Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634774/Gau-144858.inp" -scrdir="/scratch/webmo-5066/634774/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144859. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(CalcFC) Geom=Connectivity ----------------------------------------------------- 1/10=4,18=10,26=3,38=1,44=3,57=2,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,26=3,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,26=3,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ---------------------------- CH3O2N TS? Chase Insertion 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.43029 B2 1.01886 B3 1.09644 B4 1.19007 B5 1.10474 B6 2.52898 A1 114.51256 A2 121.0005 A3 124.17214 A4 110.76873 A5 30.65328 D1 148.42008 D2 157.5944 D3 -24.63468 D4 138.28136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.430289 3 1 0 0.927029 0.000000 1.853006 4 1 0 -0.800651 0.492177 1.995007 5 8 0 -0.910282 -0.375295 -0.668441 6 1 0 0.938937 0.430567 -0.391737 7 8 0 -0.962419 -0.858046 2.175599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430289 0.000000 3 H 2.071959 1.018858 0.000000 4 H 2.205297 1.096443 1.802021 0.000000 5 O 1.190073 2.318217 3.142333 2.803299 0.000000 6 H 1.104739 2.094462 2.285695 2.954067 2.036072 7 O 2.528977 1.489289 2.100077 1.371818 2.885192 6 7 6 H 0.000000 7 O 3.444836 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1327776 5.9539660 4.7644874 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9465055471 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.91D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.041860275 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12589868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246012. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 18 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 1.59D-01 1.31D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 7.64D-02 1.20D-01. 18 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.38D-03 8.70D-03. 18 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.37D-05 1.03D-03. 18 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.54D-07 7.20D-05. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.58D-10 2.62D-06. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 3.68D-13 1.50D-07. 1 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 7.24D-16 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 117 with 18 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. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16081 -19.12463 -14.44654 -10.32287 -1.11238 Alpha occ. eigenvalues -- -1.05472 -0.85480 -0.65451 -0.60168 -0.56041 Alpha occ. eigenvalues -- -0.48912 -0.45480 -0.40683 -0.32233 -0.27847 Alpha occ. eigenvalues -- -0.26382 Alpha virt. eigenvalues -- -0.07487 -0.02385 0.00838 0.01543 0.04006 Alpha virt. eigenvalues -- 0.05216 0.08068 0.09165 0.11888 0.13434 Alpha virt. eigenvalues -- 0.14095 0.17747 0.19430 0.20181 0.22268 Alpha virt. eigenvalues -- 0.23437 0.24553 0.24941 0.26436 0.27171 Alpha virt. eigenvalues -- 0.28770 0.35854 0.39642 0.45498 0.48470 Alpha virt. eigenvalues -- 0.49599 0.54786 0.58275 0.60292 0.62900 Alpha virt. eigenvalues -- 0.65904 0.72283 0.77396 0.78362 0.83739 Alpha virt. eigenvalues -- 0.91148 0.96820 1.01598 1.05094 1.07130 Alpha virt. eigenvalues -- 1.07895 1.09802 1.11866 1.15718 1.18557 Alpha virt. eigenvalues -- 1.26342 1.31334 1.32558 1.42748 1.49292 Alpha virt. eigenvalues -- 1.50340 1.53780 1.57267 1.61088 1.63822 Alpha virt. eigenvalues -- 1.68665 1.70143 1.77163 1.85439 1.86152 Alpha virt. eigenvalues -- 1.98728 2.03815 2.05213 2.20154 2.25428 Alpha virt. eigenvalues -- 2.34722 2.39529 2.47540 2.49524 2.51608 Alpha virt. eigenvalues -- 2.60912 2.69757 2.76150 2.85542 2.96363 Alpha virt. eigenvalues -- 3.22848 3.25955 3.31954 3.33494 3.45064 Alpha virt. eigenvalues -- 3.66691 3.88635 3.97966 4.56767 4.79449 Alpha virt. eigenvalues -- 4.90076 4.92174 4.94724 4.98581 4.99704 Alpha virt. eigenvalues -- 5.09857 5.15512 5.19558 5.41973 5.78246 Alpha virt. eigenvalues -- 6.01782 6.75865 6.77243 6.79600 6.81979 Alpha virt. eigenvalues -- 6.96924 6.98416 7.05052 7.16599 7.18929 Alpha virt. eigenvalues -- 7.29531 24.01031 35.47223 49.91797 49.94361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826336 0.000125 -0.004684 0.021743 0.452892 0.428878 2 N 0.000125 7.274343 0.204407 0.119192 -0.115978 -0.095523 3 H -0.004684 0.204407 0.534026 0.013849 0.003100 0.008354 4 H 0.021743 0.119192 0.013849 0.361977 0.007412 0.001510 5 O 0.452892 -0.115978 0.003100 0.007412 8.025995 -0.051311 6 H 0.428878 -0.095523 0.008354 0.001510 -0.051311 0.592625 7 O -0.004278 -0.143172 -0.017635 0.125959 0.009664 0.005652 7 1 C -0.004278 2 N -0.143172 3 H -0.017635 4 H 0.125959 5 O 0.009664 6 H 0.005652 7 O 8.444387 Mulliken charges: 1 1 C 0.278988 2 N -0.243395 3 H 0.258583 4 H 0.348360 5 O -0.331773 6 H 0.109815 7 O -0.420577 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.388803 2 N 0.363547 5 O -0.331773 7 O -0.420577 APT charges: 1 1 C 0.045030 2 N -0.402056 3 H 0.563242 4 H 0.511808 5 O -0.288577 6 H 0.246276 7 O -0.675723 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291306 2 N 0.672994 5 O -0.288577 7 O -0.675723 Electronic spatial extent (au): = 368.9763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0163 Y= 3.0957 Z= 0.1880 Tot= 5.0744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7989 YY= -25.1399 ZZ= -27.5417 XY= -3.1793 XZ= 3.3726 YZ= 4.8389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0279 YY= 0.6870 ZZ= -1.7149 XY= -3.1793 XZ= 3.3726 YZ= 4.8389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2481 YYY= 21.1447 ZZZ= -65.5209 XYY= 11.1317 XXY= 9.6889 XXZ= -18.4549 XZZ= 21.0508 YZZ= 18.8135 YYZ= -21.9611 XYZ= -4.8308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.5776 YYYY= -56.5382 ZZZZ= -332.0832 XXXY= -23.4993 XXXZ= 33.4671 YYYX= -22.4963 YYYZ= 31.3522 ZZZX= 49.5853 ZZZY= 54.2362 XXYY= -24.7605 XXZZ= -65.8830 YYZZ= -65.0257 XXYZ= 12.4389 YYXZ= 10.3162 ZZXY= -16.7137 N-N= 1.179465055471D+02 E-N=-8.122407539035D+02 KE= 2.442335523868D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.114 12.190 38.619 -2.426 -6.041 61.047 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006685 0.000005398 0.000010511 2 7 0.000034257 0.000032033 -0.000051965 3 1 -0.000005722 -0.000003417 -0.000008010 4 1 0.000005974 -0.000046447 0.000005607 5 8 0.000008469 -0.000006012 0.000009879 6 1 -0.000004699 0.000007793 0.000001730 7 8 -0.000044965 0.000010653 0.000032248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051965 RMS 0.000022766 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000054( 1) 3 H 2 -0.000009( 2) 1 -0.000009( 7) 4 H 2 -0.000022( 3) 1 0.000041( 8) 3 0.000065( 12) 0 5 O 1 -0.000010( 4) 2 -0.000011( 9) 3 -0.000016( 13) 0 6 H 1 -0.000002( 5) 2 -0.000003( 10) 3 -0.000018( 14) 0 7 O 1 0.000041( 6) 2 0.000030( 11) 3 0.000092( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000092284 RMS 