02 0.11 0.04 0.02 0.00 0.00 0.00 9 6 0.04 0.02 -0.02 0.13 0.04 0.01 -0.00 0.00 -0.00 10 6 -0.09 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.00 0.00 11 8 -0.18 -0.06 0.01 -0.13 -0.04 0.05 -0.02 -0.05 -0.01 12 6 0.32 -0.10 0.02 0.14 -0.05 0.03 0.03 0.19 0.03 13 6 -0.13 0.14 0.00 -0.03 0.07 -0.01 -0.06 -0.16 -0.02 14 1 -0.18 0.33 0.05 -0.01 0.00 0.04 -0.23 0.44 0.04 15 1 -0.07 0.23 0.08 -0.12 0.16 0.04 0.41 -0.17 0.06 16 1 -0.02 0.15 -0.01 -0.06 0.05 0.01 0.45 -0.23 -0.07 17 1 0.27 -0.18 -0.05 -0.05 -0.11 -0.04 0.05 0.14 -0.01 18 1 0.45 -0.15 0.02 0.20 -0.04 0.00 0.14 0.18 0.03 19 8 0.00 0.01 -0.03 -0.03 0.00 -0.05 0.00 -0.00 -0.00 20 8 -0.03 -0.00 -0.00 0.03 -0.11 -0.04 -0.00 0.00 0.00 21 1 0.04 0.27 -0.04 -0.00 -0.15 0.18 0.00 0.06 0.07 22 1 0.04 0.14 -0.10 -0.09 -0.38 0.19 0.01 0.04 0.06 31 32 33 A A A Frequencies -- 1128.5980 1180.2788 1209.5059 Red. masses -- 2.0933 1.9146 1.7563 Frc consts -- 1.5709 1.5715 1.5138 IR Inten -- 43.4654 55.9087 4.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.19 0.17 0.01 -0.01 -0.03 0.01 0.00 2 6 -0.01 -0.06 -0.15 -0.11 0.01 0.01 0.03 -0.00 -0.00 3 1 -0.01 -0.26 0.44 0.23 -0.00 -0.03 -0.05 -0.00 0.01 4 1 0.12 0.41 -0.13 0.08 -0.21 0.36 -0.02 0.04 -0.07 5 1 -0.02 0.45 -0.19 0.11 0.13 -0.30 -0.03 -0.03 0.07 6 8 -0.01 -0.08 -0.06 -0.00 -0.05 -0.01 0.02 -0.01 -0.00 7 6 0.02 0.02 -0.00 -0.16 0.03 0.01 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.03 -0.01 -0.00 9 6 -0.01 -0.01 -0.00 0.05 0.02 0.01 -0.02 -0.01 -0.01 10 6 -0.01 -0.00 0.01 0.03 0.01 -0.02 0.04 0.02 -0.01 11 8 0.03 0.02 -0.00 -0.04 -0.02 0.01 0.00 0.01 -0.08 12 6 -0.02 -0.07 -0.02 0.02 0.00 0.04 -0.02 -0.03 0.18 13 6 0.03 0.06 0.01 -0.00 -0.00 -0.02 0.01 0.02 -0.13 14 1 0.09 -0.18 -0.02 -0.01 0.02 0.05 0.02 -0.07 0.25 15 1 -0.16 0.05 -0.03 -0.02 0.07 0.03 -0.20 0.38 0.13 16 1 -0.18 0.10 0.03 0.05 -0.07 0.01 0.13 -0.39 0.09 17 1 0.00 -0.04 0.01 -0.09 -0.06 -0.04 -0.28 -0.37 -0.15 18 1 -0.07 -0.08 -0.01 0.09 0.07 -0.01 0.24 0.39 -0.08 19 8 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.04 20 8 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 0.00 0.00 21 1 -0.02 0.06 0.13 -0.18 -0.43 -0.36 0.03 0.04 0.08 22 1 0.04 0.17 0.17 -0.07 0.27 0.32 0.02 -0.04 -0.08 34 35 36 A A A Frequencies -- 1259.8271 1278.7984 1342.2088 Red. masses -- 3.3539 5.5029 1.1384 Frc consts -- 3.1363 5.3021 1.2083 IR Inten -- 221.8606 1049.5295 45.8892 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 -0.00 0.03 -0.02 0.01 0.00 0.01 -0.00 2 6 -0.12 0.02 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.00 3 1 0.23 0.01 -0.05 0.05 0.00 -0.01 0.02 -0.01 0.01 4 1 0.05 -0.16 0.30 0.01 -0.03 0.06 0.01 -0.02 0.05 5 1 0.15 0.14 -0.38 0.04 0.05 -0.10 0.01 0.02 -0.04 6 8 -0.15 0.11 0.02 -0.03 0.01 -0.00 0.02 -0.01 -0.00 7 6 0.30 -0.07 -0.01 0.16 -0.02 -0.00 -0.01 0.00 0.00 8 6 -0.02 0.01 -0.00 -0.17 -0.04 -0.03 0.00 0.00 0.00 9 6 -0.06 -0.02 -0.01 -0.13 -0.04 -0.01 0.00 0.00 -0.00 10 6 -0.10 -0.04 0.06 0.44 0.17 -0.20 -0.02 -0.01 0.01 11 8 0.07 0.03 -0.05 -0.15 -0.05 0.11 0.02 0.01 -0.06 12 6 -0.04 -0.01 0.02 0.08 -0.03 -0.00 -0.02 -0.00 -0.01 13 6 0.01 0.01 -0.03 -0.00 -0.01 0.04 0.00 -0.00 0.07 14 1 0.01 -0.03 0.05 -0.02 0.04 -0.06 0.01 -0.01 -0.08 15 1 -0.04 0.07 0.01 0.03 -0.06 0.00 0.07 -0.18 -0.06 16 1 0.02 -0.09 0.03 -0.06 0.16 -0.05 -0.08 0.16 -0.01 17 1 0.13 -0.07 -0.00 -0.63 0.09 -0.02 -0.58 0.16 0.02 18 1 0.00 0.08 -0.03 -0.19 -0.11 0.07 0.68 -0.14 -0.01 19 8 0.02 0.00 0.01 -0.04 -0.02 0.03 0.00 -0.00 0.01 20 8 -0.03 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 21 1 0.02 0.39 -0.30 0.02 0.26 -0.08 0.02 0.14 -0.02 22 1 -0.14 0.05 0.37 -0.02 0.07 0.08 -0.02 -0.19 0.03 37 38 39 A A A Frequencies -- 1344.0567 1419.2326 1423.1448 Red. masses -- 1.1992 1.2829 1.2890 Frc consts -- 1.2763 1.5225 1.5381 IR Inten -- 63.9516 6.3052 32.