Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634767/Gau-144206.inp" -scrdir="/scratch/webmo-5066/634767/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144207. 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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 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 1.55487 B2 1.19786 B3 1.08962 B4 1.01981 B5 1.02017 B6 1.42218 A1 120.52051 A2 107.70845 A3 114.36226 A4 124.23405 A5 70.40191 D1 -163.03076 D2 -1.04819 D3 146.76669 D4 -107.80609 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.554874 3 8 0 1.031892 0.000000 2.163203 4 1 0 -0.992799 -0.302946 1.886308 5 1 0 0.928842 0.016994 -0.420674 6 1 0 -0.705479 -0.462238 -0.573924 7 8 0 -0.409704 1.275613 0.477029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554874 0.000000 3 O 2.396716 1.197858 0.000000 4 H 2.153041 1.089621 2.065870 0.000000 5 H 1.019805 2.183078 2.585987 3.019476 0.000000 6 H 1.020173 2.289791 3.274749 2.482069 1.710016 7 O 1.422182 1.719534 2.559018 2.194976 2.044920 6 7 6 H 0.000000 7 O 2.052343 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): 20.5111384 7.0056647 6.1116396 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 123.1838031095 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= 4.33D-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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -245.080228375 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.16371072D+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=33246005. 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= 1.81D-01 1.26D-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= 3.67D-02 5.40D-02. 18 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 8.47D-04 1.10D-02. 18 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 6.75D-06 6.27D-04. 18 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 2.42D-08 3.38D-05. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 5.15D-11 2.00D-06. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 8.21D-14 6.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 115 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 -- -19.14987 -19.10945 -14.45666 -10.31701 -1.12010 Alpha occ. eigenvalues -- -1.04125 -0.84105 -0.66292 -0.61368 -0.52840 Alpha occ. eigenvalues -- -0.46386 -0.44820 -0.41979 -0.30042 -0.29455 Alpha occ. eigenvalues -- -0.27226 Alpha virt. eigenvalues -- -0.02480 0.00436 0.01339 0.03341 0.04021 Alpha virt. eigenvalues -- 0.06480 0.08262 0.08862 0.11058 0.13493 Alpha virt. eigenvalues -- 0.15406 0.17930 0.18930 0.19803 0.20316 Alpha virt. eigenvalues -- 0.23963 0.24908 0.26748 0.27642 0.28594 Alpha virt. eigenvalues -- 0.29786 0.35558 0.40705 0.46010 0.48953 Alpha virt. eigenvalues -- 0.54141 0.58284 0.59440 0.60931 0.64108 Alpha virt. eigenvalues -- 0.70393 0.72408 0.75334 0.77991 0.88418 Alpha virt. eigenvalues -- 0.94441 1.01263 1.02731 1.04673 1.06591 Alpha virt. eigenvalues -- 1.07870 1.09187 1.14225 1.15791 1.20429 Alpha virt. eigenvalues -- 1.27775 1.34867 1.40570 1.46251 1.48595 Alpha virt. eigenvalues -- 1.54179 1.56996 1.58232 1.60992 1.63880 Alpha virt. eigenvalues -- 1.72112 1.75195 1.81625 1.85693 1.91467 Alpha virt. eigenvalues -- 2.04804 2.10625 2.18748 2.22404 2.29184 Alpha virt. eigenvalues -- 2.32866 2.35835 2.47695 2.52037 2.58887 Alpha virt. eigenvalues -- 2.61527 2.74260 2.79613 2.92456 3.01460 Alpha virt. eigenvalues -- 3.20758 3.29111 3.35428 3.41633 3.55172 Alpha virt. eigenvalues -- 3.75960 3.92782 4.06982 4.60048 4.63241 Alpha virt. eigenvalues -- 4.86343 4.89118 4.94996 4.97210 5.04857 Alpha virt. eigenvalues -- 5.08139 5.16879 5.22226 5.34502 5.69666 Alpha virt. eigenvalues -- 6.02234 6.78779 6.81512 6.85549 6.88473 Alpha virt. eigenvalues -- 6.99619 7.10936 7.17030 7.22473 7.25385 Alpha virt. eigenvalues -- 7.29461 24.00804 35.50816 49.92109 50.00176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.010774 -0.031741 -0.102084 -0.051354 0.229631 0.249114 2 C -0.031741 4.636332 0.440065 0.460868 0.028873 0.030686 3 O -0.102084 0.440065 8.144824 -0.054791 0.017760 0.009268 4 H -0.051354 0.460868 -0.054791 0.571796 0.003183 0.002285 5 H 0.229631 0.028873 0.017760 0.003183 0.508399 -0.035495 6 H 0.249114 0.030686 0.009268 0.002285 -0.035495 0.540791 7 O -0.126633 0.126784 0.003327 -0.054594 -0.015677 -0.041287 7 1 N -0.126633 2 C 0.126784 3 O 0.003327 4 H -0.054594 5 H -0.015677 6 H -0.041287 7 O 8.410709 Mulliken charges: 1 1 N -0.177707 2 C 0.308133 3 O -0.458368 4 H 0.122606 5 H 0.263326 6 H 0.244638 7 O -0.302629 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.330258 2 C 0.430739 3 O -0.458368 7 O -0.302629 APT charges: 1 1 N -0.292437 2 C -0.219804 3 O -0.253607 4 H 0.383834 5 H 0.420718 6 H 0.402172 7 O -0.440875 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.530453 2 C 0.164029 3 O -0.253607 7 O -0.440875 Electronic spatial extent (au): = 356.5536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6113 Y= -2.8415 Z= -3.5486 Tot= 4.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1956 YY= -26.7191 ZZ= -28.2817 XY= 1.8083 XZ= -5.7583 YZ= -0.4128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2032 YY= -0.3203 ZZ= -1.8829 XY= 1.8083 XZ= -5.7583 YZ= -0.4128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1357 YYY= -25.0589 ZZZ= -85.8485 XYY= -2.2912 XXY= -8.4704 XXZ= -29.5196 XZZ= -16.3558 YZZ= -7.1713 YYZ= -24.7763 XYZ= 0.4194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.8721 YYYY= -83.8137 ZZZZ= -317.3142 XXXY= 9.6520 XXXZ= -38.8184 YYYX= 8.4846 YYYZ= -9.3341 ZZZX= -60.6477 ZZZY= -8.7377 XXYY= -26.5122 XXZZ= -67.3911 YYZZ= -59.6423 XXYZ= -3.6366 YYXZ= -10.6325 ZZXY= 3.8266 N-N= 1.231838031095D+02 E-N=-8.229372562028D+02 KE= 2.442600356327D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.383 -5.681 43.770 10.174 -3.914 54.333 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 7 0.000002097 -0.000008638 0.000030747 2 6 0.000024096 -0.000013820 -0.000013683 3 8 -0.000033337 0.000009643 -0.000026499 4 1 0.000003360 0.000005135 -0.000004871 5 1 -0.000003327 -0.000004289 -0.000000894 6 1 0.000006040 -0.000002229 0.000000674 7 8 0.000001070 0.000014198 0.000014526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033337 RMS 0.000014536 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 -0.000045( 1) 3 O 2 -0.000042( 2) 1 -0.000013( 7) 4 H 2 -0.000006( 3) 1 -0.000007( 8) 3 -0.000008( 12) 0 5 H 1 -0.000003( 4) 2 0.000004( 9) 3 0.000007( 13) 0 6 H 1 -0.000004( 5) 2 0.000003( 10) 3 -0.000008( 14) 0 7 O 1 0.000017( 6) 2 -0.000025( 11) 3 0.000014( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000045053 RMS 0.000018972 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 0.2703 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 7 0 -0.149187 -0.315801 -0.994593 2 6 0 -0.145484 -0.340558 0.539647 3 8 0 0.884149 -0.326613 1.151078 4 1 0 -1.143846 -0.615550 0.879519 5 1 0 0.780915 -0.308190 -1.415182 6 1 0 -0.848352 -0.800230 -1.560185 7 8 0 -0.568071 0.967213 -0.553147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.534445 0.000000 3 O 2.381555 1.197575 0.000000 4 H 2.142777 1.089891 2.066396 0.000000 5 H 1.020805 2.163474 2.568401 3.010785 0.000000 6 H 1.021469 2.261552 3.252203 2.464463 1.708110 7 O 1.420022 1.755860 2.585983 2.211151 2.046831 6 7 6 H 0.000000 7 O 2.053421 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): 20.6039604 6.9506867 6.0835826 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 123.0806806779 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= 4.