0.000037831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1055 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473341 0.307835 -0.779370 2 7 0 0.476018 0.308103 0.647304 3 1 0 1.400835 0.306567 1.072919 4 1 0 -0.356869 0.763305 1.237743 5 8 0 -0.437102 -0.067273 -1.449047 6 1 0 1.411775 0.739902 -1.171158 7 8 0 -0.489490 -0.547444 1.395266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.426677 0.000000 3 H 2.071526 1.018055 0.000000 4 H 2.228328 1.117822 1.823540 0.000000 5 O 1.190832 2.317194 3.142942 2.813385 0.000000 6 H 1.104915 2.090191 2.285560 2.988553 2.036443 7 O 2.527369 1.491179 2.099184 1.326826 2.885035 6 7 6 H 0.000000 7 O 3.443633 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1617231 5.9566399 4.7645971 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9808962369 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.13D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.893386 0.583025 -1.473487 Rot= 1.000000 -0.000311 0.000154 -0.000616 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.042347176 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12993004D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025366 -0.000501387 0.001963174 2 7 0.006151130 -0.000344622 -0.005743235 3 1 0.000098079 -0.000296355 0.000029207 4 1 -0.005255077 -0.006078162 0.004108432 5 8 -0.000310377 -0.000114596 -0.000452270 6 1 -0.000073205 0.000223197 0.000152835 7 8 -0.000635915 0.007111925 -0.000058143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111925 RMS 0.003146905 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.001606( 1) 3 H 2 0.000101( 2) 1 -0.000027( 7) 4 H 2 0.003225( 3) 1 0.005916( 8) 3 0.014084( 12) 0 5 O 1 0.000528( 4) 2 0.000424( 9) 3 0.000023( 13) 0 6 H 1 -0.000029( 5) 2 -0.000318( 10) 3 -0.000456( 14) 0 7 O 1 -0.002221( 6) 2 -0.017365( 11) 3 0.013966( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017364744 RMS 0.007064564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.75D-04 Err= 5.41D-04 PEZero: N= 3 I= 2 D= 2.75D-04 Err= 3.60D-04 PEZero: N= 3 I= 1 D= 5.49D-04 Err= 3.14D-08 Maximum DWI energy std dev = 0.000003180 at pt 57 Maximum DWI gradient std dev = 0.024246955 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10545 NET REACTION COORDINATE UP TO THIS POINT = 0.10545 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473361 0.307588 -0.778394 2 7 0 0.478531 0.307960 0.644944 3 1 0 1.401365 0.304755 1.073090 4 1 0 -0.387069 0.727042 1.261484 5 8 0 -0.437224 -0.067321 -1.449225 6 1 0 1.411310 0.741217 -1.170217 7 8 0 -0.489685 -0.544771 1.395212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423347 0.000000 3 H 2.071037 1.017321 0.000000 4 H 2.253305 1.142372 1.847245 0.000000 5 O 1.191526 2.316243 3.143393 2.825150 0.000000 6 H 1.105128 2.086288 2.285394 3.024490 2.036825 7 O 2.525577 1.492479 2.097982 1.282934 2.884706 6 7 6 H 0.000000 7 O 3.442234 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1930257 5.9591714 4.7649091 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0182146829 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.31D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000808 -0.001144 0.000673 Rot= 1.000000 -0.000310 0.000155 -0.000616 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.043906756 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13146620D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027894 -0.001116548 0.004045507 2 7 0.012665595 -0.001351202 -0.011702958 3 1 0.000228485 -0.000682754 0.000054524 4 1 -0.011504656 -0.012807667 0.008977640 5 8 -0.000653776 -0.000241135 -0.000999519 6 1 -0.000147711 0.000466035 0.000317932 7 8 -0.000615832 0.015733272 -0.000693126 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733272 RMS 0.006706603 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.002671( 1) 3 H 2 0.000231( 2) 1 -0.000087( 7) 4 H 2 0.007276( 3) 1 0.012643( 8) 3 0.030078( 12) 0 5 O 1 0.001138( 4) 2 0.000980( 9) 3 0.000049( 13) 0 6 H 1 -0.000057( 5) 2 -0.000665( 10) 3 -0.000947( 14) 0 7 O 1 -0.005700( 6) 2 -0.039467( 11) 3 0.029613( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039466775 RMS 0.015481855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 7.57D-06 Maximum DWI energy std dev = 0.000009856 at pt 35 Maximum DWI gradient std dev = 0.017322807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 0.21087 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473372 0.307328 -0.777484 2 7 0 0.480918 0.307657 0.642741 3 1 0 1.401960 0.302811 1.073194 4 1 0 -0.418210 0.691823 1.285845 5 8 0 -0.437338 -0.067363 -1.449400 6 1 0 1.410897 0.742478 -1.169351 7 8 0 -0.489720 -0.542007 1.395039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.420245 0.000000 3 H 2.070581 1.016676 0.000000 4 H 2.280370 1.170298 1.873384 0.000000 5 O 1.192165 2.315360 3.143808 2.838714 0.000000 6 H 1.105382 2.082692 2.285256 3.062056 2.037214 7 O 2.523643 1.493325 2.096605 1.240716 2.884244 6 7 6 H 0.000000 7 O 3.440689 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2240048 5.9614363 4.7652752 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0553772312 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000833 -0.001119 0.000689 Rot= 1.000000 -0.000305 0.000159 -0.000617 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.046669084 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12828999D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044010 -0.001809610 0.006164324 2 7 0.019217489 -0.002929882 -0.017606645 3 1 0.000366771 -0.001135732 0.000050719 4 1 -0.018404428 -0.020006718 0.014350740 5 8 -0.001012134 -0.000373385 -0.001597510 6 1 -0.000231394 0.000723670 0.000487424 7 8 0.000019687 0.025531658 -0.001849052 ------------------------------------------------------------------- Cartesian Forces: Max 0.025531658 RMS 0.010545465 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.003205( 1) 3 H 2 0.000355( 2) 1 -0.000204( 7) 4 H 2 0.011850( 3) 1 0.019936( 8) 3 0.047388( 12) 0 5 O 1 0.001789( 4) 2 0.001611( 9) 3 0.000076( 13) 0 6 H 1 -0.000087( 5) 2 -0.001019( 10) 3 -0.001472( 14) 0 7 O 1 -0.010261( 6) 2 -0.065408( 11) 3 0.046403( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.065408435 RMS 0.024952900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 7.86D-06 Maximum DWI energy std dev = 0.000007232 at pt 34 Maximum DWI gradient std dev = 0.010825744 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.31630 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473379 0.307063 -0.776610 2 7 0 0.483236 0.307250 0.640625 3 1 0 1.402595 0.300804 1.073245 4 1 0 -0.449972 0.657403 1.310616 5 8 0 -0.437447 -0.067403 -1.449575 6 1 0 1.410501 0.743717 -1.168527 7 8 0 -0.489661 -0.539196 1.394795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.417270 0.000000 3 H 2.070132 1.016082 0.000000 4 H 2.309076 1.200989 1.901450 0.000000 5 O 1.192774 2.314510 3.144193 2.853797 0.000000 6 H 1.105650 2.079267 2.285120 3.100800 2.037600 7 O 2.521627 1.493912 2.095144 1.200213 2.883705 