Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635194/Gau-192568.inp" -scrdir="/scratch/webmo-5066/635194/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 192569. 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). 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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 18-Jan-2024 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity --------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- CH3O2N TS11-10 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 N 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 4 D3 0 H 5 B6 2 A5 6 D4 0 Variables: B1 1.08303 B2 1.27267 B3 1.42717 B4 1.31238 B5 1.00475 B6 1.02956 A1 116.85279 A2 111.93904 A3 123.3841 A4 123.1194 A5 110.69595 D1 180. D2 180. D3 180. D4 180. The following ModRedundant input section has been read: D 1 2 3 4 S 20 -9.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.083 estimate D2E/DX2 ! ! R2 R(2,3) 1.2727 estimate D2E/DX2 ! ! R3 R(2,5) 1.3124 estimate D2E/DX2 ! ! R4 R(3,4) 1.4272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0048 estimate D2E/DX2 ! ! R6 R(5,7) 1.0296 estimate D2E/DX2 ! ! A1 A(1,2,3) 116.8528 estimate D2E/DX2 ! ! A2 A(1,2,5) 123.3841 estimate D2E/DX2 ! ! A3 A(3,2,5) 119.7631 estimate D2E/DX2 ! ! A4 A(2,3,4) 111.939 estimate D2E/DX2 ! ! A5 A(2,5,6) 123.1194 estimate D2E/DX2 ! ! A6 A(2,5,7) 110.6959 estimate D2E/DX2 ! ! A7 A(6,5,7) 126.1847 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 180.0 Scan ! ! D2 D(5,2,3,4) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,5,7) 180.0 estimate D2E/DX2 ! ! D5 D(3,2,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,2,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 21 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.083032 3 8 0 1.135439 0.000000 1.657897 4 8 0 1.013193 0.000000 3.079818 5 7 0 -1.095838 0.000000 1.805168 6 1 0 -2.017282 0.000000 1.404579 7 1 0 -0.869701 0.000000 2.809585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083032 0.000000 3 O 2.009439 1.272671 0.000000 4 O 3.242196 2.239132 1.427166 0.000000 5 N 2.111750 1.312380 2.236131 2.464294 0.000000 6 H 2.458103 2.042748 3.162882 3.462688 1.004755 7 H 2.941113 1.933227 2.312351 1.902187 1.029559 6 7 6 H 0.000000 7 H 1.814108 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 18.7605147 7.9598128 5.5886360 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1294950420 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= 4.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -245.068863511 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23541 -19.09659 -14.38405 -10.31671 -1.16408 Alpha occ. eigenvalues -- -0.97343 -0.86432 -0.65973 -0.62021 -0.55323 Alpha occ. eigenvalues -- -0.49068 -0.48612 -0.40804 -0.35615 -0.24024 Alpha occ. eigenvalues -- -0.22723 Alpha virt. eigenvalues -- -0.04432 -0.02143 0.01090 0.03929 0.04590 Alpha virt. eigenvalues -- 0.04987 0.08279 0.09169 0.13122 0.14282 Alpha virt. eigenvalues -- 0.15491 0.18852 0.19099 0.20816 0.22808 Alpha virt. eigenvalues -- 0.23881 0.24879 0.26138 0.28446 0.30901 Alpha virt. eigenvalues -- 0.34079 0.36171 0.41084 0.45198 0.47743 Alpha virt. eigenvalues -- 0.49581 0.57231 0.61381 0.63021 0.66244 Alpha virt. eigenvalues -- 0.70338 0.71711 0.76893 0.77041 0.85940 Alpha virt. eigenvalues -- 0.89468 0.94459 1.00282 1.04453 1.06882 Alpha virt. eigenvalues -- 1.07538 1.11196 1.13000 1.14128 1.18346 Alpha virt. eigenvalues -- 1.24226 1.26902 1.32033 1.45012 1.47887 Alpha virt. eigenvalues -- 1.51320 1.52422 1.56850 1.64488 1.66004 Alpha virt. eigenvalues -- 1.70561 1.72160 1.78443 1.82485 1.86795 Alpha virt. eigenvalues -- 1.93077 2.06655 2.12731 2.20097 2.25503 Alpha virt. eigenvalues -- 2.31197 2.41035 2.50833 2.59224 2.66441 Alpha virt. eigenvalues -- 2.72595 2.75112 2.75322 2.85455 3.17860 Alpha virt. eigenvalues -- 3.19292 3.25121 3.32978 3.37486 3.48170 Alpha virt. eigenvalues -- 3.63165 3.80460 3.91323 4.77553 4.78068 Alpha virt. eigenvalues -- 4.86848 4.87366 4.87865 4.91832 5.02444 Alpha virt. eigenvalues -- 5.06785 5.13744 5.31027 5.34078 5.62300 Alpha virt. eigenvalues -- 6.02058 6.75591 6.77932 6.86035 6.92759 Alpha virt. eigenvalues -- 6.96748 6.99111 7.03771 7.14616 7.24229 Alpha virt. eigenvalues -- 7.51010 24.00134 35.55966 49.86189 49.92651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.519532 0.428823 -0.040771 0.003935 -0.051809 -0.002402 2 C 0.428823 4.625717 0.335994 -0.081482 0.454871 -0.027624 3 O -0.040771 0.335994 7.760921 0.074015 -0.018433 0.002955 4 O 0.003935 -0.081482 0.074015 8.499568 -0.067228 0.009740 5 N -0.051809 0.454871 -0.018433 -0.067228 6.363075 0.348344 6 H -0.002402 -0.027624 0.002955 0.009740 0.348344 0.435654 7 H 0.004904 -0.011406 -0.020178 0.072769 0.312157 -0.009588 7 1 H 0.004904 2 C -0.011406 3 O -0.020178 4 O 0.072769 5 N 0.312157 6 H -0.009588 7 H 0.360358 Mulliken charges: 1 1 H 0.137786 2 C 0.275107 3 O -0.094504 4 O -0.511317 5 N -0.340977 6 H 0.242921 7 H 0.290984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.412893 3 O -0.094504 4 O -0.511317 5 N 0.192928 Electronic spatial extent (au): = 667.8136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8016 Y= 0.0000 Z= -3.9130 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8022 YY= -24.8744 ZZ= -37.1616 XY= 0.0000 XZ= -11.6264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4772 YY= 3.4050 ZZ= -8.8822 XY= 0.0000 XZ= -11.6264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1776 YYY= 0.0000 ZZZ= -178.2450 XYY= -3.9437 XXY= 0.0000 XXZ= -48.6113 XZZ= -37.0224 YZZ= 0.0000 YYZ= -48.3455 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7997 YYYY= -24.1631 ZZZZ= -756.5972 XXXY= 0.0000 XXXZ= -73.3419 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -142.3728 ZZZY= 0.0000 XXYY= -31.7896 XXZZ= -149.1887 YYZZ= -118.3257 XXYZ= 0.0000 YYXZ= -14.9300 ZZXY= 0.0000 N-N= 1.231294950420D+02 E-N=-8.227430870128D+02 KE= 2.442643315378D+02 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 1 -0.000000511 -0.000000000 -0.000000176 2 6 0.000001619 -0.000000000 -0.000002840 3 8 0.000001524 0.000000000 -0.000000771 4 8 -0.000006152 0.000000000 0.000005103 5 7 -0.000000443 0.000000000 -0.000000109 6 1 0.000000147 0.000000000 0.000000477 7 1 0.000003816 -0.000000000 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006152 RMS 0.000002134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014006 RMS 0.000005559 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35630 R2 0.00000 0.75393 R3 0.00000 0.00000 0.63869 R4 0.00000 0.00000 0.00000 0.41399 R5 0.00000 0.00000 0.00000 0.00000 0.46862 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42847 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03376 D2 0.00000 0.00000 0.00000 0.00000 0.03376 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02851 D4 0.00000 0.02851 D5 0.00000 0.00000 0.02851 D6 0.00000 0.00000 0.00000 0.02851 ITU= 0 Eigenvalues --- 0.02851 0.02851 0.03096 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.25000 0.35630 0.41399 Eigenvalues --- 0.42847 0.46862 0.63869 0.753931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.85083088D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R2 2.40500 -0.00000 0.00000 -0.00000 -0.00000 2.40500 R3 2.48004 -0.00000 0.00000 -0.00000 -0.00000 2.48003 R4 2.69695 0.00000 0.00000 0.00001 0.00001 2.69696 R5 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 R6 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A1 2.03947 0.00001 0.00000 0.00004 0.00004 2.03951 A2 2.15346 0.00001 0.00000 0.00002 0.00002 2.15348 A3 2.09026 -0.00001 0.00000 -0.00006 -0.00006 2.09020 A4 1.95370 -0.00001 0.00000 -0.00005 -0.00005 1.95365 A5 2.14884 0.00000 0.00000 0.00003 0.00003 2.14887 A6 1.93201 -0.00001 0.00000 -0.00004 -0.00004 1.93196 A7 2.20234 0.00000 0.00000 0.00001 0.00001 2.20235 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.314527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.083 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2727 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0048 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0296 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.8528 -DE/DX = 0.0 ! ! A2 A(1,2,5) 123.3841 -DE/DX = 0.0 ! ! A3 A(3,2,5) 119.7631 -DE/DX = 0.0 ! ! A4 A(2,3,4) 111.939 -DE/DX = 0.0 ! ! A5 A(2,5,6) 123.1194 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.6959 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.1847 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 180.0 -DE/DX = 0.0 ! ! D5 D(3,2,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,2,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03249450 RMS(Int)= 0.02127348 Iteration 2 RMS(Cart)= 0.00099229 RMS(Int)= 0.02124433 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.02124433 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.02124433 Iteration 1 RMS(Cart)= 0.01128651 RMS(Int)= 0.00737579 Iteration 2 RMS(Cart)= 0.00391919 RMS(Int)= 0.00816794 Iteration 3 RMS(Cart)= 0.00135966 RMS(Int)= 0.00876083 Iteration 4 RMS(Cart)= 0.00047158 RMS(Int)= 0.00899595 Iteration 5 RMS(Cart)= 0.00016354 RMS(Int)= 0.00908066 Iteration 6 RMS(Cart)= 0.00005672 RMS(Int)= 0.00911041 Iteration 7 RMS(Cart)= 0.00001967 RMS(Int)= 0.00912077 Iteration 8 RMS(Cart)= 0.00000682 RMS(Int)= 0.00912437 Iteration 9 RMS(Cart)= 0.00000237 RMS(Int)= 0.00912561 