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.284401 -0.610580 -1.911545 Rot= 1.000000 0.000495 -0.000075 0.000177 Ang= 0.06 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) = -245.080423185 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 0.16911862D+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 7 -0.000064370 0.001053528 0.002127529 2 6 0.000517339 -0.002218736 0.000378380 3 8 0.000317046 -0.000809317 0.000013318 4 1 0.000199761 0.000090890 0.000041100 5 1 -0.000014263 0.000034884 0.000199718 6 1 0.000217494 0.000039308 0.000365829 7 8 -0.001173008 0.001809444 -0.003125875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125875 RMS 0.001121748 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.000433( 1) 3 O 2 0.000280( 2) 1 -0.000338( 7) 4 H 2 -0.000195( 3) 1 0.000217( 8) 3 -0.000056( 12) 0 5 H 1 -0.000095( 4) 2 -0.000340( 9) 3 -0.000062( 13) 0 6 H 1 -0.000374( 5) 2 -0.000362( 10) 3 -0.000138( 14) 0 7 O 1 0.000912( 6) 2 0.009791( 11) 3 -0.001427( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009790570 RMS 0.002576948 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= 7.04D-04 Err= 1.10D-03 PEZero: N= 3 I= 2 D= 7.04D-04 Err= 7.25D-04 PEZero: N= 3 I= 1 D= 1.41D-03 Err= 1.12D-05 PEZero: N= 4 I= 3 D= 3.52D-04 Err= 5.42D-04 PEZero: N= 4 I= 2 D= 1.06D-03 Err= 1.82D-06 PEZero: N= 4 I= 1 D= 1.76D-03 Err= 4.56D-06 Maximum DWI energy std dev = 0.000001365 at pt 1 Maximum DWI gradient std dev = 0.154210610 at pt 1 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 = 0.27013 NET REACTION COORDINATE UP TO THIS POINT = 0.27013 # 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 7 0 -0.148361 -0.308702 -0.977488 2 6 0 -0.140474 -0.359100 0.539165 3 8 0 0.887220 -0.331706 1.152108 4 1 0 -1.143670 -0.606587 0.886823 5 1 0 0.783130 -0.309606 -1.397466 6 1 0 -0.840542 -0.813416 -1.536068 7 8 0 -0.576246 0.980330 -0.571787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517511 0.000000 3 O 2.368150 1.196914 0.000000 4 H 2.134251 1.090192 2.066507 0.000000 5 H 1.021791 2.146167 2.551793 3.003120 0.000000 6 H 1.022674 2.236759 3.231639 2.450523 1.705680 7 O 1.417491 1.793930 2.614380 2.228860 2.047824 6 7 6 H 0.000000 7 O 2.053586 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): 20.7352081 6.8797152 6.0460638 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 122.9428158209 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= 3.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000331 -0.000135 0.001435 Rot= 1.000000 0.000424 -0.000074 0.000143 Ang= 0.05 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) = -245.080944256 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 0.17302234D+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 7 -0.000183417 0.002045595 0.003491788 2 6 0.000807134 -0.003743624 0.000963213 3 8 0.000728744 -0.001578382 0.000202714 4 1 0.000383105 0.000115814 0.000096656 5 1 -0.000025889 0.000104470 0.000343263 6 1 0.000358612 0.000115608 0.000605349 7 8 -0.002068288 0.002940519 -0.005702982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702982 RMS 0.001967884 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.001263( 1) 3 O 2 0.000731( 2) 1 -0.000442( 7) 4 H 2 -0.000352( 3) 1 0.000440( 8) 3 0.000002( 12) 0 5 H 1 -0.000163( 4) 2 -0.000584( 9) 3 -0.000184( 13) 0 6 H 1 -0.000641( 5) 2 -0.000571( 10) 3 -0.000159( 14) 0 7 O 1 0.001320( 6) 2 0.017533( 11) 3 -0.002709( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017532961 RMS 0.004620909 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= 1.41D-03 Err= 3.99D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 2.65D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.34D-07 Maximum DWI energy std dev = 0.000004139 at pt 36 Maximum DWI gradient std dev = 0.107270330 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 7 0 -0.148584 -0.308118 -0.978009 2 6 0 -0.140501 -0.359027 0.540463 3 8 0 0.887440 -0.331994 1.152327 4 1 0 -1.142867 -0.607450 0.887758 5 1 0 0.782996 -0.308375 -1.397558 6 1 0 -0.840427 -0.811543 -1.537141 7 8 0 -0.576283 0.979894 -0.572433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519347 0.000000 3 O 2.369018 1.196566 0.000000 4 H 2.135248 1.089526 2.065918 0.000000 5 H 1.021696 2.147402 2.552132 3.003509 0.000000 6 H 1.022111 2.238550 3.232449 2.452195 1.705333 7 O 1.416472 1.794757 2.615021 2.229985 2.046487 6 7 6 H 0.000000 7 O 2.051750 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): 20.7538021 6.8732401 6.0432902 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 122.9355413183 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= 3.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000027 0.000054 0.000034 Rot= 1.000000 -0.000047 0.000003 -0.000034 Ang= -0.01 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) = -245.080948306 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.17296762D+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 7 0.000128495 0.001877599 0.003987346 2 6 0.001000400 -0.003724188 0.000088206 3 8 0.000945191 -0.001472372 0.000408519 4 1 -0.000006053 0.000139779 0.000157105 5 1 0.000042182 0.000001317 0.000279162 6 1 0.000115508 -0.000205202 0.000360795 7 8 -0.002225723 0.003383068 -0.005281133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281133 RMS 0.001977806 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.000654( 1) 3 O 2 0.001022( 2) 1 -0.000290( 7) 4 H 2 0.000014( 3) 1 0.000330( 8) 3 -0.000266( 12) 0 5 H 1 -0.000077( 4) 2 -0.000524( 9) 3 -0.000001( 13) 0 6 H 1 -0.000190( 5) 2 -0.000592( 10) 3 -0.000374( 14) 0 7 O 1 0.001904( 6) 2 0.016888( 11) 3 -0.002746( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016888132 RMS 0.004464061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001593 Magnitude of corrector gradient = 0.0089879157 Magnitude of analytic gradient = 0.0090634472 Magnitude of difference = 0.0001908968 Angle between gradients (degrees)= 1.1130 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.41D-03 Err= 3.45D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 2.29D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.30D-07 Maximum DWI energy std dev = 0.000004428 at pt 36 Maximum DWI gradient std dev = 0.102141253 at pt 27 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 = 0.27004 NET REACTION COORDINATE UP TO THIS POINT = 0.54017 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 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 7 0 -0.147996 -0.300503 -0.961546 2 6 0 -0.135469 -0.377277 0.540951 3 8 0 0.890760 -0.337430 1.153712 4 1 0 -1.142297 -0.598710 0.895849 5 1 0 0.785032 -0.308734 -1.380302 6 1 0 -0.832585 -0.823488 -1.514313 7 8 0 -0.584583 0.992611 -0.591778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504509 0.000000 3 O 2.356840 1.195914 0.000000 4 H 2.127787 1.090269 2.065934 0.000000 5 H 1.022724 2.131486 2.536381 2.996589 0.000000 6 H 1.023586 2.215669 3.213181 2.440354 1.702825 7 O 1.414029 1.833404 2.644311 2.248640 2.047221 6 7 6 H 0.000000 7 O 2.052021 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): 20.9157133 6.7923891 5.9993319 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 122.7745647727 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= 3.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000312 -0.000050 0.001294 Rot= 1.000000 0.000402 -0.000070 0.000133 Ang= 0.05 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) = -245.081700958 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 0.17500093D+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 7 -0.000204656 0.002768457 0.004365498 2 6 0.001059014 -0.004541995 0.001305712 3 8 0.001213426 -0.002239226 0.000556026 4 1 0.000368245 0.000094853 0.000169189 5 1 -0.000012961 0.000135226 0.000408464 6 1 0.000359368 0.000085055 0.000632250 7 8 -0.002782435 0.003697630 -0.007437140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007437140 RMS 0.002532040 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002031( 1) 3 O 2 0.001328( 2) 1 -0.000311( 7) 4 H 2 -0.000310( 3) 1 0.000570( 8) 3 0.000033( 12) 0 5 H 1 -0.000178( 4) 2 -0.000709( 9) 3 -0.000238( 13) 0 6 H 1 -0.000643( 5) 2 -0.000631( 10) 3 -0.000201( 14) 0 7 O 1 0.001624( 6) 2 0.022770( 11) 3 -0.003844( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022770245 RMS 0.006020785 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= 1.41D-03 Err= 5.12D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.40D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.42D-07 Maximum DWI energy std dev = 0.000005342 at pt 47 Maximum DWI gradient std dev = 0.072305705 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 7 0 -0.148174 -0.300030 -0.961956 2 6 0 -0.135520 -0.377056 0.541987 3 8 0 0.890958 -0.337714 1.153910 4 1 0 -1.141480 -0.599851 0.896604 5 1 0 0.784928 -0.307643 -1.380331 6 1 0 -0.832538 -0.821880 -1.515137 7 8 0 -0.584605 0.992189 -0.592251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505967 0.000000 3 O 2.357564 1.195682 0.000000 4 H 2.128567 1.089655 2.065363 0.000000 5 H 1.022631 2.132451 2.536636 2.996809 0.000000 6 H 1.023079 2.217084 3.213825 2.441565 1.702589 7 O 1.413147 1.833850 2.644808 2.249754 2.046034 6 7 6 H 0.000000 7 O 2.050375 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): 20.9328028 6.7874303 5.9973381 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 122.7713658815 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= 3.