Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200414/Gau-23603.inp" -scrdir="/scratch/webmo-13362/200414/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23604. 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 11-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------- O-protonated 4-aminophenol -------------------------- Symbolic Z-matrix: Charge = 1 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 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 6 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.34036 B2 1.34038 B3 1.34192 B4 1.3448 B5 1.3419 B6 1.10371 B7 1.37795 B8 1.01943 B9 1.01943 B10 1.10374 B11 1.1025 B12 1.50169 B13 1.0506 B14 1.05062 B15 1.10251 A1 119.74862 A2 120.01032 A3 120.78775 A4 120.01312 A5 119.32219 A6 120.67174 A7 114.54643 A8 114.55243 A9 119.89225 A10 120.93612 A11 120.11533 A12 120.11455 A13 120.11709 A14 119.04535 D1 0.07987 D2 0.09455 D3 -0.08587 D4 179.94415 D5 179.83761 D6 -155.48593 D7 -24.0601 D8 179.76853 D9 -179.95503 D10 178.79299 D11 -165.4025 D12 15. D13 179.8718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 estimate D2E/DX2 ! ! R2 R(1,6) 1.3419 estimate D2E/DX2 ! ! R3 R(1,16) 1.1025 estimate D2E/DX2 ! ! R4 R(2,3) 1.3404 estimate D2E/DX2 ! ! R5 R(2,13) 1.5017 estimate D2E/DX2 ! ! R6 R(3,4) 1.3419 estimate D2E/DX2 ! ! R7 R(3,12) 1.1025 estimate D2E/DX2 ! ! R8 R(4,5) 1.3448 estimate D2E/DX2 ! ! R9 R(4,11) 1.1037 estimate D2E/DX2 ! ! R10 R(5,6) 1.3448 estimate D2E/DX2 ! ! R11 R(5,8) 1.3779 estimate D2E/DX2 ! ! R12 R(6,7) 1.1037 estimate D2E/DX2 ! ! R13 R(8,9) 1.0194 estimate D2E/DX2 ! ! R14 R(8,10) 1.0194 estimate D2E/DX2 ! ! R15 R(13,14) 1.0506 estimate D2E/DX2 ! ! R16 R(13,15) 1.0506 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0131 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.0453 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.9415 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7486 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.1153 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1265 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0103 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.0535 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.9361 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7877 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.32 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.8922 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.6535 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.6735 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.6717 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7862 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.3222 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.8916 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.5464 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.5524 estimate D2E/DX2 ! ! A21 A(9,8,10) 112.0127 estimate D2E/DX2 ! ! A22 A(2,13,14) 120.1146 estimate D2E/DX2 ! ! A23 A(2,13,15) 120.1171 estimate D2E/DX2 ! ! A24 A(14,13,15) 119.7671 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0859 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 178.793 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.8718 estimate D2E/DX2 ! ! D4 D(16,1,2,13) -1.2493 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0824 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9441 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.9607 estimate D2E/DX2 ! ! D8 D(16,1,6,7) -0.0127 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0799 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.8715 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -178.7989 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 1.2498 estimate D2E/DX2 ! ! D13 D(1,2,13,14) -165.4025 estimate D2E/DX2 ! ! D14 D(1,2,13,15) 15.0 estimate D2E/DX2 ! ! D15 D(3,2,13,14) 13.4721 estimate D2E/DX2 ! ! D16 D(3,2,13,15) -166.1254 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0946 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -179.9318 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -179.955 estimate D2E/DX2 ! ! D20 D(12,3,4,11) 0.0186 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.258 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.8437 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.7685 estimate D2E/DX2 ! ! D24 D(11,4,5,8) 0.1829 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.2519 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.7748 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.8376 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.1891 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 24.0913 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 155.5172 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -155.4859 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -24.0601 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 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 1.340357 3 6 0 1.163734 0.000000 2.005449 4 6 0 2.323034 0.001620 1.329608 5 6 0 2.335864 0.005163 -0.015126 6 6 0 1.161965 0.001742 -0.671216 7 1 0 1.148657 0.000783 -1.774842 8 7 0 3.527671 0.003586 -0.706748 9 1 0 4.317765 -0.378581 -0.188148 10 1 0 3.469390 -0.378012 -1.650265 11 1 0 3.274643 0.000456 1.888781 12 1 0 1.150360 -0.002162 3.107865 13 8 0 -1.298738 0.025416 2.093818 14 1 0 -1.308959 0.254701 3.119043 15 1 0 -2.199620 -0.192211 1.598989 16 1 0 -0.963849 -0.002157 -0.535269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340357 0.000000 3 C 2.318642 1.340381 0.000000 4 C 2.676630 2.323060 1.341917 0.000000 5 C 2.335919 2.700671 2.335945 1.344799 0.000000 6 C 1.341900 2.323057 2.676666 2.313305 1.344807 7 H 2.114114 3.320223 3.780321 3.319152 2.122753 8 N 3.597773 4.078617 3.597808 2.365988 1.377950 9 H 4.338412 4.595949 3.860454 2.535170 2.026111 10 H 3.860432 4.596018 4.338570 3.215260 2.026175 11 H 3.780315 3.320249 2.114131 1.103737 2.122778 12 H 3.313934 2.108890 1.102500 2.130112 3.340441 13 O 2.464029 1.501689 2.464188 3.701597 4.202189 14 H 3.392149 2.223054 2.723816 4.056784 4.813524 15 H 2.726176 2.223098 3.393273 4.534814 4.818189 16 H 1.102507 2.108787 3.313889 3.779071 3.340465 6 7 8 9 10 6 C 0.000000 7 H 1.103707 0.000000 8 N 2.365974 2.607785 0.000000 9 H 3.215132 3.564373 1.019434 0.000000 10 H 2.535145 2.354741 1.019431 1.690422 0.000000 11 H 3.319186 4.235794 2.607835 2.354869 3.564549 12 H 3.779101 4.882708 4.494765 4.586703 5.306502 13 O 3.701491 4.577869 5.580132 6.075828 6.075850 14 H 4.531613 5.482195 6.171930 6.557330 6.780799 15 H 4.060997 4.757199 6.177104 6.760540 6.536807 16 H 2.130159 2.449333 4.494795 5.306376 4.586729 11 12 13 14 15 11 H 0.000000 12 H 2.449235 0.000000 13 O 4.578043 2.650874 0.000000 14 H 4.752640 2.472722 1.050601 0.000000 15 H 5.485313 3.679021 1.050622 1.817574 0.000000 16 H 4.882708 4.212162 2.650474 3.679548 2.473521 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.603003 -1.159289 -0.006334 2 6 0 -1.275665 -0.000099 0.012740 3 6 0 -0.603030 1.159289 0.010914 4 6 0 0.738696 1.156778 -0.011571 5 6 0 1.424595 0.000271 -0.034374 6 6 0 0.738705 -1.156462 -0.028901 7 1 0 1.281069 -2.117605 -0.043519 8 7 0 2.802402 0.000406 -0.054202 9 1 0 3.231362 0.842693 0.327622 10 1 0 3.231435 -0.847677 0.314478 11 1 0 1.281056 2.118069 -0.011683 12 1 0 -1.167813 2.105969 0.028893 13 8 0 -2.777352 -0.000256 0.010649 14 1 0 -3.304265 0.882970 -0.203913 15 1 0 -3.304735 -0.882064 0.229943 16 1 0 -1.167892 -2.106076 -0.002444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8959314 1.4499634 1.1657185 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 360.4654975402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 2.88D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.850754659 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5052709353D-01 E2= -0.1474054276D+00 alpha-beta T2 = 0.2640768995D+00 E2= -0.8021730838D+00 beta-beta T2 = 0.5052709353D-01 E2= -0.1474054276D+00 ANorm= 0.1168388243D+01 E2 = -0.1096983939D+01 EUMP2 = -0.36194773859835D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.49D-03 Max=9.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.14D-04 Max=8.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=3.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.85D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.73D-06 Max=1.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.75D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.01D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-07 Max=2.24D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.59D-08 Max=5.87D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.82D-09 Max=7.27D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.03D-09 Max=3.50D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.37D-10 Max=9.60D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.13D-10 Max=2.91D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.49D-11 Max=1.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.39D-11 Max=1.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.92473 -15.69546 -11.48153 -11.41819 -11.40880 Alpha occ. eigenvalues -- -11.40876 -11.37616 -11.37612 -1.67313 -1.38478 Alpha occ. eigenvalues -- -1.31951 -1.20171 -1.17340 -1.05170 -1.01532 Alpha occ. eigenvalues -- -0.99080 -0.92862 -0.86329 -0.84925 -0.84180 Alpha occ. eigenvalues -- -0.76645 -0.76318 -0.74006 -0.72360 -0.70303 Alpha occ. eigenvalues -- -0.65441 -0.61015 -0.51311 -0.45709 Alpha virt. eigenvalues -- -0.07077 -0.00946 0.00727 0.02253 0.05751 Alpha virt. eigenvalues -- 0.11378 0.13298 0.17218 0.17751 0.20606 Alpha virt. eigenvalues -- 0.22065 0.24563 0.29006 0.35663 0.38396 Alpha virt. eigenvalues -- 0.38614 0.41715 0.51452 0.55199 0.57404 Alpha virt. eigenvalues -- 0.57670 0.65162 0.65640 0.66023 0.66543 Alpha virt. eigenvalues -- 0.67848 0.69818 0.71301 0.72710 0.73840 Alpha virt. eigenvalues -- 0.75275 0.76544 0.84180 0.87028 0.88069 Alpha virt. eigenvalues -- 0.88919 0.91686 0.92158 0.95063 0.95627 Alpha virt. eigenvalues -- 0.97299 0.99725 1.05851 1.06467 1.08688 Alpha virt. eigenvalues -- 1.09818 1.10641 1.13683 1.16288 1.20314 Alpha virt. eigenvalues -- 1.26950 1.31012 1.33357 1.33910 1.34123 Alpha virt. eigenvalues -- 1.37908 1.47737 1.55337 1.57440 1.59019 Alpha virt. eigenvalues -- 1.63923 1.65452 1.66930 1.74497 1.79741 Alpha virt. eigenvalues -- 1.83344 1.94261 1.95858 2.00836 2.02812 Alpha virt. eigenvalues -- 2.08032 2.13466 2.15367 2.15898 2.23971 Alpha virt. eigenvalues -- 2.27400 2.30083 2.30766 2.32978 2.39618 Alpha virt. eigenvalues -- 2.41401 2.47847 2.50684 2.52484 2.55004 Alpha virt. eigenvalues -- 2.57373 2.66209 2.71965 2.73035 2.82674 Alpha virt. eigenvalues -- 2.83444 2.95709 2.99092 3.09926 3.11791 Alpha virt. eigenvalues -- 3.12850 3.14438 3.41032 3.79215 4.06731 Alpha virt. eigenvalues -- 4.16120 4.38986 4.39310 4.43927 4.60602 Alpha virt. eigenvalues -- 4.68208 5.05109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888797 0.550818 -0.049763 -0.049080 -0.027165 0.560573 2 C 0.550818 4.743168 0.550801 -0.048717 -0.034000 -0.048885 3 C -0.049763 0.550801 4.890477 0.559477 -0.026769 -0.049346 4 C -0.049080 -0.048717 0.559477 4.952018 0.566820 -0.039022 5 C -0.027165 -0.034000 -0.026769 0.566820 4.388237 0.566918 6 C 0.560573 -0.048885 -0.049346 -0.039022 0.566918 4.951307 7 H -0.020167 0.001761 0.000378 0.003082 -0.026165 0.368567 8 N 0.003929 0.000675 0.003993 -0.069363 0.327812 -0.069293 9 H -0.000143 -0.000011 0.000192 -0.004682 -0.029890 0.004066 10 H 0.000176 -0.000009 -0.000139 0.004079 -0.029880 -0.004708 11 H 0.000384 0.001778 -0.020275 0.368638 -0.026142 0.003081 12 H 0.002500 -0.045593 0.367752 -0.004356 0.001181 0.000371 13 O -0.027362 0.036954 -0.027263 0.002803 -0.000019 0.002806 14 H 0.000462 -0.009149 0.004414 0.000027 0.000005 -0.000047 15 H 0.004410 -0.009302 0.000456 -0.000041 0.000001 0.000039 16 H 0.367882 -0.045592 0.002501 0.000370 0.001187 -0.004393 7 8 9 10 11 12 1 C -0.020167 0.003929 -0.000143 0.000176 0.000384 0.002500 2 C 0.001761 0.000675 -0.000011 -0.000009 0.001778 -0.045593 3 C 0.000378 0.003993 0.000192 -0.000139 -0.020275 0.367752 4 C 0.003082 -0.069363 -0.004682 0.004079 0.368638 -0.004356 5 C -0.026165 0.327812 -0.029890 -0.029880 -0.026142 0.001181 6 C 0.368567 -0.069293 0.004066 -0.004708 0.003081 0.000371 7 H 0.414840 -0.003022 -0.000029 0.002791 -0.000115 0.000011 8 N -0.003022 7.038824 0.331901 0.331920 -0.003020 -0.000084 9 H -0.000029 0.331901 0.328409 -0.018947 0.002800 -0.000006 10 H 0.002791 0.331920 -0.018947 0.328430 -0.000028 0.000002 11 H -0.000115 -0.003020 0.002800 -0.000028 0.414806 -0.002449 12 H 0.000011 -0.000084 -0.000006 0.000002 -0.002449 0.434627 13 O -0.000035 0.000000 0.000000 0.000000 -0.000035 -0.002690 14 H 0.000001 0.000000 0.000000 0.000000 -0.000003 0.002765 15 H -0.000002 0.000000 0.000000 0.000000 0.000001 -0.000026 16 H -0.002451 -0.000083 0.000002 -0.000006 0.000011 -0.000122 13 14 15 16 1 C -0.027362 0.000462 0.004410 0.367882 2 C 0.036954 -0.009149 -0.009302 -0.045592 3 C -0.027263 0.004414 0.000456 0.002501 4 C 0.002803 0.000027 -0.000041 0.000370 5 C -0.000019 0.000005 0.000001 0.001187 6 C 0.002806 -0.000047 0.000039 -0.004393 7 H -0.000035 0.000001 -0.000002 -0.002451 8 N 0.000000 0.000000 0.000000 -0.000083 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000006 11 H -0.000035 -0.000003 0.000001 0.000011 12 H -0.002690 0.002765 -0.000026 -0.000122 13 O 8.418131 0.236264 0.236310 -0.002742 14 H 0.236264 0.183125 -0.005848 -0.000027 15 H 0.236310 -0.005848 0.183701 0.002774 16 H -0.002742 -0.000027 0.002774 0.434766 Mulliken charges: 1 1 C -0.206250 2 C 0.355301 3 C -0.206885 4 C -0.242053 5 C 0.347870 6 C -0.242033 7 H 0.260556 8 N -0.894189 9 H 0.386338 10 H 0.386320 11 H 0.260569 12 H 0.246116 13 O -0.873121 14 H 0.588012 15 H 0.587527 16 H 0.245922 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039672 2 C 0.355301 3 C 0.039231 4 C 0.018516 5 C 0.347870 6 C 0.018523 8 N -0.121531 13 O 0.302418 Electronic spatial extent (au): = 958.4928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9757 Y= -0.0071 Z= 1.3150 Tot= 8.0834 Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4273 YY= -32.1842 ZZ= -49.8785 XY= -0.0469 XZ= 4.3126 YZ= -1.0409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.3057 YY= -5.3057 ZZ= -23.0000 XY= -0.0469 XZ= 4.3126 YZ= -1.0409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.0140 YYY= -0.0154 ZZZ= 1.2613 XYY= -10.5140 XXY= -0.0822 XXZ= 16.1014 XZZ= -5.7389 YZZ= -0.0247 YYZ= 1.0580 XYZ= 3.9066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.2263 YYYY= -235.8045 ZZZZ= -50.3692 XXXY= -0.5445 XXXZ= 51.4476 YYYX= -0.1064 YYYZ= -1.0058 ZZZX= 3.8500 ZZZY= -0.7469 XXYY= -104.0992 XXZZ= -158.6211 YYZZ= -60.4990 XXYZ= -12.5055 YYXZ= 3.1047 ZZXY= 0.1175 N-N= 3.604654975402D+02 E-N=-1.554462606202D+03 KE= 3.604583540200D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.082021577 0.001424182 -0.027212395 2 6 -0.025589732 0.000980690 0.014990433 3 6 -0.017194715 0.001098637 0.084709148 4 6 0.052787016 0.001718987 0.043331757 5 6 0.054585972 -0.007207002 -0.031627830 6 6 -0.011508176 0.000659961 -0.067319869 7 1 -0.001354206 -0.000019814 0.010758396 8 7 0.007510530 -0.003803246 -0.004388958 9 1 -0.001776222 0.003045245 -0.004598308 10 1 0.003113500 0.003010903 0.003855981 11 1 -0.010030791 0.000041173 -0.004175621 12 1 0.005275571 -0.000504512 -0.007307935 13 8 -0.020731947 -0.000279181 0.011971904 14 1 -0.003666142 -0.011098030 -0.049761835 15 1 0.041619448 0.010433608 0.027752370 16 1 0.008981472 0.000498399 -0.000977235 ------------------------------------------------------------------- Cartesian Forces: Max 0.084709148 RMS 0.027210796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071192258 RMS 0.019949949 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00347 0.00347 0.01983 0.02093 0.02563 Eigenvalues --- 0.02825 0.02837 0.02840 0.02854 0.02866 Eigenvalues --- 0.02868 0.02875 0.04637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22978 0.23999 0.24995 Eigenvalues --- 0.24999 0.32201 0.33272 0.33276 0.33406 Eigenvalues --- 0.33407 0.39791 0.39794 0.44429 0.44429 Eigenvalues --- 0.49479 0.50066 0.50527 0.56268 0.56661 Eigenvalues --- 0.56779 0.57060 RFO step: Lambda=-5.35422704D-02 EMin= 3.46630244D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.04704778 RMS(Int)= 0.00061511 Iteration 2 RMS(Cart)= 0.00091976 RMS(Int)= 0.00009767 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00009767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 0.05037 0.00000 0.07315 0.07320 2.60611 R2 2.53582 0.05394 0.00000 0.08007 0.08007 2.61589 R3 2.08344 -0.00738 0.00000 -0.01756 -0.01756 2.06588 R4 2.53295 0.05025 0.00000 0.07298 0.07303 2.60598 R5 2.83778 -0.01995 0.00000 -0.04898 -0.04898 2.78880 R6 2.53586 0.05398 0.00000 0.08013 0.08013 2.61598 R7 2.08342 -0.00737 0.00000 -0.01754 -0.01754 2.06589 R8 2.54130 0.07114 0.00000 0.10789 0.10785 2.64915 R9 2.08576 -0.01076 0.00000 -0.02570 -0.02570 2.06006 R10 2.54132 0.07119 0.00000 0.10798 0.10793 2.64925 R11 2.60395 0.01023 0.00000 0.01720 0.01720 2.62115 R12 2.08570 -0.01074 0.00000 -0.02564 -0.02564 2.06006 R13 1.92645 -0.00486 0.00000 -0.00900 -0.00900 1.91745 R14 1.92644 -0.00487 0.00000 -0.00903 -0.00903 1.91742 R15 1.98535 -0.05095 0.00000 -0.10407 -0.10407 1.88128 R16 1.98539 -0.05092 0.00000 -0.10402 -0.10402 1.88137 A1 2.09462 -0.01173 0.00000 -0.04091 -0.04085 2.05378 A2 2.07773 0.01130 0.00000 0.04392 0.04389 2.12162 A3 2.11083 0.00043 0.00000 -0.00301 -0.00304 2.10779 A4 2.09001 0.02446 0.00000 0.07068 0.07079 2.16080 A5 2.09641 -0.01217 0.00000 -0.03516 -0.03521 2.06120 A6 2.09660 -0.01229 0.00000 -0.03549 -0.03555 2.06106 A7 2.09458 -0.01171 0.00000 -0.04088 -0.04082 2.05376 A8 2.07788 0.01126 0.00000 0.04377 0.04374 2.12162 A9 2.11073 0.00045 0.00000 -0.00289 -0.00293 2.10781 A10 2.10814 0.00024 0.00000 0.00477 0.00474 2.11289 A11 2.08253 -0.00166 0.00000 -0.00906 -0.00905 2.07348 A12 2.09251 0.00143 0.00000 0.00429 0.00430 2.09682 A13 2.07089 -0.00148 0.00000 0.00159 0.00139 2.07229 A14 2.10615 0.00075 0.00000 -0.00072 -0.00080 2.10535 A15 2.10612 0.00075 0.00000 -0.00069 -0.00077 2.10534 A16 2.10812 0.00023 0.00000 0.00477 0.00474 2.11285 A17 2.08257 -0.00166 0.00000 -0.00907 -0.00906 2.07350 A18 2.09250 0.00143 0.00000 0.00430 0.00430 2.09681 A19 1.99921 0.00387 0.00000 0.02056 0.02023 2.01944 A20 1.99932 0.00385 0.00000 0.02050 0.02017 2.01948 A21 1.95499 -0.00300 0.00000 -0.00726 -0.00774 1.94725 A22 2.09639 0.00267 0.00000 0.01155 0.01155 2.10794 A23 2.09644 0.00286 0.00000 0.01234 0.01234 2.10878 A24 2.09033 -0.00553 0.00000 -0.02390 -0.02391 2.06643 D1 -0.00150 0.00046 0.00000 0.00470 0.00471 0.00321 D2 3.12053 0.00050 0.00000 0.00627 0.00628 3.12681 D3 3.13936 0.00047 0.00000 0.00499 0.00504 -3.13879 D4 -0.02181 0.00051 0.00000 0.00657 0.00661 -0.01519 D5 -0.00144 -0.00023 0.00000 -0.00207 -0.00198 -0.00342 D6 3.14062 0.00036 0.00000 0.00448 0.00454 -3.13803 D7 3.14091 -0.00025 0.00000 -0.00239 -0.00233 3.13858 D8 -0.00022 0.00035 0.00000 0.00416 0.00419 0.00397 D9 0.00139 -0.00023 0.00000 -0.00208 -0.00210 -0.00070 D10 -3.13935 -0.00005 0.00000 -0.00023 -0.00024 -3.13959 D11 -3.12063 -0.00027 0.00000 -0.00365 -0.00367 -3.12430 D12 0.02181 -0.00008 0.00000 -0.00181 -0.00181 0.02000 D13 -2.88682 0.00020 0.00000 0.00551 0.00556 -2.88126 D14 0.26180 0.00038 0.00000 0.00845 0.00849 0.27029 D15 0.23513 0.00065 0.00000 0.00829 0.00825 0.24338 D16 -2.89944 0.00083 0.00000 0.01123 0.01118 -2.88825 D17 0.00165 -0.00024 0.00000 -0.00323 -0.00329 -0.00164 D18 -3.14040 -0.00046 0.00000 -0.00558 -0.00560 3.13718 D19 -3.14081 -0.00042 0.00000 -0.00509 -0.00511 3.13726 D20 0.00032 -0.00064 0.00000 -0.00744 -0.00742 -0.00710 D21 -0.00450 0.00050 0.00000 0.00587 0.00588 0.00137 D22 -3.13886 -0.00199 0.00000 -0.02293 -0.02290 3.12142 D23 3.13755 0.00072 0.00000 0.00823 0.00822 -3.13741 D24 0.00319 -0.00176 0.00000 -0.02056 -0.02056 -0.01737 D25 0.00440 -0.00026 0.00000 -0.00322 -0.00316 0.00124 D26 -3.13766 -0.00086 0.00000 -0.00982 -0.00976 3.13576 D27 3.13876 0.00222 0.00000 0.02557 0.02562 -3.11881 D28 -0.00330 0.00162 0.00000 0.01898 0.01901 0.01571 D29 0.42047 -0.00042 0.00000 -0.00088 -0.00106 0.41941 D30 2.71429 0.00291 0.00000 0.02983 0.02996 2.74424 D31 -2.71374 -0.00295 0.00000 -0.03027 -0.03039 -2.74413 D32 -0.41993 0.00038 0.00000 0.00045 0.00062 -0.41930 Item Value Threshold Converged? Maximum Force 0.071192 0.000450 NO RMS Force 0.019950 0.000300 NO Maximum Displacement 0.136626 0.001800 NO RMS Displacement 0.046953 0.001200 NO Predicted change in Energy=-2.914234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068312 -0.000659 -0.026768 2 6 0 -0.019590 0.001838 1.351462 3 6 0 1.152674 -0.002363 2.077748 4 6 0 2.344832 -0.010355 1.374164 5 6 0 2.357325 -0.016007 -0.027639 6 6 0 1.134101 -0.011736 -0.712543 7 1 0 1.117110 -0.010478 -1.802547 8 7 0 3.556978 0.000074 -0.723688 9 1 0 4.362447 -0.357438 -0.220732 10 1 0 3.520318 -0.358292 -1.672240 11 1 0 3.282680 -0.009567 1.929898 12 1 0 1.148462 -0.002047 3.170960 13 8 0 -1.295724 0.032871 2.092010 14 1 0 -1.316510 0.256105 3.061966 15 1 0 -2.155432 -0.177062 1.635937 16 1 0 -1.019442 0.005461 -0.565692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379093 0.000000 3 C 2.433064 1.379025 0.000000 4 C 2.790335 2.364562 1.384318 0.000000 5 C 2.425686 2.748083 2.425701 1.401870 0.000000 6 C 1.384271 2.364593 2.790369 2.412513 1.401924 7 H 2.135114 3.352612 3.880466 3.405700 2.165285 8 N 3.691670 4.134983 3.691711 2.422889 1.387051 9 H 4.449330 4.669381 3.963803 2.595174 2.043128 10 H 3.964057 4.669412 4.449138 3.283809 2.043140 11 H 3.880434 3.352567 2.135144 1.090138 2.165242 12 H 3.421404 2.162159 1.093220 2.158668 3.419442 13 O 2.448853 1.475769 2.448693 3.710906 4.223751 14 H 3.341288 2.161592 2.670648 4.040434 4.807990 15 H 2.674281 2.162119 3.342048 4.510953 4.812318 16 H 1.093217 2.162220 3.421392 3.883507 3.419432 6 7 8 9 10 6 C 0.000000 7 H 1.090137 0.000000 8 N 2.422932 2.667771 0.000000 9 H 3.283840 3.626945 1.014672 0.000000 10 H 2.595217 2.431741 1.014653 1.678110 0.000000 11 H 3.405715 4.315187 2.667742 2.431485 3.626772 12 H 3.883542 4.973613 4.579218 4.686105 5.404553 13 O 3.711005 4.581617 5.610521 6.125032 6.125099 14 H 4.508231 5.445829 6.176376 6.588102 6.795961 15 H 4.045210 4.749785 6.183110 6.779565 6.571988 16 H 2.158612 2.468789 4.579150 5.405129 4.686810 11 12 13 14 15 11 H 0.000000 12 H 2.468842 0.000000 13 O 4.581470 2.671965 0.000000 14 H 4.743913 2.480848 0.995530 0.000000 15 H 5.448627 3.647279 0.995576 1.710258 0.000000 16 H 4.973575 4.320003 2.672164 3.648421 2.484142 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.644421 -1.216640 -0.005778 2 6 0 -1.293961 -0.000202 0.010761 3 6 0 -0.644600 1.216368 0.010706 4 6 0 0.739578 1.206275 -0.006183 5 6 0 1.453943 0.000160 -0.020667 6 6 0 0.739744 -1.206201 -0.019457 7 1 0 1.272019 -2.157414 -0.036038 8 7 0 2.840389 0.000493 -0.061611 9 1 0 3.290959 0.837642 0.292969 10 1 0 3.291118 -0.840442 0.283629 11 1 0 1.271718 2.157698 -0.010736 12 1 0 -1.196849 2.159721 0.026023 13 8 0 -2.769723 -0.000157 0.006187 14 1 0 -3.278449 0.829633 -0.202924 15 1 0 -3.280551 -0.827432 0.220294 16 1 0 -1.196606 -2.160150 -0.007727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4728794 1.4267494 1.1333170 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.6530526535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000671 -0.000070 -0.000009 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.878955787 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5130037621D-01 E2= -0.1468276972D+00 alpha-beta T2 = 0.2691992744D+00 E2= -0.8033259963D+00 beta-beta T2 = 0.5130037621D-01 E2= -0.1468276972D+00 ANorm= 0.1171238672D+01 E2 = -0.1096981391D+01 EUMP2 = -0.36197593717809D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.60D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=1.60D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=9.