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00912605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000410 0.033098 0.002193 2 6 0 0.000137 -0.032524 1.083352 3 8 0 1.134793 -0.048264 1.659556 4 8 0 1.014582 0.071218 3.076923 5 7 0 -1.095899 -0.011038 1.804881 6 1 0 -2.016210 0.035010 1.404178 7 1 0 -0.871181 -0.047500 2.808993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083149 0.000000 3 O 2.010511 1.272675 0.000000 4 O 3.238151 2.239238 1.427465 0.000000 5 N 2.109912 1.312387 2.235730 2.465560 0.000000 6 H 2.455405 2.042828 3.162431 3.461948 1.004816 7 H 2.939875 1.933199 2.311955 1.908398 1.029597 6 7 6 H 0.000000 7 H 1.814223 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): 18.7627333 7.9509464 5.5906688 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1151711294 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= 4.94D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000677 -0.152821 0.002653 Rot= 0.999781 0.020811 -0.000093 0.002194 Ang= 2.40 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) = -245.067887683 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0033 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 1 0.000156211 -0.004230722 -0.000267370 2 6 -0.000267823 0.003728699 0.000258832 3 8 0.000490021 0.004850539 -0.000859977 4 8 -0.000113681 -0.005471277 0.000675031 5 7 0.000077702 -0.000589115 0.000220541 6 1 -0.000004154 -0.000774915 0.000108662 7 1 -0.000338276 0.002486791 -0.000135719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471277 RMS 0.002118835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008082261 RMS 0.002472685 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35630 R2 0.00000 0.75393 R3 0.00000 0.00000 0.63869 R4 0.00000 0.00000 0.00000 0.41399 R5 0.00000 0.00000 0.00000 0.00000 0.46862 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42847 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03376 D2 0.00000 0.00000 0.00000 0.00000 0.03376 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02851 D4 0.00000 0.02851 D5 0.00000 0.00000 0.02851 D6 0.00000 0.00000 0.00000 0.02851 ITU= 0 Eigenvalues --- 0.02851 0.02851 0.03108 0.15975 0.16000 Eigenvalues --- 0.16000 0.22006 0.25000 0.35630 0.41399 Eigenvalues --- 0.42847 0.46862 0.63869 0.753931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.10583741D-04 EMin= 2.85083088D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03180235 RMS(Int)= 0.00107387 Iteration 2 RMS(Cart)= 0.00095586 RMS(Int)= 0.00023606 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023606 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04685 0.00001 0.00000 0.00003 0.00003 2.04688 R2 2.40501 0.00026 0.00000 0.00034 0.00034 2.40535 R3 2.48005 0.00035 0.00000 0.00054 0.00054 2.48059 R4 2.69752 0.00022 0.00000 0.00053 0.00053 2.69805 R5 1.89883 -0.00008 0.00000 -0.00016 -0.00016 1.89867 R6 1.94566 -0.00029 0.00000 -0.00068 -0.00068 1.94497 A1 2.04106 -0.00020 0.00000 -0.00133 -0.00163 2.03943 A2 2.15000 -0.00006 0.00000 -0.00267 -0.00297 2.14703 A3 2.08963 0.00042 0.00000 0.00098 0.00068 2.09031 A4 1.95350 0.00055 0.00000 0.00220 0.00220 1.95571 A5 2.14888 -0.00010 0.00000 -0.00065 -0.00116 2.14772 A6 1.93191 0.00042 0.00000 0.00261 0.00210 1.93401 A7 2.20240 -0.00031 0.00000 -0.00196 -0.00247 2.19993 D1 2.98451 0.00808 0.00000 0.00000 -0.00000 2.98451 D2 -0.08357 0.00569 0.00000 0.04432 0.04432 -0.03924 D3 0.03915 -0.00066 0.00000 0.04470 0.04470 0.08385 D4 -3.10245 0.00098 0.00000 0.10096 0.10093 -3.00152 D5 3.10243 0.00188 0.00000 -0.00244 -0.00241 3.10002 D6 -0.03916 0.00352 0.00000 0.05382 0.05382 0.01466 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.103118 0.001800 NO RMS Displacement 0.031809 0.001200 NO Predicted change in Energy=-2.595354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001863 0.050750 0.003872 2 6 0 0.000224 -0.043167 1.082955 3 8 0 1.135652 -0.038608 1.658236 4 8 0 1.016538 0.039914 3.078837 5 7 0 -1.096080 -0.024221 1.804670 6 1 0 -2.016325 0.008263 1.402705 7 1 0 -0.872334 0.007067 2.808803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083165 0.000000 3 O 2.009687 1.272857 0.000000 4 O 3.239239 2.241281 1.427747 0.000000 5 N 2.108508 1.312674 2.236577 2.467948 0.000000 6 H 2.452875 2.042389 3.162665 3.465354 1.004731 7 H 2.937221 1.934536 2.314713 1.908359 1.029235 6 7 6 H 0.000000 7 H 1.812686 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): 18.7715311 7.9395851 5.5828674 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0764632643 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000006 0.025993 0.000476 Rot= 0.999980 -0.006089 -0.000145 -0.001634 Ang= -0.72 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) = -245.068065465 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0033 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 1 0.000324263 -0.005841624 -0.000556843 2 6 -0.000194456 0.007735351 0.000726455 3 8 0.000254025 0.002274254 -0.000207575 4 8 -0.000359726 -0.003306821 -0.000305087 5 7 0.000019129 -0.000523317 0.000335613 6 1 -0.000034330 0.000089103 0.000006130 7 1 -0.000008905 -0.000426945 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735351 RMS 0.002308955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999422 RMS 0.001756949 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.78D-04 DEPred=-2.60D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9209D-01 Trust test= 6.85D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35631 R2 -0.00004 0.75431 R3 -0.00002 -0.00005 0.63849 R4 -0.00004 0.00049 0.00000 0.41458 R5 0.00001 -0.00006 0.00003 -0.00008 0.46863 R6 0.00002 -0.00010 0.00014 -0.00016 0.00000 A1 0.00002 -0.00004 0.00014 -0.00009 -0.00001 A2 0.00005 -0.00045 0.00015 -0.00059 0.00006 A3 -0.00004 0.00057 0.00005 0.00068 -0.00009 A4 -0.00009 0.00098 -0.00006 0.00121 -0.00015 A5 0.00001 -0.00002 0.00010 -0.00005 -0.00001 A6 -0.00003 0.00020 -0.00014 0.00028 -0.00002 A7 0.00003 -0.00006 0.00020 -0.00013 -0.00001 D1 -0.00012 0.00185 0.00047 0.00212 -0.00033 D2 -0.00022 0.00229 -0.00025 0.00286 -0.00033 D3 -0.00010 0.00057 -0.00057 0.00085 -0.00003 D4 -0.00025 0.00147 -0.00123 0.00213 -0.00011 D5 0.00000 0.00002 0.00004 0.00001 -0.00001 D6 -0.00014 0.00092 -0.00062 0.00129 -0.00008 R6 A1 A2 A3 A4 R6 0.42842 A1 -0.00007 0.15992 A2 0.00005 -0.00001 0.16048 A3 -0.00021 -0.00013 -0.00071 0.25076 A4 -0.00028 -0.00013 -0.00116 0.00139 0.25244 A5 -0.00005 -0.00006 -0.00002 -0.00008 -0.00008 A6 0.00002 0.00005 -0.00017 0.00035 0.00052 A7 -0.00010 -0.00012 -0.00002 -0.00020 -0.00021 D1 -0.00088 -0.00062 -0.00246 0.00232 0.00445 D2 -0.00059 -0.00025 -0.00267 0.00334 0.00576 D3 0.00016 0.00025 -0.00044 0.00111 0.00157 D4 0.00027 0.00051 -0.00122 0.00274 0.00398 D5 -0.00003 -0.00003 -0.00004 -0.00000 0.00003 D6 0.00008 0.00023 -0.00083 0.00163 0.00244 A5 A6 A7 D1 D2 A5 0.15996 A6 0.00004 0.16004 A7 -0.00009 0.00007 0.15983 D1 -0.00041 0.00130 -0.00095 0.04028 D2 -0.00013 0.00117 -0.00040 0.01083 0.04730 D3 0.00020 0.00002 0.00037 0.00435 0.00342 D4 0.00041 0.00017 0.00074 0.01046 0.00879 D5 -0.00002 0.00003 -0.00004 -0.00007 0.00009 D6 0.00019 0.00018 0.00033 0.00604 0.00546 D3 D4 D5 D6 D3 0.02817 D4 -0.00033 0.02878 D5 0.00013 0.00028 0.02850 D6 0.00013 0.00089 0.00015 0.02941 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02665 0.02862 0.04342 0.15957 0.15999 Eigenvalues --- 0.16008 0.22126 0.25277 0.35631 0.41463 Eigenvalues --- 0.42842 0.46863 0.63849 0.754331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65338643D-05 EMin= 2.66492309D-02 Quartic linear search produced a step of -0.23273. Iteration 1 RMS(Cart)= 0.00598844 RMS(Int)= 0.00006837 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00004438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004438 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04688 0.00005 -0.00001 0.00011 0.00010 2.04699 R2 2.40535 -0.00033 -0.00008 -0.00024 -0.00032 2.40503 R3 2.48059 0.00020 -0.00013 0.00038 0.00025 2.48085 R4 2.69805 -0.00046 -0.00012 -0.00070 -0.00083 2.69722 R5 1.89867 0.00003 0.00004 0.00001 0.00005 1.89871 R6 1.94497 -0.00001 0.00016 -0.00021 -0.00005 1.94493 A1 2.03943 -0.00000 0.00038 0.00064 0.00102 2.04044 A2 2.14703 0.00073 0.00069 0.00135 0.00204 2.14907 A3 2.09031 -0.00032 -0.00016 -0.00078 -0.00094 2.08937 A4 1.95571 -0.00087 -0.00051 -0.00209 -0.00260 1.95311 A5 2.14772 0.00003 0.00027 -0.00019 0.00019 2.14791 A6 1.93401 0.00000 -0.00049 0.00056 0.00018 1.93419 A7 2.19993 -0.00001 0.00057 -0.00072 -0.00003 2.19990 D1 2.98451 0.00600 0.00000 0.00000 0.00000 2.98451 D2 -0.03924 0.00223 -0.01032 -0.01106 -0.02138 -0.06062 D3 0.08385 -0.00204 -0.01040 -0.00205 -0.01245 0.07139 D4 -3.00152 -0.00236 -0.02349 0.00446 -0.01903 -3.02054 D5 3.10002 0.00190 0.00056 0.00967 0.01023 3.11025 D6 0.01466 0.00159 -0.01253 0.01618 0.00365 0.01831 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.014162 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-2.625046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000908 0.048650 0.002861 2 6 0 0.000559 -0.037457 1.082652 3 8 0 1.135568 -0.044576 1.658352 4 8 0 1.013365 0.045947 3.077536 5 7 0 -1.095431 -0.022363 1.805178 6 1 0 -2.016069 0.010225 1.404058 7 1 0 -0.871273 -0.000427 2.809441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083219 0.000000 3 O 2.010204 1.272685 0.000000 4 O 3.237651 2.238815 1.427309 0.000000 5 N 2.109827 1.312809 2.235936 2.463856 0.000000 6 H 2.454730 2.042636 3.162355 3.461109 1.004755 7 H 2.938849 1.934752 2.313950 1.904176 1.029210 6 7 6 H 0.000000 7 H 1.812671 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): 18.7495661 7.9601530 5.5917806 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1262451325 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000333 -0.005450 -0.000582 Rot= 0.999999 0.001158 0.000183 0.000708 Ang= 0.16 deg. 