Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567370/Gau-6603.inp" -scrdir="/scratch/webmo-5066/567370/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6604. 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. Aminophenol (C6H7ON) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 O 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39606 B2 1.39862 B3 1.39876 B4 1.39617 B5 1.39766 B6 1.37653 B7 1.01949 B8 1.01947 B9 1.10309 B10 1.10286 B11 1.35885 B12 0.97127 B13 1.1029 B14 1.10306 A1 121.35259 A2 117.55529 A3 121.34007 A4 120.78944 A5 120.92805 A6 114.5995 A7 114.57874 A8 119.76403 A9 119.44513 A10 121.54525 A11 107.41051 A12 119.35812 A13 119.47035 D1 0.01013 D2 0.03199 D3 -0.215 D4 179.84213 D5 -24.24454 D6 -155.84323 D7 179.7179 D8 -179.90083 D9 -179.95363 D10 179.41259 D11 179.86827 D12 179.85653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3977 estimate D2E/DX2 ! ! R3 R(1,15) 1.1031 estimate D2E/DX2 ! ! R4 R(2,3) 1.3986 estimate D2E/DX2 ! ! R5 R(2,14) 1.1029 estimate D2E/DX2 ! ! R6 R(3,4) 1.3988 estimate D2E/DX2 ! ! R7 R(3,12) 1.3588 estimate D2E/DX2 ! ! R8 R(4,5) 1.3962 estimate D2E/DX2 ! ! R9 R(4,11) 1.1029 estimate D2E/DX2 ! ! R10 R(5,6) 1.3977 estimate D2E/DX2 ! ! R11 R(5,10) 1.1031 estimate D2E/DX2 ! ! R12 R(6,7) 1.3765 estimate D2E/DX2 ! ! R13 R(7,8) 1.0195 estimate D2E/DX2 ! ! R14 R(7,9) 1.0195 estimate D2E/DX2 ! ! R15 R(12,13) 0.9713 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7894 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.4704 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.7402 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3526 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.3581 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.2892 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5553 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.8995 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.5452 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.3401 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2148 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.4451 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7916 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.4443 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.764 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.17 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.928 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.8998 estimate D2E/DX2 ! ! A19 A(6,7,8) 114.5995 estimate D2E/DX2 ! ! A20 A(6,7,9) 114.5787 estimate D2E/DX2 ! ! A21 A(8,7,9) 112.0744 estimate D2E/DX2 ! ! A22 A(3,12,13) 107.4105 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.215 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.8683 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.8565 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -0.0602 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.3675 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.8421 estimate D2E/DX2 ! ! D7 D(15,1,6,5) -179.7042 estimate D2E/DX2 ! ! D8 D(15,1,6,7) -0.2296 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0101 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9958 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 179.9269 estimate D2E/DX2 ! ! D12 D(14,2,3,12) -0.0874 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.032 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9374 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9536 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.077 estimate D2E/DX2 ! ! D17 D(2,3,12,13) -0.5725 estimate D2E/DX2 ! ! D18 D(4,3,12,13) 179.4126 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1298 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.9137 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.9008 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0557 estimate D2E/DX2 ! ! D23 D(4,5,6,1) -0.3257 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -179.8005 estimate D2E/DX2 ! ! D25 D(10,5,6,1) 179.7179 estimate D2E/DX2 ! ! D26 D(10,5,6,7) 0.2431 estimate D2E/DX2 ! ! D27 D(1,6,7,8) -24.2445 estimate D2E/DX2 ! ! D28 D(1,6,7,9) -155.8432 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 155.2157 estimate D2E/DX2 ! ! D30 D(5,6,7,9) 23.617 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 maximum allowed number of steps= 100. 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 1.396063 3 6 0 1.194393 0.000000 2.123767 4 6 0 2.392203 0.000219 1.401427 5 6 0 2.398245 0.001096 0.005267 6 6 0 1.200659 0.004506 -0.715442 7 7 0 1.204004 0.001265 -2.091966 8 1 0 0.361813 -0.384736 -2.517490 9 1 0 2.052890 -0.374756 -2.513063 10 1 0 3.361191 -0.000202 -0.532827 11 1 0 3.350251 -0.000826 1.947734 12 8 0 1.183646 0.000085 3.482571 13 1 0 0.254648 0.009398 3.765853 14 1 0 -0.961255 -0.001397 1.936777 15 1 0 -0.960335 -0.002405 -0.542678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396063 0.000000 3 C 2.436588 1.398616 0.000000 4 C 2.772477 2.392209 1.398758 0.000000 5 C 2.398251 2.772344 2.436658 1.396173 0.000000 6 C 1.397662 2.429003 2.839220 2.429182 1.397728 7 N 2.413700 3.689982 4.215744 3.689933 2.413420 8 H 2.572292 3.949028 4.731013 4.430415 3.265000 9 H 3.266540 4.431260 4.730502 3.947020 2.569537 10 H 3.403162 3.875335 3.428193 2.163395 1.103092 11 H 3.875288 3.395368 2.163034 1.102865 2.163215 12 O 3.678223 2.398861 1.358847 2.406610 3.683327 13 H 3.774465 2.383451 1.891998 3.187434 4.328636 14 H 2.162202 1.102899 2.163743 3.395921 3.875174 15 H 1.103063 2.163553 3.428234 3.875443 3.402986 6 7 8 9 10 6 C 0.000000 7 N 1.376532 0.000000 8 H 2.025475 1.019487 0.000000 9 H 2.025235 1.019472 1.691113 0.000000 10 H 2.168241 2.661648 3.617046 2.402764 0.000000 11 H 3.422467 4.574446 5.386685 4.660652 2.480586 12 O 4.198050 5.574574 6.068297 6.069902 4.567836 13 H 4.580062 5.934255 6.296604 6.542632 5.303712 14 H 3.421721 4.573743 4.662398 5.387536 4.978201 15 H 2.167901 2.661705 2.407102 3.619474 4.321539 11 12 13 14 15 11 H 0.000000 12 O 2.655166 0.000000 13 H 3.590045 0.971274 0.000000 14 H 4.311520 2.643876 2.196373 0.000000 15 H 4.978284 4.560624 4.476579 2.479455 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659901 -1.197530 -0.021874 2 6 0 -0.735603 -1.162307 -0.004073 3 6 0 -1.432869 0.050066 0.006041 4 6 0 -0.680585 1.229269 -0.002550 5 6 0 0.715158 1.200084 -0.021225 6 6 0 1.405307 -0.015300 -0.034662 7 7 0 2.781406 -0.046691 -0.048970 8 1 0 3.190415 -0.899744 0.330983 9 1 0 3.228548 0.790916 0.322244 10 1 0 1.277360 2.149145 -0.026115 11 1 0 -1.202478 2.200795 0.006131 12 8 0 -2.791402 0.073606 0.023275 13 1 0 -3.098138 -0.847939 0.016924 14 1 0 -1.300348 -2.109614 0.003546 15 1 0 1.178152 -2.171254 -0.027061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6048917 1.4795908 1.1720471 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7600636382 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 4.24D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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) = -362.806160962 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0062 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64603 -14.74715 -10.59379 -10.57497 -10.54315 Alpha occ. eigenvalues -- -10.54028 -10.53995 -10.53916 -1.17950 -1.02904 Alpha occ. eigenvalues -- -0.93403 -0.84018 -0.81080 -0.70880 -0.68096 Alpha occ. eigenvalues -- -0.61870 -0.59218 -0.57652 -0.52375 -0.50237 Alpha occ. eigenvalues -- -0.48973 -0.48232 -0.46378 -0.44606 -0.43654 Alpha occ. eigenvalues -- -0.39376 -0.35738 -0.30623 -0.24098 Alpha virt. eigenvalues -- 0.02183 0.05419 0.06453 0.06966 0.09452 Alpha virt. eigenvalues -- 0.09692 0.12972 0.14808 0.16856 0.20971 Alpha virt. eigenvalues -- 0.22215 0.24255 0.26317 0.29257 0.30967 Alpha virt. eigenvalues -- 0.32326 0.32593 0.35852 0.36204 0.37003 Alpha virt. eigenvalues -- 0.37148 0.38747 0.39781 0.40231 0.42640 Alpha virt. eigenvalues -- 0.42692 0.43258 0.43995 0.44703 0.47333 Alpha virt. eigenvalues -- 0.47826 0.47995 0.50115 0.50708 0.51387 Alpha virt. eigenvalues -- 0.51675 0.52399 0.52794 0.53411 0.55386 Alpha virt. eigenvalues -- 0.58102 0.59339 0.60466 0.62283 0.66635 Alpha virt. eigenvalues -- 0.68204 0.68643 0.71693 0.71976 0.72274 Alpha virt. eigenvalues -- 0.74052 0.75925 0.77497 0.78579 0.79685 Alpha virt. eigenvalues -- 0.80455 0.82748 0.83055 0.84717 0.88236 Alpha virt. eigenvalues -- 0.88307 0.90011 0.90929 0.93542 0.95984 Alpha virt. eigenvalues -- 0.98557 1.00487 1.02372 1.03378 1.04766 Alpha virt. eigenvalues -- 1.07561 1.08208 1.09449 1.12237 1.12337 Alpha virt. eigenvalues -- 1.15128 1.16347 1.18501 1.22713 1.24755 Alpha virt. eigenvalues -- 1.26586 1.27797 1.28301 1.29260 1.30248 Alpha virt. eigenvalues -- 1.33664 1.34451 1.34739 1.36562 1.38605 Alpha virt. eigenvalues -- 1.40582 1.41079 1.42199 1.46146 1.47446 Alpha virt. eigenvalues -- 1.50205 1.51632 1.52655 1.54884 1.56094 Alpha virt. eigenvalues -- 1.66399 1.68589 1.70129 1.71819 1.73466 Alpha virt. eigenvalues -- 1.76588 1.79724 1.80979 1.91742 1.92934 Alpha virt. eigenvalues -- 1.96622 1.97067 2.04561 2.06546 2.08891 Alpha virt. eigenvalues -- 2.11239 2.15869 2.17596 2.18888 2.19849 Alpha virt. eigenvalues -- 2.22572 2.25019 2.25633 2.27269 2.31126 Alpha virt. eigenvalues -- 2.33285 2.36196 2.40332 2.44102 2.44683 Alpha virt. eigenvalues -- 2.48314 2.50415 2.51240 2.55599 2.56347 Alpha virt. eigenvalues -- 2.58185 2.60419 2.63740 2.66558 2.67481 Alpha virt. eigenvalues -- 2.68305 2.71830 2.71897 2.72431 2.75240 Alpha virt. eigenvalues -- 2.75475 2.76417 2.76987 2.83236 2.85149 Alpha virt. eigenvalues -- 2.85961 2.88489 2.92113 2.93857 2.95114 Alpha virt. eigenvalues -- 2.95640 2.96873 2.99400 3.01271 3.03572 Alpha virt. eigenvalues -- 3.04269 3.05595 3.06866 3.07353 3.07907 Alpha virt. eigenvalues -- 3.08631 3.09955 3.12014 3.12429 3.13034 Alpha virt. eigenvalues -- 3.13878 3.16178 3.16763 3.18435 3.19677 Alpha virt. eigenvalues -- 3.25871 3.27822 3.28614 3.29297 3.30661 Alpha virt. eigenvalues -- 3.31231 3.31934 3.33917 3.36457 3.37603 Alpha virt. eigenvalues -- 3.39240 3.40516 3.41384 3.43260 3.44504 Alpha virt. eigenvalues -- 3.48159 3.50113 3.51354 3.54263 3.56317 Alpha virt. eigenvalues -- 3.60150 3.61839 3.63853 3.65918 3.66402 Alpha virt. eigenvalues -- 3.67018 3.70806 3.71792 3.72522 3.73728 Alpha virt. eigenvalues -- 3.74634 3.75039 3.76333 3.77068 3.79026 Alpha virt. eigenvalues -- 3.82694 3.83227 3.83763 3.84216 3.85369 Alpha virt. eigenvalues -- 3.85866 3.90094 3.92456 3.93785 3.93874 Alpha virt. eigenvalues -- 3.95912 3.96570 4.00539 4.03086 4.03821 Alpha virt. eigenvalues -- 4.05532 4.06779 4.10074 4.13953 4.15540 Alpha virt. eigenvalues -- 4.17369 4.19734 4.21109 4.21497 4.23817 Alpha virt. eigenvalues -- 4.25579 4.27083 4.27557 4.29435 4.30526 Alpha virt. eigenvalues -- 4.32581 4.33495 4.36096 4.39068 4.40451 Alpha virt. eigenvalues -- 4.46427 4.51465 4.56690 4.57407 4.59598 Alpha virt. eigenvalues -- 4.63007 4.65499 4.66281 4.67281 4.69742 Alpha virt. eigenvalues -- 4.76362 4.77322 4.81983 4.85138 4.85979 Alpha virt. eigenvalues -- 4.90671 4.92061 4.94679 4.97465 4.98925 Alpha virt. eigenvalues -- 5.04584 5.07384 5.14936 5.15520 5.23754 Alpha virt. eigenvalues -- 5.31804 5.33840 5.36261 5.43443 5.49508 Alpha virt. eigenvalues -- 5.50743 5.55083 5.57264 5.64663 5.71868 Alpha virt. eigenvalues -- 5.72989 5.79902 5.82547 5.89980 5.92797 Alpha virt. eigenvalues -- 5.98176 6.05094 6.07170 6.20661 6.33596 Alpha virt. eigenvalues -- 6.41192 6.49092 6.59567 6.60520 6.64218 Alpha virt. eigenvalues -- 6.78311 6.79602 6.83485 7.05658 7.28958 Alpha virt. eigenvalues -- 7.37648 8.35063 11.81288 12.34699 12.43839 Alpha virt. eigenvalues -- 12.53619 13.11782 13.84004 15.23211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189337 0.301196 -0.012163 -0.042171 -0.018325 0.433271 2 C 0.301196 5.260097 0.418769 -0.028125 -0.043181 -0.032931 3 C -0.012163 0.418769 4.762178 0.496660 -0.064290 -0.035942 4 C -0.042171 -0.028125 0.496660 4.930841 0.521276 -0.068274 5 C -0.018325 -0.043181 -0.064290 0.521276 4.983784 0.463131 6 C 0.433271 -0.032931 -0.035942 -0.068274 0.463131 4.869188 7 N -0.079248 0.004580 0.000307 0.004187 -0.079816 0.352485 8 H -0.004228 0.000864 0.000104 -0.000705 0.004132 -0.048539 9 H 0.003871 -0.000648 -0.000001 0.000879 -0.004002 -0.048149 10 H 0.007683 -0.001968 0.007852 -0.036061 0.426646 -0.066283 11 H -0.004273 0.012899 -0.060185 0.417793 -0.047631 0.009715 12 O 0.014605 -0.100704 0.396325 -0.054890 0.004062 -0.001313 13 H 0.004512 -0.005004 -0.053114 0.002751 -0.000463 -0.000335 14 H -0.035272 0.423096 -0.063340 0.005471 -0.000290 0.006819 15 H 0.411661 -0.021774 0.004592 -0.000300 0.005711 -0.059749 7 8 9 10 11 12 1 C -0.079248 -0.004228 0.003871 0.007683 -0.004273 0.014605 2 C 0.004580 0.000864 -0.000648 -0.001968 0.012899 -0.100704 3 C 0.000307 0.000104 -0.000001 0.007852 -0.060185 0.396325 4 C 0.004187 -0.000705 0.000879 -0.036061 0.417793 -0.054890 5 C -0.079816 0.004132 -0.004002 0.426646 -0.047631 0.004062 6 C 0.352485 -0.048539 -0.048149 -0.066283 0.009715 -0.001313 7 N 6.449943 0.390294 0.390376 -0.006384 -0.000125 -0.000002 8 H 0.390294 0.516108 -0.044361 -0.000346 0.000026 -0.000001 9 H 0.390376 -0.044361 0.515470 0.003066 -0.000043 -0.000001 10 H -0.006384 -0.000346 0.003066 0.584298 -0.010701 -0.000072 11 H -0.000125 0.000026 -0.000043 -0.010701 0.570708 0.003448 12 O -0.000002 -0.000001 -0.000001 -0.000072 0.003448 7.749772 13 H -0.000002 0.000000 0.000000 0.000038 -0.000851 0.345857 14 H -0.000166 -0.000060 0.000029 0.000054 -0.000347 -0.005827 15 H -0.005829 0.003104 -0.000355 -0.000353 0.000059 -0.000079 13 14 15 1 C 0.004512 -0.035272 0.411661 2 C -0.005004 0.423096 -0.021774 3 C -0.053114 -0.063340 0.004592 4 C 0.002751 0.005471 -0.000300 5 C -0.000463 -0.000290 0.005711 6 C -0.000335 0.006819 -0.059749 7 N -0.000002 -0.000166 -0.005829 8 H 0.000000 -0.000060 0.003104 9 H 0.000000 0.000029 -0.000355 10 H 0.000038 0.000054 -0.000353 11 H -0.000851 -0.000347 0.000059 12 O 0.345857 -0.005827 -0.000079 13 H 0.441861 0.004275 -0.000015 14 H 0.004275 0.595422 -0.009679 15 H -0.000015 -0.009679 0.582499 Mulliken charges: 1 1 C -0.170456 2 C -0.187166 3 C 0.202246 4 C -0.149333 5 C -0.150744 6 C 0.226907 7 N -0.420598 8 H 0.183608 9 H 0.183868 10 H 0.092532 11 H 0.109507 12 O -0.351181 13 H 0.260490 14 H 0.079814 15 H 0.090506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079950 