Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567374/Gau-14143.inp" -scrdir="/scratch/webmo-5066/567374/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- 6. Ester product (C8H9O2N) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 4 A14 9 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5157 B2 1.36469 B3 1.36734 B4 1.40111 B5 1.39605 B6 1.39676 B7 1.39713 B8 1.40253 B9 1.10266 B10 1.10315 B11 1.37647 B12 1.01947 B13 1.01938 B14 1.10318 B15 1.103 B16 1.21066 B17 1.11383 B18 1.11383 B19 1.1137 A1 110.0002 A2 117.88167 A3 120.21751 A4 122.11311 A5 120.74887 A6 117.87161 A7 116.39233 A8 119.84355 A9 119.42296 A10 121.04826 A11 114.62759 A12 114.5989 A13 119.76087 A14 118.97763 A15 125.61461 A16 110.40622 A17 110.46404 A18 110.5334 D1 -176.37337 D2 -134.4692 D3 -179.3776 D4 0.85293 D5 1.12013 D6 -2.74905 D7 -176.00233 D8 179.88412 D9 -179.67417 D10 155.41784 D11 23.75082 D12 -178.59901 D13 177.57768 D14 4.24173 D15 -58.92724 D16 61.90732 D17 -178.44336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,18) 1.1138 estimate D2E/DX2 ! ! R3 R(1,19) 1.1138 estimate D2E/DX2 ! ! R4 R(1,20) 1.1137 estimate D2E/DX2 ! ! R5 R(2,3) 1.3647 estimate D2E/DX2 ! ! R6 R(2,17) 1.2107 estimate D2E/DX2 ! ! R7 R(3,4) 1.3673 estimate D2E/DX2 ! ! R8 R(4,5) 1.4011 estimate D2E/DX2 ! ! R9 R(4,9) 1.4025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,16) 1.103 estimate D2E/DX2 ! ! R12 R(6,7) 1.3968 estimate D2E/DX2 ! ! R13 R(6,15) 1.1032 estimate D2E/DX2 ! ! R14 R(7,8) 1.3971 estimate D2E/DX2 ! ! R15 R(7,12) 1.3765 estimate D2E/DX2 ! ! R16 R(8,9) 1.3963 estimate D2E/DX2 ! ! R17 R(8,11) 1.1032 estimate D2E/DX2 ! ! R18 R(9,10) 1.1027 estimate D2E/DX2 ! ! R19 R(12,13) 1.0195 estimate D2E/DX2 ! ! R20 R(12,14) 1.0194 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.4062 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.464 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.5334 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.158 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.0662 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.1434 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0002 estimate D2E/DX2 ! ! A8 A(1,2,17) 124.3821 estimate D2E/DX2 ! ! A9 A(3,2,17) 125.6146 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.8817 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.2175 estimate D2E/DX2 ! ! A12 A(3,4,9) 123.2983 estimate D2E/DX2 ! ! A13 A(5,4,9) 116.3923 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.1131 estimate D2E/DX2 ! ! A15 A(4,5,16) 118.9776 estimate D2E/DX2 ! ! A16 A(6,5,16) 118.9085 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.7489 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.4897 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.7609 estimate D2E/DX2 ! ! A20 A(6,7,8) 117.8716 estimate D2E/DX2 ! ! A21 A(6,7,12) 121.0647 estimate D2E/DX2 ! ! A22 A(8,7,12) 121.0483 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.9381 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.634 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.423 estimate D2E/DX2 ! ! A26 A(4,9,8) 121.8669 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.8435 estimate D2E/DX2 ! ! A28 A(8,9,10) 118.2787 estimate D2E/DX2 ! ! A29 A(7,12,13) 114.6276 estimate D2E/DX2 ! ! A30 A(7,12,14) 114.5989 estimate D2E/DX2 ! ! A31 A(13,12,14) 112.0871 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -58.9272 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 120.4669 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.9073 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -118.6986 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -178.4434 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 0.9507 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.3734 estimate D2E/DX2 ! ! D8 D(17,2,3,4) 4.2417 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -134.4692 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 49.1444 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -179.3776 estimate D2E/DX2 ! ! D12 D(3,4,5,16) 0.9491 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -2.7491 estimate D2E/DX2 ! ! D14 D(9,4,5,16) 177.5777 estimate D2E/DX2 ! ! D15 D(3,4,9,8) 179.2927 estimate D2E/DX2 ! ! D16 D(3,4,9,10) 0.5119 estimate D2E/DX2 ! ! D17 D(5,4,9,8) 2.7784 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -176.0023 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.8529 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -179.4272 estimate D2E/DX2 ! ! D21 D(16,5,6,7) -179.4736 estimate D2E/DX2 ! ! D22 D(16,5,6,15) 0.2463 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 1.1201 estimate D2E/DX2 ! ! D24 D(5,6,7,12) 179.7079 estimate D2E/DX2 ! ! D25 D(15,6,7,8) -178.599 estimate D2E/DX2 ! ! D26 D(15,6,7,12) -0.0113 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -1.0862 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 178.1071 estimate D2E/DX2 ! ! D29 D(12,7,8,9) -179.6742 estimate D2E/DX2 ! ! D30 D(12,7,8,11) -0.4809 estimate D2E/DX2 ! ! D31 D(6,7,12,13) -23.1249 estimate D2E/DX2 ! ! D32 D(6,7,12,14) -154.7919 estimate D2E/DX2 ! ! D33 D(8,7,12,13) 155.4178 estimate D2E/DX2 ! ! D34 D(8,7,12,14) 23.7508 estimate D2E/DX2 ! ! D35 D(7,8,9,4) -0.9209 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 177.8782 estimate D2E/DX2 ! ! D37 D(11,8,9,4) 179.8841 estimate D2E/DX2 ! ! D38 D(11,8,9,10) -1.3168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515700 3 8 0 1.282386 0.000000 1.982455 4 6 0 1.470709 -0.076450 3.334603 5 6 0 2.388999 0.771489 3.967726 6 6 0 2.621780 0.718643 5.343219 7 6 0 1.950647 -0.206543 6.146053 8 6 0 1.061984 -1.087371 5.524443 9 6 0 0.836586 -1.027066 4.147810 10 1 0 0.153395 -1.766172 3.697447 11 1 0 0.540038 -1.850584 6.126123 12 7 0 2.179570 -0.268313 7.501951 13 1 0 3.079961 0.106901 7.798306 14 1 0 1.984531 -1.175339 7.924330 15 1 0 3.347896 1.413446 5.798206 16 1 0 2.942192 1.508209 3.361241 17 8 0 -0.999090 0.010566 2.199372 18 1 0 0.538802 0.894143 -0.388365 19 1 0 0.491403 -0.920599 -0.389418 20 1 0 -1.042562 0.028332 -0.390635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515700 0.000000 3 O 2.361068 1.364689 0.000000 4 C 3.645327 2.340351 1.367339 0.000000 5 C 4.695249 3.509266 2.400227 1.401107 0.000000 6 C 5.995011 4.694686 3.688516 2.447789 1.396051 7 C 6.451485 5.028704 4.221941 2.855086 2.427717 8 C 5.729717 4.287215 3.711688 2.446306 2.764001 9 C 4.354202 2.946650 2.437697 1.402530 2.382692 10 H 4.100489 2.811213 2.708354 2.173047 3.392743 11 H 6.422281 4.997230 4.598448 3.436027 3.866860 12 N 7.816763 6.376341 5.598372 4.231558 3.689959 13 H 8.385175 6.997766 6.088253 4.748468 3.948728 14 H 8.253169 6.811045 6.097566 4.747332 4.428144 15 H 6.842911 5.616591 4.563344 3.436998 2.163850 16 H 4.714777 3.786451 2.632622 2.162663 1.102997 17 O 2.415684 1.210661 2.291790 2.719601 3.896823 18 H 1.113834 2.171465 2.640681 3.958661 4.734321 19 H 1.113834 2.172200 2.664384 3.942076 5.044674 20 H 1.113703 2.172982 3.322311 4.494988 5.596714 6 7 8 9 10 6 C 0.000000 7 C 1.396757 0.000000 8 C 2.393217 1.397133 0.000000 9 C 2.768288 2.430507 1.396266 0.000000 10 H 3.869857 3.414415 2.150400 1.102658 0.000000 11 H 3.398163 2.166353 1.103151 2.163295 2.460708 12 N 2.414489 1.376474 2.414621 3.691825 4.563246 13 H 2.571306 2.025718 3.266339 4.432238 5.374963 14 H 3.264260 2.025335 2.572604 3.949920 4.644209 15 H 1.103182 2.167410 3.399180 3.871251 4.972725 16 H 2.157386 3.417413 3.866737 3.388198 4.314162 17 O 4.847251 4.931976 4.063200 2.871028 2.594080 18 H 6.100872 6.775208 6.257908 4.935241 4.890775 19 H 6.331567 6.734364 5.943663 4.551585 4.187089 20 H 6.839664 7.193245 6.376681 5.024196 4.622010 11 12 13 14 15 11 H 0.000000 12 N 2.661681 0.000000 13 H 3.616510 1.019468 0.000000 14 H 2.403344 1.019382 1.691150 0.000000 15 H 4.318042 2.663841 2.404007 3.616764 0.000000 16 H 4.969548 4.569804 4.655125 5.379622 2.472322 17 O 4.610008 6.188619 6.927915 6.563803 5.815150 18 H 7.069094 8.142513 8.608067 8.687565 6.814275 19 H 6.581756 8.096239 8.648422 8.450606 7.203750 20 H 6.964416 8.530126 9.168431 8.930328 7.713392 16 17 18 19 20 16 H 0.000000 17 O 4.373394 0.000000 18 H 4.495876 3.137228 0.000000 19 H 5.096363 3.128973 1.815361 0.000000 20 H 5.669645 2.590432 1.802872 1.803752 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.904200 0.227484 -0.179534 2 6 0 -2.492225 -0.190059 0.180091 3 8 0 -1.592943 0.655966 -0.401209 4 6 0 -0.262698 0.381599 -0.243772 5 6 0 0.632849 1.404230 0.095820 6 6 0 2.000196 1.171114 0.253870 7 6 0 2.534302 -0.104727 0.059207 8 6 0 1.661250 -1.127373 -0.320208 9 6 0 0.295279 -0.883942 -0.476488 10 1 0 -0.348310 -1.714180 -0.811678 11 1 0 2.056874 -2.139072 -0.512272 12 7 0 3.882280 -0.340629 0.207482 13 1 0 4.472588 0.482896 0.094980 14 1 0 4.233827 -1.139144 -0.319707 15 1 0 2.665043 2.006621 0.531206 16 1 0 0.244906 2.425404 0.248482 17 8 0 -2.217534 -1.131479 0.890002 18 1 0 -4.099145 1.270302 0.159807 19 1 0 -4.059842 0.166304 -1.280742 20 1 0 -4.646605 -0.440568 0.313290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5355119 0.5723796 0.5180264 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.1041336405 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.79D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.456118708 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0065 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.68373 -19.61885 -14.75373 -10.68375 -10.59803 Alpha occ. eigenvalues -- -10.58290 -10.55763 -10.54868 -10.54762 -10.54186 Alpha occ. eigenvalues -- -10.54138 -1.24524 -1.15172 -1.03484 -0.94374 Alpha occ. eigenvalues -- -0.86421 -0.84243 -0.81186 -0.72566 -0.70305 Alpha occ. eigenvalues -- -0.64988 -0.60001 -0.59181 -0.57878 -0.57114 Alpha occ. eigenvalues -- -0.55011 -0.51189 -0.50096 -0.48408 -0.48173 Alpha occ. eigenvalues -- -0.47877 -0.46454 -0.45442 -0.44067 -0.41986 Alpha occ. eigenvalues -- -0.39203 -0.36775 -0.35766 -0.30646 -0.25531 Alpha virt. eigenvalues -- 0.02233 0.02874 0.05555 0.06799 0.07196 Alpha virt. eigenvalues -- 0.09046 0.09293 0.12388 0.13273 0.14421 Alpha virt. eigenvalues -- 0.14550 0.16804 0.19309 0.19634 0.20773 Alpha virt. eigenvalues -- 0.22034 0.25328 0.25876 0.28768 0.29774 Alpha virt. eigenvalues -- 0.30061 0.31324 0.32167 0.32213 0.34032 Alpha virt. eigenvalues -- 0.34530 0.35791 0.36201 0.37571 0.38109 Alpha virt. eigenvalues -- 0.39523 0.40787 0.42018 0.42426 0.42778 Alpha virt. eigenvalues -- 0.43658 0.43871 0.44724 0.45701 0.46617 Alpha virt. eigenvalues -- 0.47302 0.47728 0.47966 0.48182 0.49512 Alpha virt. eigenvalues -- 0.49714 0.50895 0.51435 0.52277 0.52723 Alpha virt. eigenvalues -- 0.53316 0.54480 0.55771 0.57093 0.58457 Alpha virt. eigenvalues -- 0.58943 0.61035 0.62102 0.63680 0.65696 Alpha virt. eigenvalues -- 0.66821 0.67130 0.69253 0.70267 0.72217 Alpha virt. eigenvalues -- 0.72820 0.74472 0.75825 0.76072 0.77880 Alpha virt. eigenvalues -- 0.78635 0.80872 0.82201 0.82252 0.82595 Alpha virt. eigenvalues -- 0.84501 0.85543 0.85913 0.88536 0.89854 Alpha virt. eigenvalues -- 0.90894 0.91803 0.92477 0.94405 0.95372 Alpha virt. eigenvalues -- 0.97326 0.98287 1.00027 1.01465 1.02514 Alpha virt. eigenvalues -- 1.03751 1.04746 1.05301 1.06988 1.08073 Alpha virt. eigenvalues -- 1.08651 1.09658 1.11024 1.12049 1.13279 Alpha virt. eigenvalues -- 1.13777 1.14136 1.16724 1.17181 1.19543 Alpha virt. eigenvalues -- 1.23115 1.23862 1.24459 1.25579 1.27396 Alpha virt. eigenvalues -- 1.28006 1.28771 1.29042 1.31086 1.32437 Alpha virt. eigenvalues -- 1.33655 1.34367 1.34699 1.36077 1.36271 Alpha virt. eigenvalues -- 1.38210 1.38782 1.40198 1.40883 1.43728 Alpha virt. eigenvalues -- 1.45317 1.47839 1.49941 1.50831 1.51472 Alpha virt. eigenvalues -- 1.52514 1.54777 1.56634 1.57148 1.59411 Alpha virt. eigenvalues -- 1.64823 1.66424 1.69490 1.70653 1.71542 Alpha virt. eigenvalues -- 1.72193 1.73993 1.77561 1.78530 1.81185 Alpha virt. eigenvalues -- 1.81340 1.92109 1.96096 1.97841 1.99238 Alpha virt. eigenvalues -- 2.03955 2.06710 2.07633 2.10280 2.10678 Alpha virt. eigenvalues -- 2.13041 2.15892 2.16800 2.17871 2.21823 Alpha virt. eigenvalues -- 2.22160 2.24895 2.26099 2.27591 2.29625 Alpha virt. eigenvalues -- 2.31421 2.33319 2.34788 2.36525 2.38976 Alpha virt. eigenvalues -- 2.41083 2.43690 2.45281 2.45833 2.47653 Alpha virt. eigenvalues -- 2.49951 2.52143 2.52445 2.54906 2.55961 Alpha virt. eigenvalues -- 2.56095 2.57711 2.59389 2.60750 2.64530 Alpha virt. eigenvalues -- 2.65572 2.66058 2.67898 2.68910 2.69094 Alpha virt. eigenvalues -- 2.72871 2.73108 2.75270 2.76366 2.77140 Alpha virt. eigenvalues -- 2.79027 2.79425 2.80417 2.80845 2.81777 Alpha virt. eigenvalues -- 2.83342 2.85450 2.88446 2.90903 2.91100 Alpha virt. eigenvalues -- 2.94007 2.94623 2.95552 2.96380 2.97477 Alpha virt. eigenvalues -- 2.97754 2.99473 3.00682 3.01119 3.01782 Alpha virt. eigenvalues -- 3.02780 3.04150 3.05282 3.05667 3.06979 Alpha virt. eigenvalues -- 3.07285 3.08003 3.08147 3.09448 3.09536 Alpha virt. eigenvalues -- 3.11005 3.12592 3.14635 3.15286 3.16005 Alpha virt. eigenvalues -- 3.17846 3.18583 3.19701 3.21057 3.23804 Alpha virt. eigenvalues -- 3.25605 3.27123 3.27229 3.27637 3.29088 Alpha virt. eigenvalues -- 3.29414 3.30002 3.32447 3.33698 3.34004 Alpha virt. eigenvalues -- 3.35075 3.35686 3.37028 3.38165 3.38616 Alpha virt. eigenvalues -- 3.39338 3.40747 3.41591 3.42897 3.43804 Alpha virt. eigenvalues -- 3.44897 3.48205 3.49388 3.51335 3.51684 Alpha virt. eigenvalues -- 3.54600 3.54915 3.57249 3.58837 3.61405 Alpha virt. eigenvalues -- 3.64238 3.66620 3.67192 3.67845 3.70143 Alpha virt. eigenvalues -- 3.70989 3.72328 3.72568 3.72909 3.74437 Alpha virt. eigenvalues -- 3.75155 3.75830 3.77055 3.77613 3.80245 Alpha virt. eigenvalues -- 3.80803 3.81719 3.82732 3.84073 3.85008 Alpha virt. eigenvalues -- 3.86748 3.87805 3.89520 3.91652 3.92801 Alpha virt. eigenvalues -- 3.93385 3.96014 3.96302 3.96948 3.97801 Alpha virt. eigenvalues -- 3.99105 3.99771 4.01152 4.03086 4.04163 Alpha virt. eigenvalues -- 4.05891 4.08932 4.09135 4.09687 4.13080 Alpha virt. eigenvalues -- 4.14705 4.16094 4.16656 4.19243 4.20176 Alpha virt. eigenvalues -- 4.21124 4.21477 4.23128 4.25180 4.25604 Alpha virt. eigenvalues -- 4.28103 4.29021 4.30406 4.32325 4.32746 Alpha virt. eigenvalues -- 4.34816 4.38396 4.40418 4.40954 4.42857 Alpha virt. eigenvalues -- 4.43742 4.47764 4.48552 4.58514 4.60181 Alpha virt. eigenvalues -- 4.61892 4.62873 4.65045 4.66407 4.67096 Alpha virt. eigenvalues -- 4.69333 4.71643 4.74018 4.75297 4.81374 Alpha virt. eigenvalues -- 4.82499 4.84919 4.87354 4.89468 4.90131 Alpha virt. eigenvalues -- 4.94276 4.96528 4.98086 4.98387 4.99441 Alpha virt. eigenvalues -- 5.01868 5.03860 5.05061 5.07871 5.11085 Alpha virt. eigenvalues -- 5.14648 5.15708 5.17389 5.20340 5.22052 Alpha virt. eigenvalues -- 5.23914 5.26759 5.32183 5.33954 5.36294 Alpha virt. eigenvalues -- 5.38780 5.43336 5.46966 5.48538 5.51412 Alpha virt. eigenvalues -- 5.52823 5.57242 5.62260 5.64291 5.69174 Alpha virt. eigenvalues -- 5.71055 5.72781 5.73143 5.79340 5.83168 Alpha virt. eigenvalues -- 5.92332 5.95239 6.00517 6.04130 6.07618 Alpha virt. eigenvalues -- 6.10962 6.20190 6.21169 6.26138 6.32516 Alpha virt. eigenvalues -- 6.34703 6.41058 6.44394 6.52819 6.62648 Alpha virt. eigenvalues -- 6.65866 6.71378 6.75609 6.84189 6.87691 Alpha virt. eigenvalues -- 6.97172 7.04266 7.09596 7.28561 7.37093 Alpha virt. eigenvalues -- 8.38950 9.30251 11.75286 11.95052 12.44053 Alpha virt. eigenvalues -- 12.52063 13.00457 13.03989 13.18658 13.84110 Alpha virt. eigenvalues -- 15.19530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990924 0.340496 -0.071058 -0.000765 -0.000472 0.000079 2 C 0.340496 4.445593 0.336843 -0.064858 -0.006589 0.000805 3 O -0.071058 0.336843 7.807640 0.330060 -0.048350 0.007124 4 C -0.000765 -0.064858 0.330060 4.942940 0.445053 -0.051333 5 C -0.000472 -0.006589 -0.048350 0.445053 4.989898 0.461653 6 C 0.000079 0.000805 0.007124 -0.051333 0.461653 5.051573 7 C -0.000020 -0.000161 -0.000626 -0.044544 -0.048591 0.446580 8 C -0.000040 0.001460 0.007897 -0.023850 -0.043638 -0.029663 9 C 0.000212 -0.004138 -0.059458 0.424597 -0.032014 -0.028895 10 H -0.000427 0.003249 -0.004170 -0.053860 0.008521 -0.001322 11 H 0.000002 -0.000020 -0.000086 0.004776 -0.000111 0.005207 12 N 0.000000 0.000000 0.000000 0.001701 0.001786 -0.072826 13 H 0.000000 0.000000 0.000000 0.000077 0.000706 -0.003420 14 H 0.000000 0.000000 0.000000 0.000143 -0.000819 0.004254 15 H 0.000000 0.000007 -0.000100 0.006923 -0.030026 0.420395 16 H -0.000090 -0.000998 0.003564 -0.068901 0.423497 -0.043025 17 O -0.076560 0.746220 -0.084754 -0.009584 -0.001144 0.000510 18 H 0.378413 -0.025409 0.002630 0.000246 0.000033 -0.000003 19 H 0.375946 -0.026291 0.002851 0.000416 0.000079 -0.000006 20 H 0.399792 -0.044150 0.004342 0.000301 0.000061 -0.000004 7 8 9 10 11 12 1 C -0.000020 -0.000040 0.000212 -0.000427 0.000002 0.000000 2 C -0.000161 0.001460 -0.004138 0.003249 -0.000020 0.000000 3 O -0.000626 0.007897 -0.059458 -0.004170 -0.000086 0.000000 4 C -0.044544 -0.023850 0.424597 -0.053860 0.004776 0.001701 5 C -0.048591 -0.043638 -0.032014 0.008521 -0.000111 0.001786 6 C 0.446580 -0.029663 -0.028895 -0.001322 0.005207 -0.072826 7 C 4.865126 0.448827 -0.056401 0.007646 -0.063298 0.353587 8 C 0.448827 5.045641 0.450686 -0.039111 0.417430 -0.073649 9 C -0.056401 0.450686 5.022813 0.415901 -0.023151 0.002034 10 H 0.007646 -0.039111 0.415901 0.555677 -0.009160 -0.000158 11 H -0.063298 0.417430 -0.023151 -0.009160 0.578162 -0.005697 12 N 0.353587 -0.073649 0.002034 -0.000158 -0.005697 6.437104 13 H -0.046374 0.003918 -0.000815 0.000028 -0.000312 0.388962 14 H -0.046206 -0.003682 0.000586 -0.000051 0.003291 0.389013 15 H -0.063917 0.006701 -0.001423 0.000040 -0.000369 -0.005909 16 H 0.009064 -0.002726 0.011766 -0.000244 0.000065 -0.000207 17 O -0.000281 -0.000921 -0.001023 0.000089 -0.000017 0.000000 18 H 0.000001 -0.000006 0.000035 0.000047 0.000000 0.000000 19 H 0.000001 0.000010 0.000038 -0.000093 0.000000 0.000000 20 H 0.000001 -0.000010 -0.000004 0.000095 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000090 -0.076560 0.378413 2 C 0.000000 0.000000 0.000007 -0.000998 0.746220 -0.025409 3 O 0.000000 0.000000 -0.000100 0.003564 -0.084754 0.002630 4 C 0.000077 0.000143 0.006923 -0.068901 -0.009584 0.000246 5 C 0.000706 -0.000819 -0.030026 0.423497 -0.001144 0.000033 6 C -0.003420 0.004254 0.420395 -0.043025 0.000510 -0.000003 7 C -0.046374 -0.046206 -0.063917 0.009064 -0.000281 0.000001 8 C 0.003918 -0.003682 0.006701 -0.002726 -0.000921 -0.000006 9 C -0.000815 0.000586 -0.001423 0.011766 -0.001023 0.000035 10 H 0.000028 -0.000051 0.000040 -0.000244 0.000089 0.000047 11 H -0.000312 0.003291 -0.000369 0.000065 -0.000017 0.000000 12 N 0.388962 0.389013 -0.005909 -0.000207 0.000000 0.000000 13 H 0.512950 -0.044463 0.003263 -0.000056 0.000000 0.000000 14 H -0.044463 0.512059 -0.000337 0.000024 0.000000 0.000000 15 H 0.003263 -0.000337 0.581672 -0.010408 0.000001 0.000000 16 H -0.000056 0.000024 -0.010408 0.569099 -0.000026 0.000083 17 O 0.000000 0.000000 0.000001 -0.000026 7.727896 0.001264 18 H 0.000000 0.000000 0.000000 0.000083 0.001264 0.571039 19 H 0.000000 0.000000 0.000000 0.000000 0.001073 -0.029869 20 H 0.000000 0.000000 0.000000 0.000013 0.005523 -0.026554 19 20 1 C 0.375946 0.399792 2 C -0.026291 -0.044150 3 O 0.002851 0.004342 4 C 0.000416 0.000301 5 C 0.000079 0.000061 6 C -0.000006 -0.000004 7 C 0.000001 0.000001 8 C 0.000010 -0.000010 9 C 0.000038 -0.000004 10 H -0.000093 0.000095 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000013 17 O 0.001073 0.005523 18 H -0.029869 -0.026554 19 H 0.574691 -0.025473 20 H -0.025473 0.555420 Mulliken charges: 1 1 C -0.336431 2 C 0.297941 3 O -0.234347 4 C 0.160463 5 C -0.119533 6 C -0.167683 7 C 0.239587 8 C -0.165274 9 C -0.121346 10 H 0.117303 11 H 0.093287 12 N -0.415740 13 H 0.185535 14 H 0.186186 15 H 0.093487 16 H 0.109504 17 O -0.308266 18 H 0.128052 19 H 0.126626 20 H 0.130648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048895 2 C 0.297941 3 O -0.234347 4 C 0.160463 5 C -0.010029 6 C -0.074196 7 C 0.239587 8 C -0.071987 9 C -0.004043 12 N -0.044018 17 O -0.308266 Electronic spatial extent (au): = 2144.8751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1394 Y= 1.2376 Z= -2.0001 Tot= 2.6135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9586 YY= -61.5491 ZZ= -69.3901 XY= -2.9655 XZ= -0.5071 YZ= 5.5934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6740 YY= -2.9165 ZZ= -10.7575 XY= -2.9655 XZ= -0.5071 YZ= 5.5934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3945 YYY= 0.8275 ZZZ= -0.3817 XYY= 12.8500 XXY= 9.6375 XXZ= -21.5536 XZZ= -9.3958 YZZ= 0.1463 YYZ= -2.2779 XYZ= 0.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.5694 YYYY= -363.9052 ZZZZ= -136.9275 XXXY= -6.6063 XXXZ= -58.8933 YYYX= -14.8441 YYYZ= 12.2155 ZZZX= 0.7636 ZZZY= -3.2238 XXYY= -418.3189 XXZZ= -432.7901 YYZZ= -93.1128 XXYZ= 37.0198 YYXZ= -0.3030 ZZXY= -2.1870 N-N= 5.771041336405D+02 E-N=-2.356248856929D+03 KE= 5.121505209464D+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 -0.004643941 0.000772944 -0.012722334 2 6 -0.022108061 0.002609643 -0.001957285 3 8 -0.010514474 -0.001173847 -0.009805941 4 6 0.009331891 -0.003464343 0.046195764 5 6 0.001147411 0.009168608 -0.010832058 6 6 0.003062742 0.004838210 -0.005730075 7 6 0.002803770 -0.002841754 -0.015233261 8 6 -0.004927916 -0.004442267 -0.006758998 9 6 -0.006693202 -0.008384214 -0.005237562 10 1 0.007331329 0.011385674 0.005180064 11 1 0.006185042 0.009205114 -0.007670997 12 7 0.007113875 -0.004146807 0.019329067 13 1 -0.009537489 -0.004393162 -0.002197017 14 1 0.002418383 0.009746145 -0.003440290 15 1 -0.008616447 -0.008563265 -0.005940927 16 1 -0.007585316 -0.008774226 0.006325597 17 8 0.027956665 -0.001039083 -0.012793440 18 1 -0.004325321 -0.014018544 0.006521768 19 1 -0.003664628 0.014067581 0.006628641 20 1 0.015265688 -0.000552406 0.010139283 ------------------------------------------------------------------- Cartesian Forces: Max 0.046195764 RMS 0.010868410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030307398 RMS 0.007329031 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 --- 0.00558 0.00968 0.02003 0.02071 0.02086 Eigenvalues --- 0.02096 0.02098 0.02109 0.02123 0.02124 Eigenvalues --- 0.02131 0.02134 0.02137 0.02159 0.04626 Eigenvalues --- 0.07200 0.07246 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21994 0.22945 0.23992 0.24948 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.30785 Eigenvalues --- 0.32197 0.32197 0.32211 0.33333 0.33336 Eigenvalues --- 0.33353 0.33390 0.41580 0.42041 0.44423 Eigenvalues --- 0.44437 0.45493 0.45772 0.46160 0.46264 Eigenvalues --- 0.49753 0.51491 0.52011 0.99644 RFO step: Lambda=-1.26935091D-02 EMin= 5.58270505D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05676624 RMS(Int)= 0.00099533 Iteration 2 RMS(Cart)= 0.00187885 RMS(Int)= 0.00016554 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00016554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86426 -0.01056 0.00000 -0.03295 -0.03295 2.83130 R2 2.10484 -0.01562 0.00000 -0.04666 -0.04666 2.05818 R3 2.10484 -0.01556 0.00000 -0.04650 -0.04650 2.05834 R4 2.10459 -0.01786 0.00000 -0.05336 -0.05336 2.05124 R5 2.57889 -0.00655 0.00000 -0.01230 -0.01230 2.56659 R6 2.28782 -0.03031 0.00000 -0.03003 -0.03003 2.25778 R7 2.58390 0.01416 0.00000 0.02683 0.02683 2.61073 R8 2.64771 -0.01600 0.00000 -0.03506 -0.03506 2.61265 R9 2.65040 -0.01359 0.00000 -0.03002 -0.03001 2.62039 R10 2.63815 -0.01309 0.00000 -0.02755 -0.02757 2.61059 R11 2.08436 -0.01314 0.00000 -0.03797 -0.03797 2.04640 R12 2.63949 -0.00202 0.00000 -0.00350 -0.00351 2.63598 R13 2.08471 -0.01352 0.00000 -0.03906 -0.03906 2.04565 R14 2.64020 -0.00110 0.00000 -0.00152 -0.00152 2.63868 R15 2.60116 0.01343 0.00000 0.02633 0.02633 2.62749 R16 2.63856 -0.01441 0.00000 -0.03030 -0.03028 2.60828 R17 2.08465 -0.01348 0.00000 -0.03895 -0.03895 2.04571 R18 2.08372 -0.01429 0.00000 -0.04123 -0.04123 2.04249 R19 1.92652 -0.01068 0.00000 -0.02338 -0.02338 1.90314 R20 1.92635 -0.01056 0.00000 -0.02310 -0.02310 1.90325 A1 1.92695 -0.00090 0.00000 -0.00767 -0.00778 1.91917 A2 1.92796 -0.00120 0.00000 -0.00993 -0.01005 1.91791 A3 1.92917 -0.00458 0.00000 -0.02112 -0.02114 1.90803 A4 1.90517 -0.00109 0.00000 -0.01667 -0.01689 1.88828 A5 1.88611 0.00404 0.00000 0.02923 0.02922 1.91533 A6 1.88746 0.00396 0.00000 0.02763 0.02759 1.91505 A7 1.91987 0.00011 0.00000 0.00045 0.00043 1.92030 A8 2.17088 0.00593 0.00000 0.02259 0.02257 2.19345 A9 2.19239 -0.00603 0.00000 -0.02293 -0.02295 2.16944 A10 2.05742 0.01174 0.00000 0.04468 0.04468 2.10210 A11 2.09819 -0.01153 0.00000 -0.04309 -0.04311 2.05509 A12 2.15196 -0.00158 0.00000 -0.00512 -0.00513 2.14683 A13 2.03143 0.01309 0.00000 0.04786 0.04789 2.07932 A14 2.13128 -0.00558 0.00000 -0.02451 -0.02454 2.10673 A15 2.07655 0.00154 0.00000 0.00501 0.00497 2.08153 A16 2.07534 0.00405 0.00000 0.01958 0.01954 2.09488 A17 2.10747 -0.00036 0.00000 0.00120 0.00117 2.10864 A18 2.08549 -0.00019 0.00000 -0.00272 -0.00274 2.08275 A19 2.09022 0.00055 0.00000 0.00157 0.00156 2.09178 A20 2.05725 -0.00096 0.00000 0.00073 0.00023 2.05748 A21 2.11298 0.00065 0.00000 0.00085 0.00035 2.11333 A22 2.11269 0.00035 0.00000 -0.00031 -0.00080 2.11189 A23 2.11077 0.00019 0.00000 0.00378 0.00379 2.11456 A24 2.08801 0.00032 0.00000 0.00057 0.00052 2.08852 A25 2.08432 -0.00050 0.00000 -0.00417 -0.00422 2.08010 A26 2.12698 -0.00633 0.00000 -0.02754 -0.02752 2.09946 A27 2.09166 0.00206 0.00000 0.00746 0.00741 2.09907 A28 2.06435 0.00428 0.00000 0.02034 0.02029 2.08464 A29 2.00063 0.00107 0.00000 0.00746 0.00742 2.00805 A30 2.00013 0.00122 0.00000 0.00834 0.00830 2.00843 A31 1.95629 -0.00123 0.00000 -0.00526 -0.00532 1.95097 D1 -1.02847 0.00133 0.00000 0.01223 0.01211 -1.01636 D2 2.10254 0.00153 0.00000 0.02208 0.02204 2.12458 D3 1.08049 -0.00142 0.00000 -0.02021 -0.02017 1.06031 D4 -2.07168 -0.00122 0.00000 -0.01036 -0.01025 -2.08193 D5 -3.11442 -0.00019 0.00000 -0.00573 -0.00576 -3.12018 D6 0.01659 0.00001 0.00000 0.00412 0.00417 0.02076 D7 -3.07830 -0.00081 0.00000 -0.02287 -0.02299 -3.10129 D8 0.07403 -0.00111 0.00000 -0.03321 -0.03309 0.04094 D9 -2.34693 0.00113 0.00000 0.02758 0.02782 -2.31911 D10 0.85773 0.00092 0.00000 0.03280 0.03256 0.89029 D11 -3.13073 0.00125 0.00000 0.03970 0.03966 -3.09107 D12 0.01657 0.00069 0.00000 0.02369 0.02387 0.04044 D13 -0.04798 0.00100 0.00000 0.03323 0.03340 -0.01458 D14 3.09932 0.00044 0.00000 0.01722 0.01761 3.11693 D15 3.12925 -0.00141 0.00000 -0.03621 -0.03622 3.09303 D16 0.00893 -0.00182 0.00000 -0.05043 -0.05052 -0.04159 D17 0.04849 -0.00081 0.00000 -0.02820 -0.02835 0.02015 D18 -3.07182 -0.00121 0.00000 -0.04242 -0.04265 -3.11447 D19 0.01489 -0.00074 0.00000 -0.01704 -0.01660 -0.00171 D20 -3.13160 -0.00029 0.00000 -0.00581 -0.00551 -3.13710 D21 -3.13241 -0.00019 0.00000 -0.00110 -0.00074 -3.13315 D22 0.00430 0.00026 0.00000 0.01014 0.01035 0.01465 D23 0.01955 -0.00029 0.00000 -0.00756 -0.00733 0.01222 D24 3.13649 0.00173 0.00000 0.05059 0.05065 -3.09604 D25 -3.11714 -0.00075 0.00000 -0.01881 -0.01847 -3.13561 D26 -0.00020 0.00127 0.00000 0.03934 0.03951 0.03931 D27 -0.01896 0.00049 0.00000 0.01251 0.01236 -0.00660 D28 3.10856 0.00104 0.00000 0.02814 0.02787 3.13642 D29 -3.13591 -0.00153 0.00000 -0.04565 -0.04558 3.10170 D30 -0.00839 -0.00099 0.00000 -0.03002 -0.03008 -0.03847 D31 -0.40361 -0.00086 0.00000 -0.02819 -0.02806 -0.43167 D32 -2.70163 -0.00135 0.00000 -0.03641 -0.03632 -2.73795 D33 2.71255 0.00120 0.00000 0.03183 0.03174 2.74429 D34 0.41453 0.00071 0.00000 0.02361 0.02348 0.43801 D35 -0.01607 0.00036 0.00000 0.00690 0.00648 -0.00959 D36 3.10456 0.00073 0.00000 0.02077 0.02052 3.12508 D37 3.13957 -0.00019 0.00000 -0.00873 -0.00899 3.13058 D38 -0.02298 0.00019 0.00000 0.00513 0.00505 -0.01793 Item Value Threshold Converged? Maximum Force 0.030307 0.000450 NO RMS Force 0.007329 0.000300 NO Maximum Displacement 0.199138 0.001800 NO RMS Displacement 0.056820 0.001200 NO Predicted change in Energy=-6.737493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043622 0.024625 -0.001371 2 6 0 -0.022891 0.000717 1.495222 3 8 0 1.231114 -0.027733 2.016100 4 6 0 1.419920 -0.101499 3.382686 5 6 0 2.332855 0.765398 3.954079 6 6 0 2.613311 0.704417 5.305400 7 6 0 1.981273 -0.230841 6.124890 8 6 0 1.071152 -1.108721 5.532659 9 6 0 0.798083 -1.049559 4.180994 10 1 0 0.100240 -1.752667 3.748706 11 1 0 0.567759 -1.849338 6.140917 12 7 0 2.218915 -0.262060 7.494483 13 1 0 3.104109 0.122220 7.782588 14 1 0 2.032358 -1.145835 7.940022 15 1 0 3.328847 1.396749 5.730271 16 1 0 2.836813 1.491381 3.328251 17 8 0 -1.023288 0.006224 2.148404 18 1 0 0.612190 0.891811 -0.334465 19 1 0 0.545890 -0.871155 -0.364309 20 1 0 -0.963044 0.069157 -0.404958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498262 0.000000 3 O 2.341595 1.358179 0.000000 4 C 3.655400 2.377955 1.381538 0.000000 5 C 4.629787 3.490022 2.366148 1.382552 0.000000 6 C 5.935254 4.686385 3.642253 2.402189 1.381464 7 C 6.430462 5.050160 4.181645 2.802059 2.414233 8 C 5.741584 4.327665 3.682433 2.399692 2.756108 9 C 4.383521 2.998407 2.432778 1.386649 2.387694 10 H 4.150308 2.857921 2.693734 2.145200 3.371558 11 H 6.443149 5.035281 4.557675 3.374753 3.838576 12 N 7.810372 6.409826 5.571655 4.191783 3.688239 13 H 8.364576 7.023095 6.064898 4.716533 3.958028 14 H 8.269872 6.861055 6.081529 4.715404 4.430671 15 H 6.747382 5.578413 4.497188 3.376375 2.132009 16 H 4.586903 3.709444 2.570548 2.132561 1.082906 17 O 2.400035 1.194768 2.258535 2.739401 3.885936 18 H 1.089142 2.131931 2.598804 3.931450 4.622584 19 H 1.089228 2.131086 2.616723 3.923808 4.951771 20 H 1.085468 2.121145 3.268828 4.478157 5.508984 6 7 8 9 10 6 C 0.000000 7 C 1.394899 0.000000 8 C 2.391102 1.396328 0.000000 9 C 2.763291 2.418465 1.380242 0.000000 10 H 3.843968 3.391238 2.130687 1.080842 0.000000 11 H 3.376986 2.148910 1.082541 2.129318 2.439383 12 N 2.425223 1.390407 2.425478 3.690275 4.554288 13 H 2.591582 2.033070 3.272661 4.434220 5.367554 14 H 3.271417 2.033354 2.592429 3.957651 4.654939 15 H 1.082511 2.149587 3.378405 3.845706 4.926391 16 H 2.139715 3.393992 3.838945 3.367486 4.264911 17 O 4.866102 4.989592 4.133155 2.926344 2.630015 18 H 5.987293 6.697612 6.215780 4.918621 4.891589 19 H 6.237168 6.676829 5.925080 4.555788 4.229961 20 H 6.767722 7.169235 6.385973 5.038258 4.658599 11 12 13 14 15 11 H 0.000000 12 N 2.660434 0.000000 13 H 3.607658 1.007097 0.000000 14 H 2.424200 1.007158 1.667753 0.000000 15 H 4.281275 2.663839 2.426300 3.609517 0.000000 16 H 4.921392 4.562218 4.667672 5.373126 2.453722 17 O 4.681314 6.258148 6.985191 6.648838 5.805550 18 H 7.031816 8.074986 8.525754 8.639213 6.664549 19 H 6.578396 8.057954 8.596698 8.440791 7.073341 20 H 6.990884 8.522660 9.142235 8.949153 7.604201 16 17 18 19 20 16 H 0.000000 17 O 4.300942 0.000000 18 H 4.327115 3.102207 0.000000 19 H 4.946201 3.089634 1.764464 0.000000 20 H 5.513482 2.554848 1.778507 1.778403 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.884027 0.285092 -0.204532 2 6 0 -2.515163 -0.187921 0.179207 3 8 0 -1.571806 0.598546 -0.400620 4 6 0 -0.228908 0.323784 -0.228063 5 6 0 0.605000 1.374056 0.108055 6 6 0 1.966697 1.180213 0.237080 7 6 0 2.531716 -0.078780 0.033526 8 6 0 1.679841 -1.127803 -0.318032 9 6 0 0.320585 -0.929381 -0.452633 10 1 0 -0.311237 -1.757593 -0.740875 11 1 0 2.088367 -2.115854 -0.487611 12 7 0 3.893721 -0.292122 0.214247 13 1 0 4.471173 0.526297 0.109440 14 1 0 4.271633 -1.082330 -0.282865 15 1 0 2.598463 2.017355 0.505213 16 1 0 0.180858 2.358589 0.261297 17 8 0 -2.272887 -1.117365 0.889775 18 1 0 -4.017289 1.322773 0.098273 19 1 0 -4.006369 0.227882 -1.285355 20 1 0 -4.628551 -0.337268 0.281876 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6065305 0.5720661 0.5187290 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.6444090113 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005577 0.001766 -0.000683 Ang= 0.67 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.462980904 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0055 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 -0.001792343 0.000767359 -0.002720824 2 6 -0.000355259 0.000261227 0.001602297 3 8 0.000083321 -0.001363400 -0.006731078 4 6 0.000201898 -0.000556685 0.010719738 5 6 0.000906971 0.003244858 -0.004549181 6 6 0.000292335 -0.000266038 0.002931227 7 6 0.000406420 -0.000637786 -0.003852687 8 6 0.001253128 0.000489613 0.002683085 9 6 -0.002389009 -0.002328980 -0.004980136 10 1 -0.000494955 0.001456921 -0.000450153 11 1 0.000248305 0.000082843 0.000527124 12 7 -0.000015819 0.000359381 0.002755006 13 1 -0.000053814 0.000009371 -0.000364318 14 1 -0.000126653 0.000024589 -0.000364882 15 1 0.000031229 -0.000228922 0.000548162 16 1 -0.001049041 -0.000543454 -0.000166560 17 8 0.000858390 -0.000491025 0.000577365 18 1 0.000913095 -0.000840351 0.000431893 19 1 0.000960212 0.000623964 0.000584715 20 1 0.000121590 -0.000063485 0.000819209 ------------------------------------------------------------------- Cartesian Forces: Max 0.010719738 RMS 0.002219741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005230890 RMS 0.001121504 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= -6.86D-03 DEPred=-6.74D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4556D-01 Trust test= 1.02D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00949 0.02003 0.02062 0.02088 Eigenvalues --- 0.02094 0.02102 0.02113 0.02123 0.02129 Eigenvalues --- 0.02132 0.02137 0.02144 0.02167 0.04527 Eigenvalues --- 0.07309 0.07369 0.15748 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.21827 0.22079 0.23417 0.24902 Eigenvalues --- 0.24958 0.24985 0.25000 0.25595 0.30910 Eigenvalues --- 0.32197 0.32205 0.32507 0.33298 0.33334 Eigenvalues --- 0.33377 0.33920 0.41633 0.41866 0.44361 Eigenvalues --- 0.44431 0.45446 0.45677 0.46159 0.48136 Eigenvalues --- 0.49307 0.51181 0.51999 0.99798 RFO step: Lambda=-5.67964775D-04 EMin= 5.58270141D-03 Quartic linear search produced a step of 0.07220. Iteration 1 RMS(Cart)= 0.02701343 RMS(Int)= 0.00037269 Iteration 2 RMS(Cart)= 0.00059686 RMS(Int)= 0.00004360 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 0.00092 -0.00238 0.00455 0.00218 2.83348 R2 2.05818 -0.00031 -0.00337 0.00088 -0.00249 2.05570 R3 2.05834 -0.00026 -0.00336 0.00103 -0.00233 2.05601 R4 2.05124 -0.00043 -0.00385 0.00075 -0.00310 2.04814 R5 2.56659 -0.00120 -0.00089 -0.00199 -0.00288 2.56371 R6 2.25778 -0.00042 -0.00217 0.00069 -0.00148 2.25631 R7 2.61073 0.00523 0.00194 0.00982 0.01176 2.62249 R8 2.61265 0.00023 -0.00253 0.00200 -0.00054 2.61211 R9 2.62039 -0.00112 -0.00217 -0.00144 -0.00360 2.61678 R10 2.61059 0.00250 -0.00199 0.00690 0.00490 2.61549 R11 2.04640 -0.00076 -0.00274 -0.00089 -0.00363 2.04276 R12 2.63598 -0.00027 -0.00025 -0.00052 -0.00077 2.63520 R13 2.04565 0.00009 -0.00282 0.00187 -0.00095 2.04470 R14 2.63868 -0.00007 -0.00011 -0.00016 -0.00026 2.63842 R15 2.62749 0.00196 0.00190 0.00318 0.00508 2.63256 R16 2.60828 0.00268 -0.00219 0.00738 0.00519 2.61347 R17 2.04571 0.00013 -0.00281 0.00200 -0.00081 2.04489 R18 2.04249 -0.00045 -0.00298 0.00025 -0.00272 2.03977 R19 1.90314 -0.00016 -0.00169 0.00054 -0.00115 1.90199 R20 1.90325 -0.00015 -0.00167 0.00056 -0.00111 1.90215 A1 1.91917 -0.00039 -0.00056 -0.00350 -0.00410 1.91507 A2 1.91791 -0.00068 -0.00073 -0.00572 -0.00649 1.91142 A3 1.90803 -0.00044 -0.00153 0.00095 -0.00057 1.90746 A4 1.88828 -0.00044 -0.00122 -0.00799 -0.00929 1.87898 A5 1.91533 0.00097 0.00211 0.00839 0.01049 1.92582 A6 1.91505 0.00099 0.00199 0.00787 0.00986 1.92492 A7 1.92030 -0.00024 0.00003 -0.00106 -0.00104 1.91926 A8 2.19345 0.00121 0.00163 0.00420 0.00582 2.19927 A9 2.16944 -0.00096 -0.00166 -0.00314 -0.00481 2.16463 A10 2.10210 -0.00291 0.00323 -0.01432 -0.01109 2.09101 A11 2.05509 -0.00162 -0.00311 -0.00538 -0.00848 2.04660 A12 2.14683 -0.00190 -0.00037 -0.00820 -0.00856 2.13827 A13 2.07932 0.00353 0.00346 0.01383 0.01726 2.09658 A14 2.10673 -0.00196 -0.00177 -0.00769 -0.00949 2.09724 A15 2.08153 0.00013 0.00036 -0.00151 -0.00114 2.08039 A16 2.09488 0.00183 0.00141 0.00918 0.01060 2.10548 A17 2.10864 -0.00070 0.00008 -0.00286 -0.00280 2.10584 A18 2.08275 0.00096 -0.00020 0.00560 0.00541 2.08816 A19 2.09178 -0.00026 0.00011 -0.00274 -0.00262 2.08916 A20 2.05748 0.00160 0.00002 0.00706 0.00698 2.06446 A21 2.11333 -0.00068 0.00003 -0.00320 -0.00325 2.11008 A22 2.11189 -0.00094 -0.00006 -0.00425 -0.00439 2.10750 A23 2.11456 -0.00012 0.00027 -0.00038 -0.00011 2.11444 A24 2.08852 -0.00051 0.00004 -0.00377 -0.00374 2.08479 A25 2.08010 0.00064 -0.00030 0.00413 0.00382 2.08392 A26 2.09946 -0.00235 -0.00199 -0.00963 -0.01167 2.08779 A27 2.09907 0.00021 0.00053 -0.00129 -0.00079 2.09828 A28 2.08464 0.00214 0.00146 0.01101 0.01244 2.09708 A29 2.00805 -0.00035 0.00054 -0.00345 -0.00292 2.00512 A30 2.00843 -0.00040 0.00060 -0.00387 -0.00328 2.00515 A31 1.95097 0.00039 -0.00038 0.00171 0.00131 1.95228 D1 -1.01636 0.00066 0.00087 0.01285 0.01369 -1.00267 D2 2.12458 0.00060 0.00159 0.00531 0.00687 2.13144 D3 1.06031 -0.00054 -0.00146 -0.00265 -0.00407 1.05624 D4 -2.08193 -0.00059 -0.00074 -0.01019 -0.01090 -2.09283 D5 -3.12018 -0.00002 -0.00042 0.00409 0.00368 -3.11650 D6 0.02076 -0.00007 0.00030 -0.00345 -0.00315 0.01761 D7 -3.10129 -0.00098 -0.00166 -0.04715 -0.04880 3.13309 D8 0.04094 -0.00093 -0.00239 -0.03974 -0.04214 -0.00120 D9 -2.31911 -0.00002 0.00201 -0.00745 -0.00542 -2.32454 D10 0.89029 -0.00025 0.00235 -0.01229 -0.00996 0.88034 D11 -3.09107 0.00036 0.00286 0.01286 0.01573 -3.07534 D12 0.04044 0.00030 0.00172 0.01109 0.01286 0.05330 D13 -0.01458 0.00038 0.00241 0.01665 0.01914 0.00456 D14 3.11693 0.00031 0.00127 0.01488 0.01628 3.13320 D15 3.09303 -0.00035 -0.00262 -0.01351 -0.01611 3.07692 D16 -0.04159 -0.00067 -0.00365 -0.02793 -0.03155 -0.07313 D17 0.02015 -0.00039 -0.00205 -0.01769 -0.01979 0.00036 D18 -3.11447 -0.00071 -0.00308 -0.03210 -0.03522 3.13350 D19 -0.00171 -0.00012 -0.00120 -0.00440 -0.00547 -0.00718 D20 -3.13710 -0.00009 -0.00040 -0.00377 -0.00409 -3.14119 D21 -3.13315 -0.00005 -0.00005 -0.00255 -0.00250 -3.13564 D22 0.01465 -0.00001 0.00075 -0.00192 -0.00111 0.01354 D23 0.01222 -0.00016 -0.00053 -0.00694 -0.00744 0.00478 D24 -3.09604 0.00025 0.00366 0.00657 0.01025 -3.08580 D25 -3.13561 -0.00019 -0.00133 -0.00754 -0.00880 3.13878 D26 0.03931 0.00021 0.00285 0.00597 0.00889 0.04820 D27 -0.00660 0.00015 0.00089 0.00590 0.00677 0.00017 D28 3.13642 0.00031 0.00201 0.01233 0.01427 -3.13249 D29 3.10170 -0.00025 -0.00329 -0.00758 -0.01087 3.09083 D30 -0.03847 -0.00009 -0.00217 -0.00115 -0.00337 -0.04184 D31 -0.43167 -0.00032 -0.00203 -0.01095 -0.01291 -0.44458 D32 -2.73795 -0.00012 -0.00262 -0.00585 -0.00841 -2.74636 D33 2.74429 0.00005 0.00229 0.00277 0.00500 2.74929 D34 0.43801 0.00025 0.00170 0.00787 0.00950 0.44751 D35 -0.00959 0.00015 0.00047 0.00652 0.00687 -0.00273 D36 3.12508 0.00046 0.00148 0.02077 0.02224 -3.13587 D37 3.13058 -0.00001 -0.00065 0.00012 -0.00064 3.12994 D38 -0.01793 0.00030 0.00036 0.01437 0.01473 -0.00320 Item Value Threshold Converged? Maximum Force 0.005231 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.142608 0.001800 NO RMS Displacement 0.026960 0.001200 NO Predicted change in Energy=-3.265016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046527 0.041166 0.001959 2 6 0 -0.015091 -0.035974 1.498118 3 8 0 1.239885 -0.054044 2.013116 4 6 0 1.420616 -0.113094 3.387789 5 6 0 2.333758 0.762617 3.944534 6 6 0 2.619101 0.702606 5.297529 7 6 0 1.986510 -0.231825 6.116840 8 6 0 1.065459 -1.105346 5.535487 9 6 0 0.783258 -1.050866 4.182691 10 1 0 0.064379 -1.730526 3.750971 11 1 0 0.557277 -1.832369 6.155287 12 7 0 2.220141 -0.253573 7.490031 13 1 0 3.107741 0.126093 7.774700 14 1 0 2.027952 -1.133977 7.938515 15 1 0 3.335006 1.392422 5.724583 16 1 0 2.828366 1.483462 3.308710 17 8 0 -1.008969 -0.069241 2.158954 18 1 0 0.606371 0.924530 -0.297390 19 1 0 0.571643 -0.829362 -0.385557 20 1 0 -0.960705 0.080593 -0.