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) = -245.068087170 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0033 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 1 0.000200427 -0.005358444 -0.000392581 2 6 -0.000574622 0.005369382 0.000626911 3 8 0.000275995 0.003830142 -0.000389440 4 8 0.000107713 -0.003982132 0.000406927 5 7 -0.000116224 0.000115089 -0.000196100 6 1 -0.000015807 0.000128002 -0.000047375 7 1 0.000122519 -0.000102040 -0.000008343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005369382 RMS 0.002064469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006415034 RMS 0.001833765 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-05 DEPred=-2.63D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 6.5942D-01 9.9756D-02 Trust test= 8.27D-01 RLast= 3.33D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35639 R2 -0.00076 0.76043 R3 0.00031 -0.00305 0.63979 R4 -0.00049 0.00479 -0.00170 0.41661 R5 -0.00004 0.00027 -0.00021 0.00033 0.46861 R6 -0.00003 0.00040 -0.00006 0.00008 0.00005 A1 0.00023 -0.00196 0.00097 -0.00117 -0.00016 A2 0.00047 -0.00438 0.00174 -0.00255 -0.00030 A3 -0.00064 0.00583 -0.00240 0.00405 0.00025 A4 -0.00168 0.01474 -0.00657 0.01029 0.00070 A5 -0.00003 0.00028 -0.00010 0.00027 -0.00001 A6 0.00022 -0.00181 0.00094 -0.00136 -0.00009 A7 -0.00016 0.00148 -0.00060 0.00106 0.00005 D1 -0.00015 0.00272 0.00052 0.00160 -0.00009 D2 -0.00088 0.00938 -0.00257 0.00507 0.00054 D3 -0.00029 0.00261 -0.00117 0.00135 0.00024 D4 -0.00051 0.00438 -0.00212 0.00288 0.00028 D5 0.00053 -0.00463 0.00216 -0.00286 -0.00033 D6 0.00030 -0.00286 0.00122 -0.00133 -0.00029 R6 A1 A2 A3 A4 R6 0.42845 A1 -0.00020 0.16046 A2 -0.00018 0.00101 0.16235 A3 0.00018 -0.00170 -0.00383 0.25518 A4 0.00077 -0.00430 -0.00951 0.01304 0.28304 A5 -0.00002 -0.00018 -0.00031 0.00021 0.00067 A6 -0.00017 0.00074 0.00129 -0.00145 -0.00413 A7 0.00003 -0.00063 -0.00109 0.00116 0.00333 D1 -0.00093 -0.00059 -0.00211 0.00269 0.00573 D2 -0.00032 -0.00174 -0.00498 0.00852 0.02002 D3 0.00022 -0.00014 -0.00099 0.00256 0.00559 D4 0.00036 -0.00007 -0.00204 0.00481 0.00974 D5 -0.00036 0.00132 0.00262 -0.00387 -0.01019 D6 -0.00022 0.00140 0.00157 -0.00161 -0.00604 A5 A6 A7 D1 D2 A5 0.15996 A6 -0.00003 0.16065 A7 -0.00002 -0.00041 0.16021 D1 -0.00024 0.00077 -0.00061 0.03912 D2 0.00054 -0.00177 0.00169 0.00869 0.04775 D3 0.00041 -0.00086 0.00099 0.00357 0.00317 D4 0.00070 -0.00108 0.00162 0.00939 0.00852 D5 -0.00029 0.00165 -0.00126 -0.00028 -0.00418 D6 -0.00000 0.00143 -0.00063 0.00554 0.00118 D3 D4 D5 D6 D3 0.02797 D4 -0.00059 0.02845 D5 -0.00105 -0.00141 0.03187 D6 -0.00110 -0.00087 0.00300 0.03174 ITU= 1 1 0 Eigenvalues --- 0.02838 0.02900 0.04475 0.15981 0.15999 Eigenvalues --- 0.16076 0.22364 0.28913 0.35643 0.41770 Eigenvalues --- 0.42845 0.46862 0.63989 0.761431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.49997302D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93862 0.06138 Iteration 1 RMS(Cart)= 0.00217400 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04699 -0.00003 -0.00001 -0.00006 -0.00007 2.04692 R2 2.40503 0.00035 0.00002 0.00033 0.00035 2.40537 R3 2.48085 -0.00013 -0.00002 -0.00013 -0.00015 2.48070 R4 2.69722 0.00014 0.00005 0.00016 0.00021 2.69743 R5 1.89871 0.00004 -0.00000 0.00007 0.00007 1.89878 R6 1.94493 0.00002 0.00000 0.00003 0.00003 1.94496 A1 2.04044 -0.00024 -0.00006 -0.00061 -0.00067 2.03978 A2 2.14907 0.00018 -0.00013 -0.00018 -0.00030 2.14877 A3 2.08937 0.00032 0.00006 0.00067 0.00073 2.09009 A4 1.95311 0.00073 0.00016 0.00196 0.00212 1.95522 A5 2.14791 0.00003 -0.00001 0.00019 0.00018 2.14809 A6 1.93419 -0.00014 -0.00001 -0.00067 -0.00068 1.93351 A7 2.19990 0.00010 0.00000 0.00052 0.00052 2.20042 D1 2.98451 0.00642 -0.00000 0.00000 0.00000 2.98451 D2 -0.06062 0.00358 0.00131 0.00135 0.00266 -0.05797 D3 0.07139 -0.00160 0.00076 -0.00245 -0.00168 0.06971 D4 -3.02054 -0.00159 0.00117 -0.00329 -0.00212 -3.02266 D5 3.11025 0.00140 -0.00063 -0.00389 -0.00452 3.10573 D6 0.01831 0.00141 -0.00022 -0.00474 -0.00496 0.01335 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.005279 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-2.230572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000915 0.047764 0.003220 2 6 0 0.000124 -0.038398 1.082970 3 8 0 1.135375 -0.043331 1.658621 4 8 0 1.016159 0.046825 3.078194 5 7 0 -1.096246 -0.022434 1.804761 6 1 0 -2.016668 0.012332 1.403239 7 1 0 -0.872019 -0.002757 2.809074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083182 0.000000 3 O 2.009926 1.272868 0.000000 4 O 3.238812 2.240649 1.427420 0.000000 5 N 2.109556 1.312732 2.236498 2.467525 0.000000 6 H 2.454499 2.042693 3.162861 3.464780 1.004791 7 H 2.938399 1.934255 2.314049 1.907905 1.029227 6 7 6 H 0.000000 7 H 1.812959 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): 18.7715299 7.9417233 5.5845720 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0864202862 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000578 -0.000565 0.000458 Rot= 1.000000 0.000137 -0.000170 -0.000185 Ang= 0.03 deg. 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) = -245.068088653 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0033 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 1 0.000208180 -0.005367206 -0.000425562 2 6 -0.000205971 0.005762325 0.000714630 3 8 0.000249856 0.003556361 -0.000537713 4 8 -0.000327321 -0.003958671 0.000090999 5 7 0.000098719 -0.000067966 0.000100990 6 1 0.000018124 0.000034703 0.000037104 7 1 -0.000041586 0.000040454 0.000019553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762325 RMS 0.002088584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006455970 RMS 0.001839275 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-06 DEPred=-2.23D-06 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-03 DXNew= 6.5942D-01 2.4368D-02 Trust test= 6.65D-01 RLast= 8.12D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35629 R2 -0.00122 0.79844 R3 0.00017 -0.00869 0.64005 R4 -0.00093 0.02221 -0.00455 0.42359 R5 -0.00008 0.00467 -0.00084 0.00244 0.46911 R6 0.00005 -0.00038 0.00027 -0.00022 -0.00005 A1 0.00051 -0.01930 0.00352 -0.00866 -0.00220 A2 0.00113 -0.02327 0.00534 -0.00989 -0.00260 A3 -0.00129 0.03872 -0.00775 0.01840 0.00411 A4 -0.00262 0.09092 -0.01779 0.04492 0.00954 A5 0.00008 0.00070 0.00008 0.00080 0.00001 A6 0.00004 -0.00955 0.00151 -0.00560 -0.00092 A7 -0.00013 0.00946 -0.00149 0.00498 0.00096 D1 -0.00018 -0.00149 0.00106 -0.00062 -0.00056 D2 -0.00051 0.00478 -0.00091 0.00326 -0.00002 D3 -0.00054 0.00282 -0.00171 0.00077 0.00032 D4 -0.00046 -0.00315 -0.00127 -0.00031 -0.00062 D5 -0.00009 -0.00442 0.00083 -0.00425 -0.00018 D6 -0.00002 -0.01039 0.00126 -0.00533 -0.00113 R6 A1 A2 A3 A4 R6 0.42838 A1 0.00020 0.16824 A2 -0.00005 0.00905 0.16973 A3 -0.00034 -0.01641 -0.01902 0.28298 A4 -0.00084 -0.03887 -0.04714 0.07883 0.43559 A5 -0.00010 -0.00049 -0.00107 0.00089 0.00155 A6 0.00019 0.00446 0.00639 -0.00886 -0.01971 A7 -0.00023 -0.00432 -0.00560 0.00838 0.01932 D1 -0.00084 0.00125 0.00054 -0.00123 -0.00278 D2 -0.00062 0.00017 -0.00363 0.00516 0.01062 D3 0.00039 0.00001 0.00004 0.00209 0.00592 D4 0.00064 0.00308 0.00172 -0.00173 -0.00516 D5 0.00008 0.00161 0.00527 -0.00526 -0.00990 D6 0.00033 0.00468 0.00695 -0.00908 -0.02098 A5 A6 A7 D1 D2 A5 0.15981 A6 0.00023 0.16144 A7 -0.00009 -0.00168 0.16172 D1 -0.00018 0.00144 -0.00143 0.03988 D2 0.00014 0.00009 0.00023 0.00982 0.04736 D3 0.00072 -0.00162 0.00135 0.00330 0.00385 D4 0.00063 0.00037 0.00012 0.01043 0.01017 D5 0.00046 -0.00012 -0.00043 -0.00067 -0.00205 D6 0.00037 0.00187 -0.00166 0.00646 0.00427 D3 D4 D5 D6 D3 0.02732 D4 -0.00069 0.02969 D5 -0.00262 -0.00167 0.02807 D6 -0.00213 0.00020 0.00051 0.03136 ITU= 1 1 1 0 Eigenvalues --- 0.02340 0.02842 0.04698 0.15847 0.16008 Eigenvalues --- 0.16074 0.22486 0.35622 0.39204 0.42837 Eigenvalues --- 0.46503 0.48645 0.64073 0.835041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.16456220D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11559 -0.15934 0.04375 Iteration 1 RMS(Cart)= 0.00111328 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04692 -0.00000 -0.00001 -0.00001 -0.00002 2.04690 R2 2.40537 -0.00027 0.00005 -0.00023 -0.00018 2.40520 R3 2.48070 0.00002 -0.00003 0.00003 -0.00000 2.48070 R4 2.69743 -0.00013 0.00006 -0.00024 -0.00018 2.69726 R5 1.89878 -0.00003 0.00001 -0.00004 -0.00003 1.89875 R6 1.94496 0.00001 0.00001 0.00002 0.00002 1.94498 A1 2.03978 0.00002 -0.00012 0.00032 0.00020 2.03998 A2 2.14877 0.00044 -0.00012 0.00047 0.00035 2.14912 A3 2.09009 -0.00018 0.00013 -0.00080 -0.00067 2.08942 A4 1.95522 -0.00054 0.00036 -0.00142 -0.00106 1.95416 A5 2.14809 0.00001 0.00001 0.00002 0.00003 2.14812 A6 1.93351 0.00004 -0.00009 0.00011 0.00002 1.93353 A7 2.20042 -0.00005 0.00006 -0.00018 -0.00012 2.20030 D1 2.98451 0.00646 0.00000 0.00000 0.00000 2.98451 D2 -0.05797 0.00346 0.00124 0.00001 0.00125 -0.05672 D3 0.06971 -0.00161 0.00035 -0.00090 -0.00055 0.06916 D4 -3.02266 -0.00155 0.00059 0.00022 0.00081 -3.02186 D5 3.10573 0.00155 -0.00097 -0.00092 -0.00189 3.10383 D6 0.01335 0.00162 -0.00073 0.00020 -0.00053 0.01281 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003687 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-5.542311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000813 0.047702 0.002965 2 6 0 0.000289 -0.038836 1.082675 3 8 0 1.135332 -0.042831 1.658537 4 8 0 1.014208 0.046734 3.077892 5 7 0 -1.095762 -0.022812 1.804948 6 1 0 -2.016333 0.012841 1.403888 7 1 0 -0.871110 -0.002799 2.809173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083173 0.000000 3 O 2.009960 1.272775 0.000000 4 O 3.238123 2.239698 1.427327 0.000000 5 N 2.109746 1.312731 2.235982 2.465196 0.000000 6 H 2.454816 2.042697 3.162425 3.462313 1.004775 7 H 2.938498 1.934277 2.313303 1.905016 1.029240 6 7 6 H 0.000000 7 H 1.812900 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): 18.7586031 7.9535619 5.5892443 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1137612552 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000336 0.000066 -0.000281 Rot= 1.000000 -0.000035 0.000131 -0.000121 Ang= -0.02 deg. 