2 C -0.107353 3 C 0.202246 4 C -0.039826 5 C -0.058212 6 C 0.226907 7 N -0.053122 12 O -0.090691 Electronic spatial extent (au): = 970.9187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3424 Y= -1.3150 Z= 1.0137 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7088 YY= -40.2268 ZZ= -51.8233 XY= 4.9530 XZ= 3.7754 YZ= -0.1038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5441 YY= 4.0262 ZZ= -7.5703 XY= 4.9530 XZ= 3.7754 YZ= -0.1038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8843 YYY= -0.7763 ZZZ= 0.9585 XYY= -0.5842 XXY= -16.6988 XXZ= 12.9370 XZZ= -3.2608 YZZ= -0.1114 YYZ= 0.8336 XYZ= -0.1755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -784.2981 YYYY= -285.9111 ZZZZ= -57.4002 XXXY= 56.9830 XXXZ= 45.1364 YYYX= 3.2128 YYYZ= -0.1795 ZZZX= 2.6932 ZZZY= -0.0829 XXYY= -155.6367 XXZZ= -166.6904 YYZZ= -69.0477 XXYZ= -1.0896 YYXZ= 2.7775 ZZXY= 0.5208 N-N= 3.447600636382D+02 E-N=-1.534875179665D+03 KE= 3.605620229790D+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 -0.006455429 0.001185673 0.004039790 2 6 -0.003890049 0.000540906 -0.001135543 3 6 -0.006576931 0.000374010 -0.022745759 4 6 0.009757954 0.000621921 0.007400444 5 6 0.003879028 0.001161563 0.006100122 6 6 -0.000350858 -0.006207551 0.017679601 7 7 -0.000087955 -0.004132893 -0.025253988 8 1 0.009708467 0.003531832 0.003543630 9 1 -0.009779316 0.003382606 0.003531316 10 1 -0.011638312 -0.000091016 0.006550911 11 1 -0.012449958 -0.000088794 -0.005654476 12 8 -0.004907828 -0.000019715 0.006546295 13 1 0.011299271 -0.000119829 -0.000715088 14 1 0.009942211 -0.000086386 -0.006056186 15 1 0.011549707 -0.000052327 0.006168931 ------------------------------------------------------------------- Cartesian Forces: Max 0.025253988 RMS 0.008101097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018171288 RMS 0.005753831 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02002 0.02083 0.02110 0.02120 0.02121 Eigenvalues --- 0.02125 0.02127 0.02131 0.02132 0.02135 Eigenvalues --- 0.02236 0.04634 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22960 0.24000 0.24999 0.25000 0.33342 Eigenvalues --- 0.33346 0.33364 0.33367 0.41717 0.42195 Eigenvalues --- 0.44420 0.44422 0.45894 0.45924 0.46076 Eigenvalues --- 0.46270 0.49742 0.53117 0.53181 RFO step: Lambda=-6.21575760D-03 EMin= 2.00222092D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03250534 RMS(Int)= 0.00059995 Iteration 2 RMS(Cart)= 0.00082798 RMS(Int)= 0.00012473 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00012473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 -0.01092 0.00000 -0.02313 -0.02313 2.61505 R2 2.64120 -0.00424 0.00000 -0.00860 -0.00855 2.63265 R3 2.08449 -0.01309 0.00000 -0.03854 -0.03854 2.04595 R4 2.64300 -0.00761 0.00000 -0.01670 -0.01676 2.62625 R5 2.08418 -0.01163 0.00000 -0.03423 -0.03423 2.04994 R6 2.64327 -0.01233 0.00000 -0.02704 -0.02709 2.61618 R7 2.56785 0.00578 0.00000 0.01074 0.01074 2.57859 R8 2.63838 -0.01146 0.00000 -0.02460 -0.02460 2.61379 R9 2.08411 -0.01362 0.00000 -0.04006 -0.04006 2.04405 R10 2.64132 -0.00281 0.00000 -0.00571 -0.00566 2.63566 R11 2.08454 -0.01336 0.00000 -0.03932 -0.03932 2.04522 R12 2.60127 0.01817 0.00000 0.03608 0.03608 2.63735 R13 1.92655 -0.01084 0.00000 -0.02407 -0.02407 1.90248 R14 1.92652 -0.01084 0.00000 -0.02407 -0.02407 1.90245 R15 1.83544 -0.01101 0.00000 -0.02049 -0.02049 1.81495 A1 2.10817 0.00004 0.00000 0.00171 0.00184 2.11001 A2 2.08515 0.00031 0.00000 0.00113 0.00105 2.08620 A3 2.08986 -0.00035 0.00000 -0.00284 -0.00292 2.08694 A4 2.11800 -0.00152 0.00000 -0.00689 -0.00687 2.11114 A5 2.08319 0.00033 0.00000 0.00087 0.00086 2.08405 A6 2.08199 0.00119 0.00000 0.00602 0.00601 2.08800 A7 2.05173 0.00480 0.00000 0.01732 0.01729 2.06902 A8 2.11009 0.00824 0.00000 0.03286 0.03287 2.14296 A9 2.12136 -0.01304 0.00000 -0.05018 -0.05016 2.07120 A10 2.11778 -0.00304 0.00000 -0.01462 -0.01460 2.10318 A11 2.08069 0.00020 0.00000 -0.00060 -0.00061 2.08008 A12 2.08471 0.00283 0.00000 0.01522 0.01521 2.09992 A13 2.10821 0.00255 0.00000 0.01178 0.01190 2.12011 A14 2.08470 -0.00132 0.00000 -0.00619 -0.00626 2.07843 A15 2.09028 -0.00123 0.00000 -0.00559 -0.00566 2.08461 A16 2.06246 -0.00283 0.00000 -0.00925 -0.00956 2.05290 A17 2.11059 0.00122 0.00000 0.00408 0.00348 2.11407 A18 2.11010 0.00162 0.00000 0.00564 0.00503 2.11513 A19 2.00014 0.00101 0.00000 0.00476 0.00476 2.00490 A20 1.99978 0.00092 0.00000 0.00423 0.00423 2.00400 A21 1.95607 -0.00159 0.00000 -0.01151 -0.01150 1.94456 A22 1.87467 0.00479 0.00000 0.02879 0.02879 1.90346 D1 -0.00375 0.00011 0.00000 0.00425 0.00426 0.00051 D2 3.13929 0.00009 0.00000 0.00337 0.00338 -3.14051 D3 3.13909 0.00029 0.00000 0.01069 0.01071 -3.13339 D4 -0.00105 0.00027 0.00000 0.00981 0.00983 0.00878 D5 0.00641 -0.00027 0.00000 -0.00989 -0.00979 -0.00337 D6 3.13884 0.00133 0.00000 0.04891 0.04881 -3.09554 D7 -3.13643 -0.00045 0.00000 -0.01634 -0.01623 3.13052 D8 -0.00401 0.00115 0.00000 0.04245 0.04237 0.03836 D9 0.00018 0.00006 0.00000 0.00223 0.00223 0.00241 D10 3.14152 0.00007 0.00000 0.00258 0.00258 -3.13908 D11 3.14032 0.00008 0.00000 0.00310 0.00311 -3.13976 D12 -0.00152 0.00009 0.00000 0.00345 0.00346 0.00193 D13 0.00056 -0.00008 0.00000 -0.00293 -0.00293 -0.00238 D14 -3.14050 -0.00007 0.00000 -0.00290 -0.00291 3.13977 D15 -3.14078 -0.00009 0.00000 -0.00329 -0.00328 3.13912 D16 0.00134 -0.00009 0.00000 -0.00327 -0.00326 -0.00192 D17 -0.00999 0.00000 0.00000 -0.00001 0.00000 -0.00999 D18 3.13134 0.00001 0.00000 0.00036 0.00036 3.13170 D19 0.00227 -0.00007 0.00000 -0.00282 -0.00283 -0.00056 D20 -3.14009 -0.00026 0.00000 -0.00973 -0.00973 3.13337 D21 -3.13986 -0.00007 0.00000 -0.00285 -0.00286 3.14047 D22 0.00097 -0.00027 0.00000 -0.00976 -0.00976 -0.00879 D23 -0.00569 0.00024 0.00000 0.00917 0.00910 0.00341 D24 -3.13811 -0.00135 0.00000 -0.04960 -0.04953 3.09555 D25 3.13667 0.00044 0.00000 0.01610 0.01603 -3.13049 D26 0.00424 -0.00116 0.00000 -0.04267 -0.04260 -0.03836 D27 -0.42315 -0.00101 0.00000 -0.03373 -0.03388 -0.45702 D28 -2.71998 -0.00058 0.00000 -0.02564 -0.02578 -2.74576 D29 2.70903 0.00061 0.00000 0.02660 0.02674 2.73576 D30 0.41219 0.00104 0.00000 0.03469 0.03484 0.44703 Item Value Threshold Converged? Maximum Force 0.018171 0.000450 NO RMS Force 0.005754 0.000300 NO Maximum Displacement 0.118052 0.001800 NO RMS Displacement 0.032554 0.001200 NO Predicted change in Energy=-3.201586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002667 -0.019221 0.000509 2 6 0 -0.009248 -0.004140 1.384236 3 6 0 1.179096 0.003003 2.104784 4 6 0 2.375346 -0.002374 1.407947 5 6 0 2.382138 -0.017423 0.024890 6 6 0 1.196191 -0.028276 -0.709067 7 7 0 1.209196 0.011519 -2.104064 8 1 0 0.383896 -0.358835 -2.545949 9 1 0 2.047272 -0.349416 -2.529347 10 1 0 3.330466 -0.013570 -0.496645 11 1 0 3.306400 0.004817 1.958480 12 8 0 1.216035 0.014964 3.468762 13 1 0 0.317118 0.026360 3.806771 14 1 0 -0.956781 0.001636 1.912350 15 1 0 -0.942105 -0.016799 -0.537661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383825 0.000000 3 C 2.413511 1.389749 0.000000 4 C 2.763352 2.384713 1.384423 0.000000 5 C 2.384931 2.750769 2.402851 1.383155 0.000000 6 C 1.393140 2.415695 2.814077 2.423392 1.394734 7 N 2.428741 3.695008 4.208964 3.700583 2.430859 8 H 2.597925 3.965693 4.732081 4.441422 3.273949 9 H 3.272835 4.434481 4.727907 3.966151 2.597399 10 H 3.370010 3.832948 3.375811 2.130691 1.082284 11 H 3.845017 3.365020 2.132329 1.081665 2.143251 12 O 3.676300 2.418043 1.364530 2.364585 3.636083 13 H 3.819944 2.444611 1.907960 3.160932 4.309159 14 H 2.136798 1.084784 2.144529 3.370090 3.835525 15 H 1.082671 2.136368 3.388570 3.845918 3.371507 6 7 8 9 10 6 C 0.000000 7 N 1.395625 0.000000 8 H 2.035491 1.006749 0.000000 9 H 2.034917 1.006733 1.663485 0.000000 10 H 2.144871 2.661618 3.605708 2.427192 0.000000 11 H 3.401453 4.571933 5.381742 4.674556 2.455312 12 O 4.178100 5.572831 6.083496 6.066386 4.494005 13 H 4.600929 5.977792 6.364737 6.578832 5.253689 14 H 3.392345 4.563237 4.669451 5.373662 4.917720 15 H 2.145185 2.661300 2.430738 3.607467 4.272769 11 12 13 14 15 11 H 0.000000 12 O 2.578891 0.000000 13 H 3.514605 0.960433 0.000000 14 H 4.263431 2.672774 2.283038 0.000000 15 H 4.927573 4.550824 4.523450 2.450124 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665659 -1.194114 -0.007978 2 6 0 -0.718033 -1.175999 -0.001693 3 6 0 -1.417281 0.025014 0.003094 4 6 0 -0.699203 1.208640 -0.001485 5 6 0 0.683823 1.190748 -0.007792 6 6 0 1.396575 -0.008112 -0.009074 7 7 0 2.790802 -0.019951 -0.070398 8 1 0 3.223547 -0.853353 0.292531 9 1 0 3.236494 0.810062 0.284490 10 1 0 1.222079 2.129626 -0.019060 11 1 0 -1.233076 2.149371 0.000454 12 8 0 -2.780404 0.086286 0.012224 13 1 0 -3.134539 -0.806447 0.005442 14 1 0 -1.263001 -2.113956 0.000049 15 1 0 1.186875 -2.142998 -0.019343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6787685 1.4847780 1.1782969 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0920759633 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 4.01D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000187 -0.000078 -0.003253 Ang= 0.37 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) = -362.809390042 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000734880 0.000112521 -0.002327718 2 6 -0.000710153 -0.000007402 0.004117197 3 6 -0.004416899 0.000051302 -0.004645619 4 6 0.003469270 -0.000036800 0.000929415 5 6 0.000151923 0.000156140 -0.001741051 6 6 -0.000220830 -0.000902815 0.004273250 7 7 0.000216546 0.002029761 -0.003108891 8 1 -0.000290497 -0.000568756 0.000432327 9 1 0.000309067 -0.000581703 0.000405951 10 1 0.000295915 -0.000156081 -0.000649692 11 1 -0.000507822 0.000001556 0.000401342 12 8 0.000212053 0.000040436 0.001871439 13 1 0.000578600 -0.000006700 0.000273629 14 1 0.000300080 -0.000017584 -0.000113301 15 1 -0.000122133 -0.000113875 -0.000118279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645619 RMS 0.001630994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424005 RMS 0.000848172 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-03 DEPred=-3.20D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2176D-01 Trust test= 1.01D+00 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02002 0.02109 0.02116 0.02120 0.02124 Eigenvalues --- 0.02125 0.02128 0.02132 0.02134 0.02144 Eigenvalues --- 0.02236 0.04612 0.15758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.21968 Eigenvalues --- 0.22352 0.23421 0.24883 0.25021 0.33246 Eigenvalues --- 0.33347 0.33365 0.33954 0.41697 0.42259 Eigenvalues --- 0.44321 0.44422 0.45514 0.46046 0.46069 Eigenvalues --- 0.48699 0.49019 0.52762 0.53527 RFO step: Lambda=-1.86633287D-04 EMin= 2.00222154D-02 Quartic linear search produced a step of 0.03109. Iteration 1 RMS(Cart)= 0.00542987 RMS(Int)= 0.00004356 Iteration 2 RMS(Cart)= 0.00004275 RMS(Int)= 0.00002877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61505 0.00189 -0.00072 0.00420 0.00348 2.61853 R2 2.63265 0.00006 -0.00027 0.00003 -0.00024 2.63242 R3 2.04595 0.00016 -0.00120 0.00061 -0.00059 2.04537 R4 2.62625 -0.00161 -0.00052 -0.00353 -0.00405 2.62220 R5 2.04994 -0.00032 -0.00106 -0.00089 -0.00195 2.04799 R6 2.61618 0.00242 -0.00084 0.00564 0.00480 2.62098 R7 2.57859 0.00217 0.00033 0.00417 0.00451 2.58309 R8 2.61379 0.00095 -0.00076 0.00223 0.00147 2.61526 R9 2.04405 -0.00023 -0.00125 -0.00061 -0.00186 2.04219 R10 2.63566 -0.00044 -0.00018 -0.00102 -0.00119 2.63447 R11 2.04522 0.00057 -0.00122 0.00187 0.00065 2.04587 R12 2.63735 0.00230 0.00112 0.00467 0.00579 2.64314 R13 1.90248 0.00026 -0.00075 0.00066 -0.00009 1.90239 R14 1.90245 0.00030 -0.00075 0.00075 0.00000 1.90245 R15 1.81495 -0.00044 -0.00064 -0.00081 -0.00145 1.81350 A1 2.11001 0.00011 0.00006 0.00045 0.00051 2.11052 A2 2.08620 -0.00001 0.00003 0.00006 0.00009 2.08630 A3 2.08694 -0.00010 -0.00009 -0.00051 -0.00060 2.08635 A4 2.11114 -0.00164 -0.00021 -0.00735 -0.00756 2.10357 A5 2.08405 0.00087 0.00003 0.00398 0.00401 2.08806 A6 2.08800 0.00077 0.00019 0.00337 0.00355 2.09155 A7 2.06902 0.00191 0.00054 0.00845 0.00899 2.07801 A8 2.14296 0.00040 0.00102 0.00123 0.00225 2.14521 A9 2.07120 -0.00231 -0.00156 -0.00968 -0.01124 2.05996 A10 2.10318 -0.00084 -0.00045 -0.00315 -0.00360 2.09958 A11 2.08008 -0.00020 -0.00002 -0.00238 -0.00240 2.07768 A12 2.09992 0.00104 0.00047 0.00553 0.00600 2.10592 A13 2.12011 -0.00108 0.00037 -0.00471 -0.00434 2.11578 A14 2.07843 0.00097 -0.00019 0.00517 0.00497 2.08340 A15 2.08461 0.00010 -0.00018 -0.00045 -0.00063 2.08399 A16 2.05290 0.00154 -0.00030 0.00632 0.00600 2.05890 A17 2.11407 -0.00049 0.00011 -0.00203 -0.00194 2.11213 A18 2.11513 -0.00105 0.00016 -0.00435 -0.00421 2.11092 A19 2.00490 -0.00085 0.00015 -0.00917 -0.00912 1.99578 A20 2.00400 -0.00082 0.00013 -0.00897 -0.00894 1.99506 A21 1.94456 0.00047 -0.00036 -0.00231 -0.00282 1.94174 A22 1.90346 0.00083 0.00090 0.00524 0.00614 1.90960 D1 0.00051 0.00002 0.00013 0.00064 0.00077 0.00128 D2 -3.14051 0.00000 0.00011 -0.00001 0.00010 -3.14041 D3 -3.13339 -0.00001 0.00033 -0.00071 -0.00038 -3.13377 D4 0.00878 -0.00002 0.00031 -0.00136 -0.00105 0.00772 D5 -0.00337 0.00002 -0.00030 0.00178 0.00148 -0.00189 D6 -3.09554 0.00010 0.00152 0.00334 0.00486 -3.09068 D7 3.13052 0.00005 -0.00050 0.00314 0.00263 3.13316 D8 0.03836 0.00013 0.00132 0.00469 0.00601 0.04437 D9 0.00241 -0.00006 0.00007 -0.00277 -0.00270 -0.00029 D10 -3.13908 -0.00003 0.00008 -0.00120 -0.00111 -3.14019 D11 -3.13976 -0.00004 0.00010 -0.00212 -0.00202 3.14140 D12 0.00193 -0.00001 0.00011 -0.00055 -0.00043 0.00150 D13 -0.00238 0.00005 -0.00009 0.00244 0.00235 -0.00003 D14 3.13977 0.00004 -0.00009 0.00197 0.00188 -3.14153 D15 3.13912 0.00002 -0.00010 0.00093 0.00084 3.13995 D16 -0.00192 0.00001 -0.00010 0.00046 0.00037 -0.00155 D17 -0.00999 -0.00002 0.00000 -0.00079 -0.00078 -0.01078 D18 3.13170 0.00002 0.00001 0.00078 0.00079 3.13249 D19 -0.00056 0.00000 -0.00009 0.00000 -0.00008 -0.00064 D20 3.13337 0.00003 -0.00030 0.00166 0.00137 3.13473 D21 3.14047 0.00001 -0.00009 0.00048 0.00039 3.14086 D22 -0.00879 0.00004 -0.00030 0.00213 0.00184 -0.00695 D23 0.00341 -0.00003 0.00028 -0.00212 -0.00184 0.00158 D24 3.09555 -0.00010 -0.00154 -0.00360 -0.00514 3.09040 D25 -3.13049 -0.00007 0.00050 -0.00381 -0.00330 -3.13379 D26 -0.03836 -0.00013 -0.00132 -0.00529 -0.00661 -0.04497 D27 -0.45702 -0.00050 -0.00105 -0.01154 -0.01254 -0.46956 D28 -2.74576 0.00049 -0.00080 0.01042 0.00957 -2.73619 D29 2.73576 -0.00049 0.00083 -0.01024 -0.00935 2.72641 D30 0.44703 0.00050 0.00108 0.01172 0.01276 0.45979 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.017003 0.001800 NO RMS Displacement 0.005442 0.001200 NO Predicted change in Energy=-9.643332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004279 -0.019454 -0.000935 2 6 0 -0.015462 -0.004974 1.384612 3 6 0 1.174094 0.003594 2.098989 4 6 0 2.375836 -0.002890 1.406578 5 6 0 2.384211 -0.017733 0.022749 6 6 0 1.196457 -0.027263 -0.707097 7 7 0 1.210802 0.019132 -2.104944 8 1 0 0.386642 -0.360072 -2.541306 9 1 0 2.048362 -0.350969 -2.523306 10 1 0 3.330855 -0.016152 -0.502557 11 1 0 3.302092 0.003729 1.963247 12 8 0 1.219975 0.016312 3.465073 13 1 0 0.326116 0.027830 3.814130 14 1 0 -0.961725 -0.000229 1.912891 15 1 0 -0.941622 -0.018613 -0.542130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385667 0.000000 3 C 2.408064 1.387606 0.000000 4 C 2.765197 2.391400 1.386960 0.000000 5 C 2.388608 2.759214 2.403250 1.383934 0.000000 6 C 1.393016 2.417538 2.806345 2.420568 1.394103 7 N 2.429972 3.698825 4.204122 3.699808 2.430088 8 H 2.592744 3.962399 4.720664 4.435116 3.268310 9 H 3.268883 4.432934 4.717592 3.958837 2.589641 10 H 3.372647 3.841791 3.379355 2.134720 1.082628 11 H 3.845860 3.367648 2.132323 1.080682 2.146742 12 O 3.676043 2.419727 1.366914 2.360887 3.634034 13 H 3.829637 2.453632 1.913469 3.162057 4.314210 14 H 2.140047 1.083751 2.143915 3.375749 3.842946 15 H 1.082361 2.137824 3.384118 3.847498 3.373463 6 7 8 9 10 6 C 0.000000 7 N 1.398691 0.000000 8 H 2.032457 1.006701 0.000000 9 H 2.032029 1.006732 1.661842 0.000000 10 H 2.144204 2.657727 3.597661 2.416675 0.000000 11 H 3.400793 4.574267 5.378029 4.671917 2.466052 12 O 4.172464 5.570026 6.075582 6.056551 4.494325 13 H 4.604566 5.984830 6.367550 6.578201 5.259674 14 H 3.394528 4.567630 4.667702 5.372475 4.925534 15 H 2.144452 2.660215 2.424373 3.602156 4.272661 11 12 13 14 15 11 H 0.000000 12 O 2.567265 0.000000 13 H 3.504680 0.959665 0.000000 14 H 4.264116 2.677566 2.296527 0.000000 15 H 4.928136 4.553175 4.537215 2.455171 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665525 -1.195684 -0.006421 2 6 0 -0.720060 -1.181774 -0.000337 3 6 0 -1.412824 0.020524 0.002512 4 6 0 -0.698741 1.209531 -0.000467 5 6 0 0.685080 1.192843 -0.006165 6 6 0 1.393356 -0.007934 -0.008280 7 7 0 2.790392 -0.018848 -0.075414 8 1 0 3.217331 -0.851130 0.296709 9 1 0 3.229298 0.810652 0.289005 10 1 0 1.227363 2.129825 -0.014900 11 1 0 -1.238581 2.145715 0.001811 12 8 0 -2.777892 0.091134 0.010108 13 1 0 -3.143213 -0.796250 0.003166 14 1 0 -1.265402 -2.118317 0.002118 15 1 0 1.189582 -2.142668 -0.015936 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6596358 1.4867317 1.1787704 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0112583533 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.99D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000018 0.000146 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) = -362.809517129 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000943838 0.000013879 -0.001289525 2 6 0.000254168 0.000027408 0.001410336 3 6 -0.001130558 -0.000043882 -0.001267804 4 6 0.000575247 -0.000019149 -0.000456292 5 6 0.000158733 0.000067932 0.000218797 6 6 -0.000973246 -0.000382170 0.002192042 7 7 0.000009721 0.001630941 -0.001191887 8 1 -0.000419567 -0.000611100 -0.000166188 9 1 0.000406225 -0.000631882 -0.000115312 10 1 0.000168940 -0.000027521 -0.000270823 11 1 0.000056168 -0.000007558 0.000484770 12 8 0.000631635 0.000025045 0.000642024 13 1 -0.000294676 -0.000003163 -0.000023508 14 1 -0.000119508 -0.000013454 0.000081230 15 1 -0.000267121 -0.000025326 -0.000247861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192042 RMS 0.000677267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484015 RMS 0.000344626 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-04 DEPred=-9.64D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1488D-01 Trust test= 1.32D+00 RLast= 3.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.02001 0.02100 0.02116 0.02120 0.02121 Eigenvalues --- 0.02127 0.02128 0.02132 0.02134 0.02148 Eigenvalues --- 0.02236 0.03805 0.14670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16460 0.21053 Eigenvalues --- 0.22169 0.23117 0.24900 0.25012 0.33320 Eigenvalues --- 0.33357 0.33413 0.34298 0.41641 0.42180 Eigenvalues --- 0.42840 0.44422 0.45021 0.46039 0.46698 Eigenvalues --- 0.47760 0.49499 0.53121 0.53863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.84195410D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46456 -0.46456 Iteration 1 RMS(Cart)= 0.00347453 RMS(Int)= 0.00004783 Iteration 2 RMS(Cart)= 0.00003002 RMS(Int)= 0.00003965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61853 0.00093 0.00162 0.00140 0.00301 2.62155 R2 2.63242 -0.00078 -0.00011 -0.00256 -0.00267 2.62975 R3 2.04537 0.00036 -0.00027 0.00109 0.00082 2.04618 R4 2.62220 -0.00052 -0.00188 -0.00058 -0.00246 2.61973 R5 2.04799 0.00014 -0.00091 0.00068 -0.00022 2.04777 R6 2.62098 0.00042 0.00223 -0.00065 0.00158 2.62256 R7 2.58309 0.00063 0.00209 0.00044 0.00254 2.58563 R8 2.61526 -0.00006 0.00068 -0.00107 -0.00039 2.61487 R9 2.04219 0.00030 -0.00086 0.00122 0.00036 2.04255 R10 2.63447 0.00031 -0.00055 0.00122 0.00067 2.63514 R11 2.04587 0.00028 0.00030 0.00034 0.00065 2.04652 R12 2.64314 0.00148 0.00269 0.00307 0.00576 2.64890 R13 1.90239 0.00065 -0.00004 0.00173 0.00169 1.90408 R14 1.90245 0.00062 0.00000 0.00162 0.00162 1.90407 R15 1.81350 0.00027 -0.00067 0.00085 0.00018 1.81369 A1 2.11052 -0.00008 0.00024 -0.00062 -0.00038 2.11014 A2 2.08630 0.00012 0.00004 0.00100 0.00105 2.08735 A3 2.08635 -0.00005 -0.00028 -0.00038 -0.00066 2.08569 A4 2.10357 -0.00035 -0.00351 0.00020 -0.00331 2.10026 A5 2.08806 0.00019 0.00186 -0.00012 0.00174 2.08980 A6 2.09155 0.00016 0.00165 -0.00008 0.00157 2.09312 A7 2.07801 0.00045 0.00418 0.00022 0.00440 2.08241 A8 2.14521 0.00006 0.00105 0.00005 0.00110 2.14631 A9 2.05996 -0.00051 -0.00522 -0.00027 -0.00549 2.05447 A10 2.09958 -0.00023 -0.00167 -0.00038 -0.00205 2.09753 A11 2.07768 -0.00028 -0.00111 -0.00218 -0.00330 2.07438 A12 2.10592 0.00051 0.00279 0.00256 0.00535 2.11127 A13 2.11578 -0.00022 -0.00202 0.00021 -0.00180 2.11397 A14 2.08340 0.00027 0.00231 0.00041 0.00272 2.08612 A15 2.08399 -0.00005 -0.00029 -0.00062 -0.00091 2.08308 A16 2.05890 0.00043 0.00279 0.00036 0.00315 2.06205 A17 2.11213 -0.00020 -0.00090 -0.00047 -0.00138 2.11075 A18 2.11092 -0.00023 -0.00196 0.00012 -0.00184 2.10909 A19 1.99578 -0.00028 -0.00424 -0.00299 -0.00737 1.98841 A20 1.99506 -0.00035 -0.00415 -0.00370 -0.00799 1.98707 A21 1.94174 -0.00003 -0.00131 -0.00475 -0.00627 1.93547 A22 1.90960 -0.00024 0.00285 -0.00366 -0.00080 1.90879 D1 0.00128 0.00000 0.00036 -0.00026 0.00010 0.00138 D2 -3.14041 0.00001 0.00005 0.00032 0.00036 -3.14005 D3 -3.13377 -0.00001 -0.00018 -0.00057 -0.00075 -3.13452 D4 0.00772 -0.00001 -0.00049 0.00001 -0.00048 0.00724 D5 -0.00189 0.00000 0.00069 -0.00045 0.00024 -0.00165 D6 -3.09068 0.00001 0.00226 -0.00066 0.00160 -3.08908 D7 3.13316 0.00001 0.00122 -0.00013 0.00109 3.13425 D8 0.04437 0.00002 0.00279 -0.00035 0.00245 0.04682 D9 -0.00029 0.00000 -0.00125 0.00060 -0.00065 -0.00094 D10 -3.14019 -0.00001 -0.00051 -0.00032 -0.00083 -3.14102 D11 3.14140 -0.00001 -0.00094 0.00002 -0.00092 3.14048 D12 0.00150 -0.00002 -0.00020 -0.00091 -0.00110 0.00040 D13 -0.00003 0.00001 0.00109 -0.00023 0.00086 0.00083 D14 -3.14153 0.00001 0.00087 -0.00014 0.00073 -3.14080 D15 3.13995 0.00001 0.00039 0.00065 0.00104 3.14100 D16 -0.00155 0.00001 0.00017 0.00074 0.00091 -0.00064 D17 -0.01078 0.00000 -0.00036 0.00053 0.00016 -0.01062 D18 3.13249 0.00000 0.00037 -0.00039 -0.00003 3.13246 D19 -0.00064 -0.00001 -0.00004 -0.00049 -0.00053 -0.00117 D20 3.13473 0.00001 0.00063 0.00000 0.00063 3.13537 D21 3.14086 -0.00001 0.00018 -0.00058 -0.00039 3.14047 D22 -0.00695 0.00001 0.00085 -0.00009 0.00077 -0.00618 D23 0.00158 0.00000 -0.00085 0.00082 -0.00003 0.00155 D24 3.09040 0.00000 -0.00239 0.00102 -0.00137 3.08904 D25 -3.13379 -0.00001 -0.00153 0.00033 -0.00120 -3.13499 D26 -0.04497 -0.00002 -0.00307 0.00053 -0.00254 -0.04751 D27 -0.46956 -0.00031 -0.00583 -0.00571 -0.01146 -0.48102 D28 -2.73619 0.00035 0.00445 0.00770 0.01207 -2.72412 D29 2.72641 -0.00033 -0.00435 -0.00594 -0.01022 2.71619 D30 0.45979 0.00034 0.00593 0.00747 0.01331 0.47310 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.011243 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-2.739311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004586 -0.018025 -0.002267 2 6 0 -0.017470 -0.004958 1.384873 3 6 0 1.172460 0.003214 2.096094 4 6 0 2.376521 -0.002949 1.406034 5 6 0 2.385244 -0.016110 0.022394 6 6 0 1.196057 -0.024828 -0.705805 7 7 0 1.210782 0.025082 -2.106577 8 1 0 0.387553 -0.363999 -2.538039 9 1 0 2.047144 -0.356461 -2.519086 10 1 0 3.330896 -0.014949 -0.505399 11 1 0 3.299806 0.002744 1.967992 12 8 0 1.222747 0.015517 3.463370 13 1 0 0.329634 0.026911 3.814598 14 1 0 -0.963351 -0.001295 1.913602 15 1 0 -0.941083 -0.017647 -0.545788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387262 0.000000 3 C 2.406036 1.386302 0.000000 4 C 2.766444 2.394085 1.387798 0.000000 5 C 2.389958 2.762156 2.402384 1.383730 0.000000 6 C 1.391602 2.417432 2.802138 2.419470 1.394458 7 N 2.430452 3.701315 4.202903 3.701104 2.431784 8 H 2.589132 3.960075 4.714457 4.431936 3.266131 9 H 3.264738 4.430247 4.711086 3.954748 2.586363 10 H 3.373217 3.845098 3.380375 2.136481 1.082970 11 H 3.847253 3.368145 2.131199 1.080872 2.149914 12 O 3.676699 2.420477 1.368256 2.358849 3.632178 13 H 3.831734 2.454600 1.914203 3.160983 4.313721 14 H 2.142443 1.083632 2.143598 3.378220 3.845774 15 H 1.082793 2.140251 3.383347 3.849198 3.374505 6 7 8 9 10 6 C 0.000000 7 N 1.401739 0.000000 8 H 2.031206 1.007595 0.000000 9 H 2.030350 1.007591 1.659716 0.000000 10 H 2.144247 2.657114 3.593984 2.412382 0.000000 11 H 3.402309 4.578933 5.377734 4.672479 2.473649 12 O 4.169456 5.569969 6.071120 6.050437 4.494034 13 H 4.602978 5.986379 6.364916 6.573612 5.260389 14 H 3.394832 4.570491 4.666219 5.370097 4.928722 15 H 2.143135 2.658649 2.419565 3.596971 4.272171 11 12 13 14 15 11 H 0.000000 12 O 2.559393 0.000000 13 H 3.497493 0.959761 0.000000 14 H 4.263506 2.679756 2.299216 0.000000 15 H 4.929974 4.555943 4.541990 2.459545 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666687 -1.195818 -0.006355 2 6 0 -0.720511 -1.184186 0.000056 3 6 0 -1.410634 0.018127 0.002687 4 6 0 -0.699383 1.209805 -0.000024 5 6 0 0.684244 1.194076 -0.006296 6 6 0 1.391361 -0.007795 -0.008618 7 7 0 2.791337 -0.017767 -0.078191 8 1 0 3.213599 -0.848850 0.304230 9 1 0 3.223877 0.810823 0.298090 10 1 0 1.228599 2.130258 -0.014226 11 1 0 -1.244959 2.142877 0.002807 12 8 0 -2.776846 0.092568 0.009626 13 1 0 -3.143929 -0.794191 0.002559 14 1 0 -1.265874 -2.120577 0.003177 15 1 0 1.193513 -2.141768 -0.015006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6519302 1.4873686 1.1789185 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9568781531 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000017 -0.000140 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) = -362.809548770 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 0.000168306 -0.000027286 -0.000100305 2 6 0.000189171 0.000001681 -0.000132103 3 6 0.000246191 0.000011336 0.000542082 4 6 -0.000204824 -0.000006990 -0.000680496 5 6 0.000171460 -0.000010266 0.000376128 6 6 -0.000430328 -0.000118459 0.000399601 7 7 0.000101302 0.000697216 -0.000160060 8 1 -0.000073698 -0.000276836 -0.000109795 9 1 0.000069306 -0.000302987 -0.000145521 10 1 0.000018673 0.000030454 -0.000020653 11 1 0.000088108 -0.000001804 0.000077010 12 8 0.000046914 -0.000014536 -0.000128097 13 1 -0.000212752 -0.000005558 0.000029491 14 1 -0.000123449 0.000001221 0.000047563 15 1 -0.000054382 0.000022814 0.000005155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697216 RMS 0.000226922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418983 RMS 0.000119046 Search for a local minimum. Step number 4 out of a maximum of 77 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= -3.16D-05 DEPred=-2.74D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2765D-02 Trust test= 1.16D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01993 0.02103 0.02113 0.02120 0.02123 Eigenvalues --- 0.02127 0.02128 0.02132 0.02134 0.02141 Eigenvalues --- 0.02236 0.02999 0.15335 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16046 0.16399 0.22189 Eigenvalues --- 0.23056 0.23849 0.24859 0.25510 0.33355 Eigenvalues --- 0.33367 0.33391 0.33678 0.40561 0.41828 Eigenvalues --- 0.42418 0.44423 0.44660 0.45996 0.46413 Eigenvalues --- 0.47473 0.50757 0.53098 0.54889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.00714467D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35534 -0.49223 0.13689 Iteration 1 RMS(Cart)= 0.00152135 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 0.00003 0.00059 -0.00015 0.00045 2.62199 R2 2.62975 -0.00020 -0.00092 0.00017 -0.00074 2.62900 R3 2.04618 0.00004 0.00037 -0.00024 0.00013 2.04631 R4 2.61973 0.00007 -0.00032 0.00012 -0.00020 2.61953 R5 2.04777 0.00013 0.00019 0.00015 0.00033 2.04810 R6 2.62256 0.00011 -0.00009 0.00076 0.00067 2.62323 R7 2.58563 -0.00011 0.00028 -0.00011 0.00018 2.58581 R8 2.61487 -0.00028 -0.00034 -0.00042 -0.00076 2.61411 R9 2.04255 0.00012 0.00038 -0.00008 0.00030 2.04285 R10 2.63514 0.00016 0.00040 0.00000 0.00040 2.63554 R11 2.04652 0.00003 0.00014 -0.00002 0.00012 2.04664 R12 2.64890 0.00042 0.00125 0.00060 0.00186 2.65076 R13 1.90408 0.00021 0.00061 0.00008 0.00069 1.90477 R14 1.90407 0.00023 0.00058 0.00018 0.00076 1.90483 R15 1.81369 0.00021 0.00026 0.00015 0.00041 1.81410 A1 2.11014 -0.00001 -0.00021 0.00012 -0.00008 2.11006 A2 2.08735 -0.00002 0.00036 -0.00051 -0.00015 2.08720 A3 2.08569 0.00004 -0.00015 0.00038 0.00023 2.08592 A4 2.10026 0.00012 -0.00014 0.00023 0.00009 2.10035 A5 2.08980 -0.00008 0.00007 -0.00027 -0.00020 2.08960 A6 2.09312 -0.00004 0.00007 0.00004 0.00011 2.09323 A7 2.08241 -0.00023 0.00033 -0.00072 -0.00039 2.08202 A8 2.14631 -0.00015 0.00008 -0.00061 -0.00053 2.14578 A9 2.05447 0.00038 -0.00041 0.00133 0.00091 2.05538 A10 2.09753 0.00013 -0.00024 0.00061 0.00038 2.09791 A11 2.07438 -0.00009 -0.00084 -0.00004 -0.00089 2.07350 A12 2.11127 -0.00004 0.00108 -0.00057 0.00051 