Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634799/Gau-157093.inp" -scrdir="/scratch/webmo-5066/634799/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 157094. 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 10-Jan-2024 ****************************************** ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(CalcFC) Geom=Connectivity ----------------------------------------------------- 1/10=4,18=10,26=3,38=1,44=3,57=2,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,26=3,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,26=3,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ---------- CH3O2N TS? ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.27341 B2 1.32331 B3 1.00754 B4 1.01009 B5 1.08603 B6 2.04014 A1 120.36495 A2 121.10423 A3 119.69899 A4 120.31644 A5 47.56431 D1 -174.7969 D2 6.98073 D3 -178.06255 D4 133.25014 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 8 0 0.000000 0.000000 1.273411 3 7 0 1.141785 0.000000 -0.668943 4 1 0 1.156582 0.078233 -1.673328 5 1 0 2.013822 -0.106636 -0.170487 6 1 0 -0.936982 0.031696 -0.548202 7 8 0 -1.031677 -1.096700 1.376607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273411 0.000000 3 N 1.323313 2.253090 0.000000 4 H 2.035640 3.166556 1.007536 0.000000 5 H 2.023837 2.480261 1.010087 1.739990 0.000000 6 H 1.086032 2.048711 2.082512 2.377201 2.978095 7 O 2.040136 1.509224 3.179774 3.933325 3.556514 6 7 6 H 0.000000 7 O 2.233189 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0087258 5.3615156 4.9741988 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 119.2563303262 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= 8.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -245.039982703 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 0.12145196D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246012. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 18 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 1.71D-01 1.47D-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= 9.92D-02 1.04D-01. 18 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.62D-03 1.00D-02. 18 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.76D-05 1.28D-03. 18 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.58D-07 7.94D-05. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 3.11D-10 3.31D-06. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 3.98D-13 9.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -- -19.20240 -19.09549 -14.40733 -10.33085 -1.13949 Alpha occ. eigenvalues -- -0.99142 -0.82686 -0.68986 -0.61795 -0.55764 Alpha occ. eigenvalues -- -0.48720 -0.47231 -0.38642 -0.36056 -0.23582 Alpha occ. eigenvalues -- -0.21548 Alpha virt. eigenvalues -- -0.06281 -0.02898 0.00993 0.02851 0.04143 Alpha virt. eigenvalues -- 0.05597 0.07416 0.08381 0.10995 0.12783 Alpha virt. eigenvalues -- 0.15487 0.17758 0.19264 0.20260 0.22767 Alpha virt. eigenvalues -- 0.23862 0.25115 0.26701 0.28269 0.29553 Alpha virt. eigenvalues -- 0.33060 0.35711 0.38379 0.45739 0.45880 Alpha virt. eigenvalues -- 0.52565 0.55455 0.59355 0.62964 0.65593 Alpha virt. eigenvalues -- 0.67357 0.72641 0.75688 0.80396 0.84862 Alpha virt. eigenvalues -- 0.91842 0.93218 0.99868 1.01734 1.06501 Alpha virt. eigenvalues -- 1.07758 1.12305 1.13213 1.15682 1.19955 Alpha virt. eigenvalues -- 1.21741 1.33761 1.36547 1.44164 1.45685 Alpha virt. eigenvalues -- 1.50929 1.54899 1.59504 1.64338 1.66952 Alpha virt. eigenvalues -- 1.69182 1.71783 1.74210 1.76780 1.91681 Alpha virt. eigenvalues -- 1.97240 2.02985 2.05996 2.10017 2.19942 Alpha virt. eigenvalues -- 2.29636 2.42662 2.47545 2.52427 2.65427 Alpha virt. eigenvalues -- 2.67900 2.73885 2.75794 2.81970 3.13691 Alpha virt. eigenvalues -- 3.22577 3.32743 3.34524 3.38290 3.49101 Alpha virt. eigenvalues -- 3.63564 3.79656 3.92160 4.75383 4.76049 Alpha virt. eigenvalues -- 4.85195 4.86739 4.87314 4.95481 5.03828 Alpha virt. eigenvalues -- 5.07289 5.08372 5.30815 5.38187 5.48085 Alpha virt. eigenvalues -- 5.90537 6.74342 6.79658 6.84165 6.95575 Alpha virt. eigenvalues -- 6.98470 6.99017 7.09520 7.16697 7.24889 Alpha virt. eigenvalues -- 7.40604 23.99189 35.53292 49.90037 49.93080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571714 0.320878 0.383469 -0.026828 -0.004056 0.441303 2 O 0.320878 7.970473 -0.078779 0.006652 0.015617 -0.005841 3 N 0.383469 -0.078779 6.324209 0.360649 0.338410 -0.088148 4 H -0.026828 0.006652 0.360649 0.432859 -0.017855 0.001995 5 H -0.004056 0.015617 0.338410 -0.017855 0.410263 0.007766 6 H 0.441303 -0.005841 -0.088148 0.001995 0.007766 0.522587 7 O 0.046723 -0.029957 0.030184 -0.001846 -0.004468 -0.034125 7 1 C 0.046723 2 O -0.029957 3 N 0.030184 4 H -0.001846 5 H -0.004468 6 H -0.034125 7 O 8.444407 Mulliken charges: 1 1 C 0.266796 2 O -0.199043 3 N -0.269995 4 H 0.244374 5 H 0.254323 6 H 0.154462 7 O -0.450917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421258 2 O -0.199043 3 N 0.228702 7 O -0.450917 APT charges: 1 1 C -0.087163 2 O -0.124542 3 N -0.657855 4 H 0.544313 5 H 0.538939 6 H 0.304087 7 O -0.517780 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.216924 2 O -0.124542 3 N 0.425398 7 O -0.517780 Electronic spatial extent (au): = 297.4382 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0050 Y= 2.2751 Z= -5.4929 Tot= 7.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4294 YY= -27.3145 ZZ= -25.9565 XY= -2.5550 XZ= 1.7385 YZ= 2.8557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1374 YY= -2.7477 ZZ= -1.3897 XY= -2.5550 XZ= 1.7385 YZ= 2.8557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5534 YYY= 23.6768 ZZZ= -46.2506 XYY= -0.0722 XXY= 7.8903 XXZ= -16.3278 XZZ= 6.7303 YZZ= 11.6018 YYZ= -13.1934 XYZ= -2.9008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.5483 YYYY= -72.3941 ZZZZ= -167.4917 XXXY= -23.8141 XXXZ= 43.2833 YYYX= -21.3720 YYYZ= 31.8128 ZZZX= 39.9519 ZZZY= 34.3071 XXYY= -33.4909 XXZZ= -49.7069 YYZZ= -45.2514 XXYZ= 11.1704 YYXZ= 16.2736 ZZXY= -10.3228 N-N= 1.192563303262D+02 E-N=-8.150366926692D+02 KE= 2.442321051600D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.140 15.159 42.463 -19.079 -12.601 59.673 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 0.000027708 -0.000082304 -0.000003921 2 8 -0.000005756 0.000015506 -0.000004661 3 7 -0.000003023 0.000101897 0.000010090 4 1 0.000000231 -0.000017763 -0.000004071 5 1 -0.000004937 -0.000035729 -0.000004570 6 1 -0.000007696 0.000009517 0.000002346 7 8 -0.000006527 0.000008877 0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101897 RMS 0.000031091 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.000005( 1) 3 N 1 -0.000007( 2) 2 0.000009( 7) 4 H 3 0.000003( 3) 1 0.000002( 8) 2 -0.000029( 12) 0 5 H 3 -0.000003( 4) 1 -0.000001( 9) 2 0.000060( 13) 0 6 H 1 0.000006( 5) 2 -0.000012( 10) 3 0.000016( 14) 0 7 O 1 0.000002( 6) 2 -0.000019( 11) 3 0.000031( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000060099 RMS 0.000020685 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 0.2283 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 -0.033922 0.290098 -0.496075 2 8 0 -0.028986 0.299358 0.779885 3 7 0 1.106990 0.277237 -1.167318 4 1 0 1.120744 0.344282 -2.172630 5 1 0 1.978093 0.156893 -0.670180 6 1 0 -0.970080 0.346992 -1.044044 7 8 0 -1.048833 -0.813155 0.859148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.276003 0.000000 3 N 1.323786 2.254446 