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) = -245.068089040 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0033 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 1 0.000195050 -0.005387640 -0.000431142 2 6 -0.000407122 0.005911504 0.000686003 3 8 0.000321454 0.003453523 -0.000439783 4 8 -0.000083698 -0.003922925 0.000247045 5 7 -0.000067068 -0.000112065 -0.000087466 6 1 0.000002298 0.000010254 -0.000009067 7 1 0.000039086 0.000047349 0.000034411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911504 RMS 0.002099247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006450299 RMS 0.001831392 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.87D-07 DEPred=-5.54D-07 R= 6.98D-01 Trust test= 6.98D-01 RLast= 2.86D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35623 R2 -0.00055 0.83838 R3 -0.00000 -0.01099 0.63990 R4 -0.00130 0.02984 -0.00578 0.42176 R5 -0.00011 0.00600 -0.00107 0.00236 0.46907 R6 0.00053 0.00922 0.00040 0.00355 0.00063 A1 0.00017 -0.03499 0.00400 -0.01189 -0.00297 A2 0.00095 -0.04302 0.00633 -0.01224 -0.00344 A3 -0.00157 0.06429 -0.01076 0.01891 0.00421 A4 -0.00240 0.14322 -0.02210 0.05069 0.01063 A5 0.00021 0.00122 0.00022 0.00166 0.00009 A6 -0.00041 -0.01804 0.00146 -0.00920 -0.00145 A7 0.00003 0.01557 -0.00176 0.00657 0.00119 D1 -0.00003 0.00230 0.00111 0.00054 -0.00028 D2 -0.00052 -0.00593 0.00020 0.00212 -0.00010 D3 -0.00104 -0.00382 -0.00199 -0.00310 -0.00018 D4 -0.00018 -0.00105 -0.00089 0.00154 -0.00029 D5 -0.00033 0.00639 -0.00048 -0.00486 -0.00012 D6 0.00053 0.00916 0.00062 -0.00023 -0.00023 R6 A1 A2 A3 A4 R6 0.42906 A1 -0.00270 0.17429 A2 -0.00464 0.01626 0.17755 A3 0.00939 -0.02736 -0.03109 0.29227 A4 0.01489 -0.06068 -0.07250 0.10537 0.49773 A5 -0.00040 -0.00063 -0.00167 0.00224 0.00319 A6 -0.00055 0.00744 0.01116 -0.01722 -0.03354 A7 0.00102 -0.00667 -0.00884 0.01284 0.02782 D1 -0.00055 -0.00002 -0.00096 0.00225 0.00324 D2 -0.00431 0.00492 0.00237 0.00046 -0.00146 D3 0.00041 0.00230 0.00434 -0.00576 -0.00622 D4 -0.00004 0.00263 0.00078 0.00216 -0.00009 D5 0.00432 -0.00307 0.00076 -0.00222 0.00074 D6 0.00387 -0.00274 -0.00280 0.00569 0.00688 A5 A6 A7 D1 D2 A5 0.15964 A6 0.00057 0.16201 A7 -0.00010 -0.00273 0.16260 D1 -0.00022 0.00100 -0.00089 0.04011 D2 -0.00019 0.00309 -0.00149 0.00848 0.04951 D3 0.00124 -0.00180 0.00067 0.00305 0.00635 D4 0.00034 0.00089 0.00030 0.01023 0.00873 D5 0.00122 -0.00405 0.00155 0.00082 -0.00399 D6 0.00032 -0.00137 0.00117 0.00801 -0.00161 D3 D4 D5 D6 D3 0.02630 D4 0.00002 0.02864 D5 -0.00650 0.00027 0.02875 D6 -0.00428 0.00038 0.00701 0.04018 ITU= 0 1 1 1 0 Eigenvalues --- 0.02036 0.03454 0.05399 0.15634 0.16002 Eigenvalues --- 0.16063 0.22585 0.35618 0.40038 0.42728 Eigenvalues --- 0.46737 0.51155 0.64081 0.928591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.81649775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14655 -0.29499 0.14955 -0.00112 Iteration 1 RMS(Cart)= 0.00033644 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 -0.00000 0.00001 -0.00001 -0.00001 2.04689 R2 2.40520 0.00013 -0.00008 0.00016 0.00008 2.40528 R3 2.48070 -0.00001 0.00002 -0.00003 -0.00001 2.48069 R4 2.69726 0.00001 -0.00006 0.00003 -0.00003 2.69722 R5 1.89875 0.00000 -0.00001 0.00001 -0.00000 1.89875 R6 1.94498 0.00004 -0.00000 0.00007 0.00007 1.94505 A1 2.03998 -0.00013 0.00013 -0.00014 -0.00001 2.03997 A2 2.14912 0.00026 0.00010 -0.00014 -0.00004 2.14908 A3 2.08942 0.00015 -0.00021 0.00031 0.00011 2.08953 A4 1.95416 0.00014 -0.00047 0.00065 0.00018 1.95434 A5 2.14812 0.00001 -0.00002 0.00005 0.00003 2.14815 A6 1.93353 -0.00004 0.00010 -0.00028 -0.00017 1.93335 A7 2.20030 0.00002 -0.00010 0.00016 0.00006 2.20036 D1 2.98451 0.00645 -0.00000 0.00000 -0.00000 2.98451 D2 -0.05672 0.00338 -0.00024 -0.00038 -0.00061 -0.05733 D3 0.06916 -0.00163 0.00015 -0.00097 -0.00082 0.06835 D4 -3.02186 -0.00158 0.00041 0.00042 0.00084 -3.02102 D5 3.10383 0.00161 0.00041 -0.00056 -0.00016 3.10367 D6 0.01281 0.00167 0.00066 0.00083 0.00149 0.01431 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.085990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0832 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2728 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.3127 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4273 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0048 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0292 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.8822 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 123.1357 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 119.715 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 111.9653 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 123.0783 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.783 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.0677 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 171.0001 -DE/DX = 0.0065 ! ! D2 D(5,2,3,4) -3.2497 -DE/DX = 0.0034 ! ! D3 D(1,2,5,6) 3.9628 -DE/DX = -0.0016 ! ! D4 D(1,2,5,7) -173.1396 -DE/DX = -0.0016 ! ! D5 D(3,2,5,6) 177.8365 -DE/DX = 0.0016 ! ! D6 D(3,2,5,7) 0.7342 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03244844 RMS(Int)= 0.02121846 Iteration 2 RMS(Cart)= 0.00098063 RMS(Int)= 0.02118915 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.02118915 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.02118915 Iteration 1 RMS(Cart)= 0.01118305 RMS(Int)= 0.00730240 Iteration 2 RMS(Cart)= 0.00385338 RMS(Int)= 0.00808283 Iteration 3 RMS(Cart)= 0.00132543 RMS(Int)= 0.00866261 Iteration 4 RMS(Cart)= 0.00045565 RMS(Int)= 0.00889036 Iteration 5 RMS(Cart)= 0.00015661 RMS(Int)= 0.00897166 Iteration 6 RMS(Cart)= 0.00005383 RMS(Int)= 0.00899994 Iteration 7 RMS(Cart)= 0.00001850 RMS(Int)= 0.00900970 Iteration 8 RMS(Cart)= 0.00000636 RMS(Int)= 0.00901306 Iteration 9 RMS(Cart)= 0.00000219 RMS(Int)= 0.00901422 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00901461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002191 0.080877 0.010157 2 6 0 0.000578 -0.071158 1.082718 3 8 0 1.133408 -0.090683 1.662715 4 8 0 1.016353 0.116949 3.070272 5 7 0 -1.095908 -0.034156 1.803566 6 1 0 -2.013556 0.047221 1.402334 7 1 0 -0.872873 -0.049049 2.808316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083286 0.000000 3 O 2.012452 1.272824 0.000000 4 O 3.225374 2.239990 1.427596 0.000000 5 N 2.103750 1.312735 2.234476 2.467595 0.000000 6 H 2.446401 2.042769 3.160728 3.459369 1.004833 7 H 2.933370 1.934191 2.310692 1.914511 1.029315 6 7 6 H 0.000000 7 H 1.813067 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): 18.7701691 7.9362824 5.5969511 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1048644646 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= 5.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000667 -0.151877 0.000465 Rot= 0.999785 0.020640 -0.000076 0.002172 Ang= 2.38 deg. 