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.65D-04 Max=4.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.96D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-05 Max=4.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.18D-06 Max=1.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.25D-06 Max=3.57D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.10D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.29D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.24D-09 Max=7.65D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-09 Max=1.77D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.26D-10 Max=5.14D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.42D-10 Max=1.67D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.82D-11 Max=6.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017442980 0.001096355 -0.000582255 2 6 0.004972313 0.000604695 -0.002854408 3 6 -0.008196442 0.000445777 0.015426587 4 6 0.007477024 0.001398844 0.003200075 5 6 0.011100913 -0.005103499 -0.006418130 6 6 0.000915043 0.000454285 -0.008061213 7 1 0.000242514 -0.000156749 0.002246577 8 7 -0.004990631 -0.001342834 0.002877170 9 1 -0.000042184 0.001603674 -0.000145664 10 1 0.000107481 0.001570228 0.000119177 11 1 -0.001831206 -0.000110039 -0.001328271 12 1 0.001676421 -0.000398967 -0.003331767 13 8 -0.005258045 -0.000201979 0.002944549 14 1 -0.002286375 -0.002496121 -0.012489156 15 1 0.009819736 0.002217946 0.008194325 16 1 0.003736417 0.000418384 0.000202402 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442980 RMS 0.005438796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012701118 RMS 0.003264892 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.82D-02 DEPred=-2.91D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2246D-01 Trust test= 9.68D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00347 0.01983 0.02153 0.02566 Eigenvalues --- 0.02824 0.02837 0.02840 0.02853 0.02866 Eigenvalues --- 0.02868 0.02875 0.04339 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.22000 0.22906 0.23873 0.24994 Eigenvalues --- 0.24997 0.32279 0.33158 0.33274 0.33354 Eigenvalues --- 0.33407 0.38316 0.39792 0.44429 0.44432 Eigenvalues --- 0.49408 0.50634 0.50713 0.56270 0.56543 Eigenvalues --- 0.57066 0.61579 RFO step: Lambda=-1.68280583D-03 EMin= 3.46560786D-03 Quartic linear search produced a step of 0.19924. Iteration 1 RMS(Cart)= 0.04093690 RMS(Int)= 0.00229780 Iteration 2 RMS(Cart)= 0.00238562 RMS(Int)= 0.00019760 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00019744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60611 0.00314 0.01458 -0.00926 0.00528 2.61139 R2 2.61589 0.00751 0.01595 -0.00119 0.01477 2.63066 R3 2.06588 -0.00335 -0.00350 -0.00810 -0.01160 2.05428 R4 2.60598 0.00312 0.01455 -0.00925 0.00525 2.61123 R5 2.78880 -0.00266 -0.00976 0.00094 -0.00882 2.77998 R6 2.61598 0.00752 0.01596 -0.00120 0.01476 2.63075 R7 2.06589 -0.00334 -0.00349 -0.00807 -0.01157 2.05432 R8 2.64915 0.00686 0.02149 -0.00802 0.01350 2.66265 R9 2.06006 -0.00225 -0.00512 -0.00244 -0.00756 2.05250 R10 2.64925 0.00688 0.02150 -0.00801 0.01354 2.66279 R11 2.62115 -0.00567 0.00343 -0.01736 -0.01394 2.60721 R12 2.06006 -0.00225 -0.00511 -0.00244 -0.00755 2.05251 R13 1.91745 -0.00067 -0.00179 0.00013 -0.00166 1.91579 R14 1.91742 -0.00067 -0.00180 0.00014 -0.00166 1.91576 R15 1.88128 -0.01268 -0.02073 -0.01550 -0.03623 1.84505 R16 1.88137 -0.01270 -0.02072 -0.01557 -0.03630 1.84507 A1 2.05378 -0.00351 -0.00814 -0.00963 -0.01771 2.03607 A2 2.12162 0.00347 0.00874 0.01198 0.02070 2.14232 A3 2.10779 0.00004 -0.00061 -0.00236 -0.00299 2.10479 A4 2.16080 0.00650 0.01410 0.01447 0.02858 2.18938 A5 2.06120 -0.00323 -0.00702 -0.00713 -0.01416 2.04704 A6 2.06106 -0.00327 -0.00708 -0.00725 -0.01434 2.04671 A7 2.05376 -0.00349 -0.00813 -0.00957 -0.01766 2.03610 A8 2.12162 0.00347 0.00871 0.01200 0.02070 2.14232 A9 2.10781 0.00003 -0.00058 -0.00244 -0.00305 2.10476 A10 2.11289 0.00015 0.00094 0.00123 0.00229 2.11518 A11 2.07348 0.00014 -0.00180 0.00256 0.00070 2.07418 A12 2.09682 -0.00029 0.00086 -0.00379 -0.00299 2.09382 A13 2.07229 0.00018 0.00028 0.00218 0.00203 2.07432 A14 2.10535 -0.00010 -0.00016 -0.00160 -0.00243 2.10292 A15 2.10534 -0.00011 -0.00015 -0.00166 -0.00249 2.10285 A16 2.11285 0.00016 0.00094 0.00128 0.00234 2.11520 A17 2.07350 0.00013 -0.00181 0.00249 0.00058 2.07409 A18 2.09681 -0.00030 0.00086 -0.00384 -0.00307 2.09374 A19 2.01944 0.00088 0.00403 0.01087 0.01433 2.03377 A20 2.01948 0.00087 0.00402 0.01082 0.01427 2.03375 A21 1.94725 0.00021 -0.00154 0.01633 0.01402 1.96127 A22 2.10794 0.00154 0.00230 0.00861 0.01076 2.11870 A23 2.10878 0.00161 0.00246 0.00892 0.01123 2.12000 A24 2.06643 -0.00316 -0.00476 -0.01781 -0.02273 2.04370 D1 0.00321 0.00026 0.00094 0.00770 0.00863 0.01184 D2 3.12681 0.00038 0.00125 0.01368 0.01494 -3.14144 D3 -3.13879 0.00031 0.00100 0.00978 0.01083 -3.12796 D4 -0.01519 0.00042 0.00132 0.01576 0.01715 0.00195 D5 -0.00342 -0.00017 -0.00039 -0.00448 -0.00478 -0.00820 D6 -3.13803 0.00020 0.00090 0.00696 0.00796 -3.13007 D7 3.13858 -0.00021 -0.00046 -0.00654 -0.00694 3.13164 D8 0.00397 0.00015 0.00083 0.00490 0.00580 0.00977 D9 -0.00070 -0.00006 -0.00042 -0.00045 -0.00088 -0.00158 D10 -3.13959 0.00004 -0.00005 0.00208 0.00205 -3.13754 D11 -3.12430 -0.00017 -0.00073 -0.00643 -0.00720 -3.13150 D12 0.02000 -0.00007 -0.00036 -0.00389 -0.00427 0.01573 D13 -2.88126 0.00043 0.00111 0.11160 0.11279 -2.76847 D14 0.27029 0.00059 0.00169 0.14501 0.14678 0.41707 D15 0.24338 0.00063 0.00164 0.11746 0.11903 0.36242 D16 -2.88825 0.00079 0.00223 0.15087 0.15302 -2.73523 D17 -0.00164 -0.00025 -0.00066 -0.01018 -0.01089 -0.01253 D18 3.13718 -0.00028 -0.00112 -0.01014 -0.01126 3.12592 D19 3.13726 -0.00034 -0.00102 -0.01267 -0.01371 3.12355 D20 -0.00710 -0.00038 -0.00148 -0.01262 -0.01408 -0.02118 D21 0.00137 0.00033 0.00117 0.01314 0.01435 0.01573 D22 3.12142 -0.00124 -0.00456 -0.04368 -0.04821 3.07321 D23 -3.13741 0.00036 0.00164 0.01308 0.01473 -3.12269 D24 -0.01737 -0.00120 -0.00410 -0.04374 -0.04784 -0.06520 D25 0.00124 -0.00011 -0.00063 -0.00555 -0.00612 -0.00488 D26 3.13576 -0.00047 -0.00195 -0.01711 -0.01899 3.11677 D27 -3.11881 0.00146 0.00510 0.05127 0.05644 -3.06237 D28 0.01571 0.00109 0.00379 0.03970 0.04357 0.05928 D29 0.41941 -0.00036 -0.00021 0.00327 0.00275 0.42217 D30 2.74424 0.00192 0.00597 0.05308 0.05919 2.80344 D31 -2.74413 -0.00195 -0.00606 -0.05458 -0.06078 -2.80492 D32 -0.41930 0.00033 0.00012 -0.00478 -0.00434 -0.42365 Item Value Threshold Converged? Maximum Force 0.012701 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.187668 0.001800 NO RMS Displacement 0.040810 0.001200 NO Predicted change in Energy=-1.545173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084165 0.007975 -0.032188 2 6 0 -0.016443 0.008364 1.348041 3 6 0 1.147031 -0.012703 2.093205 4 6 0 2.343712 -0.038126 1.382335 5 6 0 2.355300 -0.057044 -0.026505 6 6 0 1.127250 -0.030454 -0.716951 7 1 0 1.115638 -0.021073 -1.802989 8 7 0 3.548128 -0.000900 -0.717530 9 1 0 4.373325 -0.320819 -0.223083 10 1 0 3.528706 -0.316742 -1.680654 11 1 0 3.280102 -0.040290 1.932666 12 1 0 1.149110 -0.015136 3.180299 13 8 0 -1.288613 0.048547 2.085675 14 1 0 -1.330141 0.355414 3.011624 15 1 0 -2.121305 -0.264231 1.683071 16 1 0 -1.025717 0.037562 -0.574721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381889 0.000000 3 C 2.456332 1.381805 0.000000 4 C 2.810264 2.360861 1.392131 0.000000 5 C 2.440339 2.742047 2.440297 1.409014 0.000000 6 C 1.392086 2.360875 2.810281 2.426280 1.409089 7 H 2.139184 3.348352 3.896330 3.413904 2.166553 8 N 3.696393 4.119810 3.696706 2.421040 1.379676 9 H 4.473675 4.674062 3.983604 2.603192 2.044662 10 H 3.984435 4.674053 4.472900 3.296019 2.044636 11 H 3.896315 3.348336 2.139281 1.086138 2.166538 12 H 3.441159 2.171689 1.087099 2.158768 3.426404 13 O 2.436736 1.471100 2.436426 3.700808 4.213141 14 H 3.307259 2.147966 2.667468 4.038150 4.794041 15 H 2.676966 2.148720 3.303558 4.480841 4.796412 16 H 1.087078 2.171751 3.441103 3.897287 3.426481 6 7 8 9 10 6 C 0.000000 7 H 1.086141 0.000000 8 N 2.421059 2.663763 0.000000 9 H 3.296244 3.632971 1.013793 0.000000 10 H 2.603398 2.434191 1.013776 1.684610 0.000000 11 H 3.413991 4.317452 2.664006 2.433328 3.632397 12 H 3.897341 4.983404 4.576960 4.698087 5.420546 13 O 3.700992 4.572415 5.590569 6.125711 6.125785 14 H 4.482179 5.413324 6.150696 6.591673 6.788053 15 H 4.045721 4.763354 6.162361 6.768814 6.575715 16 H 2.158731 2.469308 4.576235 5.422337 4.700148 11 12 13 14 15 11 H 0.000000 12 H 2.469484 0.000000 13 O 4.572139 2.672966 0.000000 14 H 4.751323 2.512458 0.976357 0.000000 15 H 5.411805 3.605461 0.976369 1.665819 0.000000 16 H 4.983284 4.339680 2.673376 3.613250 2.527651 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.653395 -1.228649 -0.011760 2 6 0 -1.287175 -0.000772 0.004308 3 6 0 -0.654308 1.227550 0.013764 4 6 0 0.737737 1.213058 0.008310 5 6 0 1.454868 0.000193 0.008957 6 6 0 0.738585 -1.213190 -0.004145 7 1 0 1.273104 -2.158419 -0.027230 8 7 0 2.831818 0.001094 -0.077718 9 1 0 3.304525 0.842222 0.233454 10 1 0 3.305135 -0.842372 0.226055 11 1 0 1.271531 2.158943 0.000500 12 1 0 -1.197755 2.168923 0.030091 13 8 0 -2.758255 -0.000980 -0.003279 14 1 0 -3.265436 0.779729 -0.297448 15 1 0 -3.269493 -0.767666 0.319403 16 1 0 -1.196172 -2.170325 -0.031173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4097657 1.4329855 1.1348468 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.5788675583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.38D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000550 -0.000056 -0.000057 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.881874270 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5128460599D-01 E2= -0.1466527927D+00 alpha-beta T2 = 0.2690817185D+00 E2= -0.8025016143D+00 beta-beta T2 = 0.5128460599D-01 E2= -0.1466527927D+00 ANorm= 0.1171175021D+01 E2 = -0.1095807200D+01 EUMP2 = -0.36197768147018D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.62D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=9.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.88D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-05 Max=4.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.24D-06 Max=1.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-06 Max=3.61D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.09D-07 Max=1.23D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-07 Max=2.44D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.42D-08 Max=5.61D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.59D-09 Max=8.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.15D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.27D-10 Max=5.83D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.91D-10 Max=2.26D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.99D-11 Max=7.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017900 -0.000207751 0.001120186 2 6 0.003597198 0.000221308 -0.001835441 3 6 -0.001424352 -0.001067622 0.000161747 4 6 -0.000071616 0.000930897 0.000108070 5 6 0.002803104 0.000662481 -0.001588561 6 6 -0.000111186 0.000280665 0.000094068 7 1 0.000135757 -0.000298520 -0.000541426 8 7 -0.001888488 -0.002292760 0.001061895 9 1 0.000084239 0.000775834 -0.000158546 10 1 0.000186661 0.000759210 0.000016945 11 1 0.000545814 -0.000266377 0.000137501 12 1 0.000001573 -0.000275027 0.000188280 13 8 0.002013273 0.000981825 -0.001951670 14 1 -0.000901363 0.001974469 0.004000030 15 1 -0.003808688 -0.002692815 -0.000763478 16 1 -0.000144024 0.000514182 -0.000049601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000030 RMS 0.001428512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004452423 RMS 0.000943830 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-03 DEPred=-1.55D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4610D-01 Trust test= 1.13D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00354 0.01983 0.02176 0.02576 Eigenvalues --- 0.02813 0.02837 0.02845 0.02855 0.02864 Eigenvalues --- 0.02869 0.02889 0.03860 0.15598 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16051 0.21999 0.22569 0.23832 0.24910 Eigenvalues --- 0.25001 0.32376 0.33274 0.33337 0.33407 Eigenvalues --- 0.33519 0.39792 0.44394 0.44429 0.47818 Eigenvalues --- 0.48679 0.50590 0.50749 0.56211 0.56272 Eigenvalues --- 0.57069 0.62403 RFO step: Lambda=-1.03971577D-03 EMin= 2.73199140D-03 Quartic linear search produced a step of 0.11098. Iteration 1 RMS(Cart)= 0.04637168 RMS(Int)= 0.01790251 Iteration 2 RMS(Cart)= 0.01769945 RMS(Int)= 0.00105577 Iteration 3 RMS(Cart)= 0.00080746 RMS(Int)= 0.00060687 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00060687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00063 0.00059 0.00076 0.00134 2.61273 R2 2.63066 0.00094 0.00164 0.00512 0.00676 2.63742 R3 2.05428 0.00016 -0.00129 -0.00133 -0.00262 2.05166 R4 2.61123 -0.00053 0.00058 0.00093 0.00150 2.61274 R5 2.77998 0.00298 -0.00098 0.00752 0.00654 2.78652 R6 2.63075 0.00094 0.00164 0.00510 0.00674 2.63748 R7 2.05432 0.00019 -0.00128 -0.00125 -0.00253 2.05179 R8 2.66265 0.00070 0.00150 0.00515 0.00665 2.66931 R9 2.05250 0.00054 -0.00084 0.00021 -0.00063 2.05187 R10 2.66279 0.00073 0.00150 0.00521 0.00673 2.66952 R11 2.60721 -0.00189 -0.00155 -0.00545 -0.00700 2.60021 R12 2.05251 0.00054 -0.00084 0.00020 -0.00064 2.05187 R13 1.91579 -0.00025 -0.00018 -0.00098 -0.00116 1.91463 R14 1.91576 -0.00026 -0.00018 -0.00099 -0.00117 1.91459 R15 1.84505 0.00445 -0.00402 0.00497 0.00095 1.84600 R16 1.84507 0.00443 -0.00403 0.00490 0.00087 1.84594 A1 2.03607 -0.00007 -0.00197 -0.00381 -0.00578 2.03029 A2 2.14232 -0.00001 0.00230 0.00372 0.00600 2.14832 A3 2.10479 0.00007 -0.00033 0.00008 -0.00026 2.10453 A4 2.18938 0.00047 0.00317 0.00659 0.00975 2.19913 A5 2.04704 -0.00041 -0.00157 -0.00396 -0.00553 2.04150 A6 2.04671 -0.00007 -0.00159 -0.00257 -0.00417 2.04254 A7 2.03610 -0.00001 -0.00196 -0.00356 -0.00552 2.03058 A8 2.14232 0.00001 0.00230 0.00389 0.00619 2.14850 A9 2.10476 0.00000 -0.00034 -0.00033 -0.00067 2.10409 A10 2.11518 0.00002 0.00025 0.00081 0.00106 2.11623 A11 2.07418 0.00016 0.00008 0.00077 0.00082 2.07500 A12 2.09382 -0.00018 -0.00033 -0.00155 -0.00190 2.09192 A13 2.07432 -0.00050 0.00023 -0.00124 -0.00108 2.07323 A14 2.10292 0.00027 -0.00027 0.00046 0.00009 2.10301 A15 2.10285 0.00024 -0.00028 0.00033 -0.00004 2.10281 A16 2.11520 0.00009 0.00026 0.00113 0.00141 2.11661 A17 2.07409 0.00011 0.00006 0.00052 0.00057 2.07466 A18 2.09374 -0.00020 -0.00034 -0.00164 -0.00199 2.09174 A19 2.03377 0.00056 0.00159 0.01071 0.01190 2.04567 A20 2.03375 0.00056 0.00158 0.01072 0.01190 2.04565 A21 1.96127 -0.00011 0.00156 0.00737 0.00840 1.96967 A22 2.11870 0.00036 0.00119 0.00235 0.00064 2.11934 A23 2.12000 0.00038 0.00125 0.00254 0.00088 2.12088 A24 2.04370 -0.00076 -0.00252 -0.01005 -0.01552 2.02817 D1 0.01184 -0.00009 0.00096 -0.00243 -0.00149 0.01034 D2 -3.14144 0.00003 0.00166 0.00383 0.00550 -3.13594 D3 -3.12796 0.00011 0.00120 0.00499 0.00620 -3.12176 D4 0.00195 0.00023 0.00190 0.01126 0.01319 0.01514 D5 -0.00820 -0.00004 -0.00053 -0.00188 -0.00241 -0.01061 D6 -3.13007 -0.00011 0.00088 -0.00272 -0.00183 -3.13190 D7 3.13164 -0.00024 -0.00077 -0.00913 -0.00989 3.12175 D8 0.00977 -0.00031 0.00064 -0.00997 -0.00931 0.00046 D9 -0.00158 0.00023 -0.00010 0.00841 0.00833 0.00674 D10 -3.13754 0.00022 0.00023 0.00855 0.00880 -3.12874 D11 -3.13150 0.00011 -0.00080 0.00216 0.00134 -3.13016 D12 0.01573 0.00010 -0.00047 0.00230 0.00182 0.01755 D13 -2.76847 0.00052 0.01252 0.13999 0.15276 -2.61571 D14 0.41707 0.00114 0.01629 0.28368 0.29977 0.71684 D15 0.36242 0.00064 0.01321 0.14579 0.15920 0.52162 D16 -2.73523 0.00125 0.01698 0.28949 0.30621 -2.42902 D17 -0.01253 -0.00024 -0.00121 -0.01023 -0.01143 -0.02397 D18 3.12592 0.00007 -0.00125 0.00094 -0.00029 3.12563 D19 3.12355 -0.00024 -0.00152 -0.01035 -0.01187 3.11168 D20 -0.02118 0.00008 -0.00156 0.00082 -0.00073 -0.02191 D21 0.01573 0.00012 0.00159 0.00646 0.00807 0.02379 D22 3.07321 0.00021 -0.00535 0.00038 -0.00495 3.06826 D23 -3.12269 -0.00020 0.00163 -0.00484 -0.00319 -3.12588 D24 -0.06520 -0.00012 -0.00531 -0.01092 -0.01621 -0.08141 D25 -0.00488 0.00002 -0.00068 -0.00010 -0.00076 -0.00565 D26 3.11677 0.00010 -0.00211 0.00078 -0.00132 3.11545 D27 -3.06237 -0.00006 0.00626 0.00597 0.01225 -3.05012 D28 0.05928 0.00001 0.00484 0.00684 0.01169 0.07098 D29 0.42217 -0.00064 0.00031 -0.01694 -0.01678 0.40538 D30 2.80344 0.00057 0.00657 0.02218 0.02890 2.83233 D31 -2.80492 -0.00059 -0.00675 -0.02319 -0.03008 -2.83499 D32 -0.42365 0.00062 -0.00048 0.01593 0.01560 -0.40804 Item Value Threshold Converged? Maximum Force 0.004452 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.338690 0.001800 NO RMS Displacement 0.060461 0.001200 NO Predicted change in Energy=-6.600720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089041 0.030042 -0.040655 2 6 0 -0.018436 0.023122 1.340121 3 6 0 1.139440 -0.020240 2.094458 4 6 0 2.340497 -0.052000 1.384230 5 6 0 2.356450 -0.068950 -0.028113 6 6 0 1.127310 -0.023733 -0.722910 7 1 0 1.120398 -0.011291 -1.808619 8 7 0 3.548197 -0.013342 -0.713642 9 1 0 4.380042 -0.318192 -0.222085 10 1 0 3.537629 -0.300824 -1.685099 11 1 0 3.275647 -0.071325 1.935673 12 1 0 1.139604 -0.035423 3.180112 13 8 0 -1.295718 0.072105 2.075299 14 1 0 -1.361131 0.490870 2.955420 15 1 0 -2.072623 -0.443458 1.784086 16 1 0 -1.026348 0.082983 -0.585982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382598 0.000000 3 C 2.463819 1.382600 0.000000 4 C 2.817745 2.360541 1.395697 0.000000 5 C 2.447526 2.742376 2.447202 1.412535 0.000000 6 C 1.395662 2.360302 2.817397 2.431597 1.412648 7 H 2.142463 3.348536 3.903134 3.418272 2.168260 8 N 3.699229 4.115841 3.699674 2.420971 1.375973 9 H 4.486301 4.680128 3.994578 2.609761 2.048090 10 H 3.995799 4.680011 4.484985 3.303910 2.048060 11 H 3.903495 3.348819 2.142709 1.085803 2.168268 12 H 3.447781 2.174868 1.085760 2.160465 3.431406 13 O 2.436206 1.474562 2.436984 3.703382 4.216938 14 H 3.287406 2.151931 2.693574 4.057757 4.799508 15 H 2.736508 2.152785 3.254657 4.448455 4.800105 16 H 1.085692 2.174705 3.447615 3.903280 3.431854 6 7 8 9 10 6 C 0.000000 7 H 1.085802 0.000000 8 N 2.420928 2.663304 0.000000 9 H 3.304210 3.638208 1.013177 0.000000 10 H 2.610025 2.437641 1.013157 1.688304 0.000000 11 H 3.418433 4.320697 2.663929 2.436504 3.637485 12 H 3.903059 4.988827 4.578551 4.706946 5.430584 13 O 3.702731 4.574865 5.590081 6.135516 6.135219 14 H 4.470712 5.395018 6.149613 6.611519 6.794045 15 H 4.086657 4.825938 6.165814 6.758499 6.597766 16 H 2.160643 2.472296 4.577339 5.433453 4.710122 11 12 13 14 15 11 H 0.000000 12 H 2.472367 0.000000 13 O 4.575745 2.676372 0.000000 14 H 4.780759 2.565374 0.976861 0.000000 15 H 5.363344 3.526157 0.976827 1.658679 0.000000 16 H 4.988959 4.346128 2.674900 3.580499 2.643681 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.654628 -1.234506 -0.018435 2 6 0 -1.284603 -0.003879 -0.002163 3 6 0 -0.659228 1.229054 0.016932 4 6 0 0.736395 1.215769 0.011409 5 6 0 1.457706 0.001297 0.016470 6 6 0 0.740813 -1.215786 -0.002126 7 1 0 1.278032 -2.159141 -0.023194 8 7 0 2.830569 0.004197 -0.075943 9 1 0 3.312399 0.848030 0.210961 10 1 0 3.315457 -0.840256 0.203823 11 1 0 1.269986 2.161416 0.010671 12 1 0 -1.202185 2.169000 0.040916 13 8 0 -2.759130 -0.007264 -0.011654 14 1 0 -3.267550 0.719285 -0.421402 15 1 0 -3.271757 -0.645155 0.521731 16 1 0 -1.194047 -2.176144 -0.051195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3864660 1.4308636 1.1337601 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.2014197320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.50D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001302 -0.000019 -0.000323 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.883182891 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5129436057D-01 E2= -0.1465940886D+00 alpha-beta T2 = 0.2693231420D+00 E2= -0.8025743811D+00 beta-beta T2 = 0.5129436057D-01 E2= -0.1465940886D+00 ANorm= 0.1171286414D+01 E2 = -0.1095762558D+01 EUMP2 = -0.36197894544895D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.65D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.53D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.58D-04 Max=9.