6 7 6 H 0.000000 7 O 3.439055 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2529960 5.9634745 4.7655563 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0933927380 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000850 -0.001096 0.000699 Rot= 1.000000 -0.000301 0.000161 -0.000616 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.050692593 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12638564D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047757 -0.002539099 0.008169673 2 7 0.025448618 -0.005050122 -0.023122477 3 1 0.000531855 -0.001617984 0.000025627 4 1 -0.025613495 -0.026961616 0.019932819 5 8 -0.001347248 -0.000492961 -0.002192597 6 1 -0.000310751 0.000979215 0.000642604 7 8 0.001243264 0.035682568 -0.003455648 ------------------------------------------------------------------- Cartesian Forces: Max 0.035682568 RMS 0.014407741 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.003164( 1) 3 H 2 0.000495( 2) 1 -0.000380( 7) 4 H 2 0.016867( 3) 1 0.027183( 8) 3 0.064616( 12) 0 5 O 1 0.002418( 4) 2 0.002269( 9) 3 0.000107( 13) 0 6 H 1 -0.000110( 5) 2 -0.001347( 10) 3 -0.001990( 14) 0 7 O 1 -0.015553( 6) 2 -0.093021( 11) 3 0.062880( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.093021102 RMS 0.034712679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 8.59D-06 Maximum DWI energy std dev = 0.000002783 at pt 36 Maximum DWI gradient std dev = 0.007246414 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.42173 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473384 0.306792 -0.775763 2 7 0 0.485490 0.306752 0.638585 3 1 0 1.403275 0.298737 1.073247 4 1 0 -0.482292 0.623734 1.335752 5 8 0 -0.437552 -0.067441 -1.449748 6 1 0 1.410114 0.744940 -1.167735 7 8 0 -0.489515 -0.536346 1.394486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.414399 0.000000 3 H 2.069685 1.015541 0.000000 4 H 2.339287 1.234148 1.931293 0.000000 5 O 1.193362 2.313690 3.144556 2.870320 0.000000 6 H 1.105929 2.075989 2.284982 3.140596 2.037980 7 O 2.519531 1.494268 2.093612 1.161588 2.883095 6 7 6 H 0.000000 7 O 3.437333 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2797460 5.9653072 4.7657394 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1329789894 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000866 -0.001075 0.000708 Rot= 1.000000 -0.000297 0.000163 -0.000615 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.055935862 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.16462596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036339 -0.003257718 0.009970063 2 7 0.030882999 -0.007523777 -0.027853780 3 1 0.000709891 -0.002089568 -0.000019145 4 1 -0.032574059 -0.032924299 0.025276167 5 8 -0.001643436 -0.000590999 -0.002751052 6 1 -0.000384580 0.001213490 0.000777086 7 8 0.002972846 0.045172871 -0.005399338 ------------------------------------------------------------------- Cartesian Forces: Max 0.045172871 RMS 0.017963550 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.002597( 1) 3 H 2 0.000638( 2) 1 -0.000601( 7) 4 H 2 0.022026( 3) 1 0.033677( 8) 3 0.080111( 12) 0 5 O 1 0.002989( 4) 2 0.002915( 9) 3 0.000149( 13) 0 6 H 1 -0.000129( 5) 2 -0.001633( 10) 3 -0.002466( 14) 0 7 O 1 -0.021103( 6) 2 -0.119558( 11) 3 0.077336( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.119557828 RMS 0.043811005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 9.87D-06 Maximum DWI energy std dev = 0.000004433 at pt 37 Maximum DWI gradient std dev = 0.005926018 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.52716 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473387 0.306514 -0.774929 2 7 0 0.487684 0.306171 0.636611 3 1 0 1.404005 0.296604 1.073199 4 1 0 -0.515226 0.590935 1.361280 5 8 0 -0.437655 -0.067478 -1.449923 6 1 0 1.409728 0.746156 -1.166965 7 8 0 -0.489283 -0.533467 1.394110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.411613 0.000000 3 H 2.069233 1.015059 0.000000 4 H 2.371000 1.269671 1.962923 0.000000 5 O 1.193936 2.312897 3.144903 2.888319 0.000000 6 H 1.106216 2.072834 2.284834 3.181440 2.038355 7 O 2.517346 1.494410 2.092019 1.125180 2.882418 6 7 6 H 0.000000 7 O 3.435518 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3038317 5.9669370 4.7658256 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1735222351 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000884 -0.001050 0.000718 Rot= 1.000000 -0.000292 0.000166 -0.000613 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.062244330 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.15633726D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008282 -0.003924323 0.011493062 2 7 0.035003849 -0.010129273 -0.031389746 3 1 0.000884642 -0.002514875 -0.000080796 4 1 -0.038688640 -0.037163614 0.029906263 5 8 -0.001889502 -0.000660085 -0.003244182 6 1 -0.000452473 0.001408936 0.000887422 7 8 0.005133842 0.052983234 -0.007572022 ------------------------------------------------------------------- Cartesian Forces: Max 0.052983234 RMS 0.020872110 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.001564( 1) 3 H 2 0.000771( 2) 1 -0.000848( 7) 4 H 2 0.026972( 3) 1 0.038711( 8) 3 0.092212( 12) 0 5 O 1 0.003476( 4) 2 0.003512( 9) 3 0.000205( 13) 0 6 H 1 -0.000150( 5) 2 -0.001863( 10) 3 -0.002868( 14) 0 7 O 1 -0.026444( 6) 2 -0.142264( 11) 3 0.088037( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.142264264 RMS 0.051288699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.23D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 8.16D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 2.45D-08 Maximum DWI energy std dev = 0.000011277 at pt 36 Maximum DWI gradient std dev = 0.005867911 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.63259 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473386 0.306223 -0.774097 2 7 0 0.489823 0.305504 0.634697 3 1 0 1.404791 0.294394 1.073101 4 1 0 -0.548895 0.559239 1.387266 5 8 0 -0.437758 -0.067513 -1.450101 6 1 0 1.409334 0.747373 -1.166203 7 8 0 -0.488957 -0.530572 1.393661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.408889 0.000000 3 H 2.068766 1.014636 0.000000 4 H 2.404280 1.307546 1.996429 0.000000 5 O 1.194506 2.312127 3.145236 2.907889 0.000000 6 H 1.106507 2.069779 2.284664 3.223392 2.038722 7 O 2.515056 1.494343 2.090360 1.091476 2.881671 6 7 6 H 0.000000 7 O 3.433592 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3247558 5.9683585 4.7658295 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2133223548 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000905 -0.001018 0.000731 Rot= 1.000000 -0.000285 0.000169 -0.000609 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.069360002 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.15099037D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041301 -0.004508031 0.012689136 2 7 0.037392677 -0.012666023 -0.033403475 3 1 0.001037477 -0.002866154 -0.000155555 4 1 -0.043472661 -0.039086274 0.033438679 5 8 -0.002077290 -0.000694121 -0.003649382 6 1 -0.000513824 