Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634781/Gau-146051.inp" -scrdir="/scratch/webmo-5066/634781/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 146052. 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 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 5 A4 2 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.33514 B2 1.00487 B3 1.00487 B4 1.28215 B5 1.50485 B6 1.28215 A1 119.87831 A2 119.87831 A3 124.95362 A4 55.04638 A5 124.95362 D1 180. D2 180. D3 180. D4 0. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.335141 3 1 0 0.871307 0.000000 1.835726 4 1 0 -0.871307 0.000000 1.835726 5 8 0 -1.050874 0.000000 -0.734563 6 1 0 0.000000 0.000000 -1.504848 7 8 0 1.050874 0.000000 -0.734563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335141 0.000000 3 H 2.032010 1.004869 0.000000 4 H 2.032010 1.004869 1.742614 0.000000 5 O 1.282154 2.321209 3.209543 2.576554 0.000000 6 H 1.504848 2.839989 3.452334 3.452334 1.302949 7 O 1.282154 2.321209 2.576554 3.209543 2.101748 6 7 6 H 0.000000 7 O 1.302949 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C2V[C2(HCN),SGV(H2O2)] Deg. of freedom 6 Full point group C2V NOp 4 Rotational constants (GHZ): 13.7116047 9.8734873 5.7401241 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 124.8596075253 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= 6.31D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.177062622 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.12171579D+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= 2.28D-01 1.77D-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= 1.34D-01 1.81D-01. 18 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.53D-03 1.24D-02. 18 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.46D-05 6.84D-04. 18 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 8.88D-08 9.60D-05. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 3.00D-10 6.30D-06. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 4.01D-13 1.63D-07. 1 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 3.82D-16 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 116 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 -- -19.13592 -19.13589 -14.37258 -10.34338 -1.14005 Alpha occ. eigenvalues -- -0.98998 -0.95600 -0.64543 -0.57952 -0.51890 Alpha occ. eigenvalues -- -0.47827 -0.45233 -0.44118 -0.32159 -0.30986 Alpha occ. eigenvalues -- -0.29933 Alpha virt. eigenvalues -- -0.01634 0.02026 0.02690 0.04387 0.06164 Alpha virt. eigenvalues -- 0.08233 0.08436 0.09751 0.12962 0.14176 Alpha virt. eigenvalues -- 0.17842 0.19803 0.20113 0.21751 0.22593 Alpha virt. eigenvalues -- 0.24351 0.26244 0.27379 0.27749 0.31002 Alpha virt. eigenvalues -- 0.34711 0.40166 0.42102 0.46820 0.48901 Alpha virt. eigenvalues -- 0.55168 0.62103 0.62800 0.66270 0.68063 Alpha virt. eigenvalues -- 0.68082 0.69932 0.75546 0.77380 0.91268 Alpha virt. eigenvalues -- 0.96414 0.98212 1.03189 1.05302 1.06351 Alpha virt. eigenvalues -- 1.06358 1.09950 1.10155 1.14376 1.15550 Alpha virt. eigenvalues -- 1.22662 1.32617 1.36797 1.49850 1.53509 Alpha virt. eigenvalues -- 1.57038 1.57615 1.62343 1.66312 1.74625 Alpha virt. eigenvalues -- 1.74777 1.77225 1.78285 1.79340 1.80776 Alpha virt. eigenvalues -- 2.08117 2.15588 2.17829 2.23287 2.27805 Alpha virt. eigenvalues -- 2.39865 2.58427 2.59761 2.65698 2.71007 Alpha virt. eigenvalues -- 2.71931 2.76359 2.80385 2.91952 3.21987 Alpha virt. eigenvalues -- 3.25925 3.26520 3.37412 3.42006 3.54106 Alpha virt. eigenvalues -- 3.63824 3.79254 3.81383 4.79948 4.82029 Alpha virt. eigenvalues -- 4.90099 4.91806 4.97012 4.97070 5.01768 Alpha virt. eigenvalues -- 5.06028 5.21372 5.36815 5.45103 5.92696 Alpha virt. eigenvalues -- 5.94577 6.75627 6.79951 6.92053 6.95478 Alpha virt. eigenvalues -- 7.01898 7.03566 7.19461 7.21623 7.26187 Alpha virt. eigenvalues -- 7.43067 24.05612 35.61632 49.93679 50.00322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326358 0.478220 -0.020478 -0.020478 0.317264 -0.050573 2 N 0.478220 6.286528 0.372051 0.372051 -0.059288 0.004088 3 H -0.020478 0.372051 0.419092 -0.021933 0.004373 -0.001234 4 H -0.020478 0.372051 -0.021933 0.419092 -0.001352 -0.001234 5 O 0.317264 -0.059288 0.004373 -0.001352 8.300149 0.151083 6 H -0.050573 0.004088 -0.001234 -0.001234 0.151083 0.400878 7 O 0.317264 -0.059288 -0.001352 0.004373 -0.160760 0.151083 7 1 C 0.317264 2 N -0.059288 3 H -0.001352 4 H 0.004373 5 O -0.160760 6 H 0.151083 7 O 8.300149 Mulliken charges: 1 1 C 0.652425 2 N -0.394360 3 H 0.249481 4 H 0.249481 5 O -0.551469 6 H 0.345911 7 O -0.551469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.652425 2 N 0.104602 5 O -0.551469 7 O -0.205558 APT charges: 1 1 C 0.373708 2 N -0.772791 3 H 0.542647 4 H 0.542647 5 O -0.535853 6 H 0.385495 7 O -0.535853 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373708 2 N 0.312503 5 O -0.535853 7 O -0.150358 Electronic spatial extent (au): = 226.9429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.2166 Tot= 3.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0556 YY= -24.5379 ZZ= -16.8372 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2454 YY= -1.7276 ZZ= 5.9731 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.7391 XYY= -0.0000 XXY= 0.0000 XXZ= 9.0869 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2392 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.1727 YYYY= -23.1691 ZZZZ= -113.1067 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0884 XXZZ= -35.0199 YYZZ= -31.0280 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.248596075253D+02 E-N=-8.263785182823D+02 KE= 2.443568574809D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.085 0.000 27.057 -0.000 0.000 48.337 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000002 0.000000000 -0.000067589 2 7 -0.000000000 0.000000000 0.000038536 3 1 -0.000004925 0.000000000 0.000009807 4 1 0.000004924 -0.000000000 0.000009807 5 8 -0.000004252 -0.000000000 0.000006905 6 1 0.000000002 0.000000000 -0.000004370 7 8 0.000004249 -0.000000000 0.000006905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067589 RMS 0.000017518 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000058( 1) 3 H 2 0.000001( 2) 1 0.000021( 7) 4 H 2 0.000001( 3) 1 0.000021( 8) 3 0.000000( 12) 0 5 O 1 -0.000000( 4) 2 -0.000020( 9) 3 -0.000000( 13) 0 6 H 1 0.000004( 5) 5 0.000000( 10) 2 0.000000( 14) 0 7 O 1 -0.000000( 6) 2 -0.000020( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000058150 RMS 0.000018324 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 0.1046 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003481 -0.000000 0.042921 2 7 0 -0.000404 0.000000 1.378062 3 1 0 0.871236 0.000000 1.878048 4 1 0 -0.871378 0.000000 1.879247 5 8 0 -1.050337 0.000000 -0.693444 6 1 0 -0.052728 0.000000 -1.461927 7 8 0 1.051411 0.000000 -0.689839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335147 0.000000 3 H 2.029947 1.004859 0.000000 4 H 2.034077 1.004879 1.742614 0.000000 5 O 1.285600 2.322391 3.210142 2.578908 0.000000 6 H 1.505897 2.840471 3.465420 3.440004 1.259282 7 O 1.278708 2.320028 2.574200 3.208944 2.101751 6 7 6 H 0.000000 7 O 1.347309 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7108722 