0.000000 4 H 2.036425 3.168792 1.007640 0.000000 5 H 2.023921 2.480191 1.010173 1.739977 0.000000 6 H 1.086232 2.052960 2.081894 2.375975 2.977858 7 O 2.020852 1.511309 3.153266 3.903640 3.527338 6 7 6 H 0.000000 7 O 2.230311 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 30.0672837 5.4310271 5.0288892 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 119.3821598366 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= 8.66D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.053820 0.543853 -0.947026 Rot= 0.999999 -0.000546 -0.000402 0.001189 Ang= -0.16 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) = -245.040052501 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.12173061D+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 -0.000537150 -0.000047594 0.000291106 2 8 -0.000147266 0.000824819 0.000682865 3 7 -0.000349713 -0.000581480 0.000208940 4 1 -0.000058390 -0.000129659 0.000069617 5 1 -0.000126581 -0.000142537 -0.000020057 6 1 0.000146044 0.000161217 0.000096901 7 8 0.001073055 -0.000084766 -0.001329373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329373 RMS 0.000492434 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.000683( 1) 3 N 1 -0.000592( 2) 2 0.000141( 7) 4 H 3 -0.000080( 3) 1 -0.000098( 8) 2 -0.000206( 12) 0 5 H 3 -0.000104( 4) 1 -0.000104( 9) 2 0.000251( 13) 0 6 H 1 -0.000170( 5) 2 -0.000026( 10) 3 0.000294( 14) 0 7 O 1 -0.001394( 6) 2 0.002030( 11) 3 -0.002389( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002389123 RMS 0.000926291 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= 5.95D-04 Err= 4.00D-02 PEZero: N= 3 I= 2 D= 5.95D-04 Err= 9.90D-03 PEZero: N= 3 I= 1 D= 1.19D-03 Err= 2.51D-02 PEZero: N= 4 I= 3 D= 2.97D-04 Err= 4.95D-04 PEZero: N= 4 I= 2 D= 8.92D-04 Err= 9.24D-03 PEZero: N= 5 I= 4 D= 2.97D-04 Err= 3.19D-04 PEZero: N= 5 I= 3 D= 5.95D-04 Err= 1.57D-05 PEZero: N= 5 I= 2 D= 1.19D-03 Err= 4.97D-03 PEZero: N= 6 I= 5 D= 1.49D-04 Err= 2.38D-04 PEZero: N= 6 I= 4 D= 4.46D-04 Err= 1.71D-06 PEZero: N= 6 I= 3 D= 7.43D-04 Err= 7.37D-06 Maximum DWI energy std dev = 0.000000260 at pt 38 Maximum DWI gradient std dev = 0.199914704 at pt 9 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 = 0.22805 NET REACTION COORDINATE UP TO THIS POINT = 0.22805 # 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 -0.039604 0.291746 -0.490477 2 8 0 -0.029577 0.310820 0.788098 3 7 0 1.100603 0.267691 -1.163904 4 1 0 1.112890 0.321180 -2.170188 5 1 0 1.970374 0.131558 -0.668267 6 1 0 -0.974177 0.374851 -1.038306 7 8 0 -1.037174 -0.816221 0.843126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278756 0.000000 3 N 1.324445 2.255987 0.000000 4 H 2.037287 3.171245 1.007780 0.000000 5 H 2.024174 2.480511 1.010292 1.739828 0.000000 6 H 1.086486 2.057212 2.081339 2.374844 2.977667 7 O 2.000308 1.512779 3.126200 3.872534 3.496847 6 7 6 H 0.000000 7 O 2.227647 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1933416 5.5044603 5.0853168 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 119.5247166494 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= 8.69D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000555 -0.000575 0.000326 Rot= 0.999999 -0.000506 -0.000403 0.001217 Ang= -0.16 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) = -245.040267274 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12170390D+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 -0.001234218 0.000029081 0.000626388 2 8 -0.000284743 0.001639897 0.001415769 3 7 -0.000629969 -0.001393574 0.000369268 4 1 -0.000128155 -0.000227646 0.000191652 5 1 -0.000286597 -0.000209832 -0.000046626 6 1 0.000328679 0.000300114 0.000203929 7 8 0.002235003 -0.000138040 -0.002760380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760380 RMS 0.001029875 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.001416( 1) 3 N 1 -0.001161( 2) 2 0.000256( 7) 4 H 3 -0.000211( 3) 1 -0.000219( 8) 2 -0.000355( 12) 0 5 H 3 -0.000248( 4) 1 -0.000221( 9) 2 0.000383( 13) 0 6 H 1 -0.000378( 5) 2 -0.000032( 10) 3 0.000551( 14) 0 7 O 1 -0.002919( 6) 2 0.004132( 11) 3 -0.004901( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004901080 RMS 0.001896555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 4.91D-02 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.19D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 4.91D-02 PEZero: N= 4 I= 3 D= 5.94D-04 Err= 5.55D-06 PEZero: N= 4 I= 2 D= 1.78D-03 Err= 9.43D-06 Maximum DWI energy std dev = 0.000000931 at pt 39 Maximum DWI gradient std dev = 0.153834316 at pt 73 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 = 0.22816 NET REACTION COORDINATE UP TO THIS POINT = 0.45621 # 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 -0.045711 0.292701 -0.484850 2 8 0 -0.030358 0.321686 0.796412 3 7 0 1.094132 0.258029 -1.160370 4 1 0 1.104673 0.299503 -2.167196 5 1 0 1.962122 0.108198 -0.665828 6 1 0 -0.977497 0.402892 -1.032690 7 8 0 -1.024970 -0.818335 0.826841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.281681 0.000000 3 N 1.325433 2.257770 0.000000 4 H 2.038067 3.173604 1.007735 0.000000 5 H 2.024399 2.480666 1.010162 1.739518 0.000000 6 H 1.086506 2.061378 2.080609 2.373442 2.977045 7 O 1.978353 1.513217 3.098090 3.840469 3.465436 6 7 6 H 0.000000 7 O 2.225198 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3878431 5.5826184 5.1444898 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 119.6945457144 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= 8.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000581 -0.000490 0.000365 Rot= 0.999999 -0.000487 -0.000387 0.001178 Ang= -0.15 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) = -245.040636511 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12158648D+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 -0.001752626 0.000002786 0.001006559 2 8 -0.000343305 0.002593283 0.002193798 3 7 -0.001206108 -0.002114298 0.000662968 4 1 -0.000158169 -0.000340614 0.000168838 5 1 -0.000263665 -0.000341944 -0.000012394 6 1 0.000356994 0.000442084 0.000259446 7 8 0.003366879 -0.000241297 -0.004279216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279216 RMS 0.001582000 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.002194( 1) 3 N 1 -0.001819( 2) 2 0.000357( 7) 4 H 3 -0.000197( 3) 1 -0.000267( 8) 2 -0.000543( 12) 0 5 H 3 -0.000198( 4) 1 -0.000271( 9) 2 0.000592( 13) 0 6 H 1 -0.000426( 5) 2 -0.000106( 10) 3 0.000804( 14) 0 7 O 1 -0.004460( 6) 2 0.006632( 11) 3 -0.007448( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007448159 RMS 0.002936052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.01D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.33D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 9.48D-08 Maximum DWI energy std dev = 0.000000918 at pt 65 Maximum DWI gradient std dev = 0.092800455 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 = 0.22819 NET REACTION COORDINATE UP TO THIS POINT = 0.68440 # 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 -0.052075 0.292904 -0.479177 2 8 0 -0.031228 0.332185 0.804819 3 7 0 1.087654 0.248681 -1.156779 4 1 0 1.096282 0.277890 -2.164070 5 1 0 1.953781 0.085171 -0.663380 6 1 0 -0.980166 0.430665 -1.027056 7 8 0 -1.012501 -0.819799 0.810366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.284766 0.000000 3 N 1.326681 2.259809 0.000000 4 H 2.039072 3.176244 1.007751 0.000000 5 H 2.024979 2.481307 1.010126 1.739113 0.000000 6 H 1.086509 2.065417 2.079862 2.372294 2.976520 7 O 1.955363 1.513272 3.069520 3.807775 3.433616 6 7 6 H 0.000000 7 O 2.222796 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6368780 5.6641380 5.2048946 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 119.8754972461 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= 8.