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-04 Max=3.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.96D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.19D-06 Max=1.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-06 Max=3.61D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.12D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=2.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-08 Max=5.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=9.17D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.46D-09 Max=2.91D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.01D-10 Max=1.41D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.68D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.93D-11 Max=3.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004463131 -0.000454217 0.000121854 2 6 0.001591968 -0.000732826 0.000902734 3 6 0.002394439 -0.001572594 -0.004809598 4 6 -0.002377472 0.000571308 -0.000592069 5 6 -0.000615111 0.001989187 0.000511604 6 6 -0.000724341 0.000157467 0.002701800 7 1 0.000026249 -0.000166289 -0.000797745 8 7 -0.000951504 -0.002027364 0.000504389 9 1 0.000033842 0.000430692 0.000094022 10 1 -0.000061449 0.000421145 -0.000063264 11 1 0.000732444 -0.000152014 0.000335755 12 1 -0.000584361 -0.000191582 0.000764983 13 8 -0.000982913 0.004313509 -0.004015359 14 1 0.000169819 0.001608138 0.003676098 15 1 -0.002184140 -0.004708702 0.000301505 16 1 -0.000930603 0.000514142 0.000363292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809598 RMS 0.001838319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004132458 RMS 0.001121742 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.26D-03 DEPred=-6.60D-04 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 1.4270D+00 1.4613D+00 Trust test= 1.91D+00 RLast= 4.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02242 0.00052 0.01983 0.02075 0.02294 Eigenvalues --- 0.02754 0.02828 0.02838 0.02847 0.02859 Eigenvalues --- 0.02863 0.02871 0.03311 0.11897 0.15973 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16040 0.20078 0.21997 0.23652 0.24765 Eigenvalues --- 0.24880 0.31702 0.33260 0.33274 0.33340 Eigenvalues --- 0.33407 0.39779 0.41184 0.44417 0.44429 Eigenvalues --- 0.46078 0.50296 0.50785 0.53829 0.56270 Eigenvalues --- 0.57066 0.59831 RFO step: Lambda=-2.30432505D-02 EMin=-2.24197323D-02 I= 1 Eig= -2.24D-02 Dot1= 2.26D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.24D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05015467 RMS(Int)= 0.02217938 Iteration 2 RMS(Cart)= 0.02112800 RMS(Int)= 0.00947634 Iteration 3 RMS(Cart)= 0.00125584 RMS(Int)= 0.00937558 Iteration 4 RMS(Cart)= 0.00005840 RMS(Int)= 0.00937546 Iteration 5 RMS(Cart)= 0.00000343 RMS(Int)= 0.00937546 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00937546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61273 -0.00158 0.00000 -0.00837 -0.00833 2.60440 R2 2.63742 -0.00243 0.00000 -0.04514 -0.04514 2.59228 R3 2.05166 0.00065 0.00000 0.01110 0.01110 2.06276 R4 2.61274 -0.00121 0.00000 -0.00516 -0.00512 2.60761 R5 2.78652 0.00262 0.00000 -0.01867 -0.01867 2.76785 R6 2.63748 -0.00237 0.00000 -0.04415 -0.04415 2.59333 R7 2.05179 0.00077 0.00000 0.01302 0.01302 2.06481 R8 2.66931 -0.00193 0.00000 -0.03529 -0.03534 2.63397 R9 2.05187 0.00080 0.00000 0.00413 0.00413 2.05600 R10 2.66952 -0.00174 0.00000 -0.03348 -0.03352 2.63600 R11 2.60021 -0.00116 0.00000 0.01826 0.01826 2.61847 R12 2.05187 0.00080 0.00000 0.00404 0.00404 2.05591 R13 1.91463 -0.00006 0.00000 0.00383 0.00383 1.91845 R14 1.91459 -0.00006 0.00000 0.00384 0.00384 1.91843 R15 1.84600 0.00399 0.00000 -0.01771 -0.01771 1.82829 R16 1.84594 0.00413 0.00000 -0.01462 -0.01462 1.83132 A1 2.03029 0.00082 0.00000 0.03035 0.03046 2.06075 A2 2.14832 -0.00122 0.00000 -0.04725 -0.04731 2.10101 A3 2.10453 0.00040 0.00000 0.01686 0.01680 2.12133 A4 2.19913 -0.00148 0.00000 -0.05413 -0.05403 2.14510 A5 2.04150 -0.00028 0.00000 0.00440 0.00426 2.04576 A6 2.04254 0.00176 0.00000 0.04964 0.04949 2.09203 A7 2.03058 0.00101 0.00000 0.03479 0.03488 2.06546 A8 2.14850 -0.00110 0.00000 -0.04269 -0.04276 2.10575 A9 2.10409 0.00009 0.00000 0.00795 0.00788 2.11197 A10 2.11623 -0.00027 0.00000 -0.01247 -0.01247 2.10376 A11 2.07500 0.00022 0.00000 0.00119 0.00114 2.07614 A12 2.09192 0.00005 0.00000 0.01139 0.01134 2.10326 A13 2.07323 -0.00007 0.00000 0.00930 0.00883 2.08206 A14 2.10301 0.00007 0.00000 -0.00222 -0.00268 2.10033 A15 2.10281 0.00004 0.00000 -0.00226 -0.00273 2.10007 A16 2.11661 -0.00001 0.00000 -0.00744 -0.00741 2.10920 A17 2.07466 0.00005 0.00000 -0.00261 -0.00263 2.07202 A18 2.09174 -0.00003 0.00000 0.01010 0.01009 2.10183 A19 2.04567 0.00016 0.00000 -0.03040 -0.03201 2.01366 A20 2.04565 0.00015 0.00000 -0.03083 -0.03244 2.01321 A21 1.96967 0.00013 0.00000 -0.00508 -0.00736 1.96232 A22 2.11934 -0.00044 0.00000 -0.05939 -0.09785 2.02149 A23 2.12088 -0.00029 0.00000 -0.05430 -0.09266 2.02823 A24 2.02817 0.00031 0.00000 0.02789 -0.02231 2.00587 D1 0.01034 -0.00017 0.00000 -0.00883 -0.00901 0.00133 D2 -3.13594 -0.00016 0.00000 -0.03117 -0.03074 3.11651 D3 -3.12176 0.00009 0.00000 -0.00427 -0.00451 -3.12627 D4 0.01514 0.00010 0.00000 -0.02661 -0.02623 -0.01109 D5 -0.01061 0.00001 0.00000 0.00744 0.00763 -0.00298 D6 -3.13190 -0.00010 0.00000 0.00440 0.00459 -3.12732 D7 3.12175 -0.00026 0.00000 0.00263 0.00270 3.12445 D8 0.00046 -0.00037 0.00000 -0.00042 -0.00035 0.00011 D9 0.00674 0.00026 0.00000 -0.00185 -0.00183 0.00491 D10 -3.12874 0.00019 0.00000 -0.01114 -0.01099 -3.13973 D11 -3.13016 0.00026 0.00000 0.02060 0.02057 -3.10959 D12 0.01755 0.00018 0.00000 0.01131 0.01141 0.02896 D13 -2.61571 -0.00020 0.00000 -0.22118 -0.20627 -2.82198 D14 0.71684 0.00249 0.00000 0.32426 0.31011 1.02695 D15 0.52162 -0.00020 0.00000 -0.24173 -0.22759 0.29403 D16 -2.42902 0.00249 0.00000 0.30370 0.28880 -2.14022 D17 -0.02397 -0.00019 0.00000 0.01451 0.01445 -0.00952 D18 3.12563 0.00008 0.00000 0.00005 0.00005 3.12568 D19 3.11168 -0.00012 0.00000 0.02336 0.02345 3.13513 D20 -0.02191 0.00015 0.00000 0.00889 0.00906 -0.01285 D21 0.02379 0.00005 0.00000 -0.01580 -0.01581 0.00799 D22 3.06826 0.00050 0.00000 0.04047 0.04062 3.10888 D23 -3.12588 -0.00023 0.00000 -0.00124 -0.00124 -3.12711 D24 -0.08141 0.00022 0.00000 0.05503 0.05519 -0.02622 D25 -0.00565 0.00004 0.00000 0.00390 0.00408 -0.00156 D26 3.11545 0.00015 0.00000 0.00682 0.00703 3.12248 D27 -3.05012 -0.00041 0.00000 -0.05237 -0.05234 -3.10246 D28 0.07098 -0.00030 0.00000 -0.04944 -0.04939 0.02158 D29 0.40538 -0.00056 0.00000 0.01847 0.01785 0.42323 D30 2.83233 0.00010 0.00000 -0.07487 -0.07404 2.75830 D31 -2.83499 -0.00011 0.00000 0.07634 0.07551 -2.75949 D32 -0.40804 0.00055 0.00000 -0.01700 -0.01638 -0.42442 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.241859 0.001800 NO RMS Displacement 0.064763 0.001200 NO Predicted change in Energy=-4.923484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064739 0.058940 -0.047579 2 6 0 -0.039044 0.053438 1.330361 3 6 0 1.132456 0.007720 2.058089 4 6 0 2.322457 -0.028086 1.375510 5 6 0 2.339673 -0.029686 -0.018219 6 6 0 1.132519 0.015269 -0.715740 7 1 0 1.125054 0.032750 -1.803512 8 7 0 3.544088 -0.026787 -0.703321 9 1 0 4.336897 -0.400465 -0.191019 10 1 0 3.502230 -0.371157 -1.657400 11 1 0 3.252677 -0.049127 1.939396 12 1 0 1.109803 0.003193 3.150495 13 8 0 -1.326271 0.133169 2.024614 14 1 0 -1.288339 0.402330 2.953132 15 1 0 -1.962273 -0.571444 1.829259 16 1 0 -1.015272 0.110289 -0.581773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378190 0.000000 3 C 2.422754 1.379888 0.000000 4 C 2.780551 2.363339 1.372333 0.000000 5 C 2.406225 2.735667 2.402047 1.393836 0.000000 6 C 1.371777 2.358081 2.773839 2.406483 1.394912 7 H 2.121225 3.343159 3.861689 3.397596 2.160201 8 N 3.668921 4.120818 3.666408 2.411208 1.385637 9 H 4.427870 4.655050 3.936184 2.578886 2.038686 10 H 3.936975 4.652700 4.423147 3.272324 2.038395 11 H 3.868462 3.349160 2.124301 1.087989 2.160141 12 H 3.407393 2.152965 1.092649 2.149902 3.399178 13 O 2.427128 1.464683 2.462153 3.709522 4.199861 14 H 3.258739 2.077462 2.610952 3.963836 4.709357 15 H 2.742359 2.082831 3.156761 4.342814 4.713111 16 H 1.091564 2.147675 3.404722 3.871762 3.404827 6 7 8 9 10 6 C 0.000000 7 H 1.087938 0.000000 8 N 2.411968 2.658137 0.000000 9 H 3.273562 3.619909 1.015202 0.000000 10 H 2.579066 2.415668 1.015189 1.687542 0.000000 11 H 3.398377 4.306140 2.658829 2.416121 3.619795 12 H 3.866320 4.954118 4.558349 4.662917 5.383279 13 O 3.683623 4.546826 5.584587 6.104528 6.093110 14 H 4.412594 5.346655 6.075043 6.494109 6.693642 15 H 4.049566 4.805586 6.085279 6.617424 6.485190 16 H 2.154062 2.465696 4.563040 5.390665 4.668682 11 12 13 14 15 11 H 0.000000 12 H 2.461993 0.000000 13 O 4.583368 2.686811 0.000000 14 H 4.674645 2.439128 0.967488 0.000000 15 H 5.242199 3.393158 0.969093 1.632640 0.000000 16 H 4.959546 4.296188 2.624975 3.557444 2.678552 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.638018 -1.212728 -0.017455 2 6 0 -1.296334 -0.002031 -0.001876 3 6 0 -0.636602 1.209870 0.010111 4 6 0 0.735686 1.204726 0.000365 5 6 0 1.439320 0.001572 -0.009688 6 6 0 0.733713 -1.201674 -0.019470 7 1 0 1.264102 -2.151216 -0.045331 8 7 0 2.824092 0.000979 -0.058622 9 1 0 3.272161 0.841696 0.292181 10 1 0 3.270566 -0.845797 0.279374 11 1 0 1.265931 2.154739 -0.005479 12 1 0 -1.195876 2.148433 0.024077 13 8 0 -2.760317 -0.035202 -0.032658 14 1 0 -3.195075 0.788146 -0.295560 15 1 0 -3.192927 -0.512388 0.691416 16 1 0 -1.201587 -2.147259 -0.040980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5082862 1.4425178 1.1473278 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.6142156755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 3.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000909 -0.000027 0.000602 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.885630496 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5080226133D-01 E2= -0.1464043046D+00 alpha-beta T2 = 0.2664684303D+00 E2= -0.8008272654D+00 beta-beta T2 = 0.5080226133D-01 E2= -0.1464043046D+00 ANorm= 0.1169646508D+01 E2 = -0.1093635875D+01 EUMP2 = -0.36197926637050D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.60D-03 Max=1.06D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=9.45D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.83D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=3.96D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.68D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.06D-06 Max=3.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.60D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=2.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.49D-08 Max=6.58D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.76D-09 Max=8.42D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.32D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.06D-10 Max=5.34D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.28D-10 Max=1.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.08D-11 Max=3.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027840106 0.002406682 0.001988587 2 6 0.013650487 -0.001962411 -0.006228609 3 6 -0.018537775 0.000520245 0.023959933 4 6 0.013020755 0.001285885 0.004548448 5 6 0.019561234 -0.003779351 -0.011327978 6 6 0.002546584 0.000410984 -0.014309520 7 1 0.001012832 -0.000430220 0.000681120 8 7 -0.005422795 -0.002260290 0.002895914 9 1 0.000293452 0.001499669 -0.001822612 10 1 0.001762245 0.001418879 0.000730616 11 1 -0.000358152 -0.000300028 -0.001040850 12 1 0.002639111 -0.000483934 -0.002198264 13 8 0.004284378 0.013228494 -0.016202665 14 1 -0.001175182 0.001218136 0.016762404 15 1 -0.008813633 -0.013240455 0.002593654 16 1 0.003376565 0.000467715 -0.001030179 ------------------------------------------------------------------- Cartesian Forces: Max 0.027840106 RMS 0.009061918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019064980 RMS 0.005367946 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.01018 0.01983 0.02134 0.02688 Eigenvalues --- 0.02777 0.02837 0.02842 0.02853 0.02861 Eigenvalues --- 0.02869 0.02930 0.04068 0.15335 0.15982 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16032 Eigenvalues --- 0.16277 0.21998 0.23374 0.24371 0.24790 Eigenvalues --- 0.24981 0.32126 0.33274 0.33322 0.33405 Eigenvalues --- 0.33692 0.39797 0.44381 0.44429 0.45942 Eigenvalues --- 0.49337 0.50597 0.50878 0.56267 0.57028 Eigenvalues --- 0.57983 0.81331 RFO step: Lambda=-4.31198035D-03 EMin= 4.05813314D-04 Quartic linear search produced a step of -0.37593. Iteration 1 RMS(Cart)= 0.05655543 RMS(Int)= 0.03227706 Iteration 2 RMS(Cart)= 0.03538785 RMS(Int)= 0.00409696 Iteration 3 RMS(Cart)= 0.00246004 RMS(Int)= 0.00315654 Iteration 4 RMS(Cart)= 0.00001152 RMS(Int)= 0.00315653 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00315653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60440 0.00746 0.00313 0.00070 0.00382 2.60822 R2 2.59228 0.01889 0.01697 0.00088 0.01786 2.61014 R3 2.06276 -0.00241 -0.00417 -0.00099 -0.00516 2.05760 R4 2.60761 0.00511 0.00193 0.00141 0.00331 2.61093 R5 2.76785 0.00657 0.00702 0.01614 0.02316 2.79101 R6 2.59333 0.01906 0.01660 0.00139 0.01798 2.61131 R7 2.06481 -0.00225 -0.00489 0.00034 -0.00455 2.06025 R8 2.63397 0.01492 0.01328 0.00314 0.01643 2.65040 R9 2.05600 -0.00084 -0.00155 0.00154 -0.00001 2.05599 R10 2.63600 0.01434 0.01260 0.00390 0.01652 2.65252 R11 2.61847 -0.00382 -0.00686 -0.00905 -0.01591 2.60256 R12 2.05591 -0.00069 -0.00152 0.00161 0.00009 2.05600 R13 1.91845 -0.00124 -0.00144 -0.00142 -0.00286 1.91559 R14 1.91843 -0.00124 -0.00144 -0.00143 -0.00287 1.91556 R15 1.82829 0.01638 0.00666 0.01488 0.02154 1.84983 R16 1.83132 0.01489 0.00549 0.01505 0.02054 1.85186 A1 2.06075 -0.00372 -0.01145 -0.00078 -0.01230 2.04845 A2 2.10101 0.00448 0.01779 -0.00553 0.01222 2.11323 A3 2.12133 -0.00076 -0.00632 0.00607 -0.00027 2.12106 A4 2.14510 0.00843 0.02031 0.00075 0.02101 2.16611 A5 2.04576 -0.00268 -0.00160 -0.01143 -0.01299 2.03277 A6 2.09203 -0.00575 -0.01860 0.01074 -0.00783 2.08420 A7 2.06546 -0.00445 -0.01311 0.00093 -0.01224 2.05322 A8 2.10575 0.00492 0.01607 -0.00204 0.01407 2.11982 A9 2.11197 -0.00047 -0.00296 0.00110 -0.00183 2.11015 A10 2.10376 0.00160 0.00469 -0.00121 0.00337 2.10713 A11 2.07614 -0.00007 -0.00043 0.00281 0.00231 2.07846 A12 2.10326 -0.00153 -0.00426 -0.00149 -0.00582 2.09745 A13 2.08206 -0.00243 -0.00332 -0.00061 -0.00383 2.07823 A14 2.10033 0.00132 0.00101 0.00061 0.00173 2.10205 A15 2.10007 0.00107 0.00103 -0.00006 0.00107 2.10114 A16 2.10920 0.00057 0.00278 0.00079 0.00357 2.11277 A17 2.07202 0.00076 0.00099 0.00156 0.00255 2.07457 A18 2.10183 -0.00133 -0.00379 -0.00234 -0.00613 2.09570 A19 2.01366 0.00234 0.01203 0.01683 0.02788 2.04153 A20 2.01321 0.00236 0.01220 0.01668 0.02789 2.04109 A21 1.96232 -0.00177 0.00277 0.01438 0.01586 1.97818 A22 2.02149 0.00083 0.03678 -0.06809 -0.01940 2.00209 A23 2.02823 0.00039 0.03483 -0.06582 -0.01912 2.00910 A24 2.00587 -0.00398 0.00839 -0.08007 -0.05437 1.95150 D1 0.00133 0.00038 0.00339 -0.00545 -0.00208 -0.00075 D2 3.11651 0.00030 0.01156 -0.00266 0.00872 3.12522 D3 -3.12627 0.00043 0.00169 0.01353 0.01530 -3.11097 D4 -0.01109 0.00035 0.00986 0.01631 0.02609 0.01500 D5 -0.00298 -0.00028 -0.00287 -0.00305 -0.00604 -0.00902 D6 -3.12732 -0.00005 -0.00172 -0.00362 -0.00542 -3.13273 D7 3.12445 -0.00029 -0.00101 -0.02235 -0.02339 3.10106 D8 0.00011 -0.00006 0.00013 -0.02292 -0.02277 -0.02266 D9 0.00491 -0.00012 0.00069 0.01659 0.01732 0.02223 D10 -3.13973 0.00002 0.00413 0.01371 0.01788 -3.12185 D11 -3.10959 -0.00008 -0.00773 0.01406 0.00628 -3.10331 D12 0.02896 0.00005 -0.00429 0.01118 0.00684 0.03580 D13 -2.82198 -0.00166 0.07754 0.17454 0.24629 -2.57570 D14 1.02695 0.00361 -0.11658 0.48994 0.37899 1.40594 D15 0.29403 -0.00151 0.08556 0.17709 0.25701 0.55104 D16 -2.14022 0.00375 -0.10857 0.49249 0.38972 -1.75050 D17 -0.00952 -0.00027 -0.00543 -0.01922 -0.02458 -0.03410 D18 3.12568 -0.00007 -0.00002 0.00043 0.00052 3.12620 D19 3.13513 -0.00042 -0.00882 -0.01632 -0.02517 3.10996 D20 -0.01285 -0.00022 -0.00340 0.00332 -0.00007 -0.01292 D21 0.00799 0.00037 0.00594 0.01130 0.01730 0.02528 D22 3.10888 -0.00079 -0.01527 0.00985 -0.00543 3.10345 D23 -3.12711 0.00016 0.00046 -0.00867 -0.00811 -3.13522 D24 -0.02622 -0.00100 -0.02075 -0.01011 -0.03083 -0.05705 D25 -0.00156 -0.00008 -0.00153 0.00014 -0.00140 -0.00296 D26 3.12248 -0.00029 -0.00264 0.00075 -0.00194 3.12054 D27 -3.10246 0.00107 0.01968 0.00157 0.02130 -3.08117 D28 0.02158 0.00086 0.01857 0.00219 0.02075 0.04233 D29 0.42323 -0.00061 -0.00671 -0.03009 -0.03717 0.38606 D30 2.75830 0.00184 0.02783 0.02969 0.05787 2.81617 D31 -2.75949 -0.00187 -0.02839 -0.03157 -0.06031 -2.81979 D32 -0.42442 0.00058 0.00616 0.02821 0.03474 -0.38969 Item Value Threshold Converged? Maximum Force 0.019065 0.000450 NO RMS Force 0.005368 0.000300 NO Maximum Displacement 0.417147 0.001800 NO RMS Displacement 0.086683 0.001200 NO Predicted change in Energy=-3.574956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078656 0.070399 -0.070073 2 6 0 -0.049397 0.049667 1.309674 3 6 0 1.108998 -0.024563 2.059038 4 6 0 2.311603 -0.054170 1.379060 5 6 0 2.342346 -0.051013 -0.023131 6 6 0 1.132434 0.013736 -0.731770 7 1 0 1.138222 0.036967 -1.819494 8 7 0 3.544666 -0.035342 -0.694624 9 1 0 4.358148 -0.366857 -0.188749 10 1 0 3.531676 -0.322479 -1.666689 11 1 0 3.238989 -0.097878 1.946291 12 1 0 1.080809 -0.056497 3.148445 13 8 0 -1.353963 0.132731 1.997102 14 1 0 -1.333859 0.597686 2.858284 15 1 0 -1.850624 -0.710391 2.050003 16 1 0 -1.019476 0.158348 -0.611073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380213 0.000000 3 C 2.439806 1.381642 0.000000 4 C 2.798007 2.364300 1.381848 0.000000 5 C 2.424499 2.739879 2.420180 1.402532 0.000000 6 C 1.381229 2.359134 2.791169 2.418813 1.403655 7 H 2.131286 3.346982 3.879129 3.408207 2.164388 8 N 3.678275 4.116033 3.676309 2.412668 1.377216 9 H 4.459877 4.673887 3.965688 2.596949 2.047106 10 H 3.967119 4.671329 4.454117 3.291983 2.046822 11 H 3.885976 3.352690 2.134232 1.087982 2.164437 12 H 3.423349 2.160952 1.090239 2.155361 3.413268 13 O 2.429713 1.476939 2.468756 3.722000 4.216373 14 H 3.229371 2.085272 2.644531 3.987783 4.715702 15 H 2.871276 2.090501 3.038060 4.266723 4.723734 16 H 1.088834 2.154562 3.419555 3.886114 3.419262 6 7 8 9 10 6 C 0.000000 7 H 1.087987 0.000000 8 N 2.413017 2.657355 0.000000 9 H 3.293167 3.631849 1.013688 0.000000 10 H 2.596820 2.425114 1.013669 1.693910 0.000000 11 H 3.409112 4.314225 2.659283 2.425544 3.631767 12 H 3.881194 4.969149 4.565109 4.687658 5.409529 13 O 3.693653 4.559227 5.591977 6.136428 6.123728 14 H 4.394552 5.320450 6.068269 6.527917 6.707869 15 H 4.142615 4.946185 6.090799 6.609000 6.552361 16 H 2.160138 2.476019 4.569014 5.419690 4.696648 11 12 13 14 15 11 H 0.000000 12 H 2.470754 0.000000 13 O 4.599018 2.699910 0.000000 14 H 4.714497 2.518486 0.978888 0.000000 15 H 5.127386 3.198039 0.979962 1.622168 0.000000 16 H 4.973961 4.311767 2.629661 3.511167 2.920076 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.640337 -1.227314 -0.014500 2 6 0 -1.292013 -0.010687 -0.003224 3 6 0 -0.649438 1.212279 0.016466 4 6 0 0.732288 1.210838 -0.001868 5 6 0 1.447820 0.004564 0.001956 6 6 0 0.740732 -1.207956 -0.006278 7 1 0 1.279352 -2.153109 -0.023293 8 7 0 2.823558 0.009180 -0.061650 9 1 0 3.294508 0.857638 0.231419 10 1 0 3.299787 -0.836264 0.231534 11 1 0 1.262235 2.161028 -0.001615 12 1 0 -1.208080 2.148136 0.043133 13 8 0 -2.767991 -0.054192 -0.033939 14 1 0 -3.189726 0.693476 -0.504421 15 1 0 -3.196962 -0.229551 0.829519 16 1 0 -1.196399 -2.162416 -0.058528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4508055 1.4351080 1.1418430 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.4011017235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.13D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004653 -0.000038 -0.000892 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.888352667 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5097416981D-01 E2= -0.1464630655D+00 alpha-beta T2 = 0.2679456818D+00 E2= -0.8022253804D+00 beta-beta T2 = 0.5097416981D-01 E2= -0.1464630655D+00 ANorm= 0.1170424718D+01 E2 = -0.1095151511D+01 EUMP2 = -0.36198350417806D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.67D-03 Max=1.03D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-03 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.82D-04 Max=9.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-04 Max=3.31D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.05D-05 Max=9.89D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.90D-05 Max=3.58D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.53D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-06 Max=2.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.81D-08 Max=9.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=2.19D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.69D-09 Max=9.01D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.36D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.03D-10 Max=6.03D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=1.92D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.04D-11 Max=4.