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499413 0.000000 3 O 2.340495 1.356655 0.000000 4 C 3.657288 2.374459 1.387760 0.000000 5 C 4.614739 3.484220 2.365137 1.382268 0.000000 6 C 5.924416 4.681879 3.641721 2.397675 1.384059 7 C 6.421046 5.037595 4.174879 2.789634 2.414210 8 C 5.742181 4.314104 3.680049 2.392343 2.762064 9 C 4.383357 2.978976 2.430888 1.384742 2.397810 10 H 4.146601 2.820136 2.685619 2.141814 3.376879 11 H 6.452476 5.024327 4.559164 3.370506 3.844122 12 N 7.802736 6.398956 5.567523 4.181790 3.690000 13 H 8.354265 7.012405 6.059471 4.706229 3.959088 14 H 8.264135 6.845316 6.074345 4.703209 4.431983 15 H 6.737092 5.579111 4.500754 3.375215 2.137224 16 H 4.555595 3.697591 2.562374 2.130025 1.080984 17 O 2.403932 1.193987 2.253629 2.723020 3.879962 18 H 1.087827 2.128998 2.587930 3.914103 4.583012 19 H 1.087995 2.126488 2.607929 3.933438 4.938536 20 H 1.083827 2.120516 3.265884 4.475211 5.491946 6 7 8 9 10 6 C 0.000000 7 C 1.394490 0.000000 8 C 2.395645 1.396190 0.000000 9 C 2.772697 2.420657 1.382991 0.000000 10 H 3.852088 3.396768 2.139511 1.079401 0.000000 11 H 3.378308 2.146143 1.082111 2.133765 2.456432 12 N 2.424976 1.393093 2.424675 3.693076 4.561718 13 H 2.589886 2.033165 3.271304 4.437452 5.375824 14 H 3.270673 2.033248 2.588776 3.957574 4.663370 15 H 1.082008 2.147204 3.380155 3.854674 4.934061 16 H 2.146842 3.396546 3.842955 3.371814 4.262035 17 O 4.858939 4.966306 4.096064 2.875965 2.538988 18 H 5.950080 6.662153 6.193029 4.899449 4.871581 19 H 6.231892 6.681323 5.948006 4.578507 4.263834 20 H 6.754375 7.155743 6.379488 5.028792 4.640128 11 12 13 14 15 11 H 0.000000 12 N 2.653160 0.000000 13 H 3.600408 1.006487 0.000000 14 H 2.414651 1.006572 1.667500 0.000000 15 H 4.277916 2.658765 2.420375 3.604522 0.000000 16 H 4.924996 4.568443 4.676063 5.378359 2.470104 17 O 4.640304 6.235504 6.965777 6.615125 5.806917 18 H 7.017118 8.039658 8.488403 8.607467 6.627860 19 H 6.617316 8.066844 8.598516 8.455993 7.064440 20 H 6.991922 8.510208 9.127953 8.937358 7.592050 16 17 18 19 20 16 H 0.000000 17 O 4.296273 0.000000 18 H 4.272426 3.103309 0.000000 19 H 4.908112 3.090413 1.756450 0.000000 20 H 5.481987 2.560097 1.782621 1.782196 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.881575 0.306884 -0.168065 2 6 0 -2.508994 -0.196389 0.165067 3 8 0 -1.571972 0.597328 -0.411577 4 6 0 -0.224770 0.320873 -0.225850 5 6 0 0.598177 1.379160 0.110977 6 6 0 1.963337 1.186931 0.233472 7 6 0 2.525228 -0.072757 0.028365 8 6 0 1.676426 -1.128940 -0.308322 9 6 0 0.312772 -0.937701 -0.436922 10 1 0 -0.329283 -1.766831 -0.692686 11 1 0 2.091338 -2.116240 -0.463413 12 7 0 3.889132 -0.286660 0.214694 13 1 0 4.465312 0.530885 0.102201 14 1 0 4.264563 -1.080338 -0.277560 15 1 0 2.599643 2.021165 0.497877 16 1 0 0.163603 2.356938 0.264671 17 8 0 -2.254858 -1.146790 0.841645 18 1 0 -3.984377 1.338493 0.161453 19 1 0 -4.023311 0.289273 -1.246644 20 1 0 -4.620381 -0.319402 0.318361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6065383 0.5755695 0.5196594 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.1729637338 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.53D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002993 -0.000346 -0.000240 Ang= -0.35 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463304894 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0055 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 -0.000785637 -0.000226920 -0.000183804 2 6 0.001628108 0.001537198 0.000254456 3 8 0.000307308 -0.000267112 -0.003104754 4 6 0.000022304 -0.000056263 0.003678005 5 6 0.000471068 -0.000019378 -0.000604659 6 6 -0.000257203 -0.000157207 0.000429427 7 6 -0.000462320 -0.000058087 -0.001618263 8 6 0.000482895 0.000581334 0.000518486 9 6 -0.000024050 -0.001064068 -0.000096450 10 1 0.000086083 0.000114804 -0.000069812 11 1 -0.000073424 -0.000216177 0.000432361 12 7 -0.000312747 0.000429472 0.000708600 13 1 0.000507461 0.000037289 0.000011826 14 1 0.000015916 -0.000463101 0.000059066 15 1 0.000177679 0.000217459 0.000334783 16 1 -0.000019616 0.000127806 -0.000402188 17 8 -0.002193566 -0.000351757 -0.000025326 18 1 0.000417926 0.000386689 0.000072739 19 1 0.000438732 -0.000449009 -0.000213166 20 1 -0.000426916 -0.000102972 -0.000181326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678005 RMS 0.000842864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470666 RMS 0.000636362 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.24D-04 DEPred=-3.27D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3416D-01 Trust test= 9.92D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00945 0.01884 0.02004 0.02087 Eigenvalues --- 0.02098 0.02102 0.02117 0.02123 0.02126 Eigenvalues --- 0.02133 0.02137 0.02165 0.02474 0.04557 Eigenvalues --- 0.07120 0.07368 0.14584 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16089 0.19701 0.22034 0.23239 0.24909 Eigenvalues --- 0.24965 0.24993 0.25231 0.30274 0.30958 Eigenvalues --- 0.32198 0.32206 0.32772 0.33262 0.33334 Eigenvalues --- 0.33462 0.34370 0.41726 0.42063 0.44163 Eigenvalues --- 0.44430 0.45135 0.45629 0.46167 0.47552 Eigenvalues --- 0.48294 0.50375 0.52902 1.01433 RFO step: Lambda=-1.75781905D-04 EMin= 5.58466467D-03 Quartic linear search produced a step of 0.01777. Iteration 1 RMS(Cart)= 0.01571533 RMS(Int)= 0.00011657 Iteration 2 RMS(Cart)= 0.00023845 RMS(Int)= 0.00004514 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83348 0.00049 0.00004 0.00174 0.00178 2.83526 R2 2.05570 0.00052 -0.00004 0.00048 0.00044 2.05614 R3 2.05601 0.00065 -0.00004 0.00092 0.00088 2.05689 R4 2.04814 0.00045 -0.00006 0.00002 -0.00004 2.04810 R5 2.56371 0.00091 -0.00005 0.00093 0.00088 2.56459 R6 2.25631 0.00181 -0.00003 0.00113 0.00110 2.25741 R7 2.62249 0.00347 0.00021 0.01002 0.01023 2.63272 R8 2.61211 0.00010 -0.00001 -0.00026 -0.00027 2.61184 R9 2.61678 0.00061 -0.00006 0.00024 0.00018 2.61697 R10 2.61549 0.00033 0.00009 0.00155 0.00163 2.61712 R11 2.04276 0.00031 -0.00006 -0.00040 -0.00046 2.04230 R12 2.63520 -0.00026 -0.00001 -0.00091 -0.00093 2.63428 R13 2.04470 0.00039 -0.00002 0.00047 0.00045 2.04515 R14 2.63842 -0.00043 0.00000 -0.00111 -0.00112 2.63730 R15 2.63256 0.00081 0.00009 0.00320 0.00329 2.63585 R16 2.61347 0.00054 0.00009 0.00210 0.00219 2.61567 R17 2.04489 0.00043 -0.00001 0.00065 0.00063 2.04553 R18 2.03977 -0.00010 -0.00005 -0.00146 -0.00151 2.03827 R19 1.90199 0.00045 -0.00002 0.00047 0.00045 1.90243 R20 1.90215 0.00044 -0.00002 0.00046 0.00044 1.90258 A1 1.91507 -0.00036 -0.00007 -0.00365 -0.00374 1.91133 A2 1.91142 0.00000 -0.00012 -0.00197 -0.00209 1.90932 A3 1.90746 0.00015 -0.00001 0.00106 0.00105 1.90851 A4 1.87898 0.00000 -0.00017 -0.00353 -0.00371 1.87527 A5 1.92582 0.00019 0.00019 0.00462 0.00481 1.93063 A6 1.92492 0.00002 0.00018 0.00334 0.00352 1.92844 A7 1.91926 -0.00064 -0.00002 -0.00275 -0.00300 1.91627 A8 2.19927 -0.00106 0.00010 -0.00255 -0.00268 2.19659 A9 2.16463 0.00170 -0.00009 0.00557 0.00525 2.16988 A10 2.09101 0.00233 -0.00020 0.00732 0.00712 2.09813 A11 2.04660 -0.00148 -0.00015 -0.00898 -0.00914 2.03746 A12 2.13827 0.00116 -0.00015 0.00220 0.00203 2.14030 A13 2.09658 0.00031 0.00031 0.00629 0.00660 2.10317 A14 2.09724 -0.00019 -0.00017 -0.00324 -0.00341 2.09383 A15 2.08039 -0.00019 -0.00002 -0.00164 -0.00167 2.07872 A16 2.10548 0.00037 0.00019 0.00494 0.00512 2.11060 A17 2.10584 -0.00016 -0.00005 -0.00160 -0.00165 2.10419 A18 2.08816 0.00029 0.00010 0.00304 0.00314 2.09130 A19 2.08916 -0.00012 -0.00005 -0.00143 -0.00148 2.08768 A20 2.06446 0.00055 0.00012 0.00372 0.00384 2.06830 A21 2.11008 -0.00026 -0.00006 -0.00166 -0.00172 2.10836 A22 2.10750 -0.00029 -0.00008 -0.00208 -0.00216 2.10534 A23 2.11444 -0.00005 0.00000 -0.00023 -0.00024 2.11421 A24 2.08479 -0.00020 -0.00007 -0.00224 -0.00231 2.08248 A25 2.08392 0.00026 0.00007 0.00248 0.00254 2.08647 A26 2.08779 -0.00046 -0.00021 -0.00491 -0.00512 2.08267 A27 2.09828 0.00010 -0.00001 -0.00008 -0.00011 2.09818 A28 2.09708 0.00036 0.00022 0.00495 0.00516 2.10224 A29 2.00512 -0.00015 -0.00005 -0.00267 -0.00273 2.00239 A30 2.00515 -0.00021 -0.00006 -0.00313 -0.00320 2.00195 A31 1.95228 0.00005 0.00002 -0.00101 -0.00100 1.95128 D1 -1.00267 -0.00012 0.00024 -0.02174 -0.02148 -1.02415 D2 2.13144 0.00026 0.00012 0.01705 0.01714 2.14858 D3 1.05624 -0.00034 -0.00007 -0.02937 -0.02941 1.02684 D4 -2.09283 0.00005 -0.00019 0.00942 0.00921 -2.08362 D5 -3.11650 -0.00023 0.00007 -0.02582 -0.02573 3.14095 D6 0.01761 0.00016 -0.00006 0.01297 0.01289 0.03050 D7 3.13309 0.00020 -0.00087 0.00847 0.00769 3.14078 D8 -0.00120 -0.00016 -0.00075 -0.02935 -0.03017 -0.03138 D9 -2.32454 0.00044 -0.00010 0.01946 0.01938 -2.30516 D10 0.88034 0.00063 -0.00018 0.02812 0.02793 0.90827 D11 -3.07534 -0.00005 0.00028 0.00380 0.00407 -3.07127 D12 0.05330 0.00008 0.00023 0.00868 0.00888 0.06219 D13 0.00456 -0.00020 0.00034 -0.00478 -0.00445 0.00011 D14 3.13320 -0.00007 0.00029 0.00009 0.00037 3.13357 D15 3.07692 -0.00008 -0.00029 -0.00624 -0.00657 3.07035 D16 -0.07313 -0.00013 -0.00056 -0.01286 -0.01343 -0.08657 D17 0.00036 0.00018 -0.00035 0.00320 0.00286 0.00322 D18 3.13350 0.00013 -0.00063 -0.00341 -0.00401 3.12948 D19 -0.00718 0.00013 -0.00010 0.00486 0.00475 -0.00243 D20 -3.14119 0.00009 -0.00007 0.00337 0.00330 -3.13789 D21 -3.13564 0.00000 -0.00004 -0.00003 -0.00010 -3.13574 D22 0.01354 -0.00003 -0.00002 -0.00152 -0.00156 0.01198 D23 0.00478 -0.00003 -0.00013 -0.00327 -0.00341 0.00137 D24 -3.08580 -0.00011 0.00018 -0.00260 -0.00242 -3.08821 D25 3.13878 0.00001 -0.00016 -0.00176 -0.00193 3.13684 D26 0.04820 -0.00008 0.00016 -0.00110 -0.00094 0.04726 D27 0.00017 0.00001 0.00012 0.00172 0.00185 0.00202 D28 -3.13249 -0.00005 0.00025 0.00146 0.00172 -3.13077 D29 3.09083 0.00009 -0.00019 0.00107 0.00087 3.09170 D30 -0.04184 0.00003 -0.00006 0.00080 0.00074 -0.04109 D31 -0.44458 -0.00012 -0.00023 -0.00557 -0.00580 -0.45038 D32 -2.74636 0.00018 -0.00015 0.00198 0.00182 -2.74454 D33 2.74929 -0.00022 0.00009 -0.00506 -0.00497 2.74433 D34 0.44751 0.00007 0.00017 0.00249 0.00265 0.45017 D35 -0.00273 -0.00008 0.00012 -0.00170 -0.00158 -0.00430 D36 -3.13587 -0.00003 0.00040 0.00493 0.00533 -3.13053 D37 3.12994 -0.00003 -0.00001 -0.00146 -0.00147 3.12847 D38 -0.00320 0.00003 0.00026 0.00517 0.00544 0.00224 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.039263 0.001800 NO RMS Displacement 0.015775 0.001200 NO Predicted change in Energy=-8.841495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055862 0.044848 -0.004790 2 6 0 -0.023578 -0.015317 1.492252 3 8 0 1.227043 -0.058737 2.017461 4 6 0 1.406099 -0.117635 3.397825 5 6 0 2.322439 0.761129 3.944058 6 6 0 2.614627 0.703765 5.296591 7 6 0 1.989401 -0.233331 6.117675 8 6 0 1.066622 -1.109976 5.545249 9 6 0 0.774426 -1.058943 4.193253 10 1 0 0.051809 -1.735111 3.764291 11 1 0 0.565872 -1.836242 6.172526 12 7 0 2.232122 -0.254365 7.491067 13 1 0 3.123272 0.124007 7.767078 14 1 0 2.046295 -1.137327 7.937719 15 1 0 3.329966 1.395253 5.722497 16 1 0 2.807589 1.481652 3.301040 17 8 0 -1.027373 -0.054551 2.138667 18 1 0 0.622669 0.924241 -0.303578 19 1 0 0.590198 -0.828678 -0.373818 20 1 0 -0.946134 0.078610 -0.416495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500355 0.000000 3 O 2.339208 1.357123 0.000000 4 C 3.664332 2.384460 1.393174 0.000000 5 C 4.609103 3.481094 2.363016 1.382127 0.000000 6 C 5.923351 4.685104 3.641358 2.395944 1.384922 7 C 6.426549 5.049173 4.174138 2.784100 2.413395 8 C 5.758315 4.337464 3.684579 2.389857 2.764403 9 C 4.399802 3.003560 2.437077 1.384838 2.402312 10 H 4.168243 2.850532 2.691249 2.141174 3.379243 11 H 6.477488 5.056499 4.567410 3.370246 3.846808 12 N 7.811115 6.413354 5.568556 4.177995 3.690618 13 H 8.355669 7.021077 6.056994 4.700793 3.957618 14 H 8.273017 6.862020 6.073218 4.696836 4.430544 15 H 6.733882 5.579510 4.501517 3.375529 2.140110 16 H 4.534856 3.678061 2.553135 2.128675 1.080739 17 O 2.403682 1.194569 2.257676 2.740665 3.891787 18 H 1.088060 2.127301 2.592052 3.924238 4.578016 19 H 1.088460 2.126146 2.591640 3.923846 4.916523 20 H 1.083807 2.122086 3.265840 4.485594 5.492161 6 7 8 9 10 6 C 0.000000 7 C 1.394000 0.000000 8 C 2.397458 1.395600 0.000000 9 C 2.776838 2.420991 1.384152 0.000000 10 H 3.855398 3.398238 2.143000 1.078604 0.000000 11 H 3.378801 2.144473 1.082446 2.136635 2.464565 12 N 2.424882 1.394834 2.424184 3.694293 4.564562 13 H 2.588078 2.033196 3.269411 4.437192 5.377035 14 H 3.269278 2.032979 2.585425 3.955353 4.663992 15 H 1.082248 2.146059 3.380875 3.859073 4.937617 16 H 2.150480 3.397651 3.844994 3.374080 4.261043 17 O 4.879722 4.996538 4.135642 2.911461 2.575183 18 H 5.947974 6.666365 6.208374 4.917066 4.893423 19 H 6.212909 6.667210 5.944869 4.576582 4.270297 20 H 6.760858 7.170081 6.403618 5.050162 4.665239 11 12 13 14 15 11 H 0.000000 12 N 2.649014 0.000000 13 H 3.595201 1.006725 0.000000 14 H 2.407497 1.006803 1.667322 0.000000 15 H 4.276132 2.656001 2.416424 3.601247 0.000000 16 H 4.927388 4.571788 4.678499 5.379351 2.478668 17 O 4.688803 6.269962 6.995624 6.651981 5.825133 18 H 7.040128 8.045865 8.486983 8.613695 6.623057 19 H 6.623473 8.054947 8.578943 8.443763 7.043952 20 H 7.026238 8.528877 9.139639 8.956899 7.596434 16 17 18 19 20 16 H 0.000000 17 O 4.291616 0.000000 18 H 4.251806 3.105677 0.000000 19 H 4.874323 3.086809 1.754626 0.000000 20 H 5.466172 2.559919 1.785773 1.784743 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882601 0.318461 -0.183670 2 6 0 -2.516804 -0.187382 0.176591 3 8 0 -1.570084 0.584784 -0.414395 4 6 0 -0.218500 0.306359 -0.222997 5 6 0 0.594580 1.372487 0.112480 6 6 0 1.961527 1.187815 0.236422 7 6 0 2.528790 -0.068424 0.028304 8 6 0 1.688918 -1.130962 -0.308340 9 6 0 0.322682 -0.950228 -0.437216 10 1 0 -0.317406 -1.781401 -0.687867 11 1 0 2.114200 -2.114276 -0.462991 12 7 0 3.895855 -0.274342 0.213487 13 1 0 4.465237 0.547569 0.096179 14 1 0 4.273369 -1.064693 -0.282981 15 1 0 2.595598 2.023505 0.502578 16 1 0 0.149152 2.344929 0.267230 17 8 0 -2.280593 -1.143963 0.851982 18 1 0 -3.983326 1.353136 0.137540 19 1 0 -4.001326 0.299595 -1.265471 20 1 0 -4.632619 -0.303302 0.291222 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6039046 0.5728158 0.5178412 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.4571390509 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001568 0.000604 -0.000080 Ang= 0.19 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463309335 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0055 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 0.000129847 0.001320526 0.000515351 2 6 0.001103183 -0.004351192 0.000034820 3 8 -0.000412548 0.000833054 -0.000125858 4 6 -0.000244600 0.000228455 -0.000825039 5 6 -0.000152186 -0.000424190 0.001232733 6 6 -0.000063130 0.000090306 -0.000652355 7 6 -0.000250296 -0.000089057 -0.000005719 8 6 -0.000063732 0.000161626 -0.000323673 9 6 0.000471135 0.000751770 0.000463869 10 1 -0.000171952 -0.000466275 -0.000253104 11 1 -0.000107561 -0.000147829 0.000080353 12 7 -0.000364173 0.000363067 -0.000181268 13 1 0.000376540 -0.000043246 0.000080002 14 1 0.000106636 -0.000315476 0.000128412 15 1 0.000116167 0.000167865 0.000058259 16 1 0.000241107 0.000181101 -0.000210516 17 8 -0.000398860 0.001531057 0.000710447 18 1 -0.000023178 0.000482524 -0.000502857 19 1 -0.000042881 -0.000373290 0.000071768 20 1 -0.000249518 0.000099206 -0.000295626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351192 RMS 0.000731714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942926 RMS 0.000406352 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.44D-06 DEPred=-8.84D-05 R= 5.02D-02 Trust test= 5.02D-02 RLast= 7.62D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00553 0.01136 0.02001 0.02047 0.02092 Eigenvalues --- 0.02102 0.02110 0.02118 0.02123 0.02132 Eigenvalues --- 0.02136 0.02142 0.02463 0.02707 0.04526 Eigenvalues --- 0.07193 0.07408 0.13787 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16040 Eigenvalues --- 0.16238 0.19141 0.22031 0.23191 0.24896 Eigenvalues --- 0.24964 0.25058 0.25113 0.30725 0.31945 Eigenvalues --- 0.32199 0.32252 0.32627 0.33316 0.33335 Eigenvalues --- 0.33414 0.34692 0.41529 0.41783 0.43540 Eigenvalues --- 0.44430 0.44528 0.45734 0.46158 0.46422 Eigenvalues --- 0.48517 0.50153 0.53553 0.99693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.11807986D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51461 0.48539 Iteration 1 RMS(Cart)= 0.02174330 RMS(Int)= 0.00030722 Iteration 2 RMS(Cart)= 0.00051125 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83526 0.00028 -0.00086 0.00209 0.00122 2.83648 R2 2.05614 0.00053 -0.00021 0.00070 0.00049 2.05663 R3 2.05689 0.00026 -0.00043 0.00074 0.00031 2.05720 R4 2.04810 0.00033 0.00002 -0.00021 -0.00019 2.04791 R5 2.56459 -0.00079 -0.00043 -0.00010 -0.00053 2.56406 R6 2.25741 0.00066 -0.00053 0.00112 0.00059 2.25800 R7 2.63272 -0.00042 -0.00497 0.01111 0.00615 2.63886 R8 2.61184 0.00018 0.00013 -0.00047 -0.00035 2.61150 R9 2.61697 -0.00025 -0.00009 -0.00057 -0.00066 2.61630 R10 2.61712 -0.00050 -0.00079 0.00110 0.00031 2.61743 R11 2.04230 0.00035 0.00022 -0.00051 -0.00028 2.04202 R12 2.63428 0.00016 0.00045 -0.00085 -0.00040 2.63388 R13 2.04515 0.00020 -0.00022 0.00034 0.00012 2.04527 R14 2.63730 -0.00009 0.00054 -0.00129 -0.00075 2.63655 R15 2.63585 0.00005 -0.00160 0.00400 0.00240 2.63826 R16 2.61567 -0.00035 -0.00106 0.00183 0.00076 2.61643 R17 2.04553 0.00020 -0.00031 0.00053 0.00022 2.04574 R18 2.03827 0.00051 0.00073 -0.00135 -0.00062 2.03765 R19 1.90243 0.00032 -0.00022 0.00055 0.00033 1.90277 R20 1.90258 0.00033 -0.00021 0.00054 0.00033 1.90291 A1 1.91133 0.00058 0.00181 -0.00211 -0.00030 1.91103 A2 1.90932 -0.00036 0.00102 -0.00373 -0.00271 1.90662 A3 1.90851 0.00017 -0.00051 0.00111 0.00060 1.90911 A4 1.87527 0.00008 0.00180 -0.00375 -0.00194 1.87333 A5 1.93063 -0.00040 -0.00233 0.00449 0.00215 1.93278 A6 1.92844 -0.00006 -0.00171 0.00379 0.00209 1.93052 A7 1.91627 0.00059 0.00145 -0.00145 -0.00047 1.91580 A8 2.19659 0.00009 0.00130 -0.00162 -0.00079 2.19580 A9 2.16988 -0.00064 -0.00255 0.00430 0.00128 2.17116 A10 2.09813 -0.00194 -0.00346 0.00349 0.00004 2.09817 A11 2.03746 0.00088 0.00444 -0.00855 -0.00410 2.03336 A12 2.14030 -0.00060 -0.00098 0.00054 -0.00044 2.13986 A13 2.10317 -0.00027 -0.00320 0.00761 0.00441 2.10759 A14 2.09383 0.00017 0.00166 -0.00390 -0.00224 2.09159 A15 2.07872 -0.00005 0.00081 -0.00183 -0.00102 2.07770 A16 2.11060 -0.00012 -0.00249 0.00576 0.00328 2.11388 A17 2.10419 -0.00005 0.00080 -0.00195 -0.00114 2.10304 A18 2.09130 0.00000 -0.00152 0.00349 0.00197 2.09327 A19 2.08768 0.00004 0.00072 -0.00154 -0.00082 2.08686 A20 2.06830 -0.00005 -0.00186 0.00426 0.00239 2.07069 A21 2.10836 0.00000 0.00083 -0.00194 -0.00110 2.10726 A22 2.10534 0.00005 0.00105 -0.00236 -0.00131 2.10402 A23 2.11421 -0.00006 0.00011 -0.00037 -0.00026 2.11395 A24 2.08248 0.00008 0.00112 -0.00232 -0.00120 2.08128 A25 2.08647 -0.00002 -0.00123 0.00270 0.00147 2.08794 A26 2.08267 0.00026 0.00249 -0.00565 -0.00317 2.07950 A27 2.09818 -0.00014 0.00005 -0.00039 -0.00034 2.09784 A28 2.10224 -0.00011 -0.00250 0.00595 0.00345 2.10569 A29 2.00239 -0.00004 0.00133 -0.00345 -0.00213 2.00027 A30 2.00195 -0.00004 0.00155 -0.00396 -0.00241 1.99954 A31 1.95128 -0.00010 0.00049 -0.00199 -0.00151 1.94977 D1 -1.02415 0.00070 0.01043 0.01965 0.03006 -0.99410 D2 2.14858 -0.00085 -0.00832 -0.02332 -0.03161 2.11697 D3 1.02684 0.00092 0.01427 0.01171 0.02596 1.05280 D4 -2.08362 -0.00064 -0.00447 -0.03126 -0.03570 -2.11932 D5 3.14095 0.00073 0.01249 0.01475 0.02721 -3.11502 D6 0.03050 -0.00083 -0.00626 -0.02822 -0.03445 -0.00395 D7 3.14078 -0.00096 -0.00373 -0.03973 -0.04353 3.09725 D8 -0.03138 0.00058 0.01465 0.00232 0.01703 -0.01435 D9 -2.30516 0.00001 -0.00941 0.02104 0.01163 -2.29353 D10 0.90827 -0.00010 -0.01356 0.02699 0.01344 0.92171 D11 -3.07127 -0.00009 -0.00198 0.00275 0.00078 -3.07049 D12 0.06219 -0.00012 -0.00431 0.00702 0.00271 0.06490 D13 0.00011 0.00000 0.00216 -0.00336 -0.00120 -0.00109 D14 3.13357 -0.00003 -0.00018 0.00091 0.00074 3.13431 D15 3.07035 0.00017 0.00319 -0.00476 -0.00156 3.06879 D16 -0.08657 0.00023 0.00652 -0.01136 -0.00483 -0.09140 D17 0.00322 0.00001 -0.00139 0.00207 0.00068 0.00390 D18 3.12948 0.00007 0.00195 -0.00454 -0.00260 3.12689 D19 -0.00243 0.00000 -0.00231 0.00436 0.00206 -0.00037 D20 -3.13789 -0.00001 -0.00160 0.00299 0.00139 -3.13650 D21 -3.13574 0.00002 0.00005 0.00005 0.00010 -3.13564 D22 0.01198 0.00001 0.00075 -0.00132 -0.00056 0.01142 D23 0.00137 0.00000 0.00165 -0.00401 -0.00236 -0.00099 D24 -3.08821 -0.00008 0.00117 -0.00294 -0.00177 -3.08999 D25 3.13684 0.00001 0.00094 -0.00263 -0.00169 3.13515 D26 0.04726 -0.00007 0.00046 -0.00156 -0.00110 0.04616 D27 0.00202 0.00001 -0.00090 0.00275 0.00186 0.00387 D28 -3.13077 -0.00004 -0.00083 0.00199 0.00116 -3.12961 D29 3.09170 0.00008 -0.00042 0.00170 0.00127 3.09297 D30 -0.04109 0.00004 -0.00036 0.00094 0.00058 -0.04051 D31 -0.45038 -0.00009 0.00282 -0.00788 -0.00507 -0.45545 D32 -2.74454 0.00014 -0.00088 0.00267 0.00179 -2.74275 D33 2.74433 -0.00017 0.00241 -0.00699 -0.00458 2.73975 D34 0.45017 0.00006 -0.00129 0.00357 0.00228 0.45244 D35 -0.00430 -0.00002 0.00077 -0.00178 -0.00102 -0.00532 D36 -3.13053 -0.00007 -0.00259 0.00489 0.00231 -3.12823 D37 3.12847 0.00003 0.00072 -0.00105 -0.00033 3.12814 D38 0.00224 -0.00003 -0.00264 0.00563 0.00299 0.00523 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.092130 0.001800 NO RMS Displacement 0.021785 0.001200 NO Predicted change in Energy=-9.191153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060588 0.062366 -0.005801 2 6 0 -0.023298 -0.044384 1.489049 3 8 0 1.225912 -0.092420 2.016492 4 6 0 1.402914 -0.139709 3.400848 5 6 0 2.315769 0.748829 3.936538 6 6 0 2.608057 0.704601 5.289710 7 6 0 1.987792 -0.229897 6.117133 8 6 0 1.068480 -1.115630 5.554164 9 6 0 0.774831 -1.078367 4.201622 10 1 0 0.053947 -1.758424 3.776735 11 1 0 0.572588 -1.838123 6.189802 12 7 0 2.232130 -0.239285 7.491659 13 1 0 3.124118 0.141984 7.761548 14 1 0 2.052103 -1.121346 7.942838 15 1 0 3.319202 1.402842 5.711760 16 1 0 2.794743 1.465511 3.284908 17 8 0 -1.029135 -0.052926 2.133996 18 1 0 0.646348 0.939214 -0.274989 19 1 0 0.581518 -0.808908 -0.399012 20 1 0 -0.939378 0.127362 -0.418431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501002 0.000000 3 O 2.339146 1.356845 0.000000 4 C 3.667142 2.387078 1.396426 0.000000 5 C 4.593377 3.477157 2.362640 1.381944 0.000000 6 C 5.911387 4.682951 3.641363 2.394375 1.385085 7 C 6.425718 5.049561 4.173083 2.780004 2.412565 8 C 5.772065 4.343352 3.686037 2.387685 2.765620 9 C 4.417445 3.010678 2.439335 1.384488 2.404871 10 H 4.197963 2.859617 2.692123 2.140383 3.380487 11 H 6.500730 5.066523 4.570648 3.369320 3.848142 12 N 7.811433 6.415315 5.568797 4.175195 3.690833 13 H 8.350046 7.020342 6.055064 4.696552 3.956310 14 H 8.279382 6.864293 6.071479 4.691986 4.429166 15 H 6.716096 5.576563 4.502519 3.375195 2.141500 16 H 4.502575 3.666912 2.548972 2.127760 1.080588 17 O 2.404063 1.194880 2.258451 2.743594 3.883343 18 H 1.088320 2.127844 2.578962 3.904900 4.534333 19 H 1.088624 2.124870 2.600627 3.944801 4.922516 20 H 1.083707 2.123012 3.265829 4.488269 5.472474 6 7 8 9 10 6 C 0.000000 7 C 1.393788 0.000000 8 C 2.398641 1.395204 0.000000 9 C 2.779142 2.420819 1.384554 0.000000 10 H 3.857339 3.399061 2.145161 1.078276 0.000000 11 H 3.379164 2.143473 1.082561 2.137988 2.469459 12 N 2.425041 1.396105 2.424036 3.694878 4.566500 13 H 2.587053 2.033133 3.267994 4.436382 5.377382 14 H 3.268372 2.032736 2.583275 3.953476 4.664216 15 H 1.082310 2.145417 3.381315 3.861443 4.939617 16 H 2.152456 3.398099 3.846011 3.375163 4.260002 17 O 4.874582 4.999856 4.150528 2.929317 2.603916 18 H 5.905016 6.635173 6.195127 4.911943 4.903535 19 H 6.225683 6.691264 5.980929 4.612571 4.314716 20 H 6.745397 7.170047 6.422493 5.073183 4.705561 11 12 13 14 15 11 H 0.000000 12 N 2.646733 0.000000 13 H 3.591868 1.006901 0.000000 14 H 2.403304 1.006978 1.666759 0.000000 15 H 4.275075 2.654495 2.414425 3.599274 0.000000 16 H 4.928527 4.573797 4.679799 5.379559 2.483666 17 O 4.711900 6.274961 6.996917 6.661696 5.816158 18 H 7.036516 8.014011 8.447535 8.588057 6.572691 19 H 6.668720 8.081564 8.600218 8.476243 7.051829 20 H 7.058181 8.530089 9.133689 8.967667 7.572424 16 17 18 19 20 16 H 0.000000 17 O 4.272270 0.000000 18 H 4.191116 3.097546 0.000000 19 H 4.862367 3.095455 1.753715 0.000000 20 H 5.426696 2.560360 1.787235 1.786087 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882262 0.334964 -0.163958 2 6 0 -2.517931 -0.200506 0.159897 3 8 0 -1.570541 0.566940 -0.435507 4 6 0 -0.216022 0.293649 -0.234016 5 6 0 0.585585 1.366640 0.106402 6 6 0 1.952957 1.190482 0.239535 7 6 0 2.528143 -0.062194 0.033116 8 6 0 1.698701 -1.130914 -0.308145 9 6 0 0.331649 -0.960123 -0.445951 10 1 0 -0.303820 -1.794009 -0.697928 11 1 0 2.133655 -2.110591 -0.459761 12 7 0 3.896777 -0.259413 0.225612 13 1 0 4.460169 0.566647 0.107024 14 1 0 4.280340 -1.046513 -0.271737 15 1 0 2.581639 2.028703 0.510714 16 1 0 0.129778 2.334471 0.258761 17 8 0 -2.283618 -1.138939 0.861451 18 1 0 -3.948522 1.374629 0.150916 19 1 0 -4.029737 0.312637 -1.242315 20 1 0 -4.632593 -0.266078 0.336216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5983596 0.5722682 0.5179291 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.2694781642 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001643 0.000152 -0.000606 Ang= 0.20 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463269767 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0055 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 0.000611092 -0.001909574 0.000815631 2 6 0.000672082 0.004723568 0.000468536 3 8 -0.000436187 -0.001586401 0.001527712 4 6 -0.000409995 0.000030892 -0.003613334 5 6 -0.000480461 -0.000678075 0.001779682 6 6 -0.000011793 0.000113578 -0.000946565 7 6 -0.000045823 -0.000012544 0.001028108 8 6 -0.000359305 -0.000145951 -0.000612703 9 6 0.000807235 0.001621942 0.000894834 10 1 -0.000274675 -0.000783284 -0.000259710 11 1 -0.000148020 -0.000137849 -0.000070533 12 7 -0.000380967 0.000286372 -0.000745072 13 1 0.000291478 -0.000057364 0.000112924 14 1 0.000134688 -0.000224072 0.000160338 15 1 0.000118150 0.000165623 -0.000081675 16 1 0.000396973 0.000250120 -0.000076567 17 8 0.000250535 -0.001768855 0.000573996 18 1 -0.000300934 0.000437243 0.000087165 19 1 -0.000233598 -0.000302876 -0.000665669 20 1 -0.000200473 -0.000022491 -0.000377097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723568 RMS 0.001024744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074595 RMS 0.000633257 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.96D-05 DEPred=-9.19D-05 R=-4.31D-01 Trust test=-4.31D-01 RLast= 9.27D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00546 0.01418 0.02005 0.02091 0.02102 Eigenvalues --- 0.02110 0.02117 0.02122 0.02132 0.02136 Eigenvalues --- 0.02139 0.02184 0.02373 0.04471 0.04852 Eigenvalues --- 0.07082 0.07440 0.12851 0.15933 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16026 Eigenvalues --- 0.16720 0.18311 0.22020 0.23132 0.24673 Eigenvalues --- 0.24893 0.24964 0.25102 0.30582 0.31063 Eigenvalues --- 0.32188 0.32227 0.32812 0.33223 0.33334 Eigenvalues --- 0.33389 0.36452 0.41154 0.41778 0.44092 Eigenvalues --- 0.44167 0.44430 0.45831 0.46114 0.47129 Eigenvalues --- 0.49164 0.50350 0.57275 0.98287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.69640432D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27362 0.35940 0.36698 Iteration 1 RMS(Cart)= 0.01748730 RMS(Int)= 0.00013209 Iteration 2 RMS(Cart)= 0.00022924 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83648 0.00003 -0.00154 0.00117 -0.00037 2.83611 R2 2.05663 0.00019 -0.00052 0.00162 0.00110 2.05773 R3 2.05720 0.00037 -0.00055 0.00160 0.00105 2.05825 R4 2.04791 0.00032 0.00015 0.00143 0.00158 2.04949 R5 2.56406 -0.00110 0.00006 -0.00035 -0.00029 2.56377 R6 2.25800 0.00010 -0.00083 0.00115 0.00032 2.25831 R7 2.63886 -0.00245 -0.00822 0.00110 -0.00711 2.63175 R8 2.61150 0.00022 0.00035 0.00054 0.00089 2.61239 R9 2.61630 -0.00035 0.00041 0.00028 0.00069 2.61699 R10 2.61743 -0.00061 -0.00082 -0.00027 -0.00109 2.61634 R11 2.04202 0.00038 0.00038 0.00121 0.00159 2.04360 R12 2.63388 0.00033 0.00063 0.00009 0.00072 2.63460 R13 2.04527 0.00015 -0.00025 0.00099 0.00074 2.04600 R14 2.63655 0.00013 0.00095 -0.00038 0.00057 2.63713 R15 2.63826 -0.00045 -0.00295 0.00034 -0.00261 2.63565 R16 2.61643 -0.00060 -0.00136 0.00005 -0.00131 2.61512 R17 2.04574 0.00012 -0.00039 0.00102 0.00063 2.04637 R18 2.03765 0.00078 0.00100 0.00123 0.00223 2.03988 R19 1.90277 0.00025 -0.00041 0.00093 0.00052 1.90329 R20 1.90291 0.00026 -0.00040 0.00092 0.00052 1.90343 A1 1.91103 -0.00036 0.00159 -0.00003 0.00156 1.91259 A2 1.90662 0.00089 0.00274 0.00069 0.00342 1.91004 A3 1.90911 0.00018 -0.00082 0.00088 0.00006 1.90917 A4 1.87333 0.00011 0.00277 0.00080 0.00358 1.87691 A5 1.93278 -0.00024 -0.00333 -0.00119 -0.00452 1.92826 A6 1.93052 -0.00056 -0.00281 -0.00114 -0.00394 1.92658 A7 1.91580 0.00085 0.00144 0.00067 0.00221 1.91801 A8 2.19580 0.00044 0.00156 -0.00120 0.00045 2.19625 A9 2.17116 -0.00124 -0.00285 0.00053 -0.00223 2.16893 A10 2.09817 -0.00307 -0.00264 -0.00257 -0.00521 2.09296 A11 2.03336 0.00173 0.00634 0.00086 0.00720 2.04056 A12 2.13986 -0.00092 -0.00043 -0.00002 -0.00044 2.13942 A13 2.10759 -0.00079 -0.00563 -0.00078 -0.00640 2.10118 A14 2.09159 0.00041 0.00288 0.00048 0.00336 2.09495 A15 2.07770 0.00004 0.00135 -0.00047 0.00088 2.07858 A16 2.11388 -0.00046 -0.00426 0.00000 -0.00426 2.10962 A17 2.10304 0.00011 0.00144 -0.00031 0.00113 2.10417 A18 2.09327 -0.00020 -0.00258 0.00042 -0.00216 2.09111 A19 2.08686 0.00009 0.00114 -0.00011 0.00103 2.08789 A20 2.07069 -0.00042 -0.00315 0.00042 -0.00273 2.06796 A21 2.10726 0.00016 0.00143 -0.00019 0.00124 2.10850 A22 2.10402 0.00026 0.00175 -0.00007 0.00167 2.10569 A23 2.11395 -0.00007 0.00028 -0.00034 -0.00006 2.11389 A24 2.08128 0.00023 0.00172 0.00000 0.00172 2.08299 A25 2.08794 -0.00016 -0.00200 0.00035 -0.00165 2.08629 A26 2.07950 0.00075 0.00418 0.00052 0.00470 2.08420 A27 2.09784 -0.00025 0.00028 -0.00043 -0.00015 2.09769 A28 2.10569 -0.00050 -0.00440 -0.00006 -0.00446 2.10123 A29 2.00027 0.00002 0.00255 -0.00134 0.00122 2.00149 A30 1.99954 0.00005 0.00293 -0.00148 0.00146 2.00100 A31 1.94977 -0.00016 0.00147 -0.00161 -0.00012 1.94964 D1 -0.99410 -0.00119 -0.01395 -0.00506 -0.01900 -1.01310 D2 2.11697 0.00053 0.01667 -0.00510 0.01157 2.12854 D3 1.05280 -0.00075 -0.00807 -0.00371 -0.01178 1.04102 D4 -2.11932 0.00096 0.02255 -0.00375 0.01880 -2.10052 D5 -3.11502 -0.00077 -0.01032 -0.00413 -0.01445 -3.12947 D6 -0.00395 0.00094 0.02030 -0.00417 0.01612 0.01217 D7 3.09725 0.00098 0.02880 -0.00208 0.02673 3.12398 D8 -0.01435 -0.00075 -0.00130 -0.00201 -0.00332 -0.01766 D9 -2.29353 -0.00010 -0.01556 0.00744 -0.00812 -2.30165 D10 0.92171 -0.00029 -0.02001 0.00642 -0.01360 0.90811 D11 -3.07049 -0.00013 -0.00206 -0.00401 -0.00607 -3.07656 D12 0.06490 -0.00019 -0.00523 -0.00280 -0.00802 0.05688 D13 -0.00109 0.00005 0.00250 -0.00297 -0.00046 -0.00155 D14 3.13431 -0.00001 -0.00067 -0.00177 -0.00242 3.13189 D15 3.06879 0.00027 0.00354 0.00405 0.00760 3.07639 D16 -0.09140 0.00039 0.00844 0.00544 0.01388 -0.07752 D17 0.00390 -0.00004 -0.00154 0.00292 0.00137 0.00527 D18 3.12689 0.00008 0.00336 0.00431 0.00765 3.13454 D19 -0.00037 -0.00004 -0.00324 0.00166 -0.00156 -0.00194 D20 -3.13650 -0.00004 -0.00222 0.00104 -0.00117 -3.13767 D21 -3.13564 0.00002 -0.00004 0.00043 0.00041 -3.13523 D22 0.01142 0.00002 0.00098 -0.00018 0.00080 0.01223 D23 -0.00099 0.00002 0.00297 -0.00034 0.00263 0.00164 D24 -3.08999 -0.00006 0.00217 -0.00366 -0.00149 -3.09147 D25 3.13515 0.00002 0.00194 0.00028 0.00222 3.13738 D26 0.04616 -0.00006 0.00115 -0.00304 -0.00189 0.04427 D27 0.00387 -0.00001 -0.00203 0.00031 -0.00172 0.00215 D28 -3.12961 -0.00004 -0.00147 -0.00185 -0.00333 -3.13294 D29 3.09297 0.00007 -0.00125 0.00361 0.00237 3.09534 D30 -0.04051 0.00003 -0.00069 0.00146 0.00076 -0.03975 D31 -0.45545 -0.00006 0.00581 -0.00173 0.00408 -0.45137 D32 -2.74275 0.00011 -0.00197 0.00350 0.00155 -2.74120 D33 2.73975 -0.00012 0.00515 -0.00513 0.00001 2.73976 D34 0.45244 0.00005 -0.00263 0.00011 -0.00252 0.44993 D35 -0.00532 0.00001 0.00132 -0.00158 -0.00027 -0.00559 D36 -3.12823 -0.00011 -0.00363 -0.00297 -0.00661 -3.13484 D37 3.12814 0.00005 0.00078 0.00058 0.00135 3.12949 D38 0.00523 -0.00007 -0.00417 -0.00081 -0.00498 0.00024 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.059636 0.001800 NO RMS Displacement 0.017496 0.001200 NO Predicted change in Energy=-1.082314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051381 0.050076 -0.002107 2 6 0 -0.017914 -0.029310 1.494995 3 8 0 1.235055 -0.071563 2.013540 4 6 0 1.414190 -0.126257 3.393549 5 6 0 2.327303 0.755261 3.941475 6 6 0 2.613014 0.704506 5.295230 7 6 0 1.984871 -0.229639 6.117735 8 6 0 1.066222 -1.109951 5.544520 9 6 0 0.781430 -1.065126 4.191020 10 1 0 0.064128 -1.747609 3.760993 11 1 0 0.564158 -1.835871 6.171920 12 7 0 2.223879 -0.246674 7.491724 13 1 0 3.115554 0.131364 7.768143 14 1 0 2.038705 -1.129763 7.939411 15 1 0 3.326028 1.399006 5.721279 16 1 0 2.815886 1.473895 3.297784 17 8 0 -1.017942 -0.052823 2.148853 18 1 0 0.620606 0.930952 -0.294932 19 1 0 0.576337 -0.822988 -0.387452 20 1 0 -0.953663 0.095804 -0.407112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500806 0.000000 3 O 2.340666 1.356690 0.000000 4 C 3.663172 2.380091 1.392661 0.000000 5 C 4.607488 3.478629 2.365074 1.382415 0.000000 6 C 5.920475 4.679964 3.642876 2.396609 1.384507 7 C 6.424103 5.041926 4.175120 2.785239 2.413172 8 C 5.756791 4.329179 3.684368 2.390692 2.763891 9 C 4.399883 2.996735 2.436055 1.384854 2.401209 10 H 4.170462 2.845001 2.689570 2.141603 3.379185 11 H 6.475982 5.047385 4.566728 3.371153 3.846755 12 N 7.808029 6.405751 5.569464 4.179130 3.690371 13 H 8.352997 7.014046 6.057468 4.700860 3.956511 14 H 8.270985 6.853553 6.073021 4.697010 4.429458 15 H 6.730533 5.575260 4.503562 3.376371 2.139991 16 H 4.534207 3.679687 2.556707 2.129415 1.081428 17 O 2.404302 1.195047 2.257134 2.733117 3.880355 18 H 1.088902 2.129236 2.590681 3.918209 4.570648 19 H 1.089179 2.127596 2.600637 3.934895 4.929134 20 H 1.084543 2.123509 3.267730 4.483422 5.487243 6 7 8 9 10 6 C 0.000000 7 C 1.394168 0.000000 8 C 2.397283 1.395508 0.000000 9 C 2.775892 2.420442 1.383863 0.000000 10 H 3.855330 3.398194 2.142841 1.079457 0.000000 11 H 3.379336 2.145074 1.082893 2.136637 2.463816 12 N 2.425026 1.394725 2.424257 3.693936 4.564612 13 H 2.587728 2.032883 3.268811 4.435711 5.375778 14 H 3.268955 2.032639 2.584883 3.954156 4.662603 15 H 1.082699 2.146710 3.381248 3.858577 4.938005 16 H 2.150095 3.397755 3.845180 3.373946 4.262020 17 O 4.863854 4.979978 4.122113 2.903953 2.577241 18 H 5.938929 6.658114 6.201859 4.912633 4.892329 19 H 6.226891 6.682327 5.959079 4.589455 4.280990 20 H 6.753400 7.163417 6.399665 5.049865 4.669815 11 12 13 14 15 11 H 0.000000 12 N 2.649925 0.000000 13 H 3.595493 1.007177 0.000000 14 H 2.407676 1.007253 1.667146 0.000000 15 H 4.277316 2.656590 2.416789 3.601664 0.000000 16 H 4.928030 4.571648 4.677211 5.378452 2.477737 17 O 4.676255 6.252460 6.978262 6.635771 5.808624 18 H 7.034107 8.036746 8.478047 8.605925 6.613106 19 H 6.637125 8.070189 8.594891 8.459863 7.057950 20 H 7.022735 8.520897 9.132065 8.951019 7.587574 16 17 18 19 20 16 H 0.000000 17 O 4.283590 0.000000 18 H 4.245191 3.102376 0.000000 19 H 4.885920 3.093173 1.756937 0.000000 20 H 5.462133 2.561090 1.785604 1.784788 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.883285 0.315446 -0.168024 2 6 0 -2.512325 -0.193803 0.168950 3 8 0 -1.572249 0.583584 -0.424795 4 6 0 -0.220684 0.308390 -0.232320 5 6 0 0.592636 1.373443 0.107155 6 6 0 1.958420 1.188122 0.238119 7 6 0 2.526197 -0.068490 0.032552 8 6 0 1.687282 -1.130077 -0.309056 9 6 0 0.322266 -0.947676 -0.445211 10 1 0 -0.316601 -1.778471 -0.703779 11 1 0 2.112475 -2.113872 -0.464025 12 7 0 3.892708 -0.274406 0.220985 13 1 0 4.462075 0.547973 0.103007 14 1 0 4.271120 -1.064058 -0.276823 15 1 0 2.591627 2.023953 0.507698 16 1 0 0.147611 2.347180 0.259718 17 8 0 -2.266858 -1.140566 0.855626 18 1 0 -3.977702 1.350909 0.155410 19 1 0 -4.022181 0.294991 -1.248116 20 1 0 -4.627558 -0.304040 0.320369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5999137 0.5737947 0.5189054 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.6257340520 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001481 -0.000415 0.000292 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463375440 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0055 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 0.000042965 -0.000137169 0.000046046 2 6 0.000075267 0.000238537 0.000106686 3 8 -0.000190348 -0.000338830 -0.000228183 4 6 0.000026165 0.000103824 0.000240522 5 6 -0.000115950 0.000038648 0.000106339 6 6 0.000065103 0.000090553 -0.000153031 7 6 0.000017318 -0.000123240 -0.000226034 8 6 -0.000040550 -0.000082839 -0.000063578 9 6 0.000045957 0.000130705 -0.000034988 10 1 0.000062846 0.000015069 0.000014172 11 1 0.000048812 0.000080674 -0.000068496 12 7 -0.000117264 0.000205615 0.000264663 13 1 0.000039297 -0.000109223 -0.000017966 14 1 0.000106763 0.000004977 -0.000020294 15 1 -0.000065460 -0.000067200 -0.000055882 16 1 -0.000024962 -0.000062681 0.000035020 17 8 0.000138900 -0.000029732 -0.000054843 18 1 -0.000139315 -0.000059403 0.000034025 19 1 -0.000086558 0.000114384 0.000016672 20 1 0.000111012 -0.000012669 0.000059150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338830 RMS 0.000115635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342250 RMS 0.000084734 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.06D-04 DEPred=-1.08D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.1213D-01 1.7387D-01 Trust test= 9.76D-01 RLast= 5.80D-02 DXMaxT set to 1.74D-01 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00536 0.01720 0.02006 0.02080 0.02094 Eigenvalues --- 0.02102 0.02109 0.02121 0.02124 0.02132 Eigenvalues --- 0.02137 0.02263 0.02380 0.04380 0.05016 Eigenvalues --- 0.07248 0.07432 0.14825 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16030 Eigenvalues --- 0.16708 0.20228 0.22048 0.23072 0.24370 Eigenvalues --- 0.24923 0.24970 0.25116 0.30800 0.32141 Eigenvalues --- 0.32225 0.32353 0.33159 0.33313 0.33334 Eigenvalues --- 0.33786 0.36419 0.41746 0.42291 0.44032 Eigenvalues --- 0.44430 0.44558 0.45830 0.46113 0.47108 Eigenvalues --- 0.49827 0.50564 0.56918 0.99797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.27813816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06505 -0.02215 -0.01400 -0.02890 Iteration 1 RMS(Cart)= 0.00243801 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83611 -0.00014 0.00008 -0.00031 -0.00023 2.83588 R2 2.05773 -0.00011 0.00011 -0.00021 -0.00010 2.05762 R3 2.05825 -0.00014 0.00011 -0.00030 -0.00020 2.05805 R4 2.04949 -0.00014 0.00009 -0.00031 -0.00021 2.04928 R5 2.56377 -0.00027 -0.00002 -0.00051 -0.00052 2.56325 R6 2.25831 -0.00016 0.00008 -0.00003 0.00005 2.25836 R7 2.63175 0.00004 0.00010 0.00052 0.00062 2.63236 R8 2.61239 -0.00013 0.00004 -0.00023 -0.00019 2.61219 R9 2.61699 -0.00022 0.00002 -0.00047 -0.00044 2.61655 R10 2.61634 -0.00016 -0.00001 -0.00021 -0.00023 2.61611 R11 2.04360 -0.00008 0.00008 -0.00017 -0.00009 2.04351 R12 2.63460 0.00003 0.00000 0.00007 0.00007 2.63467 R13 2.04600 -0.00011 0.00007 -0.00022 -0.00016 2.04585 R14 2.63713 -0.00003 -0.00003 -0.00010 -0.00013 2.63700 R15 2.63565 0.00023 0.00003 0.00061 0.00064 2.63628 R16 2.61512 -0.00015 0.00001 -0.00015 -0.00014 2.61498 R17 2.04637 -0.00011 0.00007 -0.00022 -0.00015 2.04622 R18 2.03988 -0.00005 0.00008 -0.00012 -0.00004 2.03983 R19 1.90329 -0.00003 0.00006 0.00003 0.00009 1.90338 R20 1.90343 -0.00002 0.00006 0.00004 0.00010 1.90354 A1 1.91259 -0.00002 -0.00002 -0.00018 -0.00020 1.91239 A2 1.91004 0.00008 0.00005 0.00046 0.00051 1.91055 A3 1.90917 -0.00002 0.00006 -0.00016 -0.00010 1.90907 A4 1.87691 0.00001 0.00004 0.00019 0.00023 1.87714 A5 1.92826 -0.00003 -0.00006 -0.00037 -0.00043 1.92783 A6 1.92658 -0.00002 -0.00007 0.00006 -0.00001 1.92657 A7 1.91801 0.00008 0.00004 0.00022 0.00026 1.91826 A8 2.19625 -0.00001 -0.00008 -0.00021 -0.00030 2.19595 A9 2.16893 -0.00007 0.00006 -0.00001 0.00004 2.16897 A10 2.09296 -0.00034 -0.00013 -0.00141 -0.00154 2.09142 A11 2.04056 0.00015 0.00003 0.00042 0.00045 2.04100 A12 2.13942 -0.00020 0.00001 -0.00076 -0.00075 2.13867 A13 2.10118 0.00005 -0.00004 0.00036 0.00032 2.10151 A14 2.09495 -0.00001 0.00002 -0.00019 -0.00016 2.09479 A15 2.07858 0.00001 -0.00003 -0.00006 -0.00009 2.07849 A16 2.10962 0.00000 0.00001 0.00024 0.00025 2.10987 A17 2.10417 -0.00001 -0.00002 -0.00008 -0.00011 2.10407 A18 2.09111 0.00000 0.00003 0.00017 0.00021 2.09131 A19 2.08789 0.00000 -0.00001 -0.00009 -0.00010 2.08779 A20 2.06796 -0.00004 0.00004 0.00012 0.00015 2.06811 A21 2.10850 0.00000 -0.00002 -0.00015 -0.00017 2.10833 A22 2.10569 0.00004 -0.00001 0.00000 -0.00001 2.10569 A23 2.11389 -0.00003 -0.00002 -0.00014 -0.00016 2.11373 A24 2.08299 0.00003 -0.00001 0.00004 0.00003 2.08302 A25 2.08629 0.00000 0.00003 0.00010 0.00013 2.08642 A26 2.08420 0.00003 0.00002 -0.00007 -0.00005 2.08416 A27 2.09769 -0.00003 -0.00003 -0.00016 -0.00019 2.09750 A28 2.10123 -0.00001 0.00001 0.00024 0.00024 2.10147 A29 2.00149 -0.00003 -0.00009 -0.00092 -0.00101 2.00047 A30 2.00100 -0.00003 -0.00010 -0.00097 -0.00107 1.99993 A31 1.94964 -0.00006 -0.00010 -0.00128 -0.00139 1.94826 D1 -1.01310 -0.00008 -0.00057 -0.00522 -0.00579 -1.01889 D2 2.12854 -0.00004 -0.00011 -0.00518 -0.00528 2.12326 D3 1.04102 -0.00003 -0.00050 -0.00482 -0.00532 1.03570 D4 -2.10052 0.00001 -0.00004 -0.00478 -0.00482 -2.10534 D5 -3.12947 -0.00002 -0.00052 -0.00456 -0.00508 -3.13454 D6 0.01217 0.00002 -0.00006 -0.00451 -0.00457 0.00760 D7 3.12398 -0.00001 0.00009 -0.00254 -0.00244 3.12154 D8 -0.01766 -0.00006 -0.00036 -0.00258 -0.00294 -0.02060 D9 -2.30165 0.00011 0.00053 0.00617 0.00670 -2.29494 D10 0.90811 0.00009 0.00050 0.00593 0.00643 0.91454 D11 -3.07656 0.00002 -0.00024 0.00052 0.00028 -3.07628 D12 0.05688 0.00000 -0.00015 -0.00023 -0.00038 0.05650 D13 -0.00155 0.00002 -0.00021 0.00071 0.00050 -0.00105 D14 3.13189 0.00000 -0.00012 -0.00004 -0.00016 3.13173 D15 3.07639 0.00000 0.00024 -0.00035 -0.00012 3.07628 D16 -0.07752 0.00002 0.00031 0.00052 0.00083 -0.07669 D17 0.00527 -0.00002 0.00020 -0.00060 -0.00040 0.00486 D18 3.13454 0.00000 0.00027 0.00027 0.00054 3.13508 D19 -0.00194 -0.00001 0.00012 -0.00046 -0.00034 -0.00227 D20 -3.13767 -0.00001 0.00008 -0.00016 -0.00008 -3.13775 D21 -3.13523 0.00001 0.00003 0.00031 0.00033 -3.13490 D22 0.01223 0.00002 -0.00002 0.00061 0.00059 0.01282 D23 0.00164 0.00000 -0.00003 0.00011 0.00008 0.00172 D24 -3.09147 0.00002 -0.00024 0.00081 0.00057 -3.09091 D25 3.13738 0.00000 0.00002 -0.00019 -0.00018 3.13720 D26 0.04427 0.00001 -0.00020 0.00051 0.00031 0.04458 D27 0.00215 0.00000 0.00002 -0.00001 0.00001 0.00216 D28 -3.13294 0.00001 -0.00012 0.00025 0.00013 -3.13281 D29 3.09534 -0.00002 0.00023 -0.00071 -0.00048 3.09486 D30 -0.03975 -0.00001 0.00010 -0.00045 -0.00035 -0.04011 D31 -0.45137 -0.00009 -0.00012 -0.00304 -0.00316 -0.45453 D32 -2.74120 0.00005 0.00023 0.00078 0.00101 -2.74019 D33 2.73976 -0.00007 -0.00034 -0.00233 -0.00267 2.73709 D34 0.44993 0.00007 0.00001 0.00149 0.00150 0.45143 D35 -0.00559 0.00001 -0.00011 0.00026 0.00015 -0.00544 D36 -3.13484 -0.00001 -0.00018 -0.00062 -0.00080 -3.13563 D37 3.12949 0.00000 0.00003 -0.00001 0.00003 3.12952 D38 0.00024 -0.00002 -0.00004 -0.00088 -0.00092 -0.00068 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010241 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-2.277567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050932 0.051024 -0.001226 2 6 0 -0.016376 -0.028084 1.495859 3 8 0 1.236807 -0.076235 2.012649 4 6 0 1.415479 -0.128839 3.393127 5 6 0 2.327346 0.754021 3.940709 6 6 0 2.612221 0.704595 5.294568 7 6 0 1.984082 -0.229342 6.117374 8 6 0 1.066470 -1.110784 5.544397 9 6 0 0.782689 -1.067240 4.190717 10 1 0 0.066773 -1.750916 3.760337 11 1 0 0.564439 -1.836359 6.172086 12 7 0 2.221836 -0.244573 7.491942 13 1 0 3.114323 0.132239 7.767590 14 1 0 2.037672 -1.128061 7.939381 15 1 0 3.324252 1.399929 5.720686 16 1 0 2.815930 1.472100 3.296480 17 8 0 -1.015699 -0.047404 2.150978 18 1 0 0.618829 0.932458 -0.294751 19 1 0 0.575816 -0.821524 -0.387544 20 1 0 -0.954592 0.096285 -0.404789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500684 0.000000 3 O 2.340552 1.356413 0.000000 4 C 3.662782 2.379073 1.392987 0.000000 5 C 4.605987 3.475918 2.365590 1.382313 0.000000 6 C 5.918850 4.677235 3.643137 2.396305 1.384388 7 C 6.422844 5.039914 4.175000 2.784767 2.413028 8 C 5.756305 4.328447 3.684095 2.390394 2.763896 9 C 4.399815 2.996767 2.435631 1.384618 2.401137 10 H 4.170922 2.846563 2.688485 2.141257 3.378969 11 H 6.475777 5.047207 4.566294 3.370831 3.846681 12 N 7.806905 6.403863 5.569675 4.178981 3.690471 13 H 8.351374 7.011532 6.057052 4.700016 3.956130 14 H 8.269861 6.851863 6.072386 4.696167 4.428941 15 H 6.728629 5.572090 4.504002 3.376104 2.139939 16 H 4.532057 3.676241 2.557185 2.129228 1.081381 17 O 2.404032 1.195073 2.256933 2.731335 3.875741 18 H 1.088848 2.128946 2.592962 3.919369 4.570557 19 H 1.089076 2.127780 2.598709 3.934250 4.927877 20 H 1.084431 2.123247 3.267414 4.482419 5.485169 6 7 8 9 10 6 C 0.000000 7 C 1.394205 0.000000 8 C 2.397365 1.395440 0.000000 9 C 2.775801 2.420211 1.383790 0.000000 10 H 3.855217 3.398070 2.142903 1.079434 0.000000 11 H 3.379334 2.144967 1.082815 2.136586 2.464043 12 N 2.425237 1.395062 2.424484 3.694050 4.564892 13 H 2.587573 2.032584 3.268240 4.435006 5.375120 14 H 3.268603 2.032308 2.584469 3.953626 4.662274 15 H 1.082615 2.146612 3.381174 3.858403 4.937810 16 H 2.150097 3.397694 3.845131 3.373719 4.261557 17 O 4.858956 4.976352 4.120861 2.904273 2.581421 18 H 5.938520 6.658006 6.202489 4.913763 4.893771 19 H 6.225944 6.681905 5.959223 4.589516 4.281100 20 H 6.750915 7.161036 6.398009 5.048823 4.669433 11 12 13 14 15 11 H 0.000000 12 N 2.650050 0.000000 13 H 3.594846 1.007225 0.000000 14 H 2.407370 1.007307 1.666447 0.000000 15 H 4.277136 2.656512 2.416800 3.601198 0.000000 16 H 4.927903 4.571851 4.677081 5.378016 2.477978 17 O 4.676164 6.248712 6.973928 6.632986 5.802824 18 H 7.034862 8.036642 8.477569 8.605799 6.612362 19 H 6.637678 8.070227 8.594178 8.459827 7.056857 20 H 7.021243 8.518464 9.129355 8.948622 7.584816 16 17 18 19 20 16 H 0.000000 17 O 4.278136 0.000000 18 H 4.244456 3.100548 0.000000 19 H 4.883734 3.094556 1.756961 0.000000 20 H 5.459771 2.560532 1.785202 1.784606 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882983 0.313807 -0.166127 2 6 0 -2.511101 -0.193323 0.169742 3 8 0 -1.572740 0.581633 -0.429240 4 6 0 -0.220852 0.307677 -0.234917 5 6 0 0.591292 1.372929 0.106326 6 6 0 1.956907 1.188228 0.238657 7 6 0 2.525403 -0.068095 0.033051 8 6 0 1.687480 -1.129892 -0.310061 9 6 0 0.322624 -0.947927 -0.447660 10 1 0 -0.315749 -1.778486 -0.708100 11 1 0 2.113291 -2.113351 -0.464917 12 7 0 3.892034 -0.273563 0.223574 13 1 0 4.460701 0.549138 0.104061 14 1 0 4.270834 -1.062398 -0.275342 15 1 0 2.589514 2.023985 0.509533 16 1 0 0.145442 2.346293 0.258526 17 8 0 -2.263917 -1.137420 0.859511 18 1 0 -3.978903 1.348702 0.158497 19 1 0 -4.022939 0.294006 -1.245991 20 1 0 -4.625790 -0.307073 0.322478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5991593 0.5739795 0.5192879 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.6843983272 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000033 -0.000126 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(RM062X) = -515.463379836 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0055 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 0.000030909 -0.000115995 0.000005018 2 6 -0.000144026 0.000110755 -0.000023817 3 8 -0.000054963 -0.000256682 0.000091304 4 6 0.000066574 0.000138966 -0.000012801 5 6 -0.000064833 0.000015565 0.000007928 6 6 0.000015192 0.000038049 -0.000034533 7 6 0.000033147 -0.000032940 -0.000112027 8 6 -0.000037926 -0.000061559 -0.000022720 9 6 0.000055611 0.000017576 -0.000017214 10 1 0.000014937 0.000010318 0.000021058 11 1 0.000027875 0.000041110 -0.000039298 12 7 -0.000056743 0.000115249 0.000130953 13 1 0.000034647 -0.000053138 -0.000007692 14 1 0.000063085 0.000004754 -0.000004082 15 1 -0.000025534 -0.000030010 -0.000042974 16 1 -0.000011928 -0.000020907 0.000034798 17 8 0.000148579 0.000025770 -0.000037818 18 1 -0.000092046 -0.000028469 0.000016041 19 1 -0.000037355 0.000083788 0.000015404 20 1 0.000034795 -0.000002201 0.000032472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256682 RMS 0.000067956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155277 RMS 0.000044753 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.40D-06 DEPred=-2.28D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.9241D-01 5.1571D-02 Trust test= 1.93D+00 RLast= 1.72D-02 DXMaxT set to 1.74D-01 ITU= 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00268 0.01217 0.02006 0.02025 0.02095 Eigenvalues --- 0.02102 0.02121 0.02123 0.02131 0.02135 Eigenvalues --- 0.02154 0.02248 0.02387 0.04384 0.05099 Eigenvalues --- 0.07173 0.07415 0.14997 0.15991 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16026 0.16031 Eigenvalues --- 0.16665 0.20348 0.22024 0.23178 0.24392 Eigenvalues --- 0.24969 0.25081 0.26054 0.30883 0.32176 Eigenvalues --- 0.32220 0.32432 0.33174 0.33330 0.33334 Eigenvalues --- 0.33649 0.37137 0.41777 0.42314 0.44187 Eigenvalues --- 0.44430 0.44762 0.45879 0.46161 0.47045 Eigenvalues --- 0.49650 0.50626 0.60311 0.99549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.37084587D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.66838 -1.60191 -0.01101 -0.03054 -0.02492 Iteration 1 RMS(Cart)= 0.00708059 RMS(Int)= 0.00003877 Iteration 2 RMS(Cart)= 0.00007632 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83588 -0.00005 -0.00030 0.00008 -0.00021 2.83567 R2 2.05762 -0.00006 -0.00006 -0.00004 -0.00010 2.05753 R3 2.05805 -0.00009 -0.00022 -0.00021 -0.00043 2.05763 R4 2.04928 -0.00006 -0.00026 0.00006 -0.00020 2.04908 R5 2.56325 0.00000 -0.00090 0.00037 -0.00053 2.56272 R6 2.25836 -0.00016 0.00016 -0.00019 -0.00003 2.25833 R7 2.63236 -0.00007 0.00115 -0.00043 0.00072 2.63308 R8 2.61219 -0.00006 -0.00029 0.00000 -0.00029 2.61191 R9 2.61655 -0.00006 -0.00073 0.00006 -0.00067 2.61588 R10 2.61611 -0.00004 -0.00039 0.00015 -0.00024 2.61587 R11 2.04351 -0.00004 -0.00007 -0.00004 -0.00012 2.04340 R12 2.63467 0.00001 0.00012 0.00000 0.00012 2.63479 R13 2.04585 -0.00006 -0.00020 -0.00004 -0.00023 2.04561 R14 2.63700 0.00001 -0.00025 0.00012 -0.00013 2.63687 R15 2.63628 0.00013 0.00110 0.00025 0.00135 2.63763 R16 2.61498 -0.00007 -0.00022 0.00001 -0.00021 2.61478 R17 2.04622 -0.00006 -0.00018 -0.00005 -0.00023 2.04599 R18 2.03983 -0.00002 0.00000 0.00012 0.00012 2.03995 R19 1.90338 -0.00001 0.00022 0.00009 0.00030 1.90368 R20 1.90354 -0.00001 0.00024 0.00008 0.00032 1.90385 A1 1.91239 -0.00001 -0.00034 -0.00030 -0.00064 1.91175 A2 1.91055 0.00005 0.00087 0.00063 0.00150 1.91205 A3 1.90907 -0.00002 -0.00010 -0.00010 -0.00020 1.90888 A4 1.87714 0.00000 0.00043 -0.00004 0.00039 1.87753 A5 1.92783 -0.00002 -0.00078 -0.00056 -0.00134 1.92650 A6 1.92657 0.00000 -0.00007 0.00038 0.00031 1.92688 A7 1.91826 0.00006 0.00047 0.00045 0.00092 1.91918 A8 2.19595 0.00002 -0.00058 0.00027 -0.00032 2.19564 A9 2.16897 -0.00008 0.00012 -0.00072 -0.00060 2.16837 A10 2.09142 -0.00007 -0.00274 -0.00006 -0.00280 2.08862 A11 2.04100 0.00013 0.00077 0.00104 0.00181 2.04281 A12 2.13867 -0.00014 -0.00126 -0.00089 -0.00215 2.13651 A13 2.10151 0.00001 0.00052 -0.00012 0.00040 2.10190 A14 2.09479 -0.00001 -0.00026 -0.00008 -0.00034 2.09445 A15 2.07849 0.00003 -0.00019 0.00039 0.00020 2.07869 A16 2.10987 -0.00002 0.00044 -0.00031 0.00014 2.11001 A17 2.10407 0.00001 -0.00020 0.00018 -0.00003 2.10404 A18 2.09131 -0.00002 0.00039 -0.00020 0.00018 2.09150 A19 2.08779 0.00000 -0.00018 0.00003 -0.00016 2.08763 A20 2.06811 -0.00003 0.00030 -0.00009 0.00021 2.06833 A21 2.10833 0.00000 -0.00030 -0.00002 -0.00032 2.10801 A22 2.10569 0.00003 -0.00003 0.00010 0.00007 2.10575 A23 2.11373 -0.00002 -0.00029 -0.00013 -0.00042 2.11331 A24 2.08302 0.00002 0.00004 0.00021 0.00025 2.08327 A25 2.08642 -0.00001 0.00025 -0.00008 0.00017 2.08658 A26 2.08416 0.00003 -0.00007 0.00024 0.00017 2.08433 A27 2.09750 -0.00001 -0.00035 -0.00004 -0.00038 2.09712 A28 2.10147 -0.00002 0.00043 -0.00021 0.00022 2.10169 A29 2.00047 -0.00001 -0.00180 -0.00034 -0.00215 1.99832 A30 1.99993 -0.00001 -0.00191 -0.00032 -0.00225 1.99768 A31 1.94826 -0.00004 -0.00243 -0.00065 -0.00311 1.94515 D1 -1.01889 -0.00005 -0.00979 -0.00724 -0.01703 -1.03592 D2 2.12326 -0.00004 -0.00937 -0.00789 -0.01726 2.10599 D3 1.03570 -0.00003 -0.00896 -0.00709 -0.01605 1.01964 D4 -2.10534 -0.00002 -0.00854 -0.00775 -0.01629 -2.12163 D5 -3.13454 0.00000 -0.00856 -0.00630 -0.01486 3.13378 D6 0.00760 0.00000 -0.00814 -0.00695 -0.01509 -0.00749 D7 3.12154 0.00000 -0.00452 -0.00007 -0.00459 3.11694 D8 -0.02060 -0.00001 -0.00493 0.00057 -0.00436 -0.02496 D9 -2.29494 0.00010 0.01177 0.00783 0.01960 -2.27534 D10 0.91454 0.00010 0.01126 0.00749 0.01875 0.93329 D11 -3.07628 0.00001 0.00020 -0.00051 -0.00031 -3.07660 D12 0.05650 0.00000 -0.00080 0.00009 -0.00070 0.05579 D13 -0.00105 0.00000 0.00063 -0.00021 0.00041 -0.00064 D14 3.13173 0.00000 -0.00037 0.00039 0.00002 3.13175 D15 3.07628 0.00001 0.00006 0.00052 0.00057 3.07685 D16 -0.07669 0.00001 0.00170 -0.00029 0.00141 -0.07528 D17 0.00486 0.00000 -0.00047 0.00012 -0.00035 0.00451 D18 3.13508 0.00000 0.00117 -0.00069 0.00048 3.13556 D19 -0.00227 0.00000 -0.00043 0.00019 -0.00024 -0.00252 D20 -3.13775 0.00000 -0.00005 0.00008 0.00004 -3.13771 D21 -3.13490 0.00000 0.00059 -0.00043 0.00016 -3.13474 D22 0.01282 0.00000 0.00097 -0.00054 0.00044 0.01325 D23 0.00172 0.00000 0.00009 -0.00008 0.00002 0.00173 D24 -3.09091 0.00001 0.00069 0.00024 0.00093 -3.08998 D25 3.13720 0.00000 -0.00029 0.00003 -0.00026 3.13694 D26 0.04458 0.00001 0.00031 0.00035 0.00065 0.04523 D27 0.00216 0.00000 0.00005 -0.00002 0.00004 0.00220 D28 -3.13281 0.00000 0.00011 0.00025 0.00036 -3.13245 D29 3.09486 -0.00001 -0.00055 -0.00034 -0.00088 3.09398 D30 -0.04011 -0.00001 -0.00049 -0.00007 -0.00056 -0.04067 D31 -0.45453 -0.00005 -0.00543 -0.00156 -0.00698 -0.46152 D32 -2.74019 0.00002 0.00193 0.00008 0.00200 -2.73819 D33 2.73709 -0.00004 -0.00483 -0.00123 -0.00606 2.73103 D34 0.45143 0.00003 0.00253 0.00041 0.00293 0.45436 D35 -0.00544 0.00000 0.00013 -0.00001 0.00013 -0.00531 D36 -3.13563 0.00000 -0.00151 0.00080 -0.00071 -3.13634 D37 3.12952 0.00000 0.00008 -0.00027 -0.00019 3.12932 D38 -0.00068 0.00000 -0.00157 0.00054 -0.00102 -0.00170 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.039198 0.001800 NO RMS Displacement 0.007076 0.001200 NO Predicted change in Energy=-4.167103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049536 0.052679 0.000312 2 6 0 -0.013043 -0.023080 1.497662 3 8 0 1.240594 -0.088565 2.010697 4 6 0 1.419024 -0.135870 3.391783 5 6 0 2.327406 0.750675 3.938821 6 6 0 2.609724 0.704846 5.293211 7 6 0 1.982215 -0.228926 6.116794 8 6 0 1.067907 -1.113917 5.544174 9 6 0 0.786948 -1.073767 4.189912 10 1 0 0.074077 -1.760399 3.759023 11 1 0 0.566203 -1.839099 6.172366 12 7 0 2.216839 -0.239619 7.492667 13 1 0 3.110749 0.135301 7.766869 14 1 0 2.035388 -1.123961 7.939906 15 1 0 3.318912 1.402843 5.719404 16 1 0 2.815497 1.468385 3.293908 17 8 0 -1.010158 -0.026661 2.156382 18 1 0 0.614380 0.934976 -0.296308 19 1 0 0.574276 -0.819207 -0.387058 20 1 0 -0.957247 0.096658 -0.399958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500571 0.000000 3 O 2.340986 1.356133 0.000000 4 C 3.662394 2.377232 1.393368 0.000000 5 C 4.603015 3.469245 2.367097 1.382162 0.000000 6 C 5.915629 4.670650 3.644025 2.395829 1.384260 7 C 6.420740 5.035853 4.174894 2.784157 2.412953 8 C 5.756078 4.328122 3.683290 2.390114 2.764091 9 C 4.400615 2.998690 2.434214 1.384263 2.400969 10 H 4.173220 2.853003 2.685597 2.140758 3.378656 11 H 6.476112 5.048397 4.564939 3.370451 3.846751 12 N 7.805001 6.399950 5.570267 4.179058 3.690898 13 H 8.348489 7.006149 6.056494 4.698600 3.955536 14 H 8.268328 6.849126 6.071183 4.694854 4.428117 15 H 6.724566 5.564017 4.505354 3.375652 2.139832 16 H 4.527973 3.667643 2.559500 2.129166 1.081320 17 O 2.403724 1.195058 2.256311 2.727466 3.862729 18 H 1.088797 2.128346 2.600394 3.923796 4.572171 19 H 1.088849 2.128599 2.593655 3.931945 4.924554 20 H 1.084325 2.122927 3.267425 4.480852 5.481030 6 7 8 9 10 6 C 0.000000 7 C 1.394268 0.000000 8 C 2.397515 1.395372 0.000000 9 C 2.775472 2.419772 1.383681 0.000000 10 H 3.854953 3.397865 2.142989 1.079497 0.000000 11 H 3.379430 2.144957 1.082693 2.136489 2.464266 12 N 2.425692 1.395776 2.425091 3.694399 4.565556 13 H 2.587352 2.031994 3.267128 4.433567 5.373815 14 H 3.267934 2.031663 2.583729 3.952667 4.661714 15 H 1.082492 2.146473 3.381095 3.857951 4.937423 16 H 2.150011 3.397633 3.845263 3.373481 4.261075 17 O 4.845445 4.967904 4.120390 2.908825 2.598051 18 H 5.939451 6.659844 6.206035 4.918435 4.899253 19 H 6.223443 6.680631 5.959030 4.588975 4.280892 20 H 6.745765 7.156430 6.395267 5.047674 4.670055 11 12 13 14 15 11 H 0.000000 12 N 2.650685 0.000000 13 H 3.593802 1.007386 0.000000 14 H 2.407099 1.007476 1.664959 0.000000 15 H 4.277005 2.656446 2.417045 3.600389 0.000000 16 H 4.927910 4.572226 4.676716 5.377186 2.478055 17 O 4.679527 6.239775 6.963165 6.627863 5.786143 18 H 7.038577 8.038388 8.478571 8.607770 6.612275 19 H 6.638245 8.069945 8.592515 8.459673 7.054036 20 H 7.018796 8.513603 9.123987 8.944222 7.578802 16 17 18 19 20 16 H 0.000000 17 O 4.262014 0.000000 18 H 4.244889 3.095086 0.000000 19 H 4.879104 3.099621 1.756986 0.000000 20 H 5.455261 2.559860 1.784246 1.784527 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882935 0.308216 -0.163389 2 6 0 -2.508634 -0.191976 0.172494 3 8 0 -1.573891 0.575224 -0.441312 4 6 0 -0.221398 0.305546 -0.242543 5 6 0 0.587656 1.371328 0.103740 6 6 0 1.952923 1.188193 0.240425 7 6 0 2.523775 -0.067067 0.034426 8 6 0 1.688695 -1.129426 -0.313563 9 6 0 0.324232 -0.948693 -0.455512 10 1 0 -0.312477 -1.779219 -0.720354 11 1 0 2.116184 -2.112018 -0.468450 12 7 0 3.890563 -0.271065 0.230552 13 1 0 4.457540 0.552647 0.108636 14 1 0 4.271075 -1.057737 -0.270813 15 1 0 2.583540 2.024004 0.515254 16 1 0 0.139909 2.343738 0.256035 17 8 0 -2.256766 -1.125917 0.874264 18 1 0 -3.984034 1.341962 0.163152 19 1 0 -4.023924 0.289147 -1.242903 20 1 0 -4.622390 -0.316254 0.325492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5966411 0.5741631 0.5202364 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7717584645 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001425 -0.000066 -0.000353 Ang= 0.17 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463386729 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0055 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 -0.000016541 -0.000089816 -0.000031908 2 6 -0.000475847 -0.000026450 -0.000091747 3 8 0.000262536 -0.000115041 0.000367214 4 6 0.000078350 0.000151511 -0.000293886 5 6 -0.000025560 -0.000005494 -0.000150093 6 6 -0.000049183 -0.000072329 0.000141981 7 6 0.000056757 0.000119378 0.000079604 8 6 -0.000022238 -0.000011122 0.000020221 9 6 0.000014588 -0.000114473 0.000025375 10 1 -0.000027325 0.000017365 0.000016418 11 1 0.000006092 -0.000015142 0.000018637 12 7 0.000104597 -0.000104189 -0.000109871 13 1 -0.000019343 0.000058186 -0.000006182 14 1 -0.000030275 0.000041644 0.000002526 15 1 0.000031995 0.000023345 -0.000015861 16 1 -0.000000085 0.000021952 0.000018131 17 8 0.000110644 0.000069234 -0.000047775 18 1 -0.000000032 0.000022314 0.000009957 19 1 0.000050250 0.000021859 0.000023520 20 1 -0.000049381 0.000007270 0.000023738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475847 RMS 0.000110951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338089 RMS 0.000058647 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.89D-06 DEPred=-4.17D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 2.9241D-01 1.4962D-01 Trust test= 1.65D+00 RLast= 4.99D-02 DXMaxT set to 1.74D-01 ITU= 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00176 0.01243 0.02007 0.02026 0.02099 Eigenvalues --- 0.02103 0.02121 0.02124 0.02131 0.02135 Eigenvalues --- 0.02167 0.02272 0.02353 0.04739 0.05108 Eigenvalues --- 0.07197 0.07469 0.14966 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16027 0.16134 Eigenvalues --- 0.16645 0.20323 0.22019 0.23201 0.24390 Eigenvalues --- 0.24968 0.25315 0.26418 0.30853 0.32205 Eigenvalues --- 0.32216 0.32418 0.33149 0.33334 0.33338 Eigenvalues --- 0.33641 0.37232 0.41780 0.42456 0.44360 Eigenvalues --- 0.44431 0.45026 0.45946 0.46338 0.47085 Eigenvalues --- 0.49720 0.51438 0.65552 1.00234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.03381721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73282 -1.64727 0.90313 0.00523 0.00608 Iteration 1 RMS(Cart)= 0.00422343 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83567 -0.00001 0.00005 -0.00024 -0.00019 2.83548 R2 2.05753 0.00003 0.00001 0.00016 0.00016 2.05769 R3 2.05763 0.00000 -0.00015 0.00003 -0.00012 2.05751 R4 2.04908 0.00003 0.00003 0.00000 0.00003 2.04911 R5 2.56272 0.00034 0.00010 0.00037 0.00047 2.56319 R6 2.25833 -0.00013 -0.00007 -0.00007 -0.00014 2.25819 R7 2.63308 -0.00022 0.00001 -0.00036 -0.00035 2.63273 R8 2.61191 -0.00001 -0.00004 -0.00013 -0.00017 2.61174 R9 2.61588 0.00012 -0.00009 0.00005 -0.00004 2.61584 R10 2.61587 0.00012 0.00004 0.00011 0.00015 2.61602 R11 2.04340 0.00000 -0.00002 0.00002 0.00000 2.04340 R12 2.63479 -0.00006 0.00002 -0.00014 -0.00012 2.63467 R13 2.04561 0.00003 -0.00004 0.00007 0.00003 2.04565 R14 2.63687 0.00004 0.00002 0.00000 0.00002 2.63689 R15 2.63763 -0.00010 0.00042 -0.00012 0.00030 2.63794 R16 2.61478 0.00003 -0.00002 -0.00006 -0.00007 2.61471 R17 2.04599 0.00002 -0.00004 0.00006 0.00002 2.04601 R18 2.03995 0.00000 0.00011 0.00006 0.00016 2.04012 R19 1.90368 -0.00001 0.00013 -0.00001 0.00012 1.90380 R20 1.90385 -0.00002 0.00013 -0.00002 0.00011 1.90397 A1 1.91175 -0.00004 -0.00030 -0.00050 -0.00081 1.91095 A2 1.91205 -0.00001 0.00061 0.00018 0.00079 1.91284 A3 1.90888 -0.00002 -0.00006 -0.00008 -0.00014 1.90874 A4 1.87753 -0.00001 0.00004 -0.00002 0.00002 1.87755 A5 1.92650 0.00002 -0.00055 -0.00012 -0.00067 1.92583 A6 1.92688 0.00005 0.00027 0.00054 0.00080 1.92769 A7 1.91918 -0.00009 0.00042 -0.00050 -0.00008 1.91910 A8 2.19564 0.00006 0.00004 0.00020 0.00024 2.19587 A9 2.16837 0.00003 -0.00046 0.00031 -0.00016 2.16821 A10 2.08862 0.00017 -0.00058 -0.00066 -0.00124 2.08738 A11 2.04281 0.00005 0.00086 0.00045 0.00131 2.04412 A12 2.13651 -0.00003 -0.00088 -0.00045 -0.00133 2.13518 A13 2.10190 -0.00002 0.00004 -0.00001 0.00003 2.10193 A14 2.09445 -0.00002 -0.00012 -0.00008 -0.00020 2.09424 A15 2.07869 0.00004 0.00023 0.00014 0.00037 2.07906 A16 2.11001 -0.00002 -0.00010 -0.00007 -0.00017 2.10984 A17 2.10404 0.00003 0.00007 0.00006 0.00013 2.10417 A18 2.09150 -0.00003 -0.00004 -0.00007 -0.00011 2.09138 A19 2.08763 0.00000 -0.00003 0.00001 -0.00001 2.08762 A20 2.06833 0.00001 0.00003 0.00005 0.00009 2.06842 A21 2.10801 0.00001 -0.00009 0.00003 -0.00007 2.10795 A22 2.10575 -0.00001 0.00005 -0.00007 -0.00002 2.10573 A23 2.11331 -0.00001 -0.00016 -0.00013 -0.00028 2.11303 A24 2.08327 0.00000 0.00014 0.00002 0.00016 2.08343 A25 2.08658 0.00000 0.00001 0.00011 0.00013 2.08671 A26 2.08433 0.00001 0.00014 0.00011 0.00024 2.08457 A27 2.09712 0.00000 -0.00011 -0.00017 -0.00027 2.09685 A28 2.10169 -0.00001 -0.00003 0.00006 0.00003 2.10172 A29 1.99832 0.00002 -0.00065 0.00018 -0.00046 1.99786 A30 1.99768 0.00002 -0.00067 0.00018 -0.00048 1.99720 A31 1.94515 0.00003 -0.00100 0.00034 -0.00065 1.94450 D1 -1.03592 0.00000 -0.00715 -0.00503 -0.01218 -1.04810 D2 2.10599 -0.00003 -0.00776 -0.00544 -0.01320 2.09279 D3 1.01964 -0.00003 -0.00692 -0.00525 -0.01217 1.00748 D4 -2.12163 -0.00006 -0.00753 -0.00566 -0.01318 -2.13481 D5 3.13378 0.00002 -0.00625 -0.00452 -0.01077 3.12302 D6 -0.00749 -0.00001 -0.00685 -0.00493 -0.01178 -0.01927 D7 3.11694 0.00001 -0.00117 -0.00066 -0.00183 3.11511 D8 -0.02496 0.00003 -0.00057 -0.00026 -0.00083 -0.02580 D9 -2.27534 0.00005 0.00826 0.00345 0.01171 -2.26363 D10 0.93329 0.00006 0.00793 0.00359 0.01152 0.94481 D11 -3.07660 0.00001 -0.00042 0.00069 0.00027 -3.07633 D12 0.05579 0.00002 -0.00009 0.00027 0.00017 0.05597 D13 -0.00064 0.00000 -0.00014 0.00054 0.00040 -0.00024 D14 3.13175 0.00000 0.00018 0.00012 0.00030 3.13205 D15 3.07685 -0.00001 0.00045 -0.00059 -0.00014 3.07671 D16 -0.07528 -0.00002 0.00015 -0.00015 0.00000 -0.07528 D17 0.00451 0.00000 0.00009 -0.00047 -0.00038 0.00413 D18 3.13556 -0.00001 -0.00021 -0.00003 -0.00024 3.13532 D19 -0.00252 0.00001 0.00014 -0.00018 -0.00005 -0.00256 D20 -3.13771 0.00000 0.00010 -0.00046 -0.00035 -3.13806 D21 -3.13474 0.00000 -0.00020 0.00025 0.00005 -3.13469 D22 0.01325 -0.00001 -0.00023 -0.00003 -0.00025 0.01300 D23 0.00173 0.00000 -0.00008 -0.00023 -0.00030 0.00143 D24 -3.08998 -0.00001 0.00019 -0.00049 -0.00030 -3.09028 D25 3.13694 0.00000 -0.00004 0.00004 0.00000 3.13694 D26 0.04523 0.00000 0.00022 -0.00022 0.00000 0.04523 D27 0.00220 0.00000 0.00003 0.00029 0.00032 0.00252 D28 -3.13245 0.00000 0.00017 -0.00020 -0.00003 -3.13247 D29 3.09398 0.00001 -0.00025 0.00056 0.00031 3.09429 D30 -0.04067 0.00000 -0.00010 0.00007 -0.00003 -0.04070 D31 -0.46152 0.00004 -0.00224 0.00052 -0.00172 -0.46324 D32 -2.73819 -0.00003 0.00051 -0.00035 0.00017 -2.73802 D33 2.73103 0.00004 -0.00197 0.00025 -0.00172 2.72931 D34 0.45436 -0.00004 0.00079 -0.00062 0.00017 0.45453 D35 -0.00531 0.00000 -0.00003 0.00005 0.00002 -0.00529 D36 -3.13634 0.00001 0.00027 -0.00039 -0.00012 -3.13646 D37 3.12932 0.00000 -0.00018 0.00054 0.00037 3.12969 D38 -0.00170 0.00002 0.00013 0.00010 0.00023 -0.00147 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.028530 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-1.032623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049178 0.052830 0.001053 2 6 0 -0.011992 -0.019426 1.498536 3 8 0 1.241979 -0.095479 2.009953 4 6 0 1.420389 -0.139438 3.390964 5 6 0 2.326857 0.749103 3.937713 6 6 0 2.608048 0.704957 5.292472 7 6 0 1.981356 -0.228911 6.116462 8 6 0 1.068591 -1.115727 5.544174 9 6 0 0.788861 -1.077201 4.189651 10 1 0 0.077258 -1.765221 3.758665 11 1 0 0.567482 -1.841097 6.172642 12 7 0 2.215238 -0.237994 7.492634 13 1 0 3.109269 0.137094 7.766444 14 1 0 2.034767 -1.122454 7.940170 15 1 0 3.316021 1.404313 5.718500 16 1 0 2.814547 1.467001 3.292703 17 8 0 -1.007913 -0.011564 2.158885 18 1 0 0.611361 0.936327 -0.297363 19 1 0 0.576016 -0.818132 -0.385372 20 1 0 -0.958087 0.094309 -0.398318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500472 0.000000 3 O 2.341036 1.356383 0.000000 4 C 3.661787 2.376426 1.393181 0.000000 5 C 4.601077 3.465608 2.367813 1.382073 0.000000 6 C 5.913730 4.667257 3.644416 2.395677 1.384337 7 C 6.419573 5.034139 4.174673 2.784067 2.413054 8 C 5.755947 4.328594 3.682620 2.390234 2.764334 9 C 4.400961 3.000393 2.433141 1.384243 2.400894 10 H 4.174415 2.857262 2.683766 2.140648 3.378547 11 H 6.476427 5.049905 4.564001 3.370582 3.847005 12 N 7.803857 6.398245 5.570219 4.179139 3.691109 13 H 8.347009 7.003816 6.056241 4.698256 3.955491 14 H 8.267613 6.848397 6.070474 4.694577 4.428059 15 H 6.722200 5.559749 4.506035 3.375502 2.139848 16 H 4.525716 3.663035 2.561204 2.129314 1.081321 17 O 2.403711 1.194982 2.256376 2.725990 3.855325 18 H 1.088884 2.127742 2.604998 3.926265 4.573166 19 H 1.088787 2.129036 2.589076 3.928651 4.920440 20 H 1.084344 2.122755 3.267427 4.480005 5.479122 6 7 8 9 10 6 C 0.000000 7 C 1.394206 0.000000 8 C 2.397534 1.395383 0.000000 9 C 2.775201 2.419553 1.383642 0.000000 10 H 3.854768 3.397800 2.143042 1.079583 0.000000 11 H 3.379497 2.145073 1.082702 2.136539 2.464419 12 N 2.425731 1.395935 2.425224 3.694390 4.565732 13 H 2.587321 2.031893 3.266865 4.433086 5.373471 14 H 3.267780 2.031547 2.583473 3.952306 4.661542 15 H 1.082509 2.146421 3.381114 3.857697 4.937255 16 H 2.149983 3.397637 3.845513 3.373557 4.261119 17 O 4.838175 4.964411 4.122042 2.913415 2.610020 18 H 5.940248 6.661217 6.208345 4.921291 4.902549 19 H 6.219876 6.678024 5.957408 4.587293 4.280044 20 H 6.743538 7.154520 6.394125 5.047150 4.670150 11 12 13 14 15 11 H 0.000000 12 N 2.650928 0.000000 13 H 3.593622 1.007449 0.000000 14 H 2.406974 1.007535 1.664691 0.000000 15 H 4.277078 2.656398 2.417161 3.600275 0.000000 16 H 4.928170 4.572264 4.676524 5.377014 2.477881 17 O 4.683941 6.236092 6.958304 6.626856 5.776848 18 H 7.041092 8.039622 8.479582 8.609391 6.612474 19 H 6.637324 8.067626 8.589641 8.457849 7.050117 20 H 7.017882 8.511613 9.121873 8.942487 7.576251 16 17 18 19 20 16 H 0.000000 17 O 4.252399 0.000000 18 H 4.245494 3.090907 0.000000 19 H 4.874535 3.103648 1.757021 0.000000 20 H 5.453503 2.559879 1.783916 1.784990 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882678 0.304905 -0.163893 2 6 0 -2.507617 -0.191365 0.174251 3 8 0 -1.574253 0.570968 -0.448207 4 6 0 -0.221824 0.304115 -0.246524 5 6 0 0.585435 1.370160 0.102772 6 6 0 1.950667 1.187925 0.241775 7 6 0 2.523051 -0.066469 0.035181 8 6 0 1.689665 -1.129298 -0.315475 9 6 0 0.325375 -0.949379 -0.459725 10 1 0 -0.310323 -1.780096 -0.726737 11 1 0 2.118300 -2.111314 -0.470908 12 7 0 3.889881 -0.269315 0.233336 13 1 0 4.456027 0.555088 0.111717 14 1 0 4.271647 -1.055033 -0.268690 15 1 0 2.580043 2.024015 0.518659 16 1 0 0.136786 2.342081 0.255544 17 8 0 -2.253748 -1.118022 0.884771 18 1 0 -3.987195 1.337703 0.164853 19 1 0 -4.021802 0.287881 -1.243621 20 1 0 -4.621093 -0.322258 0.323149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950827 0.5741575 0.5207593 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8011387269 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000958 -0.000010 -0.000191 Ang= 0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463389952 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0055 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 -0.000039393 -0.000076780 -0.000071222 2 6 -0.000398352 -0.000007458 -0.000071964 3 8 0.000193054 -0.000052381 0.000251944 4 6 0.000050711 0.000085083 -0.000171842 5 6 0.000004564 -0.000005874 -0.000117784 6 6 -0.000017046 -0.000045146 0.000112289 7 6 0.000061460 0.000119849 0.000151016 8 6 -0.000028763 -0.000018618 -0.000003300 9 6 -0.000003805 -0.000108801 0.000041154 10 1 -0.000018163 0.000022071 0.000009343 11 1 0.000006093 -0.000000181 0.000021823 12 7 0.000146922 -0.000152860 -0.000144597 13 1 -0.000055097 0.000073383 -0.000011883 14 1 -0.000042873 0.000068454 -0.000006666 15 1 0.000019445 0.000018558 -0.000011232 16 1 -0.000007353 0.000011444 0.000004572 17 8 0.000131805 0.000037342 -0.000024918 18 1 -0.000005158 0.000008192 0.000014320 19 1 0.000035939 0.000023395 0.000021318 20 1 -0.000033991 0.000000330 0.000007630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398352 RMS 0.000092238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275194 RMS 0.000048684 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.22D-06 DEPred=-1.03D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 2.9241D-01 1.0349D-01 Trust test= 3.12D+00 RLast= 3.45D-02 DXMaxT set to 1.74D-01 ITU= 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00093 0.01425 0.02003 0.02044 0.02097 Eigenvalues --- 0.02102 0.02121 0.02122 0.02134 0.02139 Eigenvalues --- 0.02173 0.02252 0.02329 0.04871 0.04987 Eigenvalues --- 0.07217 0.07409 0.14895 0.15960 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16027 0.16062 Eigenvalues --- 0.16640 0.20156 0.22038 0.23178 0.24560 Eigenvalues --- 0.24862 0.24974 0.26458 0.31080 0.32204 Eigenvalues --- 0.32210 0.32408 0.33120 0.33328 0.33334 Eigenvalues --- 0.33611 0.36922 0.41775 0.42289 0.44210 Eigenvalues --- 0.44430 0.44548 0.45829 0.46057 0.46817 Eigenvalues --- 0.50421 0.50675 0.59185 0.99523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.09359721D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15358 -1.09856 -0.56658 0.51702 -0.00547 Iteration 1 RMS(Cart)= 0.00513448 RMS(Int)= 0.00002154 Iteration 2 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 0.00004 -0.00011 0.00011 0.00000 2.83548 R2 2.05769 0.00002 0.00024 -0.00005 0.00019 2.05788 R3 2.05751 -0.00001 -0.00005 -0.00016 -0.00021 2.05730 R4 2.04911 0.00002 0.00015 -0.00012 0.00003 2.04914 R5 2.56319 0.00028 0.00078 0.00023 0.00101 2.56420 R6 2.25819 -0.00013 -0.00019 -0.00015 -0.00035 2.25784 R7 2.63273 -0.00009 -0.00072 0.00020 -0.00052 2.63221 R8 2.61174 0.00001 -0.00011 -0.00007 -0.00017 2.61156 R9 2.61584 0.00010 0.00015 0.00001 0.00016 2.61600 R10 2.61602 0.00010 0.00026 0.00007 0.00033 2.61635 R11 2.04340 0.00000 0.00005 -0.00008 -0.00002 2.04338 R12 2.63467 -0.00004 -0.00016 -0.00005 -0.00021 2.63446 R13 2.04565 0.00002 0.00011 -0.00007 0.00004 2.04569 R14 2.63689 0.00006 0.00009 0.00010 0.00019 2.63708 R15 2.63794 -0.00015 0.00008 -0.00020 -0.00012 2.63782 R16 2.61471 0.00003 -0.00003 -0.00007 -0.00010 2.61460 R17 2.04601 0.00001 0.00009 -0.00007 0.00002 2.04603 R18 2.04012 0.00000 0.00023 -0.00007 0.00016 2.04027 R19 1.90380 -0.00004 0.00011 -0.00016 -0.00005 1.90376 R20 1.90397 -0.00004 0.00010 -0.00015 -0.00006 1.90391 A1 1.91095 -0.00004 -0.00085 -0.00050 -0.00135 1.90960 A2 1.91284 -0.00001 0.00075 0.00014 0.00089 1.91373 A3 1.90874 0.00001 -0.00012 0.00026 0.00014 1.90887 A4 1.87755 -0.00001 -0.00005 -0.00011 -0.00016 1.87739 A5 1.92583 0.00001 -0.00065 -0.00016 -0.00081 1.92502 A6 1.92769 0.00003 0.00093 0.00035 0.00128 1.92896 A7 1.91910 -0.00004 -0.00016 0.00006 -0.00010 1.91900 A8 2.19587 0.00007 0.00041 0.00024 0.00065 2.19653 A9 2.16821 -0.00003 -0.00025 -0.00030 -0.00055 2.16766 A10 2.08738 0.00014 -0.00082 -0.00030 -0.00113 2.08625 A11 2.04412 0.00001 0.00142 0.00009 0.00152 2.04564 A12 2.13518 0.00001 -0.00127 -0.00016 -0.00143 2.13375 A13 2.10193 -0.00002 -0.00014 0.00008 -0.00007 2.10186 A14 2.09424 0.00000 -0.00015 -0.00001 -0.00016 2.09408 A15 2.07906 0.00002 0.00049 -0.00008 0.00041 2.07947 A16 2.10984 -0.00001 -0.00033 0.00009 -0.00025 2.10960 A17 2.10417 0.00001 0.00021 -0.00005 0.00015 2.10432 A18 2.09138 -0.00001 -0.00024 0.00008 -0.00016 2.09122 A19 2.08762 0.00000 0.00003 -0.00002 0.00001 2.08763 A20 2.06842 0.00000 0.00002 0.00004 0.00007 2.06848 A21 2.10795 0.00001 0.00000 0.00004 0.00003 2.10798 A22 2.10573 -0.00002 -0.00001 -0.00009 -0.00010 2.10563 A23 2.11303 0.00000 -0.00027 -0.00001 -0.00028 2.11274 A24 2.08343 -0.00001 0.00019 -0.00011 0.00008 2.08351 A25 2.08671 0.00001 0.00008 0.00013 0.00021 2.08692 A26 2.08457 0.00000 0.00034 -0.00004 0.00030 2.08487 A27 2.09685 -0.00001 -0.00024 -0.00018 -0.00042 2.09643 A28 2.10172 0.00001 -0.00011 0.00022 0.00011 2.10183 A29 1.99786 0.00003 -0.00013 0.00041 0.00029 1.99815 A30 1.99720 0.00003 -0.00012 0.00039 0.00027 1.99748 A31 1.94450 0.00004 -0.00021 0.00064 0.00044 1.94494 D1 -1.04810 0.00000 -0.01213 -0.00516 -0.01729 -1.06539 D2 2.09279 -0.00001 -0.01341 -0.00512 -0.01853 2.07427 D3 1.00748 -0.00004 -0.01226 -0.00550 -0.01775 0.98972 D4 -2.13481 -0.00005 -0.01354 -0.00546 -0.01899 -2.15381 D5 3.12302 0.00001 -0.01072 -0.00481 -0.01553 3.10748 D6 -0.01927 -0.00001 -0.01200 -0.00478 -0.01677 -0.03605 D7 3.11511 0.00000 -0.00097 -0.00128 -0.00225 3.11287 D8 -0.02580 0.00001 0.00028 -0.00131 -0.00103 -0.02683 D9 -2.26363 0.00001 0.01111 0.00154 0.01265 -2.25098 D10 0.94481 0.00002 0.01096 0.00141 0.01237 0.95719 D11 -3.07633 0.00000 0.00012 -0.00014 -0.00002 -3.07635 D12 0.05597 0.00001 0.00031 -0.00001 0.00030 0.05627 D13 -0.00024 -0.00001 0.00022 -0.00003 0.00019 -0.00005 D14 3.13205 0.00000 0.00041 0.00010 0.00051 3.13256 D15 3.07671 0.00000 -0.00003 0.00024 0.00021 3.07692 D16 -0.07528 -0.00002 -0.00028 -0.00005 -0.00032 -0.07561 D17 0.00413 0.00000 -0.00025 