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000569 -0.000483 0.000369 Rot= 0.999999 -0.000458 -0.000369 0.001148 Ang= -0.15 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) = -245.041166521 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.12082569D+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 -0.002314120 -0.000106211 0.001440348 2 8 -0.000425482 0.003507169 0.002992909 3 7 -0.001681888 -0.002836456 0.000943847 4 1 -0.000212247 -0.000460773 0.000214572 5 1 -0.000333509 -0.000462724 -0.000006563 6 1 0.000364740 0.000585714 0.000307451 7 8 0.004602506 -0.000226719 -0.005892565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005892565 RMS 0.002158053 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.002993( 1) 3 N 1 -0.002504( 2) 2 0.000424( 7) 4 H 3 -0.000253( 3) 1 -0.000358( 8) 2 -0.000737( 12) 0 5 H 3 -0.000242( 4) 1 -0.000361( 9) 2 0.000797( 13) 0 6 H 1 -0.000453( 5) 2 -0.000188( 10) 3 0.001059( 14) 0 7 O 1 -0.006182( 6) 2 0.008992( 11) 3 -0.009981( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009980528 RMS 0.003975034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.29D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.52D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 1.02D-07 Maximum DWI energy std dev = 0.000000777 at pt 65 Maximum DWI gradient std dev = 0.069452635 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22820 NET REACTION COORDINATE UP TO THIS POINT = 0.91260 # 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 -0.058714 0.292445 -0.473452 2 8 0 -0.032180 0.342320 0.813281 3 7 0 1.081213 0.239589 -1.153144 4 1 0 1.087662 0.256547 -2.160703 5 1 0 1.945223 0.062654 -0.660849 6 1 0 -0.982269 0.458063 -1.021339 7 8 0 -0.999779 -0.820645 0.793732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.287973 0.000000 3 N 1.328235 2.262084 0.000000 4 H 2.040167 3.178991 1.007722 0.000000 5 H 2.025755 2.482215 1.010036 1.738554 0.000000 6 H 1.086538 2.069274 2.079198 2.371366 2.975990 7 O 1.931406 1.512984 3.040552 3.774446 3.401333 6 7 6 H 0.000000 7 O 2.220335 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9375579 5.7489081 5.2665116 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0685858432 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= 8.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000565 -0.000468 0.000379 Rot= 0.999999 -0.000431 -0.000351 0.001113 Ang= -0.14 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) = -245.041863326 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.11860880D+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 -0.002915924 -0.000326322 0.001885453 2 8 -0.000524529 0.004376633 0.003832144 3 7 -0.002219134 -0.003510698 0.001263978 4 1 -0.000264601 -0.000586462 0.000236054 5 1 -0.000377145 -0.000595541 0.000011425 6 1 0.000379061 0.000725535 0.000356226 7 8 0.005922271 -0.000083146 -0.007585281 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585281 RMS 0.002756006 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.003832( 1) 3 N 1 -0.003232( 2) 2 0.000477( 7) 4 H 3 -0.000285( 3) 1 -0.000446( 8) 2 -0.000942( 12) 0 5 H 3 -0.000257( 4) 1 -0.000448( 9) 2 0.001017( 13) 0 6 H 1 -0.000486( 5) 2 -0.000264( 10) 3 0.001307( 14) 0 7 O 1 -0.008068( 6) 2 0.011184( 11) 3 -0.012436( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012435781 RMS 0.004997843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.55D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.69D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 9.40D-08 Maximum DWI energy std dev = 0.000000683 at pt 64 Maximum DWI gradient std dev = 0.054791081 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22821 NET REACTION COORDINATE UP TO THIS POINT = 1.14081 # 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 -0.065625 0.291294 -0.467673 2 8 0 -0.033197 0.352090 0.821787 3 7 0 1.074822 0.230829 -1.149472 4 1 0 1.078840 0.235197 -2.157161 5 1 0 1.936500 0.040277 -0.658305 6 1 0 -0.983798 0.484848 -1.015500 7 8 0 -0.986840 -0.820866 0.776959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.291300 0.000000 3 N 1.330085 2.264569 0.000000 4 H 2.041401 3.181890 1.007706 0.000000 5 H 2.026785 2.483467 1.009972 1.737855 0.000000 6 H 1.086563 2.072895 2.078554 2.370694 2.975461 7 O 1.906474 1.512372 3.011253 3.740502 3.368600 6 7 6 H 0.000000 7 O 2.217613 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 26.2879948 5.8368522 5.3292605 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2742167101 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= 8.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000559 -0.000478 0.000386 Rot= 0.999999 -0.000400 -0.000335 0.001085 Ang= -0.14 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) = -245.042731822 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0035 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 0.11401803D+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 -0.003559597 -0.000657122 0.002359292 2 8 -0.000632989 0.005201804 0.004700638 3 7 -0.002715829 -0.004152245 0.001580402 4 1 -0.000325679 -0.000713835 0.000281504 5 1 -0.000452620 -0.000723472 0.000018551 6 1 0.000382765 0.000864007 0.000398869 7 8 0.007303949 0.000180863 -0.009339255 ------------------------------------------------------------------- Cartesian Forces: Max 0.009339255 RMS 0.003369446 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.004701( 1) 3 N 1 -0.003965( 2) 2 0.000513( 7) 4 H 3 -0.000341( 3) 1 -0.000550( 8) 2 -0.001147( 12) 0 5 H 3 -0.000305( 4) 1 -0.000546( 9) 2 0.001234( 13) 0 6 H 1 -0.000506( 5) 2 -0.000341( 10) 3 0.001553( 14) 0 7 O 1 -0.010093( 6) 2 0.013212( 11) 3 -0.014785( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014784550 RMS 0.005997274 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= 1.19D-03 Err= 2.68D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.78D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 8.30D-08 Maximum DWI energy std dev = 0.000000585 at pt 62 Maximum DWI gradient std dev = 0.045412503 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 1.36902 # 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 -0.072814 0.289464 -0.461829 2 8 0 -0.034256 0.361516 0.830332 3 7 0 1.068507 0.222378 -1.145785 4 1 0 1.069807 0.213993 -2.153409 5 1 0 1.927583 0.018152 -0.655756 6 1 0 -0.984812 0.510957 -1.009513 7 8 0 -0.973723 -0.820483 0.760063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.294743 0.000000 3 N 1.332257 2.267264 0.000000 4 H 2.042723 3.184875 1.007659 0.000000 5 H 2.028005 2.484989 1.009875 1.736979 0.000000 6 H 1.086627 2.076276 2.077972 2.370262 2.974903 7 O 1.880596 1.511509 2.981697 3.706005 3.335480 6 7 6 H 0.000000 7 O 2.214556 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6848237 5.9277934 5.3929890 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4919521393 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= 8.