Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634772/Gau-144705.inp" -scrdir="/scratch/webmo-5066/634772/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144706. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) IRC=(CalcFC) Geom=Connectivity ----------------------------------------------------- 1/10=4,18=10,26=3,38=1,44=3,57=2,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,26=3,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,26=3,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ---------------------------- CH3O2N TS? Chase Insertion 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 1.19651 B2 1.42023 B3 1.01824 B4 1.10345 B5 1.09871 B6 2.49209 A1 121.94107 A2 114.7912 A3 121.74194 A4 126.34254 A5 148.28131 D1 -16.63645 D2 139.90883 D3 179.53487 D4 -29.71355 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 1.196513 3 7 0 1.205200 0.000000 -0.751370 4 1 0 2.036093 0.264653 -0.225651 5 1 0 1.318023 -0.604335 -1.667692 6 1 0 -0.884969 -0.007184 -0.651108 7 8 0 1.137940 0.649426 -2.119871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.196513 0.000000 3 N 1.420234 2.290580 0.000000 4 H 2.065584 2.497652 1.018237 0.000000 5 H 2.209887 3.210307 1.103447 1.830369 0.000000 6 H 1.098710 2.048639 2.092585 2.964374 2.498640 7 O 2.492090 3.565819 1.516269 2.131385 1.344921 6 7 6 H 0.000000 7 O 2.584678 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): 42.8755770 4.4329709 4.1748053 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 116.2094958891 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.048540629 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.12836269D+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= 1.95D-01 1.15D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.08D-01 1.40D-01. 18 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 3.60D-03 1.24D-02. 18 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 4.37D-05 1.10D-03. 18 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.56D-07 8.95D-05. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 3.30D-10 3.34D-06. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 4.98D-13 1.14D-07. 1 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 9.83D-16 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 117 with 18 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16831 -19.13194 -14.44235 -10.32720 -1.11695 Alpha occ. eigenvalues -- -1.05652 -0.84918 -0.67885 -0.59212 -0.54520 Alpha occ. eigenvalues -- -0.49909 -0.46545 -0.40701 -0.33205 -0.28793 Alpha occ. eigenvalues -- -0.27046 Alpha virt. eigenvalues -- -0.07880 -0.01168 0.00375 0.01541 0.04516 Alpha virt. eigenvalues -- 0.05260 0.07887 0.09378 0.11408 0.13632 Alpha virt. eigenvalues -- 0.14423 0.16721 0.18345 0.20069 0.20799 Alpha virt. eigenvalues -- 0.23373 0.23638 0.24767 0.27038 0.27513 Alpha virt. eigenvalues -- 0.30399 0.34445 0.39559 0.45091 0.47176 Alpha virt. eigenvalues -- 0.48721 0.56677 0.59703 0.62205 0.63655 Alpha virt. eigenvalues -- 0.65978 0.67765 0.76646 0.78783 0.85754 Alpha virt. eigenvalues -- 0.90406 0.98053 1.01168 1.01606 1.06176 Alpha virt. eigenvalues -- 1.07904 1.09524 1.12138 1.15330 1.19117 Alpha virt. eigenvalues -- 1.24980 1.30970 1.32861 1.43801 1.48925 Alpha virt. eigenvalues -- 1.50200 1.52162 1.55243 1.58657 1.62005 Alpha virt. eigenvalues -- 1.65055 1.73294 1.77132 1.84946 1.86403 Alpha virt. eigenvalues -- 2.00390 2.02267 2.06047 2.15508 2.23464 Alpha virt. eigenvalues -- 2.30450 2.41462 2.47348 2.50890 2.57594 Alpha virt. eigenvalues -- 2.60384 2.74589 2.76495 2.84296 2.99414 Alpha virt. eigenvalues -- 3.22359 3.26792 3.31491 3.36984 3.39795 Alpha virt. eigenvalues -- 3.66728 3.88505 3.94411 4.57524 4.81629 Alpha virt. eigenvalues -- 4.89735 4.92122 4.93251 4.98308 5.00429 Alpha virt. eigenvalues -- 5.11774 5.13245 5.17435 5.40417 5.76603 Alpha virt. eigenvalues -- 5.99841 6.74682 6.76742 6.79429 6.79809 Alpha virt. eigenvalues -- 6.94021 6.98383 7.04380 7.15909 7.18299 Alpha virt. eigenvalues -- 7.27783 24.00224 35.46040 49.90787 49.92036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.729373 0.392902 0.147653 -0.016580 0.010048 0.433950 2 O 0.392902 8.046927 -0.059292 0.019624 0.003692 -0.047655 3 N 0.147653 -0.059292 7.002559 0.232292 0.158597 -0.089038 4 H -0.016580 0.019624 0.232292 0.485617 0.009367 0.007806 5 H 0.010048 0.003692 0.158597 0.009367 0.364017 0.002909 6 H 0.433950 -0.047655 -0.089038 0.007806 0.002909 0.543195 7 O -0.008322 0.003738 -0.125455 -0.012650 0.111728 0.010005 7 1 C -0.008322 2 O 0.003738 3 N -0.125455 4 H -0.012650 5 H 0.111728 6 H 0.010005 7 O 8.457671 Mulliken charges: 1 1 C 0.310977 2 O -0.359937 3 N -0.267317 4 H 0.274525 5 H 0.339641 6 H 0.138827 7 O -0.436715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.449804 2 O -0.359937 3 N 0.346849 7 O -0.436715 APT charges: 1 1 C 0.071311 2 O -0.331651 3 N -0.419499 4 H 0.563720 5 H 0.494998 6 H 0.282093 7 O -0.660972 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353404 2 O -0.331651 3 N 0.639219 7 O -0.660972 Electronic spatial extent (au): = 363.2589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5759 Y= -1.7381 Z= 0.4619 Tot= 1.8884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7931 YY= -23.8841 ZZ= -33.6964 XY= -1.8099 XZ= 3.2322 YZ= 4.6303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9981 YY= 1.9071 ZZ= -7.9052 XY= -1.8099 XZ= 3.2322 YZ= 4.6303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2860 YYY= -12.2342 ZZZ= 48.1960 XYY= -15.0662 XXY= -5.3662 XXZ= 14.5255 XZZ= -22.5724 YZZ= -12.4564 YYZ= 13.0787 XYZ= 5.5705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.4286 YYYY= -38.9730 ZZZZ= -302.4149 XXXY= -13.8471 XXXZ= 67.5909 YYYX= -14.2550 YYYZ= 26.3011 ZZZX= 79.4791 ZZZY= 38.0287 XXYY= -30.2234 XXZZ= -78.4762 YYZZ= -51.7788 XXYZ= 15.5030 YYXZ= 21.8016 ZZXY= -15.1206 N-N= 1.162094958891D+02 E-N=-8.086629380541D+02 KE= 2.442417503610D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.167 0.966 32.967 -6.359 -8.726 74.663 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 -0.000000723 0.000001503 0.000029616 2 8 0.000000873 0.000001089 -0.000033049 3 7 0.000000775 0.000001457 0.000002378 4 1 -0.000000307 -0.000001285 -0.000000225 5 1 0.000000455 -0.000000143 -0.000003008 6 1 -0.000000058 -0.000000284 0.000000581 7 8 -0.000001015 -0.000002337 0.000003707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033049 RMS 0.000009794 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.000033( 1) 3 N 1 0.000001( 2) 2 0.000001( 7) 4 H 3 -0.000001( 3) 1 0.000000( 8) 2 0.000002( 12) 0 5 H 3 0.000003( 4) 1 0.000001( 9) 2 0.000002( 13) 0 6 H 1 -0.000000( 5) 2 -0.000001( 10) 3 -0.000000( 14) 0 7 O 1 -0.000004( 6) 2 -0.000001( 11) 3 0.000004( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000033049 RMS 0.000008749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1046 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614932 -0.163999 0.456117 2 8 0 -0.615804 -0.164737 1.653256 3 7 0 0.588770 -0.164047 -0.291904 4 1 0 1.420144 0.102940 0.230845 5 1 0 0.699442 -0.739004 -1.254485 6 1 0 -1.500575 -0.172038 -0.194406 7 8 0 0.522696 