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000032 0.000029 0.000066 Rot= 1.000000 -0.000044 0.000002 -0.000038 Ang= -0.01 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) = -245.081704498 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.17500091D+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 7 0.000069620 0.002639521 0.004817972 2 6 0.001300294 -0.004601998 0.000563167 3 8 0.001356632 -0.002117710 0.000699913 4 1 -0.000003948 0.000144000 0.000232864 5 1 0.000051575 0.000037532 0.000347966 6 1 0.000153409 -0.000213216 0.000420190 7 8 -0.002927582 0.004111871 -0.007082072 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082072 RMS 0.002547321 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.001496( 1) 3 O 2 0.001524( 2) 1 -0.000195( 7) 4 H 2 0.000034( 3) 1 0.000481( 8) 3 -0.000272( 12) 0 5 H 1 -0.000096( 4) 2 -0.000652( 9) 3 -0.000064( 13) 0 6 H 1 -0.000246( 5) 2 -0.000657( 10) 3 -0.000418( 14) 0 7 O 1 0.002156( 6) 2 0.022267( 11) 3 -0.003874( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022266811 RMS 0.005896188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001302 Magnitude of corrector gradient = 0.0115978770 Magnitude of analytic gradient = 0.0116732921 Magnitude of difference = 0.0002285635 Angle between gradients (degrees)= 1.0625 Pt 3 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.41D-03 Err= 4.36D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 2.89D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.28D-07 Maximum DWI energy std dev = 0.000005599 at pt 35 Maximum DWI gradient std dev = 0.068204699 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 = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 0.81026 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 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 7 0 -0.147905 -0.291578 -0.946539 2 6 0 -0.130463 -0.394665 0.544317 3 8 0 0.894736 -0.343881 1.155858 4 1 0 -1.140039 -0.592026 0.906014 5 1 0 0.786830 -0.306179 -1.363489 6 1 0 -0.824455 -0.831587 -1.494434 7 8 0 -0.593169 1.004225 -0.612566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.494518 0.000000 3 O 2.347320 1.194821 0.000000 4 H 2.122865 1.090422 2.065020 0.000000 5 H 1.023616 2.118721 2.521939 2.990849 0.000000 6 H 1.024460 2.197505 3.196486 2.432927 1.699836 7 O 1.410286 1.873331 2.675552 2.270060 2.045836 6 7 6 H 0.000000 7 O 2.049729 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): 21.1354831 6.6933951 5.9449932 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 122.5776075397 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= 3.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000333 0.000036 0.001256 Rot= 1.000000 0.000336 -0.000061 0.000090 Ang= 0.04 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) = -245.082595923 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 0.17469134D+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 7 -0.000258242 0.003293565 0.004687701 2 6 0.001165659 -0.004687788 0.001577503 3 8 0.001658108 -0.002794557 0.000956593 4 1 0.000314286 0.000045701 0.000247530 5 1 0.000001994 0.000177076 0.000418366 6 1 0.000338547 0.000077584 0.000590805 7 8 -0.003220353 0.003888419 -0.008478499 ------------------------------------------------------------------- Cartesian Forces: Max 0.008478499 RMS 0.002831784 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002782( 1) 3 O 2 0.001914( 2) 1 -0.000041( 7) 4 H 2 -0.000224( 3) 1 0.000682( 8) 3 0.000094( 12) 0 5 H 1 -0.000168( 4) 2 -0.000739( 9) 3 -0.000311( 13) 0 6 H 1 -0.000602( 5) 2 -0.000588( 10) 3 -0.000192( 14) 0 7 O 1 0.001572( 6) 2 0.025691( 11) 3 -0.004752( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025691266 RMS 0.006823677 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= 1.41D-03 Err= 5.01D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.33D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.22D-07 Maximum DWI energy std dev = 0.000005100 at pt 47 Maximum DWI gradient std dev = 0.054760836 at pt 38 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 = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 1.08038 # 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 7 0 -0.147987 -0.282007 -0.932382 2 6 0 -0.125430 -0.410857 0.549206 3 8 0 0.899251 -0.351268 1.158669 4 1 0 -1.136868 -0.586379 0.917439 5 1 0 0.788709 -0.301866 -1.346729 6 1 0 -0.815991 -0.838250 -1.476078 7 8 0 -0.602130 1.015090 -0.633898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487352 0.000000 3 O 2.339657 1.193720 0.000000 4 H 2.119521 1.090600 2.063794 0.000000 5 H 1.024439 2.107629 2.508322 2.985842 0.000000 6 H 1.025301 2.182044 3.181367 2.428029 1.696909 7 O 1.406343 1.913192 2.708205 2.292880 2.043755 6 7 6 H 0.000000 7 O 2.046918 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): 21.3955266 6.5843787 5.8835984 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 122.3528198122 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= 3.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000453 0.000084 0.001555 Rot= 1.000000 0.000233 -0.000060 -0.000007 Ang= 0.03 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) = -245.083543965 A.U. after 10 cycles NFock= 10 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 0.17190100D+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 7 -0.000333296 0.003567074 0.004677513 2 6 0.001182482 -0.004258292 0.001643324 3 8 0.002036089 -0.003223110 0.001361051 4 1 0.000192494 -0.000031421 0.000326160 5 1 0.000023359 0.000215187 0.000357558 6 1 0.000311115 0.000096950 0.000486730 7 8 -0.003412243 0.003633611 -0.008852336 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852336 RMS 0.002904883 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.003331( 1) 3 O 2 0.002445( 2) 1 0.000313( 7) 4 H 2 -0.000067( 3) 1 0.000749( 8) 3 0.000169( 12) 0 5 H 1 -0.000123( 4) 2 -0.000649( 9) 3 -0.000377( 13) 0 6 H 1 -0.000533( 5) 2 -0.000436( 10) 3 -0.000143( 14) 0 7 O 1 0.001273( 6) 2 0.026472( 11) 3 -0.005412( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026471966 RMS 0.007073492 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= 1.41D-03 Err= 4.52D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.01D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 1.95D-07 Maximum DWI energy std dev = 0.000004039 at pt 36 Maximum DWI gradient std dev = 0.046044177 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 = 0.27014 NET REACTION COORDINATE UP TO THIS POINT = 1.35051 # 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 7 0 -0.148266 -0.271875 -0.918933 2 6 0 -0.120373 -0.425528 0.554860 3 8 0 0.904218 -0.359629 1.162142 4 1 0 -1.133072 -0.581806 0.929745 5 1 0 0.790314 -0.295722 -1.330924 6 1 0 -0.807386 -0.843304 -1.459456 7 8 0 -0.611437 1.025183 -0.655831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.482043 0.000000 3 O 2.333729 1.192863 0.000000 4 H 2.117430 1.091110 2.062504 0.000000 5 H 1.025299 2.098185 2.496484 2.981926 0.000000 6 H 1.026224 2.168869 3.168012 2.425435 1.693815 7 O 1.402180 1.952301 2.742251 2.317017 2.040942 6 7 6 H 0.000000 7 O 2.043392 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): 21.7012907 6.4677892 5.8164425 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 122.1079632714 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= 3.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000455 0.000165 0.001462 Rot= 1.000000 0.000175 -0.000054 -0.000043 Ang= 0.02 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) = -245.084474591 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0032 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 0.16665461D+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 7 -0.000349186 0.003569648 0.004006720 2 6 0.001113764 -0.003435862 0.001928167 3 8 0.002145493 -0.003541834 0.001535296 4 1 0.000183160 -0.000103253 0.000321088 5 1 0.000030076 0.000233668 0.000351517 6 1 0.000306697 0.000114427 0.000455784 7 8 -0.003430004 0.003163206 -0.008598572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008598572 RMS 0.002773462 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.003785( 1) 3 O 2 0.002628( 2) 1 0.000527( 7) 4 H 2 -0.000041( 3) 1 0.000721( 8) 3 0.000299( 12) 0 5 H 1 -0.000114( 4) 2 -0.000644( 9) 3 -0.000409( 13) 0 6 H 1 -0.000520( 5) 2 -0.000380( 10) 3 -0.000115( 14) 0 7 O 1 0.000941( 6) 2 0.025431( 11) 3 -0.005819( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025430637 RMS 0.006853745 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= -0.0002714885 Current lowest Hessian eigenvalue = 0.0005288566 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= 1.41D-03 Err= 6.58D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 4.38D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.50D-07 Maximum DWI energy std dev = 0.000003322 at pt 36 Maximum DWI gradient std dev = 0.047529307 at pt 29 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 = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 