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014221747 0.002076669 0.000385689 2 6 0.007974074 -0.000454546 -0.002717758 3 6 -0.009102113 -0.000113474 0.012440748 4 6 0.006567193 -0.000356688 0.002750817 5 6 0.009954826 -0.001715033 -0.006023603 6 6 0.001219196 0.000625892 -0.007496305 7 1 0.000493732 -0.000130009 0.000715448 8 7 -0.002781845 -0.001240122 0.001579624 9 1 0.000018111 0.000721918 -0.000947881 10 1 0.000802783 0.000711795 0.000482374 11 1 -0.000550750 -0.000050602 -0.000628977 12 1 0.001708536 0.000205373 -0.001154223 13 8 -0.002488732 0.003625945 -0.008391917 14 1 0.000180703 0.001800357 0.006036072 15 1 -0.001565265 -0.005379052 0.003333397 16 1 0.001791298 -0.000328422 -0.000363504 ------------------------------------------------------------------- Cartesian Forces: Max 0.014221747 RMS 0.004468668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009219095 RMS 0.002582790 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.24D-03 DEPred=-3.57D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 2.4000D+00 2.0080D+00 Trust test= 1.19D+00 RLast= 6.69D-01 DXMaxT set to 2.01D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.01553 0.01984 0.02156 0.02707 Eigenvalues --- 0.02813 0.02837 0.02847 0.02861 0.02867 Eigenvalues --- 0.02883 0.02966 0.03447 0.14693 0.15933 Eigenvalues --- 0.15997 0.15999 0.16000 0.16021 0.16027 Eigenvalues --- 0.16050 0.21112 0.22000 0.23718 0.24839 Eigenvalues --- 0.24951 0.30867 0.33274 0.33327 0.33405 Eigenvalues --- 0.33599 0.39797 0.41887 0.44428 0.44433 Eigenvalues --- 0.46696 0.50535 0.50679 0.56039 0.56286 Eigenvalues --- 0.57109 0.62424 RFO step: Lambda=-5.57391650D-04 EMin= 5.46966795D-04 Quartic linear search produced a step of 0.99325. Iteration 1 RMS(Cart)= 0.05427162 RMS(Int)= 0.08311748 Iteration 2 RMS(Cart)= 0.05384936 RMS(Int)= 0.03833192 Iteration 3 RMS(Cart)= 0.03948723 RMS(Int)= 0.00511681 Iteration 4 RMS(Cart)= 0.00404338 RMS(Int)= 0.00272429 Iteration 5 RMS(Cart)= 0.00004882 RMS(Int)= 0.00272385 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00272385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60822 0.00403 0.00380 0.00030 0.00412 2.61234 R2 2.61014 0.00922 0.01774 -0.00592 0.01183 2.62198 R3 2.05760 -0.00139 -0.00512 -0.00047 -0.00560 2.05200 R4 2.61093 0.00311 0.00329 0.00192 0.00522 2.61614 R5 2.79101 0.00388 0.02300 0.00416 0.02716 2.81817 R6 2.61131 0.00922 0.01786 -0.00590 0.01195 2.62327 R7 2.06025 -0.00120 -0.00452 0.00068 -0.00384 2.05641 R8 2.65040 0.00777 0.01632 -0.00213 0.01418 2.66458 R9 2.05599 -0.00080 -0.00001 -0.00168 -0.00170 2.05429 R10 2.65252 0.00718 0.01641 -0.00274 0.01367 2.66619 R11 2.60256 -0.00225 -0.01581 -0.00202 -0.01782 2.58474 R12 2.05600 -0.00072 0.00009 -0.00165 -0.00156 2.05444 R13 1.91559 -0.00069 -0.00284 -0.00026 -0.00310 1.91249 R14 1.91556 -0.00067 -0.00285 -0.00018 -0.00303 1.91253 R15 1.84983 0.00617 0.02140 -0.01186 0.00954 1.85937 R16 1.85186 0.00560 0.02040 -0.01046 0.00994 1.86180 A1 2.04845 -0.00192 -0.01222 0.00243 -0.00981 2.03864 A2 2.11323 0.00220 0.01214 -0.00694 0.00510 2.11834 A3 2.12106 -0.00028 -0.00027 0.00463 0.00426 2.12532 A4 2.16611 0.00443 0.02087 -0.00322 0.01761 2.18372 A5 2.03277 -0.00208 -0.01290 -0.00876 -0.02177 2.01100 A6 2.08420 -0.00235 -0.00777 0.01213 0.00425 2.08845 A7 2.05322 -0.00256 -0.01216 0.00143 -0.01072 2.04250 A8 2.11982 0.00300 0.01397 0.00059 0.01455 2.13437 A9 2.11015 -0.00044 -0.00182 -0.00200 -0.00383 2.10631 A10 2.10713 0.00091 0.00335 -0.00084 0.00238 2.10951 A11 2.07846 -0.00019 0.00230 -0.00084 0.00135 2.07981 A12 2.09745 -0.00071 -0.00578 0.00190 -0.00398 2.09347 A13 2.07823 -0.00106 -0.00380 0.00238 -0.00154 2.07670 A14 2.10205 0.00053 0.00171 -0.00124 0.00039 2.10244 A15 2.10114 0.00050 0.00106 -0.00062 0.00034 2.10148 A16 2.11277 0.00020 0.00355 -0.00160 0.00193 2.11470 A17 2.07457 0.00042 0.00253 0.00042 0.00291 2.07748 A18 2.09570 -0.00061 -0.00609 0.00143 -0.00470 2.09100 A19 2.04153 0.00103 0.02769 -0.00106 0.02330 2.06483 A20 2.04109 0.00098 0.02770 -0.00188 0.02249 2.06358 A21 1.97818 -0.00090 0.01576 0.00330 0.01505 1.99323 A22 2.00209 -0.00056 -0.01927 -0.04109 -0.06825 1.93384 A23 2.00910 -0.00038 -0.01900 -0.03506 -0.06185 1.94725 A24 1.95150 -0.00132 -0.05400 -0.01861 -0.08764 1.86386 D1 -0.00075 0.00011 -0.00206 -0.00758 -0.00977 -0.01052 D2 3.12522 0.00024 0.00866 0.00377 0.01234 3.13757 D3 -3.11097 0.00001 0.01519 -0.01186 0.00329 -3.10768 D4 0.01500 0.00013 0.02592 -0.00050 0.02541 0.04041 D5 -0.00902 0.00013 -0.00600 0.01873 0.01263 0.00362 D6 -3.13273 0.00002 -0.00538 0.00315 -0.00229 -3.13503 D7 3.10106 0.00028 -0.02323 0.02281 -0.00047 3.10059 D8 -0.02266 0.00017 -0.02262 0.00722 -0.01540 -0.03806 D9 0.02223 -0.00032 0.01720 -0.01187 0.00545 0.02768 D10 -3.12185 -0.00015 0.01776 -0.00740 0.01058 -3.11127 D11 -3.10331 -0.00045 0.00624 -0.02336 -0.01737 -3.12068 D12 0.03580 -0.00028 0.00680 -0.01888 -0.01223 0.02357 D13 -2.57570 -0.00072 0.24463 0.15525 0.40602 -2.16968 D14 1.40594 0.00226 0.37644 0.26267 0.63330 2.03924 D15 0.55104 -0.00054 0.25528 0.16590 0.42699 0.97803 D16 -1.75050 0.00244 0.38709 0.27332 0.65426 -1.09624 D17 -0.03410 0.00025 -0.02442 0.02043 -0.00394 -0.03804 D18 3.12620 0.00009 0.00052 0.00686 0.00750 3.13370 D19 3.10996 0.00007 -0.02500 0.01598 -0.00902 3.10095 D20 -0.01292 -0.00008 -0.00007 0.00241 0.00242 -0.01050 D21 0.02528 0.00003 0.01718 -0.00986 0.00738 0.03266 D22 3.10345 -0.00047 -0.00539 -0.00041 -0.00576 3.09769 D23 -3.13522 0.00019 -0.00805 0.00384 -0.00409 -3.13931 D24 -0.05705 -0.00031 -0.03062 0.01329 -0.01723 -0.07428 D25 -0.00296 -0.00020 -0.00139 -0.01045 -0.01178 -0.01474 D26 3.12054 -0.00008 -0.00193 0.00531 0.00334 3.12388 D27 -3.08117 0.00030 0.02115 -0.01987 0.00135 -3.07982 D28 0.04233 0.00042 0.02061 -0.00411 0.01647 0.05880 D29 0.38606 -0.00028 -0.03692 -0.00340 -0.04125 0.34481 D30 2.81617 0.00088 0.05748 -0.00158 0.05693 2.87310 D31 -2.81979 -0.00084 -0.05990 0.00628 -0.05464 -2.87444 D32 -0.38969 0.00032 0.03450 0.00811 0.04354 -0.34614 Item Value Threshold Converged? Maximum Force 0.009219 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.751297 0.001800 NO RMS Displacement 0.141278 0.001200 NO Predicted change in Energy=-2.526343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092437 0.076446 -0.096759 2 6 0 -0.066440 0.021791 1.284308 3 6 0 1.078264 -0.083555 2.055754 4 6 0 2.292495 -0.103841 1.383257 5 6 0 2.339929 -0.065996 -0.025470 6 6 0 1.132064 0.033407 -0.747816 7 1 0 1.154134 0.080273 -1.833742 8 7 0 3.541503 -0.034640 -0.678211 9 1 0 4.367146 -0.339501 -0.178600 10 1 0 3.554259 -0.244921 -1.668107 11 1 0 3.213810 -0.178127 1.955457 12 1 0 1.043536 -0.150840 3.141324 13 8 0 -1.401001 0.075924 1.947660 14 1 0 -1.439129 0.814904 2.596186 15 1 0 -1.590819 -0.751553 2.447573 16 1 0 -1.025400 0.190574 -0.640519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382393 0.000000 3 C 2.455495 1.384404 0.000000 4 C 2.812623 2.364350 1.388172 0.000000 5 C 2.437575 2.741138 2.433845 1.410033 0.000000 6 C 1.387490 2.359253 2.806524 2.430413 1.410886 7 H 2.138004 3.348949 3.893684 3.417432 2.167337 8 N 3.681840 4.107545 3.680286 2.411319 1.367785 9 H 4.479686 4.682662 3.984293 2.607510 2.051308 10 H 3.983817 4.679461 4.474789 3.304962 2.050577 11 H 3.899701 3.354169 2.139991 1.087085 2.168021 12 H 3.439081 2.170336 1.088208 2.157060 3.422926 13 O 2.427342 1.491314 2.486739 3.740692 4.231777 14 H 3.100138 2.057747 2.727006 4.029926 4.682984 15 H 3.066652 2.067601 2.779163 4.078287 4.694327 16 H 1.085873 2.157093 3.430807 3.897534 3.430678 6 7 8 9 10 6 C 0.000000 7 H 1.087161 0.000000 8 N 2.411405 2.654805 0.000000 9 H 3.305877 3.638565 1.012047 0.000000 10 H 2.606037 2.427712 1.012065 1.699519 0.000000 11 H 3.418493 4.320540 2.657852 2.431136 3.640135 12 H 3.894508 4.981659 4.565325 4.701476 5.426160 13 O 3.699164 4.563741 5.597836 6.161581 6.142582 14 H 4.290002 5.185456 6.020805 6.537960 6.651417 15 H 4.270921 5.153286 6.051878 6.524103 6.608126 16 H 2.165841 2.487230 4.572608 5.438189 4.713689 11 12 13 14 15 11 H 0.000000 12 H 2.473280 0.000000 13 O 4.621805 2.729839 0.000000 14 H 4.800675 2.719092 0.983937 0.000000 15 H 4.863688 2.789619 0.985222 1.580785 0.000000 16 H 4.984569 4.324280 2.617802 3.322231 3.277745 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.641972 -1.239096 0.003388 2 6 0 -1.287850 -0.016869 -0.000148 3 6 0 -0.658815 1.216331 0.010121 4 6 0 0.729224 1.216614 -0.009104 5 6 0 1.453173 0.006742 0.008282 6 6 0 0.745284 -1.213702 0.005416 7 1 0 1.290175 -2.154447 0.001968 8 7 0 2.819097 0.014935 -0.062574 9 1 0 3.306874 0.869121 0.175498 10 1 0 3.316558 -0.830331 0.187093 11 1 0 1.258835 2.165964 -0.009320 12 1 0 -1.214014 2.151931 0.034653 13 8 0 -2.777571 -0.085370 -0.007672 14 1 0 -3.146585 0.416376 -0.769388 15 1 0 -3.162519 0.311413 0.807828 16 1 0 -1.196696 -2.171726 -0.036668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3965196 1.4320887 1.1387808 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.6345738684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.36D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010973 -0.000047 -0.000499 Ang= 1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.888236938 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5113074739D-01 E2= -0.1465672456D+00 alpha-beta T2 = 0.2693285160D+00 E2= -0.8037475857D+00 beta-beta T2 = 0.5113074739D-01 E2= -0.1465672456D+00 ANorm= 0.1171149013D+01 E2 = -0.1096882077D+01 EUMP2 = -0.36198511901455D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.03D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=3.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.34D-05 Max=9.87D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=3.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=8.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-06 Max=2.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.76D-07 Max=8.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=1.70D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-08 Max=9.96D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.28D-09 Max=1.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.69D-10 Max=6.28D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.31D-10 Max=2.60D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.77D-11 Max=4.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003260709 0.001451129 0.001491094 2 6 0.003542351 -0.000057551 -0.004822962 3 6 -0.004310178 -0.000539094 0.003943005 4 6 0.001618585 -0.001306834 0.000011665 5 6 0.000836340 0.000212940 -0.001142757 6 6 0.001012598 0.000716269 -0.002186517 7 1 0.000185406 0.000069092 0.000130629 8 7 0.000755159 -0.000442054 -0.000249568 9 1 0.000312281 0.000072272 -0.000274123 10 1 0.000369144 0.000124857 -0.000143829 11 1 -0.000152943 0.000061422 -0.000035567 12 1 0.000844693 0.000883931 0.000060477 13 8 0.002063520 -0.001188479 0.004298155 14 1 -0.001918864 0.005122771 0.000537677 15 1 -0.002036937 -0.003963581 -0.001018186 16 1 0.000139553 -0.001217089 -0.000599194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122771 RMS 0.001924421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004276170 RMS 0.001249048 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.61D-03 DEPred=-2.53D-03 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 3.3771D+00 3.2998D+00 Trust test= 6.39D-01 RLast= 1.10D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.01982 0.02053 0.02497 0.02690 Eigenvalues --- 0.02775 0.02838 0.02840 0.02858 0.02866 Eigenvalues --- 0.02869 0.02960 0.04260 0.12335 0.15824 Eigenvalues --- 0.15995 0.16000 0.16011 0.16016 0.16034 Eigenvalues --- 0.16038 0.18591 0.22015 0.23663 0.24906 Eigenvalues --- 0.24929 0.29618 0.33274 0.33328 0.33405 Eigenvalues --- 0.33614 0.38730 0.39807 0.44429 0.44431 Eigenvalues --- 0.46942 0.50497 0.50756 0.54985 0.56281 Eigenvalues --- 0.57082 0.60810 RFO step: Lambda=-1.19521411D-03 EMin= 1.45193439D-03 Quartic linear search produced a step of -0.16294. Iteration 1 RMS(Cart)= 0.02931820 RMS(Int)= 0.00150477 Iteration 2 RMS(Cart)= 0.00132813 RMS(Int)= 0.00024915 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00024914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 0.00083 -0.00067 0.00447 0.00382 2.61616 R2 2.62198 0.00311 -0.00193 0.02104 0.01912 2.64110 R3 2.05200 0.00005 0.00091 -0.00450 -0.00359 2.04842 R4 2.61614 0.00008 -0.00085 0.00281 0.00197 2.61812 R5 2.81817 0.00339 -0.00443 0.02538 0.02095 2.83913 R6 2.62327 0.00309 -0.00195 0.02072 0.01876 2.64203 R7 2.05641 -0.00002 0.00063 -0.00460 -0.00397 2.05244 R8 2.66458 0.00221 -0.00231 0.01755 0.01523 2.67980 R9 2.05429 -0.00015 0.00028 -0.00211 -0.00184 2.05246 R10 2.66619 0.00145 -0.00223 0.01529 0.01306 2.67925 R11 2.58474 0.00157 0.00290 -0.00790 -0.00500 2.57974 R12 2.05444 -0.00012 0.00025 -0.00195 -0.00169 2.05275 R13 1.91249 0.00010 0.00051 -0.00184 -0.00134 1.91116 R14 1.91253 0.00012 0.00049 -0.00176 -0.00126 1.91126 R15 1.85937 0.00428 -0.00155 0.01920 0.01765 1.87702 R16 1.86180 0.00320 -0.00162 0.01616 0.01454 1.87634 A1 2.03864 -0.00016 0.00160 -0.01194 -0.01035 2.02829 A2 2.11834 0.00068 -0.00083 0.01879 0.01792 2.13626 A3 2.12532 -0.00050 -0.00069 -0.00630 -0.00704 2.11829 A4 2.18372 0.00123 -0.00287 0.02457 0.02169 2.20542 A5 2.01100 0.00073 0.00355 -0.00550 -0.00199 2.00901 A6 2.08845 -0.00197 -0.00069 -0.01918 -0.01991 2.06854 A7 2.04250 -0.00106 0.00175 -0.01783 -0.01610 2.02641 A8 2.13437 0.00135 -0.00237 0.02462 0.02225 2.15662 A9 2.10631 -0.00029 0.00062 -0.00679 -0.00616 2.10015 A10 2.10951 0.00079 -0.00039 0.00845 0.00802 2.11753 A11 2.07981 -0.00045 -0.00022 -0.00234 -0.00256 2.07725 A12 2.09347 -0.00033 0.00065 -0.00586 -0.00521 2.08826 A13 2.07670 -0.00067 0.00025 -0.00509 -0.00490 2.07180 A14 2.10244 0.00022 -0.00006 0.00150 0.00142 2.10386 A15 2.10148 0.00045 -0.00006 0.00254 0.00248 2.10397 A16 2.11470 -0.00012 -0.00031 0.00220 0.00184 2.11655 A17 2.07748 0.00025 -0.00047 0.00313 0.00262 2.08010 A18 2.09100 -0.00013 0.00077 -0.00528 -0.00454 2.08646 A19 2.06483 0.00040 -0.00380 0.01663 0.01273 2.07757 A20 2.06358 0.00035 -0.00366 0.01607 0.01231 2.07589 A21 1.99323 -0.00046 -0.00245 0.00210 -0.00047 1.99276 A22 1.93384 0.00218 0.01112 0.03226 0.04255 1.97639 A23 1.94725 0.00102 0.01008 0.02715 0.03639 1.98365 A24 1.86386 0.00178 0.01428 0.02774 0.04065 1.90451 D1 -0.01052 -0.00013 0.00159 -0.00506 -0.00343 -0.01396 D2 3.13757 -0.00002 -0.00201 0.01477 0.01297 -3.13265 D3 -3.10768 -0.00052 -0.00054 -0.01886 -0.01953 -3.12721 D4 0.04041 -0.00041 -0.00414 0.00097 -0.00312 0.03728 D5 0.00362 0.00035 -0.00206 0.01743 0.01544 0.01906 D6 -3.13503 0.00001 0.00037 -0.00130 -0.00093 -3.13596 D7 3.10059 0.00078 0.00008 0.03197 0.03204 3.13263 D8 -0.03806 0.00044 0.00251 0.01325 0.01567 -0.02238 D9 0.02768 -0.00030 -0.00089 -0.01205 -0.01290 0.01477 D10 -3.11127 -0.00039 -0.00172 -0.00853 -0.01026 -3.12152 D11 -3.12068 -0.00040 0.00283 -0.03263 -0.02974 3.13277 D12 0.02357 -0.00049 0.00199 -0.02912 -0.02710 -0.00353 D13 -2.16968 0.00219 -0.06616 0.04229 -0.02327 -2.19295 D14 2.03924 -0.00216 -0.10319 -0.03158 -0.13517 1.90408 D15 0.97803 0.00228 -0.06957 0.06078 -0.00839 0.96964 D16 -1.09624 -0.00207 -0.10661 -0.01309 -0.12029 -1.21653 D17 -0.03804 0.00047 0.00064 0.01669 0.01730 -0.02074 D18 3.13370 0.00008 -0.00122 0.00707 0.00577 3.13947 D19 3.10095 0.00056 0.00147 0.01329 0.01480 3.11574 D20 -0.01050 0.00017 -0.00039 0.00367 0.00326 -0.00724 D21 0.03266 -0.00024 -0.00120 -0.00460 -0.00589 0.02677 D22 3.09769 -0.00019 0.00094 -0.02024 -0.01936 3.07833 D23 -3.13931 0.00015 0.00067 0.00516 0.00576 -3.13355 D24 -0.07428 0.00020 0.00281 -0.01048 -0.00771 -0.08199 D25 -0.01474 -0.00018 0.00192 -0.01299 -0.01112 -0.02587 D26 3.12388 0.00016 -0.00054 0.00589 0.00531 3.12919 D27 -3.07982 -0.00022 -0.00022 0.00269 0.00239 -3.07742 D28 0.05880 0.00013 -0.00268 0.02157 0.01883 0.07764 D29 0.34481 -0.00013 0.00672 -0.01960 -0.01289 0.33192 D30 2.87310 0.00020 -0.00928 0.04022 0.03099 2.90409 D31 -2.87444 -0.00014 0.00890 -0.03579 -0.02693 -2.90136 D32 -0.34614 0.00020 -0.00709 0.02403 0.01694 -0.32920 Item Value Threshold Converged? Maximum Force 0.004276 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.119963 0.001800 NO RMS Displacement 0.029121 0.001200 NO Predicted change in Energy=-7.155631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099148 0.084308 -0.094343 2 6 0 -0.055405 0.039599 1.288656 3 6 0 1.082950 -0.063905 2.071536 4 6 0 2.299831 -0.110072 1.384689 5 6 0 2.348344 -0.078301 -0.032216 6 6 0 1.132629 0.035188 -0.752844 7 1 0 1.154801 0.072459 -1.838244 8 7 0 3.547041 -0.049908 -0.684848 9 1 0 4.381331 -0.339234 -0.191838 10 1 0 3.567681 -0.236088 -1.678746 11 1 0 3.222487 -0.189106 1.952230 12 1 0 1.063235 -0.113397 3.156333 13 8 0 -1.393509 0.081787 1.970497 14 1 0 -1.467027 0.807323 2.644877 15 1 0 -1.654301 -0.779638 2.389810 16 1 0 -1.029025 0.179329 -0.643253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384413 0.000000 3 C 2.471913 1.385448 0.000000 4 C 2.824964 2.361940 1.398102 0.000000 5 C 2.453675 2.745289 2.455036 1.418091 0.000000 6 C 1.397609 2.362026 2.826554 2.439776 1.417797 7 H 2.147957 3.353085 3.912817 3.425158 2.170025 8 N 3.696134 4.108570 3.697241 2.417052 1.365141 9 H 4.501509 4.692547 4.009736 2.621182 2.055870 10 H 4.007322 4.691293 4.502016 3.317825 2.054931 11 H 3.911071 3.352195 2.146515 1.086114 2.171274 12 H 3.457907 2.182426 1.086105 2.160533 3.437962 13 O 2.436994 1.502402 2.482798 3.744428 4.247111 14 H 3.145976 2.102715 2.755021 4.076629 4.744282 15 H 3.055474 2.107168 2.847124 4.134458 4.730671 16 H 1.083975 2.167887 3.448142 3.908655 3.441855 6 7 8 9 10 6 C 0.000000 7 H 1.086266 0.000000 8 N 2.416868 2.658591 0.000000 9 H 3.317979 3.645632 1.011340 0.000000 10 H 2.619230 2.437751 1.011396 1.698105 0.000000 11 H 3.425673 4.325671 2.660619 2.441820 3.647650 12 H 3.912616 4.998873 4.574713 4.719217 5.446586 13 O 3.714853 4.582628 5.610458 6.180755 6.166963 14 H 4.347287 5.245224 6.079703 6.600366 6.717939 15 H 4.278691 5.147190 6.086049 6.579340 6.642115 16 H 2.169225 2.491691 4.581993 5.453864 4.730172 11 12 13 14 15 11 H 0.000000 12 H 2.473452 0.000000 13 O 4.623974 2.734940 0.000000 14 H 4.843982 2.740718 0.993275 0.000000 15 H 4.931862 2.901109 0.992919 1.618201 0.000000 16 H 4.994760 4.347424 2.640843 3.376095 3.241922 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.646451 -1.247321 -0.004489 2 6 0 -1.282433 -0.017658 -0.012050 3 6 0 -0.668899 1.224489 -0.001443 4 6 0 0.729195 1.220066 0.000309 5 6 0 1.462599 0.006463 0.016767 6 6 0 0.750880 -1.219613 -0.001653 7 1 0 1.299209 -2.157328 -0.001099 8 7 0 2.825741 0.018628 -0.056070 9 1 0 3.321663 0.871180 0.167593 10 1 0 3.335179 -0.826868 0.164230 11 1 0 1.259045 2.168150 0.006467 12 1 0 -1.214400 2.163594 0.010079 13 8 0 -2.783661 -0.076306 -0.002781 14 1 0 -3.200368 0.433077 -0.746742 15 1 0 -3.188363 0.213310 0.856421 16 1 0 -1.192210 -2.183616 -0.026858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3478722 1.4227043 1.1308098 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.2935667722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.62D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001634 -0.000113 -0.000540 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.887243711 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0030 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5135926161D-01 E2= -0.1466383301D+00 alpha-beta T2 = 0.2707731953D+00 E2= -0.8047267960D+00 beta-beta T2 = 0.5135926161D-01 E2= -0.1466383301D+00 ANorm= 0.1171960630D+01 E2 = -0.1098003456D+01 EUMP2 = -0.36198524716769D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.77D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.07D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=3.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.44D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-06 Max=7.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.99D-06 Max=2.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.74D-07 Max=8.67D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-07 Max=2.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.76D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.12D-08 Max=1.10D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.20D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.24D-09 Max=1.20D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.61D-10 Max=4.33D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-10 Max=1.56D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.33D-11 Max=2.