2.11178 A13 2.11397 0.00002 -0.00005 -0.00025 -0.00029 2.11368 A14 2.08612 0.00000 0.00029 0.00020 0.00048 2.08661 A15 2.08308 -0.00002 -0.00024 0.00004 -0.00019 2.08288 A16 2.06205 -0.00004 0.00030 0.00000 0.00030 2.06235 A17 2.11075 0.00012 -0.00022 0.00069 0.00046 2.11122 A18 2.10909 -0.00008 -0.00008 -0.00071 -0.00079 2.10830 A19 1.98841 -0.00007 -0.00137 -0.00169 -0.00307 1.98535 A20 1.98707 -0.00002 -0.00162 -0.00099 -0.00262 1.98445 A21 1.93547 -0.00015 -0.00184 -0.00223 -0.00409 1.93139 A22 1.90879 -0.00009 -0.00113 0.00075 -0.00038 1.90841 D1 0.00138 0.00000 -0.00007 0.00015 0.00008 0.00146 D2 -3.14005 0.00000 0.00012 -0.00003 0.00008 -3.13996 D3 -3.13452 0.00001 -0.00022 0.00057 0.00035 -3.13417 D4 0.00724 0.00001 -0.00003 0.00038 0.00035 0.00759 D5 -0.00165 -0.00001 -0.00012 -0.00025 -0.00036 -0.00202 D6 -3.08908 0.00000 -0.00010 0.00035 0.00025 -3.08884 D7 3.13425 -0.00001 0.00003 -0.00066 -0.00063 3.13362 D8 0.04682 -0.00001 0.00005 -0.00007 -0.00002 0.04680 D9 -0.00094 0.00001 0.00014 0.00005 0.00019 -0.00075 D10 -3.14102 0.00001 -0.00014 0.00044 0.00030 -3.14072 D11 3.14048 0.00001 -0.00005 0.00024 0.00019 3.14067 D12 0.00040 0.00001 -0.00033 0.00063 0.00030 0.00070 D13 0.00083 -0.00001 -0.00001 -0.00015 -0.00017 0.00067 D14 -3.14080 -0.00001 0.00000 -0.00022 -0.00022 -3.14102 D15 3.14100 -0.00001 0.00026 -0.00053 -0.00027 3.14072 D16 -0.00064 -0.00001 0.00027 -0.00060 -0.00033 -0.00096 D17 -0.01062 0.00000 0.00017 -0.00005 0.00012 -0.01050 D18 3.13246 0.00000 -0.00012 0.00034 0.00023 3.13269 D19 -0.00117 0.00000 -0.00018 0.00005 -0.00012 -0.00129 D20 3.13537 -0.00001 0.00004 -0.00061 -0.00057 3.13480 D21 3.14047 0.00000 -0.00019 0.00013 -0.00007 3.14040 D22 -0.00618 -0.00001 0.00002 -0.00054 -0.00052 -0.00670 D23 0.00155 0.00001 0.00024 0.00014 0.00038 0.00194 D24 3.08904 0.00001 0.00022 -0.00040 -0.00019 3.08885 D25 -3.13499 0.00002 0.00003 0.00080 0.00083 -3.13416 D26 -0.04751 0.00002 0.00000 0.00026 0.00026 -0.04725 D27 -0.48102 -0.00014 -0.00236 -0.00258 -0.00493 -0.48595 D28 -2.72412 0.00016 0.00298 0.00307 0.00605 -2.71807 D29 2.71619 -0.00014 -0.00235 -0.00199 -0.00434 2.71186 D30 0.47310 0.00017 0.00299 0.00366 0.00664 0.47974 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007042 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-2.939350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004484 -0.017089 -0.002320 2 6 0 -0.017165 -0.004670 1.385066 3 6 0 1.172714 0.003029 2.096166 4 6 0 2.376775 -0.002730 1.405392 5 6 0 2.385404 -0.015214 0.022149 6 6 0 1.195776 -0.023797 -0.705735 7 7 0 1.211092 0.027085 -2.107449 8 1 0 0.388457 -0.366295 -2.536994 9 1 0 2.046341 -0.360188 -2.517845 10 1 0 3.330818 -0.013206 -0.506201 11 1 0 3.299946 0.002802 1.967843 12 8 0 1.222362 0.014341 3.463569 13 1 0 0.328746 0.025339 3.814129 14 1 0 -0.963231 -0.001147 1.913828 15 1 0 -0.941197 -0.016014 -0.545601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387499 0.000000 3 C 2.406209 1.386194 0.000000 4 C 2.766270 2.394027 1.388152 0.000000 5 C 2.390014 2.762244 2.402603 1.383326 0.000000 6 C 1.391209 2.417238 2.802125 2.419103 1.394670 7 N 2.431285 3.702335 4.203860 3.701318 2.432280 8 H 2.588614 3.959527 4.713559 4.430349 3.265007 9 H 3.263659 4.429127 4.710016 3.953321 2.585641 10 H 3.373152 3.845251 3.380828 2.136468 1.083035 11 H 3.847232 3.367924 2.131099 1.081030 2.149985 12 O 3.676755 2.420117 1.368350 2.359884 3.632756 13 H 3.831204 2.453753 1.914203 3.161839 4.314000 14 H 2.142679 1.083809 2.143717 3.378483 3.846037 15 H 1.082860 2.140430 3.383477 3.849089 3.374702 6 7 8 9 10 6 C 0.000000 7 N 1.402721 0.000000 8 H 2.030413 1.007961 0.000000 9 H 2.029867 1.007991 1.658007 0.000000 10 H 2.144373 2.656851 3.592532 2.411843 0.000000 11 H 3.402390 4.579509 5.376482 4.671689 2.474288 12 O 4.169564 5.571044 6.070177 6.049506 4.495044 13 H 4.602535 5.986954 6.363467 6.572112 5.261100 14 H 3.394692 4.571559 4.665856 5.369000 4.929051 15 H 2.142978 2.659619 2.419984 3.596329 4.272198 11 12 13 14 15 11 H 0.000000 12 O 2.560017 0.000000 13 H 3.498186 0.959981 0.000000 14 H 4.263521 2.679320 2.298053 0.000000 15 H 4.930015 4.555805 4.541114 2.459573 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666430 -1.195872 -0.006665 2 6 0 -0.721001 -1.183818 -0.000130 3 6 0 -1.410813 0.018549 0.002677 4 6 0 -0.698666 1.210105 -0.000209 5 6 0 0.684553 1.194074 -0.006625 6 6 0 1.391160 -0.008343 -0.008778 7 7 0 2.792099 -0.017960 -0.078802 8 1 0 3.212239 -0.848474 0.308127 9 1 0 3.222570 0.809494 0.303378 10 1 0 1.229598 2.129925 -0.015229 11 1 0 -1.244591 2.143156 0.002556 12 8 0 -2.777140 0.092565 0.010087 13 1 0 -3.143694 -0.794652 0.003291 14 1 0 -1.266546 -2.120308 0.002949 15 1 0 1.192859 -2.142115 -0.015784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6516141 1.4870507 1.1787430 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9302953587 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000007 0.000074 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) = -362.809553076 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000005190 -0.000012871 0.000044918 2 6 0.000051432 0.000003648 -0.000212184 3 6 0.000210534 -0.000013139 0.000427141 4 6 -0.000180356 -0.000000589 -0.000039675 5 6 0.000001377 0.000011701 0.000092202 6 6 -0.000057692 -0.000037031 0.000039397 7 7 0.000019665 0.000228291 -0.000012150 8 1 -0.000025605 -0.000084005 -0.000058648 9 1 -0.000002203 -0.000104758 -0.000037371 10 1 -0.000014763 0.000011573 0.000030529 11 1 0.000045163 -0.000002985 -0.000024253 12 8 -0.000018486 -0.000004346 -0.000224901 13 1 0.000001224 -0.000005487 -0.000042009 14 1 -0.000017058 0.000001561 -0.000001060 15 1 -0.000008041 0.000008436 0.000018064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427141 RMS 0.000101042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268204 RMS 0.000057184 Search for a local minimum. Step number 5 out of a maximum of 77 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= -4.31D-06 DEPred=-2.94D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9177D-02 Trust test= 1.47D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01846 0.02097 0.02108 0.02120 0.02123 Eigenvalues --- 0.02127 0.02128 0.02130 0.02133 0.02144 Eigenvalues --- 0.02236 0.02452 0.15571 0.15931 0.16000 Eigenvalues --- 0.16000 0.16027 0.16108 0.16377 0.21454 Eigenvalues --- 0.22331 0.23262 0.24867 0.25413 0.33296 Eigenvalues --- 0.33356 0.33401 0.34255 0.40902 0.41752 Eigenvalues --- 0.42551 0.44416 0.44554 0.45783 0.46655 Eigenvalues --- 0.47495 0.50874 0.52737 0.55758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.44298696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32898 -0.28971 -0.10208 0.06282 Iteration 1 RMS(Cart)= 0.00080425 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62199 -0.00007 0.00005 -0.00012 -0.00007 2.62192 R2 2.62900 -0.00006 -0.00033 0.00010 -0.00024 2.62877 R3 2.04631 0.00000 0.00011 -0.00010 0.00001 2.04632 R4 2.61953 0.00011 0.00009 0.00013 0.00022 2.61975 R5 2.04810 0.00001 0.00022 -0.00013 0.00009 2.04819 R6 2.62323 -0.00012 -0.00002 -0.00011 -0.00013 2.62310 R7 2.58581 -0.00027 -0.00013 -0.00044 -0.00057 2.58524 R8 2.61411 -0.00005 -0.00036 0.00016 -0.00020 2.61391 R9 2.04285 0.00003 0.00023 -0.00010 0.00013 2.04298 R10 2.63554 0.00004 0.00023 -0.00008 0.00015 2.63569 R11 2.04664 -0.00003 0.00003 -0.00008 -0.00006 2.04658 R12 2.65076 0.00011 0.00047 0.00015 0.00062 2.65138 R13 1.90477 0.00008 0.00030 0.00004 0.00034 1.90511 R14 1.90483 0.00006 0.00031 -0.00003 0.00028 1.90511 R15 1.81410 -0.00001 0.00023 -0.00023 0.00001 1.81411 A1 2.11006 -0.00002 -0.00007 -0.00006 -0.00014 2.10992 A2 2.08720 -0.00001 -0.00001 -0.00011 -0.00012 2.08708 A3 2.08592 0.00003 0.00009 0.00017 0.00026 2.08617 A4 2.10035 0.00011 0.00037 0.00013 0.00050 2.10085 A5 2.08960 -0.00006 -0.00025 -0.00011 -0.00036 2.08924 A6 2.09323 -0.00004 -0.00012 -0.00001 -0.00014 2.09310 A7 2.08202 -0.00012 -0.00052 -0.00004 -0.00056 2.08146 A8 2.14578 0.00001 -0.00027 0.00025 -0.00002 2.14576 A9 2.05538 0.00011 0.00079 -0.00021 0.00058 2.05596 A10 2.09791 0.00003 0.00027 -0.00010 0.00017 2.09808 A11 2.07350 0.00003 -0.00027 0.00040 0.00013 2.07362 A12 2.11178 -0.00006 0.00000 -0.00030 -0.00030 2.11148 A13 2.11368 0.00007 0.00011 0.00013 0.00024 2.11392 A14 2.08661 -0.00006 -0.00005 -0.00015 -0.00020 2.08641 A15 2.08288 -0.00001 -0.00006 0.00002 -0.00004 2.08284 A16 2.06235 -0.00007 -0.00016 -0.00006 -0.00021 2.06213 A17 2.11122 0.00004 0.00022 0.00003 0.00025 2.11147 A18 2.10830 0.00003 -0.00007 0.00002 -0.00005 2.10825 A19 1.98535 0.00001 -0.00072 -0.00031 -0.00103 1.98432 A20 1.98445 -0.00002 -0.00061 -0.00057 -0.00118 1.98328 A21 1.93139 -0.00006 -0.00141 -0.00050 -0.00190 1.92948 A22 1.90841 -0.00007 -0.00054 0.00003 -0.00051 1.90790 D1 0.00146 0.00000 -0.00002 -0.00007 -0.00008 0.00138 D2 -3.13996 0.00000 0.00004 -0.00008 -0.00005 -3.14001 D3 -3.13417 0.00000 0.00011 -0.00007 0.00004 -3.13413 D4 0.00759 0.00000 0.00016 -0.00008 0.00008 0.00767 D5 -0.00202 0.00000 -0.00020 -0.00009 -0.00029 -0.00231 D6 -3.08884 0.00000 -0.00016 0.00009 -0.00007 -3.08890 D7 3.13362 -0.00001 -0.00033 -0.00009 -0.00042 3.13320 D8 0.04680 -0.00001 -0.00029 0.00009 -0.00019 0.04661 D9 -0.00075 0.00001 0.00021 0.00014 0.00035 -0.00041 D10 -3.14072 0.00000 0.00013 -0.00003 0.00010 -3.14062 D11 3.14067 0.00000 0.00015 0.00016 0.00031 3.14098 D12 0.00070 0.00000 0.00008 -0.00002 0.00006 0.00076 D13 0.00067 0.00000 -0.00017 -0.00006 -0.00023 0.00044 D14 -3.14102 0.00000 -0.00016 -0.00012 -0.00028 -3.14130 D15 3.14072 0.00000 -0.00010 0.00011 0.00001 3.14073 D16 -0.00096 0.00000 -0.00009 0.00005 -0.00005 -0.00101 D17 -0.01050 0.00000 0.00009 0.00009 0.00018 -0.01032 D18 3.13269 0.00000 0.00002 -0.00008 -0.00006 3.13263 D19 -0.00129 0.00000 -0.00006 -0.00010 -0.00016 -0.00145 D20 3.13480 0.00000 -0.00025 -0.00001 -0.00026 3.13454 D21 3.14040 0.00000 -0.00006 -0.00004 -0.00011 3.14029 D22 -0.00670 0.00000 -0.00026 0.00005 -0.00021 -0.00691 D23 0.00194 0.00001 0.00024 0.00018 0.00042 0.00235 D24 3.08885 0.00001 0.00021 -0.00001 0.00020 3.08905 D25 -3.13416 0.00001 0.00043 0.00008 0.00052 -3.13364 D26 -0.04725 0.00001 0.00040 -0.00010 0.00030 -0.04695 D27 -0.48595 -0.00004 -0.00128 -0.00021 -0.00150 -0.48745 D28 -2.71807 0.00006 0.00186 0.00130 0.00316 -2.71491 D29 2.71186 -0.00004 -0.00124 -0.00001 -0.00126 2.71060 D30 0.47974 0.00007 0.00190 0.00149 0.00340 0.48314 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004199 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-6.500566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004427 -0.016649 -0.002359 2 6 0 -0.016797 -0.004530 1.384993 3 6 0 1.172986 0.002808 2.096487 4 6 0 2.376793 -0.002597 1.405402 5 6 0 2.385266 -0.014638 0.022260 6 6 0 1.195663 -0.023317 -0.705815 7 7 0 1.211220 0.027789 -2.107848 8 1 0 0.388714 -0.366994 -2.536768 9 1 0 2.045775 -0.362410 -2.517252 10 1 0 3.330697 -0.012108 -0.505996 11 1 0 3.300251 0.002907 1.967512 12 8 0 1.222213 0.013695 3.463607 13 1 0 0.328309 0.024527 3.813446 14 1 0 -0.962979 -0.000991 1.913647 15 1 0 -0.941331 -0.015246 -0.545322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387460 0.000000 3 C 2.406622 1.386312 0.000000 4 C 2.766261 2.393678 1.388085 0.000000 5 C 2.389820 2.761711 2.402571 1.383221 0.000000 6 C 1.391083 2.417001 2.802516 2.419243 1.394749 7 N 2.431637 3.702568 4.204583 3.701676 2.432599 8 H 2.588539 3.959297 4.713692 4.430119 3.264812 9 H 3.263061 4.428295 4.709749 3.953006 2.585599 10 H 3.372940 3.844687 3.380659 2.136227 1.083006 11 H 3.847293 3.367817 2.131171 1.081097 2.149770 12 O 3.676749 2.419941 1.368049 2.359984 3.632680 13 H 3.830506 2.453024 1.913609 3.161598 4.313432 14 H 2.142462 1.083857 2.143779 3.378223 3.845552 15 H 1.082867 2.140326 3.383757 3.849082 3.374670 6 7 8 9 10 6 C 0.000000 7 N 1.403050 0.000000 8 H 2.030189 1.008139 0.000000 9 H 2.029526 1.008141 1.657183 0.000000 10 H 2.144394 2.657010 3.592388 2.412237 0.000000 11 H 3.402449 4.579653 5.376097 4.671218 2.473740 12 O 4.169671 5.571483 6.069938 6.048998 4.494899 13 H 4.601991 5.986757 6.362559 6.570932 5.260538 14 H 3.394380 4.571694 4.665536 5.368062 4.928534 15 H 2.143028 2.660229 2.420456 3.596086 4.272211 11 12 13 14 15 11 H 0.000000 12 O 2.560597 0.000000 13 H 3.498626 0.959985 0.000000 14 H 4.263572 2.679115 2.297240 0.000000 15 H 4.930079 4.555575 4.540091 2.459105 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666473 -1.195838 -0.006872 2 6 0 -0.720917 -1.183499 -0.000278 3 6 0 -1.411140 0.018767 0.002787 4 6 0 -0.698713 1.210076 -0.000324 5 6 0 0.684398 1.193915 -0.006942 6 6 0 1.391219 -0.008467 -0.008889 7 7 0 2.792490 -0.017823 -0.078898 8 1 0 3.211975 -0.848195 0.309507 9 1 0 3.221917 0.808955 0.306302 10 1 0 1.229327 2.129795 -0.015964 11 1 0 -1.244308 2.143398 0.002379 12 8 0 -2.777188 0.092333 0.010381 13 1 0 -3.143009 -0.795192 0.003670 14 1 0 -1.266339 -2.120117 0.002681 15 1 0 1.192593 -2.142258 -0.016231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524539 1.4868946 1.1786977 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9303927683 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000003 -0.000013 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) = -362.809553823 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000030171 -0.000004149 0.000056095 2 6 -0.000011644 -0.000001878 -0.000070377 3 6 0.000063524 0.000002316 0.000095952 4 6 -0.000034560 -0.000003119 0.000078256 5 6 -0.000048227 0.000007446 -0.000059055 6 6 0.000071504 -0.000007346 -0.000000399 7 7 0.000002654 0.000024520 -0.000012898 8 1 -0.000002240 0.000008084 0.000000783 9 1 -0.000006733 -0.000014371 -0.000003686 10 1 -0.000000738 0.000002035 0.000009596 11 1 0.000005690 -0.000002495 -0.000032390 12 8 -0.000032643 -0.000005613 -0.000091143 13 1 0.000015121 -0.000004942 0.000016559 14 1 0.000005313 -0.000000556 0.000003041 15 1 0.000003151 0.000000065 0.000009665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095952 RMS 0.000034366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076003 RMS 0.000017287 Search for a local minimum. Step number 6 out of a maximum of 77 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= -7.46D-07 DEPred=-6.50D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01650 0.02104 0.02110 0.02120 0.02122 Eigenvalues --- 0.02127 0.02129 0.02130 0.02135 0.02143 Eigenvalues --- 0.02236 0.02598 0.13998 0.15986 