1.62063 # 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 7 0 -0.148515 -0.261195 -0.906569 2 6 0 -0.115377 -0.437958 0.561764 3 8 0 0.909708 -0.369336 1.166220 4 1 0 -1.128482 -0.578161 0.943051 5 1 0 0.792430 -0.287914 -1.314865 6 1 0 -0.798106 -0.848035 -1.443868 7 8 0 -0.621319 1.034393 -0.678196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479306 0.000000 3 O 2.329804 1.192005 0.000000 4 H 2.117049 1.091521 2.060978 0.000000 5 H 1.026059 2.090064 2.485190 2.978646 0.000000 6 H 1.027152 2.157972 3.155684 2.424740 1.691207 7 O 1.397944 1.990301 2.777836 2.342219 2.037776 6 7 6 H 0.000000 7 O 2.039864 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): 22.0510037 6.3444207 5.7435880 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 121.8387424554 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= 3.18D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000530 0.000195 0.001557 Rot= 1.000000 0.000138 -0.000037 -0.000098 Ang= 0.02 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) = -245.085336350 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0032 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 0.15941593D+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 7 -0.000359546 0.003200593 0.003531582 2 6 0.000990143 -0.002436485 0.001693948 3 8 0.002251460 -0.003643753 0.001723638 4 1 0.000061382 -0.000125826 0.000310586 5 1 0.000029461 0.000238678 0.000239271 6 1 0.000340292 0.000199892 0.000358912 7 8 -0.003313193 0.002566901 -0.007857937 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857937 RMS 0.002523957 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.003728( 1) 3 O 2 0.002815( 2) 1 0.000773( 7) 4 H 2 0.000074( 3) 1 0.000623( 8) 3 0.000271( 12) 0 5 H 1 -0.000068( 4) 2 -0.000447( 9) 3 -0.000418( 13) 0 6 H 1 -0.000528( 5) 2 -0.000145( 10) 3 -0.000031( 14) 0 7 O 1 0.000621( 6) 2 0.023011( 11) 3 -0.005999( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023011474 RMS 0.006268820 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= 1.41D-03 Err= 7.40D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 4.92D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.30D-07 Maximum DWI energy std dev = 0.000002504 at pt 36 Maximum DWI gradient std dev = 0.050844676 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 = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 1.89075 # 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 7 0 -0.148660 -0.250403 -0.894824 2 6 0 -0.110338 -0.448072 0.569031 3 8 0 0.915635 -0.380352 1.170939 4 1 0 -1.123699 -0.574248 0.956561 5 1 0 0.794467 -0.278374 -1.299833 6 1 0 -0.788250 -0.851330 -1.429934 7 8 0 -0.631798 1.042888 -0.700787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477638 0.000000 3 O 2.327442 1.191428 0.000000 4 H 2.117357 1.092245 2.059718 0.000000 5 H 1.026792 2.083296 2.475842 2.976275 0.000000 6 H 1.027878 2.148964 3.144771 2.425831 1.688253 7 O 1.394157 2.026653 2.814875 2.367255 2.034409 6 7 6 H 0.000000 7 O 2.035730 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): 22.4454707 6.2175742 5.6664853 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 121.5524390308 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= 3.13D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000552 0.000303 0.001484 Rot= 1.000000 0.000090 -0.000024 -0.000108 Ang= 0.02 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) = -245.086094164 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0032 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 0.16553007D+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 7 -0.000233992 0.002930187 0.002624398 2 6 0.000751058 -0.001405213 0.001702243 3 8 0.002076934 -0.003611330 0.001632228 4 1 0.000106517 -0.000120696 0.000237397 5 1 0.000046087 0.000218750 0.000217207 6 1 0.000289218 0.000129308 0.000322762 7 8 -0.003035823 0.001858995 -0.006736235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736235 RMS 0.002175809 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.003572( 1) 3 O 2 0.002618( 2) 1 0.000795( 7) 4 H 2 0.000009( 3) 1 0.000507( 8) 3 0.000287( 12) 0 5 H 1 -0.000044( 4) 2 -0.000421( 9) 3 -0.000382( 13) 0 6 H 1 -0.000440( 5) 2 -0.000175( 10) 3 -0.000080( 14) 0 7 O 1 0.000283( 6) 2 0.019487( 11) 3 -0.005879( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019487467 RMS 0.005388522 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= 1.41D-03 Err= 1.01D-04 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 6.75D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 3.10D-07 Maximum DWI energy std dev = 0.000001465 at pt 36 Maximum DWI gradient std dev = 0.051008949 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 2.16082 # 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 7 0 -0.148336 -0.239212 -0.884249 2 6 0 -0.105471 -0.454835 0.577244 3 8 0 0.922024 -0.393075 1.176143 4 1 0 -1.118394 -0.569336 0.970820 5 1 0 0.797678 -0.267086 -1.284030 6 1 0 -0.776955 -0.856169 -1.416068 7 8 0 -0.643079 1.050151 -0.723191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477936 0.000000 3 O 2.326920 1.190899 0.000000 4 H 2.119263 1.092715 2.058284 0.000000 5 H 1.027396 2.077323 2.466534 2.974397 0.000000 6 H 1.028897 2.141321 3.133775 2.428186 1.686393 7 O 1.390385 2.060374 2.853055 2.391305 2.031117 6 7 6 H 0.000000 7 O 2.032746 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): 22.8877122 6.0892228 5.5868549 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 121.2557037596 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= 3.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000700 0.000341 0.001741 Rot= 1.000000 0.000087 0.000001 -0.000171 Ang= 0.02 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) = -245.086731600 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.17573792D+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 7 -0.000254417 0.002132174 0.002330947 2 6 0.000675878 -0.000643365 0.001213440 3 8 0.001885456 -0.003297661 0.001547758 4 1 -0.000000924 -0.000009620 0.000137802 5 1 0.000033440 0.000178422 0.000043710 6 1 0.000411455 0.000340370 0.000235346 7 8 -0.002750887 0.001299680 -0.005509004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509004 RMS 0.001815444 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002899( 1) 3 O 2 0.002410( 2) 1 0.000851( 7) 4 H 2 0.000045( 3) 1 0.000268( 8) 3 0.000018( 12) 0 5 H 1 0.000015( 4) 2 -0.000106( 9) 3 -0.000312( 13) 0 6 H 1 -0.000571( 5) 2 0.000200( 10) 3 0.000094( 14) 0 7 O 1 0.000110( 6) 2 0.015822( 11) 3 -0.005625( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015821722 RMS 0.004453271 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= 1.41D-03 Err= 8.22D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 5.47D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.76D-07 Maximum DWI energy std dev = 0.000000904 at pt 35 Maximum DWI gradient std dev = 0.072814017 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 2.43091 # 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 7 0 -0.147672 -0.228436 -0.873915 2 6 0 -0.100498 -0.459438 0.585054 3 8 0 0.928553 -0.407021 1.181693 4 1 0 -1.113922 -0.560973 0.983804 5 1 0 0.800575 -0.254626 -1.270166 6 1 0 -0.764947 -0.857821 -1.404896 7 8 0 -0.654926 1.056970 -0.745436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477897 0.000000 3 O 2.327161 1.190660 0.000000 4 H 2.120221 1.093773 2.057806 0.000000 5 H 1.028044 2.072613 2.459922 2.973135 0.000000 6 H 1.029123 2.135439 3.124357 2.432239 1.683109 7 O 1.387833 2.092149 2.892144 2.412196 2.028326 6 7 6 H 0.000000 7 O 2.028155 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): 23.3720328 5.9626126 5.5056428 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 120.9532042610 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= 3.