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000555 -0.000484 0.000396 Rot= 0.999999 -0.000373 -0.000321 0.001057 Ang= -0.13 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) = -245.043775682 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0035 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 0.11458135D+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 -0.004254548 -0.001090991 0.002845283 2 8 -0.000749016 0.005970813 0.005589289 3 7 -0.003231198 -0.004734523 0.001913891 4 1 -0.000386817 -0.000843947 0.000311091 5 1 -0.000511900 -0.000860352 0.000032365 6 1 0.000399817 0.000987340 0.000447732 7 8 0.008733662 0.000571660 -0.011139651 ------------------------------------------------------------------- Cartesian Forces: Max 0.011139651 RMS 0.003996134 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.005589( 1) 3 N 1 -0.004704( 2) 2 0.000540( 7) 4 H 3 -0.000381( 3) 1 -0.000654( 8) 2 -0.001359( 12) 0 5 H 3 -0.000335( 4) 1 -0.000642( 9) 2 0.001462( 13) 0 6 H 1 -0.000542( 5) 2 -0.000414( 10) 3 0.001772( 14) 0 7 O 1 -0.012240( 6) 2 0.015046( 11) 3 -0.016986( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016985681 RMS 0.006962128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.78D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.85D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 7.06D-08 Maximum DWI energy std dev = 0.000000497 at pt 59 Maximum DWI gradient std dev = 0.038764163 at pt 38 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 = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 1.59724 # 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 -0.080278 0.286961 -0.455917 2 8 0 -0.035346 0.370601 0.838905 3 7 0 1.062284 0.214275 -1.142092 4 1 0 1.060584 0.192798 -2.149489 5 1 0 1.918505 -0.003955 -0.653250 6 1 0 -0.985315 0.536140 -1.003342 7 8 0 -0.960456 -0.819501 0.743061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.298299 0.000000 3 N 1.334753 2.270150 0.000000 4 H 2.044167 3.187974 1.007627 0.000000 5 H 2.029460 2.486836 1.009805 1.735936 0.000000 6 H 1.086672 2.079355 2.077381 2.370072 2.974297 7 O 1.853786 1.510417 2.951944 3.670995 3.302003 6 7 6 H 0.000000 7 O 2.210951 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1260616 6.0215921 5.4576004 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7221869459 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= 8.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000551 -0.000507 0.000405 Rot= 0.999999 -0.000343 -0.000307 0.001032 Ang= -0.13 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) = -245.044997227 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0035 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 0.11688478D+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 -0.004966597 -0.001633654 0.003356004 2 8 -0.000864313 0.006689664 0.006490679 3 7 -0.003696496 -0.005264909 0.002235354 4 1 -0.000454530 -0.000973446 0.000360133 5 1 -0.000598747 -0.000993591 0.000035319 6 1 0.000397353 0.001104348 0.000485445 7 8 0.010183329 0.001071588 -0.012962934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962934 RMS 0.004627745 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.006491( 1) 3 N 1 -0.005428( 2) 2 0.000558( 7) 4 H 3 -0.000441( 3) 1 -0.000770( 8) 2 -0.001568( 12) 0 5 H 3 -0.000395( 4) 1 -0.000745( 9) 2 0.001690( 13) 0 6 H 1 -0.000556( 5) 2 -0.000487( 10) 3 0.001979( 14) 0 7 O 1 -0.014473( 6) 2 0.016702( 11) 3 -0.019015( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019015408 RMS 0.007887510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.81D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.87D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 6.27D-08 Maximum DWI energy std dev = 0.000000413 at pt 50 Maximum DWI gradient std dev = 0.033337077 at pt 38 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 = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 1.82546 # 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 -0.088009 0.283797 -0.449933 2 8 0 -0.036449 0.379369 0.847502 3 7 0 1.056176 0.206500 -1.138413 4 1 0 1.051164 0.171748 -2.145373 5 1 0 1.909232 -0.025964 -0.650794 6 1 0 -0.985384 0.560396 -0.997000 7 8 0 -0.947078 -0.817951 0.725973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.301971 0.000000 3 N 1.337586 2.273229 0.000000 4 H 2.045676 3.191130 1.007573 0.000000 5 H 2.031075 2.488947 1.009711 1.734687 0.000000 6 H 1.086772 2.082171 2.076826 2.370092 2.973631 7 O 1.826089 1.509169 2.922064 3.635534 3.268216 6 7 6 H 0.000000 7 O 2.206795 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6085164 6.1180083 5.5229157 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9642810163 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= 8.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000550 -0.000524 0.000413 Rot= 0.999999 -0.000316 -0.000295 0.001008 Ang= -0.13 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) = -245.046397024 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0035 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 0.13046894D+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 -0.005722870 -0.002254454 0.003865945 2 8 -0.000976253 0.007347163 0.007393022 3 7 -0.004158335 -0.005721750 0.002560211 4 1 -0.000521767 -0.001103754 0.000392534 5 1 -0.000669397 -0.001137653 0.000044008 6 1 0.000413648 0.001192454 0.000534329 7 8 0.011634974 0.001677994 -0.014790048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014790048 RMS 0.005260618 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.007393( 1) 3 N 1 -0.006131( 2) 2 0.000573( 7) 4 H 3 -0.000485( 3) 1 -0.000886( 8) 2 -0.001781( 12) 0 5 H 3 -0.000436( 4) 1 -0.000843( 9) 2 0.001933( 13) 0 6 H 1 -0.000592( 5) 2 -0.000560( 10) 3 0.002136( 14) 0 7 O 1 -0.016765( 6) 2 0.018165( 11) 3 -0.020842( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020841645 RMS 0.008763688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.78D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.85D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 5.16D-08 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.029403374 at pt 38 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 = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 2.05368 # 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 -0.095997 0.280010 -0.443875 2 8 0 -0.037557 0.387831 0.856116 3 7 0 1.050194 0.199081 -1.134754 4 1 0 1.041563 0.150696 -2.141104 5 1 0 1.899780 -0.048128 -0.648427 6 1 0 -0.985029 0.583405 -0.990450 7 8 0 -0.933614 -0.815849 0.708813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.305763 0.000000 3 N 1.340753 2.276487 0.000000 4 H 2.047279 3.194380 1.007549 0.000000 5 H 2.032890 2.491382 1.009664 1.733249 0.000000 6 H 1.086817 2.084649 2.076213 2.370299 2.972867 7 O 1.797553 1.507800 2.892113 3.599661 3.234133 6 7 6 H 0.000000 7 O 2.201829 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1300228 6.2168492 5.5888027 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2184214374 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= 8.89D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= -0.000548 -0.000561 0.000421 Rot= 0.999999 -0.000285 -0.000283 0.000984 Ang= -0.12 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) = -245.047973545 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0036 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 0.13574969D+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 -0.006450730 -0.002963965 0.004393112 2 8 -0.001082198 0.007948579 0.008285024 3 7 -0.004545561 -0.006117212 0.002858159 4 1 -0.000595045 -0.001229857 0.000448851 5 1 -0.000774187 -0.001275889 0.000038178 6 1 0.000391318 0.001276745 0.000559626 7 8 0.013056403 0.002361599 -0.016582951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016582951 RMS 0.005881265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.008285( 1) 3 N 1 -0.006794( 2) 2 0.000584( 7) 4 H 3 -0.000552( 3) 1 -0.001012( 8) 2 -0.001984( 12) 0 5 H 3 -0.000515( 4) 1 -0.000950( 9) 2 0.002172( 13) 0 6 H 1 -0.000583( 5) 2 -0.000631( 10) 3 0.002284( 14) 0 7 O 1 -0.019062( 6) 2 0.019437( 11) 3 -0.022455( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022454756 RMS 0.009583368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.71D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.80D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 4.69D-08 Maximum DWI energy std dev = 0.000000381 at pt 34 Maximum DWI gradient std dev = 0.025456540 at pt 38 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 = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 2.28191 # 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 -0.023041 0.284774 -0.507224 2 8 0 -0.027976 0.275514 0.763639 3 7 0 1.119619 0.297635 -1.173867 4 1 0 1.135458 0.387057 -2.177324 5 1 0 1.992589 0.204708 -0.674093 6 1 0 -0.960847 0.291272 -1.055659 7 8 0 -1.071484 -0.805372 0.890766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.270906 0.000000 3 N 1.322970 2.251975 0.000000 4 H 2.035145 3.164694 1.007558 0.000000 5 H 2.024109 2.480882 1.010191 1.740008 0.000000 6 H 1.086418 2.044588 2.083830 2.379454 2.979239 7 O 2.059618 1.507774 3.206285 3.963036 3.585748 6 7 6 H 0.000000 7 O 2.236837 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9825590 5.2931336 4.9191041 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 119.1141900111 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= 8.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.006036 0.005506 -0.004115 Rot= 0.999907 0.004366 0.003876 -0.012356 Ang= 1.57 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) = -245.040048692 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.12080992D+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 0.000101732 -0.000381047 -0.000374098 2 8 -0.000066039 -0.001043624 -0.000579837 3 7 0.000522908 0.000831319 -0.000242169 4 1 0.000014763 0.000080837 0.000045720 5 1 -0.000054598 0.000093479 -0.000039305 6 1 0.000190580 -0.000101771 0.000036745 7 8 -0.000709346 0.000520807 0.001152945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152945 RMS 0.000484140 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.000580( 1) 3 N 1 0.000536( 2) 2 -0.000118( 7) 4 H 3 -0.000039( 3) 1 0.000022( 8) 2 0.000138( 12) 0 5 H 3 -0.000076( 4) 1 0.000023( 9) 2 -0.000141( 13) 0 6 H 1 -0.000186( 5) 2 0.000136( 10) 3 -0.000169( 14) 0 7 O 1 0.000857( 6) 2 -0.003003( 11) 3 0.002485( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003002972 RMS 0.001055009 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= 5.95D-04 Err= 4.04D-02 PEZero: N= 3 I= 2 D= 5.95D-04 Err= 1.33D-02 PEZero: N= 3 I= 1 D= 1.19D-03 Err= 2.05D-02 PEZero: N= 4 I= 3 D= 2.97D-04 Err= 5.00D-04 PEZero: N= 4 I= 2 D= 8.92D-04 Err= 1.27D-02 PEZero: N= 5 I= 4 D= 2.97D-04 Err= 3.12D-04 PEZero: N= 5 I= 3 D= 5.95D-04 Err= 3.18D-05 PEZero: N= 5 I= 2 D= 1.19D-03 Err= 6.69D-03 PEZero: N= 6 I= 5 D= 1.49D-04 Err= 2.32D-04 PEZero: N= 6 I= 4 D= 4.46D-04 Err= 2.61D-06 PEZero: N= 6 I= 3 D= 7.43D-04 Err= 1.59D-05 Maximum DWI energy std dev = 0.000000127 at pt 43 Maximum DWI gradient std dev = 0.274134918 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22816 NET REACTION COORDINATE UP TO THIS POINT = 0.22816 # 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 -0.017850 0.281059 -0.512747 2 8 0 -0.027561 0.263189 0.755667 3 7 0 1.125869 0.308546 -1.176969 4 1 0 1.142363 0.407006 -2.179532 5 1 0 1.999404 0.227475 -0.676050 6 1 0 -0.955690 0.263690 -1.061575 7 8 0 -1.082428 -0.800743 0.906219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.268577 0.000000 3 N 1.322890 2.251119 0.000000 4 H 2.034731 3.163036 1.007521 0.000000 5 H 2.024562 2.481869 1.010226 1.739887 0.000000 6 H 1.086765 2.040537 2.085237 2.381637 2.980356 7 O 2.077759 1.505776 3.232146 3.991267 3.613654 6 7 6 H 0.000000 7 O 2.240824 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 33.0235571 5.2286888 4.8658278 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9867739535 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= 8.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000529 0.000435 -0.000325 Rot= 0.999999 0.000591 0.000426 -0.001202 Ang= 0.16 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) = -245.040240572 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.11997838D+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 0.000187583 -0.000622279 -0.000721604 2 8 -0.000131220 -0.002063751 -0.001078754 3 7 0.000914401 0.001417018 -0.000427370 4 1 0.000029933 0.000185509 0.000066835 5 1 -0.000072199 0.000245231 -0.000052383 6 1 0.000369839 -0.000203387 0.000054079 7 8 -0.001298337 0.001041660 0.002159198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159198 RMS 0.000903213 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001079( 1) 3 N 1 0.000961( 2) 2 -0.000252( 7) 4 H 3 -0.000052( 3) 1 0.000042( 8) 2 0.000312( 12) 0 5 H 3 -0.000114( 4) 1 0.000045( 9) 2 -0.000387( 13) 0 6 H 1 -0.000352( 5) 2 0.000294( 10) 3 -0.000338( 14) 0 7 O 1 0.001554( 6) 2 -0.005803( 11) 3 0.004722( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005803170 RMS 0.002018682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 6.73D-02 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 6.41D-03 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 5.77D-02 PEZero: N= 4 I= 3 D= 5.94D-04 Err= 9.08D-06 PEZero: N= 4 I= 2 D= 1.78D-03 Err= 6.42D-03 Maximum DWI energy std dev = 0.000000483 at pt 17 Maximum DWI gradient std dev = 0.135738866 at pt 72 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 = 0.22814 NET REACTION COORDINATE UP TO THIS POINT = 0.45630 # 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 -0.013013 0.276513 -0.518247 2 8 0 -0.027353 0.250325 0.747880 3 7 0 1.131913 0.319386 -1.179843 4 1 0 1.149075 0.429015 -2.181216 5 1 0 2.005891 0.253332 -0.677335 6 1 0 -0.949702 0.236418 -1.067874 7 8 0 -1.092685 -0.795189 0.921186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.266478 0.000000 3 N 1.323028 2.250507 0.000000 4 H 2.034496 3.161568 1.007503 0.000000 5 H 2.025295 2.483007 1.010304 1.739729 0.000000 6 H 1.086777 2.036635 2.086275 2.383587 2.981331 7 O 2.094327 1.502687 3.256599 4.018590 3.640857 6 7 6 H 0.000000 7 O 2.245221 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1416538 5.1693243 4.8155369 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.8848875549 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= 8.52D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000559 0.000606 -0.000320 Rot= 0.999999 0.000624 0.000477 -0.001327 Ang= 0.18 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) = -245.040548087 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.11927036D+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 0.000498979 -0.000861706 -0.000969993 2 8 -0.000124495 -0.002900428 -0.001577871 3 7 0.001310430 0.002032257 -0.000565213 4 1 0.000031925 