0.482311 -1.663152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197140 0.000000 3 N 1.417192 2.287935 0.000000 4 H 2.064835 2.497997 1.017709 0.000000 5 H 2.232571 3.242625 1.126671 1.853237 0.000000 6 H 1.098911 2.048592 2.091633 2.964296 2.507049 7 O 2.490626 3.565588 1.517388 2.129921 1.299946 6 7 6 H 0.000000 7 O 2.584378 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): 43.1636813 4.4328904 4.1739936 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 116.2508975542 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -1.163333 -0.310264 0.861602 Rot= 1.000000 -0.000401 -0.000172 0.000166 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.049047822 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.12979840D+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 0.001463594 0.001102354 -0.000736605 2 8 -0.000349628 -0.000609477 0.000575682 3 7 -0.001804089 0.001574225 0.007084389 4 1 -0.000061535 0.000527044 0.000018986 5 1 -0.000456442 0.005012201 -0.008133551 6 1 0.000006790 -0.000058108 0.000027311 7 8 0.001201310 -0.007548239 0.001163789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008133551 RMS 0.003178733 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.000576( 1) 3 N 1 -0.001425( 2) 2 0.008077( 7) 4 H 3 0.000097( 3) 1 -0.000218( 8) 2 -0.000890( 12) 0 5 H 3 0.003962( 4) 1 0.004490( 9) 2 0.014958( 13) 0 6 H 1 -0.000021( 5) 2 -0.000038( 10) 3 -0.000097( 14) 0 7 O 1 -0.002408( 6) 2 0.007927( 11) 3 0.017706( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017705984 RMS 0.006880846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.72D-04 Err= 6.51D-04 PEZero: N= 3 I= 2 D= 2.72D-04 Err= 4.34D-04 PEZero: N= 3 I= 1 D= 5.45D-04 Err= 4.35D-08 Maximum DWI energy std dev = 0.000003145 at pt 38 Maximum DWI gradient std dev = 0.026861760 at pt 3 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 = 0.10458 NET REACTION COORDINATE UP TO THIS POINT = 0.10458 # 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 -0.614257 -0.163486 0.455754 2 8 0 -0.615922 -0.164945 1.653463 3 7 0 0.588063 -0.163449 -0.289206 4 1 0 1.419765 0.105884 0.230907 5 1 0 0.696788 -0.710299 -1.298691 6 1 0 -1.500552 -0.172357 -0.194239 7 8 0 0.523116 0.479638 -1.662678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197711 0.000000 3 N 1.414404 2.285509 0.000000 4 H 2.064064 2.498206 1.017244 0.000000 5 H 2.257415 3.276558 1.153224 1.878436 0.000000 6 H 1.099131 2.048567 2.090792 2.964189 2.517439 7 O 2.488971 3.565065 1.517960 2.128224 1.256423 6 7 6 H 0.000000 7 O 2.583920 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): 43.4449028 4.4329531 4.1733661 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 116.2936183487 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.66D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000068 0.000895 -0.001264 Rot= 1.000000 -0.000400 -0.000174 0.000172 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.050668490 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.13011664D+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 0.002967967 0.002344031 -0.001585467 2 8 -0.000708530 -0.001251321 0.001243058 3 7 -0.003723114 0.003771144 0.014358136 4 1 -0.000151503 0.001148442 0.000053644 5 1 -0.000914019 0.010409623 -0.017526457 6 1 0.000005720 -0.000118096 0.000055083 7 8 0.002523478 -0.016303822 0.003402003 ------------------------------------------------------------------- Cartesian Forces: Max 0.017526457 RMS 0.006747696 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.001243( 1) 3 N 1 -0.002416( 2) 2 0.018978( 7) 4 H 3 0.000203( 3) 1 -0.000513( 8) 2 -0.001940( 12) 0 5 H 3 0.008760( 4) 1 0.009534( 9) 2 0.031659( 13) 0 6 H 1 -0.000036( 5) 2 -0.000086( 10) 3 -0.000198( 14) 0 7 O 1 -0.005990( 6) 2 0.015170( 11) 3 0.038157( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038156558 RMS 0.014750210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 9.06D-06 Maximum DWI energy std dev = 0.000009344 at pt 46 Maximum DWI gradient std dev = 0.019282501 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.20912 # 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 -0.613628 -0.162976 0.455410 2 8 0 -0.616035 -0.165145 1.653666 3 7 0 0.587387 -0.162732 -0.286657 4 1 0 1.419332 0.108901 0.231061 5 1 0 0.694394 -0.683021 -1.343876 6 1 0 -1.500553 -0.172659 -0.194098 7 8 0 0.523527 0.476939 -1.662029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198260 0.000000 3 N 1.411772 2.283218 0.000000 4 H 2.063292 2.498324 1.016832 0.000000 5 H 2.284469 3.312201 1.183158 1.906070 0.000000 6 H 1.099359 2.048575 2.090014 2.964078 2.529871 7 O 2.487200 3.564367 1.518192 2.126431 1.214876 6 7 6 H 0.000000 7 O 2.583350 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): 43.7149434 4.4329488 4.1727320 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 116.3347088908 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000062 0.000856 -0.001292 Rot= 1.000000 -0.000398 -0.000175 0.000182 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.053511661 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13209323D+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 0.004447170 0.003664588 -0.002420474 2 8 -0.001073056 -0.001898978 0.001913452 3 7 -0.005654576 0.006472230 0.021337985 4 1 -0.000265364 0.001824323 0.000110910 5 1 -0.001353343 0.015917722 -0.027623692 6 1 -0.000000247 -0.000179108 0.000081969 7 8 0.003899417 -0.025800778 0.006599851 ------------------------------------------------------------------- Cartesian Forces: Max 0.027623692 RMS 0.010517162 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.001913( 1) 3 N 1 -0.002905( 2) 2 0.032185( 7) 4 H 3 0.000315( 3) 1 -0.000882( 8) 2 -0.003077( 12) 0 5 H 3 0.014083( 4) 1 0.014851( 9) 2 0.049183( 13) 0 6 H 1 -0.000047( 5) 2 -0.000139( 10) 3 -0.000300( 14) 0 7 O 1 -0.010557( 6) 2 0.021323( 11) 3 0.060267( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.060267364 RMS 0.023230059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.11D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 7.39D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 4.20D-08 Maximum DWI energy std dev = 0.000005854 at pt 66 Maximum DWI gradient std dev = 0.011876523 at pt 56 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 = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.31367 # 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 -0.613024 -0.162466 0.455079 2 8 0 -0.616146 -0.165340 1.653865 3 7 0 0.586725 -0.161933 -0.284197 4 1 0 1.418868 0.111948 0.231273 5 1 0 0.692187 -0.656789 -1.389692 6 1 0 -1.500562 -0.172951 -0.193968 7 8 0 0.523932 0.474227 -1.661269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198793 0.000000 3 N 1.409229 2.281007 0.000000 4 H 2.062517 2.498387 1.016455 0.000000 5 H 2.313247 3.349103 1.215781 1.935600 0.000000 6 H 1.099589 2.048593 2.089266 2.963962 2.544014 7 O 2.485352 3.563556 1.518213 2.124588 1.175271 6 7 6 H 0.000000 7 O 2.582710 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): 43.9762541 4.4328367 4.1720229 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 116.3764507721 