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000660 0.000596 0.001395 Rot= 1.000000 0.000030 0.000022 -0.000068 Ang= 0.01 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) = -245.087243798 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.18405561D+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 7 0.000082766 0.002165924 0.001148376 2 6 0.000201973 0.000063585 0.001385620 3 8 0.001397798 -0.002984910 0.001138076 4 1 0.000297471 0.000045131 0.000023180 5 1 0.000041458 0.000162850 0.000134974 6 1 0.000199529 -0.000012094 0.000253958 7 8 -0.002220994 0.000559514 -0.004084184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084184 RMS 0.001419402 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002547( 1) 3 O 2 0.001782( 2) 1 0.000612( 7) 4 H 2 -0.000277( 3) 1 0.000232( 8) 3 0.000086( 12) 0 5 H 1 -0.000015( 4) 2 -0.000272( 9) 3 -0.000285( 13) 0 6 H 1 -0.000275( 5) 2 -0.000231( 10) 3 -0.000190( 14) 0 7 O 1 -0.000228( 6) 2 0.011433( 11) 3 -0.004921( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011432967 RMS 0.003321379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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= 1.41D-03 Err= 1.52D-04 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 1.01D-04 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 4.59D-07 Maximum DWI energy std dev = 0.000000299 at pt 27 Maximum DWI gradient std dev = 0.073476132 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 7 0 -0.147518 -0.228084 -0.874444 2 6 0 -0.100615 -0.458250 0.585387 3 8 0 0.928664 -0.407486 1.181921 4 1 0 -1.113346 -0.561418 0.983530 5 1 0 0.800798 -0.253979 -1.270360 6 1 0 -0.764687 -0.858807 -1.404030 7 8 0 -0.655071 1.056285 -0.745215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478608 0.000000 3 O 2.327872 1.190734 0.000000 4 H 2.120378 1.093063 2.057391 0.000000 5 H 1.027971 2.073178 2.460406 2.972959 0.000000 6 H 1.029161 2.135232 3.123824 2.431141 1.683576 7 O 1.387053 2.090871 2.892179 2.411543 2.027838 6 7 6 H 0.000000 7 O 2.028209 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): 23.3868862 5.9623601 5.5059192 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 120.9629174411 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= 3.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000061 -0.000019 0.000137 Rot= 1.000000 -0.000007 0.000015 -0.000064 Ang= -0.01 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) = -245.087245764 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.18407804D+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 7 0.000080200 0.001735516 0.001727696 2 6 0.000840400 -0.000277804 0.000954804 3 8 0.001265803 -0.002799746 0.001112090 4 1 -0.000099850 0.000147804 0.000156753 5 1 0.000072356 0.000112834 0.000063910 6 1 0.000238709 0.000060439 0.000105216 7 8 -0.002397618 0.001020957 -0.004120469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004120469 RMS 0.001419178 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002224( 1) 3 O 2 0.001655( 2) 1 0.000713( 7) 4 H 2 0.000098( 3) 1 0.000275( 8) 3 -0.000334( 12) 0 5 H 1 0.000041( 4) 2 -0.000171( 9) 3 -0.000196( 13) 0 6 H 1 -0.000252( 5) 2 0.000085( 10) 3 -0.000128( 14) 0 7 O 1 0.000224( 6) 2 0.011970( 11) 3 -0.004989( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011969566 RMS 0.003432771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006916 Magnitude of corrector gradient = 0.0064068975 Magnitude of analytic gradient = 0.0065034904 Magnitude of difference = 0.0005635789 Angle between gradients (degrees)= 4.9299 Pt 10 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.41D-03 Err= 1.13D-04 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 7.52D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 3.39D-07 Maximum DWI energy std dev = 0.000000275 at pt 28 Maximum DWI gradient std dev = 0.065134356 at pt 59 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 = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 2.70093 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 2 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 7 0 -0.151597 -0.328265 -1.030681 2 6 0 -0.155301 -0.303507 0.544827 3 8 0 0.878851 -0.317453 1.150053 4 1 0 -1.142536 -0.634408 0.867823 5 1 0 0.775985 -0.301887 -1.451441 6 1 0 -0.863389 -0.768312 -1.612936 7 8 0 -0.552122 0.939948 -0.518070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575706 0.000000 3 O 2.411958 1.198317 0.000000 4 H 2.163331 1.090163 2.065458 0.000000 5 H 1.018893 2.202812 2.603574 3.028247 0.000000 6 H 1.019466 2.318054 3.297391 2.500004 1.712069 7 O 1.425325 1.683269 2.532069 2.178964 2.043821 6 7 6 H 0.000000 7 O 2.052747 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): 20.4330495 7.0563544 6.1365053 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 123.2808757071 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= 4.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.005020 -0.000937 -0.016403 Rot= 0.999999 -0.001428 0.000352 -0.000085 Ang= -0.17 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) = -245.080446680 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.15737738D+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 7 -0.000432887 -0.000798166 -0.003198202 2 6 -0.000729826 0.002450269 0.000995754 3 8 -0.000598094 0.000788703 -0.000160293 4 1 0.000211473 -0.000087115 -0.000077392 5 1 -0.000062750 0.000102406 -0.000191226 6 1 0.000059003 0.000373595 -0.000190801 7 8 0.001553081 -0.002829692 0.002822161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198202 RMS 0.001349761 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.000758( 1) 3 O 2 -0.000597( 2) 1 0.000375( 7) 4 H 2 -0.000192( 3) 1 -0.000041( 8) 3 0.000285( 12) 0 5 H 1 0.000023( 4) 2 0.000384( 9) 3 -0.000182( 13) 0 6 H 1 -0.000103( 5) 2 0.000580( 10) 3 0.000447( 14) 0 7 O 1 -0.002039( 6) 2 -0.010002( 11) 3 0.001553( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010002033 RMS 0.002689823 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= 7.04D-04 Err= 1.04D-03 PEZero: N= 3 I= 2 D= 7.04D-04 Err= 6.90D-04 PEZero: N= 3 I= 1 D= 1.41D-03 Err= 6.66D-06 Maximum DWI energy std dev = 0.000001008 at pt 31 Maximum DWI gradient std dev = 0.132270074 at pt 2 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 = 0.27015 NET REACTION COORDINATE UP TO THIS POINT = 0.27015 # 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 7 0 -0.153216 -0.333666 -1.049524 2 6 0 -0.160111 -0.285245 0.549340 3 8 0 0.876536 -0.313175 1.149999 4 1 0 -1.141119 -0.644030 0.863422 5 1 0 0.773146 -0.297105 -1.470119 6 1 0 -0.870721 -0.749530 -1.641412 7 8 0 -0.544249 0.925842 -0.501747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.599612 0.000000 3 O 2.428726 1.198419 0.000000 4 H 2.175233 1.090757 2.064588 0.000000 5 H 1.018029 2.224708 2.622206 3.038121 0.000000 6 H 1.018867 2.349452 3.321941 2.521594 1.713572 7 O 1.428050 1.648963 2.506404 2.164356 2.041782 6 7 6 H 0.000000 7 O 2.052388 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): 20.3944713 7.0905308 6.1522351 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 123.3491844712 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= 4.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000292 0.000363 -0.001490 Rot= 1.000000 -0.000545 0.000070 -0.000193 Ang= -0.07 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) = -245.081145084 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.15039548D+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 7 -0.001010642 -0.001598362 -0.006961992 2 6 -0.001515181 0.005075421 0.002394431 3 8 -0.001152111 0.001618815 -0.000192607 4 1 0.000428265 -0.000170678 -0.000131481 5 1 -0.000130663 0.000236995 -0.000406421 6 1 0.000153261 0.000835194 -0.000393619 7 8 0.003227072 -0.005997385 0.005691689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961992 RMS 0.002844725 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.002070( 1) 3 O 2 -0.001090( 2) 1 0.000949( 7) 4 H 2 -0.000383( 3) 1 -0.000033( 8) 3 0.000565( 12) 0 5 H 1 0.000053( 4) 2 0.000814( 9) 3 -0.000420( 13) 0 6 H 1 -0.000263( 5) 2 0.001263( 10) 3 0.000980( 14) 0 7 O 1 -0.004400( 6) 2 -0.020447( 11) 3 0.003136( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020447421 RMS 0.005523261 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= 1.41D-03 Err= 4.99D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.31D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.51D-07 Maximum DWI energy std dev = 0.000004951 at pt 67 Maximum DWI gradient std dev = 0.094165563 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 7 0 -0.153425 -0.333193 -1.049855 2 6 0 -0.160090 -0.285512 0.550425 3 8 0 0.876636 -0.313266 1.150107 4 1 0 -1.140425 -0.644230 0.864277 5 1 0 0.772922 -0.296043 -1.470297 6 1 0 -0.870541 -0.747610 -1.642172 7 8 0 -0.544233 0.925561 -0.502428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.601004 0.000000 3 O 2.429250 1.197993 0.000000 4 H 2.175963 1.090064 2.063921 0.000000 5 H 1.017973 2.225744 2.622512 3.038481 0.000000 6 H 1.018252 2.350693 3.322364 2.523056 1.713016 7 O 1.427189 1.650080 2.506876 2.165080 2.040584 6 7 6 H 0.000000 7 O 2.050609 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): 20.4104250 7.0851182 6.1501780 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 123.3464567733 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= 4.