9.8732762 5.7399244 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 124.8637684851 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= 6.31D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001537 0.000000 0.081110 Rot= 1.000000 0.000000 -0.000401 -0.000000 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) = -245.177819674 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.12004540D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010925391 -0.000000000 -0.000323887 2 7 -0.001481397 0.000000000 0.000084032 3 1 -0.000018142 0.000000000 -0.000147974 4 1 -0.000020417 -0.000000000 0.000166485 5 8 0.002054245 0.000000000 -0.007436394 6 1 -0.013793606 0.000000000 0.000091550 7 8 0.002333925 0.000000000 0.007566188 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793606 RMS 0.004547146 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000103( 1) 3 H 2 -0.000089( 2) 1 -0.000226( 7) 4 H 2 0.000101( 3) 1 0.000255( 8) 3 0.000000( 12) 0 5 O 1 0.002577( 4) 2 -0.021606( 9) 3 0.000000( 13) 0 6 H 1 -0.000092( 5) 5 -0.039226( 10) 2 0.000000( 14) 0 7 O 1 -0.002422( 6) 2 -0.018265( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039225575 RMS 0.012521331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.72D-04 Err= 7.81D-04 PEZero: N= 3 I= 2 D= 2.72D-04 Err= 5.21D-04 PEZero: N= 3 I= 1 D= 5.45D-04 Err= 1.28D-08 Maximum DWI energy std dev = 0.000001350 at pt 1 Maximum DWI gradient std dev = 0.004710482 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 = 0.10459 NET REACTION COORDINATE UP TO THIS POINT = 0.10459 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006987 -0.000000 0.042820 2 7 0 -0.000811 0.000000 1.378081 3 1 0 0.871160 0.000000 1.877481 4 1 0 -0.871454 -0.000000 1.879874 5 8 0 -1.049855 0.000000 -0.695230 6 1 0 -0.105414 -0.000000 -1.461661 7 8 0 1.051984 0.000000 -0.688014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335284 0.000000 3 H 2.027998 1.004856 0.000000 4 H 2.036278 1.004896 1.742616 0.000000 5 O 1.289043 2.323599 3.210785 2.581276 0.000000 6 H 1.508675 2.841668 3.479018 3.428218 1.216301 7 O 1.275201 2.318864 2.571860 3.208374 2.101851 6 7 6 H 0.000000 7 O 1.392156 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7075432 9.8727963 5.7391787 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 124.8757332821 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= 6.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001601 -0.000000 0.000008 Rot= 1.000000 0.000000 -0.000401 -0.000000 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) = -245.180025396 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.11965180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021339648 0.000000000 -0.000861501 2 7 -0.002900288 -0.000000000 0.000130372 3 1 -0.000026839 -0.000000000 -0.000300584 4 1 -0.000056003 0.000000000 0.000301723 5 8 0.003420396 -0.000000000 -0.014130447 6 1 -0.026368471 0.000000000 0.000147429 7 8 0.004591557 -0.000000000 0.014713009 ------------------------------------------------------------------- Cartesian Forces: Max 0.026368471 RMS 0.008753172 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000132( 1) 3 H 2 -0.000173( 2) 1 -0.000470( 7) 4 H 2 0.000199( 3) 1 0.000444( 8) 3 -0.000000( 12) 0 5 O 1 0.005292( 4) 2 -0.042176( 9) 3 -0.000000( 13) 0 6 H 1 -0.000147( 5) 5 -0.074985( 10) 2 0.000000( 14) 0 7 O 1 -0.004666( 6) 2 -0.035592( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.074985354 RMS 0.024109076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 3.45D-06 Maximum DWI energy std dev = 0.000006052 at pt 49 Maximum DWI gradient std dev = 0.003465885 at pt 37 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.20915 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010591 0.000000 0.042647 2 7 0 -0.001231 -0.000000 1.378098 3 1 0 0.871100 -0.000000 1.876880 4 1 0 -0.871574 0.000000 1.880460 5 8 0 -1.049457 -0.000000 -0.696997 6 1 0 -0.158017 0.000000 -1.461366 7 8 0 1.052576 -0.000000 -0.686150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335504 0.000000 3 H 2.026052 1.004861 0.000000 4 H 2.038572 1.004920 1.742678 0.000000 5 O 1.292585 2.324822 3.211446 2.583588 0.000000 6 H 1.513434 2.843790 3.493275 3.417158 1.174276 7 O 1.271564 2.317678 2.569447 3.207778 2.102061 6 7 6 H 0.000000 7 O 1.437531 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7014490 9.8722287 5.7379184 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 124.8947337766 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= 6.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001600 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000400 0.000000 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) = -245.183488719 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.11933385D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030674680 -0.000000000 -0.001814988 2 7 -0.004185411 0.000000000 0.000190061 3 1 -0.000041903 0.000000000 -0.000424061 4 1 -0.000097295 -0.000000000 0.000407309 5 8 0.003605021 0.000000000 -0.019287569 6 1 -0.036575819 -0.000000000 -0.000121117 7 8 0.006620727 0.000000000 0.021050364 ------------------------------------------------------------------- Cartesian Forces: Max 0.036575819 RMS 0.012289958 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000173( 1) 3 H 2 -0.000248( 2) 1 -0.000659( 7) 4 H 2 0.000287( 3) 1 0.000579( 8) 3 0.000000( 12) 0 5 O 1 0.008095( 4) 2 -0.060706( 9) 3 0.000000( 13) 0 6 H 1 0.000121( 5) 5 -0.104013( 10) 2 -0.000000( 14) 0 7 O 1 -0.006634( 6) 2 -0.050994( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.104012507 RMS 0.033876869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 5.84D-06 Maximum DWI energy std dev = 0.000013500 at pt 36 Maximum DWI gradient std dev = 0.004437565 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.31372 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014351 -0.000000 0.042379 2 7 0 -0.001672 0.000000 1.378117 3 1 0 0.871030 -0.000000 1.876273 4 1 0 -0.871730 0.000000 1.881027 5 8 0 -1.049188 0.000000 -0.698723 6 1 0 -0.210480 -0.000000 -1.461688 7 8 0 1.053191 0.000000 -0.684217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335833 0.000000 3 H 2.024121 1.004873 0.000000 4 H 2.041021 1.004947 1.742767 0.000000 5 O 1.296282 2.326059 3.212140 2.585846 0.000000 6 H 1.520779 2.847471 3.508796 3.407491 1.133820 7 O 1.267726 2.316453 2.566962 3.207148 2.102428 6 7 6 H 0.000000 7 O 1.483686 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6920509 9.8713558 5.7359748 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 124.9168081401 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= 6.