0.001551171 0.000973127 7 8 0.007674922 0.058269431 -0.009892531 ------------------------------------------------------------------- Cartesian Forces: Max 0.058269431 RMS 0.022860515 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000120( 1) 3 H 2 0.000879( 2) 1 -0.001101( 7) 4 H 2 0.031422( 3) 1 0.041709( 8) 3 0.099571( 12) 0 5 O 1 0.003858( 4) 2 0.004030( 9) 3 0.000279( 13) 0 6 H 1 -0.000177( 5) 2 -0.002032( 10) 3 -0.003170( 14) 0 7 O 1 -0.031201( 6) 2 -0.158871( 11) 3 0.093530( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.158870905 RMS 0.056362061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.61D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.07D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 2.81D-08 Maximum DWI energy std dev = 0.000017199 at pt 71 Maximum DWI gradient std dev = 0.006527060 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.73802 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473382 0.305916 -0.773251 2 7 0 0.491904 0.304747 0.632839 3 1 0 1.405632 0.292087 1.072948 4 1 0 -0.583477 0.529006 1.413810 5 8 0 -0.437862 -0.067547 -1.450285 6 1 0 1.408921 0.748600 -1.165432 7 8 0 -0.488521 -0.527674 1.393127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.406212 0.000000 3 H 2.068268 1.014276 0.000000 4 H 2.439253 1.347833 2.031963 0.000000 5 O 1.195080 2.311379 3.145554 2.929184 0.000000 6 H 1.106801 2.066809 2.284460 3.266551 2.039079 7 O 2.512632 1.494053 2.088621 1.061140 2.880847 6 7 6 H 0.000000 7 O 3.431528 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3420417 5.9695624 4.7657874 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2495522975 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000932 -0.000976 0.000748 Rot= 1.000000 -0.000276 0.000172 -0.000603 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.076959403 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.14654391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121494 -0.004990626 0.013536048 2 7 0.037823117 -0.014975236 -0.033722885 3 1 0.001149204 -0.003125628 -0.000238086 4 1 -0.046632753 -0.038505010 0.035647577 5 8 -0.002202561 -0.000688810 -0.003952171 6 1 -0.000567493 0.001630139 0.001037005 7 8 0.010551980 0.060655171 -0.012307488 ------------------------------------------------------------------- Cartesian Forces: Max 0.060655171 RMS 0.023811001 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.001687( 1) 3 H 2 0.000947( 2) 1 -0.001335( 7) 4 H 2 0.035128( 3) 1 0.042435( 8) 3 0.101631( 12) 0 5 O 1 0.004122( 4) 2 0.004450( 9) 3 0.000377( 13) 0 6 H 1 -0.000215( 5) 2 -0.002145( 10) 3 -0.003354( 14) 0 7 O 1 -0.035183( 6) 2 -0.168343( 11) 3 0.093204( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.168342942 RMS 0.058700410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 2.08D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.38D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 3.44D-08 Maximum DWI energy std dev = 0.000020488 at pt 47 Maximum DWI gradient std dev = 0.007240906 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.84345 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473372 0.305587 -0.772378 2 7 0 0.493915 0.303889 0.631044 3 1 0 1.406525 0.289662 1.072735 4 1 0 -0.619142 0.500652 1.440998 5 8 0 -0.437968 -0.067578 -1.450478 6 1 0 1.408479 0.749839 -1.164634 7 8 0 -0.487950 -0.524785 1.392487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.403573 0.000000 3 H 2.067721 1.013978 0.000000 4 H 2.476018 1.390552 2.069653 0.000000 5 O 1.195665 2.310655 3.145851 2.952345 0.000000 6 H 1.107090 2.063918 2.284203 3.310990 2.039423 7 O 2.510039 1.493503 2.086768 1.034933 2.879928 6 7 6 H 0.000000 7 O 3.429282 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3554863 5.9705505 4.7657629 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2787816686 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.000964 -0.000923 0.000767 Rot= 1.000000 -0.000264 0.000177 -0.000593 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.084710272 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.14224898D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244537 -0.005366854 0.014038947 2 7 0.036313834 -0.016940690 -0.032373326 3 1 0.001203562 -0.003286145 -0.000320731 4 1 -0.048074126 -0.035786331 0.036478432 5 8 -0.002265480 -0.000642135 -0.004147153 6 1 -0.000611549 0.001641277 0.001084602 7 8 0.013678295 0.060380877 -0.014760770 ------------------------------------------------------------------- Cartesian Forces: Max 0.060380877 RMS 0.023797051 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.003784( 1) 3 H 2 0.000962( 2) 1 -0.001523( 7) 4 H 2 0.037829( 3) 1 0.041081( 8) 3 0.098858( 12) 0 5 O 1 0.004265( 4) 2 0.004762( 9) 3 0.000502( 13) 0 6 H 1 -0.000265( 5) 2 -0.002212( 10) 3 -0.003410( 14) 0 7 O 1 -0.038390( 6) 2 -0.171209( 11) 3 0.087636( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.171208781 RMS 0.058556611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 2.51D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.67D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 4.28D-08 Maximum DWI energy std dev = 0.000020440 at pt 35 Maximum DWI gradient std dev = 0.007322835 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.94888 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473353 0.305231 -0.771465 2 7 0 0.495830 0.302917 0.629333 3 1 0 1.407455 0.287105 1.072457 4 1 0 -0.655961 0.474507 1.468841 5 8 0 -0.438079 -0.067607 -1.450681 6 1 0 1.407999 0.751085 -1.163788 7 8 0 -0.487212 -0.521910 1.391716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400981 0.000000 3 H 2.067106 1.013740 0.000000 4 H 2.514553 1.435563 2.109485 0.000000 5 O 1.196265 2.309964 3.146116 2.977410 0.000000 6 H 1.107370 2.061114 2.283872 3.356660 2.039747 7 O 2.507230 1.492629 2.084754 1.013545 2.878893 6 7 6 H 0.000000 7 O 3.426798 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3654587 5.9713580 4.7658492 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2980166891 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= -0.001000 -0.000859 0.000787 Rot= 1.000000 -0.000250 0.000182 -0.000579 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.092325539 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13807679D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423865 -0.005642599 0.014225044 2 7 0.033128420 -0.018483030 -0.029577823 3 1 0.001190727 -0.003350251 -0.000393967 4 1 -0.047843451 -0.031849567 0.036008080 5 8 -0.002269424 -0.000554566 -0.004236850 6 1 -0.000643196 0.001586166 0.001122678 7 8 0.016860788 0.058293847 -0.017147162 ------------------------------------------------------------------- Cartesian Forces: Max 0.058293847 RMS 0.023058089 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.006036( 1) 3 H 2 0.000920( 2) 1 -0.001641( 7) 4 H 2 0.039186( 3) 1 0.038255( 8) 3 0.092687( 12) 0 5 O 1 0.004291( 4) 2 0.004966( 9) 3 0.000656( 13) 0 6 H 1 -0.000327( 5) 2 -0.002248( 10) 3 -0.003338( 14) 0 7 O 1 -0.040946( 