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= 0.000012 0.000085 -0.000024 Rot= 1.000000 -0.000038 -0.000001 -0.000016 Ang= -0.00 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) = -245.081149017 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 0.15039821D+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 7 -0.000655294 -0.001703633 -0.006733054 2 6 -0.001409391 0.005329192 0.001794801 3 8 -0.000838535 0.001619578 0.000043741 4 1 0.000047093 -0.000256741 -0.000085888 5 1 -0.000082648 0.000144426 -0.000452108 6 1 -0.000150712 0.000539975 -0.000705118 7 8 0.003089487 -0.005672798 0.006137625 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733054 RMS 0.002812531 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.001753( 1) 3 O 2 -0.000700( 2) 1 0.001049( 7) 4 H 2 0.000002( 3) 1 -0.000187( 8) 3 0.000509( 12) 0 5 H 1 0.000114( 4) 2 0.000857( 9) 3 -0.000256( 13) 0 6 H 1 0.000256( 5) 2 0.001308( 10) 3 0.000852( 14) 0 7 O 1 -0.003920( 6) 2 -0.021260( 11) 3 0.003055( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021259950 RMS 0.005685978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000243 Magnitude of corrector gradient = 0.0128073206 Magnitude of analytic gradient = 0.0128886362 Magnitude of difference = 0.0001403481 Angle between gradients (degrees)= 0.5101 Pt 12 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.41D-03 Err= 5.36D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.56D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 2.53D-07 Maximum DWI energy std dev = 0.000004643 at pt 68 Maximum DWI gradient std dev = 0.096668231 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 0.54022 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 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 7 0 -0.155279 -0.338103 -1.069109 2 6 0 -0.164828 -0.267590 0.556287 3 8 0 0.874586 -0.309186 1.150359 4 1 0 -1.138593 -0.654082 0.860904 5 1 0 0.769890 -0.290279 -1.489186 6 1 0 -0.877701 -0.726833 -1.671966 7 8 0 -0.536465 0.911262 -0.486876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.626952 0.000000 3 O 2.446936 1.197929 0.000000 4 H 2.188995 1.091049 2.062917 0.000000 5 H 1.017196 2.249037 2.641688 3.049194 0.000000 6 H 1.018058 2.384156 3.348202 2.547310 1.714218 7 O 1.430109 1.617404 2.482156 2.151597 2.038354 6 7 6 H 0.000000 7 O 2.050423 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): 20.3994573 7.1062194 6.1583959 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 123.3894778866 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= 5.26D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000267 0.000417 -0.001427 Rot= 1.000000 -0.000586 0.000064 -0.000211 Ang= -0.07 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) = -245.082365823 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 0.14307003D+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 7 -0.001578089 -0.002346408 -0.010925848 2 6 -0.002207480 0.007731200 0.003862836 3 8 -0.001503690 0.002475935 0.000035058 4 1 0.000459203 -0.000260945 -0.000131523 5 1 -0.000181346 0.000352481 -0.000671449 6 1 0.000144205 0.001225500 -0.000769892 7 8 0.004867197 -0.009177762 0.008600818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925848 RMS 0.004365685 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.003766( 1) 3 O 2 -0.001278( 2) 1 0.001797( 7) 4 H 2 -0.000386( 3) 1 -0.000031( 8) 3 0.000752( 12) 0 5 H 1 0.000118( 4) 2 0.001318( 9) 3 -0.000625( 13) 0 6 H 1 -0.000222( 5) 2 0.002086( 10) 3 0.001508( 14) 0 7 O 1 -0.006749( 6) 2 -0.030995( 11) 3 0.004627( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030994619 RMS 0.008391287 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= 1.41D-03 Err= 4.95D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.29D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 1.46D-07 Maximum DWI energy std dev = 0.000002051 at pt 63 Maximum DWI gradient std dev = 0.057928418 at pt 56 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 = 0.27015 NET REACTION COORDINATE UP TO THIS POINT = 0.81037 # 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 7 0 -0.157664 -0.341987 -1.089104 2 6 0 -0.169406 -0.250636 0.564436 3 8 0 0.872749 -0.305185 1.150950 4 1 0 -1.135504 -0.663538 0.859555 5 1 0 0.766173 -0.282118 -1.508865 6 1 0 -0.884421 -0.701611 -1.703634 7 8 0 -0.528687 0.896506 -0.472976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.656103 0.000000 3 O 2.465957 1.197105 0.000000 4 H 2.203823 1.091297 2.060682 0.000000 5 H 1.016493 2.274835 2.662048 3.061252 0.000000 6 H 1.017425 2.420489 3.375418 2.575738 1.714168 7 O 1.432178 1.587842 2.458702 2.139533 2.034424 6 7 6 H 0.000000 7 O 2.048180 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): 20.4372144 7.1089881 6.1576546 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 123.4136989776 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= 5.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000265 0.000662 -0.001576 Rot= 1.000000 -0.000664 0.000055 -0.000229 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) = -245.084103800 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 0.13567442D+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 7 -0.002279470 -0.002895862 -0.014957543 2 6 -0.002816085 0.010088108 0.005730081 3 8 -0.001710778 0.003270441 0.000402685 4 1 0.000448713 -0.000392753 -0.000075364 5 1 -0.000257067 0.000495355 -0.000909828 6 1 0.000193871 0.001717237 -0.001097212 7 8 0.006420815 -0.012282526 0.010907182 ------------------------------------------------------------------- Cartesian Forces: Max 0.014957543 RMS 0.005816126 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.006057( 1) 3 O 2 -0.001269( 2) 1 0.002752( 7) 4 H 2 -0.000323( 3) 1 0.000049( 8) 3 0.000994( 12) 0 5 H 1 0.000149( 4) 2 0.001794( 9) 3 -0.000878( 13) 0 6 H 1 -0.000295( 5) 2 0.002945( 10) 3 0.002120( 14) 0 7 O 1 -0.009208( 6) 2 -0.039927( 11) 3 0.005968( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039926973 RMS 0.010889776 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= 1.41D-03 Err= 5.20D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.46D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 9.85D-08 Maximum DWI energy std dev = 0.000002027 at pt 36 Maximum DWI gradient std dev = 0.045731023 at pt 56 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 = 0.27018 NET REACTION COORDINATE UP TO THIS POINT = 1.08055 # 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 7 0 -0.160312 -0.345443 -1.109433 2 6 0 -0.173855 -0.234304 0.573832 3 8 0 0.871089 -0.301231 1.151808 4 1 0 -1.131937 -0.672896 0.859457 5 1 0 0.762166 -0.272924 -1.528626 6 1 0 -0.890697 -0.673974 -1.735778 7 8 0 -0.520978 0.881656 -0.459970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.686984 0.000000 3 O 2.485750 1.196011 0.000000 4 H 2.219867 1.091726 2.058085 0.000000 5 H 1.015847 2.301728 2.682795 3.074173 0.000000 6 H 1.016712 2.457940 3.403083 2.606422 1.713391 7 O 1.434452 1.560323 2.436165 2.128565 2.030157 6 7 6 H 0.000000 7 O 2.045571 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): 20.5032107 7.0991228 6.1498865 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 123.4181030595 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= 5.94D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000240 0.000754 -0.001526 Rot= 1.000000 -0.000694 0.000046 -0.000240 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) = -245.086320069 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.12872326D+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 7 -0.003004914 -0.003123950 -0.018496515 2 6 -0.003365906 0.011775040 0.007781512 3 8 -0.001798936 0.004034497 0.000912437 4 1 0.000497284 -0.000441555 0.000021338 5 1 -0.000314320 0.000667992 -0.001170757 6 1 0.000178718 0.002220942 -0.001493005 7 8 0.007808074 -0.015132967 0.012444991 ------------------------------------------------------------------- Cartesian Forces: Max 0.018496515 RMS 0.007058230 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.008715( 1) 3 O 2 -0.001086( 2) 1 0.003847( 7) 4 H 2 -0.000324( 3) 1 0.000259( 8) 3 0.001113( 12) 0 5 H 1 0.000208( 4) 2 0.002295( 9) 3 -0.001183( 13) 0 6 H 1 -0.000290( 5) 2 0.003862( 10) 3 0.002805( 14) 0 7 O 1 -0.011648( 6) 2 -0.046649( 11) 3 0.007105( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046649325 RMS 0.012871822 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= 1.41D-03 Err= 5.26D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.50D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 7.24D-08 Maximum DWI energy std dev = 0.000002621 at pt 37 Maximum DWI gradient std dev = 0.037879448 at pt 57 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 = 0.27018 NET REACTION COORDINATE