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001597 -0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000398 -0.000000 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) = -245.187904291 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.11884135D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038441550 0.000000000 -0.003291986 2 7 -0.005281232 -0.000000000 0.000226457 3 1 -0.000063030 0.000000000 -0.000510518 4 1 -0.000149270 -0.000000000 0.000466256 5 8 0.002112612 -0.000000000 -0.022138455 6 1 -0.043423380 0.000000000 -0.001033439 7 8 0.008362750 -0.000000000 0.026281686 ------------------------------------------------------------------- Cartesian Forces: Max 0.043423380 RMS 0.014894761 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000182( 1) 3 H 2 -0.000309( 2) 1 -0.000781( 7) 4 H 2 0.000362( 3) 1 0.000626( 8) 3 0.000000( 12) 0 5 O 1 0.010952( 4) 2 -0.076589( 9) 3 -0.000000( 13) 0 6 H 1 0.001033( 5) 5 -0.123485( 10) 2 0.000000( 14) 0 7 O 1 -0.008203( 6) 2 -0.063800( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.123485263 RMS 0.041129466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.29D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 8.61D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 1.54D-08 Maximum DWI energy std dev = 0.000019940 at pt 71 Maximum DWI gradient std dev = 0.007125723 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.41828 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018342 0.000000 0.041971 2 7 0 -0.002144 -0.000000 1.378133 3 1 0 0.870938 -0.000000 1.875662 4 1 0 -0.871934 0.000000 1.881565 5 8 0 -1.049121 -0.000000 -0.700363 6 1 0 -0.262684 0.000000 -1.463398 7 8 0 1.053851 -0.000000 -0.682172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336319 0.000000 3 H 2.022212 1.004891 0.000000 4 H 2.043697 1.004977 1.742882 0.000000 5 O 1.300207 2.327297 3.212870 2.588001 0.000000 6 H 1.531376 2.853451 3.526247 3.399995 1.095767 7 O 1.263592 2.315164 2.564366 3.206462 2.103051 6 7 6 H 0.000000 7 O 1.530875 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6782079 9.8701250 5.7331287 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 124.9364202603 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= 6.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001591 0.000000 -0.000057 Rot= 1.000000 -0.000000 -0.000393 0.000000 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) = -245.192881648 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.12226408D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044193012 -0.000000000 -0.005360533 2 7 -0.006140608 0.000000000 0.000185173 3 1 -0.000095400 0.000000000 -0.000551396 4 1 -0.000210771 -0.000000000 0.000466167 5 8 -0.001371347 0.000000000 -0.022021045 6 1 -0.046243158 -0.000000000 -0.002924244 7 8 0.009868272 0.000000000 0.030205879 ------------------------------------------------------------------- Cartesian Forces: Max 0.046243158 RMS 0.016422458 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000100( 1) 3 H 2 -0.000357( 2) 1 -0.000818( 7) 4 H 2 0.000415( 3) 1 0.000568( 8) 3 0.000000( 12) 0 5 O 1 0.013740( 4) 2 -0.089677( 9) 3 0.000000( 13) 0 6 H 1 0.002924( 5) 5 -0.131504( 10) 2 -0.000000( 14) 0 7 O 1 -0.009217( 6) 2 -0.073683( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.131504008 RMS 0.045495816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.54D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.69D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 2.80D-08 Maximum DWI energy std dev = 0.000024481 at pt 71 Maximum DWI gradient std dev = 0.010532879 at pt 29 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.52284 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022656 -0.000000 0.041348 2 7 0 -0.002661 0.000000 1.378141 3 1 0 0.870803 -0.000000 1.875050 4 1 0 -0.872206 0.000000 1.882050 5 8 0 -1.049368 0.000000 -0.701843 6 1 0 -0.314363 -0.000000 -1.467641 7 8 0 1.054594 0.000000 -0.679957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337032 0.000000 3 H 2.020350 1.004916 0.000000 4 H 2.046696 1.005005 1.743023 0.000000 5 O 1.304442 2.328503 3.213632 2.589959 0.000000 6 H 1.546167 2.862801 3.546576 3.395824 1.061452 7 O 1.259038 2.313775 2.561609 3.205689 2.104077 6 7 6 H 0.000000 7 O 1.579396 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6582372 9.8685013 5.7290700 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 124.9447518200 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= 6.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001578 -0.000000 -0.000134 Rot= 1.000000 0.000000 -0.000385 -0.000000 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) = -245.198002330 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0031 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 0.12277141D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047525215 0.000000000 -0.008050527 2 7 -0.006724338 -0.000000000 0.000001742 3 1 -0.000144293 0.000000000 -0.000540366 4 1 -0.000279846 -0.000000000 0.000396951 5 8 -0.006677208 -0.000000000 -0.018729272 6 1 -0.045001105 0.000000000 -0.005772748 7 8 0.011301576 -0.000000000 0.032694220 ------------------------------------------------------------------- Cartesian Forces: Max 0.047525215 RMS 0.016930748 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000142( 1) 3 H 2 -0.000394( 2) 1 -0.000753( 7) 4 H 2 0.000440( 3) 1 0.000389( 8) 3 0.000000( 12) 0 5 O 1 0.016203( 4) 2 -0.100047( 9) 3 -0.000000( 13) 0 6 H 1 0.005773( 5) 5 -0.127972( 10) 2 0.000000( 14) 0 7 O 1 -0.009468( 6) 2 -0.080614( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127971918 RMS 0.047096672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 4.06D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 2.70D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 5.18D-08 Maximum DWI energy std dev = 0.000025510 at pt 47 Maximum DWI gradient std dev = 0.013727066 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 = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.62738 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027376 0.000000 0.040401 2 7 0 -0.003240 -0.000000 1.378124 3 1 0 0.870590 -0.000000 1.874453 4 1 0 -0.872579 0.000000 1.882434 5 8 0 -1.050068 -0.000000 -0.703043 6 1 0 -0.364954 0.000000 -1.475747 7 8 0 1.055481 -0.000000 -0.677508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.338073 0.000000 3 H 2.018602 1.004948 0.000000 4 H 2.050123 1.005027 1.743187 0.000000 5 O 1.309044 2.329615 3.214407 2.591562 0.000000 6 H 1.566087 2.876702 3.570771 3.396330 1.032692 7 O 1.253951 2.312253 2.558650 3.204796 2.105704 6 7 6 H 0.000000 7 O 1.629363 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6299290 9.8666037 5.7234448 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 124.9300948273 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= 6.47D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001550 0.000000 -0.000250 Rot= 1.000000 -0.000000 -0.000368 0.000000 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) = -245.202908665 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0030 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 0.11601319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048154081 -0.000000000 -0.011242927 2 7 -0.007007485 0.000000000 -0.000398258 3 1 -0.000213680 0.000000000 -0.000475748 4 1 -0.000354223 -0.000000000 0.000254150 5 8 -0.012878678 0.000000000 -0.012946039 6 1 -0.040603404 -0.000000000 -0.008882290 7 8 0.012903388 0.000000000 0.033691112 ------------------------------------------------------------------- Cartesian Forces: Max 0.048154081 RMS 0.016701190 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000620( 1) 3 H 2 -0.000422( 2) 1 -0.000581( 