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.00 -0.03 0.02 -0.01 -0.09 0.04 2 6 0.06 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.02 0.08 3 1 -0.06 0.02 -0.03 -0.00 0.04 -0.11 -0.01 0.14 -0.35 4 1 -0.04 0.09 -0.18 -0.04 0.04 -0.06 -0.13 0.15 -0.18 5 1 -0.02 -0.07 0.12 0.05 0.05 -0.06 0.16 0.17 -0.19 6 8 -0.07 0.03 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.02 7 6 0.06 -0.02 -0.00 -0.01 0.00 -0.00 -0.06 0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 9 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 10 6 -0.01 -0.00 0.01 0.06 0.02 -0.01 -0.02 -0.01 0.01 11 8 0.01 0.00 -0.02 -0.03 -0.03 0.02 0.01 0.01 -0.01 12 6 -0.01 -0.00 -0.00 -0.09 0.04 0.00 0.03 -0.01 -0.00 13 6 0.00 -0.00 0.02 -0.02 0.08 0.01 0.01 -0.03 -0.00 14 1 0.00 -0.00 -0.02 0.12 -0.36 -0.03 -0.04 0.14 0.01 15 1 0.02 -0.05 -0.02 0.16 -0.19 -0.16 -0.07 0.07 0.06 16 1 -0.02 0.04 -0.00 0.16 -0.22 0.13 -0.07 0.08 -0.05 17 1 -0.16 0.04 0.01 0.52 -0.15 -0.02 -0.15 0.05 0.01 18 1 0.18 -0.04 -0.01 0.48 -0.15 0.03 -0.14 0.05 -0.01 19 8 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 -0.06 -0.55 0.09 0.00 0.20 -0.06 0.00 0.56 -0.17 22 1 0.06 0.73 -0.11 0.04 0.16 -0.06 0.11 0.44 -0.16 40 41 42 A A A Frequencies -- 1443.9381 1445.6513 1516.1031 Red. masses -- 1.3026 1.3034 1.0511 Frc consts -- 1.6002 1.6049 1.4235 IR Inten -- 4.9427 20.5527 11.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.01 -0.07 0.04 0.00 -0.00 0.00 2 6 0.00 0.02 -0.02 0.01 0.11 -0.08 0.00 -0.00 -0.00 3 1 0.00 -0.03 0.11 0.01 -0.10 0.47 -0.06 0.01 -0.01 4 1 0.02 -0.09 0.05 0.06 -0.42 0.19 0.00 -0.04 0.01 5 1 -0.03 -0.10 0.04 -0.13 -0.44 0.18 -0.01 0.04 0.01 6 8 0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 10 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 11 8 -0.02 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 12 6 -0.07 0.04 0.00 0.02 -0.01 -0.00 0.01 -0.03 -0.02 13 6 0.10 -0.08 -0.01 -0.02 0.01 0.00 0.01 0.02 -0.04 14 1 -0.07 0.46 0.06 0.01 -0.08 -0.01 -0.03 0.05 0.60 15 1 -0.40 0.20 0.11 0.08 -0.04 -0.02 0.35 -0.17 -0.10 16 1 -0.42 0.21 -0.07 0.08 -0.04 0.01 -0.49 -0.16 0.16 17 1 0.36 -0.07 0.00 -0.08 0.02 0.00 0.03 0.25 0.21 18 1 0.35 -0.07 0.01 -0.08 0.02 -0.00 0.03 0.21 -0.15 19 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 21 1 0.00 0.05 -0.01 0.01 0.35 -0.08 -0.01 -0.00 -0.01 22 1 0.01 0.05 -0.01 0.07 0.32 -0.08 0.01 -0.00 -0.01 43 44 45 A A A Frequencies -- 1517.4618 1518.9385 1524.6699 Red. masses -- 1.0407 1.0770 1.0562 Frc consts -- 1.4120 1.4640 1.4466 IR Inten -- 3.4926 5.1928 3.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.04 2 6 -0.05 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 3 1 0.70 -0.06 0.01 0.06 -0.00 -0.00 0.03 0.07 -0.25 4 1 0.06 0.50 -0.04 0.01 0.04 -0.00 0.33 0.16 0.40 5 1 0.04 -0.49 -0.04 0.00 -0.04 0.00 -0.31 0.18 0.38 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 11 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.08 -0.02 0.08 -0.35 0.00 -0.00 -0.01 15 1 0.05 -0.01 -0.00 -0.30 -0.07 -0.11 -0.01 0.01 0.00 16 1 -0.06 -0.00 0.01 0.20 -0.11 0.04 0.01 0.01 -0.00 17 1 -0.01 -0.01 -0.02 0.13 0.40 0.41 -0.00 -0.01 -0.01 18 1 -0.01 -0.02 0.01 0.11 0.50 -0.31 -0.00 -0.01 0.01 19 8 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 20 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.25 -0.02 -0.34 22 1 0.02 -0.01 -0.06 0.00 -0.00 -0.01 0.25 -0.07 -0.33 46 47 48 A A A Frequencies -- 1535.9998 1539.8455 1795.2352 Red. masses -- 1.0587 1.0865 11.7827 Frc consts -- 1.4717 1.5179 22.3737 IR Inten -- 8.0504 8.2364 239.9431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.06 