UP TO THIS POINT = 1.35073 # 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 7 0 -0.163294 -0.348436 -1.130028 2 6 0 -0.178138 -0.218891 0.584433 3 8 0 0.869605 -0.297219 1.153018 4 1 0 -1.127931 -0.681364 0.860956 5 1 0 0.757689 -0.262463 -1.548851 6 1 0 -0.896673 -0.643208 -1.768910 7 8 0 -0.513290 0.866696 -0.447977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.719413 0.000000 3 O 2.506353 1.194650 0.000000 4 H 2.237271 1.091995 2.054998 0.000000 5 H 1.015388 2.329930 2.704410 3.088399 0.000000 6 H 1.016320 2.496911 3.431780 2.640290 1.711814 7 O 1.436745 1.535154 2.414598 2.118390 2.025416 6 7 6 H 0.000000 7 O 2.042463 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): 20.6010168 7.0760389 6.1349723 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 123.4009600844 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= 6.28D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000226 0.000901 -0.001511 Rot= 1.000000 -0.000725 0.000031 -0.000228 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) = -245.088941663 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.12692461D+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 7 -0.003846752 -0.003201163 -0.021582407 2 6 -0.003679008 0.012811478 0.009724971 3 8 -0.001713949 0.004693179 0.001575563 4 1 0.000427902 -0.000516688 0.000195081 5 1 -0.000393111 0.000838309 -0.001374837 6 1 0.000301761 0.002760530 -0.001717738 7 8 0.008903157 -0.017385646 0.013179367 ------------------------------------------------------------------- Cartesian Forces: Max 0.021582407 RMS 0.008046460 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.011496( 1) 3 O 2 -0.000676( 2) 1 0.005043( 7) 4 H 2 -0.000187( 3) 1 0.000545( 8) 3 0.001214( 12) 0 5 H 1 0.000223( 4) 2 0.002714( 9) 3 -0.001484( 13) 0 6 H 1 -0.000493( 5) 2 0.004652( 10) 3 0.003417( 14) 0 7 O 1 -0.013738( 6) 2 -0.050744( 11) 3 0.008001( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.050743932 RMS 0.014214358 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= 1.41D-03 Err= 5.27D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.51D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 5.77D-08 Maximum DWI energy std dev = 0.000004713 at pt 36 Maximum DWI gradient std dev = 0.036708946 at pt 38 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 = 0.27019 NET REACTION COORDINATE UP TO THIS POINT = 1.62091 # 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 7 0 -0.166618 -0.351032 -1.150903 2 6 0 -0.182254 -0.204372 0.596024 3 8 0 0.868319 -0.293132 1.154638 4 1 0 -1.123760 -0.689329 0.864156 5 1 0 0.752723 -0.250862 -1.569463 6 1 0 -0.902055 -0.609724 -1.802357 7 8 0 -0.505642 0.851714 -0.436951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.753142 0.000000 3 O 2.527838 1.193161 0.000000 4 H 2.256331 1.092479 2.051764 0.000000 5 H 1.015093 2.359170 2.726881 3.104182 0.000000 6 H 1.015963 2.536662 3.460964 2.676898 1.709184 7 O 1.439188 1.512262 2.394076 2.109446 2.020332 6 7 6 H 0.000000 7 O 2.038940 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): 20.7266815 7.0403367 6.1129820 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 123.3583700774 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= 6.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000215 0.001025 -0.001480 Rot= 1.000000 -0.000751 0.000018 -0.000230 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) = -245.091869754 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.12513887D+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 7 -0.004574812 -0.003052040 -0.023840407 2 6 -0.003840875 0.012976988 0.011427569 3 8 -0.001526970 0.005256438 0.002348723 4 1 0.000416019 -0.000475822 0.000389845 5 1 -0.000470121 0.000995756 -0.001521444 6 1 0.000371626 0.003256229 -0.001891259 7 8 0.009625134 -0.018957548 0.013086973 ------------------------------------------------------------------- Cartesian Forces: Max 0.023840407 RMS 0.008700105 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.014166( 1) 3 O 2 -0.000123( 2) 1 0.006335( 7) 4 H 2 -0.000128( 3) 1 0.000927( 8) 3 0.001131( 12) 0 5 H 1 0.000216( 4) 2 0.003030( 9) 3 -0.001763( 13) 0 6 H 1 -0.000668( 5) 2 0.005287( 10) 3 0.004016( 14) 0 7 O 1 -0.015387( 6) 2 -0.052058( 11) 3 0.008524( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.052058143 RMS 0.014875772 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= 1.41D-03 Err= 5.65D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.77D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 6.92D-08 Maximum DWI energy std dev = 0.000006051 at pt 36 Maximum DWI gradient std dev = 0.036422023 at pt 38 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 = 0.27018 NET REACTION COORDINATE UP TO THIS POINT = 1.89109 # 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 7 0 -0.170303 -0.353224 -1.172028 2 6 0 -0.186158 -0.190992 0.608541 3 8 0 0.867254 -0.288911 1.156757 4 1 0 -1.119507 -0.695901 0.869444 5 1 0 0.747220 -0.238125 -1.590476 6 1 0 -0.907043 -0.572891 -1.836264 7 8 0 -0.498055 0.836740 -0.426988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.788015 0.000000 3 O 2.550275 1.191556 0.000000 4 H 2.277284 1.092769 2.048270 0.000000 5 H 1.014986 2.389370 2.750322 3.121768 0.000000 6 H 1.015996 2.577322 3.490981 2.716823 1.705599 7 O 1.441707 1.491922 2.374743 2.101410 2.014882 6 7 6 H 0.000000 7 O 2.034794 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): 20.8816597 6.9918759 6.0837187 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 123.2865763740 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= 6.94D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000212 0.001196 -0.001452 Rot= 1.000000 -0.000770 -0.000002 -0.000201 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) = -245.094991806 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0032 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 0.12335715D+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 7 -0.005381776 -0.002777917 -0.025386756 2 6 -0.003729820 0.012526158 0.012579210 3 8 -0.001174733 0.005656629 0.003248556 4 1 0.000257578 -0.000465818 0.000652882 5 1 -0.000532919 0.001114866 -0.001593415 6 1 0.000601451 0.003686552 -0.001820689 7 8 0.009960219 -0.019740471 0.012320212 ------------------------------------------------------------------- Cartesian Forces: Max 0.025386756 RMS 0.009041896 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.016481( 1) 3 O 2 0.000638( 2) 1 0.007685( 7) 4 H 2 0.000093( 3) 1 0.001350( 8) 3 0.001021( 12) 0 5 H 1 0.000190( 4) 2 0.003205( 9) 3 -0.001974( 13) 0 6 H 1 -0.001062( 5) 2 0.005639( 10) 3 0.004389( 14) 0 7 O 1 -0.016443( 6) 2 -0.050881( 11) 3 0.008726( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.050881155 RMS 0.014912529 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= 1.41D-03 Err= 5.59D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.73D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 8.90D-08 Maximum DWI energy std dev = 0.000006650 at pt 36 Maximum DWI gradient std dev = 0.041343755 at pt 38 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 = 0.27018 NET REACTION COORDINATE UP TO THIS POINT = 2.16127 # 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 7 0 -0.174386 -0.355014 -1.193473 2 6 0 -0.189841 -0.178658 0.621699 3 8 0 0.866439 -0.284552 1.159471 4 1 0 -1.115498 -0.701576 0.876982 5 1 0 0.741221 -0.224460 -1.611745 6 1 0 -0.911247 -0.533593 -1.869668 7 8 0 -0.490544 0.821809 -0.418002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.823784 0.000000 3 O 2.573835 1.190017 0.000000 4 H 2.300560 1.093368 2.044941 0.000000 5 H 1.015053 2.420175 2.774694 3.141465 0.000000 6 H 1.015920 2.617883 3.521061 2.759351 1.700805 7 O 1.444376 1.473884 2.356662 2.094815 2.009215 6 7 6 H 0.000000 7 O 2.030133 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): 21.0626024 6.9315716 6.0474243 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 123.1831258821 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= 7.