0.16000 Eigenvalues --- 0.16005 0.16017 0.16117 0.16867 0.20206 Eigenvalues --- 0.22403 0.23142 0.24870 0.25437 0.33329 Eigenvalues --- 0.33358 0.33436 0.34182 0.41044 0.41724 Eigenvalues --- 0.42652 0.44005 0.44448 0.46163 0.46751 Eigenvalues --- 0.47859 0.50410 0.51643 0.54094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.98271563D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33856 -0.37814 -0.00966 0.07529 -0.02605 Iteration 1 RMS(Cart)= 0.00023344 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 -0.00004 -0.00010 -0.00001 -0.00011 2.62181 R2 2.62877 0.00003 0.00007 0.00000 0.00008 2.62884 R3 2.04632 -0.00001 -0.00006 0.00004 -0.00002 2.04631 R4 2.61975 0.00003 0.00010 0.00000 0.00010 2.61985 R5 2.04819 0.00000 -0.00002 0.00003 0.00001 2.04820 R6 2.62310 -0.00003 -0.00002 -0.00006 -0.00009 2.62302 R7 2.58524 -0.00008 -0.00021 -0.00003 -0.00024 2.58500 R8 2.61391 0.00004 0.00002 0.00008 0.00010 2.61401 R9 2.04298 -0.00001 -0.00003 0.00001 -0.00003 2.04295 R10 2.63569 -0.00005 -0.00003 -0.00009 -0.00012 2.63557 R11 2.04658 -0.00001 -0.00004 0.00003 -0.00001 2.04657 R12 2.65138 0.00002 0.00000 0.00007 0.00008 2.65146 R13 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 R14 1.90511 0.00000 -0.00001 0.00006 0.00004 1.90515 R15 1.81411 -0.00001 -0.00006 0.00005 -0.00001 1.81410 A1 2.10992 0.00001 -0.00001 0.00003 0.00001 2.10993 A2 2.08708 -0.00001 -0.00008 0.00002 -0.00007 2.08701 A3 2.08617 0.00000 0.00010 -0.00004 0.00005 2.08623 A4 2.10085 0.00002 0.00013 0.00000 0.00013 2.10099 A5 2.08924 0.00000 -0.00010 0.00005 -0.00005 2.08919 A6 2.09310 -0.00001 -0.00004 -0.00005 -0.00009 2.09301 A7 2.08146 -0.00002 -0.00016 -0.00001 -0.00017 2.08129 A8 2.14576 0.00000 0.00002 -0.00001 0.00001 2.14576 A9 2.05596 0.00002 0.00014 0.00003 0.00017 2.05613 A10 2.09808 0.00000 0.00005 -0.00001 0.00004 2.09812 A11 2.07362 0.00003 0.00018 0.00007 0.00024 2.07386 A12 2.11148 -0.00003 -0.00023 -0.00006 -0.00028 2.11120 A13 2.11392 0.00002 0.00007 0.00003 0.00010 2.11402 A14 2.08641 -0.00002 -0.00009 -0.00005 -0.00014 2.08627 A15 2.08284 0.00000 0.00002 0.00001 0.00004 2.08288 A16 2.06213 -0.00002 -0.00008 -0.00004 -0.00012 2.06201 A17 2.11147 0.00001 0.00008 -0.00003 0.00005 2.11152 A18 2.10825 0.00001 -0.00001 0.00007 0.00007 2.10832 A19 1.98432 0.00000 -0.00010 -0.00004 -0.00015 1.98417 A20 1.98328 0.00000 -0.00013 -0.00002 -0.00015 1.98313 A21 1.92948 0.00000 -0.00025 0.00000 -0.00025 1.92923 A22 1.90790 0.00004 0.00004 0.00021 0.00025 1.90815 D1 0.00138 0.00000 -0.00002 0.00000 -0.00002 0.00136 D2 -3.14001 0.00000 -0.00003 0.00002 -0.00001 -3.14002 D3 -3.13413 0.00000 0.00003 -0.00007 -0.00004 -3.13417 D4 0.00767 0.00000 0.00001 -0.00004 -0.00003 0.00764 D5 -0.00231 0.00000 -0.00006 0.00004 -0.00002 -0.00233 D6 -3.08890 0.00000 0.00002 0.00004 0.00006 -3.08885 D7 3.13320 0.00000 -0.00010 0.00010 0.00000 3.13320 D8 0.04661 0.00000 -0.00003 0.00011 0.00008 0.04668 D9 -0.00041 0.00000 0.00007 -0.00005 0.00002 -0.00039 D10 -3.14062 0.00000 0.00003 0.00003 0.00007 -3.14056 D11 3.14098 0.00000 0.00009 -0.00008 0.00001 3.14099 D12 0.00076 0.00000 0.00005 0.00001 0.00006 0.00082 D13 0.00044 0.00000 -0.00005 0.00006 0.00001 0.00045 D14 -3.14130 0.00000 -0.00007 0.00004 -0.00003 -3.14133 D15 3.14073 0.00000 -0.00002 -0.00002 -0.00003 3.14070 D16 -0.00101 0.00000 -0.00004 -0.00004 -0.00008 -0.00108 D17 -0.01032 0.00000 0.00003 -0.00002 0.00001 -0.01030 D18 3.13263 0.00000 -0.00001 0.00007 0.00006 3.13269 D19 -0.00145 0.00000 -0.00003 -0.00003 -0.00005 -0.00150 D20 3.13454 0.00000 -0.00006 -0.00003 -0.00009 3.13445 D21 3.14029 0.00000 0.00000 0.00000 -0.00001 3.14028 D22 -0.00691 0.00000 -0.00004 -0.00001 -0.00005 -0.00695 D23 0.00235 0.00000 0.00008 -0.00003 0.00005 0.00241 D24 3.08905 0.00000 0.00001 -0.00003 -0.00002 3.08903 D25 -3.13364 0.00000 0.00011 -0.00002 0.00009 -3.13355 D26 -0.04695 0.00000 0.00004 -0.00003 0.00002 -0.04693 D27 -0.48745 0.00000 -0.00007 0.00043 0.00036 -0.48709 D28 -2.71491 0.00001 0.00049 0.00049 0.00097 -2.71393 D29 2.71060 0.00001 0.00001 0.00044 0.00044 2.71104 D30 0.48314 0.00002 0.00057 0.00049 0.00106 0.48420 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-4.987130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3863 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3881 -DE/DX = 0.0 ! ! R7 R(3,12) 1.368 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3832 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R11 R(5,10) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.403 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0081 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0081 -DE/DX = 0.0 ! ! R15 R(12,13) 0.96 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8895 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.5807 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.5289 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.37 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.7044 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.259 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.943 -DE/DX = 0.0 ! ! A9 A(4,3,12) 117.798 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2111 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8098 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.9792 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1187 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.5424 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.3382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.1516 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.9784 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7938 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.6932 -DE/DX = 0.0 ! ! A20 A(6,7,9) 113.6335 -DE/DX = 0.0 ! ! A21 A(8,7,9) 110.5511 -DE/DX = 0.0 ! ! A22 A(3,12,13) 109.3148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0789 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9092 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.5724 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.4396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1325 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.9811 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 179.5189 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 2.6703 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0232 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9445 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 179.9648 -DE/DX = 0.0 ! ! D12 D(14,2,3,12) 0.0435 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0253 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.983 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9506 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0577 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -0.5911 -DE/DX = 0.0 ! ! D18 D(4,3,12,13) 179.4865 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0831 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.5958 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 179.9254 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) -0.3957 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 0.1349 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 176.9896 -DE/DX = 0.0 ! ! D25 D(10,5,6,1) -179.5446 -DE/DX = 0.0 ! ! D26 D(10,5,6,7) -2.6898 -DE/DX = 0.0 ! ! D27 D(1,6,7,8) -27.9288 -DE/DX = 0.0 ! ! D28 D(1,6,7,9) -155.5528 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 155.3059 -DE/DX = 0.0 ! ! D30 D(5,6,7,9) 27.6819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004427 -0.016649 -0.002359 2 6 0 -0.016797 -0.004530 1.384993 3 6 0 1.172986 0.002808 2.096487 4 6 0 2.376793 -0.002597 1.405402 5 6 0 2.385266 -0.014638 0.022260 6 6 0 1.195663 -0.023317 -0.705815 7 7 0 1.211220 0.027789 -2.107848 8 1 0 0.388714 -0.366994 -2.536768 9 1 0 2.045775 -0.362410 -2.517252 10 1 0 3.330697 -0.012108 -0.505996 11 1 0 3.300251 0.002907 1.967512 12 8 0 1.222213 0.013695 3.463607 13 1 0 0.328309 0.024527 3.813446 14 1 0 -0.962979 -0.000991 1.913647 15 1 0 -0.941331 -0.015246 -0.545322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387460 0.000000 3 C 2.406622 1.386312 0.000000 4 C 2.766261 2.393678 1.388085 0.000000 5 C 2.389820 2.761711 2.402571 1.383221 0.000000 6 C 1.391083 2.417001 2.802516 2.419243 1.394749 7 N 2.431637 3.702568 4.204583 3.701676 2.432599 8 H 2.588539 3.959297 4.713692 4.430119 3.264812 9 H 3.263061 4.428295 4.709749 3.953006 2.585599 10 H 3.372940 3.844687 3.380659 2.136227 1.083006 11 H 3.847293 3.367817 2.131171 1.081097 2.149770 12 O 3.676749 2.419941 1.368049 2.359984 3.632680 13 H 3.830506 2.453024 1.913609 3.161598 4.313432 14 H 2.142462 1.083857 2.143779 3.378223 3.845552 15 H 1.082867 2.140326 3.383757 3.849082 3.374670 6 7 8 9 10 6 C 0.000000 7 N 1.403050 0.000000 8 H 2.030189 1.008139 0.000000 9 H 2.029526 1.008141 1.657183 0.000000 10 H 2.144394 2.657010 3.592388 2.412237 0.000000 11 H 3.402449 4.579653 5.376097 4.671218 2.473740 12 O 4.169671 5.571483 6.069938 6.048998 4.494899 13 H 4.601991 5.986757 6.362559 6.570932 5.260538 14 H 3.394380 4.571694 4.665536 5.368062 4.928534 15 H 2.143028 2.660229 2.420456 3.596086 4.272211 11 12 13 14 15 11 H 0.000000 12 O 2.560597 0.000000 13 H 3.498626 0.959985 0.000000 14 H 4.263572 2.679115 2.297240 0.000000 15 H 4.930079 4.555575 4.540091 2.459105 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666473 -1.195838 -0.006872 2 6 0 -0.720917 -1.183499 -0.000278 3 6 0 -1.411140 0.018767 0.002787 4 6 0 -0.698713 1.210076 -0.000324 5 6 0 0.684398 1.193915 -0.006942 6 6 0 1.391219 -0.008467 -0.008889 7 7 0 2.792490 -0.017823 -0.078898 8 1 0 3.211975 -0.848195 0.309507 9 1 0 3.221917 0.808955 0.306302 10 1 0 1.229327 2.129795 -0.015964 11 1 0 -1.244308 2.143398 0.002379 12 8 0 -2.777188 0.092333 0.010381 13 1 0 -3.143009 -0.795192 0.003670 14 1 0 -1.266339 -2.120117 0.002681 15 1 0 1.192593 -2.142258 -0.016231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524539 1.4868946 1.1786977 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64337 -14.74424 -10.59166 -10.57408 -10.53997 Alpha occ. eigenvalues -- -10.53749 -10.53655 -10.53439 -1.17672 -1.02396 Alpha occ. eigenvalues -- -0.93992 -0.84607 -0.81489 -0.71233 -0.68293 Alpha occ. eigenvalues -- -0.62185 -0.59099 -0.57355 -0.52529 -0.50478 Alpha occ. eigenvalues -- -0.48964 -0.48798 -0.46446 -0.44599 -0.43402 Alpha occ. eigenvalues -- -0.39744 -0.35831 -0.30908 -0.24462 Alpha virt. eigenvalues -- 0.02313 0.05564 0.06594 0.07029 0.09686 Alpha virt. eigenvalues -- 0.09778 0.13087 0.14839 0.17123 0.21115 Alpha virt. eigenvalues -- 0.22353 0.24177 0.26634 0.29471 0.31297 Alpha virt. eigenvalues -- 0.32210 0.32867 0.35740 0.35837 0.36646 Alpha virt. eigenvalues -- 0.37249 0.38848 0.39821 0.40360 0.42400 Alpha virt. eigenvalues -- 0.43117 0.43962 0.44152 0.45258 0.47452 Alpha virt. eigenvalues -- 0.48147 0.48420 0.49915 0.50809 0.51359 Alpha virt. eigenvalues -- 0.51772 0.52762 0.53146 0.53756 0.55691 Alpha virt. eigenvalues -- 0.58071 0.59667 0.60661 0.62998 0.67268 Alpha virt. eigenvalues -- 0.68181 0.68608 0.71851 0.72002 0.72172 Alpha virt. eigenvalues -- 0.74668 0.75978 0.78260 0.78930 0.79820 Alpha virt. eigenvalues -- 0.80702 0.82412 0.83996 0.85628 0.88369 Alpha virt. eigenvalues -- 0.88920 0.90249 0.91594 0.93549 0.96039 Alpha virt. eigenvalues -- 0.99560 1.00378 1.03029 1.03979 1.05116 Alpha virt. eigenvalues -- 1.07779 1.08780 1.10002 1.12383 1.13037 Alpha virt. eigenvalues -- 1.15391 1.16574 1.19164 1.22457 1.24734 Alpha virt. eigenvalues -- 1.27161 1.28186 1.28705 1.29445 1.30867 Alpha virt. eigenvalues -- 1.34705 1.35092 1.35441 1.37459 1.39606 Alpha virt. eigenvalues -- 1.40804 1.41920 1.42433 1.45970 1.47124 Alpha virt. eigenvalues -- 1.51102 1.53190 1.54046 1.55670 1.56396 Alpha virt. eigenvalues -- 1.66990 1.68414 1.68952 1.72360 1.73604 Alpha virt. eigenvalues -- 1.77451 1.79438 1.80758 1.92023 1.92673 Alpha virt. eigenvalues -- 1.96630 1.96775 2.04523 2.06145 2.09330 Alpha virt. eigenvalues -- 2.11599 2.16571 2.17733 2.19046 2.20879 Alpha virt. eigenvalues -- 2.21528 2.25013 2.25505 2.27006 2.30721 Alpha virt. eigenvalues -- 2.33359 2.35628 2.40867 2.44301 2.45895 Alpha virt. eigenvalues -- 2.48036 2.50262 2.51408 2.55212 2.56156 Alpha virt. eigenvalues -- 2.58512 2.60431 2.64230 2.66487 2.67776 Alpha virt. eigenvalues -- 2.68407 2.72673 2.73119 2.73394 2.75506 Alpha virt. eigenvalues -- 2.76531 2.77163 2.77314 2.84937 2.85340 Alpha virt. eigenvalues -- 2.86241 2.88837 2.92249 2.94115 2.95890 Alpha virt. eigenvalues -- 2.96174 2.98531 3.00235 3.01662 3.04151 Alpha virt. eigenvalues -- 3.05211 3.06561 3.07295 3.07852 3.09363 Alpha virt. eigenvalues -- 3.10185 3.10342 3.12475 3.13029 3.13518 Alpha virt. eigenvalues -- 3.14067 3.16412 3.16618 3.19747 3.20524 Alpha virt. eigenvalues -- 3.26856 3.28188 3.29252 3.30050 3.30798 Alpha virt. eigenvalues -- 3.33070 3.33314 3.35767 3.37842 3.38485 Alpha virt. eigenvalues -- 3.39416 3.40664 3.41693 3.44036 3.45005 Alpha virt. eigenvalues -- 3.48463 3.52371 3.53141 3.54789 3.57222 Alpha virt. eigenvalues -- 3.60631 3.62575 3.65148 3.67322 3.67738 Alpha virt. eigenvalues -- 3.68631 3.71805 3.73262 3.74119 3.75544 Alpha virt. eigenvalues -- 3.75599 3.76297 3.77311 3.80094 3.80149 Alpha virt. eigenvalues -- 3.84131 3.84739 3.85255 3.85650 3.86337 Alpha virt. eigenvalues -- 3.88763 3.90630 3.94687 3.95204 3.95643 Alpha virt. eigenvalues -- 3.97092 3.97774 4.02667 4.06060 4.07344 Alpha virt. eigenvalues -- 4.08568 4.09282 4.13104 4.16179 4.17233 Alpha virt. eigenvalues -- 4.18358 4.21030 4.23299 4.23448 4.26236 Alpha virt. eigenvalues -- 4.26968 4.28795 4.29916 4.30863 4.33041 Alpha virt. eigenvalues -- 4.34201 4.35263 4.37358 4.39733 4.41466 Alpha virt. eigenvalues -- 4.51569 4.53826 4.59876 4.60669 4.63069 Alpha virt. eigenvalues -- 4.65256 4.68824 4.70545 4.72020 4.74198 Alpha virt. eigenvalues -- 4.78131 4.80940 4.84497 4.87060 4.90695 Alpha virt. eigenvalues -- 4.95244 4.98136 5.00069 5.00431 5.02663 Alpha virt. eigenvalues -- 5.08430 5.12866 5.13976 5.20064 5.27827 Alpha virt. eigenvalues -- 5.34003 5.35935 5.38697 5.48305 5.53306 Alpha virt. eigenvalues -- 5.54664 5.57212 5.60111 5.68280 5.74676 Alpha virt. eigenvalues -- 5.76476 5.84257 5.85712 5.90555 5.94953 Alpha virt. eigenvalues -- 5.99180 6.08190 6.10676 6.20669 6.33098 Alpha virt. eigenvalues -- 6.44515 6.50391 6.61010 6.64738 