0.00011 -0.00013 0.00400 D18 3.13532 -0.00001 -0.00049 -0.00017 -0.00066 3.13466 D19 -0.00256 0.00000 0.00009 -0.00005 0.00005 -0.00252 D20 -3.13806 0.00000 -0.00037 0.00026 -0.00012 -3.13818 D21 -3.13469 -0.00001 -0.00010 -0.00018 -0.00029 -3.13497 D22 0.01300 -0.00001 -0.00057 0.00012 -0.00045 0.01255 D23 0.00143 0.00000 -0.00038 0.00005 -0.00033 0.00110 D24 -3.09028 0.00000 -0.00059 0.00026 -0.00033 -3.09061 D25 3.13694 0.00000 0.00009 -0.00026 -0.00017 3.13677 D26 0.04523 0.00000 -0.00013 -0.00004 -0.00017 0.04506 D27 0.00252 0.00000 0.00035 0.00004 0.00039 0.00291 D28 -3.13247 0.00000 -0.00010 0.00035 0.00025 -3.13222 D29 3.09429 0.00000 0.00057 -0.00017 0.00040 3.09469 D30 -0.04070 0.00001 0.00012 0.00014 0.00026 -0.04045 D31 -0.46324 0.00006 -0.00073 0.00102 0.00029 -0.46295 D32 -2.73802 -0.00005 -0.00021 -0.00071 -0.00092 -2.73894 D33 2.72931 0.00006 -0.00095 0.00124 0.00028 2.72959 D34 0.45453 -0.00005 -0.00043 -0.00050 -0.00092 0.45360 D35 -0.00529 0.00000 -0.00005 -0.00012 -0.00016 -0.00546 D36 -3.13646 0.00001 0.00020 0.00017 0.00037 -3.13608 D37 3.12969 0.00000 0.00041 -0.00043 -0.00002 3.12967 D38 -0.00147 0.00001 0.00065 -0.00014 0.00051 -0.00096 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.031239 0.001800 NO RMS Displacement 0.005134 0.001200 NO Predicted change in Energy=-1.293831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048508 0.053281 0.001646 2 6 0 -0.011153 -0.015492 1.499352 3 8 0 1.243286 -0.103440 2.009133 4 6 0 1.422025 -0.143785 3.389933 5 6 0 2.326873 0.746556 3.936204 6 6 0 2.606899 0.704383 5.291446 7 6 0 1.980783 -0.229139 6.116076 8 6 0 1.069258 -1.117723 5.544310 9 6 0 0.790855 -1.081151 4.189516 10 1 0 0.080008 -1.770129 3.758603 11 1 0 0.568377 -1.842768 6.173350 12 7 0 2.213803 -0.236404 7.492342 13 1 0 3.107060 0.140149 7.766576 14 1 0 2.033297 -1.120187 7.941135 15 1 0 3.313744 1.405132 5.717117 16 1 0 2.814185 1.464559 3.291048 17 8 0 -1.005306 0.004967 2.161761 18 1 0 0.604533 0.940352 -0.298073 19 1 0 0.581416 -0.814317 -0.383707 20 1 0 -0.959223 0.088447 -0.397200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500471 0.000000 3 O 2.341380 1.356919 0.000000 4 C 3.661403 2.375869 1.392905 0.000000 5 C 4.599165 3.461983 2.368598 1.381980 0.000000 6 C 5.911961 4.663946 3.644942 2.395635 1.384513 7 C 6.418700 5.032653 4.174528 2.784125 2.413214 8 C 5.756240 4.329421 3.681920 2.390468 2.764622 9 C 4.401848 3.002636 2.432012 1.384327 2.400840 10 H 4.176188 2.862040 2.681737 2.140542 3.378409 11 H 6.477283 5.051836 4.563055 3.370856 3.847302 12 N 7.802752 6.396495 5.570024 4.179144 3.691221 13 H 8.346042 7.001826 6.056496 4.698400 3.955777 14 H 8.267521 6.848116 6.070135 4.694726 4.428361 15 H 6.719811 5.555416 4.506853 3.375430 2.139927 16 H 4.523366 3.658314 2.563133 2.129474 1.081309 17 O 2.403945 1.194798 2.256371 2.724421 3.847339 18 H 1.088986 2.126839 2.611647 3.930017 4.575271 19 H 1.088676 2.129594 2.582460 3.923850 4.913713 20 H 1.084360 2.122864 3.267767 4.479582 5.478131 6 7 8 9 10 6 C 0.000000 7 C 1.394095 0.000000 8 C 2.397572 1.395484 0.000000 9 C 2.774960 2.419398 1.383587 0.000000 10 H 3.854607 3.397833 2.143128 1.079666 0.000000 11 H 3.379543 2.145220 1.082712 2.136623 2.464708 12 N 2.425602 1.395872 2.425187 3.694190 4.565763 13 H 2.587429 2.032000 3.267008 4.433028 5.373644 14 H 3.267862 2.031640 2.583437 3.952193 4.661688 15 H 1.082531 2.146345 3.381179 3.857478 4.937115 16 H 2.149984 3.397641 3.845795 3.373685 4.261166 17 O 4.830335 4.960660 4.123819 2.918499 2.622743 18 H 5.942043 6.663564 6.211688 4.925408 4.906980 19 H 6.214209 6.674417 5.955790 4.585786 4.280621 20 H 6.742203 7.153129 6.393052 5.046652 4.669583 11 12 13 14 15 11 H 0.000000 12 N 2.650956 0.000000 13 H 3.593778 1.007425 0.000000 14 H 2.406902 1.007506 1.664898 0.000000 15 H 4.277154 2.656301 2.417267 3.600421 0.000000 16 H 4.928462 4.572156 4.676558 5.377175 2.477681 17 O 4.688652 6.231855 6.952969 6.625726 5.766733 18 H 7.044599 8.041459 8.481835 8.612301 6.613497 19 H 6.637235 8.064169 8.585860 8.456034 7.043551 20 H 7.016786 8.509905 9.120557 8.941130 7.574745 16 17 18 19 20 16 H 0.000000 17 O 4.241958 0.000000 18 H 4.247251 3.085013 0.000000 19 H 4.866452 3.109392 1.756909 0.000000 20 H 5.453023 2.560736 1.783508 1.785703 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882677 0.301450 -0.164079 2 6 0 -2.506749 -0.190920 0.176225 3 8 0 -1.574653 0.566136 -0.455671 4 6 0 -0.222307 0.302552 -0.251051 5 6 0 0.583011 1.368922 0.101353 6 6 0 1.948284 1.187710 0.243016 7 6 0 2.522390 -0.065699 0.035967 8 6 0 1.690844 -1.129148 -0.317560 9 6 0 0.326772 -0.950171 -0.464492 10 1 0 -0.307893 -1.781185 -0.733369 11 1 0 2.120809 -2.110565 -0.473174 12 7 0 3.889007 -0.267315 0.236383 13 1 0 4.454688 0.557726 0.117141 14 1 0 4.272609 -1.052431 -0.265126 15 1 0 2.576205 2.024141 0.522248 16 1 0 0.133368 2.340259 0.254823 17 8 0 -2.250350 -1.109540 0.895905 18 1 0 -3.991577 1.331810 0.171167 19 1 0 -4.018370 0.291281 -1.244217 20 1 0 -4.620273 -0.330773 0.317671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5932026 0.5741233 0.5212982 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8220073311 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000977 -0.000007 -0.000215 Ang= 0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463392917 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0055 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 -0.000011377 -0.000052744 -0.000017024 2 6 -0.000067884 -0.000018111 0.000004165 3 8 0.000036210 0.000030993 -0.000032990 4 6 -0.000002410 -0.000026793 0.000029630 5 6 0.000012476 -0.000000687 -0.000022143 6 6 0.000021231 0.000004282 -0.000005274 7 6 0.000025967 0.000063024 0.000170273 8 6 -0.000011026 -0.000007252 -0.000030149 9 6 -0.000022818 -0.000024619 0.000043723 10 1 -0.000001723 0.000006275 0.000002679 11 1 0.000009000 0.000006941 0.000017255 12 7 0.000113858 -0.000123303 -0.000137072 13 1 -0.000047308 0.000061247 -0.000010958 14 1 -0.000024348 0.000058998 -0.000005972 15 1 0.000010494 0.000007343 -0.000009536 16 1 -0.000003629 -0.000000454 -0.000019283 17 8 0.000006433 0.000009714 0.000005323 18 1 -0.000025493 0.000011937 0.000007756 19 1 0.000003988 0.000005010 0.000005344 20 1 -0.000021641 -0.000011802 0.000004253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170273 RMS 0.000043210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140578 RMS 0.000024444 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 1 2 3 4 5 6 7 8 9 10 DE= -2.96D-06 DEPred=-1.29D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.9241D-01 1.4003D-01 Trust test= 2.29D+00 RLast= 4.67D-02 DXMaxT set to 1.74D-01 ITU= 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00072 0.01511 0.01990 0.02058 0.02101 Eigenvalues --- 0.02102 0.02121 0.02127 0.02136 0.02141 Eigenvalues --- 0.02162 0.02291 0.02475 0.03907 0.04982 Eigenvalues --- 0.07208 0.07244 0.15024 0.15893 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16031 0.16119 Eigenvalues --- 0.16637 0.20312 0.22076 0.23156 0.24344 Eigenvalues --- 0.24875 0.25074 0.25979 0.31045 0.32183 Eigenvalues --- 0.32207 0.32468 0.33120 0.33331 0.33334 Eigenvalues --- 0.33643 0.37463 0.41459 0.41824 0.42776 Eigenvalues --- 0.44430 0.44572 0.45874 0.46015 0.46803 Eigenvalues --- 0.49818 0.52143 0.56083 0.98893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.57167116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81309 -1.19722 0.00209 0.93129 -0.54924 Iteration 1 RMS(Cart)= 0.00351381 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 0.00002 0.00002 -0.00003 -0.00001 2.83547 R2 2.05788 0.00001 0.00007 0.00004 0.00011 2.05800 R3 2.05730 0.00000 -0.00007 -0.00005 -0.00012 2.05718 R4 2.04914 0.00001 -0.00003 0.00004 0.00001 2.04916 R5 2.56420 0.00004 0.00056 -0.00003 0.00053 2.56473 R6 2.25784 -0.00001 -0.00019 0.00002 -0.00017 2.25767 R7 2.63221 0.00005 -0.00022 0.00009 -0.00014 2.63207 R8 2.61156 0.00001 -0.00007 0.00000 -0.00007 2.61149 R9 2.61600 0.00003 0.00016 0.00001 0.00017 2.61617 R10 2.61635 0.00002 0.00018 -0.00004 0.00014 2.61649 R11 2.04338 0.00001 -0.00003 0.00003 0.00000 2.04338 R12 2.63446 0.00001 -0.00013 0.00009 -0.00004 2.63441 R13 2.04569 0.00000 0.00002 -0.00001 0.00001 2.04570 R14 2.63708 0.00004 0.00012 0.00008 0.00021 2.63729 R15 2.63782 -0.00014 -0.00038 -0.00016 -0.00054 2.63728 R16 2.61460 0.00000 -0.00005 -0.00005 -0.00010 2.61450 R17 2.04603 0.00001 0.00002 0.00000 0.00001 2.04604 R18 2.04027 0.00000 -0.00001 0.00005 0.00004 2.04032 R19 1.90376 -0.00004 -0.00015 -0.00002 -0.00017 1.90358 R20 1.90391 -0.00004 -0.00015 -0.00002 -0.00018 1.90373 A1 1.90960 -0.00002 -0.00065 -0.00016 -0.00081 1.90879 A2 1.91373 0.00001 0.00013 0.00037 0.00049 1.91422 A3 1.90887 0.00001 0.00019 -0.00011 0.00007 1.90895 A4 1.87739 0.00000 -0.00016 0.00014 -0.00002 1.87737 A5 1.92502 0.00000 -0.00013 -0.00033 -0.00045 1.92456 A6 1.92896 0.00001 0.00061 0.00010 0.00070 1.92967 A7 1.91900 -0.00002 -0.00026 0.00003 -0.00023 1.91877 A8 2.19653 0.00001 0.00039 -0.00005 0.00035 2.19687 A9 2.16766 0.00001 -0.00013 0.00002 -0.00012 2.16754 A10 2.08625 0.00003 -0.00022 0.00000 -0.00021 2.08604 A11 2.04564 -0.00005 0.00029 0.00001 0.00029 2.04594 A12 2.13375 0.00005 -0.00025 0.00001 -0.00023 2.13351 A13 2.10186 0.00000 -0.00004 -0.00001 -0.00005 2.10181 A14 2.09408 0.00001 -0.00001 0.00003 0.00001 2.09409 A15 2.07947 -0.00001 0.00007 0.00001 0.00007 2.07955 A16 2.10960 0.00000 -0.00005 -0.00003 -0.00008 2.10951 A17 2.10432 -0.00001 0.00003 0.00000 0.00003 2.10435 A18 2.09122 0.00000 -0.00004 -0.00002 -0.00007 2.09116 A19 2.08763 0.00000 0.00002 0.00002 0.00004 2.08766 A20 2.06848 0.00000 0.00002 -0.00005 -0.00003 2.06845 A21 2.10798 0.00001 0.00008 0.00005 0.00014 2.10812 A22 2.10563 -0.00001 -0.00010 0.00000 -0.00010 2.10553 A23 2.11274 0.00001 -0.00005 0.00002 -0.00003 2.11271 A24 2.08351 -0.00001 -0.00008 0.00001 -0.00007 2.08344 A25 2.08692 0.00000 0.00013 -0.00002 0.00010 2.08702 A26 2.08487 -0.00001 0.00006 0.00001 0.00007 2.08494 A27 2.09643 0.00000 -0.00019 0.00000 -0.00019 2.09624 A28 2.10183 0.00001 0.00013 -0.00001 0.00012 2.10195 A29 1.99815 0.00002 0.00068 0.00022 0.00090 1.99904 A30 1.99748 0.00002 0.00068 0.00025 0.00092 1.99840 A31 1.94494 0.00003 0.00103 0.00022 0.00125 1.94619 D1 -1.06539 -0.00002 -0.00605 -0.00499 -0.01104 -1.07643 D2 2.07427 -0.00002 -0.00630 -0.00532 -0.01162 2.06265 D3 0.98972 -0.00002 -0.00655 -0.00470 -0.01125 0.97847 D4 -2.15381 -0.00002 -0.00680 -0.00503 -0.01183 -2.16564 D5 3.10748 -0.00001 -0.00561 -0.00442 -0.01002 3.09746 D6 -0.03605 0.00000 -0.00586 -0.00475 -0.01060 -0.04665 D7 3.11287 -0.00001 -0.00071 -0.00103 -0.00174 3.11113 D8 -0.02683 -0.00001 -0.00047 -0.00070 -0.00117 -0.02800 D9 -2.25098 -0.00004 0.00198 -0.00007 0.00191 -2.24907 D10 0.95719 -0.00004 0.00200 -0.00018 0.00182 0.95901 D11 -3.07635 0.00000 0.00015 -0.00007 0.00008 -3.07627 D12 0.05627 0.00000 0.00024 -0.00023 0.00001 0.05628 D13 -0.00005 0.00000 0.00012 0.00004 0.00015 0.00010 D14 3.13256 0.00000 0.00021 -0.00012 0.00009 3.13265 D15 3.07692 0.00000 -0.00006 0.00011 0.00005 3.07696 D16 -0.07561 0.00000 -0.00034 0.00013 -0.00021 -0.07582 D17 0.00400 0.00000 -0.00005 -0.00001 -0.00005 0.00394 D18 3.13466 0.00000 -0.00033 0.00002 -0.00032 3.13434 D19 -0.00252 0.00000 -0.00004 -0.00011 -0.00015 -0.00267 D20 -3.13818 0.00000 -0.00002 -0.00021 -0.00022 -3.13840 D21 -3.13497 0.00000 -0.00013 0.00004 -0.00008 -3.13506 D22 0.01255 0.00000 -0.00011 -0.00005 -0.00016 0.01239 D23 0.00110 0.00000 -0.00011 0.00016 0.00004 0.00114 D24 -3.09061 0.00000 -0.00020 -0.00002 -0.00022 -3.09083 D25 3.13677 0.00000 -0.00014 0.00025 0.00012 3.13689 D26 0.04506 0.00000 -0.00022 0.00008 -0.00015 0.04492 D27 0.00291 0.00000 0.00019 -0.00013 0.00006 0.00297 D28 -3.13222 0.00000 0.00015 -0.00008 0.00007 -3.13215 D29 3.09469 0.00000 0.00028 0.00005 0.00033 3.09502 D30 -0.04045 0.00000 0.00024 0.00010 0.00034 -0.04011 D31 -0.46295 0.00005 0.00183 0.00075 0.00258 -0.46037 D32 -2.73894 -0.00003 -0.00102 -0.00004 -0.00106 -2.74000 D33 2.72959 0.00005 0.00174 0.00057 0.00231 2.73190 D34 0.45360 -0.00004 -0.00111 -0.00022 -0.00133 0.45227 D35 -0.00546 0.00000 -0.00011 0.00006 -0.00005 -0.00551 D36 -3.13608 0.00000 0.00018 0.00003 0.00021 -3.13587 D37 3.12967 0.00000 -0.00007 0.00001 -0.00007 3.12960 D38 -0.00096 0.00000 0.00021 -0.00002 0.00020 -0.00076 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.015335 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-3.875254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048426 0.053976 0.001762 2 6 0 -0.011270 -0.015468 1.499432 3 8 0 1.243413 -0.105997 2.008903 4 6 0 1.422311 -0.145283 3.389640 5 6 0 2.327658 0.744813 3.935386 6 6 0 2.607674 0.703269 5.290725 7 6 0 1.980907 -0.229252 6.115953 8 6 0 1.068693 -1.117622 5.544688 9 6 0 0.790438 -1.081728 4.189901 10 1 0 0.078977 -1.770294 3.759289 11 1 0 0.567267 -1.841844 6.174254 12 7 0 2.213988 -0.236119 7.491921 13 1 0 3.106356 0.141729 7.766931 14 1 0 2.032086 -1.118828 7.942050 15 1 0 3.315103 1.403750 5.715884 16 1 0 2.815485 1.462145 3.289868 17 8 0 -1.005008 0.007003 2.162235 18 1 0 0.596569 0.946399 -0.296804 19 1 0 0.589531 -0.808320 -0.383889 20 1 0 -0.959376 0.080962 -0.397560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500468 0.000000 3 O 2.341410 1.357197 0.000000 4 C 3.661281 2.375898 1.392832 0.000000 5 C 4.598430 3.461572 2.368714 1.381942 0.000000 6 C 5.911384 4.663620 3.645062 2.395674 1.384586 7 C 6.418570 5.032567 4.174560 2.784217 2.413278 8 C 5.756528 4.329568 3.681805 2.390549 2.764690 9 C 4.402376 3.003043 2.431869 1.384417 2.400849 10 H 4.177069 2.862606 2.681352 2.140526 3.378364 11 H 6.477884 5.052159 4.562947 3.370979 3.847376 12 N 7.802326 6.396122 5.569779 4.178961 3.691082 13 H 8.346046 7.001845 6.056964 4.698836 3.956111 14 H 8.267923 6.848359 6.070426 4.695110 4.428756 15 H 6.718948 5.554944 4.506989 3.375437 2.139957 16 H 4.522300 3.657806 2.563465 2.129486 1.081311 17 O 2.404074 1.194708 2.256474 2.724259 3.846439 18 H 1.089046 2.126293 2.615765 3.932364 4.576980 19 H 1.088612 2.129901 2.578037 3.920799 4.908101 20 H 1.084367 2.122919 3.267766 4.479565 5.479025 6 7 8 9 10 6 C 0.000000 7 C 1.394071 0.000000 8 C 2.397625 1.395593 0.000000 9 C 2.774955 2.419423 1.383533 0.000000 10 H 3.854624 3.397943 2.143168 1.079688 0.000000 11 H 3.379569 2.145281 1.082718 2.136642 2.464873 12 N 2.425428 1.395586 2.424967 3.693898 4.565578 13 H 2.587587 2.032237 3.267476 4.433448 5.374202 14 H 3.268159 2.031894 2.583693 3.952428 4.662031 15 H 1.082538 2.146353 3.381270 3.857481 4.937138 16 H 2.150001 3.397661 3.845867 3.373746 4.261161 17 O 4.829462 4.960180 4.123834 2.918970 2.623812 18 H 5.943411 6.664983 6.213382 4.927616 4.909197 19 H 6.209594 6.672271 5.955946 4.586357 4.283923 20 H 6.742974 7.153136 6.392182 5.045641 4.667411 11 12 13 14 15 11 H 0.000000 12 N 2.650715 0.000000 13 H 3.594184 1.007333 0.000000 14 H 2.406980 1.007413 1.665451 0.000000 15 H 4.277217 2.656300 2.417243 3.600743 0.000000 16 H 4.928540 4.571995 4.676771 5.377539 2.477616 17 O 4.688985 6.231098 6.952271 6.625533 5.765646 18 H 7.046257 8.042302 8.483533 8.614208 6.614530 19 H 6.639120 8.061926 8.583290 8.455687 7.037701 20 H 7.015452 8.509682 9.121007 8.940774 7.575958 16 17 18 19 20 16 H 0.000000 17 O 4.240891 0.000000 18 H 4.248976 3.081296 0.000000 19 H 4.858639 3.112886 1.756892 0.000000 20 H 5.454757 2.561270 1.783282 1.786092 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882611 0.301719 -0.163178 2 6 0 -2.506697 -0.191292 0.176240 3 8 0 -1.574715 0.565169 -0.457132 4 6 0 -0.222405 0.302258 -0.251904 5 6 0 0.582507 1.368720 0.100995 6 6 0 1.947845 1.187813 0.243130 7 6 0 2.522347 -0.065413 0.036229 8 6 0 1.691118 -1.129113 -0.317720 9 6 0 0.327129 -0.950388 -0.465216 10 1 0 -0.307409 -1.781492 -0.734204 11 1 0 2.121431 -2.110412 -0.473155 12 7 0 3.888693 -0.266756 0.236779 13 1 0 4.454679 0.558328 0.120088 14 1 0 4.273096 -1.052142 -0.263505 15 1 0 2.575426 2.024443 0.522560 16 1 0 0.132653 2.339964 0.254452 17 8 0 -2.249843 -1.109179 0.896543 18 1 0 -3.993582 1.328663 0.181920 19 1 0 -4.015709 0.302014 -1.243623 20 1 0 -4.620383 -0.335815 0.311262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5926589 0.5741508 0.5213659 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8253742238 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000008 -0.000043 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(RM062X) = -515.463394196 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0055 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 -0.000000602 -0.000044572 0.000008738 2 6 0.000172423 -0.000047408 0.000022560 3 8 -0.000093806 0.000071644 -0.000118734 4 6 -0.000035851 -0.000077118 0.000098156 5 6 0.000029128 -0.000003041 0.000017052 6 6 0.000023410 0.000023161 -0.000053322 7 6 -0.000001801 -0.000004286 0.000084585 8 6 0.000017584 0.000020410 -0.000006001 9 6 -0.000019959 0.000018687 0.000002344 10 1 0.000012024 -0.000001106 0.000013792 11 1 0.000009240 0.000006750 0.000009830 12 7 0.000035484 -0.000030136 -0.000065726 13 1 -0.000004284 0.000029320 -0.000006353 14 1 0.000009724 0.000023475 -0.000000792 15 1 0.000005484 0.000005037 -0.000007684 16 1 -0.000003533 -0.000003963 -0.000022507 17 8 -0.000077546 0.000013708 0.000029458 18 1 -0.000044325 0.000014603 0.000000587 19 1 -0.000012137 0.000000679 -0.000005610 20 1 -0.000020659 -0.000015843 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172423 RMS 0.000043317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099131 RMS 0.000023924 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.28D-06 DEPred=-3.88D-07 R= 3.30D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.9241D-01 8.3220D-02 Trust test= 3.30D+00 RLast= 2.77D-02 DXMaxT set to 1.74D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00032 0.00794 0.01985 0.02022 0.02100 Eigenvalues --- 0.02113 0.02121 0.02125 0.02133 0.02141 Eigenvalues --- 0.02179 0.02293 0.02331 0.04329 0.04976 Eigenvalues --- 0.07177 0.07379 0.14947 0.15992 0.15997 Eigenvalues --- 0.16000 0.16003 0.16025 0.16072 0.16133 Eigenvalues --- 0.16603 0.20452 0.22030 0.23184 0.24308 Eigenvalues --- 0.24960 0.25957 0.26475 0.31040 0.32183 Eigenvalues --- 0.32219 0.32494 0.33114 0.33334 0.33343 Eigenvalues --- 0.33651 0.37949 0.41783 0.42210 0.44248 Eigenvalues --- 0.44430 0.45030 0.45966 0.46371 0.47415 Eigenvalues --- 0.49044 0.51687 0.61171 1.01430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.86922722D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.52011 -1.17532 -0.55637 0.21258 -0.00100 Iteration 1 RMS(Cart)= 0.01102582 RMS(Int)= 0.00014111 Iteration 2 RMS(Cart)= 0.00014475 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83547 0.00001 0.00003 -0.00002 0.00001 2.83548 R2 2.05800 0.00001 0.00020 0.00011 0.00031 2.05831 R3 2.05718 0.00000 -0.00023 -0.00012 -0.00035 2.05683 R4 2.04916 0.00001 0.00002 0.00004 0.00006 2.04922 R5 2.56473 -0.00010 0.00105 -0.00006 0.00099 2.56572 R6 2.25767 0.00007 -0.00035 0.00004 -0.00031 2.25736 R7 2.63207 0.00009 -0.00031 0.00018 -0.00014 2.63194 R8 2.61149 0.00001 -0.00013 -0.00004 -0.00017 2.61132 R9 2.61617 -0.00001 0.00032 -0.00002 0.00030 2.61647 R10 2.61649 -0.00002 0.00029 -0.00003 0.00027 2.61676 R11 2.04338 0.00000 0.00000 0.00001 0.00001 2.04339 R12 2.63441 0.00003 -0.00012 0.00006 -0.00006 2.63435 R13 2.04570 0.00000 0.00003 0.00000 0.00003 2.04573 R14 2.63729 0.00000 0.00038 0.00006 0.00043 2.63772 R15 2.63728 -0.00006 -0.00092 -0.00031 -0.00124 2.63604 R16 2.61450 0.00000 -0.00018 -0.00005 -0.00022 2.61428 R17 2.04604 0.00000 0.00002 0.00000 0.00002 2.04606 R18 2.04032 -0.00001 0.00008 -0.00002 0.00007 2.04038 R19 1.90358 -0.00001 -0.00030 -0.00007 -0.00037 1.90321 R20 1.90373 -0.00001 -0.00031 -0.00007 -0.00038 1.90335 A1 1.90879 -0.00001 -0.00153 -0.00066 -0.00219 1.90660 A2 1.91422 0.00002 0.00089 0.00081 0.00170 1.91593 A3 1.90895 0.00000 0.00019 -0.00012 0.00007 1.90901 A4 1.87737 0.00001 -0.00009 0.00021 0.00012 1.87749 A5 1.92456 -0.00001 -0.00083 -0.00071 -0.00154 1.92302 A6 1.92967 -0.00001 0.00134 0.00047 0.00181 1.93148 A7 1.91877 0.00002 -0.00037 0.00005 -0.00032 1.91845 A8 2.19687 -0.00004 0.00070 -0.00014 0.00056 2.19743 A9 2.16754 0.00001 -0.00034 0.00009 -0.00025 2.16730 A10 2.08604 0.00002 -0.00045 -0.00012 -0.00058 2.08546 A11 2.04594 -0.00007 0.00069 -0.00008 0.00061 2.04655 A12 2.13351 0.00006 -0.00057 0.00006 -0.00052 2.13300 A13 2.10181 0.00000 -0.00011 0.00002 -0.00009 2.10172 A14 2.09409 0.00001 0.00000 0.00002 0.00002 2.09411 A15 2.07955 -0.00002 0.00017 -0.00003 0.00014 2.07969 A16 2.10951 0.00001 -0.00018 0.00001 -0.00016 2.10935 A17 2.10435 -0.00001 0.00007 -0.00001 0.00006 2.10441 A18 2.09116 0.00001 -0.00013 0.00001 -0.00012 2.09104 A19 2.08766 0.00000 0.00006 -0.00001 0.00006 2.08772 A20 2.06845 -0.00001 -0.00004 -0.00004 -0.00008 2.06837 A21 2.10812 0.00001 0.00023 0.00008 0.00031 2.10843 A22 2.10553 0.00000 -0.00018 -0.00003 -0.00020 2.10533 A23 2.11271 0.00001 -0.00009 0.00003 -0.00006 2.11265 A24 2.08344 -0.00001 -0.00011 -0.00005 -0.00016 2.08328 A25 2.08702 0.00000 0.00020 0.00002 0.00022 2.08724 A26 2.08494 -0.00001 0.00016 -0.00001 0.00015 2.08509 A27 2.09624 0.00001 -0.00038 -0.00002 -0.00040 2.09584 A28 2.10195 0.00000 0.00021 0.00003 0.00024 2.10219 A29 1.99904 0.00001 0.00156 0.00044 0.00199 2.00103 A30 1.99840 0.00001 0.00160 0.00046 0.00204 2.00044 A31 1.94619 0.00001 0.00218 0.00053 0.00269 1.94888 D1 -1.07643 -0.00003 -0.02018 -0.01338 -0.03356 -1.10999 D2 2.06265 -0.00003 -0.02127 -0.01406 -0.03533 2.02731 D3 0.97847 -0.00001 -0.02067 -0.01304 -0.03371 0.94476 D4 -2.16564 -0.00001 -0.02176 -0.01372 -0.03548 -2.20112 D5 3.09746 -0.00001 -0.01833 -0.01202 -0.03035 3.06710 D6 -0.04665 -0.00001 -0.01943 -0.01270 -0.03213 -0.07878 D7 3.11113 -0.00001 -0.00303 -0.00241 -0.00544 3.10569 D8 -0.02800 -0.00002 -0.00196 -0.00174 -0.00370 -0.03170 D9 -2.24907 -0.00005 0.00481 -0.00075 0.00406 -2.24501 D10 0.95901 -0.00005 0.00462 -0.00064 0.00398 0.96300 D11 -3.07627 0.00000 0.00005 0.00006 0.00011 -3.07616 D12 0.05628 0.00000 0.00009 -0.00011 -0.00002 0.05626 D13 0.00010 0.00000 0.00022 -0.00005 0.00017 0.00027 D14 3.13265 0.00000 0.00025 -0.00021 0.00004 3.13269 D15 3.07696 0.00000 0.00018 0.00004 0.00022 3.07718 D16 -0.07582 0.00000 -0.00044 0.00011 -0.00032 -0.07614 D17 0.00394 0.00000 -0.00005 0.00016 0.00011 0.00405 D18 3.13434 0.00000 -0.00066 0.00023 -0.00043 3.13391 D19 -0.00267 0.00000 -0.00020 -0.00011 -0.00031 -0.00298 D20 -3.13840 0.00000 -0.00030 -0.00016 -0.00046 -3.13886 D21 -3.13506 0.00000 -0.00024 0.00006 -0.00018 -3.13524 D22 0.01239 0.00000 -0.00034 0.00001 -0.00033 0.01207 D23 0.00114 0.00000 0.00002 0.00015 0.00017 0.00131 D24 -3.09083 0.00000 -0.00038 -0.00001 -0.00039 -3.09122 D25 3.13689 0.00000 0.00012 0.00019 0.00031 3.13720 D26 0.04492 0.00000 -0.00028 0.00004 -0.00025 0.04467 D27 0.00297 0.00000 0.00015 -0.00004 0.00012 0.00309 D28 -3.13215 0.00000 0.00020 -0.00009 0.00011 -3.13205 D29 3.09502 0.00000 0.00057 0.00013 0.00069 3.09571 D30 -0.04011 0.00000 0.00061 0.00007 0.00068 -0.03943 D31 -0.46037 0.00002 0.00438 0.00149 0.00588 -0.45449 D32 -2.74000 -0.00001 -0.00196 -0.00018 -0.00215 -2.74216 D33 2.73190 0.00002 0.00397 0.00133 0.00530 2.73720 D34 0.45227 -0.00001 -0.00238 -0.00034 -0.00273 0.44954 D35 -0.00551 0.00000 -0.00014 -0.00012 -0.00026 -0.00577 D36 -3.13587 0.00000 0.00048 -0.00019 0.00029 -3.13558 D37 3.12960 0.00000 -0.00019 -0.00006 -0.00025 3.12935 D38 -0.00076 0.00000 0.00043 -0.00013 0.00030 -0.00046 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.048496 0.001800 NO RMS Displacement 0.011026 0.001200 NO Predicted change in Energy=-1.688974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048310 0.056233 0.002031 2 6 0 -0.011253 -0.016148 1.499571 3 8 0 1.243825 -0.113148 2.008271 4 6 0 1.423042 -0.149532 3.388973 5 6 0 2.330356 0.739440 3.933050 6 6 0 2.610272 0.699814 5.288611 7 6 0 1.981123 -0.229400 6.115701 8 6 0 1.066613 -1.116775 5.546007 9 6 0 0.788819 -1.082947 4.191192 10 1 0 0.075519 -1.770304 3.761604 11 1 0 0.563289 -1.838343 6.177125 12 7 0 2.214199 -0.234745 7.491012 13 1 0 3.104858 0.145453 7.767600 14 1 0 2.028529 -1.114665 7.944597 15 1 0 3.319648 1.399253 5.712277 16 1 0 2.820028 1.454410 3.286303 17 8 0 -1.004088 0.010813 2.163265 18 1 0 0.570906 0.965248 -0.292874 19 1 0 0.614639 -0.788732 -0.385239 20 1 0 -0.959406 0.057366 -0.398509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500471 0.000000 3 O 2.341568 1.357720 0.000000 4 C 3.661093 2.375886 1.392761 0.000000 5 C 4.596457 3.460616 2.369015 1.381850 0.000000 6 C 5.909803 4.662813 3.645369 2.395731 1.384727 7 C 6.418280 5.032266 4.174699 2.784400 2.413417 8 C 5.757478 4.329760 3.681609 2.390689 2.764817 9 C 4.403993 3.003831 2.431601 1.384578 2.400847 10 H 4.179876 2.863807 2.680537 2.140461 3.378239 11 H 6.479692 5.052723 4.562759 3.371208 3.847514 12 N 7.801320 6.395138 5.569279 4.178507 3.690749 13 H 8.345928 7.001747 6.058069 4.699776 3.956823 14 H 8.269016 6.848783 6.071143 4.695935 4.429596 15 H 6.716567 5.553842 4.507335 3.375440 2.140024 16 H 4.519266 3.656652 2.564181 2.129494 1.081316 17 O 2.404274 1.194545 2.256657 2.723789 3.844678 18 H 1.089212 2.124830 2.628883 3.940161 4.583130 19 H 1.088426 2.130993 2.565380 3.912386 4.891483 20 H 1.084401 2.122995 3.267398 4.479273 5.481803 6 7 8 9 10 6 C 0.000000 7 C 1.394039 0.000000 8 C 2.397735 1.395821 0.000000 9 C 2.774934 2.419477 1.383415 0.000000 10 H 3.854634 3.398159 2.143236 1.079723 0.000000 11 H 3.379621 2.145396 1.082730 2.136683 2.465216 12 N 2.425046 1.394931 2.424454 3.693233 4.565127 13 H 2.587918 2.032748 3.268507 4.434377 5.375409 14 H 3.268795 2.032438 2.584284 3.952966 4.662783 15 H 1.082554 2.146372 3.381451 3.857475 4.937165 16 H 2.150035 3.397716 3.846001 3.373843 4.261106 17 O 4.827640 4.958926 4.123373 2.919472 2.625380 18 H 5.948314 6.669762 6.218768 4.934514 4.916039 19 H 6.196038 6.666510 5.957480 4.589185 4.295397 20 H 6.745271 7.152894 6.389103 5.042020 4.660257 11 12 13 14 15 11 H 0.000000 12 N 2.650157 0.000000 13 H 3.595084 1.007137 0.000000 14 H 2.407197 1.007210 1.666646 0.000000 15 H 4.277339 2.656288 2.417127 3.601392 0.000000 16 H 4.928686 4.571636 4.677235 5.378320 2.477502 17 O 4.689043 6.229171 6.950550 6.624747 5.763501 18 H 7.051316 8.045451 8.489065 8.620130 6.618594 19 H 6.645971 8.056105 8.575702 8.455264 7.020260 20 H 7.010797 8.508916 9.122025 8.939175 7.579755 16 17 18 19 20 16 H 0.000000 17 O 4.238991 0.000000 18 H 4.255389 3.069880 0.000000 19 H 4.834837 3.123206 1.756954 0.000000 20 H 5.460192 2.562586 1.782487 1.787086 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882481 0.303029 -0.159837 2 6 0 -2.506496 -0.192389 0.175778 3 8 0 -1.574910 0.562831 -0.460772 4 6 0 -0.222600 0.301495 -0.254028 5 6 0 0.581283 1.368290 0.099850 6 6 0 1.946738 1.188182 0.243252 7 6 0 2.522234 -0.064659 0.036998 8 6 0 1.691826 -1.128991 -0.317873 9 6 0 0.328039 -0.950916 -0.466910 10 1 0 -0.306080 -1.782256 -0.736296 11 1 0 2.122990 -2.110025 -0.472711 12 7 0 3.887923 -0.265304 0.238170 13 1 0 4.454551 0.559897 0.127266 14 1 0 4.274277 -1.051235 -0.259340 15 1 0 2.573494 2.025325 0.523056 16 1 0 0.130852 2.339318 0.253019 17 8 0 -2.248576 -1.109323 0.896643 18 1 0 -4.000091 1.318379 0.216480 19 1 0 -4.008435 0.336433 -1.240435 20 1 0 -4.620395 -0.351012 0.291427 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5913837 0.5742497 0.5215046 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8365017558 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 0.000023 -0.000111 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463396510 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0055 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 -0.000004355 -0.000034295 0.000053873 2 6 0.000629519 -0.000117682 0.000055982 3 8 -0.000336570 0.000179175 -0.000243801 4 6 -0.000093969 -0.000195179 0.000191125 5 6 0.000065835 0.000004130 0.000088422 6 6 0.000026776 0.000058143 -0.000137501 7 6 -0.000062845 -0.000135152 -0.000125434 8 6 0.000082306 0.000071434 0.000050042 9 6 -0.000024895 0.000097263 -0.000072383 10 1 0.000033546 -0.000015790 0.000036240 11 1 0.000010074 0.000004323 -0.000007445 12 7 -0.000123543 0.000168407 0.000109494 13 1 0.000087846 -0.000038448 0.000001948 14 1 0.000079434 -0.000052550 0.000010269 15 1 -0.000004466 0.000001151 -0.000006277 16 1 -0.000003526 -0.000009513 -0.000027309 17 8 -0.000239157 0.000024951 0.000064083 18 1 -0.000077485 0.000020626 -0.000013231 19 1 -0.000031164 -0.000016561 -0.000026668 20 1 -0.000013360 -0.000014430 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629519 RMS 0.000126301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362847 RMS 0.000063110 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.31D-06 DEPred=-1.69D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 2.9241D-01 2.4939D-01 Trust test= 1.37D+00 RLast= 8.31D-02 DXMaxT set to 2.49D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00027 0.00600 0.01990 0.02018 0.02100 Eigenvalues --- 0.02114 0.02121 0.02123 0.02134 0.02141 Eigenvalues --- 0.02180 0.02261 0.02342 0.04943 0.05053 Eigenvalues --- 0.07170 0.07541 0.14859 0.15994 0.15998 Eigenvalues --- 0.16000 0.16004 0.16027 0.16118 0.16135 Eigenvalues --- 0.16605 0.20356 0.22017 0.23182 0.24259 Eigenvalues --- 0.24964 0.26189 0.26774 0.31035 0.32190 Eigenvalues --- 0.32216 0.32448 0.33119 0.33334 0.33341 Eigenvalues --- 0.33589 0.38000 0.41776 0.42256 0.44415 Eigenvalues --- 0.44430 0.45384 0.45940 0.46540 0.48139 Eigenvalues --- 0.49394 0.51739 0.66366 1.03342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.28716295D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.69543 -8.91368 6.26030 -0.80405 0.76200 Iteration 1 RMS(Cart)= 0.01123721 RMS(Int)= 0.00013014 Iteration 2 RMS(Cart)= 0.00013459 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 0.00000 0.00020 -0.00010 0.00009 2.83557 R2 2.05831 0.00000 0.00002 0.00014 0.00016 2.05848 R3 2.05683 0.00001 -0.00011 0.00009 -0.00003 2.05680 R4 2.04922 0.00000 0.00007 -0.00004 0.00004 2.04926 R5 2.56572 -0.00036 -0.00093 0.00009 -0.00084 2.56488 R6 2.25736 0.00022 0.00032 -0.00001 0.00032 2.25768 R7 2.63194 0.00014 0.00074 -0.00028 0.00046 2.63239 R8 2.61132 0.00003 0.00010 0.00006 0.00015 2.61147 R9 2.61647 -0.00009 -0.00020 0.00016 -0.00004 2.61643 R10 2.61676 -0.00010 -0.00023 0.00000 -0.00023 2.61652 R11 2.04339 0.00000 0.00000 0.00002 0.00002 2.04341 R12 2.63435 0.00005 0.00020 0.00000 0.00020 2.63455 R13 2.04573 -0.00001 -0.00003 0.00001 -0.00001 2.04572 R14 2.63772 -0.00008 -0.00013 0.00004 -0.00009 2.63763 R15 2.63604 0.00013 -0.00021 -0.00007 -0.00028 2.63576 R16 2.61428 0.00002 0.00009 0.00001 0.00009 2.61437 R17 2.04606 -0.00001 -0.00002 0.00002 0.00000 2.04606 R18 2.04038 -0.00002 -0.00020 0.00003 -0.00017 2.04021 R19 1.90321 0.00005 -0.00001 -0.00002 -0.00004 1.90317 R20 1.90335 0.00005 -0.00002 -0.00002 -0.00004 1.90331 A1 1.90660 0.00001 -0.00030 -0.00050 -0.00080 1.90580 A2 1.91593 0.00005 0.00095 0.00042 0.00138 1.91730 A3 1.90901 -0.00001 -0.00017 -0.00021 -0.00038 1.90863 A4 1.87749 0.00001 0.00044 0.00008 0.00052 1.87800 A5 1.92302 -0.00004 -0.00087 -0.00047 -0.00133 1.92169 A6 1.93148 -0.00003 -0.00006 0.00068 0.00062 1.93210 A7 1.91845 0.00010 0.00064 -0.00013 0.00051 1.91896 A8 2.19743 -0.00015 -0.00081 -0.00017 -0.00098 2.19646 A9 2.16730 0.00004 0.00016 0.00030 0.00046 2.16775 A10 2.08546 0.00003 0.00067 0.00052 0.00119 2.08666 A11 2.04655 -0.00011 -0.00111 -0.00028 -0.00138 2.04516 A12 2.13300 0.00011 0.00102 0.00031 0.00134 2.13433 A13 2.10172 0.00000 0.00006 -0.00003 0.00003 2.10175 A14 2.09411 0.00001 0.00014 0.00001 0.00015 2.09426 A15 2.07969 -0.00002 -0.00033 0.00006 -0.00027 2.07942 A16 2.10935 0.00001 0.00020 -0.00008 0.00012 2.10947 A17 2.10441 -0.00001 -0.00011 0.00003 -0.00008 2.10434 A18 2.09104 0.00001 0.00018 -0.00010 0.00008 2.09111 A19 2.08772 0.00000 -0.00007 0.00007 0.00000 2.08772 A20 2.06837 -0.00001 -0.00011 -0.00002 -0.00013 2.06824 A21 2.10843 -0.00001 0.00004 0.00003 0.00007 2.10850 A22 2.10533 0.00003 0.00007 0.00000 0.00007 2.10540 A23 2.11265 0.00002 0.00025 0.00004 0.00029 2.11294 A24 2.08328 0.00000 -0.00013 0.00005 -0.00008 2.08320 A25 2.08724 -0.00002 -0.00012 -0.00009 -0.00022 2.08703 A26 2.08509 -0.00002 -0.00022 -0.00004 -0.00026 2.08483 A27 2.09584 0.00003 0.00031 0.00009 0.00040 2.09625 A28 2.10219 -0.00002 -0.00009 -0.00005 -0.00014 2.10205 A29 2.00103 -0.00002 0.00014 0.00024 0.00042 2.00145 A30 2.00044 -0.00002 0.00014 0.00029 0.00046 2.00090 A31 1.94888 -0.00004 0.00002 0.00033 0.00040 1.94928 D1 -1.10999 -0.00005 -0.01327 -0.00682 -0.02009 -1.13008 D2 2.02731 -0.00005 -0.01372 -0.00755 -0.02127 2.00604 D3 0.94476 0.00000 -0.01236 -0.00677 -0.01914 0.92563 D4 -2.20112 0.00000 -0.01282 -0.00750 -0.02032 -2.22144 D5 3.06710 -0.00001 -0.01193 -0.00581 -0.01774 3.04937 D6 -0.07878 0.00000 -0.01238 -0.00654 -0.01892 -0.09770 D7 3.10569 -0.00001 -0.00255 0.00032 -0.00223 3.10345 D8 -0.03170 -0.00001 -0.00211 0.00103 -0.00107 -0.03278 D9 -2.24501 -0.00009 -0.00932 -0.00258 -0.01190 -2.25691 D10 0.96300 -0.00008 -0.00887 -0.00274 -0.01161 0.95138 D11 -3.07616 -0.00001 -0.00039 0.00030 -0.00009 -3.07625 D12 0.05626 -0.00001 -0.00025 -0.00005 -0.00030 0.05596 D13 0.00027 0.00000 -0.00079 0.00048 -0.00032 -0.00004 D14 3.13269 -0.00001 -0.00066 0.00013 -0.00052 3.13217 D15 3.07718 0.00000 0.00042 -0.00042 -0.00001 3.07718 D16 -0.07614 0.00001 0.00045 -0.00024 0.00022 -0.07593 D17 0.00405 0.00000 0.00093 -0.00059 0.00034 0.00439 D18 3.13391 0.00001 0.00096 -0.00040 0.00056 3.13448 D19 -0.00298 0.00000 0.00012 -0.00017 -0.00005 -0.00303 D20 -3.13886 0.00000 0.00041 -0.00043 -0.00002 -3.13888 D21 -3.13524 0.00000 -0.00002 0.00017 0.00016 -3.13508 D22 0.01207 0.00001 0.00027 -0.00008 0.00019 0.01226 D23 0.00131 0.00000 0.00040 -0.00001 0.00039 0.00170 D24 -3.09122 0.00001 0.00052 -0.00034 0.00018 -3.09104 D25 3.13720 0.00000 0.00011 0.00025 0.00036 3.13756 D26 0.04467 0.00000 0.00023 -0.00008 0.00015 0.04482 D27 0.00309 0.00000 -0.00026 -0.00010 -0.00037 0.00272 D28 -3.13205 0.00000 -0.00012 -0.00016 -0.00028 -3.13232 D29 3.09571 -0.00001 -0.00038 0.00022 -0.00016 3.09555 D30 -0.03943 -0.00001 -0.00025 0.00017 -0.00007 -0.03950 D31 -0.45449 -0.00005 0.00113 0.00091 0.00202 -0.45247 D32 -2.74216 0.00005 0.00064 -0.00012 0.00054 -2.74162 D33 2.73720 -0.00005 0.00126 0.00058 0.00182 2.73902 D34 0.44954 0.00005 0.00077 -0.00045 0.00033 0.44987 D35 -0.00577 0.00000 -0.00040 0.00040 0.00001 -0.00576 D36 -3.13558 -0.00001 -0.00044 0.00021 -0.00022 -3.13580 D37 3.12935 0.00000 -0.00053 0.00045 -0.00008 3.12927 D38 -0.00046 -0.00001 -0.00058 0.00027 -0.00031 -0.00077 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.045410 0.001800 NO RMS Displacement 0.011239 0.001200 NO Predicted change in Energy=-3.694078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049096 0.057422 0.001265 2 6 0 -0.011714 -0.021458 1.498475 3 8 0 1.242797 -0.110597 2.008821 4 6 0 1.421759 -0.148500 3.389760 5 6 0 2.333668 0.736631 3.932623 6 6 0 2.614587 0.696656 5.287839 7 6 0 1.981758 -0.229146 6.116125 8 6 0 1.063043 -1.112813 5.547550 9 6 0 0.784132 -1.078747 4.192920 10 1 0 0.067698 -1.763498 3.764613 11 1 0 0.557056 -1.831814 6.179466 12 7 0 2.215719 -0.234630 7.491137 13 1 0 3.107430 0.143279 7.767397 14 1 0 2.026931 -1.113327 7.945760 15 1 0 3.327555 1.393060 5.710456 16 1 0 2.826130 1.448721 3.284800 17 8 0 -1.006257 -0.003773 2.160221 18 1 0 0.546876 0.981917 -0.288732 19 1 0 0.638617 -0.770175 -0.388849 20 1 0 -0.957653 0.034083 -0.401078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500519 0.000000 3 O 2.341673 1.357276 0.000000 4 C 3.661763 2.376541 1.393003 0.000000 5 C 4.597409 3.464187 2.368292 1.381931 0.000000 6 C 5.910857 4.666094 3.644918 2.395795 1.384603 7 C 6.419410 5.033861 4.174933 2.784452 2.413348 8 C 5.758370 4.329108 3.682303 2.390531 2.764584 9 C 4.404672 3.001878 2.432690 1.384556 2.400920 10 H 4.180776 2.859439 2.682489 2.140611 3.378386 11 H 6.480541 5.050997 4.563673 3.371012 3.847280 12 N 7.802419 6.396788 5.569358 4.178407 3.690567 13 H 8.347071 7.003969 6.058260 4.700035 3.956800 14 H 8.270278 6.849506 6.071868 4.696197 4.429639 15 H 6.717670 5.558090 4.506584 3.375514 2.139953 16 H 4.519871 3.661385 2.562526 2.129410 1.081326 17 O 2.403874 1.194712 2.256674 2.725431 3.852882 18 H 1.089299 2.124356 2.637544 3.946462 4.590493 19 H 1.088412 2.132018 2.559081 3.908667 4.880449 20 H 1.084421 2.122778 3.266577 4.479441 5.487015 6 7 8 9 10 6 C 0.000000 7 C 1.394144 0.000000 8 C 2.397689 1.395772 0.000000 9 C 2.775152 2.419679 1.383465 0.000000 10 H 3.854765 3.398156 2.143121 1.079633 0.000000 11 H 3.379584 2.145304 1.082729 2.136595 2.464884 12 N 2.425058 1.394785 2.424334 3.693265 4.564910 13 H 2.587919 2.032864 3.268792 4.434856 5.375690 14 H 3.268932 2.032580 2.584664 3.953423 4.662971 15 H 1.082546 2.146460 3.381412 3.857686 4.937289 16 H 2.150005 3.397735 3.845773 3.373801 4.261164 17 O 4.835608 4.962681 4.121404 2.914263 2.612295 18 H 5.954406 6.674410 6.222259 4.938404 4.918995 19 H 6.187151 6.664190 5.961407 4.594453 4.308583 20 H 6.750088 7.154255 6.386295 5.037562 4.651411 11 12 13 14 15 11 H 0.000000 12 N 2.650026 0.000000 13 H 3.595403 1.007116 0.000000 14 H 2.407602 1.007190 1.666838 0.000000 15 H 4.277317 2.656384 2.416902 3.601414 0.000000 16 H 4.928458 4.571602 4.677284 5.378416 2.477566 17 O 4.684016 6.233224 6.955894 6.625994 5.773840 18 H 7.053706 8.049309 8.494761 8.624817 6.625063 19 H 6.654058 8.054082 8.570518 8.456410 7.007959 20 H 7.005675 8.510555 9.124736 8.938344 7.586875 16 17 18 19 20 16 H 0.000000 17 O 4.249895 0.000000 18 H 4.264157 3.062870 0.000000 19 H 4.817095 3.129016 1.757346 0.000000 20 H 5.468447 2.562040 1.781745 1.787473 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882659 0.308135 -0.156652 2 6 0 -2.507408 -0.193803 0.172439 3 8 0 -1.574498 0.566502 -0.455107 4 6 0 -0.222105 0.302581 -0.250571 5 6 0 0.583196 1.369388 0.100355 6 6 0 1.948639 1.188678 0.241910 7 6 0 2.522977 -0.064998 0.036800 8 6 0 1.691211 -1.129079 -0.315445 9 6 0 0.327247 -0.950497 -0.462708 10 1 0 -0.307487 -1.781842 -0.730264 11 1 0 2.121425 -2.110634 -0.469617 12 7 0 3.888650 -0.266393 0.236307 13 1 0 4.455900 0.558327 0.125189 14 1 0 4.274176 -1.053007 -0.260724 15 1 0 2.576413 2.025831 0.519367 16 1 0 0.133506 2.340939 0.252446 17 8 0 -2.251940 -1.119269 0.883484 18 1 0 -4.004497 1.311398 0.249785 19 1 0 -4.003762 0.373462 -1.236331 20 1 0 -4.621315 -0.360023 0.272207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5928997 0.5743008 0.5209279 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.8079774529 