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008328899 -0.000256122 0.000536824 2 6 -0.003039391 -0.000088066 0.002338339 3 6 0.004742493 -0.001557706 -0.007727535 4 6 -0.003755854 -0.000106259 -0.001914624 5 6 -0.006505871 0.002141565 0.003890723 6 6 -0.000689271 -0.000648240 0.004669860 7 1 -0.000409068 0.000283905 -0.000491688 8 7 0.001805040 -0.000496523 -0.000944699 9 1 0.000188980 -0.000153552 0.000712132 10 1 -0.000489555 -0.000095169 -0.000536100 11 1 0.000459337 0.000183343 0.000483287 12 1 -0.000888127 0.000482339 0.000659683 13 8 -0.001423708 0.000068543 0.004726560 14 1 0.000757075 -0.003922692 -0.004198618 15 1 0.002195487 0.004395633 -0.002317847 16 1 -0.001276468 -0.000230999 0.000113703 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328899 RMS 0.002771515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005771992 RMS 0.001729154 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.28D-04 DEPred=-7.16D-04 R= 1.79D-01 Trust test= 1.79D-01 RLast= 2.25D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.01983 0.02162 0.02610 0.02694 Eigenvalues --- 0.02750 0.02801 0.02838 0.02845 0.02862 Eigenvalues --- 0.02875 0.02917 0.03284 0.15194 0.15714 Eigenvalues --- 0.15973 0.16000 0.16004 0.16011 0.16029 Eigenvalues --- 0.16033 0.20918 0.21995 0.23674 0.24869 Eigenvalues --- 0.24924 0.31023 0.33274 0.33328 0.33407 Eigenvalues --- 0.33593 0.39789 0.44167 0.44429 0.45400 Eigenvalues --- 0.47058 0.50353 0.50834 0.56018 0.56282 Eigenvalues --- 0.57127 0.62824 RFO step: Lambda=-3.50703723D-04 EMin= 1.61072007D-03 Quartic linear search produced a step of -0.45057. Iteration 1 RMS(Cart)= 0.04053469 RMS(Int)= 0.00266533 Iteration 2 RMS(Cart)= 0.00265453 RMS(Int)= 0.00026206 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00026199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61616 -0.00320 -0.00172 -0.00261 -0.00433 2.61183 R2 2.64110 -0.00567 -0.00862 -0.00447 -0.01310 2.62800 R3 2.04842 0.00102 0.00162 0.00205 0.00367 2.05208 R4 2.61812 -0.00243 -0.00089 -0.00241 -0.00330 2.61482 R5 2.83913 -0.00216 -0.00944 -0.00180 -0.01124 2.82789 R6 2.64203 -0.00543 -0.00845 -0.00418 -0.01263 2.62940 R7 2.05244 0.00065 0.00179 0.00119 0.00298 2.05542 R8 2.67980 -0.00483 -0.00686 -0.00404 -0.01090 2.66890 R9 2.05246 0.00063 0.00083 0.00073 0.00156 2.05402 R10 2.67925 -0.00434 -0.00588 -0.00409 -0.00998 2.66927 R11 2.57974 0.00167 0.00225 0.00490 0.00715 2.58689 R12 2.05275 0.00049 0.00076 0.00051 0.00127 2.05402 R13 1.91116 0.00055 0.00060 0.00105 0.00166 1.91281 R14 1.91126 0.00053 0.00057 0.00105 0.00162 1.91288 R15 1.87702 -0.00577 -0.00795 -0.00686 -0.01481 1.86221 R16 1.87634 -0.00537 -0.00655 -0.00766 -0.01421 1.86213 A1 2.02829 0.00103 0.00466 0.00277 0.00745 2.03574 A2 2.13626 -0.00128 -0.00807 -0.00239 -0.01044 2.12582 A3 2.11829 0.00024 0.00317 -0.00023 0.00296 2.12125 A4 2.20542 -0.00226 -0.00977 -0.00394 -0.01370 2.19172 A5 2.00901 0.00030 0.00090 0.00344 0.00434 2.01335 A6 2.06854 0.00196 0.00897 0.00050 0.00948 2.07802 A7 2.02641 0.00143 0.00725 0.00220 0.00944 2.03585 A8 2.15662 -0.00164 -0.01002 -0.00285 -0.01290 2.14371 A9 2.10015 0.00022 0.00278 0.00070 0.00345 2.10360 A10 2.11753 -0.00070 -0.00361 -0.00059 -0.00418 2.11335 A11 2.07725 0.00017 0.00115 -0.00077 0.00039 2.07764 A12 2.08826 0.00053 0.00235 0.00145 0.00380 2.09206 A13 2.07180 0.00064 0.00221 0.00060 0.00281 2.07461 A14 2.10386 -0.00043 -0.00064 -0.00061 -0.00126 2.10260 A15 2.10397 -0.00018 -0.00112 0.00046 -0.00067 2.10330 A16 2.11655 -0.00015 -0.00083 -0.00104 -0.00186 2.11469 A17 2.08010 -0.00037 -0.00118 -0.00101 -0.00218 2.07792 A18 2.08646 0.00052 0.00205 0.00203 0.00409 2.09055 A19 2.07757 -0.00042 -0.00574 0.00063 -0.00497 2.07259 A20 2.07589 -0.00040 -0.00555 0.00064 -0.00477 2.07112 A21 1.99276 0.00064 0.00021 0.00294 0.00330 1.99606 A22 1.97639 -0.00045 -0.01917 0.01821 -0.00007 1.97632 A23 1.98365 -0.00111 -0.01640 0.01115 -0.00436 1.97929 A24 1.90451 0.00064 -0.01832 0.02830 0.01145 1.91596 D1 -0.01396 -0.00018 0.00155 -0.00494 -0.00339 -0.01735 D2 -3.13265 -0.00029 -0.00584 -0.00544 -0.01133 3.13921 D3 -3.12721 -0.00020 0.00880 -0.01133 -0.00246 -3.12968 D4 0.03728 -0.00032 0.00141 -0.01183 -0.01040 0.02688 D5 0.01906 -0.00001 -0.00696 0.00298 -0.00397 0.01508 D6 -3.13596 0.00006 0.00042 0.00113 0.00155 -3.13441 D7 3.13263 -0.00001 -0.01444 0.00926 -0.00513 3.12750 D8 -0.02238 0.00006 -0.00706 0.00740 0.00039 -0.02199 D9 0.01477 0.00024 0.00581 0.00252 0.00831 0.02309 D10 -3.12152 -0.00019 0.00462 -0.00833 -0.00367 -3.12519 D11 3.13277 0.00034 0.01340 0.00306 0.01644 -3.13398 D12 -0.00353 -0.00009 0.01221 -0.00778 0.00446 0.00093 D13 -2.19295 0.00002 0.01048 0.14733 0.15727 -2.03567 D14 1.90408 0.00046 0.06090 0.08381 0.14523 2.04931 D15 0.96964 -0.00003 0.00378 0.14694 0.15021 1.11984 D16 -1.21653 0.00040 0.05420 0.08342 0.13816 -1.07836 D17 -0.02074 -0.00011 -0.00780 0.00191 -0.00591 -0.02664 D18 3.13947 -0.00018 -0.00260 -0.00389 -0.00650 3.13297 D19 3.11574 0.00030 -0.00667 0.01237 0.00573 3.12147 D20 -0.00724 0.00023 -0.00147 0.00657 0.00514 -0.00210 D21 0.02677 -0.00008 0.00265 -0.00357 -0.00090 0.02587 D22 3.07833 0.00039 0.00872 0.00220 0.01095 3.08928 D23 -3.13355 -0.00001 -0.00260 0.00224 -0.00034 -3.13389 D24 -0.08199 0.00046 0.00347 0.00802 0.01151 -0.07048 D25 -0.02587 0.00013 0.00501 0.00100 0.00604 -0.01983 D26 3.12919 0.00007 -0.00239 0.00289 0.00053 3.12972 D27 -3.07742 -0.00032 -0.00108 -0.00472 -0.00578 -3.08320 D28 0.07764 -0.00038 -0.00849 -0.00283 -0.01129 0.06634 D29 0.33192 -0.00020 0.00581 -0.00754 -0.00170 0.33023 D30 2.90409 -0.00035 -0.01396 0.00137 -0.01263 2.89146 D31 -2.90136 0.00032 0.01213 -0.00165 0.01052 -2.89084 D32 -0.32920 0.00017 -0.00763 0.00726 -0.00041 -0.32961 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.200552 0.001800 NO RMS Displacement 0.040500 0.001200 NO Predicted change in Energy=-3.767055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092299 0.077952 -0.089960 2 6 0 -0.057708 0.018327 1.290440 3 6 0 1.084764 -0.093717 2.062988 4 6 0 2.298032 -0.121698 1.382367 5 6 0 2.344127 -0.071134 -0.028298 6 6 0 1.133046 0.040956 -0.746579 7 1 0 1.151994 0.092260 -1.832143 8 7 0 3.545984 -0.037789 -0.682810 9 1 0 4.377682 -0.336334 -0.189119 10 1 0 3.562236 -0.222252 -1.677983 11 1 0 3.220630 -0.200644 1.951590 12 1 0 1.058928 -0.151941 3.148803 13 8 0 -1.391491 0.063402 1.967467 14 1 0 -1.510842 0.857430 2.538749 15 1 0 -1.597013 -0.751469 2.482010 16 1 0 -1.026154 0.176999 -0.635228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382119 0.000000 3 C 2.459702 1.383701 0.000000 4 C 2.814479 2.361688 1.391419 0.000000 5 C 2.441762 2.741511 2.441307 1.412323 0.000000 6 C 1.390680 2.359630 2.813207 2.432295 1.412518 7 H 2.140952 3.349532 3.900147 3.419393 2.168348 8 N 3.688085 4.108949 3.687836 2.414411 1.368926 9 H 4.490233 4.689089 3.996768 2.615450 2.057071 10 H 3.995944 4.687580 4.488791 3.312712 2.056231 11 H 3.901415 3.351503 2.141440 1.086938 2.169098 12 H 3.444961 2.174714 1.087682 2.157914 3.428154 13 O 2.433334 1.496454 2.483073 3.740212 4.237454 14 H 3.087063 2.091403 2.805031 4.099199 4.723637 15 H 3.093078 2.093295 2.792874 4.095998 4.721979 16 H 1.085915 2.161309 3.436514 3.900015 3.433471 6 7 8 9 10 6 C 0.000000 7 H 1.086941 0.000000 8 N 2.415064 2.658771 0.000000 9 H 3.313724 3.645309 1.012216 0.000000 10 H 2.614910 2.435559 1.012254 1.701376 0.000000 11 H 3.420013 4.322231 2.659405 2.437173 3.645676 12 H 3.900859 4.987797 4.569435 4.710610 5.437771 13 O 3.706729 4.572438 5.604718 6.172034 6.157135 14 H 4.295364 5.175024 6.062289 6.598564 6.684509 15 H 4.301738 5.184673 6.080776 6.557762 6.648568 16 H 2.166345 2.486788 4.577427 5.446463 4.722294 11 12 13 14 15 11 H 0.000000 12 H 2.471569 0.000000 13 O 4.619701 2.728824 0.000000 14 H 4.883759 2.827492 0.985438 0.000000 15 H 4.877954 2.803224 0.985397 1.612203 0.000000 16 H 4.986924 4.332973 2.630665 3.282078 3.302288 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.643506 -1.240029 0.006400 2 6 0 -1.284849 -0.015748 -0.001816 3 6 0 -0.661586 1.219606 0.006650 4 6 0 0.729792 1.216644 -0.003710 5 6 0 1.456551 0.005742 0.010283 6 6 0 0.746955 -1.215581 0.003184 7 1 0 1.291464 -2.156298 0.002557 8 7 0 2.823541 0.015720 -0.061807 9 1 0 3.316779 0.870304 0.163989 10 1 0 3.328144 -0.831028 0.168523 11 1 0 1.259434 2.165806 -0.005777 12 1 0 -1.212037 2.157685 0.014567 13 8 0 -2.780108 -0.075559 -0.001314 14 1 0 -3.184830 0.309063 -0.813319 15 1 0 -3.187811 0.330269 0.798742 16 1 0 -1.195209 -2.175173 -0.012062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3860197 1.4268672 1.1352117 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.0897724334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.42D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003343 0.000064 0.000385 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.889060133 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5114821868D-01 E2= -0.1464945721D+00 alpha-beta T2 = 0.2694747238D+00 E2= -0.8035533777D+00 beta-beta T2 = 0.5114821868D-01 E2= -0.1464945721D+00 ANorm= 0.1171226349D+01 E2 = -0.1096542522D+01 EUMP2 = -0.36198560265468D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.04D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=3.31D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.30D-05 Max=9.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.45D-06 Max=7.80D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=2.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.64D-07 Max=8.33D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-07 Max=1.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.58D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.10D-08 Max=1.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.21D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.12D-09 Max=9.43D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=9.30D-11 Max=9.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371186 0.000662456 -0.000087609 2 6 -0.000683197 -0.000025769 0.000473081 3 6 -0.000019134 -0.000366111 0.000479105 4 6 0.000219066 -0.000599236 -0.000051177 5 6 0.000727310 0.000621281 -0.000474235 6 6 0.000339819 0.000089181 -0.000268583 7 1 0.000021816 0.000071837 -0.000005978 8 7 -0.000406645 -0.000238165 0.000223725 9 1 -0.000301780 -0.000017124 -0.000118253 10 1 -0.000054513 -0.000007822 0.000291171 11 1 0.000009027 -0.000017946 -0.000022188 12 1 -0.000019716 0.000505619 -0.000113684 13 8 0.000730774 0.000015900 -0.002215983 14 1 -0.000086036 0.000569453 0.000976230 15 1 -0.000167001 -0.000676640 0.000880943 16 1 0.000061395 -0.000586912 0.000033435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215983 RMS 0.000509619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054377 RMS 0.000264103 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -3.55D-04 DEPred=-3.77D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D+00 9.0614D-01 Trust test= 9.44D-01 RLast= 3.02D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.01984 0.02144 0.02440 0.02693 Eigenvalues --- 0.02769 0.02834 0.02840 0.02847 0.02869 Eigenvalues --- 0.02907 0.02937 0.03685 0.15184 0.15722 Eigenvalues --- 0.15953 0.15999 0.16001 0.16009 0.16029 Eigenvalues --- 0.16038 0.20854 0.21990 0.23702 0.24888 Eigenvalues --- 0.24940 0.30934 0.33274 0.33334 0.33405 Eigenvalues --- 0.33725 0.39796 0.44429 0.44457 0.46554 Eigenvalues --- 0.48294 0.50770 0.51000 0.56198 0.56301 Eigenvalues --- 0.57138 0.63019 RFO step: Lambda=-4.03307250D-05 EMin= 1.61670339D-03 Quartic linear search produced a step of -0.07744. Iteration 1 RMS(Cart)= 0.00694077 RMS(Int)= 0.00004838 Iteration 2 RMS(Cart)= 0.00004752 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 0.00027 0.00034 0.00006 0.00039 2.61222 R2 2.62800 0.00039 0.00101 -0.00053 0.00049 2.62849 R3 2.05208 -0.00012 -0.00028 0.00012 -0.00016 2.05192 R4 2.61482 0.00024 0.00026 0.00004 0.00029 2.61510 R5 2.82789 -0.00059 0.00087 -0.00224 -0.00137 2.82652 R6 2.62940 0.00030 0.00098 -0.00057 0.00041 2.62981 R7 2.05542 -0.00014 -0.00023 -0.00001 -0.00024 2.05518 R8 2.66890 0.00016 0.00084 -0.00079 0.00006 2.66896 R9 2.05402 0.00000 -0.00012 0.00017 0.00005 2.05406 R10 2.66927 0.00001 0.00077 -0.00098 -0.00020 2.66907 R11 2.58689 -0.00087 -0.00055 -0.00045 -0.00101 2.58589 R12 2.05402 0.00001 -0.00010 0.00017 0.00007 2.05409 R13 1.91281 -0.00030 -0.00013 -0.00038 -0.00051 1.91230 R14 1.91288 -0.00029 -0.00013 -0.00035 -0.00048 1.91241 R15 1.86221 0.00104 0.00115 0.00153 0.00268 1.86488 R16 1.86213 0.00105 0.00110 0.00150 0.00260 1.86473 A1 2.03574 0.00000 -0.00058 0.00091 0.00033 2.03606 A2 2.12582 0.00000 0.00081 -0.00100 -0.00020 2.12561 A3 2.12125 0.00000 -0.00023 0.00030 0.00006 2.12131 A4 2.19172 -0.00001 0.00106 -0.00128 -0.00022 2.19149 A5 2.01335 0.00002 -0.00034 0.00045 0.00011 2.01347 A6 2.07802 -0.00002 -0.00073 0.00083 0.00010 2.07812 A7 2.03585 -0.00006 -0.00073 0.00065 -0.00009 2.03576 A8 2.14371 -0.00002 0.00100 -0.00123 -0.00022 2.14349 A9 2.10360 0.00008 -0.00027 0.00056 0.00029 2.10390 A10 2.11335 0.00003 0.00032 -0.00016 0.00015 2.11350 A11 2.07764 0.00001 -0.00003 0.00005 0.00001 2.07765 A12 2.09206 -0.00004 -0.00029 0.00020 -0.00010 2.09196 A13 2.07461 0.00009 -0.00022 0.00052 0.00029 2.07491 A14 2.10260 -0.00005 0.00010 -0.00008 0.00001 2.10260 A15 2.10330 -0.00003 0.00005 0.00012 0.00017 2.10347 A16 2.11469 -0.00005 0.00014 -0.00053 -0.00038 2.11431 A17 2.07792 0.00004 0.00017 0.00007 0.00023 2.07815 A18 2.09055 0.00001 -0.00032 0.00043 0.00011 2.09066 A19 2.07259 -0.00009 0.00038 -0.00171 -0.00133 2.07127 A20 2.07112 -0.00006 0.00037 -0.00154 -0.00117 2.06995 A21 1.99606 0.00006 -0.00026 -0.00046 -0.00072 1.99534 A22 1.97632 0.00004 0.00001 -0.00250 -0.00251 1.97381 A23 1.97929 0.00001 0.00034 -0.00355 -0.00323 1.97606 A24 1.91596 -0.00035 -0.00089 -0.00388 -0.00479 1.91116 D1 -0.01735 -0.00002 0.00026 -0.00143 -0.00117 -0.01851 D2 3.13921 0.00001 0.00088 -0.00126 -0.00039 3.13882 D3 -3.12968 -0.00025 0.00019 -0.00936 -0.00917 -3.13885 D4 0.02688 -0.00022 0.00081 -0.00919 -0.00839 0.01849 D5 0.01508 0.00013 0.00031 0.00417 0.00448 0.01956 D6 -3.13441 -0.00003 -0.00012 -0.00062 -0.00074 -3.13515 D7 3.12750 0.00035 0.00040 0.01206 0.01246 3.13995 D8 -0.02199 0.00019 -0.00003 0.00726 0.00723 -0.01476 D9 0.02309 -0.00014 -0.00064 -0.00429 -0.00494 0.01815 D10 -3.12519 -0.00021 0.00028 -0.00808 -0.00780 -3.13300 D11 -3.13398 -0.00018 -0.00127 -0.00447 -0.00574 -3.13972 D12 0.00093 -0.00024 -0.00035 -0.00826 -0.00861 -0.00768 D13 -2.03567 -0.00027 -0.01218 -0.01010 -0.02228 -2.05795 D14 2.04931 0.00017 -0.01125 0.00035 -0.01091 2.03840 D15 1.11984 -0.00023 -0.01163 -0.00993 -0.02155 1.09829 D16 -1.07836 0.00020 -0.01070 0.00053 -0.01018 -1.08854 D17 -0.02664 0.00021 0.00046 0.00736 0.00782 -0.01882 D18 3.13297 0.00008 0.00050 0.00180 0.00231 3.13528 D19 3.12147 0.00027 -0.00044 0.01106 0.01062 3.13209 D20 -0.00210 0.00015 -0.00040 0.00551 0.00511 0.00301 D21 0.02587 -0.00012 0.00007 -0.00488 -0.00481 0.02106 D22 3.08928 0.00006 -0.00085 0.00323 0.00239 3.09167 D23 -3.13389 0.00001 0.00003 0.00072 0.00075 -3.13314 D24 -0.07048 0.00018 -0.00089 0.00883 0.00794 -0.06254 D25 -0.01983 -0.00006 -0.00047 -0.00116 -0.00163 -0.02145 D26 3.12972 0.00010 -0.00004 0.00367 0.00363 3.13335 D27 -3.08320 -0.00023 0.00045 -0.00926 -0.00881 -3.09202 D28 0.06634 -0.00007 0.00087 -0.00443 -0.00356 0.06279 D29 0.33023 0.00001 0.00013 0.00015 0.00028 0.33051 D30 2.89146 -0.00015 0.00098 -0.00679 -0.00581 2.88565 D31 -2.89084 0.00019 -0.00081 0.00841 0.00760 -2.88325 D32 -0.32961 0.00003 0.00003 0.00147 0.00150 -0.32810 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.026012 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-2.279274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092091 0.080672 -0.090933 2 6 0 -0.058332 0.021382 1.289709 3 6 0 1.084106 -0.088501 2.062892 4 6 0 2.297517 -0.120571 1.382266 5 6 0 2.344286 -0.066632 -0.028282 6 6 0 1.133853 0.047175 -0.747172 7 1 0 1.153302 0.097645 -1.832803 8 7 0 3.546024 -0.040220 -0.682216 9 1 0 4.374448 -0.346436 -0.188270 10 1 0 3.560603 -0.227318 -1.676667 11 1 0 3.219962 -0.200183 1.951691 12 1 0 1.058065 -0.139434 3.148940 13 8 0 -1.391985 0.063158 1.965598 14 1 0 -1.504010 0.848564 2.552514 15 1 0 -1.597412 -0.758476 2.471999 16 1 0 -1.026422 0.169520 -0.636971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382327 0.000000 3 C 2.459883 1.383854 0.000000 4 C 2.814435 2.361936 1.391635 0.000000 5 C 2.441630 2.741792 2.441627 1.412354 0.000000 6 C 1.390939 2.360266 2.813778 2.432439 1.412411 7 H 2.141355 3.350217 3.900754 3.419579 2.168347 8 N 3.687832 4.108973 3.687681 2.413983 1.368393 9 H 4.487969 4.687137 3.995074 2.613665 2.055589 10 H 3.993944 4.685929 4.487383 3.311171 2.054852 11 H 3.901396 3.351794 2.141662 1.086962 2.169087 12 H 3.445008 2.174613 1.087553 2.158178 3.428470 13 O 2.432971 1.495728 2.482639 3.739847 4.236995 14 H 3.093701 2.090189 2.795740 4.093936 4.723079 15 H 3.088492 2.091591 2.794060 4.094498 4.718796 16 H 1.085830 2.161305 3.436592 3.900006 3.433358 6 7 8 9 10 6 C 0.000000 7 H 1.086978 0.000000 8 N 2.414627 2.658566 0.000000 9 H 3.311912 3.643828 1.011948 0.000000 10 H 2.613125 2.434149 1.012003 1.700546 0.000000 11 H 3.420073 4.322289 2.658829 2.435912 3.644414 12 H 3.901315 4.988290 4.569194 4.709376 5.436626 13 O 3.706647 4.572475 5.604064 6.169171 6.154559 14 H 4.299822 5.182296 6.062694 6.595164 6.685342 15 H 4.297900 5.179835 6.076174 6.550566 6.640683 16 H 2.166542 2.487243 4.577477 5.443983 4.720090 11 12 13 14 15 11 H 0.000000 12 H 2.472022 0.000000 13 O 4.619480 2.728385 0.000000 14 H 4.876143 2.809998 0.986854 0.000000 15 H 4.877448 2.809452 0.986775 1.611764 0.000000 16 H 4.986946 4.332858 2.630268 3.295755 3.294373 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.643118 -1.240398 0.004914 2 6 0 -1.285166 -0.016249 -0.003005 3 6 0 -0.662149 1.219411 0.003717 4 6 0 0.729468 1.216631 -0.002752 5 6 0 1.456518 0.005829 0.007232 6 6 0 0.747585 -1.215741 -0.002009 7 1 0 1.292472 -2.156282 -0.002294 8 7 0 2.823306 0.016596 -0.058133 9 1 0 3.313911 0.870192 0.175786 10 1 0 3.326096 -0.830309 0.174469 11 1 0 1.259013 2.165877 -0.003824 12 1 0 -1.212979 2.157151 0.004826 13 8 0 -2.779671 -0.076579 0.000997 14 1 0 -3.185439 0.326216 -0.803360 15 1 0 -3.182983 0.322382 0.808398 16 1 0 -1.194696 -2.175660 -0.003635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3852151 1.4272684 1.1354172 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1048247643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.41D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 -0.000018 -0.000077 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.888950246 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5115777223D-01 E2= -0.1465125573D+00 alpha-beta T2 = 0.2695336857D+00 E2= -0.8036536665D+00 beta-beta T2 = 0.5115777223D-01 E2= -0.1465125573D+00 ANorm= 0.1171259677D+01 E2 = -0.1096678781D+01 EUMP2 = -0.36198562902721D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.04D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=3.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.31D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.48D-06 Max=7.90D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.66D-07 Max=8.36D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-07 Max=1.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-08 Max=1.09D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.28D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-09 Max=9.54D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.18D-10 Max=2.81D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.49D-11 Max=1.09D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.92D-11 Max=1.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182193 0.000457627 -0.000022187 2 6 -0.000248001 0.000014192 0.000074431 3 6 0.000054491 -0.000256825 0.000135528 4 6 0.000069541 -0.000107566 0.000100462 5 6 0.000245528 0.000008500 -0.000195068 6 6 0.000039046 -0.000159972 -0.000099861 7 1 0.000004862 0.000085204 0.000022979 8 7 -0.000138492 -0.000013305 0.000098896 9 1 -0.000018021 0.000005212 -0.000017992 10 1 0.000002041 0.000012282 0.000026636 11 1 -0.000001109 0.000024957 -0.000022899 12 1 0.000013623 0.000195534 -0.000019874 13 8 0.000192025 -0.000007555 -0.000337439 14 1 -0.000043631 -0.000142570 0.000080958 15 1 -0.000023167 0.000101306 0.000154948 16 1 0.000033458 -0.000217021 0.000020484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457627 RMS 0.000137016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186969 RMS 0.000063569 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.64D-05 DEPred=-2.28D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 5.0454D+00 1.4448D-01 Trust test= 1.16D+00 RLast= 4.82D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00164 0.01824 0.01988 0.02151 0.02690 Eigenvalues --- 0.02784 0.02837 0.02842 0.02853 0.02882 Eigenvalues --- 0.02907 0.03160 0.03525 0.15292 0.15622 Eigenvalues --- 0.15959 0.15998 0.16002 0.16015 0.16025 Eigenvalues --- 0.16039 0.20869 0.22005 0.23714 0.24892 Eigenvalues --- 0.24942 0.30831 0.33274 0.33328 0.33411 Eigenvalues --- 0.33659 0.39793 0.44405 0.44429 0.46395 Eigenvalues --- 0.48950 0.50703 0.50885 0.56152 0.56279 Eigenvalues --- 0.57237 0.63197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.00515358D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19301 -0.19301 Iteration 1 RMS(Cart)= 0.00352353 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61222 0.00006 0.00008 -0.00002 0.00006 2.61228 R2 2.62849 0.00014 0.00009 0.00017 0.00026 2.62875 R3 2.05192 -0.00006 -0.00003 -0.00015 -0.00018 2.05174 R4 2.61510 0.00017 0.00006 0.00026 0.00031 2.61542 R5 2.82652 -0.00016 -0.00027 -0.00004 -0.00030 2.82621 R6 2.62981 0.00008 0.00008 0.00007 0.00014 2.62995 R7 2.05518 -0.00003 -0.00005 -0.00006 -0.00010 2.05507 R8 2.66896 0.00011 0.00001 0.00020 0.00021 2.66917 R9 2.05406 -0.00001 0.00001 -0.00002 -0.00001 2.05405 R10 2.66907 0.00009 -0.00004 0.00014 0.00010 2.66917 R11 2.58589 -0.00019 -0.00019 -0.00041 -0.00061 2.58528 R12 2.05409 -0.00002 0.00001 -0.00005 -0.00003 2.05406 R13 1.91230 -0.00003 -0.00010 -0.00002 -0.00012 1.91219 R14 1.91241 -0.00003 -0.00009 -0.00003 -0.00012 1.91228 R15 1.86488 -0.00006 0.00052 -0.00043 0.00008 1.86497 R16 1.86473 0.00000 0.00050 -0.00029 0.00021 1.86494 A1 2.03606 -0.00002 0.00006 -0.00005 0.00001 2.03607 A2 2.12561 0.00001 -0.00004 -0.00003 -0.00007 2.12554 A3 2.12131 0.00001 0.00001 0.00016 0.00017 2.12147 A4 2.19149 0.00000 -0.00004 0.00004 0.00000 2.19150 A5 2.01347 -0.00004 0.00002 -0.00030 -0.00028 2.01319 A6 2.07812 0.00004 0.00002 0.00025 0.00027 2.07839 A7 2.03576 0.00000 -0.00002 0.00000 -0.00002 2.03574 A8 2.14349 0.00000 -0.00004 0.00004 0.00000 2.14348 A9 2.10390 0.00000 0.00006 -0.00007 -0.00001 2.10388 A10 2.11350 0.00000 0.00003 0.00001 0.00004 2.11353 A11 2.07765 0.00002 0.00000 0.00013 0.00013 2.07779 A12 2.09196 -0.00002 -0.00002 -0.00012 -0.00014 2.09182 A13 2.07491 0.00000 0.00006 -0.00007 -0.00001 2.07489 A14 2.10260 -0.00002 0.00000 -0.00012 -0.00012 2.10248 A15 2.10347 0.00002 0.00003 0.00014 0.00017 2.10364 A16 2.11431 0.00002 -0.00007 0.00009 0.00002 2.11433 A17 2.07815 -0.00001 0.00004 -0.00005 -0.00001 2.07814 A18 2.09066 -0.00001 0.00002 -0.00003 -0.00001 2.09065 A19 2.07127 0.00001 -0.00026 0.00051 0.00026 2.07152 A20 2.06995 0.00000 -0.00023 0.00045 0.00023 2.07017 A21 1.99534 0.00000 -0.00014 0.00039 0.00025 1.99559 A22 1.97381 0.00008 -0.00048 0.00058 0.00010 1.97391 A23 1.97606 0.00008 -0.00062 0.00032 -0.00031 1.97576 A24 1.91116 -0.00018 -0.00093 -0.00122 -0.00215 1.90901 D1 -0.01851 0.00003 -0.00023 0.00091 0.00068 -0.01783 D2 3.13882 0.00004 -0.00007 0.00152 0.00145 3.14027 D3 -3.13885 -0.00008 -0.00177 -0.00351 -0.00528 3.13906 D4 0.01849 -0.00008 -0.00162 -0.00290 -0.00451 0.01398 D5 0.01956 -0.00002 0.00086 -0.00083 0.00003 0.01959 D6 -3.13515 0.00001 -0.00014 0.00040 0.00026 -3.13489 D7 3.13995 0.00009 0.00240 0.00357 0.00598 -3.13726 D8 -0.01476 0.00012 0.00140 0.00480 0.00620 -0.00856 D9 0.01815 -0.00003 -0.00095 -0.00058 -0.00154 0.01662 D10 -3.13300 -0.00010 -0.00151 -0.00396 -0.00547 -3.13846 D11 -3.13972 -0.00003 -0.00111 -0.00123 -0.00233 3.14113 D12 -0.00768 -0.00011 -0.00166 -0.00460 -0.00626 -0.01394 D13 -2.05795 -0.00004 -0.00430 0.01554 0.01124 -2.04671 D14 2.03840 0.00007 -0.00211 0.01646 0.01435 2.05275 D15 1.09829 -0.00004 -0.00416 0.01611 0.01196 1.11025 D16 -1.08854 0.00007 -0.00196 0.01703 0.01507 -1.07348 D17 -0.01882 0.00002 0.00151 0.00018 0.00169 -0.01713 D18 3.13528 -0.00003 0.00045 -0.00138 -0.00093 3.13435 D19 3.13209 0.00009 0.00205 0.00348 0.00553 3.13762 D20 0.00301 0.00004 0.00099 0.00192 0.00290 0.00592 D21 0.02106 -0.00001 -0.00093 -0.00016 -0.00109 0.01998 D22 3.09167 -0.00002 0.00046 -0.00097 -0.00051 3.09116 D23 -3.13314 0.00003 0.00014 0.00142 0.00156 -3.13158 D24 -0.06254 0.00002 0.00153 0.00061 0.00214 -0.06040 D25 -0.02145 0.00001 -0.00031 0.00050 0.00019 -0.02127 D26 3.13335 -0.00002 0.00070 -0.00074 -0.00004 3.13331 D27 -3.09202 0.00003 -0.00170 0.00132 -0.00038 -3.09240 D28 0.06279 -0.00001 -0.00069 0.00008 -0.00061 0.06218 D29 0.33051 0.00001 0.00005 -0.00065 -0.00059 0.32991 D30 2.88565 0.00001 -0.00112 0.00193 0.00081 2.88646 D31 -2.88325 0.00000 0.00147 -0.00147 -0.00001 -2.88325 D32 -0.32810 0.00000 0.00029 0.00110 0.00139 -0.32671 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.016006 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.082932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092074 0.082309 -0.090997 2 6 0 -0.058508 0.020927 1.289591 3 6 0 1.083960 -0.090121 2.062862 4 6 0 2.297409 -0.123044 1.382189 5 6 0 2.344376 -0.066750 -0.028372 6 6 0 1.134039 0.048979 -0.747221 7 1 0 1.153643 0.101305 -1.832745 8 7 0 3.546002 -0.040635 -0.681848 9 1 0 4.374134 -0.348103 -0.188319 10 1 0 3.560719 -0.225314 -1.676682 11 1 0 3.219907 -0.202687 1.951510 12 1 0 1.058086 -0.137715 3.149009 13 8 0 -1.392358 0.060646 1.964860 14 1 0 -1.509169 0.850350 2.545110 15 1 0 -1.591629 -0.756902 2.480469 16 1 0 -1.026621 0.167102 -0.637121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382360 0.000000 3 C 2.460060 1.384020 0.000000 4 C 2.814618 2.362127 1.391710 0.000000 5 C 2.441809 2.742001 2.441814 1.412465 0.000000 6 C 1.391077 2.360416 2.813969 2.432572 1.412464 7 H 2.141462 3.350337 3.900929 3.419697 2.168375 8 N 3.687794 4.108876 3.687483 2.413716 1.368071 9 H 4.487956 4.687081 3.994949 2.613415 2.055398 10 H 3.993987 4.685960 4.487405 3.311058 2.054643 11 H 3.901574 3.352037 2.141808 1.086956 2.169094 12 H 3.445130 2.174715 1.087498 2.158192 3.428605 13 O 2.432643 1.495567 2.482838 3.740003 4.237026 14 H 3.089839 2.090140 2.800244 4.097550 4.723738 15 H 3.092794 2.091331 2.788865 4.090551 4.718340 16 H 1.085734 2.161210 3.436658 3.900124 3.433494 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 N 2.414513 2.658588 0.000000 9 H 3.311837 3.643854 1.011885 0.000000 10 H 2.613027 2.434142 1.011938 1.700573 0.000000 11 H 3.420137 4.322320 2.658416 2.435622 3.644235 12 H 3.901441 4.988400 4.568875 4.709374 5.436740 13 O 3.706508 4.572262 5.603813 6.168929 6.154313 14 H 4.297463 5.178538 6.063157 6.597059 6.684635 15 H 4.300778 5.184289 6.075240 6.548273 6.641625 16 H 2.166685 2.487448 4.577558 5.443805 4.719996 11 12 13 14 15 11 H 0.000000 12 H 2.472185 0.000000 13 O 4.619796 2.728778 0.000000 14 H 4.881128 2.816339 0.986898 0.000000 15 H 4.872149 2.802022 0.986886 1.610663 0.000000 16 H 4.987059 4.332863 2.629715 3.290330 3.300361 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.643269 -1.240406 0.004404 2 6 0 -1.285255 -0.016186 -0.003223 3 6 0 -0.662078 1.219582 0.003086 4 6 0 0.729619 1.216667 -0.002246 5 6 0 1.456639 0.005713 0.007185 6 6 0 0.747575 -1.215839 -0.002449 7 1 0 1.292383 -2.156407 -0.003199 8 7 0 2.823130 0.016596 -0.057639 9 1 0 3.313770 0.870039 0.176495 10 1 0 3.326013 -0.830488 0.173824 11 1 0 1.259375 2.165787 -0.004480 12 1 0 -1.212792 2.157319 -0.000545 13 8 0 -2.779580 -0.076824 0.002653 14 1 0 -3.186185 0.316478 -0.806021 15 1 0 -3.182237 0.334012 0.804542 16 1 0 -1.194988 -2.175506 0.001085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3847345 1.4273271 1.1354185 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1038995476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.40D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000006 0.000018 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -360.888941960 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5115871582D-01 E2= -0.1465134666D+00 alpha-beta T2 = 0.2695432771D+00 E2= -0.8036636735D+00 beta-beta T2 = 0.5115871582D-01 E2= -0.1465134666D+00 ANorm= 0.1171264577D+01 E2 = -0.1096690607D+01 EUMP2 = -0.36198563256722D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.04D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=3.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.32D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.49D-06 Max=7.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.67D-07 Max=8.35D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-08 Max=1.10D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.31D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-09 Max=9.62D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.19D-10 Max=2.82D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.49D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.96D-11 Max=2.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003746 0.000142290 -0.000000484 2 6 -0.000082458 -0.000028295 0.000034075 3 6 0.000024705 -0.000071649 -0.000008578 4 6 -0.000019582 0.000022664 0.000071894 5 6 -0.000001695 0.000001906 -0.000017452 6 6 -0.000035879 -0.000131545 -0.000019064 7 1 0.000001078 0.000048934 0.000008306 8 7 0.000015285 0.000013000 -0.000004633 9 1 0.000024315 -0.000009151 -0.000001321 10 1 0.000014181 0.000004373 -0.000024723 11 1 -0.000007801 0.000002872 -0.000006942 12 1 0.000005039 0.000038316 0.000013955 13 8 0.000069542 -0.000006013 0.000012479 14 1 -0.000009761 -0.000033554 -0.000015759 15 1 0.000010998 0.000047835 -0.000024768 16 1 -0.000004223 -0.000041983 -0.000016985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142290 RMS 0.000040302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075570 RMS 0.000020550 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.54D-06 DEPred=-3.08D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D+00 9.3193D-02 Trust test= 1.15D+00 RLast= 3.11D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00162 0.01539 0.01994 0.02162 0.02701 Eigenvalues --- 0.02785 0.02840 0.02844 0.02853 0.02880 Eigenvalues --- 0.02920 0.03238 0.03597 0.15305 0.15636 Eigenvalues --- 0.15964 0.15998 0.16003 0.16017 0.16028 Eigenvalues --- 0.16061 0.20898 0.22006 0.23717 0.24900 Eigenvalues --- 0.24965 0.30675 0.33275 0.33344 0.33412 Eigenvalues --- 0.33664 0.39822 0.44429 0.44495 0.46554 Eigenvalues --- 0.48739 0.50787 0.51385 0.56237 0.56269 Eigenvalues --- 0.57196 0.63244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.18300213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19778 -0.22601 0.02823 Iteration 1 RMS(Cart)= 0.00038963 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 0.00002 0.00000 0.00003 0.00003 2.61231 R2 2.62875 0.00000 0.00004 -0.00004 -0.00001 2.62875 R3 2.05174 0.00001 -0.00003 0.00006 0.00003 2.05177 R4 2.61542 0.00002 0.00005 -0.00001 0.00004 2.61546 R5 2.82621 -0.00008 -0.00002 -0.00032 -0.00035 2.82587 R6 2.62995 -0.00002 0.00002 -0.00007 -0.00006 2.62989 R7 2.05507 0.00001 -0.00001 0.00005 0.00004 2.05511 R8 2.66917 0.00006 0.00004 0.00005 0.00009 2.66926 R9 2.05405 -0.00001 0.00000 -0.00002 -0.00003 2.05402 R10 2.66917 0.00003 0.00003 0.00000 0.00003 2.66920 R11 2.58528 0.00006 -0.00009 0.00019 0.00010 2.58538 R12 2.05406 -0.00001 -0.00001 0.00000 -0.00001 2.05405 R13 1.91219 0.00002 -0.00001 0.00005 0.00004 1.91223 R14 1.91228 0.00002 -0.00001 0.00006 0.00005 1.91233 R15 1.86497 -0.00003 -0.00006 0.00002 -0.00004 1.86493 R16 1.86494 -0.00005 -0.00003 -0.00006 -0.00009 1.86485 A1 2.03607 0.00000 -0.00001 0.00003 0.00002 2.03609 A2 2.12554 0.00001 -0.00001 0.00008 0.00007 2.12561 A3 2.12147 -0.00001 0.00003 -0.00010 -0.00007 2.12141 A4 2.19150 0.00000 0.00001 -0.00005 -0.00004 2.19146 A5 2.01319 0.00000 -0.00006 0.00010 0.00004 2.01322 A6 2.07839 0.00000 0.00005 -0.00004 0.00001 2.07840 A7 2.03574 0.00000 0.00000 0.00003 0.00003 2.03577 A8 2.14348 0.00000 0.00001 -0.00003 -0.00003 2.14345 A9 2.10388 0.00000 -0.00001 0.00000 -0.00001 2.10387 A10 2.11353 0.00001 0.00000 0.00003 0.00003 2.11356 A11 2.07779 0.00000 0.00003 -0.00002 0.00000 2.07779 A12 2.09182 0.00000 -0.00003 -0.00001 -0.00003 2.09179 A13 2.07489 -0.00002 -0.00001 -0.00005 -0.00006 2.07483 A14 2.10248 0.00001 -0.00002 0.00005 0.00003 2.10251 A15 2.10364 0.00001 0.00003 0.00000 0.00003 2.10367 A16 2.11433 0.00001 0.00001 0.00003 0.00004 2.11437 A17 2.07814 -0.00001 -0.00001 -0.00002 -0.00003 2.07811 A18 2.09065 0.00000 0.00000 0.00001 0.00001 2.09065 A19 2.07152 0.00001 0.00009 -0.00001 0.00008 2.07161 A20 2.07017 0.00001 0.00008 0.00004 0.00012 2.07029 A21 1.99559 -0.00002 0.00007 -0.00013 -0.00006 1.99553 A22 1.97391 0.00002 0.00009 0.00018 0.00027 1.97418 A23 1.97576 0.00000 0.00003 -0.00002 0.00001 1.97577 A24 1.90901 -0.00001 -0.00029 0.00021 -0.00008 1.90893 D1 -0.01783 0.00002 0.00017 0.00056 0.00073 -0.01710 D2 3.14027 0.00001 0.00030 0.00011 0.00041 3.14068 D3 3.13906 -0.00001 -0.00079 -0.00027 -0.00106 3.13800 D4 0.01398 -0.00002 -0.00066 -0.00072 -0.00137 0.01260 D5 0.01959 -0.00003 -0.00012 -0.00088 -0.00100 0.01859 D6 -3.13489 0.00001 0.00007 0.00040 0.00047 -3.13442 D7 -3.13726 0.00000 0.00083 -0.00005 0.00078 -3.13648 D8 -0.00856 0.00004 0.00102 0.00123 0.00226 -0.00631 D9 0.01662 0.00000 -0.00016 0.00004 -0.00013 0.01649 D10 -3.13846 -0.00002 -0.00086 -0.00073 -0.00159 -3.14005 D11 3.14113 0.00001 -0.00030 0.00050 0.00020 3.14133 D12 -0.01394 -0.00002 -0.00100 -0.00027 -0.00126 -0.01521 D13 -2.04671 0.00001 0.00285 -0.00148 0.00137 -2.04534 D14 2.05275 0.00000 0.00315 -0.00189 0.00126 2.05401 D15 1.11025 0.00000 0.00297 -0.00189 0.00108 1.11133 D16 -1.07348 0.00000 0.00327 -0.00230 0.00096 -1.07251 D17 -0.01713 -0.00001 0.00011 -0.00032 -0.00020 -0.01734 D18 3.13435 -0.00001 -0.00025 -0.00033 -0.00057 3.13377 D19 3.13762 0.00001 0.00079 0.00043 0.00122 3.13884 D20 0.00592 0.00001 0.00043 0.00042 0.00085 0.00676 D21 0.01998 0.00000 -0.00008 0.00000 -0.00008 0.01989 D22 3.09116 -0.00001 -0.00017 0.00003 -0.00013 3.09103 D23 -3.13158 0.00000 0.00029 0.00000 0.00029 -3.13129 D24 -0.06040 0.00000 0.00020 0.00004 0.00024 -0.06016 D25 -0.02127 0.00002 0.00008 0.00063 0.00071 -0.02055 D26 3.13331 -0.00002 -0.00011 -0.00066 -0.00077 3.13254 D27 -3.09240 0.00003 0.00017 0.00059 0.00076 -3.09164 D28 0.06218 -0.00001 -0.00002 -0.00070 -0.00072 0.06146 D29 0.32991 0.00000 -0.00012 0.00039 0.00027 0.33018 D30 2.88646 0.00001 0.00032 0.00017 0.00050 2.88695 D31 -2.88325 0.00000 -0.00022 0.00043 0.00022 -2.88304 D32 -0.32671 0.00001 0.00023 0.00021 0.00044 -0.32627 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.081059D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.384 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4956 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0875 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4125 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4125 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3681 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0119 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0119 -DE/DX = 0.0 ! ! R15 R(13,14) 0.9869 -DE/DX = 0.0 ! ! R16 R(13,15) 0.9869 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.6583 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.7843 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.5514 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.5634 -DE/DX = 0.0 ! ! A5 A(1,2,13) 115.347 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.083 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.6394 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.8125 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.5436 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0966 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.0485 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.8525 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8827 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.4633 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.5295 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.142 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0687 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7851 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.6895 -DE/DX = 0.0 ! ! A20 A(5,8,10) 118.6122 -DE/DX = 0.0 ! ! A21 A(9,8,10) 114.3389 -DE/DX = 0.0 ! ! A22 A(2,13,14) 113.0967 -DE/DX = 0.0 ! ! A23 A(2,13,15) 113.2025 -DE/DX = 0.0 ! ! A24 A(14,13,15) 109.3783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.0216 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.9243 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.8548 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) 0.8008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1226 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6162 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.7517 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) -0.4905 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.952 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.8207 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9738 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.7989 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) -117.2678 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) 117.6139 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) 63.6127 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) -61.5056 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.9816 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 179.5849 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 179.7725 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.3389 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.1446 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 177.1104 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.4264 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) -3.4606 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.2185 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.5256 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -177.1816 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 3.5625 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 18.9027 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 165.3817 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -165.1983 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -18.7192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092074 0.082309 -0.090997 2 6 0 -0.058508 0.020927 1.289591 3 6 0 1.083960 -0.090121 2.062862 4 6 0 2.297409 -0.123044 1.382189 5 6 0 2.344376 -0.066750 -0.028372 6 6 0 1.134039 0.048979 -0.747221 7 1 0 1.153643 0.101305 -1.832745 8 7 0 3.546002 -0.040635 -0.681848 9 1 0 4.374134 -0.348103 -0.188319 10 1 0 3.560719 -0.225314 -1.676682 11 1 0 3.219907 -0.202687 1.951510 12 1 0 1.058086 -0.137715 3.149009 13 8 0 -1.392358 0.060646 1.964860 14 1 0 -1.509169 0.850350 2.545110 15 1 0 -1.591629 -0.756902 2.480469 16 1 0 -1.026621 0.167102 -0.637121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382360 0.000000 3 C 2.460060 1.384020 0.000000 4 C 2.814618 2.362127 1.391710 0.000000 5 C 2.441809 2.742001 2.441814 1.412465 0.000000 6 C 1.391077 2.360416 2.813969 2.432572 1.412464 7 H 2.141462 3.350337 3.900929 3.419697 2.168375 8 N 3.687794 4.108876 3.687483 2.413716 1.368071 9 H 4.487956 4.687081 3.994949 2.613415 2.055398 10 H 3.993987 4.685960 4.487405 3.311058 2.054643 11 H 3.901574 3.352037 2.141808 1.086956 2.169094 12 H 3.445130 2.174715 1.087498 2.158192 3.428605 13 O 2.432643 1.495567 2.482838 3.740003 4.237026 14 H 3.089839 2.090140 2.800244 4.097550 4.723738 15 H 3.092794 2.091331 2.788865 4.090551 4.718340 16 H 1.085734 2.161210 3.436658 3.900124 3.433494 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 N 2.414513 2.658588 0.000000 9 H 3.311837 3.643854 1.011885 0.000000 10 H 2.613027 2.434142 1.011938 1.700573 0.000000 11 H 3.420137 4.322320 2.658416 2.435622 3.644235 12 H 3.901441 4.988400 4.568875 4.709374 5.436740 13 O 3.706508 4.572262 5.603813 6.168929 6.154313 14 H 4.297463 5.178538 6.063157 6.597059 6.684635 15 H 4.300778 5.184289 6.075240 6.548273 6.641625 16 H 2.166685 2.487448 4.577558 5.443805 4.719996 11 12 13 14 15 11 H 0.000000 12 H 2.472185 0.000000 13 O 4.619796 2.728778 0.000000 14 H 4.881128 2.816339 0.986898 0.000000 15 H 4.872149 2.802022 0.986886 1.610663 0.000000 16 H 4.987059 4.332863 2.629715 3.290330 3.300361 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.643269 -1.240406 0.004404 2 6 0 -1.285255 -0.016186 -0.003223 3 6 0 -0.662078 1.219582 0.003086 4 6 0 0.729619 1.216667 -0.002246 5 6 0 1.456639 0.005713 0.007185 6 6 0 0.747575 -1.215839 -0.002449 7 1 0 1.292383 -2.156407 -0.003199 8 7 0 2.823130 0.016596 -0.057639 9 1 0 3.313770 0.870039 0.176495 10 1 0 3.326013 -0.830488 0.173824 11 1 0 1.259375 2.165787 -0.004480 12 1 0 -1.212792 2.157319 -0.000545 13 8 0 -2.779580 -0.076824 0.002653 14 1 0 -3.186185 0.316478 -0.806021 15 1 0 -3.182237 0.334012 0.804542 16 1 0 -1.194988 -2.175506 0.001085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3847345 1.4273271 1.1354185 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.92617 -15.70746 -11.47831 -11.44534 -11.42342 Alpha occ. eigenvalues -- -11.41754 -11.38870 -11.38571 -1.70607 -1.37365 Alpha occ. eigenvalues -- -1.30260 -1.18796 -1.15787 -1.04785 -1.02299 Alpha occ. eigenvalues -- -1.00698 -0.92383 -0.88162 -0.85711 -0.82381 Alpha occ. eigenvalues -- -0.77138 -0.76777 -0.73699 -0.71838 -0.69144 Alpha occ. eigenvalues -- -0.65916 -0.61402 -0.50319 -0.44886 Alpha virt. eigenvalues -- -0.03943 -0.02477 -0.00952 0.05578 0.07285 Alpha virt. eigenvalues -- 0.10766 0.13107 0.17163 0.17844 0.19646 Alpha virt. eigenvalues -- 0.21170 0.21421 0.26197 0.34734 0.35928 Alpha virt. eigenvalues -- 0.36483 0.40551 0.52711 0.55589 0.57852 Alpha virt. eigenvalues -- 0.58221 0.61739 0.64178 0.65582 0.66835 Alpha virt. eigenvalues -- 0.67120 0.67581 0.68848 0.72955 0.74594 Alpha virt. eigenvalues -- 0.75413 0.79040 0.82009 0.82892 0.85395 Alpha virt. eigenvalues -- 0.89097 0.90944 0.94149 0.96387 0.97767 Alpha virt. eigenvalues -- 0.99346 1.00850 1.04638 1.05520 1.05806 Alpha virt. eigenvalues -- 1.08570 1.09562 1.10279 1.12111 1.18281 Alpha virt. eigenvalues -- 1.23650 1.26805 1.27055 1.31155 1.35337 Alpha virt. eigenvalues -- 1.39769 1.46311 1.49974 1.53989 1.55869 Alpha virt. eigenvalues -- 1.56896 1.57726 1.62552 1.62621 1.85228 Alpha virt. eigenvalues -- 1.89111 1.91348 1.97493 1.98320 1.99611 Alpha virt. eigenvalues -- 2.00699 2.11274 2.11656 2.12289 2.21963 Alpha virt. eigenvalues -- 2.22740 2.25263 2.29794 2.31099 2.37787 Alpha virt. eigenvalues -- 2.40464 2.41956 2.44548 2.48437 2.56705 Alpha virt. eigenvalues -- 2.58792 2.64011 2.67046 2.72737 2.79261 Alpha virt. eigenvalues -- 2.80097 2.84922 2.91009 2.97546 3.06162 Alpha virt. eigenvalues -- 3.08432 3.11219 3.34073 3.62601 3.98708 Alpha virt. eigenvalues -- 4.13781 4.34276 4.37728 4.40902 4.58632 Alpha virt. eigenvalues -- 4.65811 4.98267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813010 0.553993 -0.041936 -0.030142 -0.036088 0.558230 2 C 0.553993 4.889044 0.537543 -0.059032 -0.024207 -0.060540 3 C -0.041936 0.537543 4.887822 0.552726 -0.037662 -0.030872 4 C -0.030142 -0.059032 0.552726 4.975501 0.543153 -0.032988 5 C -0.036088 -0.024207 -0.037662 0.543153 4.416795 0.541337 6 C 0.558230 -0.060540 -0.030872 -0.032988 0.541337 4.982740 7 H -0.020600 0.002111 0.000222 0.002370 -0.028066 0.374886 8 N 0.002864 0.000348 0.003208 -0.064180 0.325130 -0.063712 9 H -0.000094 0.000000 0.000091 -0.002117 -0.027077 0.002984 10 H 0.000088 0.000001 -0.000100 0.002983 -0.026883 -0.002056 11 H 0.000223 0.001574 -0.020335 0.373977 -0.026598 0.002365 12 H 0.001205 -0.037697 0.371177 -0.007721 0.001112 0.000196 13 O -0.020970 0.073365 -0.045834 0.002277 0.000111 0.001675 14 H 0.000194 -0.013536 0.001464 0.000074 0.000012 -0.000039 15 H 0.000206 -0.013319 0.001695 0.000068 0.000012 -0.000049 16 H 0.371335 -0.031534 0.001655 0.000057 0.001218 -0.013135 7 8 9 10 11 12 1 C -0.020600 0.002864 -0.000094 0.000088 0.000223 0.001205 2 C 0.002111 0.000348 0.000000 0.000001 0.001574 -0.037697 3 C 0.000222 0.003208 0.000091 -0.000100 -0.020335 0.371177 4 C 0.002370 -0.064180 -0.002117 0.002983 0.373977 -0.007721 5 C -0.028066 0.325130 -0.027077 -0.026883 -0.026598 0.001112 6 C 0.374886 -0.063712 0.002984 -0.002056 0.002365 0.000196 7 H 0.415409 -0.001778 -0.000046 0.002521 -0.000082 0.000007 8 N -0.001778 7.053457 0.331485 0.331275 -0.001728 -0.000061 9 H -0.000046 0.331485 0.305318 -0.016289 0.002518 -0.000004 10 H 0.002521 0.331275 -0.016289 0.304386 -0.000047 0.000001 11 H -0.000082 -0.001728 0.002518 -0.000047 0.415467 -0.001342 12 H 0.000007 -0.000061 -0.000004 0.000001 -0.001342 0.410568 13 O -0.000044 0.000000 0.000000 0.000000 -0.000038 -0.000446 14 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000673 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000751 16 H -0.001403 -0.000052 0.000001 -0.000004 0.000007 -0.000071 13 14 15 16 1 C -0.020970 0.000194 0.000206 0.371335 2 C 0.073365 -0.013536 -0.013319 -0.031534 3 C -0.045834 0.001464 0.001695 0.001655 4 C 0.002277 0.000074 0.000068 0.000057 5 C 0.000111 0.000012 0.000012 0.001218 6 C 0.001675 -0.000039 -0.000049 -0.013135 7 H -0.000044 0.000002 0.000002 -0.001403 8 N 0.000000 0.000000 0.000000 -0.000052 9 H 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 -0.000004 11 H -0.000038 0.000000 0.000000 0.000007 12 H -0.000446 0.000673 0.000751 -0.000071 13 O 8.252247 0.253716 0.253437 -0.000958 14 H 0.253716 0.208083 -0.009505 0.000009 15 H 0.253437 -0.009505 0.208186 0.000026 16 H -0.000958 0.000009 0.000026 0.392104 Mulliken charges: 1 1 C -0.151520 2 C 0.181884 3 C -0.180865 4 C -0.257006 5 C 0.377700 6 C -0.261022 7 H 0.254489 8 N -0.916256 9 H 0.403230 10 H 0.404124 11 H 0.254038 12 H 0.261651 13 O -0.768538 14 H 0.558853 15 H 0.558492 16 H 0.280745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129225 2 C 0.181884 3 C 0.080786 4 C -0.002968 5 C 0.377700 6 C -0.006532 8 N -0.108901 13 O 0.348807 Electronic spatial extent (au): = 982.8150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3097 Y= 1.4047 Z= 0.8550 Tot= 6.