6.68976 Alpha virt. eigenvalues -- 6.77970 6.80308 6.85283 7.05786 7.26470 Alpha virt. eigenvalues -- 7.41719 8.47269 12.05881 12.34585 12.71224 Alpha virt. eigenvalues -- 12.86642 13.42313 13.66042 15.49716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171998 0.302221 -0.013960 -0.037643 -0.026401 0.439031 2 C 0.302221 5.253415 0.422769 -0.031545 -0.038579 -0.036007 3 C -0.013960 0.422769 4.762648 0.493733 -0.068100 -0.037021 4 C -0.037643 -0.031545 0.493733 4.943128 0.517190 -0.068851 5 C -0.026401 -0.038579 -0.068100 0.517190 4.980072 0.458125 6 C 0.439031 -0.036007 -0.037021 -0.068851 0.458125 4.898317 7 N -0.075025 0.004647 0.000196 0.003862 -0.073914 0.347477 8 H -0.004934 0.000641 0.000106 -0.000719 0.004538 -0.046271 9 H 0.004303 -0.000632 -0.000005 0.000761 -0.004986 -0.046032 10 H 0.008085 -0.002101 0.008310 -0.038061 0.426912 -0.066547 11 H -0.004458 0.013115 -0.064212 0.420698 -0.046877 0.009964 12 O 0.014035 -0.095102 0.395566 -0.062149 0.004159 -0.001177 13 H 0.003993 -0.005415 -0.049232 0.003346 -0.000576 -0.000299 14 H -0.037300 0.425530 -0.061672 0.005726 -0.000497 0.007022 15 H 0.414857 -0.025709 0.004858 -0.000424 0.006260 -0.060412 7 8 9 10 11 12 1 C -0.075025 -0.004934 0.004303 0.008085 -0.004458 0.014035 2 C 0.004647 0.000641 -0.000632 -0.002101 0.013115 -0.095102 3 C 0.000196 0.000106 -0.000005 0.008310 -0.064212 0.395566 4 C 0.003862 -0.000719 0.000761 -0.038061 0.420698 -0.062149 5 C -0.073914 0.004538 -0.004986 0.426912 -0.046877 0.004159 6 C 0.347477 -0.046271 -0.046032 -0.066547 0.009964 -0.001177 7 N 6.450785 0.388293 0.388445 -0.006297 -0.000107 -0.000002 8 H 0.388293 0.524016 -0.047275 -0.000343 0.000023 0.000000 9 H 0.388445 -0.047275 0.523500 0.002732 -0.000032 -0.000001 10 H -0.006297 -0.000343 0.002732 0.584054 -0.010976 -0.000093 11 H -0.000107 0.000023 -0.000032 -0.010976 0.564192 0.005219 12 O -0.000002 0.000000 -0.000001 -0.000093 0.005219 7.753244 13 H -0.000002 0.000000 0.000000 0.000041 -0.000963 0.346047 14 H -0.000155 -0.000050 0.000028 0.000056 -0.000337 -0.005474 15 H -0.005741 0.002807 -0.000356 -0.000360 0.000061 -0.000081 13 14 15 1 C 0.003993 -0.037300 0.414857 2 C -0.005415 0.425530 -0.025709 3 C -0.049232 -0.061672 0.004858 4 C 0.003346 0.005726 -0.000424 5 C -0.000576 -0.000497 0.006260 6 C -0.000299 0.007022 -0.060412 7 N -0.000002 -0.000155 -0.005741 8 H 0.000000 -0.000050 0.002807 9 H 0.000000 0.000028 -0.000356 10 H 0.000041 0.000056 -0.000360 11 H -0.000963 -0.000337 0.000061 12 O 0.346047 -0.005474 -0.000081 13 H 0.446814 0.003487 -0.000005 14 H 0.003487 0.587986 -0.009939 15 H -0.000005 -0.009939 0.580155 Mulliken charges: 1 1 C -0.158802 2 C -0.187248 3 C 0.206015 4 C -0.149050 5 C -0.137328 6 C 0.202681 7 N -0.422460 8 H 0.179168 9 H 0.179551 10 H 0.094589 11 H 0.114691 12 O -0.354189 13 H 0.252763 14 H 0.085589 15 H 0.094031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064771 2 C -0.101659 3 C 0.206015 4 C -0.034360 5 C -0.042739 6 C 0.202681 7 N -0.063742 12 O -0.101426 Electronic spatial extent (au): = 965.9066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0886 Y= -1.2942 Z= 1.0319 Tot= 1.9811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6572 YY= -40.2499 ZZ= -51.6428 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5261 YY= 3.9334 ZZ= -7.4595 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5388 YYY= -0.4836 ZZZ= 0.7566 XYY= -0.6572 XXY= -16.6855 XXZ= 13.1488 XZZ= -3.5815 YZZ= 0.0145 YYZ= 0.6288 XYZ= -0.0776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9167 YYYY= -281.8853 ZZZZ= -56.8977 XXXY= 56.8120 XXXZ= 45.8820 YYYX= 3.1402 YYYZ= -0.0562 ZZZX= 2.8614 ZZZY= -0.0206 XXYY= -156.5016 XXZZ= -166.6892 YYZZ= -67.7309 XXYZ= -0.3530 YYXZ= 2.6718 ZZXY= 0.5100 N-N= 3.459303927683D+02 E-N=-1.537431323387D+03 KE= 3.608090844615D+02 B after Tr= 0.003560 0.003939 0.006734 Rot= 1.000000 -0.000342 0.000530 0.000178 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,5,A9,6,D8,0 O,3,B11,4,A10,5,D9,0 H,12,B12,3,A11,4,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.38745988 B2=1.38631177 B3=1.38808493 B4=1.3832208 B5=1.39108278 B6=1.40304952 B7=1.0081388 B8=1.00814122 B9=1.08300564 B10=1.08109732 B11=1.36804896 B12=0.95998457 B13=1.08385736 B14=1.08286683 A1=120.37001428 A2=119.25902397 A3=120.21106764 A4=120.88951328 A5=120.97839065 A6=113.69319707 A7=113.63351047 A8=119.33819691 A9=120.97916338 A10=117.79796501 A11=109.31475428 A12=119.70441609 A13=119.5806501 D1=-0.0232212 D2=0.02529886 D3=0.07885621 D4=-176.98111337 D5=-27.92877314 D6=-155.55277304 D7=-179.54456403 D8=179.92541479 D9=179.95060283 D10=179.486536 D11=-179.90919425 D12=-179.57238216 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\C6H7N1O1\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\6. Aminophenol (C 6H7ON)\\0,1\C,-0.0051589818,-0.0175384066,-0.0011182157\C,-0.017529220 9,-0.0054193269,1.386233591\C,1.1722535421,0.0019178423,2.0977274164\C ,2.3760610603,-0.0034864722,1.4066427418\C,2.3845335674,-0.0155274776, 0.0235003051\C,1.1949307693,-0.0242066191,-0.7045749838\N,1.2104883044 ,0.0268991217,-2.1066071255\H,0.3879814822,-0.3678836141,-2.5355278134 \H,2.0450430596,-0.3632995769,-2.516011641\H,3.3299651994,-0.012997696 4,-0.5047551715\H,3.2995186912,0.0020174753,1.9687522815\O,1.221481135 8,0.0128053636,3.4648470361\H,0.3275765919,0.023637082,3.8146865813\H, -0.9637109103,-0.0018807859,1.914887034\H,-0.9420633439,-0.0161361376, -0.5440812122\\Version=EM64L-G09RevD.01\State=1-A\HF=-362.8095538\RMSD =2.498e-09\RMSF=3.437e-05\Dipole=-0.5011849,-0.4121888,-0.4317724\Quad rupole=3.0543134,-5.4665122,2.4121988,-0.0708978,-3.6427494,2.9982095\ PG=C01 [X(C6H7N1O1)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 1 hours 40 minutes 44.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:51:14 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-5066/567370/Gau-6604.chk" ----------------------- 6. Aminophenol (C6H7ON) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0044268219,-0.0166486652,-0.0023586173 C,0,-0.016797061,-0.0045295855,1.3849931894 C,0,1.172985702,0.0028075838,2.0964870148 C,0,2.3767932202,-0.0025967308,1.4054023402 C,0,2.3852657273,-0.0146377362,0.0222599035 C,0,1.1956629292,-0.0233168776,-0.7058153854 N,0,1.2112204643,0.0277888631,-2.1078475271 H,0,0.3887136421,-0.3669938727,-2.5367682151 H,0,2.0457752195,-0.3624098354,-2.5172520427 H,0,3.3306973593,-0.0121079549,-0.5059955731 H,0,3.3002508511,0.0029072168,1.9675118799 O,0,1.2222132957,0.0136951051,3.4636066345 H,0,0.3283087518,0.0245268234,3.8134461797 H,0,-0.9629787503,-0.0009910444,1.9136466323 H,0,-0.9413311839,-0.0152463961,-0.5453216138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3911 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3863 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3881 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.368 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3832 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3947 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.083 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.403 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0081 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0081 calculate D2E/DX2 analytically ! ! R15 R(12,13) 0.96 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8895 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.5807 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.5289 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.37 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.7044 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9256 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.259 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 122.943 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 117.798 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2111 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.8098 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.9792 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1187 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.5424 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.3382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.1516 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.9784 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.7938 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 113.6932 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 113.6335 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 110.5511 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 109.3148 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0789 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9092 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -179.5724 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.4396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1325 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -176.9811 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 179.5189 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 2.6703 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0232 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9445 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 179.9648 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,12) 0.0435 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0253 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.983 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9506 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.0577 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -0.5911 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,13) 179.4865 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0831 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.5958 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 179.9254 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) -0.3957 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,1) 0.1349 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 176.9896 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,1) -179.5446 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,7) -2.6898 calculate D2E/DX2 analytically ! ! D27 D(1,6,7,8) -27.9288 calculate D2E/DX2 analytically ! ! D28 D(1,6,7,9) -155.5528 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 155.3059 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,9) 27.6819 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 -0.004427 -0.016649 -0.002359 2 6 0 -0.016797 -0.004530 1.384993 3 6 0 1.172986 0.002808 2.096487 4 6 0 2.376793 -0.002597 1.405402 5 6 0 2.385266 -0.014638 0.022260 6 6 0 1.195663 -0.023317 -0.705815 7 7 0 1.211220 0.027789 -2.107848 8 1 0 0.388714 -0.366994 -2.536768 9 1 0 2.045775 -0.362410 -2.517252 10 1 0 3.330697 -0.012108 -0.505996 11 1 0 3.300251 0.002907 1.967512 12 8 0 1.222213 0.013695 3.463607 13 1 0 0.328309 0.024527 3.813446 14 1 0 -0.962979 -0.000991 1.913647 15 1 0 -0.941331 -0.015246 -0.545322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387460 0.000000 3 C 2.406622 1.386312 0.000000 4 C 2.766261 2.393678 1.388085 0.000000 5 C 2.389820 2.761711 2.402571 1.383221 0.000000 6 C 1.391083 2.417001 2.802516 2.419243 1.394749 7 N 2.431637 3.702568 4.204583 3.701676 2.432599 8 H 2.588539 3.959297 4.713692 4.430119 3.264812 9 H 3.263061 4.428295 4.709749 3.953006 2.585599 10 H 3.372940 3.844687 3.380659 2.136227 1.083006 11 H 3.847293 3.367817 2.131171 1.081097 2.149770 12 O 3.676749 2.419941 1.368049 2.359984 3.632680 13 H 3.830506 2.453024 1.913609 3.161598 4.313432 14 H 2.142462 1.083857 2.143779 3.378223 3.845552 15 H 1.082867 2.140326 3.383757 3.849082 3.374670 6 7 8 9 10 6 C 0.000000 7 N 1.403050 0.000000 8 H 2.030189 1.008139 0.000000 9 H 2.029526 1.008141 1.657183 0.000000 10 H 2.144394 2.657010 3.592388 2.412237 0.000000 11 H 3.402449 4.579653 5.376097 4.671218 2.473740 12 O 4.169671 5.571483 6.069938 6.048998 4.494899 13 H 4.601991 5.986757 6.362559 6.570932 5.260538 14 H 3.394380 4.571694 4.665536 5.368062 4.928534 15 H 2.143028 2.660229 2.420456 3.596086 4.272211 11 12 13 14 15 11 H 0.000000 12 O 2.560597 0.000000 13 H 3.498626 0.959985 0.000000 14 H 4.263572 2.679115 2.297240 0.000000 15 H 4.930079 4.555575 4.540091 2.459105 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666473 -1.195838 -0.006872 2 6 0 -0.720917 -1.183499 -0.000278 3 6 0 -1.411140 0.018767 0.002787 4 6 0 -0.698713 1.210076 -0.000324 5 6 0 0.684398 1.193915 -0.006942 6 6 0 1.391219 -0.008467 -0.008889 7 7 0 2.792490 -0.017823 -0.078898 8 1 0 3.211975 -0.848195 0.309507 9 1 0 3.221917 0.808955 0.306302 10 1 0 1.229327 2.129795 -0.015964 11 1 0 -1.244308 2.143398 0.002379 12 8 0 -2.777188 0.092333 0.010381 13 1 0 -3.143009 -0.795192 0.003670 14 1 0 -1.266339 -2.120117 0.002681 15 1 0 1.192593 -2.142258 -0.016231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524539 1.4868946 1.1786977 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9303927683 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-5066/567370/Gau-6604.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) = -362.809553823 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 338 NOA= 29 NOB= 29 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.30514655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 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. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.87D-14 2.08D-09 XBig12= 7.47D+01 5.38D+00. AX will form 45 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 1 Test12= 1.87D-14 2.08D-09 XBig12= 8.78D+00 4.53D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 2 Test12= 1.87D-14 2.08D-09 XBig12= 1.61D-01 7.39D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 3 Test12= 1.87D-14 2.08D-09 XBig12= 1.75D-03 8.65D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 4 Test12= 1.87D-14 2.08D-09 XBig12= 1.37D-05 7.30D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 5 Test12= 1.87D-14 2.08D-09 XBig12= 6.09D-08 2.71D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 37 vectors produced by pass 6 Test12= 1.87D-14 2.08D-09 XBig12= 2.59D-10 1.51D-06. 10 vectors produced by pass 7 Test12= 1.87D-14 2.08D-09 XBig12= 1.21D-12 9.84D-08. 3 vectors produced by pass 8 Test12= 1.87D-14 2.08D-09 XBig12= 5.54D-15 6.70D-09. 