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 3 1 0.00 0.00 -0.00 0.05 0.05 -0.21 0.00 -0.00 0.00 4 1 0.00 0.00 0.00 0.24 0.14 0.29 -0.00 0.00 -0.01 5 1 -0.00 0.00 0.00 -0.23 0.12 0.29 0.00 -0.00 -0.01 6 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.03 -0.01 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 9 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.32 -0.05 0.71 11 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.07 12 6 -0.03 -0.03 -0.01 0.00 -0.00 -0.00 0.03 0.01 0.02 13 6 -0.03 -0.04 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 14 1 0.07 -0.32 0.12 -0.00 0.00 0.00 -0.02 0.07 -0.04 15 1 0.34 0.39 0.41 -0.00 -0.01 -0.01 -0.06 0.04 0.03 16 1 0.13 0.46 -0.31 -0.00 -0.01 0.00 0.04 0.00 -0.01 17 1 0.13 0.13 0.16 -0.00 0.00 0.00 -0.19 -0.11 -0.12 18 1 0.13 0.14 -0.12 -0.00 0.00 -0.00 -0.13 -0.08 0.12 19 8 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.22 0.03 -0.46 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 21 1 0.00 0.00 0.00 0.36 0.16 0.40 0.00 -0.00 0.01 22 1 -0.00 0.00 0.00 -0.32 0.25 0.39 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1814.3662 2322.9792 3060.7138 Red. masses -- 12.9618 11.9977 1.0355 Frc consts -- 25.1401 38.1451 5.7156 IR Inten -- 351.2371 2.5569 10.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.03 3 1 -0.00 0.02 -0.04 -0.00 -0.00 0.00 0.04 0.60 0.22 4 1 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.46 -0.12 -0.31 5 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.43 -0.04 -0.30 6 8 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.13 0.76 0.28 0.08 0.01 0.01 -0.00 0.00 0.00 8 6 -0.00 -0.02 -0.01 -0.67 -0.18 -0.10 -0.00 0.00 -0.00 9 6 -0.03 -0.01 -0.00 0.68 0.18 0.10 0.00 0.00 -0.00 10 6 0.02 0.00 0.04 -0.09 -0.02 -0.02 -0.00 -0.00 0.00 11 8 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 8 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 20 8 -0.10 -0.50 -0.19 0.00 0.01 0.00 0.00 -0.00 -0.00 21 1 0.06 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.02 0.11 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3063.5243 3084.9268 3099.3101 Red. masses -- 1.0360 1.0613 1.0593 Frc consts -- 5.7287 5.9510 5.9949 IR Inten -- 14.3572 18.3096 21.0494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.06 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.10 -0.04 -0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 0.04 -0.01 -0.02 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 6 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 13 6 -0.04 0.03 0.01 0.00 -0.00 0.00 0.01 0.01 0.00 14 1 0.63 0.20 0.02 -0.00 -0.00 -0.00 -0.14 -0.05 -0.00 15 1 -0.09 -0.29 0.37 0.00 0.00 -0.00 -0.01 -0.05 0.07 16 1 -0.10 -0.27 -0.49 -0.00 -0.00 -0.00 -0.01 -0.05 -0.09 17 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.10 0.41 -0.51 18 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.33 0.64 19 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.42 0.10 0.28 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.69 0.02 0.47 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3126.7576 3132.1842 3133.8219 Red. masses -- 1.1045 1.1005 1.1010 Frc consts -- 6.3622 6.3614 6.3708 IR Inten -- 4.8270 23.7653 20.1348 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.02 2 6 -0.05 0.04 0.03 0.00 0.00 0.00 -0.04 -0.05 -0.05 3 1 -0.04 -0.42 -0.15 -0.00 -0.01 -0.01 0.04 0.58 0.20 4 1 0.53 -0.13 -0.36 0.00 -0.00 -0.00 -0.11 0.01 0.06 5 1 0.13 0.02 0.11 -0.01 -0.00 -0.01 0.51 0.04 0.36 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.06 -0.05 -0.04 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.64 0.19 0.01 0.02 0.00 0.00 15 1 -0.00 -0.00 0.00 0.01 0.07 -0.11 -0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.10 0.33 0.59 0.00 0.01 0.02 17 1 -0.00 -0.00 0.00 0.04 0.17 -0.20 0.00 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 19 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.37 0.09 0.26 0.01 -0.00 -0.01 -0.35 0.09 0.25 22 1 -0.28 -0.01 -0.21 0.00 0.00 0.00 -0.09 -0.00 -0.07 58 59 60 A A A Frequencies -- 3141.5402 3151.0205 3163.1641 Red. masses -- 1.1049 1.1067 1.1090 Frc consts -- 6.4246 6.4741 6.5379 IR Inten -- 3.3178 39.8614 23.7410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.01 0.01 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.39 -0.10 -0.27 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.00 0.44 0.04 0.32 0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.06 0.00 0.00 0.00 0.00 0.01 -0.08 13 6 0.03 0.03 -0.06 0.00 0.00 0.00 0.01 0.01 -0.06 14 1 -0.26 -0.08 -0.02 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 15 1 -0.12 -0.44 0.55 0.00 0.00 -0.00 -0.08 -0.31 0.37 16 1 0.05 0.14 0.22 -0.00 -0.00 -0.00 0.06 0.18 0.31 17 1 0.06 0.24 -0.28 0.00 0.00 -0.00 -0.08 -0.38 0.45 18 1 -0.05 -0.21 -0.39 -0.00 -0.00 -0.00 0.06 0.25 0.45 19 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.46 -0.11 -0.32 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.30 0.00 0.22 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1023.049563 4944.329385 5375.261194 X 0.999681 -0.024062 -0.007691 Y 0.023891 0.999481 -0.021618 Z 0.008207 0.021427 0.999737 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08466 0.01752 0.01611 Rotational constants (GHZ): 1.76408 0.36501 0.33575 Zero-point vibrational energy 452995.7 (Joules/Mol) 108.26858 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.19 55.18 72.15 112.15 126.44 (Kelvin) 140.21 159.37 306.23 321.81 355.59 390.25 426.91 474.07 540.81 596.39 645.83 829.00 858.95 913.38 1062.19 1078.96 1089.05 1163.45 1181.19 1255.01 1326.61 1406.31 1504.63 1564.93 1623.12 1623.80 1698.16 1740.21 1812.61 1839.91 1931.14 1933.80 2041.96 2047.59 2077.50 2079.97 2181.33 2183.29 2185.41 2193.66 2209.96 2215.49 2582.94 2610.47 3342.25 4403.68 4407.73 4438.52 4459.22 4498.71 4506.51 4508.87 4519.98 4533.62 4551.09 Zero-point correction= 0.172537 (Hartree/Particle) Thermal correction to Energy= 0.185967 Thermal correction to Enthalpy= 0.186911 Thermal correction to Gibbs Free Energy= 0.129625 Sum of electronic and zero-point Energies= -611.532941 Sum of electronic and thermal Energies= -611.519511 Sum of electronic and thermal Enthalpies= -611.518567 Sum of electronic and thermal Free Energies= -611.575854 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.696 45.403 120.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.675 Vibrational 114.919 39.441 47.594 Vibration 1 0.593 1.986 6.821 Vibration 2 0.594 1.982 5.343 Vibration 3 0.595 1.978 4.812 Vibration 4 0.599 1.964 3.942 Vibration 5 0.601 1.958 3.707 Vibration 6 0.603 1.951 3.505 Vibration 7 0.607 1.941 3.255 Vibration 8 0.644 1.821 2.019 Vibration 9 0.649 1.805 1.929 Vibration 10 0.661 1.768 1.751 Vibration 11 0.675 1.726 1.588 Vibration 12 0.690 1.680 1.435 Vibration 13 0.712 1.617 1.263 Vibration 14 0.747 1.521 1.056 Vibration 15 0.778 1.439 0.911 Vibration 16 0.808 1.363 0.799 Vibration 17 0.933 1.083 0.492 Vibration 18 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.238167D-59 -59.623119 -137.287304 Total V=0 0.547401D+20 19.738306 45.449129 Vib (Bot) 0.146381D-73 -73.834515 -170.010254 Vib (Bot) 1 0.113803D+02 1.056153 2.431883 Vib (Bot) 2 0.539593D+01 0.732066 1.685644 Vib (Bot) 3 0.412220D+01 0.615129 1.416387 Vib (Bot) 4 0.264296D+01 0.422091 0.971899 Vib (Bot) 5 0.234038D+01 0.369286 0.850312 Vib (Bot) 6 0.210701D+01 0.323666 0.745269 Vib (Bot) 7 0.184868D+01 0.266863 