0.000256637 0.000110986 5 1 -0.000146971 0.000346020 -0.000083931 6 1 0.000343817 -0.000306045 0.000003834 7 8 -0.001913686 0.001433265 0.003082187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082187 RMS 0.001284942 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001578( 1) 3 N 1 0.001303( 2) 2 -0.000414( 7) 4 H 3 -0.000090( 3) 1 0.000040( 8) 2 0.000433( 12) 0 5 H 3 -0.000205( 4) 1 0.000038( 9) 2 -0.000540( 13) 0 6 H 1 -0.000307( 5) 2 0.000360( 10) 3 -0.000521( 14) 0 7 O 1 0.002277( 6) 2 -0.008075( 11) 3 0.006760( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008074575 RMS 0.002845738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 1.26D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 8.40D-06 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 1.11D-07 Maximum DWI energy std dev = 0.000000470 at pt 30 Maximum DWI gradient std dev = 0.089318429 at pt 37 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 = 0.22819 NET REACTION COORDINATE UP TO THIS POINT = 0.68449 # 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 -0.008330 0.271525 -0.523769 2 8 0 -0.027270 0.237141 0.740144 3 7 0 1.137853 0.330420 -1.182554 4 1 0 1.155327 0.450357 -2.182604 5 1 0 2.011673 0.278835 -0.678276 6 1 0 -0.943324 0.209611 -1.074435 7 8 0 -1.102571 -0.789124 0.935962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264523 0.000000 3 N 1.323330 2.250107 0.000000 4 H 2.034162 3.160135 1.007368 0.000000 5 H 2.025917 2.484138 1.010208 1.739469 0.000000 6 H 1.086866 2.032882 2.087482 2.385442 2.982237 7 O 2.110250 1.499279 3.280395 4.044734 3.666718 6 7 6 H 0.000000 7 O 2.250450 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3216032 5.1129809 4.7668685 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.7915635237 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= 8.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000530 0.000592 -0.000304 Rot= 0.999999 0.000654 0.000486 -0.001328 Ang= 0.18 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) = -245.040958264 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.11857452D+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 0.000682520 -0.001200828 -0.001213987 2 8 -0.000129761 -0.003697565 -0.001958200 3 7 0.001491972 0.002590811 -0.000629172 4 1 0.000059548 0.000335993 0.000070151 5 1 -0.000090972 0.000445545 -0.000067186 6 1 0.000363509 -0.000377706 -0.000033637 7 8 -0.002376815 0.001903749 0.003832030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832030 RMS 0.001615485 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001958( 1) 3 N 1 0.001577( 2) 2 -0.000585( 7) 4 H 3 -0.000043( 3) 1 0.000085( 8) 2 0.000559( 12) 0 5 H 3 -0.000159( 4) 1 0.000075( 9) 2 -0.000712( 13) 0 6 H 1 -0.000308( 5) 2 0.000449( 10) 3 -0.000647( 14) 0 7 O 1 0.002764( 6) 2 -0.010274( 11) 3 0.008637( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010274102 RMS 0.003615157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 1.92D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.28D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 8.34D-08 Maximum DWI energy std dev = 0.000000479 at pt 37 Maximum DWI gradient std dev = 0.062469601 at pt 28 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 = 0.22820 NET REACTION COORDINATE UP TO THIS POINT = 0.91269 # 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 -0.003883 0.265797 -0.529262 2 8 0 -0.027267 0.223635 0.732586 3 7 0 1.143576 0.341531 -1.185077 4 1 0 1.161300 0.472214 -2.183711 5 1 0 2.017069 0.305533 -0.678837 6 1 0 -0.936448 0.183459 -1.081329 7 8 0 -1.112004 -0.782399 0.950351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.262769 0.000000 3 N 1.323817 2.249934 0.000000 4 H 2.034075 3.158999 1.007304 0.000000 5 H 2.026869 2.485584 1.010230 1.739186 0.000000 6 H 1.086846 2.029412 2.088599 2.387293 2.983314 7 O 2.125065 1.495387 3.303167 4.069927 3.691740 6 7 6 H 0.000000 7 O 2.256419 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 36.5642185 5.0604069 4.7202721 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.7090708141 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= 8.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000523 0.000661 -0.000296 Rot= 0.999999 0.000679 0.000508 -0.001373 Ang= 0.18 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) = -245.041458264 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 0.11809610D+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 0.000926946 -0.001509352 -0.001398441 2 8 -0.000129829 -0.004401365 -0.002298596 3 7 0.001722837 0.003096263 -0.000670251 4 1 0.000057741 0.000390741 0.000097403 5 1 -0.000151731 0.000527459 -0.000083725 6 1 0.000322929 -0.000452126 -0.000089209 7 8 -0.002748893 0.002348380 0.004442820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442820 RMS 0.001907005 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002299( 1) 3 N 1 0.001737( 2) 2 -0.000760( 7) 4 H 3 -0.000066( 3) 1 0.000077( 8) 2 0.000651( 12) 0 5 H 3 -0.000228( 4) 1 0.000054( 9) 2 -0.000838( 13) 0 6 H 1 -0.000247( 5) 2 0.000508( 10) 3 -0.000781( 14) 0 7 O 1 0.003126( 6) 2 -0.012191( 11) 3 0.010275( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012191280 RMS 0.004281580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 1.73D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.15D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 7.94D-08 Maximum DWI energy std dev = 0.000000596 at pt 49 Maximum DWI gradient std dev = 0.051142842 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22821 NET REACTION COORDINATE UP TO THIS POINT = 1.14090 # 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 0.000444 0.259564 -0.534763 2 8 0 -0.027319 0.209863 0.725119 3 7 0 1.149125 0.352833 -1.187407 4 1 0 1.166787 0.493455 -2.184533 5 1 0 2.021727 0.332026 -0.679025 6 1 0 -0.929301 0.157750 -1.088519 7 8 0 -1.121088 -0.775180 0.964472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.261167 0.000000 3 N 1.324428 2.249937 0.000000 4 H 2.033913 3.157909 1.007148 0.000000 5 H 2.027720 2.486993 1.010110 1.738832 0.000000 6 H 1.086940 2.026220 2.089902 2.389044 2.984397 7 O 2.139214 1.491285 3.325186 4.093903 3.715410 6 7 6 H 0.000000 7 O 2.263165 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 37.8650076 5.0108178 4.6753934 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.6334315323 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= 8.