2 vectors produced by pass 9 Test12= 1.87D-14 2.08D-09 XBig12= 2.71D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 322 with 48 vectors. Isotropic polarizability for W= 0.000000 77.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64337 -14.74424 -10.59166 -10.57408 -10.53997 Alpha occ. eigenvalues -- -10.53749 -10.53655 -10.53439 -1.17672 -1.02396 Alpha occ. eigenvalues -- -0.93992 -0.84607 -0.81489 -0.71233 -0.68293 Alpha occ. eigenvalues -- -0.62185 -0.59099 -0.57355 -0.52529 -0.50478 Alpha occ. eigenvalues -- -0.48964 -0.48798 -0.46446 -0.44599 -0.43402 Alpha occ. eigenvalues -- -0.39744 -0.35831 -0.30908 -0.24462 Alpha virt. eigenvalues -- 0.02313 0.05564 0.06594 0.07029 0.09686 Alpha virt. eigenvalues -- 0.09778 0.13087 0.14839 0.17123 0.21115 Alpha virt. eigenvalues -- 0.22353 0.24177 0.26634 0.29471 0.31297 Alpha virt. eigenvalues -- 0.32210 0.32867 0.35740 0.35837 0.36646 Alpha virt. eigenvalues -- 0.37249 0.38848 0.39821 0.40360 0.42400 Alpha virt. eigenvalues -- 0.43117 0.43962 0.44152 0.45258 0.47452 Alpha virt. eigenvalues -- 0.48147 0.48420 0.49915 0.50809 0.51359 Alpha virt. eigenvalues -- 0.51772 0.52762 0.53146 0.53756 0.55691 Alpha virt. eigenvalues -- 0.58071 0.59667 0.60661 0.62998 0.67268 Alpha virt. eigenvalues -- 0.68181 0.68608 0.71851 0.72002 0.72172 Alpha virt. eigenvalues -- 0.74668 0.75978 0.78260 0.78930 0.79820 Alpha virt. eigenvalues -- 0.80702 0.82412 0.83996 0.85628 0.88369 Alpha virt. eigenvalues -- 0.88920 0.90249 0.91594 0.93549 0.96039 Alpha virt. eigenvalues -- 0.99560 1.00378 1.03029 1.03979 1.05116 Alpha virt. eigenvalues -- 1.07779 1.08780 1.10002 1.12383 1.13037 Alpha virt. eigenvalues -- 1.15391 1.16574 1.19164 1.22457 1.24734 Alpha virt. eigenvalues -- 1.27161 1.28186 1.28705 1.29445 1.30867 Alpha virt. eigenvalues -- 1.34705 1.35092 1.35441 1.37459 1.39606 Alpha virt. eigenvalues -- 1.40804 1.41920 1.42433 1.45970 1.47124 Alpha virt. eigenvalues -- 1.51102 1.53190 1.54046 1.55670 1.56396 Alpha virt. eigenvalues -- 1.66990 1.68414 1.68952 1.72360 1.73604 Alpha virt. eigenvalues -- 1.77451 1.79438 1.80758 1.92023 1.92673 Alpha virt. eigenvalues -- 1.96630 1.96775 2.04523 2.06145 2.09330 Alpha virt. eigenvalues -- 2.11599 2.16571 2.17733 2.19046 2.20879 Alpha virt. eigenvalues -- 2.21528 2.25013 2.25505 2.27006 2.30721 Alpha virt. eigenvalues -- 2.33359 2.35628 2.40867 2.44301 2.45895 Alpha virt. eigenvalues -- 2.48036 2.50262 2.51408 2.55212 2.56156 Alpha virt. eigenvalues -- 2.58512 2.60431 2.64230 2.66487 2.67776 Alpha virt. eigenvalues -- 2.68407 2.72673 2.73119 2.73394 2.75506 Alpha virt. eigenvalues -- 2.76531 2.77163 2.77314 2.84937 2.85340 Alpha virt. eigenvalues -- 2.86241 2.88837 2.92249 2.94115 2.95890 Alpha virt. eigenvalues -- 2.96174 2.98531 3.00235 3.01662 3.04151 Alpha virt. eigenvalues -- 3.05211 3.06561 3.07295 3.07852 3.09363 Alpha virt. eigenvalues -- 3.10185 3.10342 3.12475 3.13029 3.13518 Alpha virt. eigenvalues -- 3.14067 3.16412 3.16618 3.19747 3.20524 Alpha virt. eigenvalues -- 3.26856 3.28188 3.29252 3.30050 3.30798 Alpha virt. eigenvalues -- 3.33070 3.33314 3.35767 3.37842 3.38485 Alpha virt. eigenvalues -- 3.39416 3.40664 3.41693 3.44036 3.45005 Alpha virt. eigenvalues -- 3.48463 3.52371 3.53141 3.54789 3.57222 Alpha virt. eigenvalues -- 3.60631 3.62575 3.65148 3.67322 3.67738 Alpha virt. eigenvalues -- 3.68631 3.71805 3.73262 3.74119 3.75544 Alpha virt. eigenvalues -- 3.75599 3.76297 3.77311 3.80094 3.80149 Alpha virt. eigenvalues -- 3.84131 3.84739 3.85255 3.85650 3.86337 Alpha virt. eigenvalues -- 3.88763 3.90630 3.94687 3.95204 3.95643 Alpha virt. eigenvalues -- 3.97092 3.97774 4.02667 4.06060 4.07344 Alpha virt. eigenvalues -- 4.08568 4.09282 4.13104 4.16179 4.17233 Alpha virt. eigenvalues -- 4.18358 4.21030 4.23299 4.23448 4.26236 Alpha virt. eigenvalues -- 4.26968 4.28795 4.29916 4.30863 4.33041 Alpha virt. eigenvalues -- 4.34201 4.35263 4.37358 4.39733 4.41466 Alpha virt. eigenvalues -- 4.51569 4.53826 4.59876 4.60669 4.63069 Alpha virt. eigenvalues -- 4.65256 4.68824 4.70545 4.72020 4.74198 Alpha virt. eigenvalues -- 4.78131 4.80940 4.84497 4.87060 4.90695 Alpha virt. eigenvalues -- 4.95244 4.98136 5.00069 5.00431 5.02663 Alpha virt. eigenvalues -- 5.08430 5.12866 5.13976 5.20064 5.27827 Alpha virt. eigenvalues -- 5.34003 5.35935 5.38697 5.48305 5.53306 Alpha virt. eigenvalues -- 5.54664 5.57212 5.60111 5.68280 5.74676 Alpha virt. eigenvalues -- 5.76476 5.84257 5.85712 5.90555 5.94953 Alpha virt. eigenvalues -- 5.99180 6.08190 6.10676 6.20669 6.33098 Alpha virt. eigenvalues -- 6.44515 6.50391 6.61010 6.64738 6.68976 Alpha virt. eigenvalues -- 6.77970 6.80308 6.85283 7.05786 7.26470 Alpha virt. eigenvalues -- 7.41719 8.47269 12.05881 12.34585 12.71224 Alpha virt. eigenvalues -- 12.86642 13.42313 13.66042 15.49716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171998 0.302221 -0.013960 -0.037643 -0.026401 0.439031 2 C 0.302221 5.253415 0.422769 -0.031545 -0.038579 -0.036007 3 C -0.013960 0.422769 4.762648 0.493733 -0.068100 -0.037021 4 C -0.037643 -0.031545 0.493733 4.943128 0.517190 -0.068851 5 C -0.026401 -0.038579 -0.068100 0.517190 4.980072 0.458125 6 C 0.439031 -0.036007 -0.037021 -0.068851 0.458125 4.898317 7 N -0.075025 0.004647 0.000196 0.003862 -0.073914 0.347477 8 H -0.004934 0.000641 0.000106 -0.000719 0.004538 -0.046271 9 H 0.004303 -0.000632 -0.000005 0.000761 -0.004986 -0.046032 10 H 0.008085 -0.002101 0.008310 -0.038061 0.426912 -0.066547 11 H -0.004458 0.013115 -0.064212 0.420698 -0.046877 0.009964 12 O 0.014035 -0.095102 0.395566 -0.062149 0.004159 -0.001177 13 H 0.003993 -0.005415 -0.049232 0.003346 -0.000576 -0.000299 14 H -0.037300 0.425530 -0.061672 0.005726 -0.000497 0.007022 15 H 0.414857 -0.025709 0.004858 -0.000424 0.006260 -0.060412 7 8 9 10 11 12 1 C -0.075025 -0.004934 0.004303 0.008085 -0.004458 0.014035 2 C 0.004647 0.000641 -0.000632 -0.002101 0.013115 -0.095102 3 C 0.000196 0.000106 -0.000005 0.008310 -0.064212 0.395566 4 C 0.003862 -0.000719 0.000761 -0.038061 0.420698 -0.062149 5 C -0.073914 0.004538 -0.004986 0.426912 -0.046877 0.004159 6 C 0.347477 -0.046271 -0.046032 -0.066547 0.009964 -0.001177 7 N 6.450785 0.388293 0.388445 -0.006297 -0.000107 -0.000002 8 H 0.388293 0.524016 -0.047275 -0.000343 0.000023 0.000000 9 H 0.388445 -0.047275 0.523500 0.002732 -0.000032 -0.000001 10 H -0.006297 -0.000343 0.002732 0.584054 -0.010976 -0.000093 11 H -0.000107 0.000023 -0.000032 -0.010976 0.564192 0.005219 12 O -0.000002 0.000000 -0.000001 -0.000093 0.005219 7.753244 13 H -0.000002 0.000000 0.000000 0.000041 -0.000963 0.346047 14 H -0.000155 -0.000050 0.000028 0.000056 -0.000337 -0.005474 15 H -0.005741 0.002807 -0.000356 -0.000360 0.000061 -0.000081 13 14 15 1 C 0.003993 -0.037300 0.414857 2 C -0.005415 0.425530 -0.025709 3 C -0.049232 -0.061672 0.004858 4 C 0.003346 0.005726 -0.000424 5 C -0.000576 -0.000497 0.006260 6 C -0.000299 0.007022 -0.060412 7 N -0.000002 -0.000155 -0.005741 8 H 0.000000 -0.000050 0.002807 9 H 0.000000 0.000028 -0.000356 10 H 0.000041 0.000056 -0.000360 11 H -0.000963 -0.000337 0.000061 12 O 0.346047 -0.005474 -0.000081 13 H 0.446814 0.003487 -0.000005 14 H 0.003487 0.587986 -0.009939 15 H -0.000005 -0.009939 0.580155 Mulliken charges: 1 1 C -0.158802 2 C -0.187248 3 C 0.206015 4 C -0.149051 5 C -0.137328 6 C 0.202681 7 N -0.422460 8 H 0.179168 9 H 0.179551 10 H 0.094589 11 H 0.114691 12 O -0.354189 13 H 0.252763 14 H 0.085589 15 H 0.094031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064771 2 C -0.101659 3 C 0.206015 4 C -0.034360 5 C -0.042739 6 C 0.202681 7 N -0.063742 12 O -0.101426 APT charges: 1 1 C -0.078933 2 C -0.059819 3 C 0.438516 4 C -0.045287 5 C -0.059921 6 C 0.378672 7 N -0.653875 8 H 0.177540 9 H 0.178729 10 H 0.035669 11 H 0.060881 12 O -0.732236 13 H 0.289300 14 H 0.035185 15 H 0.035580 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043353 2 C -0.024634 3 C 0.438516 4 C 0.015594 5 C -0.024252 6 C 0.378672 7 N -0.297606 12 O -0.442936 Electronic spatial extent (au): = 965.9066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0886 Y= -1.2942 Z= 1.0319 Tot= 1.9811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6572 YY= -40.2499 ZZ= -51.6428 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5261 YY= 3.9334 ZZ= -7.4595 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5388 YYY= -0.4836 ZZZ= 0.7566 XYY= -0.6572 XXY= -16.6855 XXZ= 13.1488 XZZ= -3.5815 YZZ= 0.0145 YYZ= 0.6288 XYZ= -0.0776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9167 YYYY= -281.8853 ZZZZ= -56.8977 XXXY= 56.8120 XXXZ= 45.8820 YYYX= 3.1402 YYYZ= -0.0562 ZZZX= 2.8614 ZZZY= -0.0206 XXYY= -156.5017 XXZZ= -166.6892 YYZZ= -67.7309 XXYZ= -0.3530 YYXZ= 2.6718 ZZXY= 0.5100 N-N= 3.459303927683D+02 E-N=-1.537431322894D+03 KE= 3.608090838643D+02 Exact polarizability: 105.610 1.295 84.388 0.455 0.000 41.098 Approx polarizability: 130.143 0.765 115.069 -0.077 0.003 56.829 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 --- -10.6946 -0.0012 -0.0009 -0.0009 15.1798 36.4235 Low frequencies --- 153.5531 240.9433 292.8581 Diagonal vibrational polarizability: 28.7543930 10.6390471 45.8801861 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 -- 153.5530 240.9231 292.8510 Red. masses -- 4.9955 1.0553 1.0917 Frc consts -- 0.0694 0.0361 0.0552 IR Inten -- 2.6981 20.5364 101.4418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.01 2 6 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.01 6 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 7 7 -0.02 0.00 -0.30 0.00 -0.05 0.00 0.00 0.00 0.01 8 1 0.09 -0.01 -0.44 0.01 0.26 0.65 -0.01 0.00 0.02 9 1 0.09 0.00 -0.41 -0.01 0.26 -0.65 0.00 0.00 0.01 10 1 0.00 0.00 0.20 0.00 0.01 0.09 0.00 0.00 -0.02 11 1 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.05 12 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 -0.01 0.07 13 1 0.00 0.00 -0.40 0.00 -0.01 0.00 0.00 0.00 -0.99 14 1 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.08 15 1 0.00 0.00 0.20 0.00 0.01 -0.09 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 332.0685 370.1670 430.2530 Red. masses -- 3.6551 5.2783 2.9587 Frc consts -- 0.2375 0.4261 0.3227 IR Inten -- 3.6330 8.6930 1.3980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.00 0.00 0.00 -0.19 0.00 0.00 0.21 2 6 0.04 0.11 0.00 0.00 0.00 0.21 0.00 0.01 -0.22 3 6 0.00 0.08 0.00 0.00 0.00 0.26 0.00 0.01 0.00 4 6 -0.03 0.10 0.00 0.00 0.00 0.23 0.00 0.01 0.21 5 6 0.01 0.13 0.00 0.00 0.00 -0.21 0.00 0.00 -0.20 6 6 0.00 0.12 0.00 0.00 0.00 -0.26 0.00 -0.01 0.00 7 7 0.00 -0.27 0.00 0.03 0.00 0.14 0.00 -0.01 0.00 8 1 -0.31 -0.42 0.01 -0.15 0.01 0.36 0.01 0.06 0.12 9 1 0.31 -0.43 -0.01 -0.15 -0.01 0.37 -0.01 0.06 -0.13 10 1 -0.02 0.15 0.01 0.00 0.00 -0.30 0.01 -0.01 -0.43 11 1 -0.03 0.10 0.00 0.00 0.00 0.29 0.01 0.01 0.42 12 8 -0.02 -0.23 0.00 0.00 0.00 -0.19 0.00 -0.01 0.01 13 1 0.23 -0.33 0.06 0.00 0.00 -0.12 0.01 -0.02 -0.15 14 1 0.05 0.10 0.00 0.00 0.00 0.26 -0.01 0.01 -0.45 15 1 0.02 0.15 -0.01 0.00 0.00 -0.25 -0.01 -0.01 0.44 7 8 9 A A A Frequencies -- 442.5861 476.1034 522.8426 Red. masses -- 3.3301 7.3694 2.0583 Frc consts -- 0.3843 0.9842 0.3315 IR Inten -- 7.0497 0.2912 48.5916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.01 0.04 0.14 0.00 0.00 0.00 -0.04 2 6 -0.06 0.16 0.01 -0.02 0.11 0.00 0.00 0.00 -0.03 3 6 -0.01 0.17 0.00 -0.28 -0.01 -0.01 0.00 0.00 0.21 4 6 0.06 0.15 -0.01 -0.04 -0.15 0.00 0.00 0.00 -0.04 5 6 0.06 -0.12 0.01 0.03 -0.12 0.00 0.00 0.00 -0.04 6 6 0.01 -0.15 0.00 0.29 0.01 0.00 0.01 0.00 0.20 7 7 0.01 0.12 0.00 0.37 -0.01 -0.01 -0.02 0.00 -0.01 8 1 0.25 0.22 -0.06 0.34 -0.02 0.02 0.11 -0.01 -0.19 9 1 -0.22 0.22 0.05 0.37 -0.02 0.02 0.11 0.01 -0.19 10 1 0.21 -0.20 0.01 -0.17 0.00 0.02 0.00 0.00 -0.45 11 1 0.24 0.25 -0.02 0.15 -0.03 0.01 0.00 0.00 -0.44 12 8 -0.03 -0.19 0.00 -0.36 0.03 0.00 -0.01 0.00 -0.04 13 1 0.29 -0.33 0.02 -0.38 0.03 0.00 0.00 0.00 -0.06 14 1 -0.20 0.24 0.02 0.17 -0.01 0.01 0.00 0.00 -0.45 15 1 -0.23 -0.20 -0.01 -0.13 0.04 0.02 0.00 0.00 -0.46 10 11 12 A A A Frequencies -- 655.2514 660.6778 739.5780 Red. masses -- 1.4827 6.6348 3.3653 Frc consts -- 0.3751 1.7063 1.0845 IR Inten -- 288.9991 0.3194 13.7798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.30 -0.19 -0.01 0.03 -0.01 0.11 2 6 0.02 0.01 0.02 0.30 0.17 0.00 0.03 0.01 -0.13 3 6 -0.01 0.00 -0.04 0.00 0.08 -0.01 -0.01 0.00 0.26 4 6 0.03 -0.02 0.03 -0.29 0.17 0.01 0.03 -0.01 -0.13 5 6 0.03 0.01 -0.05 -0.29 -0.18 -0.01 0.03 0.00 0.12 6 6 0.02 0.00 -0.01 0.00 -0.09 0.00 0.00 0.00 -0.26 7 7 -0.10 0.00 0.13 -0.01 -0.08 0.02 -0.05 0.00 0.06 8 1 0.28 -0.11 -0.60 -0.06 -0.14 -0.08 0.00 -0.05 -0.13 9 1 0.27 0.12 -0.60 0.13 -0.11 -0.08 0.00 0.05 -0.13 10 1 0.02 0.02 0.05 -0.23 -0.22 0.01 0.03 0.00 0.46 11 1 0.05 -0.01 0.16 -0.23 0.21 0.02 0.04 0.00 -0.38 12 8 -0.03 0.00 0.00 0.00 0.10 0.00 -0.03 0.00 -0.02 13 1 -0.02 -0.01 0.00 -0.09 0.14 0.00 -0.02 0.00 -0.04 14 1 0.04 0.00 0.17 0.23 0.21 0.02 0.04 0.00 -0.38 15 1 0.01 0.00 0.05 0.23 -0.23 0.00 0.03 0.00 0.49 13 14 15 A A A Frequencies -- 784.1801 826.8242 862.3909 Red. masses -- 3.6012 1.2984 1.8078 Frc consts -- 1.3048 0.5230 0.7921 IR Inten -- 6.0972 9.5710 73.