0.614474 Vib (Bot) 8 0.932090D+00 -0.030542 -0.070326 Vib (Bot) 9 0.882985D+00 -0.054047 -0.124447 Vib (Bot) 10 0.790767D+00 -0.101951 -0.234752 Vib (Bot) 11 0.712070D+00 -0.147477 -0.339579 Vib (Bot) 12 0.642120D+00 -0.192384 -0.442980 Vib (Bot) 13 0.567250D+00 -0.246225 -0.566954 Vib (Bot) 14 0.482398D+00 -0.316594 -0.728985 Vib (Bot) 15 0.425371D+00 -0.371232 -0.854793 Vib (Bot) 16 0.382387D+00 -0.417496 -0.961321 Vib (Bot) 17 0.265477D+00 -0.575973 -1.326227 Vib (Bot) 18 0.250889D+00 -0.600519 -1.382745 Vib (V=0) 0.336441D+06 5.526909 12.726179 Vib (V=0) 1 0.118913D+02 1.075228 2.475805 Vib (V=0) 2 0.591904D+01 0.772251 1.778175 Vib (V=0) 3 0.465241D+01 0.667678 1.537386 Vib (V=0) 4 0.318984D+01 0.503769 1.159971 Vib (V=0) 5 0.289319D+01 0.461377 1.062360 Vib (V=0) 6 0.266552D+01 0.425782 0.980400 Vib (V=0) 7 0.241511D+01 0.382936 0.881743 Vib (V=0) 8 0.155773D+01 0.192492 0.443229 Vib (V=0) 9 0.151472D+01 0.180333 0.415233 Vib (V=0) 10 0.143558D+01 0.157028 0.361570 Vib (V=0) 11 0.137008D+01 0.136747 0.314871 Vib (V=0) 12 0.131383D+01 0.118539 0.272946 Vib (V=0) 13 0.125616D+01 0.099044 0.228057 Vib (V=0) 14 0.119477D+01 0.077285 0.177955 Vib (V=0) 15 0.115646D+01 0.063131 0.145364 Vib (V=0) 16 0.112946D+01 0.052871 0.121740 Vib (V=0) 17 0.106611D+01 0.027801 0.064014 Vib (V=0) 18 0.105942D+01 0.025066 0.057717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871664D+08 7.940349 18.283330 Rotational 0.186658D+07 6.271047 14.439620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002088 0.000003156 0.000001520 2 6 -0.000000866 -0.000000256 0.000000069 3 1 0.000000551 -0.000001627 -0.000000543 4 1 -0.000000663 -0.000001263 -0.000000040 5 1 -0.000000165 0.000000097 -0.000001223 6 8 -0.000004226 -0.000005567 0.000002122 7 6 0.000002719 -0.000002098 -0.000006944 8 6 0.000002823 0.000002363 0.000000297 9 6 -0.000013588 -0.000002547 0.000012888 10 6 0.000007539 0.000021546 -0.000021238 11 8 0.000009056 -0.000000993 -0.000003192 12 6 -0.000013573 -0.000009415 0.000006841 13 6 0.000001444 0.000007014 0.000001948 14 1 0.000000577 -0.000001220 -0.000000838 15 1 -0.000000553 -0.000000898 -0.000000448 16 1 0.000000691 -0.000000884 -0.000000315 17 1 -0.000001562 -0.000001073 0.000000972 18 1 0.000003113 0.000000768 0.000000341 19 8 0.000006662 -0.000010083 0.000002266 20 8 0.000000026 0.000003413 0.000006829 21 1 -0.000000749 0.000001225 0.000000302 22 1 -0.000001345 -0.000001660 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021546 RMS 0.000005757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019379 RMS 0.000003841 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 --- 0.00078 0.00273 0.00275 0.00347 0.00507 Eigenvalues --- 0.01200 0.01990 0.02541 0.03174 0.04221 Eigenvalues --- 0.04541 0.04598 0.04656 0.04688 0.04716 Eigenvalues --- 0.04795 0.05348 0.06067 0.06190 0.09902 Eigenvalues --- 0.09958 0.11109 0.12350 0.12600 0.12708 Eigenvalues --- 0.12901 0.12931 0.13519 0.13560 0.16996 Eigenvalues --- 0.17079 0.17390 0.18100 0.21704 0.22890 Eigenvalues --- 0.23780 0.24108 0.25853 0.27598 0.30075 Eigenvalues --- 0.30095 0.33010 0.33382 0.34002 0.34112 Eigenvalues --- 0.34130 0.34263 0.34294 0.34417 0.34934 Eigenvalues --- 0.35079 0.35637 0.35976 0.36532 0.37600 Eigenvalues --- 0.48275 0.51497 0.87449 0.89640 1.06556 Angle between quadratic step and forces= 77.