6) 2 -0.169450( 11) 3 0.078680( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.169450443 RMS 0.056727529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0085858069 Current lowest Hessian eigenvalue = 0.0008002738 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 2.66D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.77D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 4.96D-08 Maximum DWI energy std dev = 0.000017499 at pt 35 Maximum DWI gradient std dev = 0.005970923 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 1.05430 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473291 0.308302 -0.781477 2 7 0 0.470614 0.308034 0.652427 3 1 0 1.399855 0.309571 1.072246 4 1 0 -0.297801 0.837186 1.191425 5 8 0 -0.436829 -0.067180 -1.448683 6 1 0 1.412732 0.737368 -1.173163 7 8 0 -0.488716 -0.552511 1.395084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433907 0.000000 3 H 2.072393 1.019676 0.000000 4 H 2.183264 1.077488 1.781745 0.000000 5 O 1.189314 2.319246 3.141724 2.794168 0.000000 6 H 1.104566 2.098736 2.285834 2.920130 2.035702 7 O 2.530588 1.487411 2.100979 1.417457 2.885351 6 7 6 H 0.000000 7 O 3.446039 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1002173 5.9511539 4.7640968 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9112228988 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.009638 0.011530 -0.007890 Rot= 0.999967 0.003303 -0.001842 0.007185 Ang= 0.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.042281894 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12787107D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067493 0.000354449 -0.001918213 2 7 -0.005518375 -0.000481072 0.005310192 3 1 -0.000056509 0.000163324 -0.000076814 4 1 0.003944596 0.005373493 -0.003102542 5 8 0.000362745 0.000112465 0.000441783 6 1 0.000075497 -0.000168276 -0.000157225 7 8 0.001259538 -0.005354384 -0.000497180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518375 RMS 0.002651942 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.002131( 1) 3 H 2 -0.000083( 2) 1 -0.000089( 7) 4 H 2 -0.002066( 3) 1 -0.004927( 8) 3 -0.011799( 12) 0 5 O 1 -0.000561( 4) 2 -0.000344( 9) 3 -0.000064( 13) 0 6 H 1 0.000054( 5) 2 0.000308( 10) 3 0.000360( 14) 0 7 O 1 0.000910( 6) 2 0.011996( 11) 3 -0.011780( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011995537 RMS 0.005516511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.75D-04 Err= 5.53D-04 PEZero: N= 3 I= 2 D= 2.75D-04 Err= 3.69D-04 PEZero: N= 3 I= 1 D= 5.49D-04 Err= 2.21D-08 Maximum DWI energy std dev = 0.000004663 at pt 26 Maximum DWI gradient std dev = 0.018797348 at pt 6 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10545 NET REACTION COORDINATE UP TO THIS POINT = 0.10545 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473257 0.308512 -0.782606 2 7 0 0.467688 0.307788 0.655221 3 1 0 1.399398 0.310635 1.071715 4 1 0 -0.268968 0.874718 1.168918 5 8 0 -0.436675 -0.067137 -1.448500 6 1 0 1.413218 0.736176 -1.174208 7 8 0 -0.488100 -0.554853 1.394819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.437838 0.000000 3 H 2.072738 1.020567 0.000000 4 H 2.163315 1.062053 1.763826 0.000000 5 O 1.188488 2.320363 3.140917 2.786771 0.000000 6 H 1.104434 2.103415 2.285924 2.887764 2.035350 7 O 2.531953 1.484818 2.101455 1.463804 2.885303 6 7 6 H 0.000000 7 O 3.446979 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0718090 5.9482709 4.7640457 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8778919343 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000768 0.001167 -0.000649 Rot= 1.000000 0.000310 -0.000154 0.000618 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.043439256 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13921401D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161689 0.000543873 -0.003565321 2 7 -0.010631586 -0.001345556 0.010270303 3 1 -0.000088152 0.000199230 -0.000154306 4 1 0.007025946 0.009646993 -0.005507732 5 8 0.000665210 0.000198198 0.000743504 6 1 0.000147177 -0.000297537 -0.000284664 7 8 0.003043093 -0.008945202 -0.001501784 ------------------------------------------------------------------- Cartesian Forces: Max 0.010631586 RMS 0.004874358 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.004608( 1) 3 H 2 -0.000144( 2) 1 -0.000200( 7) 4 H 2 -0.003637( 3) 1 -0.008786( 8) 3 -0.021131( 12) 0 5 O 1 -0.000989( 4) 2 -0.000511( 9) 3 -0.000131( 13) 0 6 H 1 0.000110( 5) 2 0.000548( 10) 3 0.000648( 14) 0 7 O 1 0.000585( 6) 2 0.018794( 11) 3 -0.021203( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021203012 RMS 0.009533604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.13D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 7.52D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 1.45D-08 Maximum DWI energy std dev = 0.000010057 at pt 47 Maximum DWI gradient std dev = 0.016272958 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 0.21087 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473206 0.308679 -0.783801 2 7 0 0.464521 0.307345 0.658279 3 1 0 1.398976 0.311211 1.071041 4 1 0 -0.240828 0.912640 1.146995 5 8 0 -0.436512 -0.067092 -1.448327 6 1 0 1.413752 0.734996 -1.175285 7 8 0 -0.487231 -0.556986 1.394356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442106 0.000000 3 H 2.073040 1.021564 0.000000 4 H 2.145364 1.050116 1.748268 0.000000 5 O 1.187597 2.321605 3.139959 2.780983 0.000000 6 H 1.104370 2.108526 2.285999 2.856953 2.035037 7 O 2.533019 1.481456 2.101446 1.510531 2.885033 6 7 6 H 0.000000 7 O 3.447610 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0483432 5.9453639 4.7643937 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8464484544 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000750 0.001167 -0.000637 Rot= 1.000000 0.000307 -0.000152 0.000620 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.045170880 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.15065408D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255541 0.000572855 -0.004887399 2 7 -0.015413609 -0.002251531 0.014871049 3 1 -0.000130477 0.000107639 -0.000248026 4 1 0.009512033 0.012658362 -0.007384052 5 8 0.000903500 0.000245737 0.000906942 6 1 0.000196645 -0.000380632 -0.000368333 7 8 0.005187449 -0.010952428 -0.002890181 ------------------------------------------------------------------- Cartesian Forces: Max 0.015413609 RMS 0.006728196 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.007239( 1) 3 H 2 -0.000222( 2) 1 -0.000330( 7) 4 H 2 -0.005067( 3) 1 -0.011541( 8) 3 -0.027999( 12) 0 5 O 1 -0.001278( 4) 2 -0.000514( 9) 3 -0.000218( 13) 0 6 H 1 0.000149( 5) 2 0.000704( 10) 3 0.000835( 14) 0 7 O 1 -0.000744( 6) 2 0.021088( 11) 3 -0.028331( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028330587 RMS 0.012237754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.17D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 7.83D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 7.38D-09 Maximum DWI energy std dev = 0.000009406 at pt 47 Maximum