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.95D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000057 0.000826 -0.001310 Rot= 1.000000 -0.000395 -0.000176 0.000188 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.057598639 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13453779D+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 0.005814267 0.004986278 -0.003181108 2 8 -0.001430137 -0.002521973 0.002558073 3 7 -0.007489379 0.009545515 0.027606020 4 1 -0.000389106 0.002509428 0.000196019 5 1 -0.001690152 0.020810153 -0.037754269 6 1 -0.000006166 -0.000237589 0.000104123 7 8 0.005190673 -0.035091812 0.010471142 ------------------------------------------------------------------- Cartesian Forces: Max 0.037754269 RMS 0.014190740 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.002558( 1) 3 N 1 -0.002855( 2) 2 0.046534( 7) 4 H 3 0.000436( 3) 1 -0.001307( 8) 2 -0.004220( 12) 0 5 H 3 0.019782( 4) 1 0.019941( 9) 2 0.065841( 13) 0 6 H 1 -0.000055( 5) 2 -0.000184( 10) 3 -0.000397( 14) 0 7 O 1 -0.015682( 6) 2 0.025693( 11) 3 0.081831( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.081831432 RMS 0.031545161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.21D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 8.02D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 3.40D-08 Maximum DWI energy std dev = 0.000002606 at pt 35 Maximum DWI gradient std dev = 0.008216719 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 = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.41822 # 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 -0.612434 -0.161951 0.454756 2 8 0 -0.616256 -0.165533 1.654061 3 7 0 0.586073 -0.161063 -0.281827 4 1 0 1.418369 0.115049 0.231540 5 1 0 0.690180 -0.631593 -1.436102 6 1 0 -1.500574 -0.173239 -0.193845 7 8 0 0.524330 0.471509 -1.660401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199317 0.000000 3 N 1.406760 2.278876 0.000000 4 H 2.061727 2.498398 1.016121 0.000000 5 H 2.343654 3.387196 1.250835 1.966917 0.000000 6 H 1.099819 2.048618 2.088536 2.963830 2.559823 7 O 2.483424 3.562642 1.518034 2.122690 1.137827 6 7 6 H 0.000000 7 O 2.582000 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): 44.2291150 4.4326064 4.1712338 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 116.4192052242 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= 7.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000052 0.000797 -0.001327 Rot= 1.000000 -0.000391 -0.000176 0.000192 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.062842364 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.12631212D+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 0.007013211 0.006236983 -0.003832126 2 8 -0.001767541 -0.003094086 0.003146361 3 7 -0.009115441 0.012711998 0.032603631 4 1 -0.000519245 0.003155075 0.000297084 5 1 -0.001859169 0.024467023 -0.047030645 6 1 -0.000007005 -0.000290437 0.000121625 7 8 0.006255191 -0.043186557 0.014694070 ------------------------------------------------------------------- Cartesian Forces: Max 0.047030645 RMS 0.017426795 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.003146( 1) 3 N 1 -0.002278( 2) 2 0.060765( 7) 4 H 3 0.000550( 3) 1 -0.001756( 8) 2 -0.005292( 12) 0 5 H 3 0.025465( 4) 1 0.024291( 9) 2 0.079894( 13) 0 6 H 1 -0.000065( 5) 2 -0.000215( 10) 3 -0.000486( 14) 0 7 O 1 -0.020897( 6) 2 0.027607( 11) 3 0.100545( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.100544744 RMS 0.038874850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.40D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 9.34D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 3.17D-08 Maximum DWI energy std dev = 0.000007174 at pt 73 Maximum DWI gradient std dev = 0.007090904 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.52278 # 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 -0.611851 -0.161423 0.454438 2 8 0 -0.616367 -0.165728 1.654260 3 7 0 0.585423 -0.160124 -0.279547 4 1 0 1.417826 0.118232 0.231862 5 1 0 0.688417 -0.607632 -1.483178 6 1 0 -1.500580 -0.173529 -0.193727 7 8 0 0.524718 0.468795 -1.659420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199838 0.000000 3 N 1.404351 2.276827 0.000000 4 H 2.060907 2.498358 1.015833 0.000000 5 H 2.375743 3.426552 1.288254 2.000070 0.000000 6 H 1.100047 2.048645 2.087811 2.963671 2.577371 7 O 2.481404 3.561625 1.517654 2.120728 1.102975 6 7 6 H 0.000000 7 O 2.581215 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): 44.4727224 4.4322402 4.1703670 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 116.4617868251 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= 7.18D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000045 0.000762 -0.001345 Rot= 1.000000 -0.000385 -0.000176 0.000194 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.069044743 A.U. after 11 cycles NFock= 11 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 0.12483128D+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 0.008002677 0.007355553 -0.004349387 2 8 -0.002075181 -0.003593217 0.003652807 3 7 -0.010434016 0.015683788 0.035780384 4 1 -0.000652633 0.003720168 0.000399435 5 1 -0.001805611 0.026353282 -0.054606534 6 1 0.000001472 -0.000335403 0.000134641 7 8 0.006963293 -0.049184171 0.018988653 ------------------------------------------------------------------- Cartesian Forces: Max 0.054606534 RMS 0.019910556 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.003653( 1) 3 N 1 -0.001192( 2) 2 0.073766( 7) 4 H 3 0.000641( 3) 1 -0.002191( 8) 2 -0.006230( 12) 0 5 H 3 0.030728( 4) 1 0.027440( 9) 2 0.089763( 13) 0 6 H 1 -0.000079( 5) 2 -0.000227( 10) 3 -0.000561( 14) 0 7 O 1 -0.025790( 6) 2 0.026419( 11) 3 0.114311( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114310991 RMS 0.044486065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.75D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.16D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 3.33D-08 Maximum DWI energy std dev = 0.000013789 at pt 36 Maximum DWI gradient std dev = 0.007217418 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 = 0.10456 NET REACTION COORDINATE UP TO THIS POINT = 0.62733 # 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 -0.611264 -0.160875 0.454120 2 8 0 -0.616484 -0.165927 1.654463 3 7 0 0.584768 -0.159112 -0.277364 4 1 0 1.417226 0.121533 0.232235 5 1 0 0.686967 -0.585241 -1.531035 6 1 0 -1.500574 -0.173825 -0.193612 7 8 0 0.525096 0.466098 -1.658314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200364 0.000000 3 N 1.401986 2.274864 0.000000 4 H 2.060038 2.498267 1.015597 0.000000 5 H 2.409633 3.467305 1.328052 2.035174 0.000000 6 H 1.100271 2.048672 2.087075 2.963467 2.596787 7 O 2.479271 3.560498 1.517060 2.118678 1.071316 6 7 6 H 0.000000 7 O 2.580347 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): 44.7056777 4.4317195 4.1694352 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 116.5017934927 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= 7.