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) = -245.065589077 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0033 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 1 0.000705346 -0.009509287 -0.001526237 2 6 -0.001428390 0.009643928 0.001744384 3 8 0.001819966 0.007945684 -0.002671583 4 8 -0.000405270 -0.009047434 0.002061810 5 7 -0.000005141 -0.000735469 0.000441235 6 1 -0.000055561 -0.000717938 0.000211091 7 1 -0.000630949 0.002420516 -0.000260699 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643928 RMS 0.004133605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014354058 RMS 0.004187192 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35623 R2 -0.00055 0.83838 R3 -0.00000 -0.01099 0.63990 R4 -0.00130 0.02984 -0.00578 0.42176 R5 -0.00011 0.00600 -0.00107 0.00236 0.46907 R6 0.00053 0.00922 0.00040 0.00355 0.00063 A1 0.00017 -0.03499 0.00400 -0.01189 -0.00297 A2 0.00095 -0.04302 0.00633 -0.01224 -0.00344 A3 -0.00157 0.06429 -0.01076 0.01891 0.00421 A4 -0.00240 0.14322 -0.02210 0.05069 0.01063 A5 0.00021 0.00122 0.00022 0.00166 0.00009 A6 -0.00041 -0.01804 0.00146 -0.00920 -0.00145 A7 0.00003 0.01557 -0.00176 0.00657 0.00119 D1 -0.00003 0.00230 0.00111 0.00054 -0.00028 D2 -0.00052 -0.00593 0.00020 0.00212 -0.00010 D3 -0.00104 -0.00382 -0.00199 -0.00310 -0.00018 D4 -0.00018 -0.00105 -0.00089 0.00154 -0.00029 D5 -0.00033 0.00639 -0.00048 -0.00486 -0.00012 D6 0.00053 0.00916 0.00062 -0.00023 -0.00023 R6 A1 A2 A3 A4 R6 0.42906 A1 -0.00270 0.17429 A2 -0.00464 0.01626 0.17755 A3 0.00939 -0.02736 -0.03109 0.29227 A4 0.01489 -0.06068 -0.07250 0.10537 0.49773 A5 -0.00040 -0.00063 -0.00167 0.00224 0.00319 A6 -0.00055 0.00744 0.01116 -0.01722 -0.03354 A7 0.00102 -0.00667 -0.00884 0.01284 0.02782 D1 -0.00055 -0.00002 -0.00096 0.00225 0.00324 D2 -0.00431 0.00492 0.00237 0.00046 -0.00146 D3 0.00041 0.00230 0.00434 -0.00576 -0.00622 D4 -0.00004 0.00263 0.00078 0.00216 -0.00009 D5 0.00432 -0.00307 0.00076 -0.00222 0.00074 D6 0.00387 -0.00274 -0.00280 0.00569 0.00688 A5 A6 A7 D1 D2 A5 0.15964 A6 0.00057 0.16201 A7 -0.00010 -0.00273 0.16260 D1 -0.00022 0.00100 -0.00089 0.04011 D2 -0.00019 0.00309 -0.00149 0.00848 0.04951 D3 0.00124 -0.00180 0.00067 0.00305 0.00635 D4 0.00034 0.00089 0.00030 0.01023 0.00873 D5 0.00122 -0.00405 0.00155 0.00082 -0.00399 D6 0.00032 -0.00137 0.00117 0.00801 -0.00161 D3 D4 D5 D6 D3 0.02630 D4 0.00002 0.02864 D5 -0.00650 0.00027 0.02875 D6 -0.00428 0.00038 0.00701 0.04018 ITU= 0 Eigenvalues --- 0.02037 0.03453 0.05405 0.15610 0.15965 Eigenvalues --- 0.16040 0.22607 0.35618 0.40038 0.42728 Eigenvalues --- 0.46737 0.51156 0.64081 0.928581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79077878D-04 EMin= 2.03689981D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02577148 RMS(Int)= 0.00062408 Iteration 2 RMS(Cart)= 0.00057023 RMS(Int)= 0.00009349 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009349 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00017 0.00000 0.00066 0.00066 2.04777 R2 2.40529 0.00100 0.00000 0.00054 0.00054 2.40583 R3 2.48071 0.00082 0.00000 0.00159 0.00159 2.48230 R4 2.69777 0.00075 0.00000 0.00158 0.00158 2.69935 R5 1.89886 -0.00009 0.00000 -0.00017 -0.00017 1.89868 R6 1.94512 -0.00043 0.00000 -0.00147 -0.00147 1.94365 A1 2.04383 -0.00058 0.00000 -0.00182 -0.00192 2.04192 A2 2.13837 0.00044 0.00000 -0.00342 -0.00351 2.13486 A3 2.08703 0.00104 0.00000 0.00118 0.00109 2.08812 A4 1.95419 0.00127 0.00000 0.00191 0.00191 1.95610 A5 2.14816 -0.00015 0.00000 -0.00189 -0.00210 2.14605 A6 1.93330 0.00066 0.00000 0.00505 0.00483 1.93813 A7 2.20040 -0.00059 0.00000 -0.00500 -0.00522 2.19519 D1 2.82743 0.01435 0.00000 0.00000 -0.00000 2.82743 D2 -0.14006 0.00878 0.00000 0.02542 0.02542 -0.11464 D3 0.10715 -0.00232 0.00000 0.03857 0.03856 0.14571 D4 -2.98222 -0.00073 0.00000 0.07520 0.07518 -2.90704 D5 3.06483 0.00347 0.00000 0.01192 0.01194 3.07677 D6 -0.02454 0.00506 0.00000 0.04855 0.04855 0.02402 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.083516 0.001800 NO RMS Displacement 0.025776 0.001200 NO Predicted change in Energy=-1.915221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003902 0.095534 0.012199 2 6 0 0.001067 -0.076282 1.082115 3 8 0 1.135219 -0.087009 1.660380 4 8 0 1.019450 0.092678 3.072730 5 7 0 -1.095877 -0.042287 1.803947 6 1 0 -2.013854 0.022220 1.400635 7 1 0 -0.876292 -0.004854 2.808071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083636 0.000000 3 O 2.011820 1.273109 0.000000 4 O 3.227090 2.242365 1.428433 0.000000 5 N 2.102799 1.313576 2.236157 2.470351 0.000000 6 H 2.443979 2.042318 3.161654 3.464362 1.004741 7 H 2.930536 1.937468 2.317352 1.916610 1.028535 6 7 6 H 0.000000 7 H 1.809878 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): 18.7636646 7.9222722 5.5855752 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0317773651 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= 5.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000112 0.020226 0.000590 Rot= 0.999989 -0.004639 -0.000281 -0.000503 Ang= -0.54 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) = -245.065774527 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0033 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 1 0.000866373 -0.010623803 -0.001706851 2 6 -0.001379822 0.011555199 0.002546098 3 8 0.001172409 0.006927668 -0.001663402 4 8 -0.000562937 -0.007744456 0.000656322 5 7 -0.000041626 -0.000257870 0.000220024 6 1 -0.000066451 0.000128230 -0.000010150 7 1 0.000012054 0.000015032 -0.000042040 ------------------------------------------------------------------- Cartesian Forces: Max 0.011555199 RMS 0.004205644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012838664 RMS 0.003635284 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.92D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 6.5942D-01 3.0549D-01 Trust test= 9.68D-01 RLast= 1.02D-01 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35623 R2 -0.00059 0.83784 R3 -0.00008 -0.01165 0.63920 R4 -0.00117 0.03026 -0.00568 0.42300 R5 -0.00014 0.00585 -0.00115 0.00211 0.46912 R6 0.00055 0.00944 0.00068 0.00337 0.00069 A1 0.00021 -0.03471 0.00427 -0.01183 -0.00296 A2 0.00080 -0.04360 0.00607 -0.01352 -0.00319 A3 -0.00153 0.06429 -0.01097 0.01969 0.00403 A4 -0.00236 0.14303 -0.02259 0.05179 0.01036 A5 0.00022 0.00136 0.00038 0.00160 0.00012 A6 -0.00037 -0.01799 0.00134 -0.00852 -0.00160 A7 0.00006 0.01592 -0.00133 0.00630 0.00128 D1 -0.00004 0.00178 0.00033 0.00153 -0.00055 D2 -0.00049 -0.00636 -0.00067 0.00374 -0.00051 D3 -0.00099 -0.00381 -0.00221 -0.00223 -0.00038 D4 -0.00019 -0.00177 -0.00206 0.00319 -0.00073 D5 -0.00028 0.00652 -0.00047 -0.00439 -0.00022 D6 0.00052 0.00856 -0.00032 0.00103 -0.00057 R6 A1 A2 A3 A4 R6 0.42897 A1 -0.00281 0.17420 A2 -0.00439 0.01626 0.17882 A3 0.00939 -0.02722 -0.03194 0.29265 A4 0.01496 -0.06042 -0.07375 0.10584 0.49824 A5 -0.00046 -0.00069 -0.00157 0.00226 0.00326 A6 -0.00058 0.00754 0.01043 -0.01687 -0.03309 A7 0.00088 -0.00685 -0.00845 0.01284 0.02794 D1 -0.00034 0.00034 -0.00217 0.00254 0.00341 D2 -0.00414 0.00535 0.00049 0.00109 -0.00083 D3 0.00040 0.00245 0.00339 -0.00533 -0.00570 D4 0.00025 0.00318 -0.00120 0.00268 0.00031 D5 0.00426 -0.00304 0.00027 -0.00194 0.00114 D6 0.00411 -0.00230 -0.00432 0.00608 0.00715 A5 A6 A7 D1 D2 A5 0.15961 A6 0.00058 0.16234 A7 -0.00019 -0.00277 0.16237 D1 -0.00007 0.00133 -0.00056 0.03984 D2 -0.00004 0.00372 -0.00121 0.00855 0.05021 D3 0.00126 -0.00140 0.00067 0.00338 0.00706 D4 0.00056 0.00147 0.00076 0.00995 0.00904 D5 0.00120 -0.00380 0.00146 0.00117 -0.00341 D6 0.00050 -0.00094 0.00155 0.00774 -0.00143 D3 D4 D5 D6 D3 0.02678 D4 0.00063 0.02843 D5 -0.00619 0.00085 0.02892 D6 -0.00383 0.00014 0.00745 0.03993 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02085 0.03432 0.05451 0.15733 0.15937 Eigenvalues --- 0.16026 0.22630 0.35619 0.40058 0.42732 Eigenvalues --- 0.46760 0.51288 0.64005 0.928681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56594375D-06 EMin= 2.08525504D-02 Quartic linear search produced a step of -0.01820. Iteration 1 RMS(Cart)= 0.00131800 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 -0.00000 -0.00001 -0.00003 -0.00004 2.04774 R2 2.40583 0.00009 -0.00001 0.00022 0.00021 2.40604 R3 2.48230 0.00017 -0.00003 0.00025 0.00023 2.48253 R4 2.69935 -0.00028 -0.00003 -0.00068 -0.00071 2.69864 R5 1.89868 0.00007 0.00000 0.00016 0.00016 1.89884 R6 1.94365 -0.00004 0.00003 -0.00006 -0.00003 1.94362 A1 2.04192 -0.00041 0.00003 -0.00046 -0.00042 2.04149 A2 2.13486 0.00135 0.00006 0.00104 0.00110 2.13597 A3 2.08812 0.00018 -0.00002 -0.00054 -0.00056 2.08756 A4 1.95610 -0.00009 -0.00003 -0.00002 -0.00005 1.95605 A5 2.14605 0.00003 0.00004 0.00011 0.00015 2.14620 A6 1.93813 -0.00004 -0.00009 -0.00058 -0.00067 1.93747 A7 2.19519 -0.00000 0.00009 -0.00010 -0.00001 2.19517 D1 2.82743 0.01284 0.00000 0.00000 0.00000 2.82743 D2 -0.11464 0.00664 -0.00046 -0.00030 -0.00077 -0.11540 D3 0.14571 -0.00326 -0.00070 -0.00461 -0.00531 0.14040 D4 -2.90704 -0.00315 -0.00137 0.00202 0.00065 -2.90639 D5 3.07677 0.00306 -0.00022 -0.00448 -0.00469 3.07207 D6 0.02402 0.00318 -0.00088 0.00215 0.00126 0.02528 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003340 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-8.569716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003297 0.095204 0.011961 2 6 0 0.000952 -0.076489 1.081880 3 8 0 1.135015 -0.086506 1.660576 4 8 0 1.018630 0.093271 3.072483 5 7 0 -1.095963 -0.043872 1.804037 6 1 0 -2.014007 0.023987 1.401218 7 1 0 -0.875518 -0.005596 2.807923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083616 0.000000 3 O 2.011642 1.273220 0.000000 4 O 3.226629 2.242095 1.428057 0.000000 5 N 2.103521 1.313696 2.235992 2.469669 0.000000 6 H 2.445008 2.042580 3.161616 3.463354 1.004825 7 H 2.930586 1.937124 2.316289 1.915088 1.028517 6 7 6 H 0.000000 7 H 1.809932 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): 18.7618822 7.9257708 5.5872774 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0429164076 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= 5.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000196 -0.000577 -0.000095 Rot= 1.000000 0.000022 0.000043 -0.000315 Ang= 0.04 deg. 