7) 4 H 2 0.000434( 3) 1 0.000083( 8) 3 0.000000( 12) 0 5 O 1 0.017973( 4) 2 -0.107634( 9) 3 0.000000( 13) 0 6 H 1 0.008882( 5) 5 -0.115466( 10) 2 -0.000000( 14) 0 7 O 1 -0.008726( 6) 2 -0.084817( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.115465953 RMS 0.046612323 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= -0.0070489611 Current lowest Hessian eigenvalue = 0.0008282580 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 5.21D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 3.46D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 9.04D-08 Maximum DWI energy std dev = 0.000021950 at pt 35 Maximum DWI gradient std dev = 0.014569743 at pt 39 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 = 0.10451 NET REACTION COORDINATE UP TO THIS POINT = 0.73189 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032500 -0.000000 0.038996 2 7 0 -0.003890 0.000000 1.378056 3 1 0 0.870252 -0.000000 1.873909 4 1 0 -0.873090 0.000000 1.882629 5 8 0 -1.051348 0.000000 -0.703824 6 1 0 -0.413609 -0.000000 -1.488511 7 8 0 1.056600 0.000000 -0.674787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339554 0.000000 3 H 2.017109 1.004985 0.000000 4 H 2.054039 1.005038 1.743363 0.000000 5 O 1.313967 2.330534 3.215160 2.592588 0.000000 6 H 1.591318 2.895699 3.599189 3.402309 1.011160 7 O 1.248305 2.310585 2.555499 3.203760 2.108148 6 7 6 H 0.000000 7 O 1.680375 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.5910504 9.8649598 5.7160261 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 124.8821316988 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= 6.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001499 -0.000000 -0.000391 Rot= 1.000000 0.000000 -0.000342 -0.000000 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) = -245.207383417 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0030 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 0.11528519D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046099858 0.000000000 -0.014541987 2 7 -0.006996298 -0.000000000 -0.001084270 3 1 -0.000303538 -0.000000000 -0.000365251 4 1 -0.000431447 -0.000000000 0.000044780 5 8 -0.018439166 -0.000000000 -0.006374578 6 1 -0.034823134 0.000000000 -0.010935495 7 8 0.014893725 -0.000000000 0.033256800 ------------------------------------------------------------------- Cartesian Forces: Max 0.046099858 RMS 0.016077070 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.001405( 1) 3 H 2 -0.000445( 2) 1 -0.000314( 7) 4 H 2 0.000396( 3) 1 -0.000334( 8) 3 0.000000( 12) 0 5 O 1 0.018765( 4) 2 -0.111965( 9) 3 -0.000000( 13) 0 6 H 1 0.010935( 5) 5 -0.099028( 10) 2 0.000000( 14) 0 7 O 1 -0.006846( 6) 2 -0.086718( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.111965092 RMS 0.045006584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 4.82D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 3.20D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 1.19D-07 Maximum DWI energy std dev = 0.000015057 at pt 46 Maximum DWI gradient std dev = 0.009785697 at pt 39 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 = 0.10449 NET REACTION COORDINATE UP TO THIS POINT = 0.83638 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037897 0.000000 0.037031 2 7 0 -0.004611 -0.000000 1.377891 3 1 0 0.869730 -0.000000 1.873473 4 1 0 -0.873778 0.000000 1.882512 5 8 0 -1.053247 -0.000000 -0.704108 6 1 0 -0.459806 0.000000 -1.505021 7 8 0 1.058061 -0.000000 -0.671809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.341534 0.000000 3 H 2.016052 1.005024 0.000000 4 H 2.058386 1.005035 1.743532 0.000000 5 O 1.319046 2.331170 3.215861 2.592839 0.000000 6 H 1.620380 2.918627 3.630687 3.412734 0.996812 7 O 1.242251 2.308796 2.552240 3.202587 2.111555 6 7 6 H 0.000000 7 O 1.731520 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.5401933 9.8647470 5.7069396 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 124.8007365175 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-5066/634781/Gau-146052.chk" B after Tr= -0.001433 0.000000 -0.000507 Rot= 1.000000 -0.000000 -0.000310 0.000000 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) = -245.211351959 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0030 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 0.11743989D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041885033 -0.000000000 -0.017310400 2 7 -0.006750421 0.000000000 -0.002084488 3 1 -0.000407638 0.000000000 -0.000229602 4 1 -0.000509102 -0.000000000 -0.000208769 5 8 -0.022234900 0.000000000 -0.000706384 6 1 -0.029289926 -0.000000000 -0.011085571 7 8 0.017306954 0.000000000 0.031625215 ------------------------------------------------------------------- Cartesian Forces: Max 0.041885033 RMS 0.015243742 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.002523( 1) 3 H 2 -0.000468( 2) 1 0.000008( 7) 4 H 2 0.000337( 3) 1 -0.000825( 8) 3 0.000000( 12) 0 5 O 1 0.018629( 4) 2 -0.112755( 9) 3 0.000000( 13) 0 6 H 1 0.011086( 5) 5 -0.083293( 10) 2 -0.000000( 14) 0 7 O 1 -0.003933( 6) 2 -0.086828( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.112755236 RMS 0.042959907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.44D-04 Err= 3.20D-05 PEZero: N= 3 I= 2 D= 5.44D-04 Err= 2.13D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 9.86D-08 Maximum DWI energy std dev = 0.000007958 at pt 34 Maximum DWI gradient std dev = 0.002166283 at pt 59 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 = 0.10450 NET REACTION COORDINATE UP TO THIS POINT = 0.94087 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043374 -0.000000 0.034472 2 7 0 -0.005395 0.000000 1.377565 3 1 0 0.868962 0.000000 1.873198 4 1 0 -0.874688 -0.000000 1.881945 5 8 0 -1.055721 0.000000 -0.703912 6 1 0 -0.503952 -0.000000 -1.522923 7 8 0 1.059999 0.000000 -0.668619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.343979 0.000000 3 H 2.015567 1.005063 0.000000 4 H 2.063006 1.005022 1.743672 0.000000 5 O 1.324093 2.331466 3.216505 2.592186 0.000000 6 H 1.650771 2.943024 3.663131 3.424992 0.987536 7 O 1.236068 2.306932 2.548986 3.201311 2.116015 6 7 6 H 0.000000 7 O 1.782071 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.4765112 9.8675922 5.6965442 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 124.6961396245 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= 6.