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000490 0.000651 -0.000282 Rot= 0.999999 0.000708 0.000518 -0.001380 Ang= 0.19 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) = -245.042034001 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.11792751D+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 0.001022069 -0.001880631 -0.001579942 2 8 -0.000136738 -0.005030265 -0.002526119 3 7 0.001768867 0.003515044 -0.000651985 4 1 0.000075517 0.000449318 0.000056732 5 1 -0.000106529 0.000611494 -0.000059078 6 1 0.000353156 -0.000488036 -0.000115730 7 8 -0.002976342 0.002823075 0.004876121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005030265 RMS 0.002141111 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002526( 1) 3 N 1 0.001830( 2) 2 -0.000933( 7) 4 H 3 -0.000021( 3) 1 0.000105( 8) 2 0.000742( 12) 0 5 H 3 -0.000186( 4) 1 0.000066( 9) 2 -0.000985( 13) 0 6 H 1 -0.000261( 5) 2 0.000588( 10) 3 -0.000843( 14) 0 7 O 1 0.003278( 6) 2 -0.013918( 11) 3 0.011672( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013918202 RMS 0.004857965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.24D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.49D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 8.79D-08 Maximum DWI energy std dev = 0.000000651 at pt 36 Maximum DWI gradient std dev = 0.041176819 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22821 NET REACTION COORDINATE UP TO THIS POINT = 1.36911 # 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 0.004563 0.252580 -0.540226 2 8 0 -0.027393 0.195825 0.717855 3 7 0 1.154388 0.364179 -1.189512 4 1 0 1.171967 0.515239 -2.185059 5 1 0 2.025905 0.359932 -0.678735 6 1 0 -0.921696 0.132844 -1.096071 7 8 0 -1.129718 -0.767337 0.978134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.259766 0.000000 3 N 1.325188 2.250111 0.000000 4 H 2.034035 3.157119 1.007096 0.000000 5 H 2.028923 2.488660 1.010175 1.738488 0.000000 6 H 1.086856 2.023381 2.091022 2.390721 2.985647 7 O 2.152265 1.486791 3.346066 4.116862 3.738169 6 7 6 H 0.000000 7 O 2.270666 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 39.2216105 4.9649283 4.6327727 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5675008629 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= 8.21D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000482 0.000733 -0.000272 Rot= 0.999999 0.000733 0.000543 -0.001431 Ang= 0.19 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) = -245.042671234 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.11818992D+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 0.001226235 -0.002163574 -0.001676869 2 8 -0.000122168 -0.005531335 -0.002727983 3 7 0.001923571 0.003871559 -0.000619278 4 1 0.000055083 0.000476269 0.000107096 5 1 -0.000226976 0.000667793 -0.000089000 6 1 0.000287570 -0.000542004 -0.000173773 7 8 -0.003143314 0.003221292 0.005179807 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531335 RMS 0.002333632 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002728( 1) 3 N 1 0.001815( 2) 2 -0.001092( 7) 4 H 3 -0.000069( 3) 1 0.000065( 8) 2 0.000791( 12) 0 5 H 3 -0.000310( 4) 1 0.000006( 9) 2 -0.001060( 13) 0 6 H 1 -0.000176( 5) 2 0.000625( 10) 3 -0.000942( 14) 0 7 O 1 0.003353( 6) 2 -0.015239( 11) 3 0.012795( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.015239213 RMS 0.005305797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 1.77D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.18D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 7.40D-08 Maximum DWI energy std dev = 0.000000741 at pt 36 Maximum DWI gradient std dev = 0.042183143 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 1.59733 # 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 0.008631 0.245174 -0.545698 2 8 0 -0.027456 0.181581 0.710660 3 7 0 1.159450 0.375742 -1.191402 4 1 0 1.176543 0.536043 -2.185292 5 1 0 2.029131 0.387203 -0.678052 6 1 0 -0.913996 0.108150 -1.103892 7 8 0 -1.138065 -0.759081 0.991527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258483 0.000000 3 N 1.326035 2.250396 0.000000 4 H 2.033935 3.156231 1.006879 0.000000 5 H 2.029806 2.490051 1.009953 1.738054 0.000000 6 H 1.087013 2.020877 2.092473 2.392252 2.986839 7 O 2.164832 1.482290 3.366241 4.138470 3.759334 6 7 6 H 0.000000 7 O 2.278833 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 40.6276419 4.9216235 4.5918355 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5060510774 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= 8.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000434 0.000694 -0.000256 Rot= 0.999999 0.000766 0.000550 -0.001433 Ang= 0.20 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) = -245.043354834 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.11886424D+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 0.001195872 -0.002537625 -0.001813496 2 8 -0.000109495 -0.005934249 -0.002785406 3 7 0.001755567 0.004108398 -0.000524826 4 1 0.000078294 0.000518941 0.000027605 5 1 -0.000120862 0.000741062 -0.000031183 6 1 0.000364961 -0.000527010 -0.000169279 7 8 -0.003164337 0.003630484 0.005296587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934249 RMS 0.002458304 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002785( 1) 3 N 1 0.001745( 2) 2 -0.001237( 7) 4 H 3 0.000014( 3) 1 0.000103( 8) 2 0.000852( 12) 0 5 H 3 -0.000198( 4) 1 0.000021( 9) 2 -0.001202( 13) 0 6 H 1 -0.000245( 5) 2 0.000696( 10) 3 -0.000911( 14) 0 7 O 1 0.003223( 6) 2 -0.016309( 11) 3 0.013636( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016309350 RMS 0.005646520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 2.59D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 1.72D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 7.42D-08 Maximum DWI energy std dev = 0.000000753 at pt 36 Maximum DWI gradient std dev = 0.033123959 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22821 NET REACTION COORDINATE UP TO THIS POINT = 1.82554 # 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 0.012470 0.236898 -0.551098 2 8 0 -0.027459 0.167127 0.703753 3 7 0 1.164098 0.387211 -1.193025 4 1 0 1.180888 0.558011 -2.185216 5 1 0 2.031926 0.417083 -0.676723 6 1 0 -0.905733 0.084658 -1.112080 7 8 0 -1.145916 -0.750177 1.004299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257423 0.000000 3 N 1.326994 2.250781 0.000000 4 H 2.034369 3.155794 1.006925 0.000000 5 H 2.031367 2.491838 1.010240 1.737722 0.000000 6 H 1.086726 2.018766 2.093393 2.393673 2.988291 7 O 2.176105 1.477403 3.384975 4.159132 3.779816 6 7 6 H 0.000000 7 O 2.287728 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 42.0745759 4.8823199 4.5536013 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4546016588 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.96D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000437 0.000841 -0.000244 Rot= 0.999998 0.000791 0.000584 -0.001515 Ang= 0.21 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) = -245.044069962 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.11986201D+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 0.001470576 -0.002675387 -0.001774572 2 8 -0.000053573 -0.006177644 -0.002893200 3 7 0.002004335 0.004321491 -0.000439841 4 1 0.000016334 0.000500083 0.000160446 5 1 -0.000435159 0.000744907 -0.000133436 6 1 0.000200110 -0.000595648 -0.000255950 7 8 -0.003202622 0.003882198 0.005336552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177644 RMS 0.002556018 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002893( 1) 3 N 1 0.001577( 2) 2 -0.001339( 7) 4 H 3 -0.000121( 3) 1 -0.000010( 8) 2 0.000834( 12) 0 5 H 3 -0.000520( 4) 1 -0.000111( 9) 2 -0.001158( 13) 0 6 H 1 -0.000061( 5) 2 0.000682( 10) 3 -0.001043( 14) 0 7 O 1 0.003134( 6) 2 -0.016832( 11) 3 0.014206( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016831768 RMS 0.005839388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 1.34D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 8.91D-06 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 7.48D-08 Maximum DWI energy std dev = 0.000000820 at pt 71 Maximum DWI gradient std dev = 0.052788927 at pt 38 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 = 0.22822 NET REACTION COORDINATE UP TO THIS POINT = 2.05376 # 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 0.016434 0.228519 -0.556536 2 8 0 -0.027379 0.152537 0.696774 