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001742 0.000043 0.000155 Ang= -0.20 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463399506 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0055 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 -0.000010404 -0.000085500 0.000029067 2 6 0.000358049 -0.000080511 0.000013474 3 8 -0.000215392 0.000117189 -0.000060759 4 6 -0.000071565 -0.000114743 0.000030959 5 6 0.000052873 -0.000000446 0.000035945 6 6 0.000004172 0.000026167 -0.000051382 7 6 -0.000035981 -0.000114772 -0.000208657 8 6 0.000075901 0.000061451 0.000070723 9 6 -0.000005443 0.000051851 -0.000070614 10 1 0.000024047 -0.000006154 0.000036712 11 1 0.000010935 0.000001237 -0.000006177 12 7 -0.000131335 0.000199392 0.000173805 13 1 0.000094848 -0.000055244 -0.000008913 14 1 0.000081485 -0.000056483 0.000000856 15 1 -0.000003333 0.000008629 -0.000008655 16 1 -0.000009504 -0.000003357 -0.000014344 17 8 -0.000141614 0.000020542 0.000049631 18 1 -0.000032958 0.000011014 -0.000013443 19 1 -0.000025610 0.000023317 -0.000009458 20 1 -0.000019170 -0.000003580 0.000011233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358049 RMS 0.000086771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218231 RMS 0.000043316 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.00D-06 DEPred=-3.69D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 4.1943D-01 1.5338D-01 Trust test= 8.11D-01 RLast= 5.11D-02 DXMaxT set to 2.49D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00034 0.00354 0.01967 0.02001 0.02099 Eigenvalues --- 0.02102 0.02120 0.02122 0.02134 0.02143 Eigenvalues --- 0.02167 0.02251 0.02341 0.03353 0.04958 Eigenvalues --- 0.07047 0.07276 0.14842 0.15811 0.15994 Eigenvalues --- 0.15997 0.16001 0.16007 0.16033 0.16117 Eigenvalues --- 0.16578 0.19810 0.21997 0.23163 0.23474 Eigenvalues --- 0.24283 0.24986 0.26214 0.31017 0.32203 Eigenvalues --- 0.32216 0.32407 0.33089 0.33329 0.33334 Eigenvalues --- 0.33575 0.36674 0.41205 0.41782 0.42349 Eigenvalues --- 0.44430 0.44488 0.45756 0.45993 0.46685 Eigenvalues --- 0.49349 0.51310 0.56248 0.98107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.77959115D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70379 -2.13669 2.25551 -0.24524 -0.57736 Iteration 1 RMS(Cart)= 0.00429934 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83557 0.00000 0.00005 -0.00002 0.00003 2.83560 R2 2.05848 0.00002 -0.00013 0.00009 -0.00005 2.05843 R3 2.05680 -0.00003 0.00026 -0.00020 0.00006 2.05686 R4 2.04926 0.00000 -0.00004 0.00001 -0.00003 2.04923 R5 2.56488 -0.00022 -0.00099 0.00000 -0.00098 2.56389 R6 2.25768 0.00014 0.00032 -0.00001 0.00032 2.25800 R7 2.63239 0.00001 0.00010 -0.00004 0.00007 2.63246 R8 2.61147 0.00002 0.00020 0.00000 0.00020 2.61167 R9 2.61643 -0.00005 -0.00023 0.00000 -0.00024 2.61620 R10 2.61652 -0.00004 -0.00024 0.00003 -0.00021 2.61631 R11 2.04341 0.00000 -0.00001 -0.00001 -0.00002 2.04339 R12 2.63455 0.00001 0.00007 -0.00004 0.00003 2.63458 R13 2.04572 0.00000 -0.00002 0.00000 -0.00002 2.04570 R14 2.63763 -0.00008 -0.00040 -0.00002 -0.00042 2.63721 R15 2.63576 0.00018 0.00106 -0.00002 0.00104 2.63680 R16 2.61437 0.00003 0.00024 0.00001 0.00025 2.61462 R17 2.04606 0.00000 -0.00001 0.00000 -0.00001 2.04605 R18 2.04021 -0.00002 -0.00009 -0.00003 -0.00012 2.04009 R19 1.90317 0.00004 0.00034 -0.00005 0.00029 1.90346 R20 1.90331 0.00005 0.00034 -0.00004 0.00031 1.90362 A1 1.90580 0.00001 0.00113 -0.00018 0.00095 1.90675 A2 1.91730 0.00004 -0.00055 0.00018 -0.00037 1.91693 A3 1.90863 -0.00002 -0.00022 0.00001 -0.00021 1.90842 A4 1.87800 -0.00001 0.00008 -0.00028 -0.00020 1.87780 A5 1.92169 -0.00002 0.00043 0.00006 0.00050 1.92218 A6 1.93210 0.00000 -0.00084 0.00020 -0.00064 1.93145 A7 1.91896 0.00004 0.00057 -0.00027 0.00029 1.91926 A8 2.19646 -0.00007 -0.00083 0.00027 -0.00056 2.19590 A9 2.16775 0.00003 0.00026 0.00001 0.00027 2.16802 A10 2.08666 0.00007 0.00084 0.00007 0.00091 2.08757 A11 2.04516 -0.00006 -0.00073 -0.00009 -0.00082 2.04435 A12 2.13433 0.00007 0.00066 0.00009 0.00075 2.13508 A13 2.10175 -0.00001 0.00007 -0.00002 0.00005 2.10180 A14 2.09426 0.00001 -0.00001 0.00003 0.00002 2.09428 A15 2.07942 -0.00001 -0.00009 -0.00008 -0.00017 2.07925 A16 2.10947 0.00000 0.00011 0.00004 0.00015 2.10962 A17 2.10434 0.00000 -0.00003 -0.00004 -0.00007 2.10427 A18 2.09111 0.00001 0.00008 0.00003 0.00011 2.09122 A19 2.08772 0.00000 -0.00005 0.00001 -0.00004 2.08768 A20 2.06824 0.00000 0.00004 0.00002 0.00005 2.06829 A21 2.10850 -0.00002 -0.00026 0.00001 -0.00025 2.10825 A22 2.10540 0.00002 0.00021 -0.00003 0.00017 2.10557 A23 2.11294 0.00001 0.00010 0.00002 0.00012 2.11306 A24 2.08320 0.00001 0.00017 -0.00004 0.00013 2.08333 A25 2.08703 -0.00002 -0.00027 0.00002 -0.00025 2.08677 A26 2.08483 -0.00001 -0.00016 -0.00001 -0.00018 2.08465 A27 2.09625 0.00003 0.00045 -0.00001 0.00044 2.09669 A28 2.10205 -0.00002 -0.00029 0.00003 -0.00026 2.10179 A29 2.00145 -0.00004 -0.00165 -0.00012 -0.00177 1.99968 A30 2.00090 -0.00004 -0.00169 -0.00012 -0.00181 1.99909 A31 1.94928 -0.00003 -0.00230 0.00001 -0.00229 1.94699 D1 -1.13008 -0.00002 0.01488 -0.00053 0.01435 -1.11573 D2 2.00604 -0.00002 0.01540 -0.00063 0.01478 2.02082 D3 0.92563 0.00000 0.01533 -0.00087 0.01445 0.94008 D4 -2.22144 -0.00001 0.01585 -0.00097 0.01488 -2.20656 D5 3.04937 0.00001 0.01379 -0.00051 0.01329 3.06265 D6 -0.09770 0.00000 0.01431 -0.00060 0.01371 -0.08399 D7 3.10345 0.00001 0.00349 -0.00015 0.00335 3.10680 D8 -0.03278 0.00001 0.00299 -0.00005 0.00294 -0.02984 D9 -2.25691 -0.00004 -0.00532 -0.00069 -0.00602 -2.26292 D10 0.95138 -0.00004 -0.00524 -0.00044 -0.00568 0.94571 D11 -3.07625 0.00000 -0.00017 0.00004 -0.00013 -3.07638 D12 0.05596 0.00000 0.00000 0.00025 0.00025 0.05621 D13 -0.00004 -0.00001 -0.00023 -0.00020 -0.00043 -0.00048 D14 3.13217 0.00000 -0.00006 0.00000 -0.00005 3.13211 D15 3.07718 0.00000 -0.00016 -0.00005 -0.00022 3.07696 D16 -0.07593 0.00000 0.00025 -0.00017 0.00008 -0.07585 D17 0.00439 0.00001 -0.00004 0.00021 0.00017 0.00456 D18 3.13448 0.00001 0.00037 0.00009 0.00046 3.13494 D19 -0.00303 0.00000 0.00032 0.00010 0.00041 -0.00262 D20 -3.13888 0.00001 0.00039 0.00025 0.00064 -3.13824 D21 -3.13508 0.00000 0.00014 -0.00011 0.00003 -3.13505 D22 0.01226 0.00000 0.00021 0.00005 0.00026 0.01252 D23 0.00170 0.00000 -0.00012 0.00000 -0.00013 0.00157 D24 -3.09104 0.00000 0.00031 0.00011 0.00043 -3.09061 D25 3.13756 0.00000 -0.00020 -0.00016 -0.00036 3.13720 D26 0.04482 0.00000 0.00024 -0.00004 0.00020 0.04502 D27 0.00272 0.00000 -0.00015 0.00001 -0.00014 0.00258 D28 -3.13232 0.00000 -0.00015 0.00003 -0.00012 -3.13244 D29 3.09555 -0.00001 -0.00060 -0.00010 -0.00071 3.09484 D30 -0.03950 -0.00001 -0.00060 -0.00009 -0.00068 -0.04018 D31 -0.45247 -0.00007 -0.00471 -0.00024 -0.00495 -0.45743 D32 -2.74162 0.00005 0.00206 -0.00001 0.00205 -2.73957 D33 2.73902 -0.00007 -0.00426 -0.00012 -0.00438 2.73464 D34 0.44987 0.00006 0.00251 0.00011 0.00262 0.45249 D35 -0.00576 0.00000 0.00024 -0.00012 0.00012 -0.00564 D36 -3.13580 -0.00001 -0.00018 0.00000 -0.00018 -3.13598 D37 3.12927 0.00000 0.00023 -0.00013 0.00010 3.12937 D38 -0.00077 -0.00001 -0.00019 -0.00001 -0.00020 -0.00097 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017518 0.001800 NO RMS Displacement 0.004300 0.001200 NO Predicted change in Energy=-8.310659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049580 0.055891 0.000806 2 6 0 -0.011995 -0.022226 1.498040 3 8 0 1.241898 -0.105159 2.009565 4 6 0 1.420609 -0.145371 3.390508 5 6 0 2.332753 0.739280 3.934021 6 6 0 2.614058 0.697990 5.289003 7 6 0 1.981779 -0.228980 6.116430 8 6 0 1.063283 -1.112160 5.547290 9 6 0 0.783607 -1.076679 4.192721 10 1 0 0.067337 -1.761414 3.764278 11 1 0 0.557771 -1.832148 6.178449 12 7 0 2.216005 -0.235298 7.491953 13 1 0 3.109871 0.139251 7.766380 14 1 0 2.029114 -1.115845 7.944135 15 1 0 3.326692 1.394319 5.712284 16 1 0 2.824677 1.452163 3.286678 17 8 0 -1.007636 -0.009060 2.158542 18 1 0 0.556145 0.975225 -0.290289 19 1 0 0.631060 -0.777633 -0.388850 20 1 0 -0.957381 0.041144 -0.401375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500535 0.000000 3 O 2.341511 1.356755 0.000000 4 C 3.662008 2.376752 1.393038 0.000000 5 C 4.598921 3.465794 2.367819 1.382035 0.000000 6 C 5.912180 4.667576 3.644528 2.395801 1.384491 7 C 6.419923 5.034621 4.174817 2.784341 2.413218 8 C 5.758074 4.329041 3.682587 2.390412 2.764420 9 C 4.403823 3.001026 2.433115 1.384431 2.400934 10 H 4.179310 2.857779 2.683615 2.140711 3.378519 11 H 6.479677 5.050413 4.564001 3.370804 3.847110 12 N 7.803555 6.398154 5.569775 4.178827 3.690842 13 H 8.347243 7.004584 6.057224 4.699242 3.956125 14 H 8.269703 6.849399 6.071269 4.695489 4.428848 15 H 6.719512 5.559971 4.506098 3.375566 2.139909 16 H 4.521913 3.663298 2.561534 2.129390 1.081316 17 O 2.403695 1.194880 2.256509 2.726296 3.856233 18 H 1.089275 2.125045 2.631885 3.943514 4.588769 19 H 1.088446 2.131787 2.564711 3.912376 4.887125 20 H 1.084406 2.122628 3.266629 4.479732 5.487078 6 7 8 9 10 6 C 0.000000 7 C 1.394161 0.000000 8 C 2.397552 1.395551 0.000000 9 C 2.775218 2.419683 1.383595 0.000000 10 H 3.854769 3.397950 2.143028 1.079569 0.000000 11 H 3.379501 2.145179 1.082722 2.136551 2.464498 12 N 2.425378 1.395337 2.424741 3.693862 4.565235 13 H 2.587550 2.032367 3.267860 4.434076 5.374603 14 H 3.268314 2.032061 2.584126 3.952965 4.662245 15 H 1.082538 2.146444 3.381224 3.857743 4.937284 16 H 2.149987 3.397678 3.845598 3.373710 4.261232 17 O 4.839047 4.964861 4.121789 2.913116 2.608581 18 H 5.953181 6.672975 6.220265 4.935527 4.916060 19 H 6.192557 6.666644 5.961248 4.593854 4.305123 20 H 6.750335 7.154957 6.387472 5.038480 4.653163 11 12 13 14 15 11 H 0.000000 12 N 2.650465 0.000000 13 H 3.594600 1.007270 0.000000 14 H 2.407403 1.007353 1.665802 0.000000 15 H 4.277186 2.656407 2.416923 3.600804 0.000000 16 H 4.928275 4.571908 4.676836 5.377684 2.477686 17 O 4.683353 6.236050 6.958714 6.627209 5.777971 18 H 7.051661 8.048838 8.492955 8.622526 6.624383 19 H 6.651826 8.056875 8.572803 8.456215 7.014816 20 H 7.007067 8.511840 9.124932 8.938977 7.586909 16 17 18 19 20 16 H 0.000000 17 O 4.253761 0.000000 18 H 4.262441 3.067736 0.000000 19 H 4.826329 3.124938 1.757225 0.000000 20 H 5.467785 2.560903 1.782024 1.787091 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882772 0.308595 -0.158627 2 6 0 -2.507887 -0.193495 0.171830 3 8 0 -1.574205 0.568803 -0.451004 4 6 0 -0.221861 0.303186 -0.248102 5 6 0 0.584470 1.369860 0.101263 6 6 0 1.949852 1.188524 0.241496 7 6 0 2.523279 -0.065550 0.036151 8 6 0 1.690726 -1.129169 -0.314751 9 6 0 0.326520 -0.950145 -0.460447 10 1 0 -0.308533 -1.781430 -0.727172 11 1 0 2.120167 -2.111010 -0.469207 12 7 0 3.889527 -0.267525 0.234990 13 1 0 4.456164 0.557082 0.118635 14 1 0 4.273260 -1.053737 -0.264389 15 1 0 2.578380 2.025319 0.518289 16 1 0 0.135277 2.341614 0.253463 17 8 0 -2.253965 -1.121463 0.880445 18 1 0 -4.001959 1.316219 0.237616 19 1 0 -4.006286 0.363115 -1.238667 20 1 0 -4.621765 -0.354054 0.278090 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5942599 0.5742087 0.5206708 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7886869875 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000005 0.000112 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -515.463399504 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0055 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 0.000006216 -0.000012551 -0.000006184 2 6 -0.000053970 -0.000008479 -0.000007894 3 8 0.000017531 0.000004688 0.000033877 4 6 0.000003232 -0.000008366 -0.000035557 5 6 0.000000489 0.000004520 -0.000000420 6 6 0.000003568 0.000006271 -0.000003453 7 6 0.000009666 0.000002632 -0.000030994 8 6 0.000011500 0.000003735 0.000002925 9 6 -0.000002857 0.000000153 0.000011754 10 1 -0.000000540 -0.000001282 0.000007887 11 1 0.000011637 0.000003865 0.000007386 12 7 -0.000000137 0.000031348 0.000021005 13 1 0.000028984 0.000005315 -0.000007032 14 1 0.000021598 0.000001184 0.000000891 15 1 0.000006988 0.000007258 -0.000012934 16 1 -0.000002963 0.000000448 -0.000012321 17 8 0.000011627 -0.000006721 0.000005236 18 1 -0.000042551 -0.000007832 0.000012282 19 1 -0.000008759 0.000002886 0.000009071 20 1 -0.000021259 -0.000029073 0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053970 RMS 0.000015692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046928 RMS 0.000010834 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.85D-09 DEPred=-8.31D-08 R=-2.23D-02 Trust test=-2.23D-02 RLast= 3.72D-02 DXMaxT set to 1.25D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00010 0.00251 0.01538 0.02016 0.02098 Eigenvalues --- 0.02112 0.02118 0.02127 0.02137 0.02151 Eigenvalues --- 0.02167 0.02263 0.02364 0.02414 0.05049 Eigenvalues --- 0.07137 0.07312 0.14914 0.15908 0.15993 Eigenvalues --- 0.15999 0.16002 0.16024 0.16039 0.16090 Eigenvalues --- 0.16584 0.20467 0.22029 0.23157 0.24324 Eigenvalues --- 0.24853 0.25267 0.26190 0.31161 0.32195 Eigenvalues --- 0.32276 0.32541 0.33097 0.33317 0.33334 Eigenvalues --- 0.33624 0.36517 0.40767 0.41802 0.42191 Eigenvalues --- 0.44430 0.44715 0.45832 0.45877 0.46702 Eigenvalues --- 0.49633 0.52251 0.58024 0.99840 Eigenvalue 1 is 9.76D-05 Eigenvector: D2 D4 D1 D3 D6 1 -0.43457 -0.42647 -0.40792 -0.39982 -0.38665 D5 D9 D10 D7 D31 1 -0.36000 -0.08938 -0.08469 -0.03762 -0.03276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.03007071D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.66188 1.69339 -1.15902 0.27803 0.84948 Iteration 1 RMS(Cart)= 0.00800854 RMS(Int)= 0.00007539 Iteration 2 RMS(Cart)= 0.00007747 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83560 0.00000 -0.00005 0.00003 -0.00001 2.83558 R2 2.05843 -0.00001 -0.00037 0.00016 -0.00021 2.05822 R3 2.05686 -0.00001 0.00039 -0.00020 0.00020 2.05706 R4 2.04923 0.00001 -0.00004 0.00000 -0.00003 2.04920 R5 2.56389 0.00003 0.00005 0.00000 0.00005 2.56394 R6 2.25800 -0.00002 -0.00002 -0.00001 -0.00003 2.25796 R7 2.63246 -0.00002 0.00017 -0.00016 0.00002 2.63248 R8 2.61167 0.00001 -0.00006 0.00003 -0.00003 2.61163 R9 2.61620 0.00001 -0.00010 0.00003 -0.00007 2.61613 R10 2.61631 0.00000 -0.00007 0.00007 -0.00001 2.61630 R11 2.04339 0.00000 0.00002 -0.00002 0.00000 2.04339 R12 2.63458 0.00000 0.00006 -0.00006 0.00000 2.63458 R13 2.04570 0.00000 -0.00002 0.00001 -0.00001 2.04569 R14 2.63721 0.00000 0.00003 -0.00003 0.00000 2.63721 R15 2.63680 0.00003 0.00011 0.00002 0.00013 2.63694 R16 2.61462 0.00000 -0.00007 0.00005 -0.00002 2.61460 R17 2.04605 0.00000 -0.00001 0.00000 -0.00001 2.04604 R18 2.04009 0.00000 0.00009 -0.00004 0.00005 2.04014 R19 1.90346 0.00001 0.00008 -0.00004 0.00004 1.90351 R20 1.90362 0.00001 0.00007 -0.00003 0.00004 1.90366 A1 1.90675 -0.00001 0.00155 -0.00042 0.00113 1.90788 A2 1.91693 0.00000 -0.00168 0.00046 -0.00122 1.91571 A3 1.90842 0.00000 0.00020 -0.00003 0.00017 1.90860 A4 1.87780 0.00001 0.00023 -0.00033 -0.00010 1.87770 A5 1.92218 0.00000 0.00125 -0.00021 0.00105 1.92324 A6 1.93145 0.00000 -0.00155 0.00052 -0.00103 1.93043 A7 1.91926 0.00000 0.00008 -0.00015 -0.00006 1.91919 A8 2.19590 0.00001 -0.00003 0.00020 0.00017 2.19607 A9 2.16802 -0.00001 -0.00005 -0.00005 -0.00010 2.16792 A10 2.08757 0.00001 -0.00064 0.00025 -0.00039 2.08717 A11 2.04435 0.00000 0.00038 -0.00008 0.00030 2.04464 A12 2.13508 0.00001 -0.00042 0.00011 -0.00032 2.13476 A13 2.10180 0.00000 0.00007 -0.00004 0.00003 2.10183 A14 2.09428 0.00000 -0.00006 0.00002 -0.00004 2.09424 A15 2.07925 0.00000 0.00005 -0.00002 0.00004 2.07929 A16 2.10962 0.00000 0.00001 0.00000 0.00000 2.10963 A17 2.10427 0.00000 0.00001 -0.00001 0.00000 2.10427 A18 2.09122 0.00000 0.00002 0.00000 0.00002 2.09123 A19 2.08768 0.00000 -0.00003 0.00001 -0.00002 2.08766 A20 2.06829 0.00000 0.00002 0.00001 0.00003 2.06833 A21 2.10825 0.00000 -0.00004 -0.00001 -0.00005 2.10820 A22 2.10557 0.00000 0.00003 -0.00001 0.00001 2.10559 A23 2.11306 0.00000 -0.00010 0.00003 -0.00007 2.11299 A24 2.08333 0.00000 0.00002 0.00000 0.00002 2.08335 A25 2.08677 0.00000 0.00007 -0.00002 0.00005 2.08682 A26 2.08465 0.00000 0.00006 -0.00001 0.00005 2.08470 A27 2.09669 0.00000 -0.00011 0.00003 -0.00008 2.09661 A28 2.10179 0.00000 0.00006 -0.00003 0.00003 2.10182 A29 1.99968 0.00000 -0.00005 -0.00015 -0.00020 1.99949 A30 1.99909 0.00000 -0.00007 -0.00015 -0.00021 1.99888 A31 1.94699 0.00000 -0.00027 -0.00004 -0.00030 1.94669 D1 -1.11573 -0.00002 0.02273 -0.00302 0.01971 -1.09602 D2 2.02082 -0.00001 0.02448 -0.00362 0.02086 2.04168 D3 0.94008 -0.00002 0.02294 -0.00340 0.01955 0.95963 D4 -2.20656 -0.00001 0.02469 -0.00400 0.02070 -2.18586 D5 3.06265 -0.00002 0.02010 -0.00249 0.01762 3.08027 D6 -0.08399 -0.00001 0.02185 -0.00309 0.01877 -0.06522 D7 3.10680 -0.00001 0.00197 0.00035 0.00232 3.10912 D8 -0.02984 -0.00002 0.00026 0.00094 0.00119 -0.02865 D9 -2.26292 -0.00005 0.00342 0.00011 0.00353 -2.25940 D10 0.94571 -0.00005 0.00302 0.00035 0.00337 0.94908 D11 -3.07638 0.00000 0.00002 -0.00006 -0.00005 -3.07642 D12 0.05621 0.00000 -0.00041 0.00042 0.00001 0.05622 D13 -0.00048 0.00000 0.00038 -0.00030 0.00009 -0.00039 D14 3.13211 0.00000 -0.00005 0.00019 0.00014 3.13225 D15 3.07696 0.00000 0.00007 -0.00010 -0.00003 3.07693 D16 -0.07585 0.00000 0.00042 -0.00024 0.00018 -0.07567 D17 0.00456 0.00000 -0.00035 0.00015 -0.00020 0.00437 D18 3.13494 0.00000 0.00000 0.00001 0.00001 3.13495 D19 -0.00262 0.00000 -0.00021 0.00028 0.00007 -0.00255 D20 -3.13824 0.00000 -0.00036 0.00042 0.00006 -3.13818 D21 -3.13505 0.00000 0.00023 -0.00021 0.00002 -3.13503 D22 0.01252 0.00000 0.00008 -0.00007 0.00001 0.01253 D23 0.00157 0.00000 -0.00001 -0.00012 -0.00012 0.00145 D24 -3.09061 0.00000 -0.00008 0.00005 -0.00003 -3.09064 D25 3.13720 0.00000 0.00015 -0.00026 -0.00011 3.13709 D26 0.04502 0.00000 0.00008 -0.00010 -0.00002 0.04500 D27 0.00258 0.00000 0.00004 -0.00003 0.00001 0.00260 D28 -3.13244 0.00000 0.00001 0.00003 0.00004 -3.13241 D29 3.09484 0.00000 0.00011 -0.00019 -0.00008 3.09476 D30 -0.04018 0.00000 0.00008 -0.00014 -0.00006 -0.04024 D31 -0.45743 -0.00001 -0.00052 -0.00029 -0.00082 -0.45825 D32 -2.73957 0.00000 -0.00006 0.00007 0.00002 -2.73955 D33 2.73464 -0.00001 -0.00060 -0.00012 -0.00073 2.73391 D34 0.45249 0.00000 -0.00014 0.00024 0.00011 0.45261 D35 -0.00564 0.00000 0.00014 0.00001 0.00014 -0.00550 D36 -3.13598 0.00000 -0.00022 0.00015 -0.00006 -3.13605 D37 3.12937 0.00000 0.00017 -0.00005 0.00012 3.12949 D38 -0.00097 0.00000 -0.00018 0.00010 -0.00009 -0.00106 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.034992 0.001800 NO RMS Displacement 0.008009 0.001200 NO Predicted change in Energy=-2.503184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049186 0.055051 0.001027 2 6 0 -0.011770 -0.020037 1.498434 3 8 0 1.242293 -0.104063 2.009429 4 6 0 1.421006 -0.144654 3.390369 5 6 0 2.330630 0.741953 3.934874 6 6 0 2.611589 0.700267 5.289913 7 6 0 1.981546 -0.229114 6.116338 8 6 0 1.065516 -1.114211 5.546205 9 6 0 0.786139 -1.078211 4.191598 10 1 0 0.071822 -1.764466 3.762266 11 1 0 0.561727 -1.836071 6.176594 12 7 0 2.215412 -0.235936 7.491991 13 1 0 3.108557 0.140151 7.766744 14 1 0 2.030723 -1.117464 7.943215 15 1 0 3.322194 1.398144 5.714042 16 1 0 2.820853 1.456703 3.288302 17 8 0 -1.006986 -0.005043 2.159503 18 1 0 0.574599 0.962648 -0.293052 19 1 0 0.612543 -0.791564 -0.387316 20 1 0 -0.958350 0.059208 -0.399908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500527 0.000000 3 O 2.341473 1.356779 0.000000 4 C 3.661886 2.376509 1.393048 0.000000 5 C 4.599127 3.464636 2.368028 1.382017 0.000000 6 C 5.912234 4.666493 3.644653 2.395755 1.384488 7 C 6.419641 5.034090 4.174786 2.784286 2.413217 8 C 5.757525 4.329228 3.682450 2.390406 2.764461 9 C 4.403211 3.001587 2.432879 1.384396 2.400907 10 H 4.178286 2.859188 2.683166 2.140654 3.378483 11 H 6.478940 5.050946 4.563802 3.370801 3.847146 12 N 7.803316 6.397631 5.569815 4.178842 3.690884 13 H 8.347056 7.003842 6.057166 4.699106 3.956079 14 H 8.269198 6.849185 6.071114 4.695373 4.428789 15 H 6.719747 5.558587 4.506303 3.375529 2.139912 16 H 4.522492 3.661712 2.561906 2.129397 1.081315 17 O 2.403774 1.194861 2.256454 2.725742 3.853521 18 H 1.089162 2.125775 2.623949 3.938288 4.583417 19 H 1.088550 2.130980 2.571698 3.917016 4.897431 20 H 1.084388 2.122734 3.267169 4.479855 5.483965 6 7 8 9 10 6 C 0.000000 7 C 1.394160 0.000000 8 C 2.397573 1.395550 0.000000 9 C 2.775165 2.419625 1.383585 0.000000 10 H 3.854741 3.397942 2.143058 1.079594 0.000000 11 H 3.379518 2.145187 1.082717 2.136568 2.464571 12 N 2.425404 1.395407 2.424812 3.693893 4.565329 13 H 2.587547 2.032326 3.267756 4.433926 5.374492 14 H 3.268266 2.032010 2.584046 3.952868 4.662214 15 H 1.082533 2.146427 3.381226 3.857686 4.937251 16 H 2.149984 3.397676 3.845638 3.373691 4.261191 17 O 4.836425 4.963676 4.122532 2.914858 2.613092 18 H 5.948753 6.669339 6.217014 4.931728 4.912794 19 H 6.201022 6.669936 5.959527 4.591161 4.296272 20 H 6.747554 7.154550 6.389774 5.041716 4.659478 11 12 13 14 15 11 H 0.000000 12 N 2.650542 0.000000 13 H 3.594492 1.007293 0.000000 14 H 2.407342 1.007375 1.665672 0.000000 15 H 4.277181 2.656368 2.416976 3.600749 0.000000 16 H 4.928310 4.571935 4.676807 5.377626 2.477697 17 O 4.685141 6.234789 6.957006 6.626952 5.774554 18 H 7.049065 8.045854 8.488684 8.618774 6.619978 19 H 6.646691 8.059864 8.578279 8.456666 7.025923 20 H 7.010927 8.511284 9.123623 8.940181 7.582624 16 17 18 19 20 16 H 0.000000 17 O 4.250087 0.000000 18 H 4.256271 3.074551 0.000000 19 H 4.841643 3.118939 1.757153 0.000000 20 H 5.462441 2.560680 1.782570 1.786527 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882789 0.306280 -0.160524 2 6 0 -2.507559 -0.192601 0.173306 3 8 0 -1.574360 0.568111 -0.452239 4 6 0 -0.221972 0.302974 -0.248938 5 6 0 0.584074 1.369552 0.101308 6 6 0 1.949418 1.188269 0.241942 7 6 0 2.523056 -0.065614 0.036035 8 6 0 1.690767 -1.129163 -0.315698 9 6 0 0.326595 -0.950173 -0.461660 10 1 0 -0.308349 -1.781346 -0.729091 11 1 0 2.120375 -2.110860 -0.470564 12 7 0 3.889333 -0.267501 0.235259 13 1 0 4.455816 0.557230 0.118829 14 1 0 4.273195 -1.053400 -0.264556 15 1 0 2.577768 2.024944 0.519482 16 1 0 0.134723 2.341167 0.253923 17 8 0 -2.252907 -1.117695 0.885377 18 1 0 -3.997742 1.322883 0.213075 19 1 0 -4.011112 0.336526 -1.241060 20 1 0 -4.621399 -0.345096 0.293417 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5939954 0.5741704 0.5208568 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7972691862 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.51D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000837 -0.000027 -0.000031 Ang= 0.10 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463396983 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0055 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 0.000020623 -0.000035391 -0.000015161 2 6 -0.000080820 -0.000004023 -0.000009587 3 8 0.000029384 -0.000004720 0.000039601 4 6 0.000006491 0.000001558 -0.000045211 5 6 -0.000001145 0.000006482 -0.000009826 6 6 0.000004594 -0.000002549 0.000007047 7 6 0.000012816 0.000016233 -0.000008949 8 6 0.000006883 0.000005905 0.000005385 9 6 0.000001843 -0.000009283 0.000008385 10 1 -0.000007012 0.000000792 0.000007229 11 1 0.000009007 0.000003254 0.000010104 12 7 0.000016540 0.000006681 0.000001647 13 1 0.000017043 0.000013598 -0.000009881 14 1 0.000014424 0.000009563 -0.000001207 15 1 0.000010496 0.000007967 -0.000012193 16 1 -0.000002364 0.000000162 -0.000012398 17 8 0.000014957 -0.000002619 0.000007636 18 1 -0.000040009 -0.000002890 0.000015138 19 1 -0.000006118 0.000021614 0.000014922 20 1 -0.000027632 -0.000032333 0.000007320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080820 RMS 0.000018608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054402 RMS 0.000013419 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 2.52D-06 DEPred=-2.50D-06 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.83D-02 DXMaxT set to 6.23D-02 ITU= -1 -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00001 0.00023 0.00398 0.01967 0.02032 Eigenvalues --- 0.02093 0.02111 0.02124 0.02130 0.02138 Eigenvalues --- 0.02152 0.02184 0.02306 0.02401 0.04932 Eigenvalues --- 0.07073 0.07176 0.14527 0.14938 0.15956 Eigenvalues --- 0.15993 0.15998 0.16002 0.16019 0.16047 Eigenvalues --- 0.16642 0.18378 0.21767 0.22068 0.23150 Eigenvalues --- 0.24157 0.24944 0.26010 0.30798 0.32195 Eigenvalues --- 0.32242 0.32381 0.33004 0.33310 0.33334 Eigenvalues --- 0.33555 0.33976 0.38939 0.41767 0.41924 Eigenvalues --- 0.44272 0.44430 0.45391 0.45800 0.46591 Eigenvalues --- 0.47721 0.49827 0.55635 0.97118 Eigenvalue 1 is 1.18D-05 Eigenvector: D9 D10 D34 D8 D32 1 -0.66870 -0.63378 0.13255 0.11822 0.11210 A11 R5 A12 A10 D7 1 -0.10074 -0.09482 0.09350 0.08318 0.07798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.07869374D-07. DidBck=T Rises=F RFO-DIIS coefs: -2.00901 2.40636 0.58367 -0.75799 0.77697 Iteration 1 RMS(Cart)= 0.01784032 RMS(Int)= 0.00036586 Iteration 2 RMS(Cart)= 0.00037674 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83558 -0.00001 0.00002 0.00003 0.00005 2.83564 R2 2.05822 -0.00001 0.00042 0.00000 0.00043 2.05864 R3 2.05706 -0.00002 -0.00036 0.00002 -0.00034 2.05672 R4 2.04920 0.00001 0.00007 -0.00001 0.00006 2.04925 R5 2.56394 0.00004 -0.00030 0.00010 -0.00020 2.56375 R6 2.25796 -0.00002 0.00015 -0.00004 0.00011 2.25807 R7 2.63248 -0.00003 0.00000 -0.00006 -0.00006 2.63242 R8 2.61163 0.00001 0.00011 0.00001 0.00013 2.61176 R9 2.61613 0.00001 0.00011 0.00005 0.00016 2.61629 R10 2.61630 0.00001 -0.00006 0.00002 -0.00004 2.61627 R11 2.04339 0.00000 0.00001 0.00000 0.00001 2.04340 R12 2.63458 0.00000 0.00003 -0.00001 0.00002 2.63460 R13 2.04569 0.00000 0.00001 -0.00001 0.00001 2.04570 R14 2.63721 0.00000 -0.00007 0.00002 -0.00005 2.63715 R15 2.63694 0.00000 -0.00006 0.00000 -0.00007 2.63687 R16 2.61460 0.00000 0.00008 0.00000 0.00008 2.61468 R17 2.04604 0.00000 0.00002 -0.00001 0.00001 2.04605 R18 2.04014 0.00001 -0.00012 -0.00003 -0.00015 2.03999 R19 1.90351 0.00000 -0.00002 -0.00001 -0.00003 1.90348 R20 1.90366 0.00000 -0.00001 -0.00001 -0.00002 1.90364 A1 1.90788 -0.00002 -0.00227 -0.00005 -0.00232 1.90556 A2 1.91571 0.00000 0.00254 0.00000 0.00254 1.91825 A3 1.90860 0.00000 -0.00044 0.00009 -0.00036 1.90824 A4 1.87770 0.00001 0.00032 -0.00005 0.00027 1.87797 A5 1.92324 0.00001 -0.00224 -0.00002 -0.00226 1.92097 A6 1.93043 0.00001 0.00206 0.00004 0.00210 1.93252 A7 1.91919 -0.00002 0.00025 -0.00001 0.00024 1.91944 A8 2.19607 0.00002 -0.00059 0.00008 -0.00051 2.19556 A9 2.16792 0.00000 0.00033 -0.00007 0.00026 2.16817 A10 2.08717 0.00001 0.00106 0.00016 0.00123 2.08840 A11 2.04464 0.00000 -0.00085 -0.00009 -0.00095 2.04370 A12 2.13476 0.00000 0.00088 0.00015 0.00103 2.13579 A13 2.10183 0.00000 -0.00004 -0.00006 -0.00010 2.10173 A14 2.09424 0.00000 0.00009 0.00005 0.00014 2.09437 A15 2.07929 0.00000 -0.00012 -0.00003 -0.00015 2.07914 A16 2.10963 0.00000 0.00002 -0.00002 0.00001 2.10963 A17 2.10427 0.00000 -0.00002 0.00000 -0.00002 2.10425 A18 2.09123 0.00000 -0.00002 -0.00001 -0.00003 2.09121 A19 2.08766 0.00000 0.00004 0.00001 0.00005 2.08771 A20 2.06833 0.00000 -0.00006 -0.00002 -0.00009 2.06824 A21 2.10820 0.00000 0.00006 0.00001 0.00008 2.10827 A22 2.10559 0.00000 0.00001 0.00000 0.00001 2.10560 A23 2.11299 0.00000 0.00018 0.00003 0.00021 2.11320 A24 2.08335 0.00000 -0.00002 -0.00002 -0.00004 2.08331 A25 2.08682 0.00000 -0.00016 -0.00001 -0.00017 2.08665 A26 2.08470 0.00000 -0.00015 0.00001 -0.00014 2.08456 A27 2.09661 0.00000 0.00026 -0.00001 0.00026 2.09687 A28 2.10182 0.00000 -0.00012 0.00000 -0.00012 2.10170 A29 1.99949 0.00000 0.00010 0.00003 0.00013 1.99961 A30 1.99888 0.00000 0.00012 -0.00001 0.00012 1.99900 A31 1.94669 0.00000 0.00017 0.00003 0.00021 1.94690 D1 -1.09602 -0.00003 -0.04150 0.00035 -0.04115 -1.13717 D2 2.04168 -0.00001 -0.04382 0.00028 -0.04354 1.99814 D3 0.95963 -0.00003 -0.04097 0.00025 -0.04072 0.91891 D4 -2.18586 -0.00002 -0.04329 0.00019 -0.04310 -2.22896 D5 3.08027 -0.00002 -0.03710 0.00035 -0.03674 3.04353 D6 -0.06522 -0.00001 -0.03941 0.00029 -0.03912 -0.10435 D7 3.10912 -0.00001 -0.00473 0.00015 -0.00458 3.10454 D8 -0.02865 -0.00003 -0.00246 0.00021 -0.00225 -0.03089 D9 -2.25940 -0.00005 -0.00992 -0.00073 -0.01064 -2.27004 D10 0.94908 -0.00005 -0.00961 -0.00072 -0.01033 0.93875 D11 -3.07642 0.00000 0.00013 -0.00012 0.00000 -3.07642 D12 0.05622 0.00000 -0.00015 0.00007 -0.00008 0.05614 D13 -0.00039 0.00000 -0.00013 -0.00012 -0.00026 -0.00065 D14 3.13225 0.00000 -0.00041 0.00006 -0.00035 3.13191 D15 3.07693 0.00000 0.00005 -0.00004 0.00001 3.07694 D16 -0.07567 -0.00001 -0.00034 0.00005 -0.00028 -0.07595 D17 0.00437 0.00000 0.00039 -0.00003 0.00037 0.00473 D18 3.13495 -0.00001 0.00001 0.00006 0.00007 3.13502 D19 -0.00255 -0.00001 -0.00022 0.00017 -0.00005 -0.00260 D20 -3.13818 -0.00001 -0.00022 0.00019 -0.00003 -3.13821 D21 -3.13503 0.00000 0.00006 -0.00003 0.00003 -3.13500 D22 0.01253 0.00000 0.00006 -0.00001 0.00005 0.01258 D23 0.00145 0.00000 0.00031 -0.00006 0.00025 0.00170 D24 -3.09064 0.00000 0.00013 0.00006 0.00019 -3.09045 D25 3.13709 0.00000 0.00030 -0.00007 0.00023 3.13732 D26 0.04500 0.00000 0.00013 0.00004 0.00017 0.04517 D27 0.00260 0.00000 -0.00004 -0.00010 -0.00014 0.00246 D28 -3.13241 0.00000 -0.00011 0.00002 -0.00010 -3.13250 D29 3.09476 0.00000 0.00013 -0.00021 -0.00007 3.09469 D30 -0.04024 0.00000 0.00006 -0.00010 -0.00003 -0.04027 D31 -0.45825 0.00000 0.00086 -0.00016 0.00070 -0.45755 D32 -2.73955 0.00000 0.00037 -0.00023 0.00014 -2.73940 D33 2.73391 0.00000 0.00068 -0.00005 0.00063 2.73454 D34 0.45261 0.00000 0.00020 -0.00011 0.00008 0.45269 D35 -0.00550 -0.00001 -0.00030 0.00014 -0.00017 -0.00566 D36 -3.13605 0.00000 0.00008 0.00005 0.00013 -3.13592 D37 3.12949 -0.00001 -0.00023 0.00003 -0.00021 3.12929 D38 -0.00106 0.00000 0.00015 -0.00006 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.077079 0.001800 NO RMS Displacement 0.017844 0.001200 NO Predicted change in Energy=-4.765431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050172 0.056726 0.000327 2 6 0 -0.012444 -0.025719 1.497307 3 8 0 1.241153 -0.104757 2.009963 4 6 0 1.419813 -0.145280 3.390882 5 6 0 2.335457 0.736494 3.933310 6 6 0 2.617354 0.695296 5.288149 7 6 0 1.982189 -0.228739 6.116661 8 6 0 1.060363 -1.109118 5.548637 9 6 0 0.780007 -1.073804 4.194171 10 1 0 0.061101 -1.756386 3.766839 11 1 0 0.552630 -1.826834 6.180603 12 7 0 2.216973 -0.234706 7.492125 13 1 0 3.112331 0.136849 7.765788 14 1 0 2.027300 -1.114295 7.945037 15 1 0 3.332711 1.389416 5.710461 16 1 0 2.829614 1.447043 3.285098 17 8 0 -1.008938 -0.017328 2.156669 18 1 0 0.533811 0.989677 -0.286834 19 1 0 0.653113 -0.760536 -0.390943 20 1 0 -0.955481 0.019292 -0.403684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500555 0.000000 3 O 2.341613 1.356676 0.000000 4 C 3.662320 2.377243 1.393018 0.000000 5 C 4.599236 3.468101 2.367376 1.382084 0.000000 6 C 5.912635 4.669709 3.644245 2.395891 1.384468 7 C 6.420570 5.035693 4.174862 2.784439 2.413191 8 C 5.758769 4.328734 3.682885 2.390417 2.764313 9 C 4.404439 2.999923 2.433613 1.384479 2.400969 10 H 4.180204 2.855064 2.684589 2.140819 3.378589 11 H 6.480438 5.049414 4.564412 3.370782 3.847005 12 N 7.804293 6.399361 5.569849 4.178953 3.690858 13 H 8.347792 7.006034 6.057162 4.699363 3.956134 14 H 8.270353 6.849728 6.071433 4.695568 4.428807 15 H 6.719877 5.562673 4.505647 3.375635 2.139880 16 H 4.521946 3.666404 2.560715 2.129370 1.081318 17 O 2.403541 1.194918 2.256563 2.727359 3.861306 18 H 1.089387 2.124284 2.640719 3.949522 4.595612 19 H 1.088370 2.132700 2.557379 3.907502 4.875505 20 H 1.084419 2.122524 3.265927 4.479714 5.491281 6 7 8 9 10 6 C 0.000000 7 C 1.394169 0.000000 8 C 2.397495 1.395522 0.000000 9 C 2.775310 2.419781 1.383627 0.000000 10 H 3.854810 3.397932 2.142961 1.079517 0.000000 11 H 3.379453 2.145143 1.082724 2.136508 2.464309 12 N 2.425432 1.395371 2.424765 3.693975 4.565199 13 H 2.587578 2.032363 3.267838 4.434170 5.374564 14 H 3.268308 2.032044 2.584130 3.953021 4.662141 15 H 1.082537 2.146470 3.381186 3.857834 4.937324 16 H 2.149975 3.397664 3.845492 3.373718 4.261302 17 O 4.843965 4.967199 4.120614 2.909962 2.600376 18 H 5.958880 6.677356 6.223738 4.939431 4.919002 19 H 6.183023 6.663194 5.963721 4.597555 4.316173 20 H 6.754191 7.155859 6.384909 5.034585 4.645399 11 12 13 14 15 11 H 0.000000 12 N 2.650471 0.000000 13 H 3.594570 1.007279 0.000000 14 H 2.407404 1.007363 1.665768 0.000000 15 H 4.277166 2.656496 2.416994 3.600832 0.000000 16 H 4.928172 4.571946 4.676871 5.377656 2.477663 17 O 4.680262 6.238657 6.962101 6.627766 5.784313 18 H 7.054136 8.052599 8.498283 8.626755 6.630323 19 H 6.658250 8.053876 8.566523 8.455891 7.002119 20 H 7.002529 8.513094 9.126948 8.937737 7.592667 16 17 18 19 20 16 H 0.000000 17 O 4.260541 0.000000 18 H 4.270666 3.060203 0.000000 19 H 4.808725 3.131309 1.757361 0.000000 20 H 5.474717 2.561173 1.781373 1.787700 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882843 0.312077 -0.156316 2 6 0 -2.508553 -0.194668 0.169572 3 8 0 -1.573886 0.570685 -0.447843 4 6 0 -0.221633 0.303814 -0.246118 5 6 0 0.585515 1.370524 0.101444 6 6 0 1.950932 1.188852 0.240669 7 6 0 2.523717 -0.065649 0.036098 8 6 0 1.690442 -1.129214 -0.313134 9 6 0 0.326132 -0.949943 -0.457851 10 1 0 -0.309273 -1.781322 -0.723227 11 1 0 2.119358 -2.111374 -0.467033 12 7 0 3.890062 -0.268011 0.234123 13 1 0 4.456917 0.556268 0.116436 14 1 0 4.273051 -1.054794 -0.264949 15 1 0 2.579982 2.025713 0.516071 16 1 0 0.136790 2.342598 0.252992 17 8 0 -2.256057 -1.127747 0.872024 18 1 0 -4.006695 1.308222 0.266911 19 1 0 -4.000808 0.395827 -1.235027 20 1 0 -4.622461 -0.363323 0.259331 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950329 0.5742388 0.5203111 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7680285047 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002068 0.000063 0.000118 Ang= -0.24 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463400231 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0055 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 -0.000000387 -0.000021216 0.000009487 2 6 -0.000049212 -0.000007345 -0.000000405 3 8 0.000017739 0.000000131 0.000015117 4 6 -0.000004103 -0.000001439 -0.000017731 5 6 -0.000001902 0.000003689 -0.000003730 6 6 0.000002852 0.000005390 -0.000004239 7 6 0.000008045 0.000005131 -0.000021596 8 6 0.000011209 0.000005290 0.000000736 9 6 0.000005463 -0.000004125 0.000010792 10 1 0.000002162 -0.000002275 0.000006803 11 1 0.000014020 0.000002634 0.000007025 12 7 0.000008390 0.000026117 0.000010021 13 1 0.000024319 0.000005109 -0.000008229 14 1 0.000019799 0.000005734 -0.000000387 15 1 0.000005108 0.000009322 -0.000012074 16 1 -0.000004956 0.000002331 -0.000010719 17 8 0.000004306 -0.000009774 0.000004903 18 1 -0.000014135 -0.000013258 0.000002680 19 1 -0.000027643 -0.000003157 0.000007210 20 1 -0.000021077 -0.000008289 0.000004335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049212 RMS 0.000012522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022275 RMS 0.000004951 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.25D-06 DEPred=-4.77D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.0486D-01 3.0387D-01 Trust test= 6.82D-01 RLast= 1.01D-01 DXMaxT set to 1.05D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00012 0.00052 0.00324 0.01559 0.01913 Eigenvalues --- 0.02075 0.02103 0.02120 0.02129 0.02134 Eigenvalues --- 0.02142 0.02182 0.02336 0.02353 0.04836 Eigenvalues --- 0.05958 0.07116 0.11822 0.14255 0.15833 Eigenvalues --- 0.15973 0.15996 0.16001 0.16013 0.16034 Eigenvalues --- 0.16484 0.17637 0.21021 0.21988 0.22865 Eigenvalues --- 0.24024 0.24745 0.25165 0.30938 0.32056 Eigenvalues --- 0.32226 0.32331 0.32980 0.33189 0.33333 Eigenvalues --- 0.33450 0.34513 0.35601 0.41631 0.41783 Eigenvalues --- 0.43520 0.44430 0.44763 0.45787 0.46433 Eigenvalues --- 0.46683 0.49604 0.52697 0.96846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.35112258D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99533 0.82403 -0.89426 0.00744 0.06746 Iteration 1 RMS(Cart)= 0.00705903 RMS(Int)= 0.00005867 Iteration 2 RMS(Cart)= 0.00006033 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83564 -0.00001 -0.00002 -0.00002 -0.00004 2.83560 R2 2.05864 0.00000 -0.00019 0.00000 -0.00018 2.05846 R3 2.05672 -0.00001 0.00016 -0.00006 0.00010 2.05682 R4 2.04925 0.00000 -0.00003 0.00003 0.00000 2.04925 R5 2.56375 0.00002 0.00017 0.00006 0.00023 2.56397 R6 2.25807 -0.00001 -0.00007 -0.00001 -0.00008 2.25799 R7 2.63242 -0.00001 -0.00002 -0.00003 -0.00005 2.63237 R8 2.61176 0.00000 -0.00005 0.00002 -0.00004 2.61172 R9 2.61629 0.00000 -0.00004 0.00003 0.00000 2.61628 R10 2.61627 0.00000 0.00003 0.00001 0.00003 2.61630 R11 2.04340 0.00000 0.00000 0.00001 0.00001 2.04340 R12 2.63460 0.00000 -0.00002 -0.00002 -0.00003 2.63456 R13 2.04570 0.00000 -0.00001 0.00001 0.00001 2.04570 R14 2.63715 0.00000 0.00004 0.00000 0.00003 2.63719 R15 2.63687 0.00001 0.00005 0.00000 0.00005 2.63692 R16 2.61468 0.00000 -0.00004 0.00000 -0.00004 2.61464 R17 2.04605 0.00000 -0.00001 0.00001 0.00001 2.04606 R18 2.03999 0.00000 0.00006 0.00001 0.00007 2.04006 R19 1.90348 0.00000 0.00002 0.00000 0.00001 1.90349 R20 1.90364 0.00000 0.00001 0.00000 0.00001 1.90365 A1 1.90556 0.00000 0.00092 -0.00005 0.00087 1.90644 A2 1.91825 0.00000 -0.00107 -0.00004 -0.00111 1.91714 A3 1.90824 0.00001 0.00019 0.00003 0.00022 1.90846 A4 1.87797 0.00000 -0.00010 -0.00005 -0.00015 1.87782 A5 1.92097 0.00000 0.00092 0.00008 0.00101 1.92198 A6 1.93252 0.00000 -0.00085 0.00002 -0.00082 1.93170 A7 1.91944 -0.00001 -0.00011 -0.00014 -0.00025 1.91918 A8 2.19556 0.00001 0.00025 0.00008 0.00033 2.19589 A9 2.16817 0.00000 -0.00014 0.00006 -0.00007 2.16810 A10 2.08840 0.00000 -0.00048 0.00011 -0.00037 2.08803 A11 2.04370 0.00000 0.00040 -0.00009 0.00031 2.04401 A12 2.13579 0.00000 -0.00041 0.00009 -0.00032 2.13547 A13 2.10173 0.00000 0.00002 0.00000 0.00002 2.10175 A14 2.09437 0.00000 -0.00005 0.00001 -0.00004 2.09434 A15 2.07914 0.00000 0.00006 -0.00002 0.00004 2.07918 A16 2.10963 0.00000 -0.00002 0.00002 0.00000 2.10963 A17 2.10425 0.00000 0.00001 -0.00002 0.00000 2.10425 A18 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A19 2.08771 0.00000 -0.00001 0.00001 0.00000 2.08771 A20 2.06824 0.00000 0.00003 0.00002 0.00005 2.06829 A21 2.10827 0.00000 -0.00003 0.00000 -0.00002 2.10825 A22 2.10560 0.00000 -0.00001 -0.00001 -0.00002 2.10558 A23 2.11320 0.00000 -0.00009 0.00001 -0.00007 2.11313 A24 2.08331 0.00000 0.00001 -0.00001 0.00000 2.08331 A25 2.08665 0.00000 0.00007 0.00000 0.00007 2.08673 A26 2.08456 0.00000 0.00007 -0.00003 0.00004 2.08461 A27 2.09687 0.00000 -0.00012 0.00001 -0.00012 2.09675 A28 2.10170 