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= -0.001380 -0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000282 -0.000000 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) = -245.214817618 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0030 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 0.11860957D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036344822 0.000000000 -0.019030143 2 7 -0.006368613 -0.000000000 -0.003362793 3 1 -0.000515342 0.000000000 -0.000095726 4 1 -0.000583331 0.000000000 -0.000478541 5 8 -0.024354182 -0.000000000 0.003703915 6 1 -0.024458259 0.000000000 -0.009874266 7 8 0.019934906 -0.000000000 0.029137555 ------------------------------------------------------------------- Cartesian Forces: Max 0.036344822 RMS 0.014284114 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.003937( 1) 3 H 2 -0.000495( 2) 1 0.000330( 7) 4 H 2 0.000267( 3) 1 -0.001340( 8) 3 -0.000000( 12) 0 5 O 1 0.017839( 4) 2 -0.110715( 9) 3 -0.000000( 13) 0 6 H 1 0.009874( 5) 5 -0.069553( 10) 2 0.000000( 14) 0 7 O 1 -0.000354( 6) 2 -0.085535( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.110715257 RMS 0.040698390 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= 5.44D-04 Err= 3.09D-05 PEZero: N= 3 I= 2 D= 5.44D-04 Err= 2.06D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 4.67D-08 Maximum DWI energy std dev = 0.000003191 at pt 69 Maximum DWI gradient std dev = 0.005569803 at pt 39 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 = 0.10451 NET REACTION COORDINATE UP TO THIS POINT = 1.04538 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003481 0.000000 0.042921 2 7 0 0.000404 -0.000000 1.378062 3 1 0 0.871378 -0.000000 1.879247 4 1 0 -0.871236 -0.000000 1.878048 5 8 0 -1.051411 -0.000000 -0.689839 6 1 0 0.052728 -0.000000 -1.461927 7 8 0 1.050337 -0.000000 -0.693444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335147 0.000000 3 H 2.034077 1.004879 0.000000 4 H 2.029947 1.004859 1.742614 0.000000 5 O 1.278708 2.320028 3.208944 2.574200 0.000000 6 H 1.505897 2.840471 3.440004 3.465420 1.347309 7 O 1.285600 2.322391 2.578908 3.210142 2.101751 6 7 6 H 0.000000 7 O 1.259282 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7108722 9.8732762 5.7399244 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 124.8637684881 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= 6.31D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.017045 0.000000 0.001980 Rot= 0.999991 0.000000 0.004288 -0.000000 Ang= 0.49 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) = -245.177819674 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.12004542D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010925316 0.000000000 -0.000323822 2 7 0.001481432 -0.000000000 0.000084047 3 1 0.000020378 0.000000000 0.000166460 4 1 0.000018140 0.000000000 -0.000147977 5 8 -0.002334011 -0.000000000 0.007566152 6 1 0.013793649 0.000000000 0.000091556 7 8 -0.002054274 -0.000000000 -0.007436416 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793649 RMS 0.004547146 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000103( 1) 3 H 2 0.000101( 2) 1 0.000255( 7) 4 H 2 -0.000089( 3) 1 -0.000226( 8) 3 -0.000000( 12) 0 5 O 1 -0.002422( 4) 2 0.020960( 9) 3 -0.000000( 13) 0 6 H 1 -0.000092( 5) 5 0.039226( 10) 2 0.000000( 14) 0 7 O 1 0.002577( 6) 2 0.017619( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039225698 RMS 0.012385726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.72D-04 Err= 7.81D-04 PEZero: N= 3 I= 2 D= 2.72D-04 Err= 5.21D-04 PEZero: N= 3 I= 1 D= 5.45D-04 Err= 2.11D-08 Maximum DWI energy std dev = 0.000001349 at pt 1 Maximum DWI gradient std dev = 0.006932066 at pt 1 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 = 0.10459 NET REACTION COORDINATE UP TO THIS POINT = 0.10459 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006987 -0.000000 0.042823 2 7 0 0.000811 -0.000000 1.378079 3 1 0 0.871456 0.000000 1.879869 4 1 0 -0.871162 0.000000 1.877476 5 8 0 -1.051983 0.000000 -0.688014 6 1 0 0.105414 -0.000000 -1.461659 7 8 0 1.049855 0.000000 -0.695230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335279 0.000000 3 H 2.036272 1.004896 0.000000 4 H 2.027992 1.004856 1.742620 0.000000 5 O 1.275202 2.318862 3.208371 2.571855 0.000000 6 H 1.508675 2.841664 3.428211 3.479012 1.392155 7 O 1.289045 2.323597 2.581271 3.210782 2.101850 6 7 6 H 0.000000 7 O 1.216299 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7075505 9.8728161 5.7391867 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 124.8758025378 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= 6.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001601 0.000000 0.000008 Rot= 1.000000 0.000000 0.000401 -0.000000 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) = -245.180025394 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.11965196D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021339727 0.000000000 -0.000866635 2 7 0.002900248 0.000000000 0.000132684 3 1 0.000055745 0.000000000 0.000302478 4 1 0.000027161 -0.000000000 -0.000299866 5 8 -0.004591443 -0.000000000 0.014713861 6 1 0.026368421 0.000000000 0.000147045 7 8 -0.003420404 -0.000000000 -0.014129568 ------------------------------------------------------------------- Cartesian Forces: Max 0.026368421 RMS 0.008753197 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000135( 1) 3 H 2 0.000199( 2) 1 0.000445( 7) 4 H 2 -0.000173( 3) 1 -0.000468( 8) 3 0.000000( 12) 0 5 O 1 -0.004667( 4) 2 0.039392( 9) 3 -0.000000( 13) 0 6 H 1 -0.000147( 5) 5 0.074985( 10) 2 0.000000( 14) 0 7 O 1 0.005292( 6) 2 0.032807( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.074985211 RMS 0.023524650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 3.46D-06 Maximum DWI energy std dev = 0.000006053 at pt 49 Maximum DWI gradient std dev = 0.003467456 at pt 37 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.20915 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010591 0.000000 0.042649 2 7 0 0.001231 0.000000 1.378097 3 1 0 0.871576 0.000000 1.880456 4 1 0 -0.871102 -0.000000 1.876876 5 8 0 -1.052575 -0.000000 -0.686150 6 1 0 0.158017 0.000000 -1.461364 7 8 0 1.049457 -0.000000 -0.696997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335501 0.000000 3 H 2.038567 1.004920 0.000000 4 H 2.026048 1.004861 1.742681 0.000000 5 O 1.271565 2.317676 3.207775 2.569442 0.000000 6 H 1.513434 2.843786 3.417152 3.493270 1.437530 7 O 1.292586 2.324821 2.583584 3.211443 2.102060 6 7 6 H 0.000000 7 O 1.174275 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.7014568 9.8722455 5.7379254 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 124.8947960740 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= 6.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001600 0.000000 0.000006 Rot= 1.000000 -0.000000 0.000400 -0.000000 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) = -245.183488712 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.11933401D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030674679 -0.000000000 -0.001818811 2 7 0.004185439 0.000000000 0.000191931 3 1 0.000097045 -0.000000000 0.000407855 4 1 0.000042143 0.000000000 -0.000423502 5 8 -0.006620827 0.000000000 0.021050899 6 1 0.036575734 -0.000000000 -0.000121436 7 8 -0.003604854 0.000000000 -0.019286937 ------------------------------------------------------------------- Cartesian Forces: Max 0.036575734 RMS 0.012289971 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000176( 1) 3 H 2 0.000287( 2) 1 0.000580( 7) 4 H 2 -0.000248( 3) 1 -0.000657( 8) 3 -0.000000( 12) 0 5 O 1 -0.006634( 4) 2 0.053018( 9) 3 0.000000( 13) 0 6 H 1 0.000121( 5) 5 0.104012( 10) 2 -0.000000( 14) 0 7 O 1 0.008095( 6) 2 0.043305( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.104012265 RMS 0.032264787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 5.84D-06 Maximum DWI energy std dev = 0.000013499 at pt 36 Maximum DWI gradient std dev = 0.004437480 at pt 28 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.31372 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014351 -0.000000 0.042381 2 7 0 0.001672 0.000000 1.378116 3 1 0 0.871731 -0.000000 1.881024 4 1 0 -0.871032 -0.000000 1.876270 5 8 0 -1.053190 0.000000 -0.684217 6 1 0 0.210480 -0.000000 -1.461686 7 8 0 1.049187 0.000000 -0.698722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335831 0.000000 3 H 2.041017 1.004947 0.000000 4 H 2.024117 1.004873 1.742769 0.000000 5 O 1.267727 2.316452 3.207146 2.566959 0.000000 6 H 1.520779 2.847468 3.407487 3.508792 1.483685 7 O 1.296283 2.326058 2.585843 3.212137 2.102427 6 7 6 H 0.000000 7 O 1.133819 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6920587 9.8713706 5.7359811 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 124.9168654634 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= 6.