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) = -245.065775837 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0033 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 1 0.000793503 -0.010595649 -0.001693170 2 6 -0.001392748 0.011509812 0.002665149 3 8 0.001134993 0.006922287 -0.001804323 4 8 -0.000515072 -0.007752686 0.000821858 5 7 -0.000044944 -0.000208255 -0.000034982 6 1 0.000006259 0.000076190 0.000005569 7 1 0.000018009 0.000048300 0.000039899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011509812 RMS 0.004202302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012857689 RMS 0.003640048 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-06 DEPred=-8.57D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 6.5942D-01 2.2373D-02 Trust test= 1.53D+00 RLast= 7.46D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35629 R2 -0.00060 0.83289 R3 0.00161 -0.02462 0.65065 R4 -0.00311 0.04942 -0.00750 0.40840 R5 0.00068 0.00010 0.00601 -0.00108 0.47331 R6 -0.00029 0.01343 -0.01145 0.01379 -0.00572 A1 -0.00007 -0.03170 0.00465 -0.01490 -0.00313 A2 0.00255 -0.05710 0.01767 -0.01505 0.00411 A3 -0.00298 0.07489 -0.02218 0.02330 -0.00273 A4 -0.00397 0.15163 -0.04318 0.06787 -0.00075 A5 0.00048 0.00033 0.00450 -0.00223 0.00226 A6 -0.00069 -0.01392 0.00318 -0.01417 -0.00119 A7 -0.00001 0.01738 0.00064 0.00277 0.00207 D1 -0.00022 0.00305 -0.00107 0.00202 -0.00139 D2 -0.00090 -0.00221 -0.00100 0.00050 -0.00117 D3 -0.00147 0.00330 0.00339 -0.01484 0.00151 D4 -0.00035 -0.00145 -0.00551 0.00686 -0.00246 D5 -0.00081 0.01196 -0.00040 -0.00921 -0.00083 D6 0.00032 0.00721 -0.00929 0.01249 -0.00480 R6 A1 A2 A3 A4 R6 0.43697 A1 -0.00151 0.17360 A2 -0.01685 0.01672 0.19056 A3 0.02022 -0.02723 -0.04333 0.30340 A4 0.02946 -0.05854 -0.09488 0.12442 0.52424 A5 -0.00302 -0.00119 0.00268 -0.00139 -0.00143 A6 0.00052 0.00652 0.01240 -0.01801 -0.03178 A7 0.00062 -0.00743 -0.00639 0.01131 0.02716 D1 0.00098 0.00034 -0.00359 0.00387 0.00569 D2 -0.00192 0.00468 0.00023 0.00181 0.00259 D3 0.00115 0.00027 0.00930 -0.00937 -0.00568 D4 0.00212 0.00370 -0.00476 0.00568 0.00383 D5 0.00693 -0.00401 0.00044 -0.00142 0.00514 D6 0.00789 -0.00058 -0.01362 0.01363 0.01465 A5 A6 A7 D1 D2 A5 0.16042 A6 0.00010 0.16071 A7 -0.00017 -0.00361 0.16202 D1 -0.00052 0.00120 -0.00074 0.04000 D2 -0.00086 0.00249 -0.00198 0.00865 0.04949 D3 0.00078 -0.00471 -0.00090 0.00291 0.00432 D4 -0.00002 0.00203 0.00084 0.01031 0.00983 D5 0.00020 -0.00552 0.00043 0.00124 -0.00448 D6 -0.00060 0.00122 0.00217 0.00865 0.00104 D3 D4 D5 D6 D3 0.02030 D4 0.00140 0.02881 D5 -0.00993 0.00183 0.02737 D6 -0.00033 0.00074 0.01063 0.04021 ITU= 1 1 0 Eigenvalues --- 0.00873 0.03558 0.05249 0.15860 0.16022 Eigenvalues --- 0.16355 0.22597 0.35614 0.38501 0.42801 Eigenvalues --- 0.47380 0.52916 0.65216 0.960331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.97897867D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.77436 -1.77436 Iteration 1 RMS(Cart)= 0.00192387 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04774 -0.00001 -0.00007 -0.00004 -0.00011 2.04763 R2 2.40604 0.00011 0.00037 0.00000 0.00037 2.40641 R3 2.48253 0.00002 0.00040 -0.00026 0.00014 2.48266 R4 2.69864 -0.00012 -0.00126 0.00020 -0.00106 2.69758 R5 1.89884 -0.00000 0.00028 -0.00024 0.00005 1.89889 R6 1.94362 0.00004 -0.00006 0.00030 0.00024 1.94385 A1 2.04149 -0.00039 -0.00075 0.00040 -0.00036 2.04114 A2 2.13597 0.00120 0.00196 -0.00079 0.00116 2.13713 A3 2.08756 0.00031 -0.00100 0.00042 -0.00057 2.08698 A4 1.95605 0.00006 -0.00009 0.00035 0.00025 1.95630 A5 2.14620 0.00001 0.00027 -0.00026 -0.00003 2.14617 A6 1.93747 -0.00002 -0.00118 0.00027 -0.00095 1.93652 A7 2.19517 0.00000 -0.00002 -0.00016 -0.00022 2.19495 D1 2.82743 0.01286 0.00000 0.00000 0.00000 2.82743 D2 -0.11540 0.00668 -0.00136 -0.00003 -0.00139 -0.11679 D3 0.14040 -0.00323 -0.00942 0.00010 -0.00931 0.13109 D4 -2.90639 -0.00312 0.00115 0.00180 0.00295 -2.90344 D5 3.07207 0.00311 -0.00833 0.00030 -0.00803 3.06404 D6 0.02528 0.00321 0.00224 0.00200 0.00423 0.02951 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006050 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-9.049425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002839 0.094999 0.011806 2 6 0 0.000759 -0.076820 1.081647 3 8 0 1.134763 -0.085648 1.660915 4 8 0 1.017985 0.093760 3.072271 5 7 0 -1.096171 -0.047074 1.804039 6 1 0 -2.014014 0.026502 1.401701 7 1 0 -0.874671 -0.005719 2.807699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083557 0.000000 3 O 2.011550 1.273419 0.000000 4 O 3.226225 2.241970 1.427498 0.000000 5 N 2.104200 1.313769 2.235854 2.469393 0.000000 6 H 2.445675 2.042650 3.161418 3.462418 1.004850 7 H 2.930402 1.936669 2.315023 1.913646 1.028643 6 7 6 H 0.000000 7 H 1.809964 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): 18.7655111 7.9272977 5.5885457 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0536328237 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= 5.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000288 -0.000544 -0.000038 Rot= 1.000000 -0.000081 0.000035 -0.000576 Ang= -0.07 deg. 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) = -245.065776885 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0033 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 1 0.000743883 -0.010560799 -0.001701604 2 6 -0.001299766 0.011403233 0.002825084 3 8 0.001058334 0.006927483 -0.002074649 4 8 -0.000522365 -0.007745067 0.001029387 5 7 -0.000002079 -0.000075490 -0.000130983 6 1 0.000020021 0.000019226 0.000005144 7 1 0.000001972 0.000031414 0.000047620 ------------------------------------------------------------------- Cartesian Forces: Max 0.011403233 RMS 0.004194346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012855118 RMS 0.003639800 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-06 DEPred=-9.05D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 6.5942D-01 4.0690D-02 Trust test= 1.16D+00 RLast= 1.36D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35638 R2 -0.00075 0.83109 R3 0.00148 -0.01949 0.66222 R4 -0.00224 0.04184 -0.02224 0.43261 R5 0.00064 0.00247 0.00927 -0.00508 0.47393 R6 -0.00031 0.00950 -0.01712 0.02053 -0.00713 A1 0.00003 -0.03281 0.00159 -0.01027 -0.00415 A2 0.00202 -0.04969 0.02836 -0.03160 0.00653 A3 -0.00252 0.06784 -0.03087 0.03721 -0.00463 A4 -0.00368 0.14394 -0.04849 0.07600 -0.00104 A5 0.00037 0.00242 0.00677 -0.00582 0.00274 A6 -0.00051 -0.01437 0.00316 -0.01301 -0.00098 A7 -0.00017 0.01903 0.00065 0.00140 0.00182 D1 0.00006 0.00131 0.00130 0.00107 -0.00006 D2 -0.00049 -0.00389 0.00141 0.00001 0.00041 D3 -0.00123 0.00377 0.00361 -0.01377 0.00178 D4 0.00010 -0.00462 -0.00177 0.00549 -0.00033 D5 -0.00071 0.01165 -0.00156 -0.00748 -0.00097 D6 0.00063 0.00326 -0.00694 0.01178 -0.00308 R6 A1 A2 A3 A4 R6 0.43908 A1 -0.00006 0.17439 A2 -0.02112 0.01328 0.20097 A3 0.02312 -0.02443 -0.05164 0.30961 A4 0.03019 -0.05646 -0.09801 0.12602 0.52098 A5 -0.00364 -0.00191 0.00471 -0.00278 -0.00154 A6 0.00054 0.00682 0.01193 -0.01736 -0.03179 A7 0.00135 -0.00765 -0.00630 0.01157 0.02844 D1 -0.00113 0.00027 -0.00132 0.00177 0.00226 D2 -0.00366 0.00490 0.00227 0.00041 -0.00063 D3 0.00158 0.00063 0.00856 -0.00802 -0.00476 D4 -0.00143 0.00358 -0.00107 0.00212 -0.00201 D5 0.00789 -0.00346 -0.00082 0.00007 0.00599 D6 0.00489 -0.00051 -0.01045 0.01021 0.00874 A5 A6 A7 D1 D2 A5 0.16069 A6 -0.00010 0.16074 A7 -0.00036 -0.00394 0.16182 D1 0.00017 0.00141 -0.00053 0.03989 D2 -0.00047 0.00243 -0.00220 0.00866 0.04888 D3 0.00028 -0.00484 -0.00174 0.00363 0.00424 D4 0.00117 0.00245 0.00132 0.01000 0.00988 D5 -0.00029 -0.00579 0.00006 0.00110 -0.00530 D6 0.00060 0.00150 0.00311 0.00747 0.00033 D3 D4 D5 D6 D3 0.01951 D4 0.00280 0.02803 D5 -0.01072 0.00177 0.02688 D6 0.00107 -0.00151 0.01086 0.03679 ITU= 1 1 1 0 Eigenvalues --- 0.00670 0.03349 0.05292 0.15850 0.16028 Eigenvalues --- 0.16985 0.23030 0.35630 0.39482 0.42841 Eigenvalues --- 0.47415 0.54309 0.67384 0.953041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.51378140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58533 -1.05554 0.47021 Iteration 1 RMS(Cart)= 0.00061103 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 0.00000 -0.00005 0.00004 -0.00000 2.04762 R2 2.40641 0.00001 0.00012 -0.00010 0.00002 2.40643 R3 2.48266 -0.00006 -0.00002 -0.00004 -0.00006 2.48260 R4 2.69758 0.00009 -0.00028 0.00030 0.00002 2.69760 R5 1.89889 -0.00002 -0.00005 0.00003 -0.00002 1.89887 R6 1.94385 0.00005 0.00016 -0.00000 0.00015 1.94401 A1 2.04114 -0.00036 -0.00001 0.00013 0.00012 2.04126 A2 2.13713 0.00108 0.00016 -0.00031 -0.00015 2.13698 A3 2.08698 0.00038 -0.00007 0.00018 0.00011 2.08710 A4 1.95630 0.00007 0.00017 -0.00009 0.00008 1.95638 A5 2.14617 -0.00001 -0.00009 -0.00004 -0.00013 2.14604 A6 1.93652 0.00001 -0.00024 0.00010 -0.00014 1.93638 A7 2.19495 -0.00000 -0.00012 -0.00007 -0.00019 2.19476 D1 2.82743 0.01286 0.00000 0.00000 -0.00000 2.82743 D2 -0.11679 0.00672 -0.00045 -0.00000 -0.00046 -0.11726 D3 0.13109 -0.00317 -0.00295 -0.00010 -0.00305 0.12804 D4 -2.90344 -0.00313 0.00142 -0.00007 0.00136 -2.90207 D5 3.06404 0.00314 -0.00249 -0.00003 -0.00253 3.06152 D6 0.02951 0.00318 0.00188 0.00001 0.00189 0.03140 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-8.159653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003052 0.095028 0.011876 2 6 0 0.000766 -0.076918 1.081694 3 8 0 1.134796 -0.085393 1.660942 4 8 0 1.018089 0.093783 3.072342 5 7 0 -1.096222 -0.048211 1.803981 6 1 0 -2.013880 0.027166 1.401586 7 1 0 -0.874685 -0.005456 2.807657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083555 0.000000 3 O 2.011634 1.273430 0.000000 4 O 3.226326 2.242044 1.427506 0.000000 5 N 2.104086 1.313737 2.235908 2.469658 0.000000 6 H 2.445266 2.042539 3.161344 3.462471 1.004839 7 H 2.930227 1.936613 2.315029 1.913766 1.028723 6 7 6 H 0.000000 7 H 1.809935 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): 18.7673754 7.9260645 5.5881533 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0515347068 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= 5.