3 7 0 1.168638 0.399123 -1.194448 4 1 0 1.184298 0.577495 -2.184879 5 1 0 2.033252 0.444023 -0.675205 6 1 0 -0.897814 0.060394 -1.120409 7 8 0 -1.153695 -0.741072 1.016987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.256376 0.000000 3 N 1.328010 2.251218 0.000000 4 H 2.034009 3.154786 1.006486 0.000000 5 H 2.031768 2.492688 1.009548 1.737140 0.000000 6 H 1.087229 2.017003 2.095339 2.394928 2.989403 7 O 2.187529 1.472977 3.403486 4.178131 3.797973 6 7 6 H 0.000000 7 O 2.297016 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 43.5580203 4.8443029 4.5164170 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4016110926 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634799/Gau-157094.chk" B after Tr= 0.000350 0.000667 -0.000226 Rot= 0.999998 0.000831 0.000573 -0.001469 Ang= 0.20 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) = -245.044801147 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.12113433D+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 0.001139504 -0.003126801 -0.001966522 2 8 -0.000023254 -0.006335440 -0.002717585 3 7 0.001274757 0.004298637 -0.000281308 4 1 0.000101461 0.000557172 -0.000095817 5 1 0.000034979 0.000854819 0.000081750 6 1 0.000480718 -0.000460530 -0.000147954 7 8 -0.003008164 0.004212142 0.005127436 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335440 RMS 0.002556635 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002718( 1) 3 N 1 0.001367( 2) 2 -0.001438( 7) 4 H 3 0.000140( 3) 1 0.000141( 8) 2 0.000900( 12) 0 5 H 3 -0.000020( 4) 1 -0.000003( 9) 2 -0.001425( 13) 0 6 H 1 -0.000353( 5) 2 0.000776( 10) 3 -0.000787( 14) 0 7 O 1 0.002717( 6) 2 -0.017209( 11) 3 0.014446( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017208547 RMS 0.005931589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.19D-03 Err= 6.54D-05 PEZero: N= 3 I= 2 D= 1.19D-03 Err= 4.36D-05 PEZero: N= 3 I= 1 D= 2.38D-03 Err= 1.11D-07 Maximum DWI energy std dev = 0.000000854 at pt 35 Maximum DWI gradient std dev = 0.039074784 at pt 58 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 = 0.22817 NET REACTION COORDINATE UP TO THIS POINT = 2.28193 # 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 -245.039983 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00482 -2.28193 2 -0.00409 -2.05376 3 -0.00337 -1.82554 4 -0.00269 -1.59733 5 -0.00205 -1.36911 6 -0.00148 -1.14090 7 -0.00098 -0.91269 8 -0.00057 -0.68449 9 -0.00026 -0.45630 10 -0.00007 -0.22816 11 0.00000 0.00000 12 -0.00007 0.22805 13 -0.00029 0.45621 14 -0.00065 0.68440 15 -0.00118 0.91260 16 -0.00188 1.14081 17 -0.00275 1.36902 18 -0.00379 1.59724 19 -0.00502 1.82546 20 -0.00642 2.05368 21 -0.00799 2.28191 -------------------------------------------------------------------------- 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 0.016434 0.228519 -0.556536 2 8 0 -0.027379 0.152537 0.696774 3 7 0 1.168638 0.399123 -1.194448 4 1 0 1.184298 0.577495 -2.184879 5 1 0 2.033252 0.444023 -0.675205 6 1 0 -0.897814 0.060394 -1.120409 7 8 0 -1.153695 -0.741072 1.016987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.256376 0.000000 3 N 1.328010 2.251218 0.000000 4 H 2.034009 3.154786 1.006486 0.000000 5 H 2.031768 2.492688 1.009548 1.737140 0.000000 6 H 1.087229 2.017003 2.095339 2.394928 2.989403 7 O 2.187529 1.472977 3.403486 4.178131 3.797973 6 7 6 H 0.000000 7 O 2.297016 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 43.5580203 4.8443029 4.5164170 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.22392 -19.07922 -14.40812 -10.32746 -1.15272 Alpha occ. eigenvalues -- -0.99452 -0.83457 -0.68887 -0.61796 -0.56509 Alpha occ. eigenvalues -- -0.49540 -0.48270 -0.39378 -0.36771 -0.22107 Alpha occ. eigenvalues -- -0.20736 Alpha virt. eigenvalues -- -0.06356 -0.03223 0.00876 0.04113 0.04158 Alpha virt. eigenvalues -- 0.05161 0.07332 0.08291 0.10760 0.12692 Alpha virt. eigenvalues -- 0.15327 0.17357 0.18955 0.20822 0.23119 Alpha virt. eigenvalues -- 0.23917 0.25483 0.26872 0.28383 0.30093 Alpha virt. eigenvalues -- 0.31827 0.35640 0.39283 0.45932 0.46212 Alpha virt. eigenvalues -- 0.50531 0.54041 0.60461 0.62963 0.64621 Alpha virt. eigenvalues -- 0.67245 0.71515 0.74597 0.78047 0.84295 Alpha virt. eigenvalues -- 0.88761 0.94740 0.99846 1.02810 1.06180 Alpha virt. eigenvalues -- 1.08265 1.10397 1.12173 1.16159 1.21697 Alpha virt. eigenvalues -- 1.22385 1.31537 1.35094 1.42951 1.44762 Alpha virt. eigenvalues -- 1.48953 1.57810 1.60293 1.63782 1.64918 Alpha virt. eigenvalues -- 1.69184 1.71958 1.73072 1.80333 1.91089 Alpha virt. eigenvalues -- 1.93361 2.02514 2.05852 2.14720 2.18551 Alpha virt. eigenvalues -- 2.27015 2.42598 2.46782 2.51076 2.64124 Alpha virt. eigenvalues -- 2.67414 2.72596 2.73878 2.78002 3.12426 Alpha virt. eigenvalues -- 3.23422 3.29659 3.33175 3.39614 3.45912 Alpha virt. eigenvalues -- 3.63179 3.78827 3.92180 4.74604 4.77406 Alpha virt. eigenvalues -- 4.84850 4.86465 4.87250 4.93938 5.04198 Alpha virt. eigenvalues -- 5.05903 5.07861 5.29269 5.35117 5.53011 Alpha virt. eigenvalues -- 5.96321 6.77064 6.79833 6.82230 6.93345 Alpha virt. eigenvalues -- 6.96676 7.00272 7.04598 7.18860 7.23631 Alpha virt. eigenvalues -- 7.44804 23.99698 35.53566 49.87400 49.92661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.632012 0.361371 0.373309 -0.032563 -0.005520 0.425885 2 O 0.361371 7.845259 -0.074839 0.004553 0.012259 -0.009226 3 N 0.373309 -0.074839 6.320532 0.371919 0.345831 -0.070386 4 H -0.032563 0.004553 0.371919 0.428677 -0.019200 0.000225 5 H -0.005520 0.012259 0.345831 -0.019200 0.409484 0.006359 6 H 0.425885 -0.009226 -0.070386 0.000225 0.006359 0.498145 7 O -0.028068 -0.012417 0.025188 -0.001036 -0.002259 -0.010095 7 1 C -0.028068 2 O -0.012417 3 N 0.025188 4 H -0.001036 5 H -0.002259 6 H -0.010095 7 O 8.543310 Mulliken charges: 1 1 C 0.273573 2 O -0.126960 3 N -0.291553 4 H 0.247424 5 H 0.253046 6 H 0.159093 7 O -0.514623 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432666 2 O -0.126960 3 N 0.208917 7 O -0.514623 APT charges: 1 1 C -0.055603 2 O -0.149606 3 N -0.709283 4 H 0.667707 5 H 0.489910 6 H 0.340342 7 O -0.583467 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.284739 2 O -0.149606 3 N 0.448334 7 O -0.583467 Electronic spatial extent (au): = 277.5737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4502 Y= 2.6235 Z= -5.8762 Tot= 7.8241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2671 YY= -25.4977 ZZ= -21.1497 XY= -0.5043 XZ= 0.7753 YZ= 0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3711 YY= -2.8596 ZZ= 1.4885 XY= -0.5043 XZ= 0.7753 YZ= 0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8969 YYY= 0.6200 ZZZ= -13.3283 XYY= 0.5382 XXY= 4.2724 XXZ= -6.9979 XZZ= 7.7485 YZZ= 5.3329 YYZ= 0.4099 XYZ= -3.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.6558 YYYY= -56.0438 ZZZZ= -125.3126 XXXY= -20.2123 XXXZ= 45.2037 YYYX= -27.4818 YYYZ= 26.3638 ZZZX= 39.9600 ZZZY= 18.2037 XXYY= -31.5435 XXZZ= -43.6460 YYZZ= -35.1611 XXYZ= 5.2504 YYXZ= 16.8472 ZZXY= -5.6119 N-N= 1.184016110926D+02 E-N=-8.132676543781D+02 KE= 2.442554310438D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.607 13.969 37.724 -20.711 -12.921 62.617 This type of calculation cannot be archived. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 16 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 16 minutes 40.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 03:33:25 2024.