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037956 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87357 -0.00000 0.00000 -0.00000 -0.00000 2.87357 R2 2.73676 -0.00000 0.00000 0.00001 0.00001 2.73677 R3 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R4 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R5 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 R6 2.06885 0.00000 0.00000 0.00000 0.00000 2.06886 R7 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R8 2.54259 -0.00001 0.00000 -0.00001 -0.00001 2.54257 R9 2.75521 -0.00000 0.00000 0.00000 0.00000 2.75521 R10 2.28418 -0.00001 0.00000 -0.00001 -0.00001 2.28417 R11 2.29129 -0.00000 0.00000 -0.00000 -0.00000 2.29129 R12 2.74347 -0.00002 0.00000 -0.00006 -0.00006 2.74341 R13 2.53774 0.00001 0.00000 0.00003 0.00003 2.53777 R14 2.29176 -0.00001 0.00000 -0.00001 -0.00001 2.29175 R15 2.74965 0.00001 0.00000 0.00005 0.00005 2.74970 R16 2.87311 -0.00000 0.00000 -0.00002 -0.00002 2.87309 R17 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R18 2.06439 -0.00000 0.00000 0.00000 0.00000 2.06439 R19 2.07099 -0.00000 0.00000 -0.00000 -0.00000 2.07099 R20 2.06644 -0.00000 0.00000 -0.00001 -0.00001 2.06643 R21 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 A1 1.93919 -0.00001 0.00000 -0.00004 -0.00004 1.93915 A2 1.94440 0.00000 0.00000 0.00003 0.00003 1.94443 A3 1.95110 0.00000 0.00000 0.00001 0.00001 1.95111 A4 1.81626 0.00000 0.00000 0.00002 0.00002 1.81628 A5 1.91670 -0.00000 0.00000 -0.00002 -0.00002 1.91669 A6 1.89103 -0.00000 0.00000 0.00001 0.00001 1.89103 A7 1.91678 0.00000 0.00000 0.00003 0.00003 1.91680 A8 1.93990 -0.00000 0.00000 -0.00001 -0.00001 1.93989 A9 1.92996 -0.00000 0.00000 -0.00002 -0.00002 1.92994 A10 1.88783 -0.00000 0.00000 0.00000 0.00000 1.88783 A11 1.89294 0.00000 0.00000 0.00000 0.00000 1.89295 A12 1.89526 0.00000 0.00000 -0.00000 -0.00000 1.89525 A13 2.11976 -0.00001 0.00000 -0.00001 -0.00001 2.11975 A14 2.05631 -0.00001 0.00000 -0.00002 -0.00002 2.05629 A15 2.11681 0.00000 0.00000 0.00001 0.00001 2.11683 A16 2.11004 0.00000 0.00000 0.00001 0.00001 2.11005 A17 1.93289 -0.00000 0.00000 -0.00002 -0.00002 1.93287 A18 2.14905 0.00001 0.00000 0.00005 0.00005 2.14909 A19 2.20123 -0.00000 0.00000 -0.00003 -0.00003 2.20120 A20 2.02972 0.00000 0.00000 -0.00001 -0.00001 2.02971 A21 1.94092 -0.00000 0.00000 0.00001 0.00001 1.94094 A22 1.81084 0.00000 0.00000 -0.00001 -0.00001 1.81083 A23 1.89577 -0.00000 0.00000 -0.00003 -0.00003 1.89574 A24 1.95106 -0.00000 0.00000 -0.00001 -0.00001 1.95106 A25 1.94779 0.00000 0.00000 0.00004 0.00004 1.94782 A26 1.91204 -0.00000 0.00000 -0.00001 -0.00001 1.91203 A27 1.91204 0.00000 0.00000 0.00000 0.00000 1.91204 A28 1.93380 0.00000 0.00000 0.00003 0.00003 1.93383 A29 1.93449 -0.00000 0.00000 -0.00002 -0.00002 1.93447 A30 1.88930 -0.00000 0.00000 0.00001 0.00001 1.88931 A31 1.89102 -0.00000 0.00000 -0.00002 -0.00002 1.89100 A32 1.90211 -0.00000 0.00000 0.00000 0.00000 1.90211 A33 3.21635 -0.00000 0.00000 -0.00001 -0.00001 3.21634 A34 3.15872 0.00000 0.00000 0.00000 0.00000 3.15872 A35 3.20354 0.00000 0.00000 0.00003 0.00003 3.20357 A36 3.07187 0.00000 0.00000 0.00008 0.00008 3.07195 D1 3.05094 0.00000 0.00000 -0.00001 -0.00001 3.05093 D2 -1.14388 0.00000 0.00000 0.00000 0.00000 -1.14388 D3 0.96251 0.00000 0.00000 -0.00002 -0.00002 0.96249 D4 1.03442 0.00000 0.00000 -0.00002 -0.00002 1.03440 D5 3.12278 0.00000 0.00000 -0.00001 -0.00001 3.12277 D6 -1.05401 0.00000 0.00000 -0.00003 -0.00003 -1.05404 D7 -1.08421 -0.00000 0.00000 -0.00006 -0.00006 -1.08427 D8 1.00416 -0.00000 0.00000 -0.00005 -0.00005 1.00411 D9 3.11055 -0.00000 0.00000 -0.00007 -0.00007 3.11048 D10 1.57887 -0.00000 0.00000 0.00010 0.00010 1.57897 D11 -2.60990 0.00000 0.00000 0.00012 0.00012 -2.60978 D12 -0.58881 0.00000 0.00000 0.00013 0.00013 -0.58869 D13 0.04482 0.00000 0.00000 -0.00003 -0.00003 0.04479 D14 -3.10365 -0.00000 0.00000 -0.00002 -0.00002 -3.10368 D15 -1.72362 -0.00000 0.00000 -0.00030 -0.00030 -1.72392 D16 1.44599 0.00000 0.00000 -0.00028 -0.00028 1.44571 D17 1.43820 -0.00000 0.00000 -0.00036 -0.00036 1.43784 D18 -1.67537 -0.00000 0.00000 -0.00033 -0.00033 -1.67571 D19 -3.13292 -0.00000 0.00000 0.00001 0.00001 -3.13291 D20 0.01532 -0.00000 0.00000 0.00001 0.00001 0.01533 D21 1.47806 -0.00000 0.00000 -0.00029 -0.00029 1.47777 D22 -2.70512 -0.00000 0.00000 -0.00029 -0.00029 -2.70541 D23 -0.67199 -0.00000 0.00000 -0.00032 -0.00032 -0.67231 D24 3.06226 -0.00000 0.00000 -0.00010 -0.00010 3.06217 D25 -1.13761 0.00000 0.00000 -0.00006 -0.00006 -1.13768 D26 0.97639 0.00000 0.00000 -0.00006 -0.00006 0.97633 D27 1.04727 -0.00000 0.00000 -0.00009 -0.00009 1.04718 D28 3.13058 -0.00000 0.00000 -0.00006 -0.00006 3.13053 D29 -1.03860 -0.00000 0.00000 -0.00005 -0.00005 -1.03865 D30 -1.10097 -0.00000 0.00000 -0.00010 -0.00010 -1.10107 D31 0.98234 -0.00000 0.00000 -0.00007 -0.00007 0.98227 D32 3.09634 -0.00000 0.00000 -0.00006 -0.00006 3.09628 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-3.521226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4482 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3455 -DE/DX = 0.0 ! ! R9 R(7,8) 1.458 -DE/DX = 0.0 ! ! R10 R(7,20) 1.2087 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2125 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4518 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3429 -DE/DX = 0.0 ! ! R14 R(10,19) 1.2127 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5204 -DE/DX = 0.0 ! ! R17 R(12,17) 1.092 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0924 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0959 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1075 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4061 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.7897 -DE/DX = 0.0 ! ! A4 A(6,1,21) 104.064 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.819 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.3478 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8233 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1482 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5786 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1647 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4577 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5902 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.4534 -DE/DX = 0.0 ! ! A14 A(6,7,8) 117.8179 -DE/DX = 0.0 ! ! A15 A(6,7,20) 121.2844 -DE/DX = 0.0 ! ! A16 A(8,7,20) 120.8964 -DE/DX = 0.0 ! ! A17 A(9,10,11) 110.7466 -DE/DX = 0.0 ! ! A18 A(9,10,19) 123.1313 -DE/DX = 0.0 ! ! A19 A(11,10,19) 126.1209 -DE/DX = 0.0 ! ! A20 A(10,11,12) 116.2946 -DE/DX = 0.0 ! ! A21 A(11,12,13) 111.2068 -DE/DX = 0.0 ! ! A22 A(11,12,17) 103.7536 -DE/DX = 0.0 ! ! A23 A(11,12,18) 108.6196 -DE/DX = 0.0 ! ! A24 A(13,12,17) 111.7876 -DE/DX = 0.0 ! ! A25 A(13,12,18) 111.6 -DE/DX = 0.0 ! ! A26 A(17,12,18) 109.5519 -DE/DX = 0.0 ! ! A27 A(12,13,14) 109.5518 -DE/DX = 0.0 ! ! A28 A(12,13,15) 110.7984 -DE/DX = 0.0 ! ! A29 A(12,13,16) 110.8383 -DE/DX = 0.0 ! ! A30 A(14,13,15) 108.2492 -DE/DX = 0.0 ! ! A31 A(14,13,16) 108.3477 -DE/DX = 0.0 ! ! A32 A(15,13,16) 108.9827 -DE/DX = 0.0 ! ! A33 L(7,8,9,2,-1) 184.2833 -DE/DX = 0.0 ! ! A34 L(8,9,10,3,-1) 180.9814 -DE/DX = 0.0 ! ! A35 L(7,8,9,2,-2) 183.5496 -DE/DX = 0.0 ! ! A36 L(8,9,10,3,-2) 176.0054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.8061 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.5397 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 55.1477 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 59.2681 -DE/DX = 0.0 ! ! D5 D(21,1,2,4) 178.9223 -DE/DX = 0.0 ! ! D6 D(21,1,2,5) -60.3903 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -62.1204 -DE/DX = 0.0 ! ! D8 D(22,1,2,4) 57.5338 -DE/DX = 0.0 ! ! D9 D(22,1,2,5) 178.2212 