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000004 -0.000059 0.000041 Rot= 1.000000 -0.000056 -0.000003 -0.000190 Ang= -0.02 deg. 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) = -245.065777021 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0033 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 1 0.000771153 -0.010555959 -0.001704395 2 6 -0.001271204 0.011369170 0.002800435 3 8 0.001038109 0.006935036 -0.002095289 4 8 -0.000542218 -0.007740324 0.001021959 5 7 0.000009162 -0.000021439 -0.000026666 6 1 0.000005074 0.000009172 0.000001319 7 1 -0.000010077 0.000004343 0.000002638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011369170 RMS 0.004188757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012844946 RMS 0.003636692 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.36D-07 DEPred=-8.16D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.63D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35640 R2 -0.00199 0.85125 R3 0.00280 -0.02669 0.65205 R4 -0.00284 0.02914 0.00316 0.40703 R5 0.00107 -0.00020 0.00630 0.00294 0.47310 R6 -0.00176 0.02168 -0.01139 -0.00368 -0.00564 A1 -0.00008 -0.03505 0.00614 -0.01495 -0.00269 A2 0.00344 -0.05536 0.01442 -0.00218 0.00238 A3 -0.00422 0.07598 -0.01591 0.00319 -0.00027 A4 -0.00567 0.15994 -0.03930 0.04190 0.00134 A5 0.00057 0.00327 0.00259 -0.00010 0.00143 A6 -0.00048 -0.01604 0.00500 -0.01378 -0.00042 A7 -0.00009 0.02064 -0.00270 0.00481 0.00075 D1 -0.00027 0.00465 0.00220 -0.00415 0.00010 D2 -0.00037 -0.00352 -0.00037 0.00282 -0.00016 D3 -0.00048 -0.00163 -0.00024 -0.00077 0.00077 D4 -0.00041 0.00016 0.00026 -0.00318 0.00014 D5 -0.00052 0.01087 -0.00313 -0.00390 -0.00143 D6 -0.00046 0.01266 -0.00263 -0.00631 -0.00206 R6 A1 A2 A3 A4 R6 0.43842 A1 -0.00437 0.17354 A2 -0.01193 0.01858 0.18270 A3 0.01385 -0.03055 -0.03174 0.28803 A4 0.02804 -0.06260 -0.08402 0.11180 0.51652 A5 -0.00008 -0.00087 -0.00035 0.00293 0.00362 A6 -0.00147 0.00665 0.01386 -0.01966 -0.03443 A7 0.00451 -0.00703 -0.01017 0.01602 0.03290 D1 -0.00076 -0.00070 0.00022 0.00038 0.00266 D2 -0.00207 0.00537 -0.00001 0.00314 0.00182 D3 0.00302 0.00293 0.00286 -0.00191 -0.00221 D4 -0.00148 0.00199 0.00205 -0.00088 -0.00230 D5 0.00894 -0.00284 -0.00290 0.00242 0.00758 D6 0.00444 -0.00378 -0.00371 0.00345 0.00750 A5 A6 A7 D1 D2 A5 0.15956 A6 0.00018 0.16085 A7 -0.00113 -0.00384 0.16137 D1 0.00091 0.00104 0.00013 0.04024 D2 -0.00096 0.00268 -0.00258 0.00912 0.04868 D3 -0.00168 -0.00379 -0.00342 0.00368 0.00319 D4 0.00246 0.00185 0.00242 0.01039 0.01063 D5 -0.00087 -0.00552 -0.00040 0.00127 -0.00564 D6 0.00326 0.00012 0.00545 0.00798 0.00180 D3 D4 D5 D6 D3 0.01794 D4 0.00319 0.02840 D5 -0.01153 0.00211 0.02657 D6 0.00223 -0.00119 0.01170 0.03678 ITU= 0 1 1 1 0 Eigenvalues --- 0.00558 0.03458 0.05213 0.15278 0.15956 Eigenvalues --- 0.16091 0.22206 0.35614 0.39534 0.43458 Eigenvalues --- 0.47392 0.50514 0.65111 0.967051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.09646921D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.45534 -0.45534 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029773 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 0.00001 -0.00000 0.00002 0.00002 2.04764 R2 2.40643 -0.00004 0.00001 -0.00008 -0.00007 2.40637 R3 2.48260 -0.00002 -0.00003 0.00000 -0.00003 2.48258 R4 2.69760 0.00008 0.00001 0.00021 0.00022 2.69781 R5 1.89887 -0.00000 -0.00001 0.00000 -0.00001 1.89886 R6 1.94401 0.00000 0.00007 -0.00004 0.00003 1.94403 A1 2.04126 -0.00036 0.00006 0.00005 0.00010 2.04136 A2 2.13698 0.00113 -0.00007 -0.00009 -0.00016 2.13682 A3 2.08710 0.00033 0.00005 0.00006 0.00011 2.08721 A4 1.95638 0.00001 0.00004 -0.00004 -0.00001 1.95637 A5 2.14604 -0.00001 -0.00006 -0.00004 -0.00010 2.14594 A6 1.93638 0.00001 -0.00006 0.00009 0.00002 1.93641 A7 2.19476 -0.00001 -0.00009 -0.00004 -0.00014 2.19462 D1 2.82743 0.01284 -0.00000 0.00000 -0.00000 2.82743 D2 -0.11726 0.00671 -0.00021 -0.00004 -0.00026 -0.11752 D3 0.12804 -0.00316 -0.00139 -0.00010 -0.00149 0.12655 D4 -2.90207 -0.00315 0.00062 -0.00017 0.00045 -2.90162 D5 3.06152 0.00314 -0.00115 -0.00003 -0.00118 3.06034 D6 0.03140 0.00315 0.00086 -0.00010 0.00076 0.03216 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.435005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2734 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3137 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4275 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0048 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0287 -DE/DX = 0.0 ! ! A1 A(1,2,3) 116.9556 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 122.4399 -DE/DX = 0.0011 ! ! A3 A(3,2,5) 119.5817 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 112.0922 -DE/DX = 0.0 ! ! A5 A(2,5,6) 122.9589 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.9465 -DE/DX = 0.0 ! ! A7 A(6,5,7) 125.7505 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0 -DE/DX = 0.0128 ! ! D2 D(5,2,3,4) -6.7184 -DE/DX = 0.0067 ! ! D3 D(1,2,5,6) 7.3363 -DE/DX = -0.0032 ! ! D4 D(1,2,5,7) -166.2766 -DE/DX = -0.0031 ! ! D5 D(3,2,5,6) 175.412 -DE/DX = 0.0031 ! ! D6 D(3,2,5,7) 1.7992 -DE/DX = 0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03229653 RMS(Int)= 0.02110266 Iteration 2 RMS(Cart)= 0.00095837 RMS(Int)= 0.02107317 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.02107316 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.02107316 Iteration 1 RMS(Cart)= 0.01098526 RMS(Int)= 0.00716915 Iteration 2 RMS(Cart)= 0.00373534 RMS(Int)= 0.00792985 Iteration 3 RMS(Cart)= 0.00126704 RMS(Int)= 0.00848736 Iteration 4 RMS(Cart)= 0.00042945 RMS(Int)= 0.00870303 Iteration 5 RMS(Cart)= 0.00014552 RMS(Int)= 0.00877887 Iteration 6 RMS(Cart)= 0.00004931 RMS(Int)= 0.00880487 Iteration 7 RMS(Cart)= 0.00001671 RMS(Int)= 0.00881372 Iteration 8 RMS(Cart)= 0.00000566 RMS(Int)= 0.00881672 Iteration 9 RMS(Cart)= 0.00000192 RMS(Int)= 0.00881774 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00881808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005460 0.127805 0.023856 2 6 0 0.001332 -0.109211 1.081277 3 8 0 1.131577 -0.132089 1.667426 4 8 0 1.020097 0.162531 3.060141 5 7 0 -1.096200 -0.059456 1.801583 6 1 0 -2.009098 0.061093 1.399226 7 1 0 -0.876437 -0.050673 2.806570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083680 0.000000 3 O 2.015371 1.273400 0.000000 4 O 3.204996 2.242238 1.427895 0.000000 5 N 2.094062 1.313734 2.232995 2.472238 0.000000 6 H 2.431185 2.042530 3.158020 3.456148 1.004891 7 H 2.921293 1.936632 2.310064 1.925252 1.028772 6 7 6 H 0.000000 7 H 1.809981 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): 18.7807175 7.9059984 5.6031019 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0581031369 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-5066/635194/Gau-192569.chk" B after Tr= -0.000365 -0.150231 -0.001856 Rot= 0.999789 0.020406 0.000016 0.002138 Ang= 2.35 deg. 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) = -245.061796843 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0032 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 1 0.001622000 -0.014456937 -0.003601020 2 6 -0.003118845 0.015259107 0.004626086 3 8 0.003586265 0.010683437 -0.005443982 4 8 -0.000950165 -0.012247550 0.003860056 5 7 -0.000109966 -0.000801865 0.000658012 6 1 -0.000117410 -0.000673634 0.000306576 7 1 -0.000911878 0.002237442 -0.000405728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015259107 RMS 0.006243704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020475933 RMS 0.005887082 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35640 R2 -0.00199 0.85125 R3 0.00280 -0.02669 0.65205 R4 -0.00284 0.02914 0.00316 0.40703 R5 0.00107 -0.00020 0.00630 0.00294 0.47310 R6 -0.00176 0.02168 -0.01139 -0.00368 -0.00564 A1 -0.00008 -0.03505 0.00614 -0.01495 -0.00269 A2 0.00344 -0.05536 0.01442 -0.00218 0.00238 A3 -0.00422 0.07598 -0.01591 0.00319 -0.00027 A4 -0.00567 0.15994 -0.03930 0.04190 0.00134 A5 0.00057 0.00327 0.00259 -0.00010 0.00143 A6 -0.00048 -0.01604 0.00500 -0.01378 -0.00042 A7 -0.00009 0.02064 -0.00270 0.00481 0.00075 D1 -0.00027 0.00465 0.00220 -0.00415 0.00010 D2 -0.00037 -0.00352 -0.00037 0.00282 -0.00016 D3 -0.00048 -0.00163 -0.00024 -0.00077 0.00077 D4 -0.00041 0.00016 0.00026 -0.00318 0.00014 D5 -0.00052 0.01087 -0.00313 -0.00390 -0.00143 D6 -0.00046 0.01266 -0.00263 -0.00631 -0.00206 R6 A1 A2 A3 A4 R6 0.43842 A1 -0.00437 0.17354 A2 -0.01193 0.01858 0.18270 A3 0.01385 -0.03055 -0.03174 0.28803 A4 0.02804 -0.06260 -0.08402 0.11180 0.51652 A5 -0.00008 -0.00087 -0.00035 0.00293 0.00362 A6 -0.00147 0.00665 0.01386 -0.01966 -0.03443 A7 0.00451 -0.00703 -0.01017 0.01602 0.03290 D1 -0.00076 -0.00070 0.00022 0.00038 0.00266 D2 -0.00207 0.00537 -0.00001 0.00314 0.00182 D3 0.00302 0.00293 0.00286 -0.00191 -0.00221 D4 -0.00148 0.00199 0.00205 -0.00088 -0.00230 D5 0.00894 -0.00284 -0.00290 0.00242 0.00758 D6 0.00444 -0.00378 -0.00371 0.00345 0.00750 A5 A6 A7 D1 D2 A5 0.15956 A6 0.00018 0.16085 A7 -0.00113 -0.00384 0.16137 D1 0.00091 0.00104 0.00013 0.04024 D2 -0.00096 0.00268 -0.00258 0.00912 0.04868 D3 -0.00168 -0.00379 -0.00342 0.00368 0.00319 D4 0.00246 0.00185 0.00242 0.01039 0.01063 D5 -0.00087 -0.00552 -0.00040 0.00127 -0.00564 D6 0.00326 0.00012 0.00545 0.00798 0.00180 D3 D4 D5 D6 D3 0.01794 D4 0.00319 0.02840 D5 -0.01153 0.00211 0.02657 D6 