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001597 -0.000000 -0.000014 Rot= 1.000000 -0.000000 0.000398 0.000000 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) = -245.187904275 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.11884152D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038441534 0.000000000 -0.003295067 2 7 0.005281244 -0.000000000 0.000228035 3 1 0.000149081 0.000000000 0.000466711 4 1 0.000063225 0.000000000 -0.000510056 5 8 -0.008362934 -0.000000000 0.026282055 6 1 0.043423250 0.000000000 -0.001033734 7 8 -0.002112333 -0.000000000 -0.022137944 ------------------------------------------------------------------- Cartesian Forces: Max 0.043423250 RMS 0.014894773 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000185( 1) 3 H 2 0.000362( 2) 1 0.000627( 7) 4 H 2 -0.000309( 3) 1 -0.000780( 8) 3 -0.000000( 12) 0 5 O 1 -0.008203( 4) 2 0.059684( 9) 3 -0.000000( 13) 0 6 H 1 0.001034( 5) 5 0.123485( 10) 2 0.000000( 14) 0 7 O 1 0.010952( 6) 2 0.046895( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.123484892 RMS 0.037593755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.29D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 8.61D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 1.54D-08 Maximum DWI energy std dev = 0.000019940 at pt 71 Maximum DWI gradient std dev = 0.007126021 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.41828 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018342 0.000000 0.041972 2 7 0 0.002144 -0.000000 1.378132 3 1 0 0.871935 -0.000000 1.881562 4 1 0 -0.870939 -0.000000 1.875659 5 8 0 -1.053851 -0.000000 -0.682172 6 1 0 0.262684 0.000000 -1.463397 7 8 0 1.049121 -0.000000 -0.700363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336317 0.000000 3 H 2.043693 1.004977 0.000000 4 H 2.022209 1.004891 1.742884 0.000000 5 O 1.263592 2.315163 3.206460 2.564363 0.000000 6 H 1.531376 2.853449 3.399991 3.526244 1.530874 7 O 1.300207 2.327296 2.587998 3.212868 2.103050 6 7 6 H 0.000000 7 O 1.095766 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6782155 9.8701384 5.7331345 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 124.9364730025 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= 6.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001591 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000393 -0.000000 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) = -245.192881620 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.12226381D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044192966 -0.000000000 -0.005363075 2 7 0.006140619 0.000000000 0.000186536 3 1 0.000210614 0.000000000 0.000466548 4 1 0.000095563 0.000000000 -0.000551006 5 8 -0.009868511 0.000000000 0.030206122 6 1 0.046242991 -0.000000000 -0.002924507 7 8 0.001371690 0.000000000 -0.022020619 ------------------------------------------------------------------- Cartesian Forces: Max 0.046242991 RMS 0.016422475 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 0.000102( 1) 3 H 2 0.000415( 2) 1 0.000569( 7) 4 H 2 -0.000357( 3) 1 -0.000817( 8) 3 -0.000000( 12) 0 5 O 1 -0.009217( 4) 2 0.057820( 9) 3 0.000000( 13) 0 6 H 1 0.002925( 5) 5 0.131504( 10) 2 -0.000000( 14) 0 7 O 1 0.013740( 6) 2 0.041826( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.131503533 RMS 0.038875260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.54D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.69D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 2.80D-08 Maximum DWI energy std dev = 0.000024480 at pt 71 Maximum DWI gradient std dev = 0.010533046 at pt 29 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.52284 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022656 -0.000000 0.041349 2 7 0 0.002661 0.000000 1.378140 3 1 0 0.872207 -0.000000 1.882048 4 1 0 -0.870803 0.000000 1.875047 5 8 0 -1.054594 0.000000 -0.679957 6 1 0 0.314363 -0.000000 -1.467640 7 8 0 1.049368 0.000000 -0.701842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337030 0.000000 3 H 2.046693 1.005005 0.000000 4 H 2.020347 1.004916 1.743025 0.000000 5 O 1.259039 2.313774 3.205687 2.561606 0.000000 6 H 1.546167 2.862800 3.395821 3.546573 1.579395 7 O 1.304443 2.328502 2.589956 3.213630 2.104076 6 7 6 H 0.000000 7 O 1.061451 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6582444 9.8685133 5.7290753 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 124.9448001676 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= 6.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001578 -0.000000 -0.000134 Rot= 1.000000 0.000000 0.000385 0.000000 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) = -245.198002290 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0031 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 0.12277348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047525140 0.000000000 -0.008052634 2 7 0.006724346 -0.000000000 0.000002926 3 1 0.000279716 0.000000000 0.000397271 4 1 0.000144430 -0.000000000 -0.000540035 5 8 -0.011301851 -0.000000000 0.032694364 6 1 0.045000927 0.000000000 -0.005772964 7 8 0.006677572 -0.000000000 -0.018728929 ------------------------------------------------------------------- Cartesian Forces: Max 0.047525140 RMS 0.016930778 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000140( 1) 3 H 2 0.000440( 2) 1 0.000390( 7) 4 H 2 -0.000394( 3) 1 -0.000753( 8) 3 0.000000( 12) 0 5 O 1 -0.009468( 4) 2 0.047356( 9) 3 -0.000000( 13) 0 6 H 1 0.005773( 5) 5 0.127971( 10) 2 0.000000( 14) 0 7 O 1 0.016203( 6) 2 0.027924( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127971413 RMS 0.036318640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 4.06D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 2.70D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 5.18D-08 Maximum DWI energy std dev = 0.000025509 at pt 47 Maximum DWI gradient std dev = 0.013727136 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.62738 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027376 0.000000 0.040402 2 7 0 0.003240 -0.000000 1.378123 3 1 0 0.872580 -0.000000 1.882432 4 1 0 -0.870591 -0.000000 1.874451 5 8 0 -1.055481 -0.000000 -0.677507 6 1 0 0.364954 0.000000 -1.475746 7 8 0 1.050068 -0.000000 -0.703042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.338072 0.000000 3 H 2.050121 1.005027 0.000000 4 H 2.018600 