0.00000 0.00005 0.00002 0.00007 2.10177 A29 1.99961 0.00000 -0.00006 0.00000 -0.00005 1.99956 A30 1.99900 0.00000 -0.00007 0.00001 -0.00006 1.99894 A31 1.94690 0.00000 -0.00010 0.00005 -0.00005 1.94685 D1 -1.13717 0.00001 0.01662 0.00082 0.01745 -1.11973 D2 1.99814 0.00000 0.01762 0.00077 0.01839 2.01653 D3 0.91891 0.00001 0.01641 0.00072 0.01713 0.93604 D4 -2.22896 0.00000 0.01742 0.00066 0.01808 -2.21089 D5 3.04353 0.00001 0.01481 0.00074 0.01554 3.05907 D6 -0.10435 0.00000 0.01581 0.00068 0.01649 -0.08786 D7 3.10454 0.00000 0.00182 -0.00002 0.00181 3.10635 D8 -0.03089 0.00000 0.00084 0.00004 0.00088 -0.03001 D9 -2.27004 0.00001 0.00419 -0.00086 0.00333 -2.26671 D10 0.93875 0.00001 0.00402 -0.00086 0.00316 0.94192 D11 -3.07642 0.00000 -0.00002 0.00003 0.00001 -3.07641 D12 0.05614 0.00000 0.00001 -0.00002 -0.00002 0.05612 D13 -0.00065 0.00000 0.00013 0.00003 0.00016 -0.00049 D14 3.13191 0.00000 0.00016 -0.00003 0.00013 3.13204 D15 3.07694 0.00000 -0.00001 0.00005 0.00004 3.07698 D16 -0.07595 0.00000 0.00013 -0.00011 0.00001 -0.07594 D17 0.00473 0.00000 -0.00020 0.00006 -0.00014 0.00459 D18 3.13502 0.00000 -0.00006 -0.00010 -0.00017 3.13486 D19 -0.00260 0.00000 0.00003 -0.00008 -0.00005 -0.00265 D20 -3.13821 0.00000 0.00000 -0.00005 -0.00005 -3.13826 D21 -3.13500 0.00000 0.00000 -0.00002 -0.00002 -3.13502 D22 0.01258 0.00000 -0.00002 0.00001 -0.00002 0.01256 D23 0.00170 0.00000 -0.00012 0.00004 -0.00007 0.00162 D24 -3.09045 0.00000 -0.00007 -0.00004 -0.00011 -3.09056 D25 3.13732 0.00000 -0.00009 0.00001 -0.00008 3.13724 D26 0.04517 0.00000 -0.00004 -0.00007 -0.00011 0.04505 D27 0.00246 0.00000 0.00005 0.00005 0.00009 0.00255 D28 -3.13250 0.00000 0.00006 -0.00002 0.00003 -3.13247 D29 3.09469 0.00000 0.00000 0.00013 0.00013 3.09482 D30 -0.04027 0.00000 0.00001 0.00006 0.00007 -0.04021 D31 -0.45755 -0.00001 -0.00044 -0.00002 -0.00046 -0.45801 D32 -2.73940 0.00000 -0.00018 -0.00010 -0.00027 -2.73968 D33 2.73454 -0.00001 -0.00039 -0.00010 -0.00050 2.73404 D34 0.45269 0.00000 -0.00013 -0.00018 -0.00031 0.45238 D35 -0.00566 0.00000 0.00011 -0.00010 0.00001 -0.00565 D36 -3.13592 0.00000 -0.00002 0.00006 0.00004 -3.13588 D37 3.12929 0.00000 0.00010 -0.00003 0.00007 3.12936 D38 -0.00097 0.00000 -0.00003 0.00014 0.00010 -0.00087 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.031649 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-6.484465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049857 0.056056 0.000584 2 6 0 -0.012442 -0.023891 1.497690 3 8 0 1.241423 -0.104017 2.009836 4 6 0 1.420145 -0.144763 3.390712 5 6 0 2.333508 0.738832 3.933972 6 6 0 2.615166 0.697314 5.288869 7 6 0 1.981995 -0.228818 6.116535 8 6 0 1.062315 -1.110945 5.547702 9 6 0 0.782261 -1.075295 4.193202 10 1 0 0.064998 -1.759176 3.765098 11 1 0 0.556128 -1.830289 6.179064 12 7 0 2.216573 -0.235291 7.492057 13 1 0 3.111213 0.137751 7.766069 14 1 0 2.028606 -1.115618 7.944256 15 1 0 3.328768 1.392823 5.711872 16 1 0 2.826128 1.451040 3.286406 17 8 0 -1.008519 -0.013859 2.157582 18 1 0 0.550559 0.979125 -0.288894 19 1 0 0.637207 -0.773078 -0.389570 20 1 0 -0.956660 0.035391 -0.402474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500532 0.000000 3 O 2.341484 1.356795 0.000000 4 C 3.662101 2.377068 1.392990 0.000000 5 C 4.599216 3.467089 2.367561 1.382065 0.000000 6 C 5.912527 4.668780 3.644360 2.395865 1.384486 7 C 6.420215 5.035226 4.174805 2.784394 2.413191 8 C 5.758253 4.328901 3.682727 2.390430 2.764368 9 C 4.403909 3.000465 2.433372 1.384477 2.400964 10 H 4.179337 2.856283 2.684115 2.140775 3.378565 11 H 6.479832 5.049912 4.564220 3.370820 3.847064 12 N 7.803954 6.398877 5.569820 4.178937 3.690875 13 H 8.347534 7.005421 6.057126 4.699284 3.956145 14 H 8.269836 6.849523 6.071271 4.695482 4.428807 15 H 6.719897 5.561484 4.505842 3.375618 2.139901 16 H 4.522199 3.665025 2.561078 2.129379 1.081321 17 O 2.403682 1.194876 2.256590 2.726932 3.858919 18 H 1.089292 2.124828 2.633373 3.944465 4.590125 19 H 1.088422 2.131918 2.563176 3.911305 4.884294 20 H 1.084417 2.122660 3.266534 4.479946 5.488607 6 7 8 9 10 6 C 0.000000 7 C 1.394150 0.000000 8 C 2.397528 1.395539 0.000000 9 C 2.775279 2.419730 1.383608 0.000000 10 H 3.854812 3.397959 2.143017 1.079552 0.000000 11 H 3.379476 2.145161 1.082728 2.136539 2.464447 12 N 2.425420 1.395396 2.424788 3.693955 4.565273 13 H 2.587603 2.032355 3.267779 4.434059 5.374526 14 H 3.268311 2.032032 2.584031 3.952899 4.662112 15 H 1.082540 2.146455 3.381215 3.857806 4.937330 16 H 2.149992 3.397662 3.845550 3.373728 4.261276 17 O 4.841676 4.966155 4.121270 2.911579 2.604358 18 H 5.954281 6.673654 6.220622 4.935941 4.916189 19 H 6.190238 6.665889 5.962053 4.595017 4.308257 20 H 6.751850 7.155626 6.387092 5.037629 4.651119 11 12 13 14 15 11 H 0.000000 12 N 2.650480 0.000000 13 H 3.594471 1.007286 0.000000 14 H 2.407249 1.007369 1.665750 0.000000 15 H 4.277178 2.656462 2.417076 3.600866 0.000000 16 H 4.928233 4.571954 4.676898 5.377670 2.477685 17 O 4.681865 6.237538 6.960626 6.627489 5.781332 18 H 7.051760 8.049447 8.493956 8.623070 6.625616 19 H 6.653663 8.056281 8.571159 8.456122 7.011650 20 H 7.006136 8.512713 9.125961 8.938934 7.588989 16 17 18 19 20 16 H 0.000000 17 O 4.257311 0.000000 18 H 4.264234 3.066265 0.000000 19 H 4.821917 3.126149 1.757230 0.000000 20 H 5.470045 2.561055 1.781921 1.787232 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882768 0.310208 -0.157943 2 6 0 -2.508285 -0.194025 0.170907 3 8 0 -1.574018 0.569975 -0.449046 4 6 0 -0.221754 0.303618 -0.246918 5 6 0 0.585095 1.370231 0.101559 6 6 0 1.950505 1.188641 0.241133 7 6 0 2.523498 -0.065661 0.036052 8 6 0 1.690492 -1.129202 -0.313966 9 6 0 0.326234 -0.949972 -0.459042 10 1 0 -0.309106 -1.781263 -0.724993 11 1 0 2.119619 -2.111216 -0.468232 12 7 0 3.889852 -0.267912 0.234298 13 1 0 4.456610 0.556461 0.116743 14 1 0 4.272978 -1.054545 -0.264917 15 1 0 2.579370 2.025423 0.517212 16 1 0 0.136203 2.342167 0.253522 17 8 0 -2.255123 -1.124572 0.876399 18 1 0 -4.002436 1.314891 0.245604 19 1 0 -4.004862 0.372713 -1.237687 20 1 0 -4.622322 -0.355506 0.273153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5946303 0.5742163 0.5204834 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7758573989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 -0.000023 -0.000029 Ang= 0.08 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463399819 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0055 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 -0.000001669 -0.000008713 0.000001825 2 6 0.000006711 -0.000005071 0.000001755 3 8 -0.000022694 -0.000002964 -0.000002038 4 6 -0.000009892 -0.000006775 -0.000001191 5 6 0.000004225 -0.000000710 -0.000001979 6 6 0.000004677 0.000010956 -0.000013045 7 6 0.000008823 -0.000005471 -0.000005719 8 6 0.000013727 0.000005394 0.000005213 9 6 0.000000311 0.000008920 -0.000002995 10 1 0.000007138 -0.000001876 0.000012043 11 1 0.000013085 0.000005348 0.000004588 12 7 0.000007946 0.000021943 0.000001279 13 1 0.000019249 0.000006912 -0.000007589 14 1 0.000021427 0.000008958 -0.000000915 15 1 0.000003689 0.000006824 -0.000012427 16 1 -0.000005346 0.000000370 -0.000009420 17 8 -0.000007682 -0.000006618 0.000015069 18 1 -0.000038450 -0.000005547 0.000002443 19 1 -0.000009604 -0.000004586 0.000001966 20 1 -0.000015671 -0.000027292 0.000011138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038450 RMS 0.000010823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030269 RMS 0.000006889 Search for a local minimum. Step number 17 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 4.11D-07 DEPred=-6.48D-08 R=-6.34D+00 Trust test=-6.34D+00 RLast= 4.25D-02 DXMaxT set to 5.24D-02 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00002 0.00203 0.01026 0.01400 0.01879 Eigenvalues --- 0.02052 0.02103 0.02115 0.02123 0.02132 Eigenvalues --- 0.02142 0.02174 0.02360 0.02439 0.04906 Eigenvalues --- 0.06492 0.07023 0.14077 0.14561 0.15531 Eigenvalues --- 0.15949 0.15991 0.15998 0.16001 0.16031 Eigenvalues --- 0.16462 0.18691 0.21628 0.21994 0.22077 Eigenvalues --- 0.23893 0.24003 0.24954 0.30715 0.31993 Eigenvalues --- 0.32200 0.32500 0.32986 0.33174 0.33334 Eigenvalues --- 0.33439 0.34978 0.36451 0.41243 0.41810 Eigenvalues --- 0.43124 0.44430 0.44754 0.45799 0.46134 Eigenvalues --- 0.46703 0.48730 0.53016 0.97750 Eigenvalue 1 is 1.75D-05 Eigenvector: D9 D10 D2 D4 D1 1 0.45137 0.44376 -0.34605 -0.32139 -0.31982 D3 D6 D5 D31 D34 1 -0.29516 -0.27480 -0.24857 -0.10092 0.07632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.88089353D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.50629 0.70296 0.02080 -0.18529 -0.04476 Iteration 1 RMS(Cart)= 0.00521964 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83560 0.00000 0.00003 -0.00001 0.00002 2.83561 R2 2.05846 -0.00001 0.00013 0.00000 0.00013 2.05859 R3 2.05682 0.00000 -0.00007 -0.00003 -0.00010 2.05672 R4 2.04925 0.00000 0.00000 0.00000 0.00001 2.04926 R5 2.56397 -0.00002 -0.00019 0.00003 -0.00016 2.56381 R6 2.25799 0.00000 0.00007 -0.00001 0.00006 2.25804 R7 2.63237 0.00000 0.00002 -0.00001 0.00001 2.63238 R8 2.61172 0.00000 0.00005 0.00000 0.00004 2.61177 R9 2.61628 -0.00001 0.00001 0.00000 0.00000 2.61629 R10 2.61630 0.00000 -0.00004 0.00000 -0.00004 2.61626 R11 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R12 2.63456 0.00000 0.00002 -0.00001 0.00002 2.63458 R13 2.04570 0.00000 0.00000 0.00000 -0.00001 2.04570 R14 2.63719 -0.00001 -0.00005 0.00000 -0.00005 2.63714 R15 2.63692 0.00001 0.00004 0.00002 0.00006 2.63698 R16 2.61464 0.00000 0.00004 -0.00001 0.00003 2.61467 R17 2.04606 0.00000 0.00000 0.00000 0.00000 2.04605 R18 2.04006 0.00000 -0.00006 0.00000 -0.00006 2.04000 R19 1.90349 0.00000 0.00001 0.00001 0.00002 1.90351 R20 1.90365 0.00000 0.00001 0.00001 0.00002 1.90367 A1 1.90644 0.00000 -0.00061 -0.00003 -0.00064 1.90580 A2 1.91714 0.00001 0.00078 0.00004 0.00082 1.91796 A3 1.90846 -0.00001 -0.00015 0.00000 -0.00015 1.90831 A4 1.87782 0.00000 0.00010 0.00001 0.00011 1.87793 A5 1.92198 0.00000 -0.00071 -0.00003 -0.00073 1.92125 A6 1.93170 0.00000 0.00058 0.00000 0.00058 1.93228 A7 1.91918 0.00001 0.00017 -0.00002 0.00015 1.91933 A8 2.19589 0.00000 -0.00026 0.00004 -0.00022 2.19567 A9 2.16810 -0.00001 0.00008 -0.00002 0.00006 2.16816 A10 2.08803 -0.00001 0.00039 -0.00006 0.00033 2.08836 A11 2.04401 0.00000 -0.00032 0.00003 -0.00029 2.04372 A12 2.13547 0.00000 0.00033 -0.00003 0.00031 2.13578 A13 2.10175 0.00000 -0.00002 0.00000 -0.00003 2.10172 A14 2.09434 0.00000 0.00004 0.00000 0.00004 2.09438 A15 2.07918 0.00000 -0.00005 0.00000 -0.00005 2.07913 A16 2.10963 0.00000 0.00001 0.00000 0.00001 2.10964 A17 2.10425 0.00000 -0.00001 0.00000 -0.00001 2.10424 A18 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A19 2.08771 0.00000 0.00001 0.00000 0.00001 2.08772 A20 2.06829 0.00000 -0.00003 0.00000 -0.00003 2.06826 A21 2.10825 0.00000 0.00000 -0.00001 0.00000 2.10825 A22 2.10558 0.00000 0.00002 0.00000 0.00003 2.10561 A23 2.11313 0.00000 0.00007 0.00000 0.00007 2.11320 A24 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A25 2.08673 0.00000 -0.00007 0.00000 -0.00007 2.08666 A26 2.08461 0.00000 -0.00005 0.00001 -0.00004 2.08456 A27 2.09675 0.00000 0.00011 -0.00001 0.00010 2.09685 A28 2.10177 0.00000 -0.00007 0.00001 -0.00006 2.10171 A29 1.99956 0.00000 -0.00007 -0.00004 -0.00011 1.99945 A30 1.99894 0.00000 -0.00007 -0.00005 -0.00012 1.99882 A31 1.94685 0.00000 -0.00010 -0.00006 -0.00016 1.94668 D1 -1.11973 -0.00002 -0.01205 -0.00025 -0.01230 -1.13203 D2 2.01653 -0.00001 -0.01273 -0.00026 -0.01299 2.00354 D3 0.93604 -0.00001 -0.01184 -0.00023 -0.01207 0.92398 D4 -2.21089 0.00000 -0.01252 -0.00024 -0.01275 -2.22364 D5 3.05907 -0.00002 -0.01072 -0.00020 -0.01092 3.04815 D6 -0.08786 -0.00001 -0.01140 -0.00021 -0.01161 -0.09947 D7 3.10635 -0.00001 -0.00117 -0.00011 -0.00128 3.10507 D8 -0.03001 -0.00002 -0.00050 -0.00010 -0.00060 -0.03062 D9 -2.26671 -0.00003 -0.00333 0.00032 -0.00301 -2.26973 D10 0.94192 -0.00003 -0.00320 0.00031 -0.00289 0.93903 D11 -3.07641 0.00000 -0.00002 -0.00002 -0.00004 -3.07645 D12 0.05612 0.00000 0.00000 -0.00001 0.00000 0.05611 D13 -0.00049 0.00000 -0.00013 -0.00002 -0.00015 -0.00063 D14 3.13204 0.00000 -0.00011 0.00000 -0.00011 3.13193 D15 3.07698 0.00000 -0.00004 0.00003 -0.00001 3.07697 D16 -0.07594 0.00000 -0.00002 0.00003 0.00001 -0.07593 D17 0.00459 0.00000 0.00011 0.00002 0.00013 0.00472 D18 3.13486 0.00000 0.00012 0.00003 0.00015 3.13501 D19 -0.00265 0.00000 0.00005 0.00000 0.00005 -0.00260 D20 -3.13826 0.00000 0.00006 0.00002 0.00008 -3.13818 D21 -3.13502 0.00000 0.00002 -0.00001 0.00001 -3.13500 D22 0.01256 0.00000 0.00003 0.00001 0.00004 0.01260 D23 0.00162 0.00000 0.00005 0.00000 0.00006 0.00168 D24 -3.09056 0.00000 0.00011 0.00001 0.00012 -3.09044 D25 3.13724 0.00000 0.00004 -0.00001 0.00003 3.13727 D26 0.04505 0.00000 0.00009 0.00000 0.00009 0.04515 D27 0.00255 0.00000 -0.00008 0.00000 -0.00008 0.00247 D28 -3.13247 0.00000 -0.00003 -0.00002 -0.00005 -3.13252 D29 3.09482 0.00000 -0.00013 -0.00001 -0.00014 3.09468 D30 -0.04021 0.00000 -0.00008 -0.00003 -0.00011 -0.04032 D31 -0.45801 -0.00001 -0.00004 -0.00027 -0.00031 -0.45833 D32 -2.73968 0.00000 0.00026 -0.00009 0.00017 -2.73951 D33 2.73404 0.00000 0.00002 -0.00026 -0.00025 2.73379 D34 0.45238 0.00000 0.00031 -0.00008 0.00023 0.45261 D35 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D36 -3.13588 0.00000 -0.00002 -0.00002 -0.00004 -3.13592 D37 3.12936 0.00000 -0.00005 0.00001 -0.00004 3.12932 D38 -0.00087 0.00000 -0.00006 0.00000 -0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.022998 0.001800 NO RMS Displacement 0.005220 0.001200 NO Predicted change in Energy=-5.594090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050138 0.056521 0.000385 2 6 0 -0.012520 -0.025461 1.497374 3 8 0 1.241152 -0.104258 2.009981 4 6 0 1.419823 -0.144977 3.390869 5 6 0 2.334948 0.737200 3.933525 6 6 0 2.616817 0.695873 5.288365 7 6 0 1.982143 -0.228697 6.116640 8 6 0 1.060829 -1.109465 5.548410 9 6 0 0.780504 -1.074024 4.193943 10 1 0 0.061987 -1.756909 3.766427 11 1 0 0.553495 -1.827615 6.180207 12 7 0 2.216892 -0.234800 7.492169 13 1 0 3.112362 0.136606 7.765731 14 1 0 2.027565 -1.114646 7.944760 15 1 0 3.331743 1.390325 5.710861 16 1 0 2.828720 1.448170 3.285480 17 8 0 -1.008962 -0.017182 2.156793 18 1 0 0.538389 0.986893 -0.287226 19 1 0 0.648944 -0.763886 -0.390657 20 1 0 -0.955740 0.023621 -0.403469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341547 1.356712 0.000000 4 C 3.662242 2.377228 1.392994 0.000000 5 C 4.599269 3.468010 2.367375 1.382088 0.000000 6 C 5.912643 4.669620 3.644237 2.395895 1.384467 7 C 6.420480 5.035633 4.174829 2.784428 2.413176 8 C 5.758611 4.328745 3.682857 2.390418 2.764309 9 C 4.404258 2.999975 2.433584 1.384480 2.400968 10 H 4.179920 2.855181 2.684545 2.140814 3.378587 11 H 6.480242 5.049461 4.564385 3.370786 3.847003 12 N 7.804263 6.399349 5.569874 4.179001 3.690889 13 H 8.347708 7.005958 6.057070 4.699297 3.956120 14 H 8.270124 6.849603 6.071321 4.695480 4.428750 15 H 6.719933 5.562555 4.505648 3.375641 2.139882 16 H 4.522063 3.666273 2.560723 2.129370 1.081319 17 O 2.403585 1.194906 2.256579 2.727319 3.861037 18 H 1.089359 2.124420 2.638493 3.947966 4.593987 19 H 1.088370 2.132479 2.559079 3.908612 4.877953 20 H 1.084422 2.122564 3.266103 4.479813 5.490660 6 7 8 9 10 6 C 0.000000 7 C 1.394159 0.000000 8 C 2.397492 1.395513 0.000000 9 C 2.775309 2.419768 1.383626 0.000000 10 H 3.854814 3.397931 2.142973 1.079522 0.000000 11 H 3.379448 2.145138 1.082725 2.136511 2.464328 12 N 2.425457 1.395430 2.424813 3.694023 4.565259 13 H 2.587602 2.032325 3.267720 4.434057 5.374441 14 H 3.268277 2.031993 2.584008 3.952903 4.662024 15 H 1.082537 2.146464 3.381182 3.857833 4.937328 16 H 2.149977 3.397652 3.845489 3.373715 4.261297 17 O 4.843703 4.967075 4.120702 2.910168 2.600865 18 H 5.957497 6.676195 6.222725 4.938306 4.918079 19 H 6.185040 6.663990 5.963355 4.596961 4.314158 20 H 6.753670 7.155881 6.385554 5.035430 4.646943 11 12 13 14 15 11 H 0.000000 12 N 2.650509 0.000000 13 H 3.594420 1.007296 0.000000 14 H 2.407251 1.007380 1.665674 0.000000 15 H 4.277158 2.656497 2.417111 3.600842 0.000000 16 H 4.928170 4.571975 4.676890 5.377617 2.477671 17 O 4.680469 6.238568 6.961979 6.627630 5.783960 18 H 7.053323 8.051639 8.496966 8.625527 6.628924 19 H 6.657093 8.054647 8.567729 8.455934 7.004753 20 H 7.003545 8.513135 9.126776 8.938047 7.591800 16 17 18 19 20 16 H 0.000000 17 O 4.260164 0.000000 18 H 4.268796 3.061975 0.000000 19 H 4.812338 3.129812 1.757313 0.000000 20 H 5.473557 2.561141 1.781524 1.787551 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882802 0.311775 -0.156709 2 6 0 -2.508532 -0.194561 0.169832 3 8 0 -1.573896 0.570692 -0.447835 4 6 0 -0.221661 0.303829 -0.246149 5 6 0 0.585496 1.370501 0.101525 6 6 0 1.950909 1.188807 0.240750 7 6 0 2.523674 -0.065675 0.036064 8 6 0 1.690408 -1.129205 -0.313261 9 6 0 0.326102 -0.949912 -0.457980 10 1 0 -0.309322 -1.781262 -0.723429 11 1 0 2.119328 -2.111347 -0.467266 12 7 0 3.890072 -0.268054 0.234112 13 1 0 4.456876 0.556191 0.115798 14 1 0 4.272897 -1.054893 -0.265031 15 1 0 2.579962 2.025628 0.516267 16 1 0 0.136770 2.342561 0.253166 17 8 0 -2.255955 -1.127323 0.872654 18 1 0 -4.005315 1.310241 0.261331 19 1 0 -4.001952 0.389915 -1.235712 20 1 0 -4.622507 -0.360956 0.263102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5949740 0.5742358 0.5203335 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7689821825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000582 0.000017 0.000030 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463400292 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0055 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 -0.000013888 -0.000006345 0.000004492 2 6 -0.000025586 -0.000007369 0.000002715 3 8 0.000001918 -0.000004693 0.000004963 4 6 -0.000001038 0.000000327 -0.000003926 5 6 -0.000001293 0.000002901 -0.000007044 6 6 0.000003779 0.000007386 -0.000006183 7 6 0.000009627 0.000006718 0.000000518 8 6 0.000010280 0.000002262 0.000001833 9 6 0.000002876 -0.000000953 0.000004764 10 1 0.000003167 -0.000002062 0.000008342 11 1 0.000013531 0.000003531 0.000006786 12 7 0.000019558 0.000010038 -0.000006884 13 1 0.000015755 0.000011539 -0.000008139 14 1 0.000016315 0.000012106 -0.000000908 15 1 0.000005050 0.000008434 -0.000011934 16 1 -0.000005174 0.000002084 -0.000009921 17 8 -0.000001593 -0.000008525 0.000007107 18 1 -0.000020288 -0.000010196 0.000000839 19 1 -0.000015333 -0.000011366 0.000004207 20 1 -0.000017662 -0.000015814 0.000008373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025586 RMS 0.000009336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010083 RMS 0.000001537 Search for a local minimum. Step number 18 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.73D-07 DEPred=-5.59D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 3.01D-02 DXMaxT set to 5.24D-02 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00007 0.00205 0.00733 0.01081 0.01921 Eigenvalues --- 0.02050 0.02102 0.02112 0.02122 0.02133 Eigenvalues --- 0.02142 0.02175 0.02369 0.02527 0.04696 Eigenvalues --- 0.06166 0.06968 0.13327 0.14623 0.15582 Eigenvalues --- 0.15948 0.15981 0.15998 0.16001 0.16026 Eigenvalues --- 0.16405 0.18375 0.21604 0.21851 0.22448 Eigenvalues --- 0.23772 0.24077 0.24954 0.30531 0.31604 Eigenvalues --- 0.32148 0.32449 0.32965 0.33079 0.33314 Eigenvalues --- 0.33335 0.34152 0.37666 0.41294 0.41795 Eigenvalues --- 0.42837 0.44428 0.44696 0.45761 0.46059 Eigenvalues --- 0.46561 0.47369 0.53493 0.97625 Eigenvalue 1 is 7.33D-05 Eigenvector: D10 D2 D9 D4 D1 1 0.39640 -0.38577 0.38403 -0.36068 -0.32938 D3 D6 D5 D8 D29 1 -0.30430 -0.28443 -0.22805 0.12370 -0.08809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.06641970D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.87532 0.19036 0.09154 -0.03910 -0.11813 Iteration 1 RMS(Cart)= 0.00075341 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83561 0.00000 0.00000 0.00000 0.00000 2.83561 R2 2.05859 0.00000 0.00001 0.00000 0.00002 2.05861 R3 2.05672 0.00000 -0.00001 0.00001 -0.00001 2.05672 R4 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R5 2.56381 0.00001 0.00001 0.00002 0.00003 2.56384 R6 2.25804 -0.00001 0.00000 0.00000 0.00000 2.25804 R7 2.63238 0.00000 -0.00001 0.00000 -0.00001 2.63237 R8 2.61177 0.00000 0.00001 0.00000 0.00001 2.61177 R9 2.61629 0.00000 0.00002 0.00000 0.00002 2.61630 R10 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R11 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R12 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R13 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R14 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R15 2.63698 0.00000 0.00000 0.00000 0.00000 2.63698 R16 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R17 2.04605 0.00000 0.00000 0.00000 0.00000 2.04606 R18 2.04000 0.00000 -0.00001 0.00000 -0.00001 2.04000 R19 1.90351 0.00000 0.00000 0.00000 0.00000 1.90351 R20 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A1 1.90580 0.00000 -0.00009 0.00002 -0.00008 1.90572 A2 1.91796 0.00000 0.00008 -0.00001 0.00007 1.91803 A3 1.90831 0.00000 0.00000 0.00000 0.00000 1.90831 A4 1.87793 0.00000 0.00001 0.00001 0.00002 1.87795 A5 1.92125 0.00000 -0.00007 0.00001 -0.00007 1.92118 A6 1.93228 0.00000 0.00008 -0.00002 0.00006 1.93234 A7 1.91933 0.00000 0.00000 -0.00001 -0.00001 1.91932 A8 2.19567 0.00000 -0.00001 0.00001 0.00000 2.19567 A9 2.16816 0.00000 0.00002 0.00000 0.00001 2.16818 A10 2.08836 0.00000 0.00008 -0.00002 0.00007 2.08843 A11 2.04372 0.00000 -0.00006 0.00001 -0.00005 2.04367 A12 2.13578 0.00000 0.00006 -0.00001 0.00006 2.13584 A13 2.10172 0.00000 -0.00001 0.00000 -0.00001 2.10171 A14 2.09438 0.00000 0.00001 0.00000 0.00001 2.09439 A15 2.07913 0.00000 -0.00001 0.00000 -0.00001 2.07912 A16 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A17 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A18 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A19 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A20 2.06826 0.00000 0.00000 0.00000 0.00000 2.06825 A21 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A22 2.10561 0.00000 0.00000 0.00000 0.00000 2.10561 A23 2.11320 0.00000 0.00001 0.00000 0.00001 2.11321 A24 2.08331 0.00000 0.00000 0.00000 -0.00001 2.08331 A25 2.08666 0.00000 -0.00001 0.00000 -0.00001 2.08665 A26 2.08456 0.00000 -0.00001 0.00000 0.00000 2.08456 A27 2.09685 0.00000 0.00001 -0.00001 0.00001 2.09686 A28 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A29 1.99945 0.00000 0.00001 0.00001 0.00002 1.99947 A30 1.99882 0.00000 0.00001 0.00000 0.00001 1.99883 A31 1.94668 0.00000 0.00001 0.00000 0.00002 1.94670 D1 -1.13203 0.00000 -0.00146 -0.00004 -0.00150 -1.13353 D2 2.00354 0.00000 -0.00155 -0.00002 -0.00158 2.00196 D3 0.92398 0.00000 -0.00146 -0.00003 -0.00149 0.92249 D4 -2.22364 0.00000 -0.00155 -0.00001 -0.00156 -2.22520 D5 3.04815 0.00000 -0.00131 -0.00006 -0.00137 3.04678 D6 -0.09947 0.00000 -0.00140 -0.00004 -0.00144 -0.10091 D7 3.10507 0.00000 -0.00017 -0.00003 -0.00020 3.10487 D8 -0.03062 0.00000 -0.00008 -0.00005 -0.00013 -0.03074 D9 -2.26973 0.00000 -0.00066 0.00005 -0.00062 -2.27034 D10 0.93903 0.00000 -0.00066 0.00006 -0.00060 0.93843 D11 -3.07645 0.00000 0.00000 0.00000 0.00000 -3.07644 D12 0.05611 0.00000 -0.00001 0.00000 -0.00001 0.05610 D13 -0.00063 0.00000 0.00000 -0.00001 -0.00002 -0.00065 D14 3.13193 0.00000 -0.00002 -0.00001 -0.00003 3.13190 D15 3.07697 0.00000 0.00000 0.00000 0.00000 3.07697 D16 -0.07593 0.00000 -0.00002 0.00001 -0.00001 -0.07594 D17 0.00472 0.00000 0.00001 0.00001 0.00002 0.00474 D18 3.13501 0.00000 -0.00002 0.00003 0.00001 3.13502 D19 -0.00260 0.00000 -0.00001 0.00001 0.00000 -0.00260 D20 -3.13818 0.00000 -0.00001 0.00001 0.00000 -3.13819 D21 -3.13500 0.00000 0.00000 0.00001 0.00001 -3.13499 D22 0.01260 0.00000 0.00000 0.00001 0.00001 0.01261 D23 0.00168 0.00000 0.00001 0.00000 0.00001 0.00170 D24 -3.09044 0.00000 0.00000 0.00000 0.00000 -3.09044 D25 3.13727 0.00000 0.00001 0.00000 0.00002 3.13729 D26 0.04515 0.00000 0.00000 0.00000 0.00000 0.04515 D27 0.00247 0.00000 0.00000 0.00000 -0.00001 0.00246 D28 -3.13252 0.00000 0.00000 -0.00001 -0.00001 -3.13254 D29 3.09468 0.00000 0.00000 0.00000 0.00000 3.09468 D30 -0.04032 0.00000 0.00001 -0.00001 0.00000 -0.04032 D31 -0.45833 0.00000 0.00002 -0.00010 -0.00008 -0.45840 D32 -2.73951 0.00000 -0.00001 -0.00012 -0.00013 -2.73964 D33 2.73379 0.00000 0.00001 -0.00010 -0.00009 2.73370 D34 0.45261 0.00000 -0.00002 -0.00012 -0.00014 0.45246 D35 -0.00566 0.00000 -0.00001 0.00000 -0.00001 -0.00567 D36 -3.13592 0.00000 0.00002 -0.00002 0.00000 -3.13592 D37 3.12932 0.00000 -0.00001 0.00000 0.00000 3.12931 D38 -0.00093 0.00000 0.00002 -0.00001 0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-3.034888D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050185 0.056603 0.000350 2 6 0 -0.012590 -0.025770 1.497313 3 8 0 1.241082 -0.104192 2.010014 4 6 0 1.419753 -0.144942 3.390896 5 6 0 2.335152 0.737007 3.933472 6 6 0 2.617078 0.695680 5.288299 7 6 0 1.982185 -0.228665 6.116655 8 6 0 1.060609 -1.109215 5.548512 9 6 0 0.780226 -1.073782 4.194057 10 1 0 0.061506 -1.756499 3.766621 11 1 0 0.553114 -1.827196 6.180374 12 7 0 2.216997 -0.234760 7.492172 13 1 0 3.112609 0.136340 7.765682 14 1 0 2.027334 -1.114492 7.944845 15 1 0 3.332222 1.389955 5.710717 16 1 0 2.829099 1.447795 3.285358 17 8 0 -1.009095 -0.017979 2.156639 18 1 0 0.536733 0.987980 -0.286924 19 1 0 0.650594 -0.762576 -0.390800 20 1 0 -0.955566 0.022000 -0.403682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341546 1.356726 0.000000 4 C 3.662259 2.377281 1.392990 0.000000 5 C 4.599290 3.468226 2.367339 1.382092 0.000000 6 C 5.912677 4.669820 3.644216 2.395906 1.384466 7 C 6.420529 5.035734 4.174833 2.784439 2.413172 8 C 5.758662 4.328721 3.682881 2.390422 2.764300 9 C 4.404305 2.999886 2.433627 1.384488 2.400970 10 H 4.179983 2.854938 2.684621 2.140823 3.378591 11 H 6.480303 5.049378 4.564422 3.370791 3.846995 12 N 7.804316 6.399458 5.569875 4.179010 3.690886 13 H 8.347764 7.006111 6.057077 4.699322 3.956144 14 H 8.270161 6.849618 6.071335 4.695490 4.428760 15 H 6.719962 5.562807 4.505613 3.375650 2.139881 16 H 4.522063 3.666564 2.560657 2.129367 1.081321 17 O 2.403584 1.194904 2.256597 2.727419 3.861493 18 H 1.089367 2.124370 2.639105 3.948367 4.594457 19 H 1.088367 2.132526 2.558526 3.908235 4.877070 20 H 1.084423 2.122561 3.266055 4.479825 5.490989 6 7 8 9 10 6 C 0.000000 7 C 1.394158 0.000000 8 C 2.397489 1.395513 0.000000 9 C 2.775317 2.419776 1.383626 0.000000 10 H 3.854819 3.397932 2.142970 1.079519 0.000000 11 H 3.379445 2.145135 1.082727 2.136508 2.464321 12 N 2.425456 1.395428 2.424813 3.694026 4.565255 13 H 2.587632 2.032332 3.267713 4.434063 5.374435 14 H 3.268296 2.031995 2.583988 3.952891 4.661996 15 H 1.082537 2.146466 3.381181 3.857842 4.937334 16 H 2.149977 3.397650 3.845481 3.373717 4.261301 17 O 4.844144 4.967280 4.120592 2.909890 2.600131 18 H 5.957884 6.676480 6.222941 4.938557 4.918256 19 H 6.184313 6.663721 5.963531 4.597235 4.314981 20 H 6.753981 7.155977 6.385391 5.035168 4.646388 11 12 13 14 15 11 H 0.000000 12 N 2.650504 0.000000 13 H 3.594397 1.007295 0.000000 14 H 2.407203 1.007379 1.665684 0.000000 15 H 4.277158 2.656503 2.417160 3.600877 0.000000 16 H 4.928163 4.571974 4.676921 5.377635 2.477669 17 O 4.680193 6.238796 6.962300 6.627636 5.784530 18 H 7.053470 8.051877 8.497346 8.625793 6.629332 19 H 6.657571 8.054406 8.567250 8.455899 7.003787 20 H 7.003244 8.513259 9.126972 8.937964 7.592253 16 17 18 19 20 16 H 0.000000 17 O 4.260779 0.000000 18 H 4.269376 3.061461 0.000000 19 H 4.811004 3.130246 1.757328 0.000000 20 H 5.474084 2.561192 1.781490 1.787589 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882801 0.312090 -0.156508 2 6 0 -2.508598 -0.194672 0.169654 3 8 0 -1.573868 0.570862 -0.447554 4 6 0 -0.221644 0.303893 -0.245968 5 6 0 0.585590 1.370562 0.101551 6 6 0 1.951007 1.188837 0.240684 7 6 0 2.523711 -0.065682 0.036063 8 6 0 1.690378 -1.129207 -0.313119 9 6 0 0.326067 -0.949888 -0.457753 10 1 0 -0.309396 -1.781239 -0.723089 11 1 0 2.119256 -2.111376 -0.467084 12 7 0 3.890116 -0.268095 0.234019 13 1 0 4.456962 0.556093 0.115521 14 1 0 4.272854 -1.055061 -0.264989 15 1 0 2.580108 2.025663 0.516076 16 1 0 0.136909 2.342654 0.253129 17 8 0 -2.256137 -1.127890 0.871908 18 1 0 -4.005608 1.309687 0.263540 19 1 0 -4.001526 0.392418 -1.235394 20 1 0 -4.622586 -0.361553 0.261699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950208 0.5742393 0.5203020 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7669288449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000003 0.000008 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(RM062X) = -515.463400236 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0055 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 -0.000015462 -0.000010847 0.000005098 2 6 -0.000007618 -0.000008071 0.000004879 3 8 -0.000009260 -0.000002942 0.000000595 4 6 -0.000002789 -0.000002521 0.000000582 5 6 0.000000017 0.000003287 -0.000007766 6 6 0.000004171 0.000007846 -0.000007654 7 6 0.000008847 0.000004161 0.000000844 8 6 0.000011368 0.000003151 0.000003898 9 6 0.000002688 0.000000318 0.000000850 10 1 0.000004040 -0.000001954 0.000009305 11 1 0.000013922 0.000003746 0.000005897 12 7 0.000018282 0.000011419 -0.000006500 13 1 0.000015620 0.000011236 -0.000008205 14 1 0.000017564 0.000011943 -0.000001125 15 1 0.000004407 0.000008486 -0.000011942 16 1 -0.000005774 0.000002240 -0.000009396 17 8 -0.000006401 -0.000007880 0.000008394 18 1 -0.000018719 -0.000011499 0.000000084 19 1 -0.000017377 -0.000009956 0.000003648 20 1 -0.000017526 -0.000012162 0.000008514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018719 RMS 0.000008955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002978 RMS 0.000000933 Search for a local minimum. Step number 19 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 5.66D-08 DEPred=-3.03D-09 R=-1.86D+01 Trust test=-1.86D+01 RLast= 3.78D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00018 0.00241 0.00506 0.00937 0.01973 Eigenvalues --- 0.02036 0.02092 0.02111 0.02118 0.02133 Eigenvalues --- 0.02143 0.02180 0.02362 0.02386 0.04699 Eigenvalues --- 0.05965 0.06945 0.13270 0.14724 0.15628 Eigenvalues --- 0.15943 0.15949 0.15995 0.16001 0.16024 Eigenvalues --- 0.16344 0.18475 0.21342 0.21808 0.21984 Eigenvalues --- 0.23468 0.24159 0.24954 0.30459 0.31446 Eigenvalues --- 0.32145 0.32392 0.33022 0.33112 0.33332 Eigenvalues --- 0.33361 0.34150 0.37802 0.41013 0.41790 Eigenvalues --- 0.42704 0.44422 0.44520 0.45691 0.45984 Eigenvalues --- 0.46160 0.46909 0.53391 0.97152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.05896126D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.44105 0.59613 0.01844 -0.03028 -0.02535 Iteration 1 RMS(Cart)= 0.00017752 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83561 0.00000 0.00000 0.00000 0.00000 2.83561 R2 2.05861 0.00000 0.00000 0.00000 -0.00001 2.05860 R3 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05671 R4 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R5 2.56384 0.00000 -0.00001 0.00001 -0.00001 2.56383 R6 2.25804 0.00000 0.00000 -0.00001 0.00000 2.25804 R7 2.63237 0.00000 0.00000 -0.00002 -0.00002 2.63235 R8 2.61177 0.00000 0.00000 0.00001 0.00000 2.61178 R9 2.61630 0.00000 0.00000 0.00000 -0.00001 2.61630 R10 2.61626 0.00000 0.00000 0.00001 0.00001 2.61627 R11 2.04340 0.00000 0.00000 -0.00001 -0.00001 2.04339 R12 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R13 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R14 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R15 2.63698 0.00000 0.00001 -0.00001 -0.00001 2.63697 R16 2.61467 0.00000 0.00000 0.00001 0.00001 2.61468 R17 2.04606 0.00000 0.00000 0.00000 0.00000 2.04605 R18 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.03999 R19 1.90351 0.00000 0.00000 0.00000 0.00000 1.90351 R20 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A1 1.90572 0.00000 0.00001 0.00000 0.00001 1.90573 A2 1.91803 0.00000 0.00000 0.00002 0.00001 1.91804 A3 1.90831 0.00000 0.00000 -0.00001 -0.00001 1.90830 A4 1.87795 0.00000 -0.00001 0.00000 -0.00001 1.87794 A5 1.92118 0.00000 0.00001 -0.00001 -0.00001 1.92118 A6 1.93234 0.00000 -0.00001 0.00000 0.00000 1.93234 A7 1.91932 0.00000 0.00001 0.00000 0.00001 1.91933 A8 2.19567 0.00000 0.00000 0.00001 0.00001 2.19568 A9 2.16818 0.00000 0.00000 -0.00001 -0.00002 2.16816 A10 2.08843 0.00000 -0.00001 0.00002 0.00000 2.08843 A11 2.04367 0.00000 0.00001 -0.00001 0.00000 2.04368 A12 2.13584 0.00000 -0.00001 0.00001 -0.00001 2.13583 A13 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A15 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 A16 2.10964 0.00000 0.00000 -0.00001 -0.00001 2.10963 A17 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A18 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A19 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A20 2.06825 0.00000 0.00000 -0.00001 -0.00001 2.06825 A21 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A22 2.10561 0.00000 0.00000 0.00001 0.00001 2.10562 A23 2.11321 0.00000 0.00000 0.00001 0.00000 2.11321 A24 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A25 2.08665 0.00000 0.00000 -0.00001 -0.00001 2.08664 A26 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A27 2.09686 0.00000 0.00000 0.00001 0.00001 2.09687 A28 2.10171 0.00000 0.00000 -0.00001 -0.00001 2.10170 A29 1.99947 0.00000 -0.00001 0.00002 0.00000 1.99947 A30 1.99883 0.00000 -0.00001 0.00001 0.00000 1.99882 A31 1.94670 0.00000 -0.00001 0.00001 0.00000 1.94670 D1 -1.13353 0.00000 0.00031 -0.00003 0.00028 -1.13325 D2 2.00196 0.00000 0.00032 -0.00004 0.00028 2.00224 D3 0.92249 0.00000 0.00031 -0.00002 0.00029 0.92277 D4 -2.22520 0.00000 0.00031 -0.00003 0.00028 -2.22492 D5 3.04678 0.00000 0.00029 -0.00001 0.00029 3.04706 D6 -0.10091 0.00000 0.00030 -0.00002 0.00028 -0.10063 D7 3.10487 0.00000 0.00005 0.00005 0.00009 3.10496 D8 -0.03074 0.00000 0.00004 0.00006 0.00010 -0.03065 D9 -2.27034 0.00000 0.00015 0.00000 0.00015 -2.27020 D10 0.93843 0.00000 0.00014 0.00001 0.00015 0.93858 D11 -3.07644 0.00000 0.00000 0.00001 0.00000 -3.07644 D12 0.05610 0.00000 0.00000 0.00004 0.00004 0.05615 D13 -0.00065 0.00000 0.00001 -0.00001 0.00000 -0.00065 D14 3.13190 0.00000 0.00001 0.00003 0.00004 3.13194 D15 3.07697 0.00000 0.00000 -0.00004 -0.00003 3.07694 D16 -0.07594 0.00000 0.00000 -0.00002 -0.00002 -0.07596 D17 0.00474 0.00000 0.00000 -0.00002 -0.00003 0.00471 D18 3.13502 0.00000 -0.00001 -0.00001 -0.00002 3.13500 D19 -0.00260 0.00000 0.00000 0.00002 0.00002 -0.00258 D20 -3.13819 0.00000 0.00000 0.00003 0.00003 -3.13816 D21 -3.13499 0.00000 -0.00001 -0.00001 -0.00002 -3.13501 D22 0.01261 0.00000 0.00000 -0.00001 -0.00001 0.01260 D23 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00168 D24 -3.09044 0.00000 0.00000 0.00003 0.00003 -3.09041 D25 3.13729 0.00000 -0.00001 -0.00001 -0.00002 3.13727 D26 0.04515 0.00000 0.00000 0.00002 0.00002 0.04517 D27 0.00246 0.00000 0.00000 -0.00002 -0.00002 0.00245 D28 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13253 D29 3.09468 0.00000 0.00000 -0.00006 -0.00006 3.09462 D30 -0.04032 0.00000 0.00000 -0.00004 -0.00004 -0.04036 D31 -0.45840 0.00000 0.00002 -0.00010 -0.00008 -0.45848 D32 -2.73964 0.00000 0.00007 -0.00014 -0.00008 -2.73972 D33 2.73370 0.00000 0.00003 -0.00007 -0.00004 2.73366 D34 0.45246 0.00000 0.00007 -0.00011 -0.00003 0.45243 D35 -0.00567 0.00000 0.00000 0.00004 0.00004 -0.00564 D36 -3.13592 0.00000 0.00000 0.00002 0.00003 -3.13589 D37 3.12931 0.00000 0.00000 0.00002 0.00002 3.12933 D38 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.610388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3845 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3954 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3836 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0827 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0795 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0073 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0074 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.1898 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8949 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.3379 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.5985 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.0756 -DE/DX = 0.0 ! ! A6 A(19,1,20) 110.