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.02 0.01 0.00 -0.09 -0.01 0.03 0.06 2 6 0.16 0.03 0.03 0.01 0.00 -0.10 0.00 0.02 0.06 3 6 -0.05 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.12 4 6 0.16 -0.04 0.02 0.00 0.00 0.05 -0.01 -0.02 0.10 5 6 0.16 0.04 0.01 0.01 0.01 0.05 -0.01 -0.03 0.12 6 6 -0.06 0.00 0.02 0.00 0.00 0.04 0.01 0.00 -0.14 7 7 -0.20 0.00 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.04 8 1 -0.36 0.05 0.25 -0.01 0.02 0.05 0.02 -0.03 -0.06 9 1 -0.36 -0.05 0.25 -0.02 0.00 0.00 0.01 0.03 -0.07 10 1 0.27 -0.03 -0.15 0.01 0.00 -0.39 -0.04 -0.02 -0.63 11 1 0.28 0.04 0.00 0.00 0.00 -0.36 0.00 -0.02 -0.59 12 8 -0.22 0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 13 1 -0.18 -0.02 0.01 -0.01 0.00 0.03 0.02 0.00 0.03 14 1 0.26 -0.04 -0.06 0.02 0.00 0.61 0.00 0.02 -0.31 15 1 0.28 0.03 -0.21 0.01 0.00 0.56 -0.04 0.01 -0.26 16 17 18 A A A Frequencies -- 880.3807 945.4912 977.6147 Red. masses -- 5.5352 1.4037 1.3412 Frc consts -- 2.5277 0.7393 0.7552 IR Inten -- 7.0435 0.4092 0.0966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.29 -0.01 0.00 0.00 0.12 0.00 0.00 0.04 2 6 0.07 0.27 -0.02 -0.01 0.00 -0.12 0.00 0.00 -0.03 3 6 -0.04 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.02 4 6 0.06 -0.28 -0.03 0.00 0.00 -0.04 0.00 0.00 0.12 5 6 -0.06 -0.29 -0.03 0.00 0.00 0.03 0.00 0.00 -0.11 6 6 0.02 0.01 0.04 0.00 0.00 -0.05 0.00 0.00 0.02 7 7 -0.17 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 -0.25 0.01 0.08 0.00 -0.01 -0.03 -0.01 0.00 0.00 9 1 -0.23 -0.01 0.08 0.02 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.24 -0.20 0.12 0.00 0.00 -0.18 0.00 0.01 0.63 11 1 0.28 -0.17 0.15 0.00 0.00 0.21 0.01 0.00 -0.69 12 8 0.16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.14 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 14 1 0.27 0.17 0.12 -0.01 0.00 0.65 0.00 0.00 0.20 15 1 -0.22 0.21 0.05 0.00 0.00 -0.68 0.00 0.00 -0.22 19 20 21 A A A Frequencies -- 1035.6759 1094.8058 1144.8251 Red. masses -- 2.4796 1.4170 1.1975 Frc consts -- 1.5670 1.0007 0.9247 IR Inten -- 0.8118 4.6825 17.1018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 0.00 -0.02 0.08 0.00 -0.06 0.00 0.00 2 6 -0.02 -0.19 0.00 0.04 0.04 0.00 0.05 0.01 0.00 3 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 -0.02 0.19 0.00 -0.04 0.04 0.00 -0.05 0.01 0.00 5 6 -0.02 -0.18 0.00 0.03 0.06 0.00 0.06 -0.02 0.00 6 6 0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 7 7 -0.02 0.00 0.01 0.00 -0.08 0.00 0.00 0.05 0.00 8 1 -0.03 -0.01 -0.02 0.56 0.15 -0.11 -0.27 -0.06 0.06 9 1 0.01 0.00 -0.03 -0.57 0.16 0.12 0.27 -0.07 -0.06 10 1 0.27 -0.35 0.00 0.13 0.01 0.02 0.47 -0.25 0.00 11 1 0.33 0.39 -0.01 -0.31 -0.11 0.00 -0.40 -0.19 0.00 12 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.02 0.00 0.00 -0.13 0.05 0.00 -0.02 0.01 0.00 14 1 0.27 -0.36 0.00 0.29 -0.10 0.00 0.31 -0.14 0.00 15 1 0.30 0.34 0.00 -0.10 0.05 -0.02 -0.42 -0.20 0.00 22 23 24 A A A Frequencies -- 1195.6782 1201.3941 1290.6966 Red. masses -- 1.1032 1.3488 2.3110 Frc consts -- 0.9293 1.1470 2.2683 IR Inten -- 3.9577 141.3658 134.1389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.01 0.01 0.00 0.01 0.07 0.00 2 6 0.04 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 3 6 -0.01 0.01 0.00 -0.04 -0.11 0.00 0.20 -0.02 0.00 4 6 0.02 0.01 0.00 0.01 0.06 0.00 0.02 0.08 0.00 5 6 -0.03 0.03 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 6 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.19 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.00 -0.09 0.00 -0.01 8 1 0.00 0.00 0.00 -0.11 -0.03 0.03 -0.21 -0.03 0.03 9 1 -0.03 0.01 0.01 0.09 -0.02 -0.03 -0.17 0.03 0.02 10 1 -0.38 0.24 0.00 0.09 -0.02 0.00 -0.45 0.20 0.00 11 1 0.37 0.22 0.00 0.31 0.23 0.00 -0.32 -0.12 0.00 12 8 0.00 0.01 0.00 0.06 -0.06 0.00 -0.10 0.00 0.00 13 1 0.15 -0.05 0.00 -0.79 0.31 0.00 -0.15 0.01 0.00 14 1 0.49 -0.29 0.00 -0.10 0.11 0.00 -0.42 0.19 0.00 15 1 -0.44 -0.26 -0.01 -0.21 -0.11 0.00 -0.44 -0.18 0.00 25 26 27 A A A Frequencies -- 1327.0187 1353.6698 1365.8666 Red. masses -- 5.8868 2.8165 1.5291 Frc consts -- 6.1077 3.0408 1.6808 IR Inten -- 2.4643 15.4901 39.4009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.05 0.00 -0.07 -0.06 0.00 0.10 0.06 0.00 2 6 0.20 0.04 0.00 0.14 -0.11 0.00 -0.03 0.00 0.00 3 6 0.34 -0.04 0.00 -0.03 0.10 0.00 -0.01 -0.12 0.00 4 6 0.12 -0.06 0.00 -0.18 -0.09 0.00 0.00 -0.01 0.00 5 6 -0.15 -0.04 0.00 0.11 -0.05 0.00 -0.09 0.07 0.00 6 6 -0.35 0.05 -0.01 0.05 0.23 0.00 0.02 -0.01 0.00 7 7 0.18 -0.01 0.01 -0.02 -0.06 0.00 -0.01 -0.02 0.00 8 1 0.39 0.05 -0.06 0.30 0.08 -0.08 0.04 0.01 0.00 9 1 0.24 -0.02 -0.02 -0.38 0.09 0.09 -0.07 0.01 0.01 10 1 0.05 -0.19 -0.01 0.21 -0.10 0.01 0.46 -0.25 0.00 11 1 0.32 0.02 0.00 0.36 0.22 0.00 0.27 0.15 0.00 12 8 -0.18 0.00 0.00 0.03 0.00 0.00 -0.02 0.04 0.00 13 1 -0.27 0.03 0.00 -0.11 0.06 0.00 0.50 -0.18 0.00 14 1 -0.14 0.28 0.00 -0.46 0.23 0.00 -0.27 0.13 0.00 15 1 -0.18 0.08 -0.01 -0.20 -0.13 0.00 -0.39 -0.22 0.00 28 29 30 A A A Frequencies -- 1509.6776 1573.0425 1651.0915 Red. masses -- 3.0724 2.9230 1.1527 Frc consts -- 4.1257 4.2615 1.8515 IR Inten -- 23.0146 217.6446 72.9125 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.03 0.00 -0.09 -0.11 0.00 0.01 0.00 0.00 2 6 -0.15 -0.04 0.00 -0.12 0.11 0.00 -0.02 0.01 0.00 3 6 -0.01 0.17 0.00 0.21 0.02 0.00 0.02 0.00 0.00 4 6 0.18 -0.02 0.00 -0.08 -0.10 0.00 -0.02 -0.01 0.00 5 6 -0.15 -0.06 0.00 -0.12 0.09 0.00 0.01 0.00 0.00 6 6 -0.03 0.19 0.00 0.20 0.02 0.01 0.02 0.00 -0.02 7 7 0.01 -0.06 0.00 -0.04 -0.01 0.00 -0.09 0.00 -0.02 8 1 0.27 0.05 -0.05 -0.13 -0.05 0.00 0.52 0.41 0.23 9 1 -0.22 0.04 0.05 -0.18 0.06 0.01 0.52 -0.41 0.23 10 1 0.14 -0.26 0.00 0.42 -0.20 0.00 -0.02 0.01 0.00 11 1 -0.26 -0.30 0.00 0.35 0.12 0.00 0.02 0.02 0.00 12 8 0.02 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 13 1 -0.38 0.13 0.00 -0.15 0.04 0.00 -0.01 0.00 0.00 14 1 0.19 -0.26 0.00 0.42 -0.18 0.00 0.03 -0.02 0.00 15 1 -0.29 -0.30 0.00 0.40 0.14 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1684.8009 1711.9983 3167.1573 Red. masses -- 6.5048 6.4049 1.0877 Frc consts -- 10.8788 11.0604 6.4281 IR Inten -- 2.7503 1.6461 15.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.19 0.00 0.30 0.10 0.00 0.02 -0.04 0.00 2 6 0.12 -0.22 0.00 -0.28 0.07 0.00 0.03 0.06 0.00 3 6 -0.01 0.39 0.00 0.23 0.05 0.00 0.00 0.00 0.00 4 6 -0.05 -0.20 0.00 -0.31 -0.11 0.00 0.00 0.00 0.00 5 6 -0.13 0.21 0.00 0.29 -0.06 0.00 0.00 0.00 0.00 6 6 0.03 -0.36 0.00 -0.23 -0.04 0.00 0.00 0.00 0.00 7 7 -0.01 0.05 0.00 0.06 0.01 0.01 0.00 0.00 0.00 8 1 -0.19 -0.02 0.06 -0.12 -0.12 -0.09 0.00 0.00 0.00 9 1 0.23 -0.07 -0.03 -0.07 0.11 -0.10 0.00 0.00 0.00 10 1 0.29 -0.02 0.00 -0.21 0.23 0.00 -0.02 -0.04 0.00 11 1 0.21 -0.09 0.00 0.27 0.22 0.00 -0.01 0.02 0.00 12 8 0.02 -0.05 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 13 1 -0.36 0.13 0.00 -0.11 0.03 0.00 -0.01 0.00 0.00 14 1 -0.27 -0.02 0.00 0.22 -0.22 0.00 -0.40 -0.70 0.00 15 1 -0.22 0.05 0.00 -0.27 -0.21 0.00 -0.28 0.51 0.00 34 35 36 A A A Frequencies -- 3179.3770 3184.1633 3208.8279 Red. masses -- 1.0895 1.0952 1.0943 Frc consts -- 6.4890 6.5421 6.6384 IR Inten -- 9.6338 6.3419 2.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.04 -0.07 0.00 5 6 -0.04 -0.07 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.47 0.82 -0.01 -0.06 -0.10 0.00 0.14 0.23 0.00 11 1 0.13 -0.23 0.00 -0.04 0.06 0.00 -0.48 0.83 0.00 12 8 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 0.02 0.03 0.00 0.29 0.50 0.00 -0.01 -0.02 0.00 15 1 -0.07 0.12 0.00 -0.39 0.70 0.01 0.02 -0.03 0.00 37 38 39 A A A Frequencies -- 3581.5414 3679.6219 3899.8713 Red. masses -- 1.0484 1.0972 1.0660 Frc consts -- 7.9232 8.7529 9.5524 IR Inten -- 17.7364 16.1053 73.1881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.04 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 8 1 -0.29 0.59 -0.25 0.30 -0.58 0.27 0.00 0.00 0.00 9 1 -0.30 -0.59 -0.24 -0.30 -0.58 -0.27 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.92 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.284551213.765421531.13146 X 0.99994 0.00966 0.00568 Y -0.00966 0.99995 -0.00009 Z -0.00568 0.00004 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27127 0.07136 0.05657 Rotational constants (GHZ): 5.65245 1.48689 1.17870 Zero-point vibrational energy 320805.8 (Joules/Mol) 76.67442 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.93 346.63 421.35 477.77 532.59 (Kelvin) 619.04 636.78 685.01 752.25 942.76 950.57 1064.09 1128.26 1189.61 1240.79 1266.67 1360.35 1406.57 1490.10 1575.18 1647.15 1720.31 1728.54 1857.02 1909.28 1947.63 1965.17 2172.09 2263.25 2375.55 2424.05 2463.18 4556.83 4574.41 4581.30 4616.78 5153.03 5294.15 5611.04 Zero-point correction= 0.122188 (Hartree/Particle) Thermal correction to Energy= 0.129195 Thermal correction to Enthalpy= 0.130139 Thermal correction to Gibbs Free Energy= 0.091466 Sum of electronic and zero-point Energies= -362.687365 Sum of electronic and thermal Energies= -362.680359 Sum of electronic and thermal Enthalpies= -362.679415 Sum of electronic and thermal Free Energies= -362.718088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.071 27.600 81.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.875 Vibrational 79.294 21.639 13.544 Vibration 1 0.619 1.899 2.628 Vibration 2 0.658 1.778 1.796 Vibration 3 0.688 1.687 1.457 Vibration 4 0.714 1.611 1.250 Vibration 5 0.742 1.534 1.079 Vibration 6 0.791 1.404 0.858 Vibration 7 0.802 1.377 0.819 Vibration 8 0.833 1.303 0.721 Vibration 9 0.878 1.199 0.603 Q Log10(Q) Ln(Q) Total Bot 0.848637D-42 -42.071278 -96.872698 Total V=0 0.135331D+15 14.131396 32.538742 Vib (Bot) 0.687548D-55 -55.162697 -127.016804 Vib (Bot) 1 0.131915D+01 0.120293 0.276984 Vib (Bot) 2 0.813530D+00 -0.089626 -0.206372 Vib (Bot) 3 0.651987D+00 -0.185761 -0.427731 Vib (Bot) 4 0.561957D+00 -0.250297 -0.576331 Vib (Bot) 5 0.491774D+00 -0.308235 -0.709737 Vib (Bot) 6 0.404888D+00 -0.392665 -0.904144 Vib (Bot) 7 0.389788D+00 -0.409171 -0.942152 Vib (Bot) 8 0.352454D+00 -0.452898 -1.042835 Vib (Bot) 9 0.307918D+00 -0.511565 -1.177921 Vib (V=0) 0.109642D+02 1.039977 2.394635 Vib (V=0) 1 0.191073D+01 0.281198 0.647483 Vib (V=0) 2 0.145490D+01 0.162833 0.374936 Vib (V=0) 3 0.132164D+01 0.121112 0.278871 Vib (V=0) 4 0.125219D+01 0.097671 0.224897 Vib (V=0) 5 0.120131D+01 0.079657 0.183416 Vib (V=0) 6 0.114338D+01 0.058190 0.133987 Vib (V=0) 7 0.113398D+01 0.054607 0.125736 Vib (V=0) 8 0.111174D+01 0.046003 0.105925 Vib (V=0) 9 0.108721D+01 0.036313 0.083613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447621D+08 7.650910 17.616872 Rotational 0.275746D+06 5.440509 12.527235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030138 -0.000004149 0.000056087 2 6 -0.000011656 -0.000001879 -0.000070371 3 6 0.000063471 0.000002313 0.000095976 4 6 -0.000034529 -0.000003119 0.000078227 5 6 -0.000048245 0.000007444 -0.000059071 6 6 0.000071496 -0.000007331 -0.000000449 7 7 0.000002661 0.000024495 -0.000012858 8 1 -0.000002234 0.000008089 0.000000786 9 1 -0.000006745 -0.000014362 -0.000003681 10 1 -0.000000734 0.000002035 0.000009604 11 1 0.000005704 -0.000002495 -0.000032374 12 8 -0.000032641 -0.000005609 -0.000091136 13 1 0.000015129 -0.000004943 0.000016551 14 1 0.000005317 -0.000000556 0.000003043 15 1 0.000003144 0.000000066 0.000009666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095976 RMS 0.000034361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076004 RMS 0.000017284 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 --- 0.00311 0.00422 0.01598 0.01739 0.01849 Eigenvalues --- 0.02099 0.02173 0.02460 0.02635 0.02657 Eigenvalues --- 0.02896 0.02929 0.10721 0.11257 0.11574 Eigenvalues --- 0.12378 0.13496 0.14606 0.16785 0.17551 Eigenvalues --- 0.19000 0.19476 0.19945 0.23174 0.31909 Eigenvalues --- 0.35466 0.35620 0.35746 0.36185 0.37048 Eigenvalues --- 0.42880 0.43209 0.46986 0.47305 0.47540 Eigenvalues --- 0.48778 0.49497 0.54123 0.54845 Angle between quadratic step and forces= 75.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080725 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 -0.00004 0.00000 -0.00013 -0.00013 2.62178 R2 2.62877 0.00003 0.00000 0.00011 0.00011 2.62888 R3 2.04632 -0.00001 0.00000 -0.00001 -0.00001 2.04631 R4 2.61975 0.00003 0.00000 0.00012 0.00012 2.61987 R5 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R6 2.62310 -0.00003 0.00000 -0.00010 -0.00010 2.62300 R7 2.58524 -0.00008 0.00000 -0.00025 -0.00025 2.58499 R8 2.61391 0.00004 0.00000 0.00014 0.00014 2.61404 R9 2.04298 -0.00001 0.00000 -0.00004 -0.00004 2.04294 R10 2.63569 -0.00005 0.00000 -0.00016 -0.00016 2.63553 R11 2.04658 -0.00001 0.00000 -0.00002 -0.00002 2.04657 R12 2.65138 0.00002 0.00000 0.00008 0.00008 2.65146 R13 1.90511 0.00000 0.00000 0.00001 0.00001 1.90512 R14 1.90511 0.00000 0.00000 0.00003 0.00003 1.90515 R15 1.81411 -0.00001 0.00000 -0.00002 -0.00002 1.81409 A1 2.10992 0.00001 0.00000 0.00002 0.00002 2.10994 A2 2.08708 -0.00001 0.00000 -0.00007 -0.00007 2.08701 A3 2.08617 0.00000 0.00000 0.00005 0.00005 2.08622 A4 2.10085 0.00002 0.00000 0.00011 0.00011 2.10096 A5 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A6 2.09310 -0.00001 0.00000 -0.00011 -0.00011 2.09299 A7 2.08146 -0.00002 0.00000 -0.00014 -0.00014 2.08132 A8 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A9 2.05596 0.00002 0.00000 0.00015 0.00015 2.05611 A10 2.09808 0.00000 0.00000 0.00003 0.00003 2.09811 A11 2.07362 0.00003 0.00000 0.00030 0.00030 2.07392 A12 2.11148 -0.00003 0.00000 -0.00032 -0.00032 2.11116 A13 2.11392 0.00002 0.00000 0.00009 0.00009 2.11401 A14 2.08641 -0.00002 0.00000 -0.00015 -0.00015 2.08626 A15 2.08284 0.00000 0.00000 0.00006 0.00006 2.08290 A16 2.06213 -0.00002 0.00000 -0.00011 -0.00011 2.06203 A17 2.11147 0.00001 0.00000 0.00011 0.00011 2.11158 A18 2.10825 0.00001 0.00000 -0.00001 -0.00001 2.10824 A19 1.98432 0.00000 0.00000 -0.00018 -0.00018 1.98414 A20 1.98328 0.00000 0.00000 -0.00009 -0.00009 1.98319 A21 1.92948 0.00000 0.00000 -0.00019 -0.00019 1.92929 A22 1.90790 0.00004 0.00000 0.00025 0.00025 1.90816 D1 0.00138 0.00000 0.00000 -0.00018 -0.00018 0.00120 D2 -3.14001 0.00000 0.00000 -0.00007 -0.00007 -3.14008 D3 -3.13413 0.00000 0.00000 -0.00024 -0.00024 -3.13437 D4 0.00767 0.00000 0.00000 -0.00014 -0.00014 0.00754 D5 -0.00231 0.00000 0.00000 0.00008 0.00008 -0.00223 D6 -3.08890 0.00000 0.00000 0.00016 0.00016 -3.08874 D7 3.13320 0.00000 0.00000 0.00015 0.00015 3.13334 D8 0.04661 0.00000 0.00000 0.00023 0.00023 0.04683 D9 -0.00041 0.00000 0.00000 0.00008 0.00008 -0.00032 D10 -3.14062 0.00000 0.00000 0.00011 0.00011 -3.14051 D11 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14095 D12 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D13 0.00044 0.00000 0.00000 0.00010 0.00010 0.00055 D14 -3.14130 0.00000 0.00000 -0.00004 -0.00004 -3.14133 D15 3.14073 0.00000 0.00000 0.00008 0.00008 3.14081 D16 -0.00101 0.00000 0.00000 -0.00006 -0.00006 -0.00107 D17 -0.01032 0.00000 0.00000 0.00008 0.00008 -0.01024 D18 3.13263 0.00000 0.00000 0.00011 0.00011 3.13274 D19 -0.00145 0.00000 0.00000 -0.00020 -0.00020 -0.00165 D20 3.13454 0.00000 0.00000 -0.00025 -0.00025 3.13429 D21 3.14029 0.00000 0.00000 -0.00005 -0.00005 3.14024 D22 -0.00691 0.00000 0.00000 -0.00010 -0.00010 -0.00701 D23 0.00235 0.00000 0.00000 0.00010 0.00010 0.00246 D24 3.08905 0.00000 0.00000 0.00003 0.00003 3.08908 D25 -3.13364 0.00000 0.00000 0.00015 0.00015 -3.13349 D26 -0.04695 0.00000 0.00000 0.00008 0.00008 -0.04687 D27 -0.48745 0.00000 0.00000 0.00259 0.00259 -0.48486 D28 -2.71491 0.00001 0.00000 0.00310 0.00310 -2.71181 D29 2.71060 0.00001 0.00000 0.00267 0.00267 2.71327 D30 0.48314 0.00002 0.00000 0.00318 0.00318 0.48632 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:25:16 2016.