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000209 0.001326 -0.001391 Rot= 1.000000 -0.000779 -0.000020 -0.000194 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) = -245.098191976 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0032 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 0.12153210D+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 7 -0.005876889 -0.002290921 -0.025920927 2 6 -0.003487923 0.011322367 0.013183754 3 8 -0.000782243 0.005929336 0.004192769 4 1 0.000191150 -0.000298809 0.000899940 5 1 -0.000582636 0.001177473 -0.001587246 6 1 0.000662175 0.003973802 -0.001752177 7 8 0.009876366 -0.019813247 0.010983887 ------------------------------------------------------------------- Cartesian Forces: Max 0.025920927 RMS 0.009035474 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.018276( 1) 3 O 2 0.001455( 2) 1 0.009075( 7) 4 H 2 0.000183( 3) 1 0.001825( 8) 3 0.000670( 12) 0 5 H 1 0.000144( 4) 2 0.003232( 9) 3 -0.002085( 13) 0 6 H 1 -0.001273( 5) 2 0.005755( 10) 3 0.004719( 14) 0 7 O 1 -0.016932( 6) 2 -0.047537( 11) 3 0.008468( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047537138 RMS 0.014404479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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= 1.41D-03 Err= 5.98D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.99D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 1.01D-07 Maximum DWI energy std dev = 0.000006475 at pt 36 Maximum DWI gradient std dev = 0.042811709 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 = 0.27017 NET REACTION COORDINATE UP TO THIS POINT = 2.43144 # 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 7 0 -0.178882 -0.356344 -1.215175 2 6 0 -0.193209 -0.167715 0.635408 3 8 0 0.865900 -0.279994 1.162910 4 1 0 -1.111799 -0.704931 0.887324 5 1 0 0.734722 -0.210079 -1.633169 6 1 0 -0.915174 -0.490913 -1.902913 7 8 0 -0.483154 0.806946 -0.410138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.860226 0.000000 3 O 2.598593 1.188519 0.000000 4 H 2.326445 1.093559 2.041522 0.000000 5 H 1.015275 2.451385 2.800028 3.163448 0.000000 6 H 1.016474 2.658714 3.551898 2.805332 1.695224 7 O 1.447035 1.458492 2.340057 2.089109 2.003340 6 7 6 H 0.000000 7 O 2.024712 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): 21.2729926 6.8593789 6.0038948 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 123.0444312907 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= 7.52D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634767/Gau-144207.chk" B after Tr= -0.000217 0.001522 -0.001330 Rot= 1.000000 -0.000774 -0.000048 -0.000130 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) = -245.101360287 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0032 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 0.11968447D+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 7 -0.006579134 -0.001716374 -0.025957333 2 6 -0.002957883 0.009955549 0.012987187 3 8 -0.000264390 0.005983870 0.005179976 4 1 -0.000109571 -0.000258861 0.001199705 5 1 -0.000577272 0.001169492 -0.001507005 6 1 0.001018137 0.004094371 -0.001308842 7 8 0.009470113 -0.019228047 0.009406312 ------------------------------------------------------------------- Cartesian Forces: Max 0.025957333 RMS 0.008815936 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.019367( 1) 3 O 2 0.002403( 2) 1 0.010405( 7) 4 H 2 0.000537( 3) 1 0.002240( 8) 3 0.000423( 12) 0 5 H 1 0.000115( 4) 2 0.003087( 9) 3 -0.002071( 13) 0 6 H 1 -0.001823( 5) 2 0.005443( 10) 3 0.004569( 14) 0 7 O 1 -0.016820( 6) 2 -0.042929( 11) 3 0.007941( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.042928718 RMS 0.013542767 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= 1.41D-03 Err= 5.26D-05 PEZero: N= 3 I= 2 D= 1.41D-03 Err= 3.51D-05 PEZero: N= 3 I= 1 D= 2.81D-03 Err= 1.03D-07 Maximum DWI energy std dev = 0.000005566 at pt 36 Maximum DWI gradient std dev = 0.054155737 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 = 0.27016 NET REACTION COORDINATE UP TO THIS POINT = 2.70160 # 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 -245.080228 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02114 -2.70160 2 -0.01797 -2.43144 3 -0.01477 -2.16127 4 -0.01164 -1.89109 5 -0.00872 -1.62091 6 -0.00609 -1.35073 7 -0.00388 -1.08055 8 -0.00214 -0.81037 9 -0.00092 -0.54022 10 -0.00022 -0.27015 11 0.00000 0.00000 12 -0.00020 0.27013 13 -0.00072 0.54017 14 -0.00148 0.81026 15 -0.00237 1.08038 16 -0.00332 1.35051 17 -0.00425 1.62063 18 -0.00511 1.89075 19 -0.00587 2.16082 20 -0.00651 2.43091 21 -0.00702 2.70093 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 25 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 7 0 -0.178882 -0.356344 -1.215175 2 6 0 -0.193209 -0.167715 0.635408 3 8 0 0.865900 -0.279994 1.162910 4 1 0 -1.111799 -0.704931 0.887324 5 1 0 0.734722 -0.210079 -1.633169 6 1 0 -0.915174 -0.490913 -1.902913 7 8 0 -0.483154 0.806946 -0.410138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.860226 0.000000 3 O 2.598593 1.188519 0.000000 4 H 2.326445 1.093559 2.041522 0.000000 5 H 1.015275 2.451385 2.800028 3.163448 0.000000 6 H 1.016474 2.658714 3.551898 2.805332 1.695224 7 O 1.447035 1.458492 2.340057 2.089109 2.003340 6 7 6 H 0.000000 7 O 2.024712 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): 21.2729926 6.8593789 6.0038948 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18821 -19.12403 -14.40260 -10.31662 -1.13045 Alpha occ. eigenvalues -- -1.05209 -0.84141 -0.62781 -0.57427 -0.52386 Alpha occ. eigenvalues -- -0.49834 -0.46358 -0.39914 -0.32828 -0.30559 Alpha occ. eigenvalues -- -0.28883 Alpha virt. eigenvalues -- -0.02022 0.00623 0.01887 0.02845 0.04927 Alpha virt. eigenvalues -- 0.07244 0.08406 0.09389 0.11813 0.13063 Alpha virt. eigenvalues -- 0.15142 0.17332 0.18909 0.20685 0.22457 Alpha virt. eigenvalues -- 0.23869 0.25321 0.26761 0.28008 0.29773 Alpha virt. eigenvalues -- 0.30267 0.32595 0.42099 0.47603 0.51102 Alpha virt. eigenvalues -- 0.51931 0.56001 0.62202 0.63654 0.67815 Alpha virt. eigenvalues -- 0.69051 0.72440 0.76966 0.86981 0.88267 Alpha virt. eigenvalues -- 0.89154 0.94686 1.00817 1.01107 1.04717 Alpha virt. eigenvalues -- 1.05345 1.09599 1.11975 1.14270 1.18970 Alpha virt. eigenvalues -- 1.26884 1.34599 1.37192 1.38114 1.50781 Alpha virt. eigenvalues -- 1.54226 1.56447 1.61148 1.63555 1.69797 Alpha virt. eigenvalues -- 1.70978 1.71715 1.74547 1.87341 2.01537 Alpha virt. eigenvalues -- 2.11327 2.13778 2.17424 2.24671 2.26809 Alpha virt. eigenvalues -- 2.29901 2.40395 2.45104 2.49293 2.54372 Alpha virt. eigenvalues -- 2.62960 2.70445 2.77140 2.83520 2.98584 Alpha virt. eigenvalues -- 3.20040 3.34041 3.38809 3.44662 3.52816 Alpha virt. eigenvalues -- 3.80084 3.93506 3.99541 4.34449 4.70977 Alpha virt. eigenvalues -- 4.85623 4.88634 4.95779 4.99762 5.05234 Alpha virt. eigenvalues -- 5.08798 5.19975 5.26110 5.41155 5.49622 Alpha virt. eigenvalues -- 6.04699 6.77988 6.82949 6.89997 6.94099 Alpha virt. eigenvalues -- 6.96889 7.07000 7.13844 7.20944 7.26525 Alpha virt. eigenvalues -- 7.38457 24.03730 35.52702 49.91608 49.97837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.707621 -0.077916 -0.019699 0.001030 0.357026 0.337701 2 C -0.077916 4.597348 0.436060 0.452736 0.015731 0.015946 3 O -0.019699 0.436060 8.057196 -0.060685 -0.001964 0.004424 4 H 0.001030 0.452736 -0.060685 0.570883 -0.000987 0.000512 5 H 0.357026 0.015731 -0.001964 -0.000987 0.447032 -0.034243 6 H 0.337701 0.015946 0.004424 0.000512 -0.034243 0.481352 7 O 0.051675 0.155649 -0.000094 -0.076094 -0.038514 -0.049121 7 1 N 0.051675 2 C 0.155649 3 O -0.000094 4 H -0.076094 5 H -0.038514 6 H -0.049121 7 O 8.200225 Mulliken charges: 1 1 N -0.357438 2 C 0.404447 3 O -0.415237 4 H 0.112605 5 H 0.255918 6 H 0.243430 7 O -0.243725 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.141910 2 C 0.517052 3 O -0.415237 7 O -0.243725 APT charges: 1 1 N -0.818354 2 C 0.038379 3 O -0.339494 4 H 0.342878 5 H 0.462344 6 H 0.570239 7 O -0.255991 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.214229 2 C 0.381257 3 O -0.339494 7 O -0.255991 Electronic spatial extent (au): = 231.3895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8254 Y= -1.0503 Z= -2.9769 Tot= 3.6465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1505 YY= -25.3807 ZZ= -19.6409 XY= 1.6948 XZ= -2.8933 YZ= 1.9426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4264 YY= -2.6567 ZZ= 3.0832 XY= 1.6948 XZ= -2.8933 YZ= 1.9426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3152 YYY= 2.3819 ZZZ= -12.0194 XYY= 0.4260 XXY= -0.7438 XXZ= -4.1401 XZZ= -4.0684 YZZ= -0.6564 YYZ= 1.6419 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.2960 YYYY= -57.4059 ZZZZ= -141.8401 XXXY= 8.7529 XXXZ= -22.6801 YYYX= 7.1254 YYYZ= 5.3420 ZZZX= -21.0605 ZZZY= 11.9305 XXYY= -20.4743 XXZZ= -31.8007 YYZZ= -35.1081 XXYZ= 3.2358 YYXZ= -7.9940 ZZXY= 5.1388 N-N= 1.230444312907D+02 E-N=-8.227103020333D+02 KE= 2.443278253962D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.033 -1.577 36.672 7.644 1.158 52.081 This type of calculation cannot be archived. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 20 minutes 1.2 seconds. Elapsed time: 0 days 0 hours 19 minutes 59.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:05:35 2024.