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9689 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.8028 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.2273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6581 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.0938 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.3744 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.419 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9997 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.1248 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.8734 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.564 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.8175 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6177 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.5022 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.7938 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6425 -DE/DX = 0.0 ! ! A23 A(7,8,9) 121.0778 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.3648 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.5563 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.4365 -DE/DX = 0.0 ! ! A27 A(4,9,10) 120.1411 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4192 -DE/DX = 0.0 ! ! A29 A(7,12,13) 114.5609 -DE/DX = 0.0 ! ! A30 A(7,12,14) 114.5243 -DE/DX = 0.0 ! ! A31 A(13,12,14) 111.5379 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -64.9466 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 114.7041 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 52.8545 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -127.4948 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 174.5675 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -5.7818 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.8958 -DE/DX = 0.0 ! ! D8 D(17,2,3,4) -1.7615 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -130.0811 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 53.7682 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.2673 -DE/DX = 0.0 ! ! D12 D(3,4,5,16) 3.2144 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -0.0372 -DE/DX = 0.0 ! ! D14 D(9,4,5,16) 179.4445 -DE/DX = 0.0 ! ! D15 D(3,4,9,8) 176.2975 -DE/DX = 0.0 ! ! D16 D(3,4,9,10) -4.351 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 0.2716 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.6232 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -0.1492 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) -179.8048 -DE/DX = 0.0 ! ! D21 D(16,5,6,7) -179.6217 -DE/DX = 0.0 ! ! D22 D(16,5,6,15) 0.7227 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0972 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) -177.0693 -DE/DX = 0.0 ! ! D25 D(15,6,7,8) 179.7535 -DE/DX = 0.0 ! ! D26 D(15,6,7,12) 2.5869 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 0.1412 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) -179.4811 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 177.3122 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -2.31 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) -26.2646 -DE/DX = 0.0 ! ! D32 D(6,7,12,14) -156.9699 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) 156.6296 -DE/DX = 0.0 ! ! D34 D(8,7,12,14) 25.9243 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.325 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.6747 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.2965 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.0532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050185 0.056603 0.000350 2 6 0 -0.012590 -0.025770 1.497313 3 8 0 1.241082 -0.104192 2.010014 4 6 0 1.419753 -0.144942 3.390896 5 6 0 2.335152 0.737007 3.933472 6 6 0 2.617078 0.695680 5.288299 7 6 0 1.982185 -0.228665 6.116655 8 6 0 1.060609 -1.109215 5.548512 9 6 0 0.780226 -1.073782 4.194057 10 1 0 0.061506 -1.756499 3.766621 11 1 0 0.553114 -1.827196 6.180374 12 7 0 2.216997 -0.234760 7.492172 13 1 0 3.112609 0.136340 7.765682 14 1 0 2.027334 -1.114492 7.944845 15 1 0 3.332222 1.389955 5.710717 16 1 0 2.829099 1.447795 3.285358 17 8 0 -1.009095 -0.017979 2.156639 18 1 0 0.536733 0.987980 -0.286924 19 1 0 0.650594 -0.762576 -0.390800 20 1 0 -0.955566 0.022000 -0.403682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341546 1.356726 0.000000 4 C 3.662259 2.377281 1.392990 0.000000 5 C 4.599290 3.468226 2.367339 1.382092 0.000000 6 C 5.912677 4.669820 3.644216 2.395906 1.384466 7 C 6.420529 5.035734 4.174833 2.784439 2.413172 8 C 5.758662 4.328721 3.682881 2.390422 2.764300 9 C 4.404305 2.999886 2.433627 1.384488 2.400970 10 H 4.179983 2.854938 2.684621 2.140823 3.378591 11 H 6.480303 5.049378 4.564422 3.370791 3.846995 12 N 7.804316 6.399458 5.569875 4.179010 3.690886 13 H 8.347764 7.006111 6.057077 4.699322 3.956144 14 H 8.270161 6.849618 6.071335 4.695490 4.428760 15 H 6.719962 5.562807 4.505613 3.375650 2.139881 16 H 4.522063 3.666564 2.560657 2.129367 1.081321 17 O 2.403584 1.194904 2.256597 2.727419 3.861493 18 H 1.089367 2.124370 2.639105 3.948367 4.594457 19 H 1.088367 2.132526 2.558526 3.908235 4.877070 20 H 1.084423 2.122561 3.266055 4.479825 5.490989 6 7 8 9 10 6 C 0.000000 7 C 1.394158 0.000000 8 C 2.397489 1.395513 0.000000 9 C 2.775317 2.419776 1.383626 0.000000 10 H 3.854819 3.397932 2.142970 1.079519 0.000000 11 H 3.379445 2.145135 1.082727 2.136508 2.464321 12 N 2.425456 1.395428 2.424813 3.694026 4.565255 13 H 2.587632 2.032332 3.267713 4.434063 5.374435 14 H 3.268296 2.031995 2.583988 3.952891 4.661996 15 H 1.082537 2.146466 3.381181 3.857842 4.937334 16 H 2.149977 3.397650 3.845481 3.373717 4.261301 17 O 4.844144 4.967280 4.120592 2.909890 2.600131 18 H 5.957884 6.676480 6.222941 4.938557 4.918256 19 H 6.184313 6.663721 5.963531 4.597235 4.314981 20 H 6.753981 7.155977 6.385391 5.035168 4.646388 11 12 13 14 15 11 H 0.000000 12 N 2.650504 0.000000 13 H 3.594397 1.007295 0.000000 14 H 2.407203 1.007379 1.665684 0.000000 15 H 4.277158 2.656503 2.417160 3.600877 0.000000 16 H 4.928163 4.571974 4.676921 5.377635 2.477669 17 O 4.680193 6.238796 6.962300 6.627636 5.784530 18 H 7.053470 8.051877 8.497346 8.625793 6.629332 19 H 6.657571 8.054406 8.567250 8.455899 7.003787 20 H 7.003244 8.513259 9.126972 8.937964 7.592253 16 17 18 19 20 16 H 0.000000 17 O 4.260779 0.000000 18 H 4.269376 3.061461 0.000000 19 H 4.811004 3.130246 1.757328 0.000000 20 H 5.474084 2.561192 1.781490 1.787589 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882801 0.312090 -0.156508 2 6 0 -2.508598 -0.194672 0.169654 3 8 0 -1.573868 0.570862 -0.447554 4 6 0 -0.221644 0.303893 -0.245968 5 6 0 0.585590 1.370562 0.101551 6 6 0 1.951007 1.188837 0.240684 7 6 0 2.523711 -0.065682 0.036063 8 6 0 1.690378 -1.129207 -0.313119 9 6 0 0.326067 -0.949888 -0.457753 10 1 0 -0.309396 -1.781239 -0.723089 11 1 0 2.119256 -2.111376 -0.467084 12 7 0 3.890116 -0.268095 0.234019 13 1 0 4.456962 0.556093 0.115521 14 1 0 4.272854 -1.055061 -0.264989 15 1 0 2.580108 2.025663 0.516076 16 1 0 0.136909 2.342654 0.253129 17 8 0 -2.256137 -1.127890 0.871908 18 1 0 -4.005608 1.309687 0.263540 19 1 0 -4.001526 0.392418 -1.235394 20 1 0 -4.622586 -0.361553 0.261699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950208 0.5742393 0.5203020 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67409 -19.61372 -14.75089 -10.67556 -10.59423 Alpha occ. eigenvalues -- -10.58331 -10.54752 -10.54408 -10.54345 -10.53982 Alpha occ. eigenvalues -- -10.53937 -1.24043 -1.15103 -1.03185 -0.95104 Alpha occ. eigenvalues -- -0.86809 -0.85078 -0.81650 -0.72398 -0.70710 Alpha occ. eigenvalues -- -0.65101 -0.59973 -0.59351 -0.57733 -0.56925 Alpha occ. eigenvalues -- -0.55192 -0.51626 -0.50624 -0.49098 -0.48672 Alpha occ. eigenvalues -- -0.48432 -0.46707 -0.45486 -0.43689 -0.41988 Alpha occ. eigenvalues -- -0.39438 -0.36988 -0.35607 -0.31141 -0.25831 Alpha virt. eigenvalues -- 0.02192 0.03485 0.06035 0.06809 0.07393 Alpha virt. eigenvalues -- 0.09227 0.09494 0.12446 0.13587 0.14448 Alpha virt. eigenvalues -- 0.15116 0.16982 0.19420 0.20145 0.20703 Alpha virt. eigenvalues -- 0.22196 0.25483 0.26006 0.28646 0.29271 Alpha virt. eigenvalues -- 0.30132 0.31407 0.31997 0.32426 0.34097 Alpha virt. eigenvalues -- 0.34486 0.35547 0.35884 0.37521 0.38542 Alpha virt. eigenvalues -- 0.39447 0.41340 0.41996 0.42617 0.43203 Alpha virt. eigenvalues -- 0.43928 0.44687 0.45061 0.46149 0.46727 Alpha virt. eigenvalues -- 0.47996 0.48084 0.48756 0.48858 0.49829 Alpha virt. eigenvalues -- 0.50549 0.51201 0.51388 0.52610 0.53205 Alpha virt. eigenvalues -- 0.53658 0.54759 0.56228 0.57105 0.59144 Alpha virt. eigenvalues -- 0.59398 0.60905 0.62667 0.65178 0.66300 Alpha virt. eigenvalues -- 0.67623 0.67799 0.69690 0.70869 0.72289 Alpha virt. eigenvalues -- 0.72899 0.74499 0.76463 0.76994 0.78127 Alpha virt. eigenvalues -- 0.78440 0.80755 0.82080 0.82968 0.83649 Alpha virt. eigenvalues -- 0.84573 0.86024 0.86679 0.88681 0.90235 Alpha virt. eigenvalues -- 0.90958 0.92403 0.92755 0.93776 0.96041 Alpha virt. eigenvalues -- 0.97416 0.98694 1.00410 1.01730 1.03217 Alpha virt. eigenvalues -- 1.03699 1.05241 1.06365 1.07079 1.08939 Alpha virt. eigenvalues -- 1.09274 1.10388 1.11076 1.12527 1.13390 Alpha virt. eigenvalues -- 1.13817 1.14204 1.17377 1.17589 1.20141 Alpha virt. eigenvalues -- 1.22874 1.24151 1.25036 1.26524 1.28709 Alpha virt. eigenvalues -- 1.28834 1.29418 1.30297 1.31667 1.33425 Alpha virt. eigenvalues -- 1.34796 1.35491 1.35937 1.36671 1.37825 Alpha virt. eigenvalues -- 1.38187 1.39802 1.40992 1.41842 1.43406 Alpha virt. eigenvalues -- 1.46076 1.46970 1.51806 1.52310 1.52612 Alpha virt. eigenvalues -- 1.53937 1.55972 1.56660 1.57825 1.60724 Alpha virt. eigenvalues -- 1.65795 1.66711 1.68671 1.71092 1.72481 Alpha virt. eigenvalues -- 1.74027 1.75282 1.77811 1.78368 1.80711 Alpha virt. eigenvalues -- 1.81655 1.92326 1.94609 1.98380 2.00753 Alpha virt. eigenvalues -- 2.04220 2.06045 2.08001 2.08912 2.09293 Alpha virt. eigenvalues -- 2.11784 2.16228 2.16603 2.18229 2.22344 Alpha virt. eigenvalues -- 2.22831 2.25236 2.26443 2.27034 2.28579 Alpha virt. eigenvalues -- 2.31033 2.33567 2.35561 2.36677 2.40117 Alpha virt. eigenvalues -- 2.43318 2.44547 2.45644 2.45916 2.48613 Alpha virt. eigenvalues -- 2.49763 2.51792 2.52207 2.55090 2.55852 Alpha virt. eigenvalues -- 2.56410 2.57709 2.60201 2.61039 2.64560 Alpha virt. eigenvalues -- 2.65654 2.66643 2.68174 2.69869 2.70928 Alpha virt. eigenvalues -- 2.73239 2.73677 2.76369 2.76673 2.77172 Alpha virt. eigenvalues -- 2.79766 2.80518 2.81654 2.82502 2.82723 Alpha virt. eigenvalues -- 2.84690 2.85995 2.88619 2.91306 2.92575 Alpha virt. eigenvalues -- 2.95105 2.95524 2.96475 2.97801 2.98516 Alpha virt. eigenvalues -- 2.98879 3.00311 3.01029 3.02204 3.03354 Alpha virt. eigenvalues -- 3.03564 3.04688 3.05723 3.06937 3.07618 Alpha virt. eigenvalues -- 3.07967 3.09360 3.10200 3.10316 3.10632 Alpha virt. eigenvalues -- 3.12145 3.12572 3.15119 3.15548 3.16420 Alpha virt. eigenvalues -- 3.17631 3.19192 3.19982 3.21878 3.25571 Alpha virt. eigenvalues -- 3.25740 3.28043 3.28285 3.29675 3.30331 Alpha virt. eigenvalues -- 3.31109 3.32081 3.33322 3.34652 3.35426 Alpha virt. eigenvalues -- 3.36116 3.36986 3.38514 3.39634 3.41261 Alpha virt. eigenvalues -- 3.41433 3.42112 3.42483 3.43226 3.45505 Alpha virt. eigenvalues -- 3.47046 3.50348 3.50867 3.52877 3.53142 Alpha virt. eigenvalues -- 3.55480 3.57448 3.58191 3.60561 3.63210 Alpha virt. eigenvalues -- 3.67047 3.67274 3.67724 3.69017 3.71256 Alpha virt. eigenvalues -- 3.73111 3.74107 3.74697 3.75235 3.76794 Alpha virt. eigenvalues -- 3.77200 3.77598 3.78626 3.80121 3.82375 Alpha virt. eigenvalues -- 3.82551 3.84000 3.85001 3.85582 3.86405 Alpha virt. eigenvalues -- 3.87864 3.90248 3.93858 3.94155 3.94526 Alpha virt. eigenvalues -- 3.95609 3.97772 3.97906 3.98339 4.00337 Alpha virt. eigenvalues -- 4.01717 4.02524 4.05361 4.06063 4.07970 Alpha virt. eigenvalues -- 4.09327 4.11041 4.12955 4.14190 4.15498 Alpha virt. eigenvalues -- 4.17494 4.18707 4.20906 4.21781 4.23412 Alpha virt. eigenvalues -- 4.23675 4.24207 4.26519 4.28141 4.29935 Alpha virt. eigenvalues -- 4.31491 4.32274 4.32716 4.34377 4.36346 Alpha virt. eigenvalues -- 4.36887 4.40478 4.42167 4.43669 4.45397 Alpha virt. eigenvalues -- 4.47274 4.51811 4.53499 4.63172 4.63797 Alpha virt. eigenvalues -- 4.66017 4.66607 4.68592 4.71915 4.73219 Alpha virt. eigenvalues -- 4.74573 4.75004 4.78627 4.82817 4.84883 Alpha virt. eigenvalues -- 4.86379 4.89124 4.90876 4.93838 4.95263 Alpha virt. eigenvalues -- 4.99411 5.01061 5.02046 5.02885 5.04840 Alpha virt. eigenvalues -- 5.09862 5.11471 5.12988 5.13654 5.14673 Alpha virt. eigenvalues -- 5.17099 5.19454 5.20338 5.22077 5.27583 Alpha virt. eigenvalues -- 5.28177 5.31440 5.33895 5.35318 5.40003 Alpha virt. eigenvalues -- 5.41999 5.47979 5.48719 5.52623 5.55107 Alpha virt. eigenvalues -- 5.58161 5.60534 5.66562 5.68482 5.71722 Alpha virt. eigenvalues -- 5.72519 5.75709 5.76268 5.84389 5.86641 Alpha virt. eigenvalues -- 5.95321 5.97118 6.02784 6.06898 6.11936 Alpha virt. eigenvalues -- 6.15364 6.22590 6.25515 6.30374 6.33446 Alpha virt. eigenvalues -- 6.36919 6.41274 6.45637 6.52864 6.65330 Alpha virt. eigenvalues -- 6.67901 6.71313 6.82420 6.85317 6.90993 Alpha virt. eigenvalues -- 6.98844 7.04583 7.12289 7.30120 7.39929 Alpha virt. eigenvalues -- 8.52754 9.35561 11.66170 12.21020 12.77090 Alpha virt. eigenvalues -- 12.84195 13.37527 13.46487 13.54558 13.76840 Alpha virt. eigenvalues -- 15.54035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993206 0.335516 -0.074027 -0.000320 -0.000478 0.000062 2 C 0.335516 4.426938 0.346508 -0.058446 -0.004315 0.000397 3 O -0.074027 0.346508 7.845539 0.307504 -0.046903 0.008642 4 C -0.000320 -0.058446 0.307504 4.949518 0.454874 -0.068546 5 C -0.000478 -0.004315 -0.046903 0.454874 4.963881 0.468843 6 C 0.000062 0.000397 0.008642 -0.068546 0.468843 5.046439 7 C -0.000014 -0.000053 -0.000653 -0.046489 -0.052974 0.448523 8 C -0.000057 0.000824 0.008768 -0.031950 -0.041673 -0.033980 9 C 0.000652 -0.001777 -0.056164 0.435881 -0.023897 -0.027698 10 H -0.000159 0.002917 -0.005616 -0.053818 0.007884 -0.001231 11 H 0.000000 -0.000018 -0.000100 0.005394 0.000053 0.005022 12 N 0.000000 0.000000 0.000000 0.001507 0.001970 -0.069807 13 H 0.000000 0.000000 0.000000 0.000063 0.000593 -0.004544 14 H 0.000000 0.000000 0.000000 0.000130 -0.000766 0.004719 15 H -0.000001 0.000004 -0.000134 0.007757 -0.031807 0.421230 16 H -0.000089 -0.001093 0.004415 -0.074570 0.431809 -0.042647 17 O -0.076454 0.754933 -0.095655 -0.010391 0.000027 0.000265 18 H 0.380920 -0.023352 0.001544 0.000089 0.000054 -0.000005 19 H 0.378960 -0.029272 0.004373 0.000639 0.000060 -0.000005 20 H 0.402298 -0.046732 0.004927 0.000139 0.000067 -0.000003 7 8 9 10 11 12 1 C -0.000014 -0.000057 0.000652 -0.000159 0.000000 0.000000 2 C -0.000053 0.000824 -0.001777 0.002917 -0.000018 0.000000 3 O -0.000653 0.008768 -0.056164 -0.005616 -0.000100 0.000000 4 C -0.046489 -0.031950 0.435881 -0.053818 0.005394 0.001507 5 C -0.052974 -0.041673 -0.023897 0.007884 0.000053 0.001970 6 C 0.448523 -0.033980 -0.027698 -0.001231 0.005022 -0.069807 7 C 4.886007 0.447762 -0.055506 0.007679 -0.064333 0.349953 8 C 0.447762 5.048442 0.444942 -0.042217 0.419853 -0.071356 9 C -0.055506 0.444942 5.002567 0.423001 -0.026283 0.002195 10 H 0.007679 -0.042217 0.423001 0.543793 -0.009095 -0.000134 11 H -0.064333 0.419853 -0.026283 -0.009095 0.577461 -0.005709 12 N 0.349953 -0.071356 0.002195 -0.000134 -0.005709 6.440446 13 H -0.044002 0.004566 -0.000755 0.000025 -0.000277 0.388628 14 H -0.044053 -0.004305 0.000503 -0.000038 0.002920 0.388999 15 H -0.064580 0.006668 -0.001504 0.000035 -0.000361 -0.005720 16 H 0.009475 -0.002827 0.011165 -0.000180 0.000068 -0.000179 17 O -0.000139 -0.001342 0.001124 0.002846 -0.000048 0.000000 18 H 0.000001 -0.000006 0.000022 0.000048 0.000000 0.000000 19 H -0.000001 0.000016 -0.000106 -0.000159 0.000000 0.000000 20 H 0.000001 -0.000012 -0.000013 0.000091 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000001 -0.000089 -0.076454 0.380920 2 C 0.000000 0.000000 0.000004 -0.001093 0.754933 -0.023352 3 O 0.000000 0.000000 -0.000134 0.004415 -0.095655 0.001544 4 C 0.000063 0.000130 0.007757 -0.074570 -0.010391 0.000089 5 C 0.000593 -0.000766 -0.031807 0.431809 0.000027 0.000054 6 C -0.004544 0.004719 0.421230 -0.042647 0.000265 -0.000005 7 C -0.044002 -0.044053 -0.064580 0.009475 -0.000139 0.000001 8 C 0.004566 -0.004305 0.006668 -0.002827 -0.001342 -0.000006 9 C -0.000755 0.000503 -0.001504 0.011165 0.001124 0.000022 10 H 0.000025 -0.000038 0.000035 -0.000180 0.002846 0.000048 11 H -0.000277 0.002920 -0.000361 0.000068 -0.000048 0.000000 12 N 0.388628 0.388999 -0.005720 -0.000179 0.000000 0.000000 13 H 0.517219 -0.047081 0.002871 -0.000039 0.000000 0.000000 14 H -0.047081 0.515894 -0.000306 0.000023 0.000000 0.000000 15 H 0.002871 -0.000306 0.580013 -0.010334 0.000000 0.000000 16 H -0.000039 0.000023 -0.010334 0.560799 -0.000005 0.000121 17 O 0.000000 0.000000 0.000000 -0.000005 7.726353 0.000640 18 H 0.000000 0.000000 0.000000 0.000121 0.000640 0.568724 19 H 0.000000 0.000000 0.000000 -0.000007 0.001378 -0.033805 20 H 0.000000 0.000000 0.000000 0.000023 0.006060 -0.024879 19 20 1 C 0.378960 0.402298 2 C -0.029272 -0.046732 3 O 0.004373 0.004927 4 C 0.000639 0.000139 5 C 0.000060 0.000067 6 C -0.000005 -0.000003 7 C -0.000001 0.000001 8 C 0.000016 -0.000012 9 C -0.000106 -0.000013 10 H -0.000159 0.000091 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000007 0.000023 17 O 0.001378 0.006060 18 H -0.033805 -0.024879 19 H 0.575690 -0.025800 20 H -0.025800 0.552510 Mulliken charges: 1 1 C -0.340014 2 C 0.297021 3 O -0.252966 4 C 0.181038 5 C -0.127301 6 C -0.155675 7 C 0.223396 8 C -0.152119 9 C -0.128349 10 H 0.124328 11 H 0.095452 12 N -0.420793 13 H 0.182732 14 H 0.183360 15 H 0.096167 16 H 0.114072 17 O -0.309593 18 H 0.129882 19 H 0.128039 20 H 0.131322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049229 2 C 0.297021 3 O -0.252966 4 C 0.181038 5 C -0.013229 6 C -0.059507 7 C 0.223396 8 C -0.056667 9 C -0.004021 12 N -0.054700 17 O -0.309593 Electronic spatial extent (au): = 2133.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2142 Y= 1.3832 Z= -1.8615 Tot= 2.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9250 YY= -60.8696 ZZ= -69.3126 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7774 YY= -2.1672 ZZ= -10.6102 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2711 YYY= 0.9578 ZZZ= -0.4513 XYY= 12.2790 XXY= 11.2545 XXZ= -21.4117 XZZ= -9.5701 YZZ= 0.7337 YYZ= -1.8798 XYZ= -0.4068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1854.9516 YYYY= -357.3361 ZZZZ= -134.1833 XXXY= -9.4601 XXXZ= -56.2355 YYYX= -12.4429 YYYZ= 11.9111 ZZZX= 0.6609 ZZZY= -3.4426 XXYY= -413.2448 XXZZ= -432.5449 YYZZ= -91.4053 XXYZ= 33.7437 YYXZ= 1.4846 ZZXY= -2.7266 N-N= 5.797669288449D+02 E-N=-2.362015494075D+03 KE= 5.126279787905D+02 B after Tr= 0.026381 0.064754 0.002516 Rot= 0.999989 -0.002881 0.000954 -0.003527 Ang= -0.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 N,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,12,B13,7,A12,8,D11,0 H,6,B14,7,A13,8,D12,0 H,5,B15,4,A14,9,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50054078 B2=1.3567265 B3=1.3929895 B4=1.38209165 B5=1.38446617 B6=1.39415792 B7=1.39551333 B8=1.38448802 B9=1.07951907 B10=1.0827266 B11=1.39542797 B12=1.00729509 B13=1.00737899 B14=1.08253729 B15=1.08132055 B16=1.19490359 B17=1.08936694 B18=1.08836711 B19=1.08442341 A1=109.96891591 A2=119.6581106 A3=117.09384798 A4=119.9997317 A5=120.56395042 A6=118.50217933 A7=120.41898903 A8=120.14111988 A9=119.55633587 A10=120.6425338 A11=114.56094098 A12=114.52425871 A13=119.61770862 A14=119.12483507 A15=124.22732775 A16=109.18975426 A17=109.89489478 A18=109.33785072 D1=177.89583783 D2=-130.08113314 D3=-176.26729374 D4=-0.14919139 D5=0.09722953 D6=-0.03717199 D7=179.62317703 D8=179.29654071 D9=177.31221601 D10=156.62955311 D11=25.9243107 D12=179.75349883 D13=179.44451899 D14=-1.76150983 D15=-64.94659608 D16=52.85452097 D17=174.5675236 1\1\GINC-COMPUTE-0-12\FOpt\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\6. Ester product (C8H9O2N)\\0,1\C,0.0440386196,0.0430457459,0.001705487\C,-0.0187361542 ,-0.0393267712,1.4986679905\O,1.23493631,-0.1177491795,2.0113687485\C, 1.4136070946,-0.1584987822,3.3922510667\C,2.3290057377,0.7234504543,3. 9348265965\C,2.6109315066,0.6821230289,5.2896536966\C,1.9760393027,-0. 242221997,6.1180101908\C,1.0544632922,-1.1227722842,5.5498673365\C,0.7 740798939,-1.0873393281,4.1954118753\H,0.0553596877,-1.770055671,3.767 9764028\H,0.546968316,-1.8407530925,6.181729105\N,2.2108513465,-0.2483 171291,7.4935265924\H,3.1064630264,0.1227830442,7.7670366851\H,2.02118 7507,-1.1280483621,7.9461997794\H,3.3260758766,1.3763983148,5.71207215 23\H,2.8229532426,1.4342376968,3.2867127945\O,-1.0152413702,-0.0315356 95,2.1579943457\H,0.5305866627,0.9744235223,-0.2855692322\H,0.64444739 92,-0.7761328362,-0.3894450223\H,-0.9617123569,0.0084435951,-0.4023264 396\\Version=EM64L-G09RevD.01\State=1-A\HF=-515.4634002\RMSD=5.366e-09 \RMSF=8.955e-06\Dipole=0.982004,-0.2863362,0.1201679\Quadrupole=-6.438 4714,-1.760098,8.1985695,3.176262,4.5725683,-3.5846901\PG=C01 [X(C8H9N 1O2)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 10 hours 39 minutes 20.0 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 13:18:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.chk" -------------------------- 6. Ester product (C8H9O2N) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0501847699,0.0566026006,0.0003503952 C,0,-0.0125900039,-0.0257699165,1.4973128988 O,0,1.2410824603,-0.1041923248,2.0100136568 C,0,1.4197532449,-0.1449419276,3.3908959749 C,0,2.335151888,0.737007309,3.9334715048 C,0,2.6170776569,0.6956798836,5.2882986048 C,0,1.982185453,-0.2286651424,6.1166550991 C,0,1.0606094425,-1.1092154295,5.5485122448 C,0,0.7802260442,-1.0737824735,4.1940567836 H,0,0.0615058379,-1.7564988163,3.766621311 H,0,0.5531144663,-1.8271962378,6.1803740132 N,0,2.2169974968,-0.2347602744,7.4921715006 H,0,3.1126091767,0.1363398989,7.7656815933 H,0,2.0273336573,-1.1144915074,7.9448446877 H,0,3.3322220269,1.3899551695,5.7107170605 H,0,2.8290993929,1.4477945514,3.2853577027 O,0,-1.0090952199,-0.0179788404,2.1566392539 H,0,0.536732813,0.987980377,-0.286924324 H,0,0.6505935495,-0.7625759815,-0.3908001141 H,0,-0.9555662066,0.0220004498,-0.4036815314 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3567 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1949 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3821 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3845 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3845 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0813 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3942 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3955 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.3954 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3836 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0795 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0073 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0074 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.1898 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.8949 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.3379 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.5985 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.0756 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 110.7151 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9689 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 125.8028 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 124.2273 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.6581 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.0938 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.3744 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.419 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9997 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 119.1248 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.8734 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.564 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.8175 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.6177 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.5022 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 120.7938 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.6425 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 121.0778 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.3648 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.5563 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.4365 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 120.1411 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.4192 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 114.5609 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 114.5243 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 111.5379 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -64.9466 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 114.7041 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 52.8545 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -127.4948 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 174.5675 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -5.7818 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.8958 calculate D2E/DX2 analytically ! ! D8 D(17,2,3,4) -1.7615 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -130.0811 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 53.7682 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -176.2673 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,16) 3.2144 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -0.0372 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,16) 179.4445 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,8) 176.2975 calculate D2E/DX2 analytically ! ! D16 D(3,4,9,10) -4.351 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 0.2716 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) 179.6232 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -0.1492 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,15) -179.8048 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,7) -179.6217 calculate D2E/DX2 analytically ! ! D22 D(16,5,6,15) 0.7227 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.0972 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) -177.0693 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,8) 179.7535 calculate D2E/DX2 analytically ! ! D26 D(15,6,7,12) 2.5869 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 0.1412 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) -179.4811 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,9) 177.3122 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,11) -2.31 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,13) -26.2646 calculate D2E/DX2 analytically ! ! D32 D(6,7,12,14) -156.9699 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,13) 156.6296 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,14) 25.9243 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.325 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) -179.6747 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.2965 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) -0.0532 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050185 0.056603 0.000350 2 6 0 -0.012590 -0.025770 1.497313 3 8 0 1.241082 -0.104192 2.010014 4 6 0 1.419753 -0.144942 3.390896 5 6 0 2.335152 0.737007 3.933472 6 6 0 2.617078 0.695680 5.288299 7 6 0 1.982185 -0.228665 6.116655 8 6 0 1.060609 -1.109215 5.548512 9 6 0 0.780226 -1.073782 4.194057 10 1 0 0.061506 -1.756499 3.766621 11 1 0 0.553114 -1.827196 6.180374 12 7 0 2.216997 -0.234760 7.492172 13 1 0 3.112609 0.136340 7.765682 14 1 0 2.027334 -1.114492 7.944845 15 1 0 3.332222 1.389955 5.710717 16 1 0 2.829099 1.447795 3.285358 17 8 0 -1.009095 -0.017979 2.156639 18 1 0 0.536733 0.987980 -0.286924 19 1 0 0.650594 -0.762576 -0.390800 20 1 0 -0.955566 0.022000 -0.403682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341546 1.356726 0.000000 4 C 3.662259 2.377281 1.392990 0.000000 5 C 4.599290 3.468226 2.367339 1.382092 0.000000 6 C 5.912677 4.669820 3.644216 2.395906 1.384466 7 C 6.420529 5.035734 4.174833 2.784439 2.413172 8 C 5.758662 4.328721 3.682881 2.390422 2.764300 9 C 4.404305 2.999886 2.433627 1.384488 2.400970 10 H 4.179983 2.854938 2.684621 2.140823 3.378591 11 H 6.480303 5.049378 4.564422 3.370791 3.846995 12 N 7.804316 6.399458 5.569875 4.179010 3.690886 13 H 8.347764 7.006111 6.057077 4.699322 3.956144 14 H 8.270161 6.849618 6.071335 4.695490 4.428760 15 H 6.719962 5.562807 4.505613 3.375650 2.139881 16 H 4.522063 3.666564 2.560657 2.129367 1.081321 17 O 2.403584 1.194904 2.256597 2.727419 3.861493 18 H 1.089367 2.124370 2.639105 3.948367 4.594457 19 H 1.088367 2.132526 2.558526 3.908235 4.877070 20 H 1.084423 2.122561 3.266055 4.479825 5.490989 6 7 8 9 10 6 C 0.000000 7 C 1.394158 0.000000 8 C 2.397489 1.395513 0.000000 9 C 2.775317 2.419776 1.383626 0.000000 10 H 3.854819 3.397932 2.142970 1.079519 0.000000 11 H 3.379445 2.145135 1.082727 2.136508 2.464321 12 N 2.425456 1.395428 2.424813 3.694026 4.565255 13 H 2.587632 2.032332 3.267713 4.434063 5.374435 14 H 3.268296 2.031995 2.583988 3.952891 4.661996 15 H 1.082537 2.146466 3.381181 3.857842 4.937334 16 H 2.149977 3.397650 3.845481 3.373717 4.261301 17 O 4.844144 4.967280 4.120592 2.909890 2.600131 18 H 5.957884 6.676480 6.222941 4.938557 4.918256 19 H 6.184313 6.663721 5.963531 4.597235 4.314981 20 H 6.753981 7.155977 6.385391 5.035168 4.646388 11 12 13 14 15 11 H 0.000000 12 N 2.650504 0.000000 13 H 3.594397 1.007295 0.000000 14 H 2.407203 1.007379 1.665684 0.000000 15 H 4.277158 2.656503 2.417160 3.600877 0.000000 16 H 4.928163 4.571974 4.676921 5.377635 2.477669 17 O 4.680193 6.238796 6.962300 6.627636 5.784530 18 H 7.053470 8.051877 8.497346 8.625793 6.629332 19 H 6.657571 8.054406 8.567250 8.455899 7.003787 20 H 7.003244 8.513259 9.126972 8.937964 7.592253 16 17 18 19 20 16 H 0.000000 17 O 4.260779 0.000000 18 H 4.269376 3.061461 0.000000 19 H 4.811004 3.130246 1.757328 0.000000 20 H 5.474084 2.561192 1.781490 1.787589 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882801 0.312090 -0.156508 2 6 0 -2.508598 -0.194672 0.169654 3 8 0 -1.573868 0.570862 -0.447554 4 6 0 -0.221644 0.303893 -0.245968 5 6 0 0.585590 1.370562 0.101551 6 6 0 1.951007 1.188837 0.240684 7 6 0 2.523711 -0.065682 0.036063 8 6 0 1.690378 -1.129207 -0.313119 9 6 0 0.326067 -0.949888 -0.457753 10 1 0 -0.309396 -1.781239 -0.723089 11 1 0 2.119256 -2.111376 -0.467084 12 7 0 3.890116 -0.268095 0.234019 13 1 0 4.456962 0.556093 0.115521 14 1 0 4.272854 -1.055061 -0.264989 15 1 0 2.580108 2.025663 0.516076 16 1 0 0.136909 2.342654 0.253129 17 8 0 -2.256137 -1.127890 0.871908 18 1 0 -4.005608 1.309687 0.263540 19 1 0 -4.001526 0.392418 -1.235394 20 1 0 -4.622586 -0.361553 0.261699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950208 0.5742393 0.5203020 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7669288449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-5066/567374/Gau-14144.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(RM062X) = -515.463400236 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 456 NBasis= 456 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 456 NOA= 40 NOB= 40 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.25282717D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 2.64D-14 1.59D-09 XBig12= 8.56D+01 5.47D+00. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 1 Test12= 2.64D-14 1.59D-09 XBig12= 1.06D+01 6.63D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 2 Test12= 2.64D-14 1.59D-09 XBig12= 2.23D-01 6.89D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 3 Test12= 2.64D-14 1.59D-09 XBig12= 3.27D-03 6.84D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 4 Test12= 2.64D-14 1.59D-09 XBig12= 3.33D-05 8.21D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 5 Test12= 2.64D-14 1.59D-09 XBig12= 1.90D-07 3.51D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 50 vectors produced by pass 6 Test12= 2.64D-14 1.59D-09 XBig12= 8.69D-10 2.45D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 7 Test12= 2.64D-14 1.59D-09 XBig12= 3.61D-12 1.37D-07. 3 vectors produced by pass 8 Test12= 2.64D-14 1.59D-09 XBig12= 1.71D-14 1.07D-08. 1 vectors produced by pass 9 Test12= 2.64D-14 1.59D-09 XBig12= 6.17D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 63 vectors. Isotropic polarizability for W= 0.000000 103.14 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67409 -19.61372 -14.75089 -10.67556 -10.59423 Alpha occ. eigenvalues -- -10.58331 -10.54752 -10.54408 -10.54345 -10.53982 Alpha occ. eigenvalues -- -10.53937 -1.24043 -1.15103 -1.03185 -0.95104 Alpha occ. eigenvalues -- -0.86809 -0.85078 -0.81650 -0.72398 -0.70710 Alpha occ. eigenvalues -- -0.65101 -0.59973 -0.59351 -0.57733 -0.56925 Alpha occ. eigenvalues -- -0.55192 -0.51626 -0.50624 -0.49098 -0.48672 Alpha occ. eigenvalues -- -0.48432 -0.46707 -0.45486 -0.43689 -0.41988 Alpha occ. eigenvalues -- -0.39438 -0.36988 -0.35607 -0.31141 -0.25831 Alpha virt. eigenvalues -- 0.02192 0.03485 0.06035 0.06809 0.07393 Alpha virt. eigenvalues -- 0.09227 0.09494 0.12446 0.13587 0.14448 Alpha virt. eigenvalues -- 0.15116 0.16982 0.19420 0.20145 0.20703 Alpha virt. eigenvalues -- 0.22196 0.25483 0.26006 0.28646 0.29271 Alpha virt. eigenvalues -- 0.30132 0.31407 0.31997 0.32426 0.34097 Alpha virt. eigenvalues -- 0.34486 0.35547 0.35884 0.37521 0.38542 Alpha virt. eigenvalues -- 0.39447 0.41340 0.41996 0.42617 0.43203 Alpha virt. eigenvalues -- 0.43928 0.44687 0.45061 0.46149 0.46727 Alpha virt. eigenvalues -- 0.47996 0.48084 0.48756 0.48858 0.49829 Alpha virt. eigenvalues -- 0.50549 0.51201 0.51388 0.52610 0.53205 Alpha virt. eigenvalues -- 0.53658 0.54759 0.56228 0.57105 0.59144 Alpha virt. eigenvalues -- 0.59398 0.60905 0.62667 0.65178 0.66300 Alpha virt. eigenvalues -- 0.67623 0.67799 0.69690 0.70869 0.72289 Alpha virt. eigenvalues -- 0.72899 0.74499 0.76463 0.76994 0.78127 Alpha virt. eigenvalues -- 0.78440 0.80755 0.82080 0.82968 0.83649 Alpha virt. eigenvalues -- 0.84573 0.86024 0.86679 0.88681 0.90235 Alpha virt. eigenvalues -- 0.90958 0.92403 0.92755 0.93776 0.96041 Alpha virt. eigenvalues -- 0.97416 0.98694 1.00410 1.01730 1.03217 Alpha virt. eigenvalues -- 1.03699 1.05241 1.06365 1.07079 1.08939 Alpha virt. eigenvalues -- 1.09274 1.10388 1.11076 1.12527 1.13390 Alpha virt. eigenvalues -- 1.13817 1.14204 1.17377 1.17589 1.20141 Alpha virt. eigenvalues -- 1.22874 1.24151 1.25036 1.26524 1.28709 Alpha virt. eigenvalues -- 1.28834 1.29418 1.30297 1.31667 1.33425 Alpha virt. eigenvalues -- 1.34796 1.35491 1.35937 1.36671 1.37825 Alpha virt. eigenvalues -- 1.38187 1.39802 1.40992 1.41842 1.43406 Alpha virt. eigenvalues -- 1.46076 1.46970 1.51806 1.52310 1.52612 Alpha virt. eigenvalues -- 1.53937 1.55972 1.56660 1.57825 1.60724 Alpha virt. eigenvalues -- 1.65795 1.66711 1.68671 1.71092 1.72481 Alpha virt. eigenvalues -- 1.74027 1.75282 1.77811 1.78368 1.80711 Alpha virt. eigenvalues -- 1.81655 1.92326 1.94609 1.98380 2.00753 Alpha virt. eigenvalues -- 2.04220 2.06045 2.08001 2.08912 2.09293 Alpha virt. eigenvalues -- 2.11784 2.16228 2.16603 2.18229 2.22344 Alpha virt. eigenvalues -- 2.22831 2.25236 2.26443 2.27034 2.28579 Alpha virt. eigenvalues -- 2.31033 2.33567 2.35561 2.36677 2.40117 Alpha virt. eigenvalues -- 2.43318 2.44547 2.45644 2.45916 2.48613 Alpha virt. eigenvalues -- 2.49763 2.51792 2.52207 2.55090 2.55852 Alpha virt. eigenvalues -- 2.56410 2.57709 2.60201 2.61039 2.64560 Alpha virt. eigenvalues -- 2.65654 2.66643 2.68174 2.69869 2.70928 Alpha virt. eigenvalues -- 2.73239 2.73677 2.76369 2.76673 2.77172 Alpha virt. eigenvalues -- 2.79766 2.80518 2.81654 2.82502 2.82723 Alpha virt. eigenvalues -- 2.84690 2.85995 2.88619 2.91306 2.92575 Alpha virt. eigenvalues -- 2.95105 2.95524 2.96475 2.97801 2.98516 Alpha virt. eigenvalues -- 2.98879 3.00311 3.01029 3.02204 3.03354 Alpha virt. eigenvalues -- 3.03564 3.04688 3.05723 3.06937 3.07618 Alpha virt. eigenvalues -- 3.07967 3.09360 3.10200 3.10316 3.10632 Alpha virt. eigenvalues -- 3.12145 3.12572 3.15119 3.15548 3.16420 Alpha virt. eigenvalues -- 3.17631 3.19192 3.19982 3.21878 3.25571 Alpha virt. eigenvalues -- 3.25740 3.28043 3.28285 3.29675 3.30331 Alpha virt. eigenvalues -- 3.31109 3.32081 3.33322 3.34652 3.35426 Alpha virt. eigenvalues -- 3.36116 3.36986 3.38514 3.39634 3.41261 Alpha virt. eigenvalues -- 3.41433 3.42112 3.42483 3.43226 3.45505 Alpha virt. eigenvalues -- 3.47046 3.50348 3.50867 3.52877 3.53142 Alpha virt. eigenvalues -- 3.55480 3.57448 3.58191 3.60561 3.63210 Alpha virt. eigenvalues -- 3.67047 3.67274 3.67724 3.69017 3.71256 Alpha virt. eigenvalues -- 3.73111 3.74107 3.74697 3.75235 3.76794 Alpha virt. eigenvalues -- 3.77200 3.77598 3.78626 3.80121 3.82375 Alpha virt. eigenvalues -- 3.82551 3.84000 3.85001 3.85582 3.86405 Alpha virt. eigenvalues -- 3.87864 3.90248 3.93858 3.94155 3.94526 Alpha virt. eigenvalues -- 3.95609 3.97772 3.97906 3.98339 4.00337 Alpha virt. eigenvalues -- 4.01717 4.02524 4.05361 4.06063 4.07970 Alpha virt. eigenvalues -- 4.09327 4.11041 4.12955 4.14190 4.15498 Alpha virt. eigenvalues -- 4.17494 4.18707 4.20906 4.21781 4.23412 Alpha virt. eigenvalues -- 4.23675 4.24207 4.26519 4.28141 4.29935 Alpha virt. eigenvalues -- 4.31491 4.32274 4.32716 4.34377 4.36346 Alpha virt. eigenvalues -- 4.36887 4.40478 4.42167 4.43669 4.45397 Alpha virt. eigenvalues -- 4.47274 4.51811 4.53499 4.63172 4.63797 Alpha virt. eigenvalues -- 4.66017 4.66607 4.68592 4.71915 4.73219 Alpha virt. eigenvalues -- 4.74573 4.75004 4.78627 4.82817 4.84883 Alpha virt. eigenvalues -- 4.86379 4.89124 4.90876 4.93838 4.95263 Alpha virt. eigenvalues -- 4.99411 5.01061 5.02046 5.02885 5.04840 Alpha virt. eigenvalues -- 5.09862 5.11471 5.12988 5.13654 5.14673 Alpha virt. eigenvalues -- 5.17099 5.19454 5.20338 5.22077 5.27583 Alpha virt. eigenvalues -- 5.28177 5.31440 5.33895 5.35318 5.40003 Alpha virt. eigenvalues -- 5.41999 5.47979 5.48719 5.52623 5.55107 Alpha virt. eigenvalues -- 5.58161 5.60534 5.66562 5.68482 5.71722 Alpha virt. eigenvalues -- 5.72519 5.75709 5.76268 5.84389 5.86641 Alpha virt. eigenvalues -- 5.95321 5.97118 6.02784 6.06898 6.11936 Alpha virt. eigenvalues -- 6.15364 6.22590 6.25515 6.30374 6.33446 Alpha virt. eigenvalues -- 6.36919 6.41274 6.45637 6.52864 6.65330 Alpha virt. eigenvalues -- 6.67901 6.71313 6.82420 6.85317 6.90993 Alpha virt. eigenvalues -- 6.98844 7.04583 7.12289 7.30120 7.39929 Alpha virt. eigenvalues -- 8.52754 9.35561 11.66170 12.21020 12.77090 Alpha virt. eigenvalues -- 12.84195 13.37527 13.46487 13.54558 13.76840 Alpha virt. eigenvalues -- 15.54035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993206 0.335516 -0.074027 -0.000320 -0.000478 0.000062 2 C 0.335516 4.426938 0.346509 -0.058446 -0.004315 0.000397 3 O -0.074027 0.346509 7.845538 0.307504 -0.046903 0.008642 4 C -0.000320 -0.058446 0.307504 4.949518 0.454874 -0.068546 5 C -0.000478 -0.004315 -0.046903 0.454874 4.963880 0.468843 6 C 0.000062 0.000397 0.008642 -0.068546 0.468843 5.046438 7 C -0.000014 -0.000053 -0.000653 -0.046489 -0.052974 0.448523 8 C -0.000057 0.000824 0.008768 -0.031950 -0.041672 -0.033980 9 C 0.000652 -0.001777 -0.056164 0.435880 -0.023897 -0.027698 10 H -0.000159 0.002917 -0.005616 -0.053818 0.007884 -0.001231 11 H 0.000000 -0.000018 -0.000100 0.005394 0.000053 0.005022 12 N 0.000000 0.000000 0.000000 0.001507 0.001970 -0.069807 13 H 0.000000 0.000000 0.000000 0.000063 0.000593 -0.004544 14 H 0.000000 0.000000 0.000000 0.000130 -0.000766 0.004719 15 H -0.000001 0.000004 -0.000134 0.007757 -0.031807 0.421230 16 H -0.000089 -0.001093 0.004415 -0.074570 0.431809 -0.042647 17 O -0.076454 0.754933 -0.095655 -0.010391 0.000027 0.000265 18 H 0.380920 -0.023352 0.001544 0.000089 0.000054 -0.000005 19 H 0.378960 -0.029272 0.004373 0.000639 0.000060 -0.000005 20 H 0.402298 -0.046732 0.004927 0.000139 0.000067 -0.000003 7 8 9 10 11 12 1 C -0.000014 -0.000057 0.000652 -0.000159 0.000000 0.000000 2 C -0.000053 0.000824 -0.001777 0.002917 -0.000018 0.000000 3 O -0.000653 0.008768 -0.056164 -0.005616 -0.000100 0.000000 4 C -0.046489 -0.031950 0.435880 -0.053818 0.005394 0.001507 5 C -0.052974 -0.041672 -0.023897 0.007884 0.000053 0.001970 6 C 0.448523 -0.033980 -0.027698 -0.001231 0.005022 -0.069807 7 C 4.886007 0.447762 -0.055506 0.007679 -0.064333 0.349953 8 C 0.447762 5.048443 0.444942 -0.042217 0.419853 -0.071356 9 C -0.055506 0.444942 5.002569 0.423001 -0.026283 0.002195 10 H 0.007679 -0.042217 0.423001 0.543793 -0.009095 -0.000134 11 H -0.064333 0.419853 -0.026283 -0.009095 0.577461 -0.005709 12 N 0.349953 -0.071356 0.002195 -0.000134 -0.005709 6.440446 13 H -0.044002 0.004566 -0.000755 0.000025 -0.000277 0.388628 14 H -0.044053 -0.004305 0.000503 -0.000038 0.002920 0.388999 15 H -0.064580 0.006668 -0.001504 0.000035 -0.000361 -0.005720 16 H 0.009475 -0.002827 0.011165 -0.000180 0.000068 -0.000179 17 O -0.000139 -0.001342 0.001124 0.002846 -0.000048 0.000000 18 H 0.000001 -0.000006 0.000022 0.000048 0.000000 0.000000 19 H -0.000001 0.000016 -0.000106 -0.000159 0.000000 0.000000 20 H 0.000001 -0.000012 -0.000013 0.000091 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000001 -0.000089 -0.076454 0.380920 2 C 0.000000 0.000000 0.000004 -0.001093 0.754933 -0.023352 3 O 0.000000 0.000000 -0.000134 0.004415 -0.095655 0.001544 4 C 0.000063 0.000130 0.007757 -0.074570 -0.010391 0.000089 5 C 0.000593 -0.000766 -0.031807 0.431809 0.000027 0.000054 6 C -0.004544 0.004719 0.421230 -0.042647 0.000265 -0.000005 7 C -0.044002 -0.044053 -0.064580 0.009475 -0.000139 0.000001 8 C 0.004566 -0.004305 0.006668 -0.002827 -0.001342 -0.000006 9 C -0.000755 0.000503 -0.001504 0.011165 0.001124 0.000022 10 H 0.000025 -0.000038 0.000035 -0.000180 0.002846 0.000048 11 H -0.000277 0.002920 -0.000361 0.000068 -0.000048 0.000000 12 N 0.388628 0.388999 -0.005720 -0.000179 0.000000 0.000000 13 H 0.517219 -0.047081 0.002871 -0.000039 0.000000 0.000000 14 H -0.047081 0.515894 -0.000306 0.000023 0.000000 0.000000 15 H 0.002871 -0.000306 0.580013 -0.010334 0.000000 0.000000 16 H -0.000039 0.000023 -0.010334 0.560799 -0.000005 0.000121 17 O 0.000000 0.000000 0.000000 -0.000005 7.726354 0.000640 18 H 0.000000 0.000000 0.000000 0.000121 0.000640 0.568724 19 H 0.000000 0.000000 0.000000 -0.000007 0.001378 -0.033805 20 H 0.000000 0.000000 0.000000 0.000023 0.006060 -0.024879 19 20 1 C 0.378960 0.402298 2 C -0.029272 -0.046732 3 O 0.004373 0.004927 4 C 0.000639 0.000139 5 C 0.000060 0.000067 6 C -0.000005 -0.000003 7 C -0.000001 0.000001 8 C 0.000016 -0.000012 9 C -0.000106 -0.000013 10 H -0.000159 0.000091 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000007 0.000023 17 O 0.001378 0.006060 18 H -0.033805 -0.024879 19 H 0.575690 -0.025800 20 H -0.025800 0.552510 Mulliken charges: 1 1 C -0.340014 2 C 0.297021 3 O -0.252966 4 C 0.181037 5 C -0.127300 6 C -0.155674 7 C 0.223396 8 C -0.152120 9 C -0.128351 10 H 0.124328 11 H 0.095452 12 N -0.420792 13 H 0.182732 14 H 0.183360 15 H 0.096167 16 H 0.114071 17 O -0.309593 18 H 0.129882 19 H 0.128039 20 H 0.131322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049229 2 C 0.297021 3 O -0.252966 4 C 0.181037 5 C -0.013228 6 C -0.059507 7 C 0.223396 8 C -0.056668 9 C -0.004022 12 N -0.054700 17 O -0.309593 APT charges: 1 1 C -0.106375 2 C 1.293241 3 O -1.039038 4 C 0.385053 5 C 0.007544 6 C -0.146754 7 C 0.505374 8 C -0.134905 9 C 0.008183 10 H 0.071099 11 H 0.032108 12 N -0.703857 13 H 0.186908 14 H 0.186348 15 H 0.032130 16 H 0.061971 17 O -0.728714 18 H 0.034591 19 H 0.033477 20 H 0.021614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016693 2 C 1.293241 3 O -1.039038 4 C 0.385053 5 C 0.069515 6 C -0.114624 7 C 0.505374 8 C -0.102796 9 C 0.079282 12 N -0.330600 17 O -0.728714 Electronic spatial extent (au): = 2133.