DWI gradient std dev = 0.008584501 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.31629 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473138 0.308801 -0.785030 2 7 0 0.461124 0.306801 0.661562 3 1 0 1.398537 0.311274 1.070237 4 1 0 -0.212723 0.950155 1.125285 5 8 0 -0.436343 -0.067048 -1.448168 6 1 0 1.414304 0.733876 -1.176333 7 8 0 -0.486153 -0.558940 1.393729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446644 0.000000 3 H 2.073255 1.022633 0.000000 4 H 2.128625 1.040680 1.734174 0.000000 5 O 1.186664 2.322966 3.138833 2.776215 0.000000 6 H 1.104355 2.113955 2.286027 2.826914 2.034764 7 O 2.533812 1.477467 2.100946 1.556982 2.884582 6 7 6 H 0.000000 7 O 3.447945 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0299308 5.9425888 4.7650675 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8199005214 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000746 0.001144 -0.000633 Rot= 1.000000 0.000300 -0.000154 0.000627 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.047330834 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.16184291D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384671 0.000446550 -0.005913652 2 7 -0.019639714 -0.003295117 0.018963821 3 1 -0.000172609 -0.000105481 -0.000349959 4 1 0.011268168 0.014781544 -0.008658194 5 8 0.001099351 0.000262061 0.000951437 6 1 0.000234587 -0.000421907 -0.000415738 7 8 0.007594888 -0.011667649 -0.004577716 ------------------------------------------------------------------- Cartesian Forces: Max 0.019639714 RMS 0.008250469 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.009956( 1) 3 H 2 -0.000302( 2) 1 -0.000475( 7) 4 H 2 -0.006052( 3) 1 -0.013394( 8) 3 -0.032845( 12) 0 5 O 1 -0.001458( 4) 2 -0.000360( 9) 3 -0.000329( 13) 0 6 H 1 0.000182( 5) 2 0.000784( 10) 3 0.000939( 14) 0 7 O 1 -0.002870( 6) 2 0.019769( 11) 3 -0.033535( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033534965 RMS 0.013956578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.29D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 8.58D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 1.28D-08 Maximum DWI energy std dev = 0.000008430 at pt 35 Maximum DWI gradient std dev = 0.007328917 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.42172 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473048 0.308870 -0.786282 2 7 0 0.457472 0.306140 0.665094 3 1 0 1.398060 0.310697 1.069292 4 1 0 -0.184675 0.987170 1.103854 5 8 0 -0.436167 -0.067011 -1.448030 6 1 0 1.414863 0.732844 -1.177320 7 8 0 -0.484836 -0.560681 1.392911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451463 0.000000 3 H 2.073356 1.023768 0.000000 4 H 2.113127 1.033762 1.721586 0.000000 5 O 1.185693 2.324462 3.137509 2.772482 0.000000 6 H 1.104391 2.119708 2.285991 2.797670 2.034543 7 O 2.534273 1.472766 2.099839 1.602964 2.883925 6 7 6 H 0.000000 7 O 3.447919 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0179417 5.9400152 4.7661750 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7989964484 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.41D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000741 0.001117 -0.000627 Rot= 1.000000 0.000292 -0.000156 0.000635 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.049792437 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.17232867D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545912 0.000180459 -0.006612033 2 7 -0.023391748 -0.004190453 0.022567037 3 1 -0.000219830 -0.000424267 -0.000448244 4 1 0.012539257 0.015931377 -0.009500979 5 8 0.001237242 0.000240113 0.000867351 6 1 0.000259563 -0.000424779 -0.000420663 7 8 0.010121428 -0.011312450 -0.006452470 ------------------------------------------------------------------- Cartesian Forces: Max 0.023391748 RMS 0.009498393 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.012618( 1) 3 H 2 -0.000386( 2) 1 -0.000610( 7) 4 H 2 -0.006899( 3) 1 -0.014378( 8) 3 -0.035767( 12) 0 5 O 1 -0.001509( 4) 2 -0.000053( 9) 3 -0.000464( 13) 0 6 H 1 0.000204( 5) 2 0.000778( 10) 3 0.000965( 14) 0 7 O 1 -0.005564( 6) 2 0.015612( 11) 3 -0.036986( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036985676 RMS 0.014922054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.38D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 9.23D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 2.81D-08 Maximum DWI energy std dev = 0.000007451 at pt 35 Maximum DWI gradient std dev = 0.008262334 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10543 NET REACTION COORDINATE UP TO THIS POINT = 0.52714 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472931 0.308872 -0.787545 2 7 0 0.453542 0.305398 0.668892 3 1 0 1.397512 0.309365 1.068211 4 1 0 -0.156444 1.023260 1.082616 5 8 0 -0.435989 -0.066981 -1.447921 6 1 0 1.415425 0.731912 -1.178203 7 8 0 -0.483264 -0.562194 1.391886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456570 0.000000 3 H 2.073326 1.024964 0.000000 4 H 2.098562 1.028871 1.710156 0.000000 5 O 1.184693 2.326119 3.135966 2.769547 0.000000 6 H 1.104478 2.125769 2.285879 2.768927 2.034382 7 O 2.534361 1.467324 2.098023 1.648067 2.883050 6 7 6 H 0.000000 7 O 3.447476 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0137113 5.9377523 4.7677758 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7863072444 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000742 0.001074 -0.000623 Rot= 1.000000 0.000280 -0.000160 0.000649 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.052444656 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.18170431D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742092 -0.000199962 -0.006976636 2 7 -0.026511304 -0.004925672 0.025559238 3 1 -0.000279844 -0.000827250 -0.000533374 4 1 0.013315465 0.016296583 -0.009914465 5 8 0.001311011 0.000176041 0.000656543 6 1 0.000271908 -0.000396511 -0.000382111 7 8 0.012634856 -0.010123229 -0.008409194 ------------------------------------------------------------------- Cartesian Forces: Max 0.026511304 RMS 0.010481880 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.015111( 1) 3 H 2 -0.000476( 2) 1 -0.000711( 7) 4 H 2 -0.007514( 3) 1 -0.014610( 8) 3 -0.037041( 12) 0 5 O 1 -0.001427( 4) 2 0.000394( 9) 3 -0.000627( 13) 0 6 H 1 0.000212( 5) 2 0.000685( 10) 3 0.000925( 14) 0 7 O 1 -0.008608( 6) 2 0.009413( 11) 3 -0.038898( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038898283 RMS 0.015385721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.49D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 9.90D-06 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 3.75D-08 Maximum DWI energy std dev = 0.000006670 at pt 47 Maximum DWI gradient std dev = 0.008998410 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 0.63257 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472778 0.308799 -0.788801 2 7 0 0.449320 0.304582 0.672968 3 1 0 1.396855 0.307154 1.067010 4 1 0 -0.128012 1.058222 1.061639 5 8 0 -0.435811 -0.066963 -1.447852 6 1 0 1.415982 0.731101 -1.178931 7 