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000037 0.000719 -0.001368 Rot= 1.000000 -0.000376 -0.000175 0.000195 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.075921107 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.12576719D+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 0.008755836 0.008294865 -0.004719264 2 8 -0.002344163 -0.004002330 0.004055010 3 7 -0.011374051 0.018233074 0.036759734 4 1 -0.000787436 0.004174013 0.000485421 5 1 -0.001507874 0.026196842 -0.059896731 6 1 0.000022088 -0.000370875 0.000142975 7 8 0.007235600 -0.052525590 0.023172855 ------------------------------------------------------------------- Cartesian Forces: Max 0.059896731 RMS 0.021449460 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.004055( 1) 3 N 1 0.000384( 2) 2 0.084835( 7) 4 H 3 0.000693( 3) 1 -0.002576( 8) 2 -0.006989( 12) 0 5 H 3 0.035238( 4) 1 0.029105( 9) 2 0.094497( 13) 0 6 H 1 -0.000100( 5) 2 -0.000216( 10) 3 -0.000621( 14) 0 7 O 1 -0.030096( 6) 2 0.021747( 11) 3 0.121831( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.121830545 RMS 0.047965124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.21D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.47D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 3.80D-08 Maximum DWI energy std dev = 0.000018477 at pt 71 Maximum DWI gradient std dev = 0.007737279 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.73189 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610662 -0.160298 0.453798 2 8 0 -0.616607 -0.166134 1.654673 3 7 0 0.584103 -0.158020 -0.275298 4 1 0 1.416548 0.124988 0.232648 5 1 0 0.685911 -0.564830 -1.579782 6 1 0 -1.500547 -0.174131 -0.193497 7 8 0 0.525457 0.463434 -1.657056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200904 0.000000 3 N 1.399661 2.273006 0.000000 4 H 2.059096 2.498124 1.015415 0.000000 5 H 2.445444 3.509589 1.370233 2.072337 0.000000 6 H 1.100489 2.048694 2.086317 2.963193 2.618211 7 O 2.476997 3.559244 1.516213 2.116500 1.043573 6 7 6 H 0.000000 7 O 2.579377 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): 44.9264804 4.4310402 4.1684703 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 116.5359828248 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= 7.34D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000028 0.000666 -0.001394 Rot= 1.000000 -0.000363 -0.000174 0.000194 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.083151007 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.12773589D+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 0.009262950 0.009024911 -0.004941874 2 8 -0.002566501 -0.004310757 0.004335723 3 7 -0.011903336 0.020214883 0.035441854 4 1 -0.000921428 0.004498710 0.000536591 5 1 -0.001003918 0.024172927 -0.062673061 6 1 0.000055300 -0.000396015 0.000146068 7 8 0.007076932 -0.053204659 0.027154699 ------------------------------------------------------------------- Cartesian Forces: Max 0.062673061 RMS 0.022033634 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.004336( 1) 3 N 1 0.002388( 2) 2 0.093775( 7) 4 H 3 0.000694( 3) 1 -0.002876( 8) 2 -0.007546( 12) 0 5 H 3 0.038703( 4) 1 0.029285( 9) 2 0.094138( 13) 0 6 H 1 -0.000129( 5) 2 -0.000180( 10) 3 -0.000663( 14) 0 7 O 1 -0.033732( 6) 2 0.013788( 11) 3 0.123096( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.123096088 RMS 0.049384506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.67D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.78D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 4.51D-08 Maximum DWI energy std dev = 0.000020027 at pt 47 Maximum DWI gradient std dev = 0.007900288 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.83644 # 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 -0.610038 -0.159683 0.453468 2 8 0 -0.616739 -0.166353 1.654893 3 7 0 0.583424 -0.156841 -0.273382 4 1 0 1.415772 0.128627 0.233083 5 1 0 0.685323 -0.546761 -1.629442 6 1 0 -1.500489 -0.174452 -0.193383 7 8 0 0.525798 0.460814 -1.655615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201463 0.000000 3 N 1.397380 2.271283 0.000000 4 H 2.058057 2.497931 1.015284 0.000000 5 H 2.483204 3.553440 1.414680 2.111564 0.000000 6 H 1.100698 2.048708 2.085522 2.962821 2.641714 7 O 2.474545 3.557836 1.515054 2.114139 1.020461 6 7 6 H 0.000000 7 O 2.578279 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): 45.1344378 4.4302243 4.1675266 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 116.5610659434 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= 7.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000016 0.000603 -0.001422 Rot= 1.000000 -0.000346 -0.000172 0.000190 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.090435051 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13016111D+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 0.009529132 0.009533828 -0.005029091 2 8 -0.002734835 -0.004514905 0.004483053 3 7 -0.012029357 0.021564879 0.032036245 4 1 -0.001050521 0.004689715 0.000537001 5 1 -0.000402727 0.020976361 -0.063045314 6 1 0.000099205 -0.000410584 0.000143275 7 8 0.006589103 -0.051839293 0.030874832 ------------------------------------------------------------------- Cartesian Forces: Max 0.063045314 RMS 0.021836483 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.004483( 1) 3 N 1 0.004680( 2) 2 0.100796( 7) 4 H 3 0.000639( 3) 1 -0.003059( 8) 2 -0.007899( 12) 0 5 H 3 0.040824( 4) 1 0.028283( 9) 2 0.089799( 13) 0 6 H 1 -0.000162( 5) 2 -0.000122( 10) 3 -0.000688( 14) 0 7 O 1 -0.036764( 6) 2 0.003564( 11) 3 0.119561( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.119561332 RMS 0.049304494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.90D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.93D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 5.19D-08 Maximum DWI energy std dev = 0.000018385 at pt 35 Maximum DWI gradient std dev = 0.006887951 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.94099 # 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 -0.609387 -0.159023 0.453127 2 8 0 -0.616882 -0.166586 1.655123 3 7 0 0.582729 -0.155569 -0.271664 4 1 0 1.414876 0.132468 0.233508 5 1 0 0.685223 -0.531112 -1.679878 6 1 0 -1.500391 -0.174788 -0.193271 7 8 0 0.526117 0.458234 -1.653953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.202044 0.000000 3 N 1.395161 2.269735 0.000000 4 H 2.056900 2.497691 1.015200 0.000000 5 H 2.522731 3.598693 1.461029 2.152621 0.000000 6 H 1.100894 2.048711 2.084684 2.962318 2.667185 7 O 2.471874 3.556239 1.513500 2.111522 1.002393 6 7 6 H 0.000000 7 O 2.577022 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): 45.3313206 4.4293385 4.1666806 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 116.5753384839 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= 7.