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 90.4626 -DE/DX = 0.0 ! ! D11 D(21,1,6,7) -149.5362 -DE/DX = 0.0 ! ! D12 D(22,1,6,7) -33.7364 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 2.5678 -DE/DX = 0.0 ! ! D14 D(1,6,7,20) -177.8263 -DE/DX = 0.0 ! ! D15 D(6,7,10,11) -98.7562 -DE/DX = 0.0 ! ! D16 D(6,7,10,19) 82.8491 -DE/DX = 0.0 ! ! D17 D(20,7,10,11) 82.4028 -DE/DX = 0.0 ! ! D18 D(20,7,10,19) -95.9919 -DE/DX = 0.0 ! ! D19 D(9,10,11,12) -179.503 -DE/DX = 0.0 ! ! D20 D(19,10,11,12) 0.8778 -DE/DX = 0.0 ! ! D21 D(10,11,12,13) 84.6866 -DE/DX = 0.0 ! ! D22 D(10,11,12,17) -154.9919 -DE/DX = 0.0 ! ! D23 D(10,11,12,18) -38.5023 -DE/DX = 0.0 ! ! D24 D(11,12,13,14) 175.4547 -DE/DX = 0.0 ! ! D25 D(11,12,13,15) -65.1805 -DE/DX = 0.0 ! ! D26 D(11,12,13,16) 55.9431 -DE/DX = 0.0 ! ! D27 D(17,12,13,14) 60.0042 -DE/DX = 0.0 ! ! D28 D(17,12,13,15) 179.3691 -DE/DX = 0.0 ! ! D29 D(17,12,13,16) -59.5073 -DE/DX = 0.0 ! ! D30 D(18,12,13,14) -63.0811 -DE/DX = 0.0 ! ! D31 D(18,12,13,15) 56.2837 -DE/DX = 0.0 ! ! D32 D(18,12,13,16) 177.4074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186856D+01 0.474941D+01 0.158423D+02 x 0.794838D-01 0.202028D+00 0.673891D+00 y -0.116847D+00 -0.296997D+00 -0.990674D+00 z 0.186321D+01 0.473581D+01 0.157969D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.980551D+02 0.145303D+02 0.161671D+02 aniso 0.622968D+02 0.923144D+01 0.102714D+02 xx 0.112723D+03 0.167039D+02 0.185856D+02 yx 0.199262D+02 0.295276D+01 0.328539D+01 yy 0.822171D+02 0.121833D+02 0.135558D+02 zx -0.247316D+02 -0.366484D+01 -0.407769D+01 zy -0.715827D+01 -0.106075D+01 -0.118024D+01 zz 0.992248D+02 0.147036D+02 0.163600D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11723656 -0.09017011 0.10596407 6 1.57121791 -1.59123145 2.07831445 1 1.74022004 -0.48352343 3.81996527 1 0.60280984 -3.36230526 2.53178658 1 3.47276055 -2.03517437 1.39764433 8 0.05989818 -1.40902082 -2.29137183 6 -1.81008675 -3.03234768 -2.86818456 6 -3.84866129 -3.34691454 -1.04159212 6 -5.61204850 -3.77501580 0.35741465 6 -7.80330537 -4.14830373 1.96542271 8 -7.53076824 -6.23303650 3.38659530 6 -9.61489873 -6.83691688 5.07547020 6 -11.66040911 -8.32377258 3.71167930 1 -13.12807989 -8.88232451 5.06184405 1 -12.54140398 -7.17623128 2.23615911 1 -10.87805681 -10.03612855 2.85506009 1 -8.72818885 -7.94848557 6.57101824 1 -10.35290421 -5.07871786 5.86653029 8 -9.59946261 -2.72507115 1.98523854 8 -1.81376574 -4.18529329 -4.84002970 1 1.05828586 1.69577116 -0.32633754 1 -1.81208703 0.32373696 0.72483374 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186856D+01 0.474941D+01 0.158423D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.186856D+01 0.474941D+01 0.158423D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.980551D+02 0.145303D+02 0.161671D+02 aniso 0.622968D+02 0.923144D+01 0.102714D+02 xx 0.114855D+03 0.170197D+02 0.189370D+02 yx 0.186241D+02 0.275981D+01 0.307070D+01 yy 0.814390D+02 0.120680D+02 0.134275D+02 zx -0.252909D+02 -0.374773D+01 -0.416991D+01 zy -0.528791D+01 -0.783588D+00 -0.871859D+00 zz 0.978714D+02 0.145030D+02 0.161368D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C8H10O4\AVANAARTSEN\12-Apr- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H10O4\\0,1\C,0.064304387,-0.0510463918,0.0502903584\C,0.8763 603855,-0.9080612798,1.0086231141\H,1.0056964318,-0.3805494611,1.96047 66545\H,0.3733244926,-1.8591266135,1.211094615\H,1.866067065,-1.118661 3097,0.5919655784\O,-0.0209034602,-0.6682951982,-1.2570435528\C,-1.023 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Job cpu time: 0 days 0 hours 22 minutes 59.4 seconds. Elapsed time: 0 days 0 hours 22 minutes 58.4 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 23:12:00 2019.