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2142 Y= 1.3832 Z= -1.8615 Tot= 2.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9250 YY= -60.8696 ZZ= -69.3126 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7774 YY= -2.1672 ZZ= -10.6102 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2711 YYY= 0.9578 ZZZ= -0.4513 XYY= 12.2790 XXY= 11.2545 XXZ= -21.4117 XZZ= -9.5701 YZZ= 0.7337 YYZ= -1.8798 XYZ= -0.4068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1854.9516 YYYY= -357.3361 ZZZZ= -134.1833 XXXY= -9.4603 XXXZ= -56.2355 YYYX= -12.4429 YYYZ= 11.9111 ZZZX= 0.6609 ZZZY= -3.4426 XXYY= -413.2448 XXZZ= -432.5449 YYZZ= -91.4053 XXYZ= 33.7437 YYXZ= 1.4846 ZZXY= -2.7266 N-N= 5.797669288449D+02 E-N=-2.362015491105D+03 KE= 5.126279768348D+02 Exact polarizability: 146.431 -2.477 100.070 4.388 4.449 62.910 Approx polarizability: 157.718 -3.101 139.997 7.207 4.838 87.840 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 --- -7.8148 -4.7646 -0.0012 -0.0010 -0.0004 16.9255 Low frequencies --- 42.6279 73.6146 108.9811 Diagonal vibrational polarizability: 42.1747782 21.4852316 38.9032416 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 -- 42.4106 73.3741 108.9325 Red. masses -- 6.0782 3.5862 4.7103 Frc consts -- 0.0064 0.0114 0.0329 IR Inten -- 0.4504 4.3518 2.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.02 0.01 0.14 0.28 0.01 0.23 -0.02 2 6 -0.04 -0.04 -0.05 0.02 -0.01 0.00 -0.06 0.02 -0.02 3 8 0.01 0.07 0.18 -0.01 -0.05 -0.11 0.03 -0.16 -0.09 4 6 0.01 0.02 0.12 0.00 -0.03 -0.13 0.01 -0.15 0.04 5 6 0.06 0.05 -0.09 -0.03 -0.01 -0.12 -0.06 -0.12 0.11 6 6 0.06 0.06 -0.16 -0.04 0.01 -0.04 -0.05 -0.02 0.10 7 6 0.03 0.02 -0.02 -0.02 0.01 0.05 0.04 0.04 -0.01 8 6 -0.01 -0.02 0.19 0.02 0.00 0.00 0.11 -0.02 0.01 9 6 -0.02 -0.02 0.26 0.02 -0.03 -0.08 0.09 -0.12 0.04 10 1 -0.04 -0.05 0.42 0.05 -0.04 -0.10 0.14 -0.15 0.01 11 1 -0.04 -0.04 0.29 0.04 0.00 0.05 0.18 0.02 -0.03 12 7 0.04 0.03 -0.10 -0.03 0.02 0.18 0.08 0.17 -0.15 13 1 0.05 0.00 -0.26 -0.03 0.02 0.21 -0.02 0.24 -0.15 14 1 -0.01 -0.05 -0.01 0.02 0.01 0.24 0.12 0.24 -0.23 15 1 0.09 0.09 -0.32 -0.07 0.03 -0.02 -0.11 0.01 0.12 16 1 0.08 0.08 -0.20 -0.06 -0.01 -0.17 -0.13 -0.15 0.14 17 8 -0.12 -0.24 -0.29 0.06 -0.07 -0.10 -0.19 0.04 0.05 18 1 0.07 0.06 0.13 0.14 0.06 0.51 0.14 0.20 0.10 19 1 0.00 0.24 0.02 -0.14 0.38 0.32 0.06 0.38 -0.01 20 1 -0.05 0.10 -0.07 0.02 0.11 0.25 -0.10 0.29 -0.12 4 5 6 A A A Frequencies -- 132.5230 197.5142 279.2431 Red. masses -- 1.0635 5.3925 1.0379 Frc consts -- 0.0110 0.1239 0.0477 IR Inten -- 0.0995 4.9007 19.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.01 0.05 -0.10 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.08 -0.03 0.10 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.00 -0.04 0.22 0.00 0.01 0.01 4 6 0.00 -0.01 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.04 0.00 -0.10 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.05 0.04 -0.18 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.06 0.03 -0.09 0.00 -0.01 0.00 8 6 0.01 0.00 -0.01 0.09 0.05 -0.23 -0.01 -0.01 0.02 9 6 0.01 0.00 -0.02 0.06 0.01 -0.13 0.00 0.00 0.00 10 1 0.01 0.00 -0.02 0.08 0.00 -0.15 -0.01 -0.01 0.02 11 1 0.01 0.01 -0.02 0.11 0.07 -0.30 -0.01 -0.02 0.08 12 7 0.00 0.01 0.01 0.01 0.00 0.24 0.00 -0.03 0.00 13 1 0.00 0.01 0.02 0.07 -0.02 0.38 -0.09 0.13 0.68 14 1 0.01 0.02 0.01 0.12 -0.03 0.37 0.14 0.40 -0.57 15 1 -0.01 0.00 0.02 0.04 0.06 -0.20 0.01 0.01 -0.09 16 1 -0.01 -0.01 0.01 0.03 -0.01 -0.09 0.00 0.00 -0.02 17 8 -0.01 -0.03 -0.03 -0.22 -0.06 0.12 0.00 0.00 0.00 18 1 0.20 0.27 -0.49 -0.04 0.03 -0.05 -0.01 0.00 0.00 19 1 -0.16 -0.53 0.00 0.19 0.13 -0.11 0.00 0.00 0.00 20 1 -0.01 0.33 0.47 -0.12 0.06 -0.27 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 320.4834 334.9959 381.1257 Red. masses -- 3.7059 4.7331 5.1113 Frc consts -- 0.2243 0.3130 0.4374 IR Inten -- 1.1959 1.5706 5.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.13 -0.11 -0.04 -0.03 0.00 -0.03 0.00 0.03 2 6 0.12 -0.07 0.06 0.02 0.14 0.00 0.02 0.04 -0.11 3 8 0.06 -0.03 0.07 0.02 0.19 0.12 0.03 -0.04 -0.12 4 6 0.00 -0.02 0.02 -0.02 -0.11 0.01 -0.02 -0.08 0.25 5 6 -0.07 0.02 0.01 -0.01 -0.14 0.00 -0.07 -0.04 0.20 6 6 -0.09 0.03 -0.02 -0.05 -0.14 -0.05 0.00 0.09 -0.15 7 6 -0.14 0.01 -0.02 -0.02 -0.11 -0.05 0.00 0.10 -0.20 8 6 -0.09 -0.03 -0.01 0.00 -0.14 -0.05 0.03 0.07 -0.16 9 6 -0.07 -0.04 -0.01 -0.04 -0.14 0.00 -0.01 -0.07 0.21 10 1 -0.12 0.00 0.00 -0.04 -0.15 0.04 0.00 -0.10 0.29 11 1 -0.05 -0.01 0.00 -0.01 -0.15 -0.07 0.09 0.10 -0.22 12 7 -0.16 0.04 -0.01 0.01 0.27 0.08 -0.08 -0.10 0.09 13 1 -0.17 0.04 -0.03 -0.24 0.42 -0.08 0.13 -0.21 0.34 14 1 -0.14 0.03 0.02 0.31 0.27 0.32 -0.07 -0.19 0.25 15 1 -0.06 0.01 -0.03 -0.03 -0.16 -0.03 -0.02 0.12 -0.22 16 1 -0.13 -0.01 0.00 -0.02 -0.15 0.02 -0.12 -0.08 0.23 17 8 0.13 -0.08 0.05 0.11 0.09 -0.09 0.10 0.09 -0.07 18 1 0.41 0.15 -0.13 -0.22 -0.05 -0.02 0.00 -0.01 0.06 19 1 0.51 0.18 -0.13 -0.05 -0.08 -0.01 -0.19 0.00 0.05 20 1 0.01 0.29 -0.28 0.07 -0.16 -0.01 0.06 -0.03 0.14 10 11 12 A A A Frequencies -- 429.3327 434.9484 507.9789 Red. masses -- 3.0904 3.5390 4.4375 Frc consts -- 0.3356 0.3945 0.6747 IR Inten -- 0.3597 2.1599 11.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 -0.10 0.07 2 6 -0.01 -0.02 -0.01 0.00 0.09 0.04 0.09 0.08 -0.07 3 8 0.00 -0.02 -0.03 0.01 0.10 0.12 0.21 -0.03 0.01 4 6 0.00 0.03 0.03 -0.01 -0.15 -0.07 0.18 -0.03 0.09 5 6 -0.01 -0.02 0.22 -0.09 -0.13 -0.01 0.07 0.09 -0.02 6 6 0.04 0.01 -0.22 -0.05 0.13 -0.01 0.02 0.08 0.02 7 6 0.00 -0.04 -0.02 0.00 0.14 0.07 -0.17 0.00 0.07 8 6 -0.04 -0.07 0.18 0.07 0.08 0.11 -0.01 -0.08 -0.02 9 6 0.01 0.08 -0.18 0.07 -0.13 -0.12 0.03 -0.06 -0.06 10 1 0.01 0.16 -0.43 0.22 -0.22 -0.18 -0.06 0.06 -0.21 11 1 -0.11 -0.13 0.36 0.21 0.12 0.24 0.12 0.00 -0.12 12 7 0.01 0.04 0.02 -0.02 -0.13 -0.05 -0.20 0.04 -0.04 13 1 -0.03 0.06 -0.09 0.19 -0.28 -0.06 -0.23 0.05 -0.07 14 1 0.07 -0.02 0.15 -0.30 -0.19 -0.18 -0.22 0.05 -0.07 15 1 0.10 0.04 -0.43 -0.18 0.24 -0.07 0.15 0.03 -0.10 16 1 0.01 -0.05 0.45 -0.27 -0.22 0.02 -0.03 0.07 -0.19 17 8 -0.02 -0.01 0.01 0.05 0.04 -0.05 -0.19 0.04 -0.02 18 1 0.04 0.00 0.01 -0.17 0.00 -0.05 -0.18 -0.15 0.12 19 1 -0.02 0.01 0.01 0.04 -0.05 -0.03 -0.27 -0.15 0.10 20 1 -0.01 0.02 0.02 0.02 -0.08 -0.06 0.33 -0.32 0.26 13 14 15 A A A Frequencies -- 531.2433 606.6517 614.8687 Red. masses -- 2.3098 2.5835 1.6012 Frc consts -- 0.3841 0.5602 0.3567 IR Inten -- 80.7608 28.3477 234.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.03 0.03 0.01 0.04 -0.01 0.02 2 6 -0.03 -0.02 -0.03 -0.01 0.17 0.24 0.02 0.05 0.06 3 8 -0.02 -0.02 0.00 -0.01 -0.08 -0.09 0.02 -0.01 -0.03 4 6 -0.06 -0.04 0.21 0.01 0.01 0.04 0.01 0.01 -0.04 5 6 -0.02 0.01 -0.05 -0.01 0.04 0.01 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.04 7 6 -0.01 -0.05 0.20 0.00 -0.02 0.02 -0.01 0.01 -0.04 8 6 0.01 0.02 -0.04 0.03 -0.04 0.00 -0.01 0.02 -0.04 9 6 0.00 0.03 -0.04 0.05 0.03 0.02 -0.03 -0.01 0.03 10 1 0.06 0.09 -0.38 0.02 0.08 -0.07 -0.06 -0.02 0.13 11 1 0.03 0.09 -0.41 0.02 -0.02 -0.09 -0.02 0.00 0.05 12 7 0.06 -0.01 0.01 -0.03 0.01 -0.05 0.07 -0.04 0.14 13 1 -0.07 0.05 -0.31 0.05 -0.02 0.22 -0.18 0.05 -0.63 14 1 -0.07 0.10 -0.28 0.05 -0.10 0.20 -0.15 0.26 -0.56 15 1 0.02 0.08 -0.40 0.02 -0.01 -0.08 -0.02 -0.02 0.05 16 1 0.05 0.09 -0.39 0.03 0.07 -0.07 -0.05 -0.02 0.14 17 8 0.08 0.03 -0.01 0.02 -0.07 -0.09 -0.04 -0.02 -0.02 18 1 0.06 0.03 0.00 -0.55 0.07 -0.25 -0.12 -0.01 -0.04 19 1 -0.04 0.06 -0.01 0.45 -0.24 -0.07 0.13 -0.09 0.00 20 1 -0.08 0.08 -0.01 -0.02 -0.16 -0.26 0.08 -0.09 -0.03 16 17 18 A A A Frequencies -- 650.4758 667.5818 738.6166 Red. masses -- 4.8980 4.4491 3.6779 Frc consts -- 1.2211 1.1682 1.1822 IR Inten -- 14.2149 21.6364 5.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 -0.04 0.24 -0.09 0.05 0.01 0.01 0.00 2 6 -0.06 -0.04 -0.04 0.11 0.05 -0.04 0.02 0.04 -0.01 3 8 0.00 -0.03 0.11 0.01 0.11 -0.02 0.05 -0.08 0.03 4 6 0.08 0.07 -0.01 -0.09 0.04 0.02 -0.04 -0.06 0.24 5 6 -0.13 0.20 0.00 -0.22 0.04 0.00 -0.02 0.03 -0.14 6 6 -0.16 -0.06 -0.02 -0.23 -0.12 -0.06 -0.05 -0.04 0.11 7 6 -0.06 -0.05 -0.08 0.07 -0.05 0.04 0.05 0.06 -0.25 8 6 0.21 -0.20 0.00 0.07 -0.03 0.00 -0.08 0.01 0.12 9 6 0.26 0.08 0.02 0.07 0.09 0.05 -0.05 0.04 -0.15 10 1 0.15 0.12 0.17 0.10 0.09 -0.04 -0.06 0.10 -0.29 11 1 0.19 -0.24 0.20 -0.03 -0.05 -0.17 -0.18 -0.08 0.48 12 7 -0.07 -0.06 0.03 0.11 -0.04 -0.04 0.07 -0.02 0.05 13 1 -0.11 -0.06 -0.25 0.24 -0.10 0.22 0.09 -0.03 -0.02 14 1 -0.20 0.04 -0.23 0.13 -0.17 0.18 0.11 0.03 -0.01 15 1 -0.06 -0.20 0.17 -0.29 -0.02 -0.20 -0.13 -0.09 0.47 16 1 -0.11 0.18 0.15 -0.16 0.08 -0.09 -0.02 0.06 -0.32 17 8 0.11 0.04 0.00 -0.16 0.01 0.00 0.01 0.03 -0.03 18 1 -0.02 0.05 0.01 0.17 -0.11 0.08 -0.07 -0.01 0.00 19 1 -0.23 0.12 -0.03 0.12 -0.10 0.07 -0.04 -0.03 0.00 20 1 -0.22 0.14 -0.02 0.39 -0.20 0.14 0.09 -0.06 0.03 19 20 21 A A A Frequencies -- 801.6972 844.7396 858.8825 Red. masses -- 4.0766 1.2596 2.4542 Frc consts -- 1.5437 0.5296 1.0667 IR Inten -- 5.0580 0.6382 27.4875 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.04 0.00 0.00 0.00 -0.05 0.00 0.00 2 6 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.02 3 8 -0.16 0.19 -0.13 -0.01 0.00 0.00 0.01 0.07 -0.03 4 6 -0.08 -0.01 0.11 0.00 0.00 0.01 0.06 0.01 -0.07 5 6 0.10 -0.08 -0.02 0.00 -0.01 0.06 -0.05 0.10 0.08 6 6 0.09 -0.02 0.06 -0.01 -0.02 0.07 -0.02 0.08 0.12 7 6 -0.03 0.04 -0.12 0.00 0.00 0.01 0.01 0.03 -0.12 8 6 0.13 -0.05 0.05 0.01 0.02 -0.09 -0.02 -0.12 0.05 9 6 0.14 0.01 0.01 0.01 0.02 -0.07 -0.06 -0.12 0.02 10 1 0.31 -0.03 -0.28 -0.07 -0.10 0.48 -0.12 0.03 -0.36 11 1 0.23 -0.01 0.09 -0.07 -0.12 0.55 0.10 -0.01 -0.38 12 7 -0.17 0.01 0.03 0.00 0.01 0.00 0.10 -0.02 0.04 13 1 -0.21 0.01 -0.18 0.00 0.00 -0.04 0.14 -0.04 0.02 14 1 -0.24 0.10 -0.17 -0.02 -0.02 0.03 0.12 -0.01 0.03 15 1 0.14 -0.06 0.06 0.07 0.11 -0.49 0.10 0.19 -0.49 16 1 0.24 0.02 -0.29 0.07 0.09 -0.38 -0.12 0.16 -0.43 17 8 -0.06 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.03 18 1 0.27 -0.02 -0.01 0.01 0.00 0.00 0.02 0.02 -0.02 19 1 0.30 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.01 20 1 -0.08 0.08 -0.06 0.01 0.00 0.00 -0.13 0.07 -0.04 22 23 24 A A A Frequencies -- 881.8088 951.6516 981.9136 Red. masses -- 2.9960 3.6839 1.6455 Frc consts -- 1.3726 1.9657 0.9348 IR Inten -- 37.6927 23.4274 6.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.17 0.05 -0.03 -0.05 0.00 0.00 2 6 -0.03 -0.01 0.01 0.09 -0.08 0.05 0.03 -0.02 0.01 3 8 -0.08 0.07 -0.07 0.18 0.17 -0.12 0.05 0.06 -0.06 4 6 0.01 -0.02 0.12 0.06 -0.01 0.04 0.02 -0.01 0.08 5 6 -0.02 0.14 -0.03 -0.03 -0.05 0.03 0.01 0.01 -0.09 6 6 0.05 0.16 -0.05 -0.08 -0.06 -0.10 -0.03 -0.04 0.05 7 6 -0.02 -0.02 0.12 0.00 -0.01 0.05 0.00 0.01 -0.02 8 6 0.02 -0.14 -0.11 -0.02 0.09 -0.07 -0.02 0.01 0.07 9 6 -0.05 -0.13 -0.09 -0.01 0.01 0.05 0.01 0.02 -0.10 10 1 -0.20 -0.13 0.23 0.05 0.08 -0.28 -0.08 -0.12 0.57 11 1 0.04 -0.21 0.38 -0.11 -0.03 0.45 0.05 0.11 -0.39 12 7 0.10 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 13 1 0.13 -0.01 0.08 0.03 -0.01 0.04 0.01 -0.01 0.00 14 1 0.11 -0.05 0.06 -0.02 -0.03 0.02 -0.01 0.00 -0.01 15 1 0.03 -0.01 0.54 -0.21 -0.13 0.38 0.00 0.06 -0.33 16 1 -0.21 0.02 0.29 -0.02 0.00 -0.32 -0.08 -0.13 0.52 17 8 -0.02 -0.01 0.01 -0.01 -0.14 0.11 -0.01 -0.04 0.03 18 1 0.14 0.00 -0.02 -0.18 0.06 -0.05 -0.02 0.02 -0.03 19 1 0.17 0.00 0.01 -0.18 0.07 -0.03 0.01 0.02 0.00 20 1 -0.08 0.06 -0.04 -0.29 0.13 -0.08 -0.13 0.06 -0.04 25 26 27 A A A Frequencies -- 990.2126 1030.8391 1040.7897 Red. masses -- 1.3339 2.0145 2.0786 Frc consts -- 0.7706 1.2612 1.3266 IR Inten -- 0.5076 18.8220 33.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.12 0.10 0.03 0.08 -0.06 2 6 0.00 0.00 0.00 -0.08 0.01 -0.01 0.04 -0.01 0.00 3 8 0.00 0.00 0.00 0.06 -0.01 0.01 -0.08 0.01 -0.01 4 6 0.00 0.00 -0.01 0.06 -0.01 -0.01 -0.01 0.00 0.01 5 6 -0.01 -0.02 0.10 0.00 0.09 0.02 0.00 0.15 0.03 6 6 0.01 0.01 -0.08 -0.04 -0.10 -0.03 -0.01 -0.11 -0.02 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.01 0.08 -0.02 0.12 0.02 0.01 0.11 0.02 9 6 0.01 0.01 -0.08 -0.02 -0.07 -0.01 -0.03 -0.15 -0.04 10 1 -0.06 -0.11 0.48 0.09 -0.14 -0.07 0.22 -0.33 -0.07 11 1 0.06 0.10 -0.42 0.10 0.16 0.07 0.26 0.21 0.09 12 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 13 1 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 0.01 14 1 0.01 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.01 15 1 -0.05 -0.11 0.43 0.09 -0.20 -0.03 0.23 -0.28 -0.05 16 1 0.08 0.13 -0.55 0.11 0.14 0.02 0.26 0.26 0.12 17 8 0.00 0.00 0.00 -0.02 0.07 -0.05 0.01 -0.04 0.03 18 1 0.00 0.00 0.00 0.40 0.02 -0.10 -0.26 -0.01 0.07 19 1 0.00 0.00 0.00 0.52 0.04 0.04 -0.32 -0.05 -0.03 20 1 0.00 0.00 0.00 -0.48 0.23 -0.18 0.35 -0.17 0.12 28 29 30 A A A Frequencies -- 1073.5558 1097.1454 1148.0966 Red. masses -- 1.8136 1.3902 1.1990 Frc consts -- 1.2315 0.9860 0.9312 IR Inten -- 6.2946 2.9342 11.4168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.12 0.16 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.05 -0.01 0.00 6 6 0.00 -0.01 0.00 0.03 0.07 0.02 -0.06 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 -0.01 0.07 0.01 0.06 0.00 0.01 9 6 0.00 0.00 0.00 0.05 0.03 0.01 -0.05 -0.01 -0.01 10 1 -0.02 0.01 0.00 0.29 -0.15 0.01 -0.30 0.18 0.00 11 1 0.01 0.01 0.00 -0.09 0.04 0.01 0.43 0.15 0.09 12 7 0.00 0.00 0.00 -0.01 -0.08 -0.02 -0.01 -0.05 -0.01 13 1 0.02 -0.01 0.00 -0.52 0.26 -0.13 -0.25 0.11 -0.07 14 1 -0.02 0.00 -0.01 0.56 0.05 0.20 0.27 0.02 0.10 15 1 0.00 -0.01 0.00 0.11 0.02 0.00 -0.44 0.30 0.01 16 1 0.02 0.00 0.01 -0.33 -0.08 -0.06 0.41 0.14 0.09 17 8 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.56 -0.18 0.27 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 -0.48 0.37 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 20 1 -0.06 0.23 0.29 0.00 0.01 0.01 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1193.8537 1258.1309 1271.6114 Red. masses -- 1.1307 2.8048 3.8753 Frc consts -- 0.9496 2.6158 3.6921 IR Inten -- 1.9062 70.8621 678.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.05 0.02 -0.02 -0.07 -0.05 0.05 2 6 0.02 0.00 0.00 -0.11 -0.01 0.01 0.39 0.10 -0.09 3 8 0.03 -0.01 0.00 -0.13 0.03 -0.02 -0.19 -0.06 0.05 4 6 -0.04 0.01 0.00 0.30 -0.04 0.03 0.06 0.02 0.02 5 6 0.02 0.02 0.01 0.05 0.02 0.01 -0.03 0.00 0.00 6 6 -0.02 0.04 0.01 -0.06 -0.06 -0.02 0.04 -0.03 0.00 7 6 0.01 0.00 0.00 0.07 -0.01 0.00 0.09 0.01 0.01 8 6 -0.04 -0.03 -0.01 -0.06 0.08 0.01 0.00 0.01 0.00 9 6 0.03 -0.03 0.00 0.06 -0.04 0.00 0.01 -0.04 0.00 10 1 0.45 -0.35 -0.01 -0.17 0.15 -0.01 -0.15 0.10 -0.04 11 1 -0.43 -0.19 -0.10 -0.55 -0.12 -0.09 -0.09 -0.03 -0.02 12 7 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 13 1 0.00 0.00 -0.01 -0.07 0.03 -0.01 -0.13 0.05 -0.05 14 1 -0.03 0.00 -0.02 -0.08 0.00 -0.02 -0.04 0.01 -0.02 15 1 -0.32 0.26 0.02 -0.49 0.25 0.00 -0.11 0.09 0.00 16 1 0.45 0.20 0.11 -0.22 -0.10 -0.06 -0.11 -0.03 -0.03 17 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.01 18 1 0.01 0.01 -0.02 0.03 -0.03 0.09 -0.13 0.10 -0.30 19 1 0.01 0.02 0.00 0.02 -0.09 -0.02 -0.10 0.27 0.05 20 1 -0.05 0.03 -0.02 0.22 -0.11 0.08 -0.55 0.30 -0.24 34 35 36 A A A Frequencies -- 1326.4473 1328.9696 1351.6199 Red. masses -- 2.6862 3.4626 2.0058 Frc consts -- 2.7847 3.6032 2.1590 IR Inten -- 12.9465 3.0671 11.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.05 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 3 8 0.07 -0.02 0.00 0.06 0.02 -0.01 0.02 0.01 0.00 4 6 -0.06 0.20 0.03 -0.12 -0.18 -0.05 -0.01 0.04 0.00 5 6 -0.07 0.02 0.00 -0.02 0.11 0.02 -0.14 -0.05 -0.03 6 6 0.14 -0.10 0.00 0.00 0.07 0.02 0.06 -0.03 0.00 7 6 0.19 0.03 0.02 0.25 -0.11 0.00 0.04 0.17 0.04 8 6 -0.02 -0.06 -0.02 0.19 0.05 0.04 -0.05 -0.02 -0.01 9 6 -0.04 -0.08 -0.02 -0.12 0.01 -0.01 0.11 -0.09 0.00 10 1 0.11 -0.22 -0.03 -0.43 0.22 0.00 -0.41 0.30 0.00 11 1 0.30 0.05 0.05 -0.51 -0.23 -0.13 -0.31 -0.12 -0.06 12 7 -0.10 0.01 0.00 -0.13 0.02 0.00 -0.01 -0.05 -0.01 13 1 -0.21 0.08 -0.05 -0.16 0.03 -0.01 -0.28 0.13 -0.08 14 1 -0.14 0.00 -0.02 -0.33 0.00 -0.10 0.27 0.02 0.11 15 1 -0.46 0.35 0.02 0.20 -0.05 0.01 0.26 -0.18 -0.01 16 1 -0.49 -0.15 -0.10 0.04 0.16 0.05 0.44 0.19 0.11 17 8 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.05 -0.01 0.05 0.01 -0.01 0.02 0.04 0.00 0.03 19 1 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.04 -0.03 -0.01 20 1 0.06 -0.04 0.03 0.02 -0.01 0.02 0.04 -0.03 0.02 37 38 39 A A A Frequencies -- 1408.7409 1477.7281 1483.7037 Red. masses -- 1.4339 1.0472 1.0507 Frc consts -- 1.6766 1.3473 1.3628 IR Inten -- 108.2312 14.6448 8.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.03 0.03 0.03 -0.03 0.01 0.03 0.04 2 6 -0.08 -0.02 0.02 0.03 0.00 0.00 0.00 0.01 0.02 3 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.56 -0.02 -0.25 -0.12 -0.26 0.60 0.41 0.11 -0.07 19 1 -0.52 0.23 0.12 0.00 -0.59 -0.06 -0.45 -0.29 0.06 20 1 -0.32 0.34 -0.18 -0.29 0.33 -0.07 -0.05 -0.33 -0.64 40 41 42 A A A Frequencies -- 1491.2254 1567.7602 1651.1562 Red. masses -- 3.2112 2.8263 1.1812 Frc consts -- 4.2073 4.0928 1.8974 IR Inten -- 0.7696 199.5968 68.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.16 0.04 0.18 -0.03 0.02 0.02 -0.01 0.00 5 6 0.16 -0.07 0.01 -0.12 -0.09 -0.04 -0.03 0.00 0.00 6 6 -0.19 0.00 -0.02 -0.07 0.10 0.01 0.02 -0.01 0.00 7 6 0.02 0.17 0.04 0.20 -0.02 0.02 0.01 0.00 0.02 8 6 0.18 -0.05 0.01 -0.11 -0.09 -0.03 0.02 0.00 0.00 9 6 -0.17 -0.03 -0.03 -0.09 0.12 0.02 -0.03 0.02 0.00 10 1 0.15 -0.29 -0.04 0.38 -0.21 0.01 0.03 -0.03 0.00 11 1 -0.34 -0.28 -0.11 0.45 0.11 0.08 -0.02 -0.02 0.00 12 7 -0.01 -0.06 -0.01 -0.04 0.00 0.00 -0.09 0.01 0.01 13 1 -0.24 0.10 -0.06 -0.15 0.08 -0.01 0.50 -0.42 -0.25 14 1 0.25 0.01 0.08 -0.15 -0.03 -0.03 0.60 0.37 -0.06 15 1 0.27 -0.37 -0.05 0.38 -0.21 0.00 -0.03 0.02 0.00 16 1 -0.20 -0.25 -0.09 0.40 0.11 0.08 0.03 0.02 0.01 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.07 0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.05 0.09 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1672.3120 1701.6871 1876.9803 Red. masses -- 6.8594 5.9411 11.8610 Frc consts -- 11.3024 10.1362 24.6201 IR Inten -- 2.2713 37.3798 239.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 -0.05 0.03 2 6 0.00 -0.01 0.01 -0.03 0.01 -0.01 -0.24 0.60 -0.45 3 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.03 -0.03 0.02 4 6 0.02 0.37 0.08 0.19 0.03 0.03 -0.04 0.04 -0.01 5 6 -0.09 -0.20 -0.06 -0.30 -0.08 -0.06 0.03 0.00 0.01 6 6 -0.12 0.24 0.04 0.26 -0.08 0.02 -0.01 0.01 0.00 7 6 0.01 -0.38 -0.08 -0.23 -0.02 -0.04 0.00 -0.01 0.00 8 6 0.06 0.18 0.05 0.31 0.06 0.06 0.00 0.00 0.00 9 6 0.11 -0.24 -0.04 -0.25 0.08 -0.02 0.01 -0.01 0.00 10 1 -0.29 0.04 -0.04 0.17 -0.24 -0.03 0.01 0.00 -0.04 11 1 -0.20 0.09 0.00 -0.29 -0.18 -0.08 0.00 0.00 0.00 12 7 -0.02 0.06 0.02 0.07 0.00 -0.01 0.00 0.00 0.00 13 1 0.31 -0.18 0.00 -0.12 0.14 0.15 0.00 0.00 0.00 14 1 -0.12 0.07 -0.11 -0.22 -0.17 0.05 0.00 0.00 -0.01 15 1 0.31 -0.06 0.03 -0.16 0.24 0.03 0.01 -0.01 0.00 16 1 0.24 -0.09 0.01 0.29 0.17 0.08 -0.03 -0.03 -0.02 17 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.12 -0.39 0.30 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.10 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 -0.13 0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.16 0.16 -0.10 46 47 48 A A A Frequencies -- 3084.0298 3153.9162 3193.5795 Red. masses -- 1.0360 1.1003 1.0896 Frc consts -- 5.8055 6.4485 6.5477 IR Inten -- 0.4572 1.6283 10.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.00 -0.05 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 0.56 0.75 0.25 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.22 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.58 0.25 -0.08 0.65 0.26 0.00 0.01 0.00 19 1 -0.07 0.04 -0.63 0.08 -0.06 0.69 0.00 0.00 -0.01 20 1 -0.30 -0.28 0.17 0.02 0.01 -0.02 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 3196.8629 3197.5425 3224.9709 Red. masses -- 1.1043 1.0899 1.0942 Frc consts -- 6.6496 6.5654 6.7048 IR Inten -- 3.9966 10.1658 2.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.08 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 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 0.03 -0.08 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 -0.12 -0.16 -0.05 0.01 0.02 0.01 11 1 0.02 -0.05 -0.01 -0.38 0.88 0.14 0.01 -0.03 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.14 0.19 0.06 16 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.40 0.87 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.26 0.12 0.00 0.01 0.01 0.00 0.00 0.00 19 1 -0.04 0.01 -0.32 0.00 0.00 -0.02 0.00 0.00 0.00 20 1 0.61 0.55 -0.34 0.03 0.03 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3233.4606 3583.4849 3684.9361 Red. masses -- 1.0944 1.0479 1.0983 Frc consts -- 6.7413 7.9285 8.7869 IR Inten -- 0.6956 29.1387 19.8452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.57 0.75 0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.18 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 -0.05 0.00 0.03 0.01 0.08 0.02 13 1 0.00 0.00 0.00 0.40 0.60 -0.06 -0.39 -0.56 0.08 14 1 0.00 0.00 0.00 0.25 -0.55 -0.32 0.28 -0.57 -0.36 15 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 502.011333142.838033468.64143 X 0.99997 -0.00757 0.00287 Y 0.00744 0.99903 0.04340 Z -0.00320 -0.04338 0.99905 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17253 0.02756 0.02497 Rotational constants (GHZ): 3.59502 0.57424 0.52030 Zero-point vibrational energy 420896.2 (Joules/Mol) 100.59660 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.02 105.57 156.73 190.67 284.18 (Kelvin) 401.77 461.10 481.98 548.35 617.71 625.79 730.87 764.34 872.84 884.66 935.89 960.50 1062.70 1153.46 1215.39 1235.74 1268.72 1369.21 1412.75 1424.69 1483.15 1497.46 1544.61 1578.55 1651.85 1717.69 1810.17 1829.56 1908.46 1912.09 1944.68 2026.86 2126.12 2134.72 2145.54 2255.65 2375.64 2406.08 2448.35 2700.55 4437.23 4537.78 4594.84 4599.57 4600.54 4640.01 4652.22 5155.83 5301.79 Zero-point correction= 0.160311 (Hartree/Particle) Thermal correction to Energy= 0.170564 Thermal correction to Enthalpy= 0.171508 Thermal correction to Gibbs Free Energy= 0.123954 Sum of electronic and zero-point Energies= -515.303089 Sum of electronic and thermal Energies= -515.292836 Sum of electronic and thermal Enthalpies= -515.291892 Sum of electronic and thermal Free Energies= -515.339446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.030 38.398 100.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.082 Vibrational 105.253 32.436 29.055 Vibration 1 0.595 1.980 5.143 Vibration 2 0.599 1.967 4.061 Vibration 3 0.606 1.942 3.288 Vibration 4 0.613 1.921 2.909 Vibration 5 0.637 1.843 2.156 Vibration 6 0.680 1.712 1.538 Vibration 7 0.706 1.634 1.308 Vibration 8 0.716 1.606 1.236 Vibration 9 0.751 1.510 1.035 Vibration 10 0.791 1.406 0.861 Vibration 11 0.796 1.394 0.843 Vibration 12 0.863 1.232 0.638 Vibration 13 0.886 1.181 0.584 Vibration 14 0.965 1.018 0.438 Vibration 15 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.966202D-57 -57.014932 -131.281733 Total V=0 0.528198D+17 16.722796 38.505662 Vib (Bot) 0.158099D-70 -70.801070 -163.025488 Vib (Bot) 1 0.487764D+01 0.688209 1.584661 Vib (Bot) 2 0.280952D+01 0.448633 1.033015 Vib (Bot) 3 0.188060D+01 0.274295 0.631589 Vib (Bot) 4 0.153736D+01 0.186775 0.430066 Vib (Bot) 5 0.101048D+01 0.004527 0.010424 Vib (Bot) 6 0.688785D+00 -0.161916 -0.372826 Vib (Bot) 7 0.586390D+00 -0.231814 -0.533771 Vib (Bot) 8 0.556034D+00 -0.254898 -0.586925 Vib (Bot) 9 0.474025D+00 -0.324199 -0.746495 Vib (Bot) 10 0.406047D+00 -0.391423 -0.901285 Vib (Bot) 11 0.399045D+00 -0.398978 -0.918680 Vib (Bot) 12 0.321245D+00 -0.493164 -1.135551 Vib (Bot) 13 0.300698D+00 -0.521870 -1.201649 Vib (Bot) 14 0.244452D+00 -0.611806 -1.408736 Vib (Bot) 15 0.239127D+00 -0.621370 -1.430758 Vib (V=0) 0.864289D+03 2.936659 6.761907 Vib (V=0) 1 0.540320D+01 0.732651 1.686991 Vib (V=0) 2 0.335367D+01 0.525520 1.210055 Vib (V=0) 3 0.244593D+01 0.388444 0.894425 Vib (V=0) 4 0.211662D+01 0.325644 0.749822 Vib (V=0) 5 0.162742D+01 0.211499 0.486993 Vib (V=0) 6 0.135113D+01 0.130698 0.300942 Vib (V=0) 7 0.127062D+01 0.104015 0.239504 Vib (V=0) 8 0.124778D+01 0.096138 0.221366 Vib (V=0) 9 0.118898D+01 0.075176 0.173100 Vib (V=0) 10 0.114411D+01 0.058467 0.134625 Vib (V=0) 11 0.113972D+01 0.056797 0.130779 Vib (V=0) 12 0.109430D+01 0.039138 0.090119 Vib (V=0) 13 0.108345D+01 0.034811 0.080155 Vib (V=0) 14 0.105656D+01 0.023893 0.055017 Vib (V=0) 15 0.105424D+01 0.022939 0.052820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729783D+08 7.863194 18.105673 Rotational 0.837421D+06 5.922944 13.638082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015495 -0.000010756 0.000005090 2 6 -0.000007177 -0.000008074 0.000004822 3 8 -0.000009424 -0.000002956 0.000000678 4 6 -0.000002741 -0.000002413 0.000000341 5 6 0.000000088 0.000003346 -0.000007658 6 6 0.000004181 0.000007913 -0.000007869 7 6 0.000008890 0.000004195 0.000000956 8 6 0.000011461 0.000003225 0.000004139 9 6 0.000002707 0.000000346 0.000000729 10 1 0.000003944 -0.000002047 0.000009275 11 1 0.000013869 0.000003693 0.000005916 12 7 0.000018216 0.000011289 -0.000006540 13 1 0.000015643 0.000011243 -0.000008209 14 1 0.000017567 0.000012012 -0.000001154 15 1 0.000004366 0.000008430 -0.000011948 16 1 -0.000005833 0.000002159 -0.000009335 17 8 -0.000006631 -0.000007904 0.000008509 18 1 -0.000018741 -0.000011556 0.000000103 19 1 -0.000017366 -0.000009992 0.000003643 20 1 -0.000017524 -0.000012155 0.000008513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018741 RMS 0.000008958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002960 RMS 0.000000938 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 --- 0.00082 0.00418 0.00483 0.01594 0.01711 Eigenvalues --- 0.01795 0.01822 0.01921 0.02219 0.02440 Eigenvalues --- 0.02575 0.02779 0.02875 0.02924 0.04882 Eigenvalues --- 0.05543 0.05593 0.10903 0.11130 0.11565 Eigenvalues --- 0.12374 0.12497 0.13276 0.13302 0.14019 Eigenvalues --- 0.14855 0.17402 0.18049 0.19597 0.19834 Eigenvalues --- 0.21069 0.22292 0.24825 0.27680 0.31422 Eigenvalues --- 0.34620 0.34684 0.35173 0.35849 0.35964 Eigenvalues --- 0.36283 0.36609 0.36939 0.37596 0.40168 Eigenvalues --- 0.42883 0.46151 0.47157 0.47402 0.48810 Eigenvalues --- 0.49341 0.50797 0.54152 0.93954 Angle between quadratic step and forces= 63.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037571 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83561 0.00000 0.00000 0.00000 0.00000 2.83561 R2 2.05861 0.00000 0.00000 -0.00001 -0.00001 2.05859 R3 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R4 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R5 2.56384 0.00000 0.00000 0.00000 0.00000 2.56384 R6 2.25804 0.00000 0.00000 0.00000 0.00000 2.25804 R7 2.63237 0.00000 0.00000 0.00000 0.00000 2.63237 R8 2.61177 0.00000 0.00000 0.00000 0.00000 2.61178 R9 2.61630 0.00000 0.00000 -0.00001 -0.00001 2.61629 R10 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R11 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R12 2.63458 0.00000 0.00000 0.00001 0.00001 2.63458 R13 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R14 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R15 2.63698 0.00000 0.00000 -0.00001 -0.00001 2.63696 R16 2.61467 0.00000 0.00000 0.00001 0.00001 2.61468 R17 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R18 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R19 1.90351 0.00000 0.00000 0.00000 0.00000 1.90351 R20 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A1 1.90572 0.00000 0.00000 0.00005 0.00005 1.90577 A2 1.91803 0.00000 0.00000 -0.00005 -0.00005 1.91798 A3 1.90831 0.00000 0.00000 0.00000 0.00000 1.90831 A4 1.87795 0.00000 0.00000 -0.00001 -0.00001 1.87794 A5 1.92118 0.00000 0.00000 0.00004 0.00004 1.92123 A6 1.93234 0.00000 0.00000 -0.00004 -0.00004 1.93230 A7 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A8 2.19567 0.00000 0.00000 0.00001 0.00001 2.19568 A9 2.16818 0.00000 0.00000 -0.00001 -0.00001 2.16817 A10 2.08843 0.00000 0.00000 -0.00002 -0.00002 2.08841 A11 2.04367 0.00000 0.00000 0.00001 0.00001 2.04369 A12 2.13584 0.00000 0.00000 -0.00001 -0.00001 2.13582 A13 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A15 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 A16 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A17 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A18 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A19 2.08772 0.00000 0.00000 -0.00001 -0.00001 2.08772 A20 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A21 2.10825 0.00000 0.00000 -0.00002 -0.00002 2.10823 A22 2.10561 0.00000 0.00000 0.00002 0.00002 2.10563 A23 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A24 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A25 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A26 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A27 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A28 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A29 1.99947 0.00000 0.00000 0.00003 0.00003 1.99949 A30 1.99883 0.00000 0.00000 0.00001 0.00001 1.99884 A31 1.94670 0.00000 0.00000 0.00002 0.00002 1.94672 D1 -1.13353 0.00000 0.00000 0.00087 0.00087 -1.13266 D2 2.00196 0.00000 0.00000 0.00092 0.00092 2.00288 D3 0.92249 0.00000 0.00000 0.00087 0.00087 0.92335 D4 -2.22520 0.00000 0.00000 0.00091 0.00091 -2.22429 D5 3.04678 0.00000 0.00000 0.00079 0.00079 3.04756 D6 -0.10091 0.00000 0.00000 0.00083 0.00083 -0.10008 D7 3.10487 0.00000 0.00000 0.00010 0.00010 3.10497 D8 -0.03074 0.00000 0.00000 0.00006 0.00006 -0.03069 D9 -2.27034 0.00000 0.00000 0.00020 0.00020 -2.27014 D10 0.93843 0.00000 0.00000 0.00019 0.00019 0.93863 D11 -3.07644 0.00000 0.00000 -0.00001 -0.00001 -3.07646 D12 0.05610 0.00000 0.00000 0.00001 0.00001 0.05611 D13 -0.00065 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D14 3.13190 0.00000 0.00000 0.00002 0.00002 3.13191 D15 3.07697 0.00000 0.00000 -0.00002 -0.00002 3.07696 D16 -0.07594 0.00000 0.00000 0.00000 0.00000 -0.07594 D17 0.00474 0.00000 0.00000 -0.00002 -0.00002 0.00472 D18 3.13502 0.00000 0.00000 0.00000 0.00000 3.13501 D19 -0.00260 0.00000 0.00000 0.00002 0.00002 -0.00258 D20 -3.13819 0.00000 0.00000 0.00003 0.00003 -3.13816 D21 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D22 0.01261 0.00000 0.00000 0.00001 0.00001 0.01262 D23 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00168 D24 -3.09044 0.00000 0.00000 -0.00001 -0.00001 -3.09045 D25 3.13729 0.00000 0.00000 -0.00002 -0.00002 3.13727 D26 0.04515 0.00000 0.00000 -0.00001 -0.00001 0.04514 D27 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00245 D28 -3.13254 0.00000 0.00000 -0.00001 -0.00001 -3.13255 D29 3.09468 0.00000 0.00000 -0.00002 -0.00002 3.09466 D30 -0.04032 0.00000 0.00000 -0.00002 -0.00002 -0.04034 D31 -0.45840 0.00000 0.00000 -0.00031 -0.00031 -0.45871 D32 -2.73964 0.00000 0.00000 -0.00037 -0.00037 -2.74001 D33 2.73370 0.00000 0.00000 -0.00030 -0.00030 2.73340 D34 0.45246 0.00000 0.00000 -0.00036 -0.00036 0.45210 D35 -0.00567 0.00000 0.00000 0.00003 0.00003 -0.00564 D36 -3.13592 0.00000 0.00000 0.00001 0.00001 -3.13590 D37 3.12931 0.00000 0.00000 0.00003 0.00003 3.12935 D38 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.359899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3845 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3954 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3836 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0827 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0795 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0073 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0074 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.1898 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8949 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.3379 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.5985 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.0756 -DE/DX = 0.0 ! ! A6 A(19,1,20) 110.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9689 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.8028 -DE/DX = 0.0 ! ! A9 A(3,2,17) 124.2273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6581 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.0938 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.3744 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.419 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9997 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.1248 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.8734 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.564 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.8175 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6177 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.5022 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.7938 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6425 -DE/DX = 0.0 ! ! A23 A(7,8,9) 121.0778 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.3648 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.5563 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.4365 -DE/DX = 0.0 ! ! A27 A(4,9,10) 120.1411 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4192 -DE/DX = 0.0 ! ! A29 A(7,12,13) 114.5609 -DE/DX = 0.0 ! ! A30 A(7,12,14) 114.5243 -DE/DX = 0.0 ! ! A31 A(13,12,14) 111.5379 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -64.9466 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 114.7041 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 52.8545 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -127.4948 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 174.5675 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -5.7818 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.8958 -DE/DX = 0.0 ! ! D8 D(17,2,3,4) -1.7615 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -130.0811 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 53.7682 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.2673 -DE/DX = 0.0 ! ! D12 D(3,4,5,16) 3.2144 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -0.0372 -DE/DX = 0.0 ! ! D14 D(9,4,5,16) 179.4445 -DE/DX = 0.0 ! ! D15 D(3,4,9,8) 176.2975 -DE/DX = 0.0 ! ! D16 D(3,4,9,10) -4.351 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 0.2716 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.6232 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -0.1492 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) -179.8048 -DE/DX = 0.0 ! ! D21 D(16,5,6,7) -179.6217 -DE/DX = 0.0 ! ! D22 D(16,5,6,15) 0.7227 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0972 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) -177.0693 -DE/DX = 0.0 ! ! D25 D(15,6,7,8) 179.7535 -DE/DX = 0.0 ! ! D26 D(15,6,7,12) 2.5869 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 0.1412 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) -179.4811 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 177.3122 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -2.31 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) -26.2646 -DE/DX = 0.0 ! ! D32 D(6,7,12,14) -156.9699 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) 156.6296 -DE/DX = 0.0 ! ! D34 D(8,7,12,14) 25.9243 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.325 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) -179.6747 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 15:07:13 2016.