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1764 YY= -34.8219 ZZ= -47.1929 XY= -5.1261 XZ= 3.0725 YZ= 0.0551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.2206 YY= -7.4248 ZZ= -19.7958 XY= -5.1261 XZ= 3.0725 YZ= 0.0551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.4763 YYY= -0.0605 ZZZ= 0.7337 XYY= 1.6513 XXY= 17.7093 XXZ= 10.1532 XZZ= -17.9715 YZZ= 1.2181 YYZ= 0.5802 XYZ= -0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5205 YYYY= -248.7649 ZZZZ= -50.3056 XXXY= -59.5359 XXXZ= 36.1149 YYYX= -1.2021 YYYZ= 0.0457 ZZZX= 2.6094 ZZZY= 0.0618 XXYY= -146.9221 XXZZ= -127.3510 YYZZ= -64.8394 XXYZ= 0.6133 YYXZ= 2.2065 ZZXY= -4.3348 N-N= 3.541038995476D+02 E-N=-1.541137468490D+03 KE= 3.599041739944D+02 B after Tr= 0.036901 -0.084196 0.084892 Rot= 0.999687 0.016301 -0.010020 -0.016097 Ang= 2.87 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 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,2,B12,1,A11,6,D10,0 H,13,B13,2,A12,1,D11,0 H,13,B14,2,A13,1,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38235953 B2=1.38402029 B3=1.39171012 B4=1.41246482 B5=1.39107688 B6=1.08696074 B7=1.36807066 B8=1.01188472 B9=1.01193752 B10=1.08695638 B11=1.08749802 B12=1.49556672 B13=0.98689801 B14=0.98688629 B15=1.08573397 A1=125.56341568 A2=116.63942956 A3=121.09657429 A4=116.65825694 A5=119.06874657 A6=120.52953187 A7=118.68954238 A8=118.6122145 A9=119.8525056 A10=120.54355531 A11=115.347022 A12=113.09667882 A13=113.20253847 A14=121.78434957 D1=0.95197556 D2=-0.98155931 D3=-1.0216326 D4=-179.61624817 D5=-177.18159633 D6=-165.19828331 D7=-18.71923073 D8=-179.42639604 D9=179.77246073 D10=179.92429236 D11=-117.26783392 D12=117.6138837 D13=179.85483725 1\1\GINC-COMPUTE-0-15\FOpt\RMP2-FC\6-31G(d)\C6H8N1O1(1+)\ZDANOVSKAIA\1 1-Jan-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\O-protonated 4-aminophenol\\1,1\C,-0.0790198574,0.1387256522,-0.1128957418\C,-0.04 54537522,0.0773428954,1.2676922987\C,1.0970146073,-0.0337046792,2.0409 624047\C,2.3104631185,-0.0666280767,1.3602893347\C,2.3574309335,-0.010 3339918,-0.0502714988\C,1.1470930701,0.1053949625,-0.7691205778\H,1.16 66974936,0.1577210578,-1.8546440898\N,3.5590566445,0.0157808973,-0.703 7475751\H,4.3871889782,-0.2916868288,-0.2102183207\H,3.5737731139,-0.1 688976632,-1.6985816331\H,3.2329619222,-0.1462705668,1.9296110417\H,1. 0711407501,-0.0812985706,3.127110323\O,-1.3793031243,0.1170618686,1.94 2961191\H,-1.4961147211,0.906766326,2.5232107941\H,-1.5785745562,-0.70 04852359,2.4585697379\H,-1.0135662671,0.22351863,-0.6590197363\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-360.888942\MP2=-361.9856326\RMSD=7.17 9e-09\RMSF=4.030e-05\Dipole=-1.8269508,-0.2891063,1.6092717\PG=C01 [X( C6H8N1O1)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 1 hours 31 minutes 40.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:56:52 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" -------------------------- O-protonated 4-aminophenol -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0920743358,0.0823092872,-0.0909965656 C,0,-0.0585082306,0.0209265304,1.2895914749 C,0,1.083960129,-0.0901210442,2.0628615809 C,0,2.2974086401,-0.1230444417,1.3821885109 C,0,2.3443764551,-0.0667503567,-0.0283723227 C,0,1.1340385918,0.0489785975,-0.7472214017 H,0,1.1536430153,0.1013046928,-1.8327449136 N,0,3.5460021662,-0.0406354677,-0.6818483989 H,0,4.3741344998,-0.3481031938,-0.1883191445 H,0,3.5607186355,-0.2253140282,-1.6766824569 H,0,3.2199074438,-0.2026869318,1.9515102179 H,0,1.0580862718,-0.1377149356,3.1490094992 O,0,-1.3923576027,0.0606455036,1.9648603672 H,0,-1.5091691994,0.850349961,2.5451099703 H,0,-1.5916290346,-0.7569016009,2.4804689141 H,0,-1.0266207455,0.167102265,-0.6371205601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3911 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.384 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4956 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3917 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4125 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3681 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0119 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0119 calculate D2E/DX2 analytically ! ! R15 R(13,14) 0.9869 calculate D2E/DX2 analytically ! ! R16 R(13,15) 0.9869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6583 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.7843 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 121.5514 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.5634 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.347 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.083 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.6394 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 122.8125 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.5436 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0966 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.0485 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.8525 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8827 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.4633 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.5295 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.142 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.0687 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.7851 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 118.6895 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 118.6122 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 114.3389 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 113.0967 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 113.2025 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 109.3783 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0216 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.9243 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.8548 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,13) 0.8008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1226 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.6162 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.7517 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) -0.4905 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.952 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.8207 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9738 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -0.7989 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) -117.2678 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) 117.6139 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) 63.6127 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) -61.5056 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.9816 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 179.5849 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 179.7725 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) 0.3389 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.1446 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 177.1104 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.4264 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,8) -3.4606 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -1.2185 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.5256 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -177.1816 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 3.5625 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 18.9027 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 165.3817 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -165.1983 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -18.7192 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 -0.092074 0.082309 -0.090997 2 6 0 -0.058508 0.020927 1.289591 3 6 0 1.083960 -0.090121 2.062862 4 6 0 2.297409 -0.123044 1.382189 5 6 0 2.344376 -0.066750 -0.028372 6 6 0 1.134039 0.048979 -0.747221 7 1 0 1.153643 0.101305 -1.832745 8 7 0 3.546002 -0.040635 -0.681848 9 1 0 4.374134 -0.348103 -0.188319 10 1 0 3.560719 -0.225314 -1.676682 11 1 0 3.219907 -0.202687 1.951510 12 1 0 1.058086 -0.137715 3.149009 13 8 0 -1.392358 0.060646 1.964860 14 1 0 -1.509169 0.850350 2.545110 15 1 0 -1.591629 -0.756902 2.480469 16 1 0 -1.026621 0.167102 -0.637121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382360 0.000000 3 C 2.460060 1.384020 0.000000 4 C 2.814618 2.362127 1.391710 0.000000 5 C 2.441809 2.742001 2.441814 1.412465 0.000000 6 C 1.391077 2.360416 2.813969 2.432572 1.412464 7 H 2.141462 3.350337 3.900929 3.419697 2.168375 8 N 3.687794 4.108876 3.687483 2.413716 1.368071 9 H 4.487956 4.687081 3.994949 2.613415 2.055398 10 H 3.993987 4.685960 4.487405 3.311058 2.054643 11 H 3.901574 3.352037 2.141808 1.086956 2.169094 12 H 3.445130 2.174715 1.087498 2.158192 3.428605 13 O 2.432643 1.495567 2.482838 3.740003 4.237026 14 H 3.089839 2.090140 2.800244 4.097550 4.723738 15 H 3.092794 2.091331 2.788865 4.090551 4.718340 16 H 1.085734 2.161210 3.436658 3.900124 3.433494 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 N 2.414513 2.658588 0.000000 9 H 3.311837 3.643854 1.011885 0.000000 10 H 2.613027 2.434142 1.011938 1.700573 0.000000 11 H 3.420137 4.322320 2.658416 2.435622 3.644235 12 H 3.901441 4.988400 4.568875 4.709374 5.436740 13 O 3.706508 4.572262 5.603813 6.168929 6.154313 14 H 4.297463 5.178538 6.063157 6.597059 6.684635 15 H 4.300778 5.184289 6.075240 6.548273 6.641625 16 H 2.166685 2.487448 4.577558 5.443805 4.719996 11 12 13 14 15 11 H 0.000000 12 H 2.472185 0.000000 13 O 4.619796 2.728778 0.000000 14 H 4.881128 2.816339 0.986898 0.000000 15 H 4.872149 2.802022 0.986886 1.610663 0.000000 16 H 4.987059 4.332863 2.629715 3.290330 3.300361 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 -0.643269 -1.240406 0.004404 2 6 0 -1.285255 -0.016186 -0.003223 3 6 0 -0.662078 1.219582 0.003086 4 6 0 0.729619 1.216667 -0.002246 5 6 0 1.456639 0.005713 0.007185 6 6 0 0.747575 -1.215839 -0.002449 7 1 0 1.292383 -2.156407 -0.003199 8 7 0 2.823130 0.016596 -0.057639 9 1 0 3.313770 0.870039 0.176495 10 1 0 3.326013 -0.830488 0.173824 11 1 0 1.259375 2.165787 -0.004480 12 1 0 -1.212792 2.157319 -0.000545 13 8 0 -2.779580 -0.076824 0.002653 14 1 0 -3.186185 0.316478 -0.806021 15 1 0 -3.182237 0.334012 0.804542 16 1 0 -1.194988 -2.175506 0.001085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3847345 1.4273271 1.1354185 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1038995476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.40D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200414/Gau-23604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -360.888941960 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Disk-based method using ON**2 memory for 21 occupieds at a time. Permanent disk used for amplitudes= 11931035 words. Estimated scratch disk usage= 101507184 words. Actual scratch disk usage= 92878960 words. GetIJB would need an additional 97601703 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 9 to 29 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5115871536D-01 E2= -0.1465134659D+00 alpha-beta T2 = 0.2695432752D+00 E2= -0.8036636708D+00 beta-beta T2 = 0.5115871536D-01 E2= -0.1465134659D+00 ANorm= 0.1171264576D+01 E2 = -0.1096690603D+01 EUMP2 = -0.36198563256305D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 6.08D-15 1.96D-09 XBig12= 3.36D+01 3.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.08D-15 1.96D-09 XBig12= 1.32D+00 2.52D-01. 48 vectors produced by pass 2 Test12= 6.08D-15 1.96D-09 XBig12= 1.55D-02 2.46D-02. 48 vectors produced by pass 3 Test12= 6.08D-15 1.96D-09 XBig12= 1.17D-04 1.41D-03. 48 vectors produced by pass 4 Test12= 6.08D-15 1.96D-09 XBig12= 7.61D-07 1.46D-04. 48 vectors produced by pass 5 Test12= 6.08D-15 1.96D-09 XBig12= 3.59D-09 9.45D-06. 43 vectors produced by pass 6 Test12= 6.08D-15 1.96D-09 XBig12= 1.81D-11 6.29D-07. 3 vectors produced by pass 7 Test12= 6.08D-15 1.96D-09 XBig12= 9.38D-14 3.80D-08. 2 vectors produced by pass 8 Test12= 6.08D-15 1.96D-09 XBig12= 4.93D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 336 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 19257218 In DefCFB: NBatch= 1 ICI= 29 ICA=107 LFMax= 18 Large arrays: LIAPS= 229572352 LIARS= 44310840 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 32997907 LASXX= 30870587 LTotXX= 30870587 LenRXX= 62480790 LTotAB= 31610203 MaxLAS= 36379456 LenRXY= 0 NonZer= 93351377 LenScr= 142348288 LnRSAI= 36379456 LnScr1= 56107008 LExtra= 0 Total= 297315542 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 1863743 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 29. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5115871536D-01 E2= -0.1465134659D+00 alpha-beta T2 = 0.2695432752D+00 E2= -0.8036636708D+00 beta-beta T2 = 0.5115871536D-01 E2= -0.1465134659D+00 ANorm= 0.1656418248D+01 E2 = -0.1096690603D+01 EUMP2 = -0.36198563256305D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.04D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.04D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=3.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.32D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.49D-06 Max=7.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.67D-07 Max=8.35D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-08 Max=1.10D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.31D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-09 Max=9.62D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.19D-10 Max=2.82D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.49D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.96D-11 Max=2.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Would need an additional 54528614 words for in-memory AO integral storage. DD1Dir will call FoFJK 23 times, MxPair= 38 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 38 IRICut= 47 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 38 NMatS0= 0 NMatT0= 19 NMatD0= 38 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.50% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.92617 -15.70746 -11.47831 -11.44534 -11.42342 Alpha occ. eigenvalues -- -11.41754 -11.38870 -11.38571 -1.70607 -1.37365 Alpha occ. eigenvalues -- -1.30260 -1.18796 -1.15787 -1.04785 -1.02299 Alpha occ. eigenvalues -- -1.00698 -0.92383 -0.88162 -0.85711 -0.82381 Alpha occ. eigenvalues -- -0.77138 -0.76777 -0.73699 -0.71838 -0.69144 Alpha occ. eigenvalues -- -0.65916 -0.61402 -0.50319 -0.44886 Alpha virt. eigenvalues -- -0.03943 -0.02477 -0.00952 0.05578 0.07285 Alpha virt. eigenvalues -- 0.10766 0.13107 0.17163 0.17844 0.19646 Alpha virt. eigenvalues -- 0.21170 0.21421 0.26197 0.34734 0.35928 Alpha virt. eigenvalues -- 0.36483 0.40551 0.52711 0.55589 0.57852 Alpha virt. eigenvalues -- 0.58221 0.61739 0.64178 0.65582 0.66835 Alpha virt. eigenvalues -- 0.67120 0.67581 0.68848 0.72955 0.74594 Alpha virt. eigenvalues -- 0.75413 0.79040 0.82009 0.82892 0.85395 Alpha virt. eigenvalues -- 0.89097 0.90944 0.94149 0.96387 0.97767 Alpha virt. eigenvalues -- 0.99346 1.00850 1.04638 1.05520 1.05806 Alpha virt. eigenvalues -- 1.08570 1.09562 1.10279 1.12111 1.18281 Alpha virt. eigenvalues -- 1.23650 1.26805 1.27055 1.31155 1.35337 Alpha virt. eigenvalues -- 1.39769 1.46311 1.49974 1.53989 1.55869 Alpha virt. eigenvalues -- 1.56896 1.57726 1.62552 1.62621 1.85228 Alpha virt. eigenvalues -- 1.89111 1.91348 1.97493 1.98320 1.99611 Alpha virt. eigenvalues -- 2.00699 2.11274 2.11656 2.12289 2.21963 Alpha virt. eigenvalues -- 2.22740 2.25263 2.29794 2.31099 2.37787 Alpha virt. eigenvalues -- 2.40464 2.41956 2.44548 2.48437 2.56705 Alpha virt. eigenvalues -- 2.58792 2.64011 2.67046 2.72737 2.79261 Alpha virt. eigenvalues -- 2.80097 2.84922 2.91009 2.97546 3.06162 Alpha virt. eigenvalues -- 3.08432 3.11219 3.34073 3.62601 3.98708 Alpha virt. eigenvalues -- 4.13781 4.34276 4.37728 4.40902 4.58632 Alpha virt. eigenvalues -- 4.65811 4.98267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813010 0.553993 -0.041936 -0.030142 -0.036088 0.558230 2 C 0.553993 4.889044 0.537543 -0.059032 -0.024207 -0.060540 3 C -0.041936 0.537543 4.887822 0.552726 -0.037662 -0.030872 4 C -0.030142 -0.059032 0.552726 4.975501 0.543153 -0.032988 5 C -0.036088 -0.024207 -0.037662 0.543153 4.416795 0.541337 6 C 0.558230 -0.060540 -0.030872 -0.032988 0.541337 4.982740 7 H -0.020600 0.002111 0.000222 0.002370 -0.028066 0.374886 8 N 0.002864 0.000348 0.003208 -0.064180 0.325130 -0.063712 9 H -0.000094 0.000000 0.000091 -0.002117 -0.027077 0.002984 10 H 0.000088 0.000001 -0.000100 0.002983 -0.026883 -0.002056 11 H 0.000223 0.001574 -0.020335 0.373977 -0.026598 0.002365 12 H 0.001205 -0.037697 0.371177 -0.007721 0.001112 0.000196 13 O -0.020970 0.073365 -0.045834 0.002277 0.000111 0.001675 14 H 0.000194 -0.013536 0.001464 0.000074 0.000012 -0.000039 15 H 0.000206 -0.013319 0.001695 0.000068 0.000012 -0.000049 16 H 0.371335 -0.031534 0.001655 0.000057 0.001218 -0.013135 7 8 9 10 11 12 1 C -0.020600 0.002864 -0.000094 0.000088 0.000223 0.001205 2 C 0.002111 0.000348 0.000000 0.000001 0.001574 -0.037697 3 C 0.000222 0.003208 0.000091 -0.000100 -0.020335 0.371177 4 C 0.002370 -0.064180 -0.002117 0.002983 0.373977 -0.007721 5 C -0.028066 0.325130 -0.027077 -0.026883 -0.026598 0.001112 6 C 0.374886 -0.063712 0.002984 -0.002056 0.002365 0.000196 7 H 0.415409 -0.001778 -0.000046 0.002521 -0.000082 0.000007 8 N -0.001778 7.053457 0.331485 0.331275 -0.001728 -0.000061 9 H -0.000046 0.331485 0.305318 -0.016289 0.002518 -0.000004 10 H 0.002521 0.331275 -0.016289 0.304386 -0.000047 0.000001 11 H -0.000082 -0.001728 0.002518 -0.000047 0.415467 -0.001342 12 H 0.000007 -0.000061 -0.000004 0.000001 -0.001342 0.410568 13 O -0.000044 0.000000 0.000000 0.000000 -0.000038 -0.000446 14 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000673 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000751 16 H -0.001403 -0.000052 0.000001 -0.000004 0.000007 -0.000071 13 14 15 16 1 C -0.020970 0.000194 0.000206 0.371335 2 C 0.073365 -0.013536 -0.013319 -0.031534 3 C -0.045834 0.001464 0.001695 0.001655 4 C 0.002277 0.000074 0.000068 0.000057 5 C 0.000111 0.000012 0.000012 0.001218 6 C 0.001675 -0.000039 -0.000049 -0.013135 7 H -0.000044 0.000002 0.000002 -0.001403 8 N 0.000000 0.000000 0.000000 -0.000052 9 H 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 -0.000004 11 H -0.000038 0.000000 0.000000 0.000007 12 H -0.000446 0.000673 0.000751 -0.000071 13 O 8.252247 0.253716 0.253437 -0.000958 14 H 0.253716 0.208083 -0.009505 0.000009 15 H 0.253437 -0.009505 0.208186 0.000026 16 H -0.000958 0.000009 0.000026 0.392104 Mulliken charges: 1 1 C -0.151520 2 C 0.181884 3 C -0.180865 4 C -0.257006 5 C 0.377700 6 C -0.261022 7 H 0.254489 8 N -0.916256 9 H 0.403230 10 H 0.404124 11 H 0.254038 12 H 0.261651 13 O -0.768538 14 H 0.558853 15 H 0.558492 16 H 0.280745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129225 2 C 0.181884 3 C 0.080786 4 C -0.002968 5 C 0.377700 6 C -0.006533 8 N -0.108901 13 O 0.348807 APT charges: 1 1 C 0.023559 2 C 0.273666 3 C -0.005034 4 C -0.139305 5 C 0.632155 6 C -0.133921 7 H 0.074036 8 N -0.812545 9 H 0.261747 10 H 0.262301 11 H 0.072901 12 H 0.093427 13 O -0.527219 14 H 0.406522 15 H 0.404379 16 H 0.113332 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.136891 2 C 0.273666 3 C 0.088393 4 C -0.066405 5 C 0.632155 6 C -0.059884 8 N -0.288497 13 O 0.283681 Electronic spatial extent (au): = 982.8150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3097 Y= 1.4047 Z= 0.8550 Tot= 6.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1764 YY= -34.8219 ZZ= -47.1929 XY= -5.1261 XZ= 3.0725 YZ= 0.0551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.2206 YY= -7.4248 ZZ= -19.7958 XY= -5.1261 XZ= 3.0725 YZ= 0.0551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.4763 YYY= -0.0605 ZZZ= 0.7337 XYY= 1.6513 XXY= 17.7093 XXZ= 10.1532 XZZ= -17.9715 YZZ= 1.2181 YYZ= 0.5802 XYZ= -0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5205 YYYY= -248.7649 ZZZZ= -50.3056 XXXY= -59.5359 XXXZ= 36.1149 YYYX= -1.2021 YYYZ= 0.0457 ZZZX= 2.6094 ZZZY= 0.0618 XXYY= -146.9221 XXZZ= -127.3510 YYZZ= -64.8394 XXYZ= 0.6133 YYXZ= 2.2065 ZZXY= -4.3348 N-N= 3.541038995476D+02 E-N=-1.541137468188D+03 KE= 3.599041739110D+02 Exact polarizability: 99.343 -0.940 73.636 -0.112 0.010 27.635 Approx polarizability: 83.390 -0.338 71.218 -0.175 0.013 31.207 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -3.7015 -2.2815 -0.0005 -0.0005 0.0009 1.2835 Low frequencies --- 131.9075 172.8094 286.6169 Diagonal vibrational polarizability: 47.0983769 13.9342073 143.7163433 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 -- 131.9072 172.8086 286.6169 Red. masses -- 3.4733 1.1132 4.2342 Frc consts -- 0.0356 0.0196 0.2049 IR Inten -- 32.4363 53.3186 5.