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= -0.000004 0.000538 -0.001446 Rot= 1.000000 -0.000325 -0.000169 0.000183 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.097536148 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.13281285D+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 0.009571251 0.009827020 -0.005000351 2 8 -0.002842806 -0.004618400 0.004490741 3 7 -0.011795460 0.022290060 0.027028708 4 1 -0.001167108 0.004754979 0.000477704 5 1 0.000141826 0.017626618 -0.061350727 6 1 0.000149721 -0.000414818 0.000134029 7 8 0.005942576 -0.049465459 0.034219896 ------------------------------------------------------------------- Cartesian Forces: Max 0.061350727 RMS 0.021136158 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 0.004491( 1) 3 N 1 0.007026( 2) 2 0.106209( 7) 4 H 3 0.000530( 3) 1 -0.003106( 8) 2 -0.008065( 12) 0 5 H 3 0.041307( 4) 1 0.026594( 9) 2 0.083283( 13) 0 6 H 1 -0.000197( 5) 2 -0.000044( 10) 3 -0.000696( 14) 0 7 O 1 -0.039286( 6) 2 -0.007183( 11) 3 0.113663( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.113663209 RMS 0.048503861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.63D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.75D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 5.22D-08 Maximum DWI energy std dev = 0.000014608 at pt 35 Maximum DWI gradient std dev = 0.004214322 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 1.04554 # 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 -0.616417 -0.165025 0.456913 2 8 0 -0.615545 -0.164288 1.652799 3 7 0 0.590282 -0.164977 -0.297807 4 1 0 1.420693 0.097343 0.230883 5 1 0 0.705254 -0.798690 -1.167869 6 1 0 -1.500712 -0.171355 -0.194780 7 8 0 0.521835 0.487517 -1.663560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.195887 0.000000 3 N 1.423279 2.293226 0.000000 4 H 2.066336 2.497311 1.018778 0.000000 5 H 2.188210 3.178545 1.082506 1.808656 0.000000 6 H 1.098510 2.048687 2.093541 2.964456 2.491333 7 O 2.493558 3.566051 1.515162 2.132861 1.390568 6 7 6 H 0.000000 7 O 2.584980 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): 42.5839509 4.4328861 4.1754119 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 116.1688295408 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000476 -0.008420 0.014667 Rot= 0.999985 0.004511 0.001994 -0.002370 Ang= 0.63 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) = -245.048990004 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.13531936D+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 -0.001467322 -0.000918727 0.000832169 2 8 0.000330827 0.000573458 -0.000628705 3 7 0.001684235 -0.000562176 -0.006554822 4 1 0.000026313 -0.000396619 0.000023663 5 1 0.000505761 -0.004886924 0.006271578 6 1 -0.000017392 0.000054836 -0.000035167 7 8 -0.001062422 0.006136152 0.000091283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554822 RMS 0.002699776 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.000629( 1) 3 N 1 0.002018( 2) 2 -0.004780( 7) 4 H 3 -0.000069( 3) 1 0.000082( 8) 2 0.000681( 12) 0 5 H 3 -0.002480( 4) 1 -0.003884( 9) 2 -0.013013( 13) 0 6 H 1 0.000034( 5) 2 0.000038( 10) 3 0.000092( 14) 0 7 O 1 0.001036( 6) 2 -0.008714( 11) 3 -0.014499( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014498992 RMS 0.005805751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 2.72D-04 Err= 6.31D-04 PEZero: N= 3 I= 2 D= 2.72D-04 Err= 4.21D-04 PEZero: N= 3 I= 1 D= 5.45D-04 Err= 5.11D-08 Maximum DWI energy std dev = 0.000003203 at pt 39 Maximum DWI gradient std dev = 0.031723535 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10457 NET REACTION COORDINATE UP TO THIS POINT = 0.10457 # 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 -0.617231 -0.165527 0.457343 2 8 0 -0.615403 -0.164048 1.652546 3 7 0 0.591090 -0.165277 -0.301059 4 1 0 1.420822 0.094776 0.230978 5 1 0 0.708427 -0.829649 -1.125565 6 1 0 -1.500843 -0.170987 -0.194988 7 8 0 0.521397 0.490004 -1.663439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.195206 0.000000 3 N 1.426609 2.296127 0.000000 4 H 2.067042 2.496810 1.019386 0.000000 5 H 2.168876 3.148563 1.065348 1.789491 0.000000 6 H 1.098333 2.048764 2.094628 2.964491 2.486098 7 O 2.494776 3.565929 1.513383 2.134008 1.437279 6 7 6 H 0.000000 7 O 2.585094 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): 42.2880511 4.4330533 4.1763136 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 116.1278240767 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.84D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000073 -0.000951 0.001210 Rot= 1.000000 0.000403 0.000171 -0.000161 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.050220827 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.14573185D+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 -0.002791704 -0.001599550 0.001473035 2 8 0.000638538 0.001074511 -0.001122524 3 7 0.003176795 -0.000707598 -0.012795596 4 1 0.000012481 -0.000641197 0.000051862 5 1 0.000938605 -0.008810222 0.011195428 6 1 -0.000046707 0.000103769 -0.000068654 7 8 -0.001928007 0.010580286 0.001266450 ------------------------------------------------------------------- Cartesian Forces: Max 0.012795596 RMS 0.004933839 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001123( 1) 3 N 1 0.004322( 2) 2 -0.006416( 7) 4 H 3 -0.000130( 3) 1 0.000080( 8) 2 0.001099( 12) 0 5 H 3 -0.004376( 4) 1 -0.006925( 9) 2 -0.023369( 13) 0 6 H 1 0.000078( 5) 2 0.000058( 10) 3 0.000174( 14) 0 7 O 1 0.000800( 6) 2 -0.017436( 11) 3 -0.025118( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025117913 RMS 0.010363891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.50D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 9.99D-06 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 2.48D-08 Maximum DWI energy std dev = 0.000010272 at pt 47 Maximum DWI gradient std dev = 0.018605241 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.20911 # 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 -0.618115 -0.166010 0.457787 2 8 0 -0.615248 -0.163793 1.652284 3 7 0 0.591952 -0.165441 -0.304623 4 1 0 1.420771 0.092557 0.231141 5 1 0 0.711859 -0.861467 -1.084185 6 1 0 -1.501041 -0.170592 -0.195229 7 8 0 0.520950 0.492373 -1.662990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.194503 0.000000 3 N 1.430221 2.299309 0.000000 4 H 2.067675 2.496145 1.020072 0.000000 5 H 2.151783 3.120293 1.051926 1.772794 0.000000 6 H 1.098184 2.048897 2.095856 2.964460 2.482837 7 O 2.495722 3.565465 1.510934 2.134775 1.484703 6 7 6 H 0.000000 7 O 2.585013 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): 41.9890196 4.4334736 4.1775060 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 116.0855121757 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000074 -0.000966 0.001184 Rot= 1.000000 0.000405 0.000171 -0.000164 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.052064361 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.15556264D+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 -0.003950838 -0.002027145 0.001966769 2 8 0.000922266 0.001495568 -0.001548063 3 7 0.004499019 -0.000741319 -0.018819624 4 1 -0.000047761 -0.000733420 0.000070553 5 1 0.001273128 -0.011592796 0.015045653 6 1 -0.000085455 0.000147134 -0.000096374 7 8 -0.002610358 0.013451978 0.003381085 ------------------------------------------------------------------- Cartesian Forces: Max 0.018819624 RMS 0.006783066 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001548( 1) 3 N 1 0.006817( 2) 2 -0.005264( 7) 4 H 3 -0.000193( 3) 1 0.000007( 8) 2 0.001245( 12) 0 5 H 3 -0.006015( 4) 1 -0.009109( 9) 2 -0.031077( 13) 0 6 H 1 0.000125( 5) 2 0.000058( 10) 3 0.000247( 14) 0 7 O 1 -0.000563( 6) 2 -0.026000( 11) 3 -0.032131( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.032130591 RMS 0.013836860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.63D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.09D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 9.08D-09 Maximum DWI energy std dev = 0.000009866 at pt 47 Maximum DWI gradient std dev = 0.008555378 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.31366 # 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 -0.619050 -0.166462 0.458235 2 8 0 -0.615082 -0.163528 1.652011 3 7 0 0.592863 -0.165555 -0.308489 4 1 0 1.420526 0.090728 0.231305 5 1 0 0.715426 -0.893154 -1.043092 6 1 0 -1.501303 -0.170176 -0.195488 7 8 0 0.520494 0.494632 -1.662250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.193786 0.000000 3 N 1.434085 2.302759 0.000000 4 H 2.068215 2.495346 1.020825 0.000000 5 H 2.136092 3.092925 1.041184 1.757635 0.000000 6 H 1.098061 2.049069 2.097218 2.964339 2.480931 7 O 2.496410 3.564693 1.507897 2.135122 1.532092 6 7 6 H 0.000000 7 O 2.584768 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): 41.6931664 4.4342062 4.1789798 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 116.0458613557 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000069 -0.000951 0.001173 Rot= 1.000000 0.000408 0.000173 -0.000177 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.054365899 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.16413037D+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 -0.004953937 -0.002209627 0.002311424 2 8 0.001187008 0.001838744 -0.001908867 3 7 0.005631133 -0.000547688 -0.024320959 4 1 -0.000152417 -0.000676764 0.000075142 5 1 0.001567845 -0.013619039 0.017732286 6 1 -0.000133046 0.000187190 -0.000120496 7 8 -0.003146586 0.015027184 0.006231469 ------------------------------------------------------------------- Cartesian Forces: Max 0.024320959 RMS 0.008292831 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.001909( 1) 3 N 1 0.009426( 2) 2 -0.001936( 7) 4 H 3 -0.000261( 3) 1 -0.000126( 8) 2 0.001124( 12) 0 5 H 3 -0.007106( 4) 1 -0.010574( 9) 2 -0.036608( 13) 0 6 H 1 0.000177( 5) 2 0.000040( 10) 3 0.000315( 14) 0 7 O 1 -0.002822( 6) 2 -0.034319( 11) 3 -0.036176( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.036607867 RMS 0.016521949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 1.84D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.22D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 7.46D-09 Maximum DWI energy std dev = 0.000008956 at pt 35 Maximum DWI gradient std dev = 0.006270485 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.41822 # 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 -0.620038 -0.166870 0.458677 2 8 0 -0.614901 -0.163255 1.651725 3 7 0 0.593824 -0.165612 -0.312697 4 1 0 1.420043 0.089400 0.231441 5 1 0 0.719161 -0.924626 -1.002334 6 1 0 -1.501644 -0.169722 -0.195763 7 8 0 0.520030 0.496753 -1.661172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.193064 0.000000 3 N 1.438222 2.306507 0.000000 4 H 2.068633 2.494401 1.021643 0.000000 5 H 2.121839 3.066502 1.033155 1.744042 0.000000 6 H 1.097965 2.049285 2.098732 2.964102 2.480405 7 O 2.496780 3.563560 1.504180 2.134934 1.579252 6 7 6 H 0.000000 7 O 2.584333 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): 41.4028380 4.4353537 4.1808337 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 116.0092834332 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.11D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000064 -0.000930 0.001161 Rot= 1.000000 0.000412 0.000175 -0.000194 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.056991084 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.17142799D+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 -0.005781426 -0.002155345 0.002481123 2 8 0.001434932 0.002100698 -0.002199830 3 7 0.006583019 -0.000450756 -0.029365126 4 1 -0.000292317 -0.000480828 0.000055864 5 1 0.001793604 -0.014724821 0.019577993 6 1 -0.000187067 0.000224692 -0.000139310 7 8 -0.003550745 0.015486360 0.009589286 ------------------------------------------------------------------- Cartesian Forces: Max 0.029365126 RMS 0.009535740 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002200( 1) 3 N 1 0.012009( 2) 2 0.003026( 7) 4 H 3 -0.000335( 3) 1 -0.000291( 8) 2 0.000751( 12) 0 5 H 3 -0.008010( 4) 1 -0.011332( 9) 2 -0.040033( 13) 0 6 H 1 0.000232( 5) 2 0.000005( 10) 3 0.000378( 14) 0 7 O 1 -0.005743( 6) 2 -0.042139( 11) 3 -0.037659( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.042138634 RMS 0.018585403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.01D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.34D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 2.01D-08 Maximum DWI energy std dev = 0.000007919 at pt 35 Maximum DWI gradient std dev = 0.006626424 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.52277 # 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 -0.621081 -0.167222 0.459103 2 8 0 -0.614702 -0.162973 1.651425 3 7 0 0.594840 -0.165658 -0.317280 4 1 0 1.419282 0.088690 0.231498 5 1 0 0.723050 -0.955371 -0.961682 6 1 0 -1.502073 -0.169228 -0.196052 7 8 0 0.519555 0.498725 -1.659725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.192347 0.000000 3 N 1.442650 2.310585 0.000000 4 H 2.068907 2.493315 1.022524 0.000000 5 H 2.108672 3.040692 1.027297 1.731613 0.000000 6 H 1.097898 2.049546 2.100418 2.963720 2.481004 7 O 2.496791 3.562036 1.499743 2.134096 1.625751 6 7 6 H 0.000000 7 O 2.583695 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): 41.1216986 4.4370201 4.1831365 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 115.9783592100 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.87D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000056 -0.000891 0.001154 Rot= 1.000000 0.000418 0.000179 -0.000221 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.059822673 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 0.17782266D+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 -0.006429630 -0.001891524 0.002467855 2 8 0.001671003 0.002285801 -0.002430949 3 7 0.007335278 -0.000442645 -0.033732833 4 1 -0.000460212 -0.000165604 0.000001605 5 1 0.001975183 -0.015095833 0.020617693 6 1 -0.000246293 0.000262310 -0.000151950 7 8 -0.003845330 0.015047495 0.013228580 ------------------------------------------------------------------- Cartesian Forces: Max 0.033732833 RMS 0.010534110 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002431( 1) 3 N 1 0.014448( 2) 2 0.009024( 7) 4 H 3 -0.000418( 3) 1 -0.000458( 8) 2 0.000156( 12) 0 5 H 3 -0.008652( 4) 1 -0.011475( 9) 2 -0.041654( 13) 0 6 H 1 0.000287( 5) 2 -0.000046( 10) 3 0.000442( 14) 0 7 O 1 -0.009087( 6) 2 -0.049253( 11) 3 -0.037077( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049252975 RMS 0.020201470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.18D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.46D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 3.09D-08 Maximum DWI energy std dev = 0.000007047 at pt 47 Maximum DWI gradient std dev = 0.007457377 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.62732 # 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 -0.622179 -0.167502 0.459497 2 8 0 -0.614482 -0.162682 1.651111 3 7 0 0.595911 -0.165707 -0.322260 4 1 0 1.418205 0.088721 0.231416 5 1 0 0.727125 -0.985162 -0.921159 6 1 0 -1.502607 -0.168675 -0.196350 7 8 0 0.519065 0.500528 -1.657876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.191648 0.000000 3 N 1.447373 2.315006 0.000000 4 H 2.069018 2.492098 1.023455 0.000000 5 H 2.096521 3.015452 1.023427 1.720246 0.000000 6 H 1.097857 2.049857 2.102293 2.963170 2.482680 7 O 2.496392 3.560080 1.494538 2.132478 1.671322 6 7 6 H 0.000000 7 O 2.582838 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): 40.8521301 4.4393031 4.1859701 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 115.9543986284 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000047 -0.000842 0.001144 Rot= 1.000000 0.000426 0.000184 -0.000255 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.062757136 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.18369078D+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 -0.006896975 -0.001450763 0.002272300 2 8 0.001898132 0.002398546 -0.002612070 3 7 0.007886897 -0.000649619 -0.037332138 4 1 -0.000641680 0.000246518 -0.000092371 5 1 0.002104994 -0.014727611 0.020985689 6 1 -0.000308567 0.000302124 -0.000157813 7 8 -0.004042801 0.013880805 0.016936403 ------------------------------------------------------------------- Cartesian Forces: Max 0.037332138 RMS 0.011308692 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002612( 1) 3 N 1 0.016631( 2) 2 0.015552( 7) 4 H 3 -0.000507( 3) 1 -0.000600( 8) 2 -0.000622( 12) 0 5 H 3 -0.009146( 4) 1 -0.011045( 9) 2 -0.041589( 13) 0 6 H 1 0.000340( 5) 2 -0.000113( 10) 3 0.000509( 14) 0 7 O 1 -0.012636( 6) 2 -0.055430( 11) 3 -0.034811( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.055429697 RMS 0.021456725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.37D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.58D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 4.43D-08 Maximum DWI energy std dev = 0.000006391 at pt 47 Maximum DWI gradient std dev = 0.008921948 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10455 NET REACTION COORDINATE UP TO THIS POINT = 0.73186 # 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 -0.623334 -0.167698 0.459845 2 8 0 -0.614235 -0.162383 1.650777 3 7 0 0.597040 -0.165798 -0.327657 4 1 0 1.416779 0.089627 0.231117 5 1 0 0.731412 -1.013607 -0.880729 6 1 0 -1.503261 -0.168044 -0.196652 7 8 0 0.518558 0.502150 -1.655586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.190979 0.000000 3 N 1.452403 2.319784 0.000000 4 H 2.068960 2.490776 1.024424 0.000000 5 H 2.085195 2.990630 1.021138 1.709694 0.000000 6 H 1.097843 2.050218 2.104383 2.962434 2.485297 7 O 2.495528 3.557648 1.488526 2.129936 1.715584 6 7 6 H 0.000000 7 O 2.581743 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): 40.5968812 4.4423202 4.1894224 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 115.9398176658 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000036 -0.000777 0.001134 Rot= 1.000000 0.000436 0.000190 -0.000297 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.065702452 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.18932862D+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 -0.007188899 -0.000875901 0.001908220 2 8 0.002119222 0.002447405 -0.002761232 3 7 0.008219517 -0.000999319 -0.039950820 4 1 -0.000823407 0.000726420 -0.000228661 5 1 0.002202201 -0.013793503 0.020678148 6 1 -0.000372098 0.000347111 -0.000156954 7 8 -0.004156536 0.012147787 0.020511300 ------------------------------------------------------------------- Cartesian Forces: Max 0.039950820 RMS 0.011849488 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002761( 1) 3 N 1 0.018462( 2) 2 0.022105( 7) 4 H 3 -0.000601( 3) 1 -0.000690( 8) 2 -0.001531( 12) 0 5 H 3 -0.009392( 4) 1 -0.010126( 9) 2 -0.040083( 13) 0 6 H 1 0.000390( 5) 2 -0.000192( 10) 3 0.000586( 14) 0 7 O 1 -0.016180( 6) 2 -0.060444( 11) 3 -0.031224( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.060444121 RMS 0.022402953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.60D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.73D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 5.42D-08 Maximum DWI energy std dev = 0.000005905 at pt 47 Maximum DWI gradient std dev = 0.009729971 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.83641 # 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 -0.624553 -0.167794 0.460128 2 8 0 -0.613954 -0.162074 1.650416 3 7 0 0.598227 -0.165949 -0.333485 4 1 0 1.414974 0.091557 0.230506 5 1 0 0.735979 -1.040470 -0.840550 6 1 0 -1.504056 -0.167300 -0.196955 7 8 0 0.518028 0.503567 -1.652809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.190349 0.000000 3 N 1.457742 2.324921 0.000000 4 H 2.068734 2.489382 1.025413 0.000000 5 H 2.074698 2.966279 1.020234 1.699906 0.000000 6 H 1.097854 2.050631 2.106712 2.961498 2.488855 7 O 2.494137 3.554681 1.481655 2.126298 1.758215 6 7 6 H 0.000000 7 O 2.580388 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): 40.3579627 4.4462016 4.1936050 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 115.9365038127 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000026 -0.000700 0.001116 Rot= 1.000000 0.000447 0.000195 -0.000344 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.068576699 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.19489451D+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 -0.007314139 -0.000215093 0.001401018 2 8 0.002335307 0.002441964 -0.002899239 3 7 0.008335661 -0.001499089 -0.041476081 4 1 -0.000989855 0.001240371 -0.000402541 5 1 0.002266104 -0.012361485 0.019763765 6 1 -0.000434177 0.000399864 -0.000150049 7 8 -0.004198900 0.009993468 0.023763127 ------------------------------------------------------------------- Cartesian Forces: Max 0.041476081 RMS 0.012152032 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.002899( 1) 3 N 1 0.019856( 2) 2 0.028230( 7) 4 H 3 -0.000693( 3) 1 -0.000713( 8) 2 -0.002509( 12) 0 5 H 3 -0.009410( 4) 1 -0.008783( 9) 2 -0.037292( 13) 0 6 H 1 0.000436( 5) 2 -0.000279( 10) 3 0.000675( 14) 0 7 O 1 -0.019527( 6) 2 -0.064070( 11) 3 -0.026643( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.064070421 RMS 0.023036499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 2.86D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 1.90D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 6.59D-08 Maximum DWI energy std dev = 0.000005471 at pt 47 Maximum DWI gradient std dev = 0.010963564 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10454 NET REACTION COORDINATE UP TO THIS POINT = 0.94094 # 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 -0.625842 -0.167774 0.460326 2 8 0 -0.613631 -0.161752 1.650018 3 7 0 0.599476 -0.166188 -0.339752 4 1 0 1.412763 0.094676 0.229477 5 1 0 0.740906 -1.065421 -0.800815 6 1 0 -1.505019 -0.166397 -0.197254 7 8 0 0.517468 0.504757 -1.649490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.189770 0.000000 3 N 1.463397 2.330414 0.000000 4 H 2.068352 2.487963 1.026405 0.000000 5 H 2.065005 2.942443 