8 0 -0.481417 -0.563454 1.390634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461963 0.000000 3 H 2.073151 1.026206 0.000000 4 H 2.084877 1.025842 1.699809 0.000000 5 O 1.183672 2.327956 3.134192 2.767368 0.000000 6 H 1.104615 2.132107 2.285684 2.740635 2.034296 7 O 2.534018 1.461097 2.095375 1.692030 2.881941 6 7 6 H 0.000000 7 O 3.446543 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0183906 5.9358754 4.7699488 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7832750671 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000741 0.001024 -0.000614 Rot= 1.000000 0.000266 -0.000164 0.000665 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.055188541 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.18953099D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970786 -0.000664892 -0.007007958 2 7 -0.028944816 -0.005381985 0.027886214 3 1 -0.000354032 -0.001288525 -0.000594018 4 1 0.013681222 0.015906069 -0.009962648 5 8 0.001312689 0.000065543 0.000322419 6 1 0.000271841 -0.000343211 -0.000299775 7 8 0.015003882 -0.008292999 -0.010344234 ------------------------------------------------------------------- Cartesian Forces: Max 0.028944816 RMS 0.011211141 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.017330( 1) 3 H 2 -0.000569( 2) 1 -0.000758( 7) 4 H 2 -0.007982( 3) 1 -0.014145( 8) 3 -0.036791( 12) 0 5 O 1 -0.001206( 4) 2 0.000965( 9) 3 -0.000818( 13) 0 6 H 1 0.000204( 5) 2 0.000508( 10) 3 0.000830( 14) 0 7 O 1 -0.011795( 6) 2 0.001850( 11) 3 -0.039411( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039410938 RMS 0.015531402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.59D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.06D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 4.90D-08 Maximum DWI energy std dev = 0.000006103 at pt 47 Maximum DWI gradient std dev = 0.010258810 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 0.73799 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472582 0.308637 -0.790033 2 7 0 0.444794 0.303718 0.677335 3 1 0 1.396042 0.303930 1.065718 4 1 0 -0.099304 1.091726 1.040980 5 8 0 -0.435637 -0.066963 -1.447835 6 1 0 1.416527 0.730421 -1.179443 7 8 0 -0.479272 -0.564440 1.389132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467639 0.000000 3 H 2.072827 1.027479 0.000000 4 H 2.071929 1.024323 1.690353 0.000000 5 O 1.182641 2.330002 3.132180 2.765842 0.000000 6 H 1.104796 2.138683 2.285402 2.712667 2.034298 7 O 2.533189 1.454047 2.091761 1.734495 2.880584 6 7 6 H 0.000000 7 O 3.445040 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0332801 5.9344745 4.7727683 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7922283835 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000741 0.000962 -0.000602 Rot= 1.000000 0.000249 -0.000168 0.000685 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.057935229 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.19552243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001229808 -0.001178729 -0.006720885 2 7 -0.030542746 -0.005590838 0.029440607 3 1 -0.000442593 -0.001777277 -0.000622077 4 1 0.013614298 0.014915358 -0.009639148 5 8 0.001239859 -0.000093896 -0.000124482 6 1 0.000260188 -0.000271987 -0.000177027 7 8 0.017100801 -0.006002630 -0.012156988 ------------------------------------------------------------------- Cartesian Forces: Max 0.030542746 RMS 0.011672936 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.019179( 1) 3 H 2 -0.000661( 2) 1 -0.000736( 7) 4 H 2 -0.008211( 3) 1 -0.013078( 8) 3 -0.035229( 12) 0 5 O 1 -0.000849( 4) 2 0.001634( 9) 3 -0.001041( 13) 0 6 H 1 0.000178( 5) 2 0.000254( 10) 3 0.000694( 14) 0 7 O 1 -0.014929( 6) 2 -0.006434( 11) 3 -0.038646( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038645520 RMS 0.015516022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.72D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.15D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 5.79D-08 Maximum DWI energy std dev = 0.000005677 at pt 47 Maximum DWI gradient std dev = 0.011059709 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 0.84340 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472329 0.308375 -0.791220 2 7 0 0.439958 0.302814 0.682006 3 1 0 1.395020 0.299543 1.064373 4 1 0 -0.070379 1.123544 1.020820 5 8 0 -0.435472 -0.066989 -1.447885 6 1 0 1.417051 0.729891 -1.179665 7 8 0 -0.476802 -0.565119 1.387351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473592 0.000000 3 H 2.072357 1.028766 0.000000 4 H 2.059738 1.024127 1.681746 0.000000 5 O 1.181613 2.332287 3.129934 2.764989 0.000000 6 H 1.105018 2.145442 2.285036 2.685059 2.034404 7 O 2.531801 1.446122 2.087025 1.775136 2.878959 6 7 6 H 0.000000 7 O 3.442863 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0597259 5.9336244 4.7763293 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8151307252 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.34D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000737 0.000889 -0.000582 Rot= 1.000000 0.000229 -0.000171 0.000707 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.060604848 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.19964913D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001516472 -0.001701980 -0.006141598 2 7 -0.031222951 -0.005536103 0.030166720 3 1 -0.000539976 -0.002257612 -0.000613145 4 1 0.013146853 0.013411959 -0.008976506 5 8 0.001095726 -0.000302668 -0.000667374 6 1 0.000237822 -0.000189513 -0.000019882 7 8 0.018798999 -0.003424082 -0.013748214 ------------------------------------------------------------------- Cartesian Forces: Max 0.031222951 RMS 0.011859295 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.020577( 1) 3 H 2 -0.000746( 2) 1 -0.000643( 7) 4 H 2 -0.008203( 3) 1 -0.011486( 8) 3 -0.032520( 12) 0 5 O 1 -0.000368( 4) 2 0.002376( 9) 3 -0.001298( 13) 0 6 H 1 0.000135( 5) 2 -0.000063( 10) 3 0.000530( 14) 0 7 O 1 -0.017819( 6) 2 -0.014823( 11) 3 -0.036709( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036709471 RMS 0.015435357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018734255 Current lowest Hessian eigenvalue = 0.0005735456 Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 1.86D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.24D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 6.79D-08 Maximum DWI energy std dev = 0.000005292 at pt 47 Maximum DWI gradient std dev = 0.012214487 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10541 NET REACTION COORDINATE UP TO THIS POINT = 0.94881 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472003 0.307998 -0.792339 2 7 0 0.434810 0.301883 0.686994 3 1 0 1.393736 0.293830 1.063022 4 1 0 -0.041320 1.153382 1.001395 5 8 0 -0.435323 -0.067049 -1.448022 6 1 0 1.417543 0.729525 -1.179507 7 8 0 -0.473978 -0.565455 1.385257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.479813 0.000000 3 H 2.071752 1.030049 0.000000 4 H 2.048330 1.024987 1.673921 0.000000 5 O 1.180601 2.334852 3.127464 2.764839 0.000000 6 H 