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.03 2 6 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.43 3 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 6 6 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.16 7 1 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.35 8 7 -0.01 0.00 -0.25 0.00 0.00 0.03 0.01 0.00 0.13 9 1 0.03 0.00 -0.32 -0.01 -0.01 0.07 -0.03 0.00 0.19 10 1 0.03 0.00 -0.33 -0.01 0.00 0.03 -0.03 0.00 0.23 11 1 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 -0.36 12 1 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.06 13 8 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.11 14 1 0.21 -0.19 -0.42 -0.01 -0.65 -0.25 0.34 0.17 -0.20 15 1 -0.21 0.19 -0.42 0.01 0.65 -0.27 -0.35 -0.18 -0.19 16 1 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 315.5738 376.4450 387.6592 Red. masses -- 3.5436 1.0945 5.3279 Frc consts -- 0.2079 0.0914 0.4717 IR Inten -- 20.1240 14.2082 37.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.01 0.01 -0.01 0.00 0.00 0.31 2 6 0.00 0.13 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.26 3 6 0.00 0.15 0.00 0.00 0.01 0.04 0.00 -0.01 0.37 4 6 0.03 0.09 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.23 5 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 6 6 -0.03 0.09 0.00 0.00 0.00 0.03 0.00 0.01 -0.18 7 1 -0.06 0.08 -0.01 -0.01 -0.01 0.14 0.00 0.01 0.04 8 7 0.00 -0.21 0.00 0.00 0.04 -0.01 0.04 -0.01 -0.02 9 1 0.22 -0.33 -0.04 0.01 -0.16 0.71 -0.09 0.02 0.17 10 1 -0.21 -0.33 0.05 -0.03 -0.15 -0.63 -0.08 0.09 0.61 11 1 0.06 0.08 0.01 0.01 -0.01 -0.15 -0.01 0.00 0.03 12 1 0.04 0.17 0.01 0.01 0.01 0.01 0.00 -0.01 0.33 13 8 0.02 -0.26 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.07 14 1 -0.15 -0.43 0.00 -0.01 -0.02 -0.01 -0.06 0.00 -0.05 15 1 -0.15 -0.42 0.01 0.00 -0.01 -0.01 0.04 0.01 -0.05 16 1 -0.04 0.17 0.00 -0.01 0.01 0.02 0.01 0.00 0.24 7 8 9 A A A Frequencies -- 404.5289 413.7575 415.8487 Red. masses -- 3.2104 1.4541 2.5862 Frc consts -- 0.3095 0.1467 0.2635 IR Inten -- 10.8029 352.9033 17.5702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.25 0.02 -0.02 0.06 0.06 -0.10 0.00 2 6 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.12 0.01 3 6 0.01 0.01 -0.20 0.00 -0.02 0.03 -0.06 -0.10 -0.03 4 6 0.01 -0.02 0.20 -0.01 0.03 -0.02 -0.05 0.12 0.02 5 6 0.00 -0.02 0.01 0.00 0.03 -0.04 0.00 0.15 0.01 6 6 -0.01 -0.01 -0.23 0.01 0.02 -0.05 0.04 0.13 0.00 7 1 -0.02 -0.02 -0.34 0.03 0.03 0.01 0.17 0.20 -0.04 8 7 0.01 0.03 -0.02 -0.06 -0.03 0.14 0.02 -0.15 -0.05 9 1 -0.05 -0.04 0.40 0.22 0.00 -0.60 0.22 -0.36 0.30 10 1 0.00 -0.02 -0.16 0.10 -0.15 -0.71 -0.33 -0.31 0.19 11 1 0.02 -0.03 0.31 -0.03 0.05 0.04 -0.17 0.19 0.02 12 1 0.02 0.02 -0.41 -0.03 -0.03 0.02 -0.19 -0.17 -0.05 13 8 0.00 -0.01 -0.02 0.01 0.02 -0.01 -0.01 0.08 0.00 14 1 -0.01 0.10 0.04 0.02 0.04 0.00 0.09 0.21 0.01 15 1 -0.02 -0.15 0.05 0.03 0.03 -0.01 0.09 0.19 0.00 16 1 -0.03 0.02 0.43 0.05 -0.03 0.09 0.19 -0.17 0.01 10 11 12 A A A Frequencies -- 458.4231 510.9752 642.1747 Red. masses -- 6.1815 3.0520 6.2209 Frc consts -- 0.7654 0.4695 1.5115 IR Inten -- 2.1658 25.4307 3.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.01 0.00 0.00 0.00 -0.28 -0.18 0.00 2 6 -0.21 0.00 0.01 0.00 0.00 0.04 0.00 -0.09 0.00 3 6 0.00 -0.09 -0.01 0.00 0.00 0.01 0.29 -0.17 0.00 4 6 0.06 -0.11 0.01 0.00 -0.01 -0.09 0.28 0.18 0.00 5 6 0.26 0.00 0.00 0.00 0.00 0.40 0.00 0.09 0.00 6 6 0.05 0.11 0.00 0.00 0.01 -0.09 -0.28 0.17 0.00 7 1 -0.09 0.02 0.01 0.00 0.01 -0.38 -0.21 0.21 0.00 8 7 0.30 0.00 0.02 -0.02 0.00 -0.08 0.00 0.09 0.00 9 1 0.34 0.02 -0.13 0.06 0.00 -0.25 -0.10 0.14 0.00 10 1 0.34 -0.01 -0.14 0.06 0.01 -0.22 0.09 0.14 0.00 11 1 -0.09 -0.02 0.01 0.00 -0.01 -0.38 0.22 0.21 0.00 12 1 0.16 0.00 -0.02 0.00 0.00 -0.47 0.20 -0.23 0.01 13 8 -0.39 -0.01 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 14 1 -0.36 0.03 0.00 0.03 -0.01 -0.02 -0.10 -0.20 -0.01 15 1 -0.36 0.03 0.00 -0.02 0.01 -0.02 -0.10 -0.20 0.01 16 1 0.16 -0.01 -0.01 0.00 0.00 -0.43 -0.21 -0.23 -0.01 13 14 15 A A A Frequencies -- 711.4866 753.0566 755.5771 Red. masses -- 4.6329 1.3470 1.3711 Frc consts -- 1.3818 0.4501 0.4612 IR Inten -- 92.8408 39.7147 206.4005 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 0.00 0.00 0.00 -0.03 0.06 -0.02 0.01 2 6 0.14 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 0.14 0.10 0.01 0.00 -0.01 0.11 0.03 -0.01 -0.02 4 6 0.15 0.12 0.01 0.00 0.00 0.09 0.02 0.01 -0.01 5 6 -0.11 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.01 6 6 0.13 -0.11 0.01 0.01 0.00 0.02 0.06 -0.03 0.00 7 1 0.27 -0.02 -0.06 0.01 0.00 -0.13 0.11 0.00 -0.03 8 7 -0.19 0.00 -0.01 0.00 0.00 0.02 -0.06 0.00 0.00 9 1 -0.21 -0.01 0.05 -0.02 0.01 -0.03 -0.05 -0.02 0.03 10 1 -0.19 0.02 0.06 -0.01 0.01 0.08 -0.07 -0.01 0.00 11 1 0.31 0.03 -0.07 0.00 0.00 -0.64 0.05 0.00 0.08 12 1 0.16 0.11 -0.03 0.00 -0.01 -0.69 0.00 -0.03 0.12 13 8 -0.31 -0.09 0.00 0.00 0.02 -0.01 -0.02 0.11 0.00 14 1 0.05 0.44 0.06 -0.13 -0.08 0.01 -0.43 -0.51 -0.07 15 1 0.05 0.44 -0.07 0.00 -0.08 0.04 -0.44 -0.50 0.08 16 1 0.10 -0.05 -0.01 0.01 -0.01 0.17 0.10 -0.05 -0.06 16 17 18 A A A Frequencies -- 770.2610 843.2969 852.1101 Red. masses -- 1.3141 1.1160 4.7957 Frc consts -- 0.4594 0.4676 2.0516 IR Inten -- 37.2387 5.1760 3.9442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.00 0.00 0.03 0.13 0.25 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.17 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.14 -0.24 -0.01 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.05 -0.21 0.01 5 6 0.00 0.00 -0.06 0.00 0.00 -0.05 -0.04 0.00 0.00 6 6 -0.01 0.00 0.10 0.00 0.00 0.02 0.03 0.21 0.00 7 1 -0.01 0.00 -0.72 0.00 0.00 0.11 -0.03 0.19 0.02 8 7 0.01 0.00 0.02 0.00 0.00 0.00 -0.23 0.00 -0.01 9 1 0.01 -0.01 0.07 -0.01 0.00 0.03 -0.27 0.00 0.05 10 1 0.00 -0.02 -0.04 -0.01 -0.01 0.00 -0.26 0.00 0.05 11 1 -0.01 0.00 -0.19 0.00 0.00 0.60 0.00 -0.19 -0.03 12 1 0.00 0.00 0.25 0.01 0.00 -0.62 0.43 -0.08 0.03 13 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 14 1 -0.02 0.00 0.01 -0.04 -0.01 0.02 0.15 0.12 0.01 15 1 0.07 0.06 0.00 0.04 0.01 0.02 0.15 0.11 -0.01 16 1 -0.01 0.01 -0.58 0.00 0.00 -0.48 0.41 0.10 0.00 19 20 21 A A A Frequencies -- 868.8155 1020.7846 1069.0320 Red. masses -- 1.2138 4.0251 1.1781 Frc consts -- 0.5398 2.4711 0.7933 IR Inten -- 1.5754 4.2213 4.5264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.03 0.19 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.21 -0.01 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.03 0.03 -0.18 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.07 0.28 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.08 0.07 -0.27 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.67 -0.18 -0.43 -0.01 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 0.01 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 10 1 0.01 0.01 0.03 0.04 0.02 0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.40 -0.16 0.42 -0.01 0.01 0.00 -0.01 12 1 -0.01 0.00 0.13 -0.20 -0.31 0.00 0.00 0.00 0.09 13 8 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 -0.08 14 1 -0.01 -0.01 0.00 0.09 0.05 0.00 -0.66 -0.11 0.18 15 1 0.01 0.01 0.00 0.08 0.05 0.00 0.67 0.11 0.18 16 1 0.00 0.00 -0.60 -0.20 0.32 0.00 0.00 0.00 0.06 22 23 24 A A A Frequencies -- 1089.0113 1124.1596 1179.0638 Red. masses -- 1.4140 2.5129 1.1625 Frc consts -- 0.9880 1.8710 0.9521 IR Inten -- 0.3776 6.7028 14.1897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.02 0.12 0.00 -0.04 -0.03 0.00 2 6 0.01 0.03 0.00 0.29 0.01 0.00 -0.01 0.02 0.00 3 6 0.05 -0.03 0.00 0.02 -0.13 0.00 0.04 -0.02 0.00 4 6 -0.03 -0.07 0.00 -0.06 -0.04 0.00 -0.05 0.00 0.00 5 6 0.00 0.09 0.00 0.01 0.00 0.00 0.00 0.02 0.00 6 6 0.02 -0.07 0.00 -0.05 0.05 0.00 0.06 0.00 0.00 7 1 0.04 -0.07 0.01 -0.26 -0.06 -0.01 0.47 0.23 0.00 8 7 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 9 1 0.58 -0.20 -0.11 -0.08 0.03 0.01 -0.24 0.07 0.05 10 1 -0.58 -0.21 0.11 0.05 0.02 -0.02 0.24 0.08 -0.05 11 1 -0.06 -0.06 -0.01 -0.32 0.10 0.00 -0.41 0.20 0.00 12 1 0.25 0.08 0.00 -0.41 -0.41 0.00 0.39 0.18 0.00 13 8 0.00 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 -0.13 -0.04 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 16 1 -0.30 0.13 0.00 -0.40 0.39 0.00 -0.40 0.18 0.00 25 26 27 A A A Frequencies -- 1226.9848 1359.7900 1388.0347 Red. masses -- 1.1429 1.2889 2.8718 Frc consts -- 1.0138 1.4041 3.2599 IR Inten -- 18.0190 0.3069 45.8947 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.06 0.02 0.00 -0.06 -0.09 0.00 2 6 0.04 0.00 0.00 0.00 0.10 0.00 -0.06 0.00 0.00 3 6 0.04 0.01 0.00 0.06 0.01 0.00 -0.06 0.09 0.00 4 6 -0.06 0.02 0.00 0.02 -0.04 0.00 0.12 -0.05 0.00 5 6 0.01 0.00 0.00 -0.01 -0.06 0.00 0.28 0.00 0.00 6 6 -0.05 -0.03 0.00 -0.02 -0.04 0.00 0.11 0.05 0.00 7 1 -0.44 -0.25 -0.01 0.45 0.23 0.00 -0.33 -0.22 0.00 8 7 0.00 0.00 0.00 0.00 0.02 0.00 -0.17 0.00 0.00 9 1 -0.02 0.01 0.01 0.12 -0.04 -0.02 -0.31 0.06 0.02 10 1 -0.01 -0.01 0.01 -0.10 -0.04 0.02 -0.34 -0.07 0.02 11 1 -0.50 0.26 -0.01 -0.40 0.19 0.00 -0.40 0.25 0.00 12 1 0.41 0.22 0.00 -0.41 -0.27 0.00 -0.36 -0.07 0.00 13 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 14 1 -0.02 -0.01 0.00 0.00 0.03 0.02 0.02 0.00 0.00 15 1 -0.02 -0.01 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 16 1 0.39 -0.22 0.00 0.42 -0.27 0.00 -0.31 0.04 0.00 28 29 30 A A A Frequencies -- 1482.8353 1513.6773 1561.1348 Red. masses -- 3.9007 5.2509 2.8249 Frc consts -- 5.0534 7.0885 4.0564 IR Inten -- 1.6340 0.0959 120.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 0.28 -0.05 0.00 0.18 -0.12 0.00 2 6 0.00 0.27 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 3 6 0.00 -0.10 0.00 -0.29 -0.06 0.00 0.18 0.13 0.00 4 6 -0.01 -0.12 0.00 0.32 -0.08 0.00 0.00 -0.09 0.00 5 6 0.01 0.36 0.00 0.00 0.05 0.00 -0.18 0.02 0.00 6 6 0.02 -0.13 0.00 -0.31 -0.08 0.00 -0.01 0.07 0.00 7 1 -0.19 -0.28 0.00 0.34 0.31 0.00 -0.37 -0.12 0.00 8 7 0.00 -0.09 0.00 0.00 0.03 0.00 0.07 0.00 0.00 9 1 -0.39 0.11 0.08 0.07 -0.01 0.00 0.13 -0.03 -0.01 10 1 0.36 0.11 -0.08 -0.07 0.00 0.00 0.16 0.04 -0.01 11 1 0.24 -0.28 0.00 -0.33 0.30 0.00 -0.38 0.10 0.00 12 1 -0.14 -0.21 0.00 0.20 0.25 0.00 -0.46 -0.23 0.00 13 8 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.04 0.08 0.06 0.01 -0.01 -0.01 0.03 0.02 -0.01 15 1 -0.04 0.07 -0.06 0.00 -0.01 0.01 0.03 0.02 0.01 16 1 0.18 -0.23 0.00 -0.17 0.24 0.00 -0.42 0.21 0.00 31 32 33 A A A Frequencies -- 1666.1893 1675.2738 1716.2970 Red. masses -- 2.7445 2.9352 1.4451 Frc consts -- 4.4891 4.8536 2.5080 IR Inten -- 51.3079 38.1455 37.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.00 0.15 -0.04 0.00 -0.02 0.06 0.00 2 6 -0.01 0.22 0.00 -0.05 0.02 0.00 0.00 -0.13 0.00 3 6 -0.07 -0.13 0.00 0.14 0.02 0.00 0.02 0.06 0.00 4 6 -0.02 0.09 0.00 -0.20 0.07 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.18 0.00 0.20 -0.01 0.01 0.01 0.07 0.00 6 6 0.07 0.11 0.00 -0.20 -0.06 0.00 -0.03 -0.04 0.00 7 1 -0.19 -0.03 0.00 0.24 0.20 0.00 0.07 0.01 0.00 8 7 0.00 0.03 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 9 1 0.16 -0.06 -0.02 -0.44 0.27 -0.06 0.08 -0.08 0.04 10 1 -0.06 0.00 0.03 -0.45 -0.28 -0.06 0.15 0.10 0.02 11 1 0.11 0.03 0.00 0.27 -0.19 0.00 -0.06 0.00 0.00 12 1 0.14 -0.03 0.00 -0.07 -0.11 0.00 -0.06 0.03 0.00 13 8 0.05 -0.04 0.00 0.00 -0.01 0.00 0.06 -0.02 0.00 14 1 -0.41 0.27 0.35 -0.07 0.06 0.06 -0.47 0.28 0.39 15 1 -0.40 0.27 -0.35 -0.07 0.06 -0.06 -0.48 0.27 -0.39 16 1 -0.15 -0.04 0.00 -0.09 0.11 0.00 0.05 0.04 0.00 34 35 36 A A A Frequencies -- 1719.8121 3234.6652 3243.6684 Red. masses -- 1.4456 1.0909 1.0914 Frc consts -- 2.5192 6.7253 6.7657 IR Inten -- 273.6583 1.2191 0.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 4 6 -0.06 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 5 6 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 7 1 0.04 0.05 0.00 0.03 -0.06 0.00 -0.48 0.83 0.00 8 7 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.53 -0.40 0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 0.41 0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 -0.05 0.00 0.24 0.44 0.00 0.02 0.03 0.00 12 1 -0.02 -0.03 0.00 0.43 -0.74 0.00 0.03 -0.05 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.02 0.00 0.02 0.03 0.00 -0.14 -0.24 0.00 37 38 39 A A A Frequencies -- 3248.1712 3264.1846 3566.0306 Red. masses -- 1.0968 1.0968 1.0421 Frc consts -- 6.8179 6.8853 7.8081 IR Inten -- 0.8028 3.9176 308.7094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.07 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 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.07 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 -0.02 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.14 -0.24 0.00 0.00 0.00 0.00 8 7 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 0.01 0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 11 1 0.42 0.75 0.00 0.01 0.02 0.00 0.00 0.00 0.00 12 1 -0.25 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.26 0.59 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.27 -0.59 16 1 0.01 0.01 0.00 -0.48 -0.83 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3611.7954 3662.3428 3728.2361 Red. masses -- 1.0478 1.0893 1.1024 Frc consts -- 8.0531 8.6081 9.0281 IR Inten -- 120.8902 334.0090 51.2529 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.09 0.00 9 1 0.33 0.60 0.15 0.00 0.00 0.00 -0.34 -0.60 -0.16 10 1 0.34 -0.60 0.15 0.00 0.00 0.00 0.35 -0.59 0.16 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 14 1 -0.01 0.01 -0.02 -0.28 0.28 -0.58 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 0.28 -0.30 -0.58 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 110.06059 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 335.158809 1264.420233 1589.494290 X 0.999965 -0.007714 0.003282 Y 0.007714 0.999970 0.000130 Z -0.003283 -0.000105 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25843 0.06850 0.05449 Rotational constants (GHZ): 5.38473 1.42733 1.13542 Zero-point vibrational energy 349444.1 (Joules/Mol) 83.51915 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.78 248.63 412.38 454.04 541.62 (Kelvin) 557.75 582.03 595.30 598.31 659.57 735.18 923.95 1023.67 1083.48 1087.11 1108.23 1213.31 1225.99 1250.03 1468.68 1538.10 1566.84 1617.41 1696.41 1765.36 1956.43 1997.07 2133.47 2177.84 2246.12 2397.27 2410.34 2469.37 2474.42 4653.96 4666.91 4673.39 4696.43 5130.72 5196.56 5269.29 5364.09 Zero-point correction= 0.133096 (Hartree/Particle) Thermal correction to Energy= 0.140964 Thermal correction to Enthalpy= 0.141908 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= -361.852536 Sum of electronic and thermal Energies= -361.844668 Sum of electronic and thermal Enthalpies= -361.843724 Sum of electronic and thermal Free Energies= -361.883989 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.456 30.840 84.744 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.004 Rotational 0.889 2.981 28.001 Vibrational 86.679 24.878 16.740 Vibration 1 0.612 1.921 2.918 Vibration 2 0.626 1.876 2.405 Vibration 3 0.684 1.699 1.494 Vibration 4 0.703 1.644 1.333 Vibration 5 0.747 1.520 1.053 Vibration 6 0.756 1.497 1.009 Vibration 7 0.770 1.460 0.946 Vibration 8 0.777 1.440 0.913 Vibration 9 0.779 1.436 0.906 Vibration 10 0.816 1.342 0.771 Vibration 11 0.866 1.226 0.631 Q Log10(Q) Ln(Q) Total Bot 0.176745D-46 -46.752653 -107.651962 Total V=0 0.293250D+15 14.467238 33.312045 Vib (Bot) 0.132555D-59 -59.877603 -137.873276 Vib (Bot) 1 0.154478D+01 0.188866 0.434880 Vib (Bot) 2 0.116510D+01 0.066365 0.152810 Vib (Bot) 3 0.668434D+00 -0.174941 -0.402818 Vib (Bot) 4 0.597253D+00 -0.223842 -0.515415 Vib (Bot) 5 0.481488D+00 -0.317415 -0.730875 Vib (Bot) 6 0.463890D+00 -0.333585 -0.768107 Vib (Bot) 7 0.439137D+00 -0.357400 -0.822944 Vib (Bot) 8 0.426394D+00 -0.370189 -0.852393 Vib (Bot) 9 0.423579D+00 -0.373065 -0.859015 Vib (Bot) 10 0.371512D+00 -0.430027 -0.990174 Vib (Bot) 11 0.318500D+00 -0.496891 -1.144134 Vib (V=0) 0.219932D+02 1.342288 3.090732 Vib (V=0) 1 0.212368D+01 0.327089 0.753150 Vib (V=0) 2 0.176786D+01 0.247448 0.569769 Vib (V=0) 3 0.133475D+01 0.125399 0.288742 Vib (V=0) 4 0.127892D+01 0.106842 0.246013 Vib (V=0) 5 0.119414D+01 0.077055 0.177426 Vib (V=0) 6 0.118205D+01 0.072636 0.167251 Vib (V=0) 7 0.116546D+01 0.066499 0.153119 Vib (V=0) 8 0.115712D+01 0.063380 0.145937 Vib (V=0) 9 0.115530D+01 0.062695 0.144361 Vib (V=0) 10 0.112291D+01 0.050346 0.115927 Vib (V=0) 11 0.109283D+01 0.038551 0.088767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453840D+08 7.656903 17.630671 Rotational 0.293797D+06 5.468047 12.590643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003762 0.000142291 -0.000000458 2 6 -0.000082440 -0.000028298 0.000034071 3 6 0.000024723 -0.000071648 -0.000008601 4 6 -0.000019605 0.000022665 0.000071910 5 6 -0.000001692 0.000001903 -0.000017430 6 6 -0.000035872 -0.000131546 -0.000019069 7 1 0.000001079 0.000048934 0.000008296 8 7 0.000015292 0.000013000 -0.000004632 9 1 0.000024314 -0.000009148 -0.000001322 10 1 0.000014180 0.000004371 -0.000024727 11 1 -0.000007806 0.000002873 -0.000006948 12 1 0.000005038 0.000038316 0.000013949 13 8 0.000069542 -0.000006017 0.000012478 14 1 -0.000009762 -0.000033553 -0.000015760 15 1 0.000010996 0.000047840 -0.000024768 16 1 -0.000004224 -0.000041983 -0.000016988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142291 RMS 0.000040302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075568 RMS 0.000020550 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 --- 0.00156 0.00449 0.00715 0.00728 0.01286 Eigenvalues --- 0.01397 0.01435 0.01826 0.01907 0.02583 Eigenvalues --- 0.02747 0.02934 0.03014 0.11302 0.11696 Eigenvalues --- 0.12176 0.12502 0.12746 0.12799 0.13251 Eigenvalues --- 0.14560 0.15377 0.16303 0.20183 0.20975 Eigenvalues --- 0.22354 0.28064 0.36845 0.36885 0.37134 Eigenvalues --- 0.37227 0.37505 0.39853 0.42639 0.46880 Eigenvalues --- 0.47122 0.47754 0.48294 0.48707 0.49278 Eigenvalues --- 0.51908 0.53747 Angle between quadratic step and forces= 62.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056212 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 0.00002 0.00000 0.00005 0.00005 2.61233 R2 2.62875 0.00000 0.00000 0.00001 0.00001 2.62877 R3 2.05174 0.00001 0.00000 0.00002 0.00002 2.05176 R4 2.61542 0.00002 0.00000 0.00008 0.00008 2.61550 R5 2.82621 -0.00008 0.00000 -0.00041 -0.00041 2.82580 R6 2.62995 -0.00002 0.00000 -0.00006 -0.00006 2.62989 R7 2.05507 0.00001 0.00000 0.00004 0.00004 2.05511 R8 2.66917 0.00006 0.00000 0.00014 0.00014 2.66931 R9 2.05405 -0.00001 0.00000 -0.00003 -0.00003 2.05402 R10 2.66917 0.00003 0.00000 0.00006 0.00006 2.66923 R11 2.58528 0.00006 0.00000 0.00006 0.00006 2.58534 R12 2.05406 -0.00001 0.00000 -0.00001 -0.00001 2.05405 R13 1.91219 0.00002 0.00000 0.00004 0.00004 1.91222 R14 1.91228 0.00002 0.00000 0.00004 0.00004 1.91233 R15 1.86497 -0.00003 0.00000 -0.00007 -0.00007 1.86490 R16 1.86494 -0.00005 0.00000 -0.00012 -0.00012 1.86482 A1 2.03607 0.00000 0.00000 0.00003 0.00003 2.03610 A2 2.12554 0.00001 0.00000 0.00011 0.00011 2.12564 A3 2.12147 -0.00001 0.00000 -0.00010 -0.00010 2.12137 A4 2.19150 0.00000 0.00000 -0.00005 -0.00005 2.19144 A5 2.01319 0.00000 0.00000 0.00007 0.00007 2.01325 A6 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 A7 2.03574 0.00000 0.00000 0.00006 0.00006 2.03581 A8 2.14348 0.00000 0.00000 -0.00003 -0.00003 2.14345 A9 2.10388 0.00000 0.00000 -0.00004 -0.00004 2.10384 A10 2.11353 0.00001 0.00000 0.00001 0.00001 2.11354 A11 2.07779 0.00000 0.00000 0.00004 0.00004 2.07783 A12 2.09182 0.00000 0.00000 -0.00004 -0.00004 2.09178 A13 2.07489 -0.00002 0.00000 -0.00005 -0.00005 2.07484 A14 2.10248 0.00001 0.00000 0.00001 0.00001 2.10249 A15 2.10364 0.00001 0.00000 0.00007 0.00007 2.10371 A16 2.11433 0.00001 0.00000 0.00005 0.00005 2.11438 A17 2.07814 -0.00001 0.00000 -0.00002 -0.00002 2.07812 A18 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A19 2.07152 0.00001 0.00000 0.00018 0.00018 2.07171 A20 2.07017 0.00001 0.00000 0.00016 0.00016 2.07033 A21 1.99559 -0.00002 0.00000 -0.00001 -0.00001 1.99558 A22 1.97391 0.00002 0.00000 0.00035 0.00035 1.97426 A23 1.97576 0.00000 0.00000 0.00007 0.00007 1.97582 A24 1.90901 -0.00001 0.00000 0.00001 0.00001 1.90902 D1 -0.01783 0.00002 0.00000 0.00204 0.00204 -0.01579 D2 3.14027 0.00001 0.00000 0.00037 0.00037 3.14064 D3 3.13906 -0.00001 0.00000 -0.00076 -0.00076 3.13830 D4 0.01398 -0.00002 0.00000 -0.00242 -0.00242 0.01155 D5 0.01959 -0.00003 0.00000 -0.00232 -0.00232 0.01727 D6 -3.13489 0.00001 0.00000 0.00058 0.00058 -3.13432 D7 -3.13726 0.00000 0.00000 0.00047 0.00047 -3.13679 D8 -0.00856 0.00004 0.00000 0.00337 0.00337 -0.00519 D9 0.01662 0.00000 0.00000 -0.00108 -0.00108 0.01553 D10 -3.13846 -0.00002 0.00000 -0.00185 -0.00185 -3.14031 D11 3.14113 0.00001 0.00000 0.00064 0.00064 -3.14141 D12 -0.01394 -0.00002 0.00000 -0.00013 -0.00013 -0.01407 D13 -2.04671 0.00001 0.00000 0.00203 0.00203 -2.04468 D14 2.05275 0.00000 0.00000 0.00167 0.00167 2.05442 D15 1.11025 0.00000 0.00000 0.00048 0.00048 1.11073 D16 -1.07348 0.00000 0.00000 0.00012 0.00012 -1.07335 D17 -0.01713 -0.00001 0.00000 0.00039 0.00039 -0.01674 D18 3.13435 -0.00001 0.00000 -0.00040 -0.00040 3.13395 D19 3.13762 0.00001 0.00000 0.00114 0.00114 3.13876 D20 0.00592 0.00001 0.00000 0.00035 0.00035 0.00627 D21 0.01998 0.00000 0.00000 -0.00076 -0.00076 0.01922 D22 3.09116 -0.00001 0.00000 -0.00037 -0.00037 3.09079 D23 -3.13158 0.00000 0.00000 0.00003 0.00003 -3.13155 D24 -0.06040 0.00000 0.00000 0.00042 0.00042 -0.05997 D25 -0.02127 0.00002 0.00000 0.00177 0.00177 -0.01950 D26 3.13331 -0.00002 0.00000 -0.00115 -0.00115 3.13216 D27 -3.09240 0.00003 0.00000 0.00138 0.00138 -3.09102 D28 0.06218 -0.00001 0.00000 -0.00154 -0.00154 0.06064 D29 0.32991 0.00000 0.00000 0.00045 0.00045 0.33036 D30 2.88646 0.00001 0.00000 0.00105 0.00105 2.88750 D31 -2.88325 0.00000 0.00000 0.00084 0.00084 -2.88241 D32 -0.32671 0.00001 0.00000 0.00144 0.00144 -0.32527 Item Value Threshold Converged? 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D. BERNAL Job cpu time: 0 days 0 hours 43 minutes 41.4 seconds. File lengths (MBytes): RWF= 2433 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 21:01:35 2018.