1.020393 1.690774 0.000000 6 H 1.097891 2.051099 2.109314 2.960356 2.493334 7 O 2.492143 3.551108 1.473875 2.121376 1.798787 6 7 6 H 0.000000 7 O 2.578739 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): 40.1374324 4.4511118 4.1986542 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 115.9471844302 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.15D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634772/Gau-144706.chk" B after Tr= 0.000016 -0.000607 0.001090 Rot= 1.000000 0.000458 0.000201 -0.000399 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.071309342 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 0.20045861D+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 -0.007284592 0.000477743 0.000785928 2 8 0.002545727 0.002394559 -0.003049208 3 7 0.008234376 -0.002030420 -0.041774865 4 1 -0.001128635 0.001749013 -0.000602409 5 1 0.002312657 -0.010620761 0.018265415 6 1 -0.000491762 0.000463264 -0.000138642 7 8 -0.004187770 0.007566603 0.026513781 ------------------------------------------------------------------- Cartesian Forces: Max 0.041774865 RMS 0.012203059 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.003049( 1) 3 N 1 0.020749( 2) 2 0.033467( 7) 4 H 3 -0.000777( 3) 1 -0.000664( 8) 2 -0.003482( 12) 0 5 H 3 -0.009115( 4) 1 -0.007124( 9) 2 -0.033507( 13) 0 6 H 1 0.000475( 5) 2 -0.000369( 10) 3 0.000781( 14) 0 7 O 1 -0.022494( 6) 2 -0.066101( 11) 3 -0.021411( 15) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.066100790 RMS 0.023329923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 5.45D-04 Err= 3.17D-05 PEZero: N= 3 I= 2 D= 5.45D-04 Err= 2.11D-05 PEZero: N= 3 I= 1 D= 1.09D-03 Err= 7.49D-08 Maximum DWI energy std dev = 0.000004996 at pt 47 Maximum DWI gradient std dev = 0.011849440 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10453 NET REACTION COORDINATE UP TO THIS POINT = 1.04547 # 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 -245.048541 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02277 -1.04547 2 -0.02004 -0.94094 3 -0.01716 -0.83641 4 -0.01422 -0.73186 5 -0.01128 -0.62732 6 -0.00845 -0.52277 7 -0.00583 -0.41822 8 -0.00352 -0.31366 9 -0.00168 -0.20911 10 -0.00045 -0.10457 11 0.00000 0.00000 12 -0.00051 0.10458 13 -0.00213 0.20912 14 -0.00497 0.31367 15 -0.00906 0.41822 16 -0.01430 0.52278 17 -0.02051 0.62733 18 -0.02738 0.73189 19 -0.03461 0.83644 20 -0.04190 0.94099 21 -0.04900 1.04554 -------------------------------------------------------------------------- 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 -0.625842 -0.167774 0.460326 2 8 0 -0.613631 -0.161752 1.650018 3 7 0 0.599476 -0.166188 -0.339752 4 1 0 1.412763 0.094676 0.229477 5 1 0 0.740906 -1.065421 -0.800815 6 1 0 -1.505019 -0.166397 -0.197254 7 8 0 0.517468 0.504757 -1.649490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.189770 0.000000 3 N 1.463397 2.330414 0.000000 4 H 2.068352 2.487963 1.026405 0.000000 5 H 2.065005 2.942443 1.020393 1.690774 0.000000 6 H 1.097891 2.051099 2.109314 2.960356 2.493334 7 O 2.492143 3.551108 1.473875 2.121376 1.798787 6 7 6 H 0.000000 7 O 2.578739 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): 40.1374324 4.4511118 4.1986542 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19303 -19.08510 -14.46660 -10.34317 -1.13701 Alpha occ. eigenvalues -- -1.04580 -0.83311 -0.68885 -0.61347 -0.55465 Alpha occ. eigenvalues -- -0.51875 -0.46871 -0.42631 -0.34776 -0.24812 Alpha occ. eigenvalues -- -0.23808 Alpha virt. eigenvalues -- -0.09195 -0.02222 0.01018 0.01944 0.04249 Alpha virt. eigenvalues -- 0.05544 0.07739 0.08694 0.11938 0.13332 Alpha virt. eigenvalues -- 0.14047 0.16119 0.18559 0.19736 0.20963 Alpha virt. eigenvalues -- 0.22711 0.23543 0.24971 0.26439 0.27935 Alpha virt. eigenvalues -- 0.30192 0.36856 0.39124 0.45815 0.46438 Alpha virt. eigenvalues -- 0.49873 0.53848 0.58443 0.61416 0.61830 Alpha virt. eigenvalues -- 0.65770 0.68306 0.73060 0.77003 0.81356 Alpha virt. eigenvalues -- 0.86630 1.00275 1.02313 1.03884 1.05735 Alpha virt. eigenvalues -- 1.06180 1.13234 1.14884 1.15163 1.19598 Alpha virt. eigenvalues -- 1.25140 1.29183 1.40345 1.43405 1.44900 Alpha virt. eigenvalues -- 1.50562 1.52673 1.58115 1.59512 1.63601 Alpha virt. eigenvalues -- 1.64159 1.71667 1.78808 1.83527 1.92476 Alpha virt. eigenvalues -- 1.97973 2.01062 2.08246 2.18174 2.19603 Alpha virt. eigenvalues -- 2.29396 2.33121 2.42481 2.47962 2.51823 Alpha virt. eigenvalues -- 2.57585 2.69211 2.74965 2.77240 2.82950 Alpha virt. eigenvalues -- 3.19699 3.22929 3.30604 3.33749 3.37623 Alpha virt. eigenvalues -- 3.65439 3.86595 4.15488 4.58884 4.70817 Alpha virt. eigenvalues -- 4.90255 4.93114 4.96919 5.00998 5.06785 Alpha virt. eigenvalues -- 5.07498 5.12526 5.15996 5.35820 5.63901 Alpha virt. eigenvalues -- 5.96167 6.72539 6.76611 6.81713 6.83015 Alpha virt. eigenvalues -- 6.94352 6.99409 7.02547 7.13783 7.15185 Alpha virt. eigenvalues -- 7.31054 23.98316 35.48129 49.88226 49.94469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786495 0.380824 0.182232 -0.032010 -0.019583 0.419404 2 O 0.380824 7.980552 -0.025037 0.024882 -0.005625 -0.045383 3 N 0.182232 -0.025037 6.462547 0.228581 0.407539 -0.064716 4 H -0.032010 0.024882 0.228581 0.547316 -0.039676 0.008735 5 H -0.019583 -0.005625 0.407539 -0.039676 0.406865 -0.001499 6 H 0.419404 -0.045383 -0.064716 0.008735 -0.001499 0.515629 7 O -0.021925 0.002115 0.064349 -0.024476 -0.069808 0.008524 7 1 C -0.021925 2 O 0.002115 3 N 0.064349 4 H -0.024476 5 H -0.069808 6 H 0.008524 7 O 8.545704 Mulliken charges: 1 1 C 0.304563 2 O -0.312328 3 N -0.255494 4 H 0.286647 5 H 0.321789 6 H 0.159306 7 O -0.504483 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463869 2 O -0.312328 3 N 0.352942 7 O -0.504483 APT charges: 1 1 C 0.004940 2 O -0.160033 3 N -0.592674 4 H 0.500363 5 H 0.569847 6 H 0.347491 7 O -0.669935 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.352431 2 O -0.160033 3 N 0.477537 7 O -0.669935 Electronic spatial extent (au): = 290.1997 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3250 Y= -2.6889 Z= 2.0195 Tot= 3.3785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3383 YY= -22.7257 ZZ= -35.1958 XY= -1.4124 XZ= 3.6211 YZ= 4.2230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7483 YY= 3.3609 ZZ= -9.1092 XY= -1.4124 XZ= 3.6211 YZ= 4.2230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2013 YYY= -3.5777 ZZZ= 8.2958 XYY= 0.3928 XXY= -1.2168 XXZ= 2.2609 XZZ= -0.9022 YZZ= -3.3079 YYZ= 1.6956 XYZ= 2.1165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5653 YYYY= -36.7754 ZZZZ= -259.1189 XXXY= -6.3308 XXXZ= 45.1963 YYYX= -8.0870 YYYZ= 23.0472 ZZZX= 50.5907 ZZZY= 23.5719 XXYY= -20.1081 XXZZ= -58.5029 YYZZ= -44.1411 XXYZ= 9.0845 YYXZ= 12.7132 ZZXY= -4.9299 N-N= 1.159471844302D+02 E-N=-8.080761673259D+02 KE= 2.442126585468D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.370 0.652 31.977 -3.406 -5.908 64.945 This type of calculation cannot be archived. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 17 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 17 minutes 33.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:16:27 2024.