1.004948 1.743189 0.000000 5 O 1.253951 2.312252 3.204795 2.558647 0.000000 6 H 1.566087 2.876701 3.396328 3.570769 1.629362 7 O 1.309044 2.329614 2.591559 3.214405 2.105704 6 7 6 H 0.000000 7 O 1.032692 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.6299357 9.8666146 5.7234496 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 124.9301388036 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= 6.47D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001550 0.000000 -0.000250 Rot= 1.000000 -0.000000 0.000368 -0.000000 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) = -245.202908616 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0030 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 0.11601333D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048153984 -0.000000000 -0.011244649 2 7 0.007007491 -0.000000000 -0.000397234 3 1 0.000354115 -0.000000000 0.000254418 4 1 0.000213794 0.000000000 -0.000475468 5 8 -0.012903688 0.000000000 0.033691173 6 1 0.040603256 -0.000000000 -0.008882436 7 8 0.012879016 0.000000000 -0.012945803 ------------------------------------------------------------------- Cartesian Forces: Max 0.048153984 RMS 0.016701238 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.000618( 1) 3 H 2 0.000434( 2) 1 0.000084( 7) 4 H 2 -0.000422( 3) 1 -0.000581( 8) 3 -0.000000( 12) 0 5 O 1 -0.008726( 4) 2 0.030648( 9) 3 0.000000( 13) 0 6 H 1 0.008882( 5) 5 0.115466( 10) 2 -0.000000( 14) 0 7 O 1 0.017973( 6) 2 0.007831( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.115465532 RMS 0.031424020 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= -0.0070486811 Current lowest Hessian eigenvalue = 0.0008282580 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 5.21D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 3.46D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 9.04D-08 Maximum DWI energy std dev = 0.000021950 at pt 35 Maximum DWI gradient std dev = 0.014569652 at pt 39 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 = 0.10451 NET REACTION COORDINATE UP TO THIS POINT = 0.73189 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032500 -0.000000 0.038997 2 7 0 0.003890 -0.000000 1.378055 3 1 0 0.873090 -0.000000 1.882627 4 1 0 -0.870252 0.000000 1.873907 5 8 0 -1.056599 0.000000 -0.674787 6 1 0 0.413609 -0.000000 -1.488510 7 8 0 1.051348 0.000000 -0.703824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339552 0.000000 3 H 2.054037 1.005038 0.000000 4 H 2.017107 1.004985 1.743364 0.000000 5 O 1.248305 2.310584 3.203758 2.555497 0.000000 6 H 1.591318 2.895698 3.402307 3.599187 1.680375 7 O 1.313967 2.330533 2.592586 3.215158 2.108147 6 7 6 H 0.000000 7 O 1.011160 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.5910566 9.8649695 5.7160304 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 124.8821714760 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= 6.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001499 -0.000000 -0.000391 Rot= 1.000000 0.000000 0.000342 0.000000 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) = -245.207383363 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0030 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 0.11528463D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046099756 0.000000000 -0.014543352 2 7 0.006996304 -0.000000000 -0.001083393 3 1 0.000431360 0.000000000 0.000045001 4 1 0.000303632 0.000000000 -0.000365019 5 8 -0.014894036 -0.000000000 0.033256796 6 1 0.034823045 0.000000000 -0.010935568 7 8 0.018439452 -0.000000000 -0.006374466 ------------------------------------------------------------------- Cartesian Forces: Max 0.046099756 RMS 0.016077131 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.001403( 1) 3 H 2 0.000396( 2) 1 -0.000334( 7) 4 H 2 -0.000445( 3) 1 -0.000314( 8) 3 -0.000000( 12) 0 5 O 1 -0.006846( 4) 2 0.012310( 9) 3 -0.000000( 13) 0 6 H 1 0.010936( 5) 5 0.099028( 10) 2 0.000000( 14) 0 7 O 1 0.018765( 6) 2 -0.012937( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.099028055 RMS 0.026641556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 4.82D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 3.20D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 1.19D-07 Maximum DWI energy std dev = 0.000015057 at pt 46 Maximum DWI gradient std dev = 0.009785504 at pt 39 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 = 0.10449 NET REACTION COORDINATE UP TO THIS POINT = 0.83638 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037897 0.000000 0.037031 2 7 0 0.004611 -0.000000 1.377890 3 1 0 0.873779 0.000000 1.882511 4 1 0 -0.869731 -0.000000 1.873471 5 8 0 -1.058061 -0.000000 -0.671809 6 1 0 0.459806 0.000000 -1.505020 7 8 0 1.053247 -0.000000 -0.704108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.341532 0.000000 3 H 2.058385 1.005035 0.000000 4 H 2.016050 1.005024 1.743533 0.000000 5 O 1.242251 2.308795 3.202586 2.552238 0.000000 6 H 1.620380 2.918625 3.412732 3.630685 1.731520 7 O 1.319046 2.331170 2.592837 3.215860 2.111555 6 7 6 H 0.000000 7 O 0.996812 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.5401991 9.8647557 5.7069436 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 124.8007724584 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-5066/634781/Gau-146052.chk" B after Tr= 0.001433 0.000000 -0.000507 Rot= 1.000000 0.000000 0.000310 -0.000000 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) = -245.211351905 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0030 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 0.11743939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041884947 -0.000000000 -0.017311440 2 7 0.006750429 0.000000000 -0.002083746 3 1 0.000509033 -0.000000000 -0.000208590 4 1 0.000407713 -0.000000000 -0.000229414 5 8 -0.017307261 0.000000000 0.031625166 6 1 0.029289891 -0.000000000 -0.011085604 7 8 0.022235143 0.000000000 -0.000706372 ------------------------------------------------------------------- Cartesian Forces: Max 0.041884947 RMS 0.015243809 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.002522( 1) 3 H 2 0.000337( 2) 1 -0.000825( 7) 4 H 2 -0.000468( 3) 1 0.000008( 8) 3 0.000000( 12) 0 5 O 1 -0.003933( 4) 2 -0.003535( 9) 3 0.000000( 13) 0 6 H 1 0.011086( 5) 5 0.083293( 10) 2 -0.000000( 14) 0 7 O 1 0.018629( 6) 2 -0.029462( 11) 3 -0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.083293145 RMS 0.023538683 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= 5.44D-04 Err= 3.20D-05 PEZero: N= 3 I= 2 D= 5.44D-04 Err= 2.13D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 9.86D-08 Maximum DWI energy std dev = 0.000007958 at pt 34 Maximum DWI gradient std dev = 0.002166289 at pt 59 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 = 0.10450 NET REACTION COORDINATE UP TO THIS POINT = 0.94087 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043374 -0.000000 0.034472 2 7 0 0.005395 0.000000 1.377565 3 1 0 0.874688 -0.000000 1.881944 4 1 0 -0.868963 -0.000000 1.873197 5 8 0 -1.059999 0.000000 -0.668619 6 1 0 0.503952 -0.000000 -1.522922 7 8 0 1.055721 0.000000 -0.703912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.343978 0.000000 3 H 2.063005 1.005022 0.000000 4 H 2.015566 1.005063 1.743673 0.000000 5 O 1.236068 2.306932 3.201310 2.548985 0.000000 6 H 1.650770 2.943023 3.424990 3.663130 1.782070 7 O 1.324093 2.331465 2.592185 3.216504 2.116014 6 7 6 H 0.000000 7 O 0.987536 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.4765165 9.8675999 5.6965477 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 124.6961719211 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= 6.