1.105274 2.152317 2.284586 2.657869 2.034636 7 O 2.529768 1.437270 2.081000 1.813545 2.877042 6 7 6 H 0.000000 7 O 3.439890 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0992447 5.9334093 4.7807362 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8545047123 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.15D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634774/Gau-144859.chk" B after Tr= 0.000729 0.000804 -0.000552 Rot= 1.000000 0.000205 -0.000173 0.000730 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.063127914 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.20222393D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001828367 -0.002190880 -0.005308879 2 7 -0.030890350 -0.005286396 0.030014023 3 1 -0.000636612 -0.002689158 -0.000570303 4 1 0.012283182 0.011564850 -0.007993595 5 8 0.000891834 -0.000558009 -0.001281086 6 1 0.000206121 -0.000103136 0.000161098 7 8 0.019974192 -0.000737272 -0.015021258 ------------------------------------------------------------------- Cartesian Forces: Max 0.030890350 RMS 0.011759064 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.021450( 1) 3 H 2 -0.000816( 2) 1 -0.000491( 7) 4 H 2 -0.007895( 3) 1 -0.009493( 8) 3 -0.028922( 12) 0 5 O 1 0.000213( 4) 2 0.003156( 9) 3 -0.001592( 13) 0 6 H 1 0.000078( 5) 2 -0.000421( 10) 3 0.000351( 14) 0 7 O 1 -0.020273( 6) 2 -0.022678( 11) 3 -0.033728( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033728490 RMS 0.015331312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.49D-04 Err= 2.01D-05 PEZero: N= 3 I= 2 D= 5.49D-04 Err= 1.34D-05 PEZero: N= 3 I= 1 D= 1.10D-03 Err= 7.60D-08 Maximum DWI energy std dev = 0.000004840 at pt 47 Maximum DWI gradient std dev = 0.013241401 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10540 NET REACTION COORDINATE UP TO THIS POINT = 1.05421 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -245.041860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02127 -1.05421 2 -0.01875 -0.94881 3 -0.01608 -0.84340 4 -0.01333 -0.73799 5 -0.01058 -0.63257 6 -0.00793 -0.52714 7 -0.00547 -0.42172 8 -0.00331 -0.31629 9 -0.00158 -0.21087 10 -0.00042 -0.10545 11 0.00000 0.00000 12 -0.00049 0.10545 13 -0.00205 0.21087 14 -0.00481 0.31630 15 -0.00883 0.42173 16 -0.01408 0.52716 17 -0.02038 0.63259 18 -0.02750 0.73802 19 -0.03510 0.84345 20 -0.04285 0.94888 21 -0.05047 1.05430 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472003 0.307998 -0.792339 2 7 0 0.434810 0.301883 0.686994 3 1 0 1.393736 0.293830 1.063022 4 1 0 -0.041320 1.153382 1.001395 5 8 0 -0.435323 -0.067049 -1.448022 6 1 0 1.417543 0.729525 -1.179507 7 8 0 -0.473978 -0.565455 1.385257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.479813 0.000000 3 H 2.071752 1.030049 0.000000 4 H 2.048330 1.024987 1.673921 0.000000 5 O 1.180601 2.334852 3.127464 2.764839 0.000000 6 H 1.105274 2.152317 2.284586 2.657869 2.034636 7 O 2.529768 1.437270 2.081000 1.813545 2.877042 6 7 6 H 0.000000 7 O 3.439890 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0992447 5.9334093 4.7807362 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18460 -19.07576 -14.47003 -10.33773 -1.13129 Alpha occ. eigenvalues -- -1.04802 -0.83963 -0.66416 -0.61123 -0.57790 Alpha occ. eigenvalues -- -0.50474 -0.45655 -0.42655 -0.33864 -0.23855 Alpha occ. eigenvalues -- -0.23106 Alpha virt. eigenvalues -- -0.08808 -0.03390 0.00584 0.01474 0.03625 Alpha virt. eigenvalues -- 0.06284 0.07718 0.08486 0.12138 0.13030 Alpha virt. eigenvalues -- 0.15251 0.17787 0.19505 0.19980 0.20997 Alpha virt. eigenvalues -- 0.22812 0.24558 0.25471 0.26569 0.27094 Alpha virt. eigenvalues -- 0.30604 0.36527 0.39349 0.44799 0.47488 Alpha virt. eigenvalues -- 0.50733 0.53617 0.57311 0.59392 0.62876 Alpha virt. eigenvalues -- 0.68086 0.69492 0.73525 0.76913 0.80166 Alpha virt. eigenvalues -- 0.88984 0.99994 1.02050 1.04761 1.05334 Alpha virt. eigenvalues -- 1.08769 1.13306 1.14043 1.15092 1.19094 Alpha virt. eigenvalues -- 1.23545 1.30117 1.39127 1.43925 1.45565 Alpha virt. eigenvalues -- 1.50915 1.55915 1.59702 1.62322 1.63474 Alpha virt. eigenvalues -- 1.68326 1.71229 1.77332 1.85695 1.91297 Alpha virt. eigenvalues -- 1.92435 2.01853 2.08629 2.21991 2.24993 Alpha virt. eigenvalues -- 2.28147 2.37513 2.42106 2.47767 2.48772 Alpha virt. eigenvalues -- 2.55444 2.68366 2.74986 2.77556 2.82454 Alpha virt. eigenvalues -- 3.18709 3.24133 3.29384 3.31823 3.39120 Alpha virt. eigenvalues -- 3.65310 3.87222 4.19668 4.57488 4.69746 Alpha virt. eigenvalues -- 4.92364 4.93608 4.98194 4.99501 5.03685 Alpha virt. eigenvalues -- 5.08703 5.13987 5.20463 5.36539 5.67536 Alpha virt. eigenvalues -- 5.98389 6.73736 6.77960 6.82538 6.83655 Alpha virt. eigenvalues -- 6.95902 7.01118 7.04300 7.14716 7.16433 Alpha virt. eigenvalues -- 7.31961 23.98465 35.48141 49.89380 49.96254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911252 0.021226 -0.007137 -0.028129 0.459460 0.410492 2 N 0.021226 6.630239 0.201298 0.436319 -0.078640 -0.066996 3 H -0.007137 0.201298 0.611993 -0.048422 0.006764 0.008011 4 H -0.028129 0.436319 -0.048422 0.390522 -0.016682 0.003009 5 O 0.459460 -0.078640 0.006764 -0.016682 7.953436 -0.060695 6 H 0.410492 -0.066996 0.008011 0.003009 -0.060695 0.582072 7 O -0.036359 0.094662 -0.032442 -0.071072 -0.001891 0.004175 7 1 C -0.036359 2 N 0.094662 3 H -0.032442 4 H -0.071072 5 O -0.001891 6 H 0.004175 7 O 8.526584 Mulliken charges: 1 1 C 0.269196 2 N -0.238108 3 H 0.259935 4 H 0.334454 5 O -0.261751 6 H 0.119932 7 O -0.483657 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.389127 2 N 0.356281 5 O -0.261751 7 O -0.483657 APT charges: 1 1 C -0.005301 2 N -0.620515 3 H 0.547194 4 H 0.531740 5 O -0.205746 6 H 0.391997 7 O -0.639369 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386696 2 N 0.458419 5 O -0.205746 7 O -0.639369 Electronic spatial extent (au): = 262.4510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6246 Y= 4.0400 Z= -1.0453 Tot= 6.2291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2532 YY= -22.4480 ZZ= -28.8111 XY= -0.3146 XZ= 1.2336 YZ= 3.3486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9176 YY= 1.7227 ZZ= -4.6403 XY= -0.3146 XZ= 1.2336 YZ= 3.3486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7936 YYY= 1.9625 ZZZ= -4.9630 XYY= -1.1499 XXY= 0.7209 XXZ= 0.0540 XZZ= 5.8559 YZZ= 5.2532 YYZ= -0.8040 XYZ= -0.7718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.4774 YYYY= -45.6947 ZZZZ= -231.3571 XXXY= -11.2260 XXXZ= 7.1024 YYYX= -13.6108 YYYZ= 16.8525 ZZZX= 5.6341 ZZZY= 18.5514 XXYY= -17.7696 XXZZ= -41.5153 YYZZ= -41.0842 XXYZ= 3.4225 YYXZ= 0.1337 ZZXY= -2.9220 N-N= 1.178545047123D+02 E-N=-8.120287636268D+02 KE= 2.442232742500D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.470 11.500 37.751 -0.928 -4.317 53.831 This type of calculation cannot be archived. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 17 minutes 19.6 seconds. Elapsed time: 0 days 0 hours 17 minutes 18.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:18:15 2024.