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634781/Gau-146052.chk" B after Tr= 0.001380 -0.000000 -0.000556 Rot= 1.000000 -0.000000 0.000282 -0.000000 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) = -245.214817568 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0030 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 0.11860914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036344764 0.000000000 -0.019030905 2 7 0.006368623 -0.000000000 -0.003362170 3 1 0.000583278 0.000000000 -0.000478399 4 1 0.000515400 0.000000000 -0.000095578 5 8 -0.019935194 -0.000000000 0.029137479 6 1 0.024458260 0.000000000 -0.009874290 7 8 0.024354397 -0.000000000 0.003703864 ------------------------------------------------------------------- Cartesian Forces: Max 0.036344764 RMS 0.014284178 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 N 1 -0.003936( 1) 3 H 2 0.000267( 2) 1 -0.001339( 7) 4 H 2 -0.000495( 3) 1 0.000330( 8) 3 -0.000000( 12) 0 5 O 1 -0.000354( 4) 2 -0.015982( 9) 3 -0.000000( 13) 0 6 H 1 0.009874( 5) 5 0.069553( 10) 2 0.000000( 14) 0 7 O 1 0.017839( 6) 2 -0.041162( 11) 3 0.000000( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.069553191 RMS 0.021940820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.44D-04 Err= 3.09D-05 PEZero: N= 3 I= 2 D= 5.44D-04 Err= 2.06D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 4.67D-08 Maximum DWI energy std dev = 0.000003191 at pt 69 Maximum DWI gradient std dev = 0.005569737 at pt 39 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 = 0.10451 NET REACTION COORDINATE UP TO THIS POINT = 1.04538 # 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 -245.177063 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03775 -1.04538 2 -0.03429 -0.94087 3 -0.03032 -0.83638 4 -0.02585 -0.73189 5 -0.02094 -0.62738 6 -0.01582 -0.52284 7 -0.01084 -0.41828 8 -0.00643 -0.31372 9 -0.00296 -0.20915 10 -0.00076 -0.10459 11 0.00000 0.00000 12 -0.00076 0.10459 13 -0.00296 0.20915 14 -0.00643 0.31372 15 -0.01084 0.41828 16 -0.01582 0.52284 17 -0.02094 0.62738 18 -0.02585 0.73189 19 -0.03032 0.83638 20 -0.03429 0.94087 21 -0.03775 1.04538 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043374 -0.000000 0.034472 2 7 0 0.005395 0.000000 1.377565 3 1 0 0.874688 -0.000000 1.881944 4 1 0 -0.868963 -0.000000 1.873197 5 8 0 -1.059999 0.000000 -0.668619 6 1 0 0.503952 -0.000000 -1.522922 7 8 0 1.055721 0.000000 -0.703912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.343978 0.000000 3 H 2.063005 1.005022 0.000000 4 H 2.015566 1.005063 1.743673 0.000000 5 O 1.236068 2.306932 3.201310 2.548985 0.000000 6 H 1.650770 2.943023 3.424990 3.663130 1.782070 7 O 1.324093 2.331465 2.592185 3.216504 2.116014 6 7 6 H 0.000000 7 O 0.987536 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 13.4765165 9.8675999 5.6965477 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17076 -19.09656 -14.36614 -10.33484 -1.14245 Alpha occ. eigenvalues -- -1.00276 -0.94511 -0.65246 -0.58247 -0.52166 Alpha occ. eigenvalues -- -0.49591 -0.47536 -0.42331 -0.33506 -0.29696 Alpha occ. eigenvalues -- -0.28482 Alpha virt. eigenvalues -- -0.01308 0.02621 0.02721 0.04599 0.06264 Alpha virt. eigenvalues -- 0.08320 0.08561 0.11095 0.13096 0.15791 Alpha virt. eigenvalues -- 0.18509 0.19548 0.19820 0.20811 0.22467 Alpha virt. eigenvalues -- 0.24862 0.26582 0.27477 0.28778 0.30743 Alpha virt. eigenvalues -- 0.33755 0.39958 0.44808 0.48944 0.51051 Alpha virt. eigenvalues -- 0.55654 0.62458 0.64082 0.66902 0.68453 Alpha virt. eigenvalues -- 0.68602 0.71518 0.77061 0.78561 0.90604 Alpha virt. eigenvalues -- 0.95101 0.98324 1.00286 1.03501 1.03811 Alpha virt. eigenvalues -- 1.06304 1.10172 1.11646 1.15897 1.17306 Alpha virt. eigenvalues -- 1.19896 1.30312 1.40845 1.46011 1.50521 Alpha virt. eigenvalues -- 1.53141 1.62514 1.64429 1.70037 1.74646 Alpha virt. eigenvalues -- 1.76767 1.79115 1.79959 1.80984 1.89134 Alpha virt. eigenvalues -- 2.01901 2.10520 2.15744 2.21471 2.24327 Alpha virt. eigenvalues -- 2.37727 2.54558 2.61599 2.63814 2.71033 Alpha virt. eigenvalues -- 2.73758 2.76910 2.81017 2.90732 3.23170 Alpha virt. eigenvalues -- 3.25040 3.28298 3.38752 3.45148 3.55189 Alpha virt. eigenvalues -- 3.62707 3.81558 3.81810 4.80337 4.83931 Alpha virt. eigenvalues -- 4.90105 4.91932 4.94559 5.00036 5.03944 Alpha virt. eigenvalues -- 5.18677 5.23893 5.43329 5.61161 5.87204 Alpha virt. eigenvalues -- 6.03473 6.78064 6.79803 6.88936 6.96066 Alpha virt. eigenvalues -- 6.97908 7.06357 7.14999 7.20860 7.26041 Alpha virt. eigenvalues -- 7.39742 24.07333 35.61122 49.89966 50.02557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286215 0.479609 -0.019867 -0.024201 0.422098 -0.027592 2 N 0.479609 6.313967 0.361435 0.377369 -0.079365 0.005522 3 H -0.019867 0.361435 0.432059 -0.020274 0.005191 -0.000988 4 H -0.024201 0.377369 -0.020274 0.407787 0.002607 -0.000644 5 O 0.422098 -0.079365 0.005191 0.002607 8.330648 0.053618 6 H -0.027592 0.005522 -0.000988 -0.000644 0.053618 0.404213 7 O 0.275966 -0.054247 0.000618 0.005890 -0.149155 0.253961 7 1 C 0.275966 2 N -0.054247 3 H 0.000618 4 H 0.005890 5 O -0.149155 6 H 0.253961 7 O 8.090011 Mulliken charges: 1 1 C 0.607771 2 N -0.404289 3 H 0.241827 4 H 0.251466 5 O -0.585641 6 H 0.311911 7 O -0.423044 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.607771 2 N 0.089003 5 O -0.585641 7 O -0.111133 APT charges: 1 1 C 0.282609 2 N -0.794874 3 H 0.540798 4 H 0.545140 5 O -0.543667 6 H 0.453840 7 O -0.483847 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.282609 2 N 0.291064 5 O -0.543667 7 O -0.030006 Electronic spatial extent (au): = 228.2562 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2864 Y= 0.0000 Z= 2.7597 Tot= 3.0447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8802 YY= -24.4790 ZZ= -16.0120 XY= 0.0000 XZ= -1.5757 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4231 YY= -2.0219 ZZ= 6.4451 XY= 0.0000 XZ= -1.5757 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4998 YYY= -0.0000 ZZZ= 3.2085 XYY= 0.0517 XXY= 0.0000 XXZ= 7.0850 XZZ= 2.6821 YZZ= 0.0000 YYZ= -2.6038 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.9556 YYYY= -23.2627 ZZZZ= -109.2368 XXXY= 0.0000 XXXZ= 1.2206 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.6731 ZZZY= 0.0000 XXYY= -22.3584 XXZZ= -33.5701 YYZZ= -31.1591 XXYZ= -0.0000 YYXZ= 0.4100 ZZXY= 0.0000 N-N= 1.246961719211D+02 E-N=-8.262117255806D+02 KE= 2.444805224186D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.230 -0.000 27.206 4.311 0.000 47.766 This type of calculation cannot be archived. THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 16 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 16 minutes 14.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 15:18:24 2024.