0.00223 -0.00119 0.01170 0.03678 ITU= 0 Eigenvalues --- 0.00558 0.03457 0.05241 0.15229 0.15912 Eigenvalues --- 0.16061 0.22237 0.35614 0.39535 0.43458 Eigenvalues --- 0.47392 0.50514 0.65112 0.967021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13198667D-04 EMin= 5.57889020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02224684 RMS(Int)= 0.00056693 Iteration 2 RMS(Cart)= 0.00050085 RMS(Int)= 0.00014149 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014149 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 0.00034 0.00000 0.00128 0.00128 2.04914 R2 2.40638 0.00164 0.00000 0.00047 0.00047 2.40685 R3 2.48260 0.00129 0.00000 0.00240 0.00240 2.48500 R4 2.69833 0.00131 0.00000 0.00435 0.00435 2.70268 R5 1.89897 -0.00010 0.00000 -0.00007 -0.00007 1.89890 R6 1.94410 -0.00057 0.00000 -0.00190 -0.00190 1.94220 A1 2.04726 -0.00110 0.00000 -0.00186 -0.00190 2.04536 A2 2.11939 0.00148 0.00000 -0.00468 -0.00472 2.11467 A3 2.08267 0.00185 0.00000 0.00248 0.00244 2.08511 A4 1.95623 0.00192 0.00000 0.00254 0.00254 1.95876 A5 2.14594 -0.00018 0.00000 -0.00313 -0.00348 2.14247 A6 1.93636 0.00088 0.00000 0.00635 0.00600 1.94236 A7 2.19467 -0.00085 0.00000 -0.00841 -0.00877 2.18590 D1 2.67035 0.02048 0.00000 0.00000 -0.00000 2.67035 D2 -0.19871 0.01150 0.00000 0.01671 0.01672 -0.18200 D3 0.16468 -0.00390 0.00000 0.01962 0.01964 0.18432 D4 -2.86350 -0.00251 0.00000 0.06724 0.06721 -2.79629 D5 3.02215 0.00504 0.00000 0.00272 0.00275 3.02490 D6 -0.00603 0.00643 0.00000 0.05034 0.05032 0.04429 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.072174 0.001800 NO RMS Displacement 0.022278 0.001200 NO Predicted change in Energy=-1.578846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008540 0.140343 0.026603 2 6 0 0.002185 -0.113072 1.080879 3 8 0 1.134324 -0.129008 1.664135 4 8 0 1.025622 0.142796 3.064053 5 7 0 -1.096554 -0.070612 1.802133 6 1 0 -2.009041 0.042032 1.396660 7 1 0 -0.882187 -0.012480 2.805615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084358 0.000000 3 O 2.014994 1.273649 0.000000 4 O 3.208676 2.246302 1.430197 0.000000 5 N 2.093033 1.315005 2.235905 2.478228 0.000000 6 H 2.426670 2.041765 3.159358 3.464034 1.004853 7 H 2.917108 1.940862 2.320101 1.931486 1.027768 6 7 6 H 0.000000 7 H 1.804972 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): 18.7653226 7.8764375 5.5828933 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.9146020803 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= 5.14D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000062 0.016681 0.001166 Rot= 0.999991 -0.004081 -0.000484 -0.001033 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.061957162 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0033 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 1 0.001887527 -0.015333492 -0.003677354 2 6 -0.003054961 0.016435883 0.005561169 3 8 0.002598748 0.010317473 -0.003912935 4 8 -0.001243480 -0.011459356 0.001656271 5 7 -0.000003694 -0.000032383 0.000464110 6 1 -0.000089636 -0.000005022 0.000005491 7 1 -0.000094504 0.000076897 -0.000096751 ------------------------------------------------------------------- Cartesian Forces: Max 0.016435883 RMS 0.006275307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019241679 RMS 0.005428314 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.58D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 6.5942D-01 2.6690D-01 Trust test= 1.02D+00 RLast= 8.90D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35647 R2 -0.00203 0.84958 R3 0.00251 -0.02903 0.64955 R4 -0.00214 0.03070 0.00312 0.41183 R5 0.00096 -0.00052 0.00617 0.00233 0.47317 R6 -0.00169 0.02248 -0.01043 -0.00396 -0.00556 A1 0.00020 -0.03348 0.00754 -0.01419 -0.00271 A2 0.00301 -0.05613 0.01470 -0.00528 0.00279 A3 -0.00378 0.07677 -0.01622 0.00645 -0.00070 A4 -0.00535 0.15940 -0.04116 0.04548 0.00079 A5 0.00061 0.00365 0.00303 -0.00015 0.00146 A6 -0.00040 -0.01645 0.00410 -0.01248 -0.00064 A7 -0.00003 0.02174 -0.00129 0.00414 0.00091 D1 -0.00023 0.00355 0.00046 -0.00257 -0.00019 D2 -0.00028 -0.00478 -0.00252 0.00507 -0.00056 D3 -0.00043 -0.00209 -0.00106 0.00015 0.00061 D4 -0.00025 -0.00112 -0.00216 -0.00024 -0.00037 D5 -0.00047 0.01063 -0.00364 -0.00317 -0.00155 D6 -0.00029 0.01161 -0.00474 -0.00356 -0.00252 R6 A1 A2 A3 A4 R6 0.43807 A1 -0.00496 0.17287 A2 -0.01185 0.01793 0.18469 A3 0.01377 -0.02987 -0.03383 0.29022 A4 0.02853 -0.06100 -0.08615 0.11402 0.51786 A5 -0.00024 -0.00113 -0.00036 0.00294 0.00389 A6 -0.00120 0.00736 0.01311 -0.01888 -0.03411 A7 0.00401 -0.00793 -0.00989 0.01573 0.03342 D1 -0.00019 0.00053 -0.00062 0.00127 0.00258 D2 -0.00138 0.00693 -0.00124 0.00443 0.00194 D3 0.00328 0.00354 0.00235 -0.00138 -0.00213 D4 -0.00073 0.00380 0.00040 0.00085 -0.00185 D5 0.00909 -0.00243 -0.00332 0.00286 0.00775 D6 0.00508 -0.00217 -0.00527 0.00509 0.00802 A5 A6 A7 D1 D2 A5 0.15948 A6 0.00032 0.16088 A7 -0.00136 -0.00353 0.16067 D1 0.00119 0.00085 0.00088 0.03957 D2 -0.00062 0.00253 -0.00169 0.00838 0.04791 D3 -0.00155 -0.00384 -0.00309 0.00341 0.00292 D4 0.00284 0.00179 0.00336 0.00971 0.00996 D5 -0.00079 -0.00551 -0.00022 0.00116 -0.00574 D6 0.00359 0.00012 0.00624 0.00745 0.00131 D3 D4 D5 D6 D3 0.01785 D4 0.00297 0.02790 D5 -0.01156 0.00207 0.02657 D6 0.00207 -0.00151 0.01169 0.03662 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.03362 0.05171 0.15466 0.15863 Eigenvalues --- 0.16016 0.22284 0.35627 0.39657 0.43538 Eigenvalues --- 0.47395 0.50836 0.64797 0.968121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78189497D-06 EMin= 5.68084000D-03 Quartic linear search produced a step of 0.03072. Iteration 1 RMS(Cart)= 0.00107885 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 -0.00003 0.00004 -0.00014 -0.00010 2.04904 R2 2.40685 0.00019 0.00001 0.00037 0.00039 2.40723 R3 2.48500 0.00036 0.00007 0.00050 0.00058 2.48557 R4 2.70268 -0.00046 0.00013 -0.00132 -0.00118 2.70150 R5 1.89890 0.00008 -0.00000 0.00016 0.00016 1.89905 R6 1.94220 -0.00011 -0.00006 -0.00017 -0.00023 1.94197 A1 2.04536 -0.00085 -0.00006 -0.00103 -0.00109 2.04427 A2 2.11467 0.00273 -0.00014 0.00153 0.00139 2.11606 A3 2.08511 0.00053 0.00007 -0.00080 -0.00073 2.08438 A4 1.95876 -0.00008 0.00008 0.00011 0.00019 1.95895 A5 2.14247 0.00000 -0.00011 0.00009 -0.00003 2.14243 A6 1.94236 0.00007 0.00018 0.00004 0.00021 1.94257 A7 2.18590 -0.00008 -0.00027 -0.00019 -0.00047 2.18543 D1 2.67035 0.01924 -0.00000 0.00000 0.00000 2.67035 D2 -0.18200 0.00987 0.00051 0.00086 0.00137 -0.18063 D3 0.18432 -0.00455 0.00060 0.00075 0.00135 0.18567 D4 -2.79629 -0.00450 0.00206 0.00119 0.00325 -2.79304 D5 3.02490 0.00458 0.00008 -0.00060 -0.00052 3.02438 D6 0.04429 0.00463 0.00155 -0.00016 0.00139 0.04568 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.002686 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.049119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007503 0.140823 0.026467 2 6 0 0.002029 -0.113446 1.080497 3 8 0 1.134209 -0.128596 1.664140 4 8 0 1.025156 0.141950 3.063634 5 7 0 -1.096637 -0.071089 1.802421 6 1 0 -2.009388 0.041416 1.397299 7 1 0 -0.882054 -0.011059 2.805620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084308 0.000000 3 O 2.014464 1.273852 0.000000 4 O 3.207923 2.246074 1.429570 0.000000 5 N 2.094072 1.315309 2.235868 2.477509 0.000000 6 H 2.428293 2.042093 3.159479 3.463414 1.004935 7 H 2.917465 1.941169 2.319937 1.930656 1.027646 6 7 6 H 0.000000 7 H 1.804717 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): 18.7634517 7.8797602 5.5842030 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.9235746261 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= 5.14D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000460 0.000657 -0.000150 Rot= 1.000000 -0.000164 -0.000019 -0.000083 Ang= -0.02 deg. 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) = -245.061958545 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0033 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 1 0.001749197 -0.015363492 -0.003703421 2 6 -0.003028493 0.016517763 0.005906823 3 8 0.002494253 0.010247412 -0.004059724 4 8 -0.001193432 -0.011396051 0.001808123 5 7 0.000005594 -0.000016348 0.000066922 6 1 -0.000014083 -0.000001296 0.000005553 7 1 -0.000013036 0.000012011 -0.000024276 ------------------------------------------------------------------- Cartesian Forces: Max 0.016517763 RMS 0.006294337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019190996 RMS 0.005412996 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-06 DEPred=-1.05D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-03 DXNew= 6.5942D-01 1.4194D-02 Trust test= 1.32D+00 RLast= 4.73D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35621 R2 -0.00003 0.83428 R3 0.00531 -0.05048 0.65811 R4 -0.00672 0.06584 0.04686 0.33202 R5 0.00156 -0.00510 0.00778 0.01168 0.47347 R6 -0.00260 0.02943 -0.01032 -0.01855 -0.00548 A1 -0.00082 -0.02566 0.01159 -0.03116 -0.00181 A2 0.00495 -0.07104 0.01487 0.02590 0.00271 A3 -0.00531 0.08852 -0.01591 -0.01817 -0.00055 A4 -0.00566 0.16181 -0.05504 0.04244 -0.00208 A5 0.00075 0.00263 0.00018 0.00239 0.00086 A6 0.00017 -0.02079 0.00609 -0.00367 -0.00026 A7 -0.00059 0.02602 -0.00356 -0.00453 0.00048 D1 0.00028 -0.00032 0.00167 0.00540 0.00003 D2 0.00050 -0.01073 -0.00318 0.01766 -0.00074 D3 -0.00011 -0.00457 0.00214 0.00488 0.00125 D4 0.00053 -0.00710 0.00201 0.01174 0.00045 D5 -0.00053 0.01103 -0.00598 -0.00367 -0.00203 D6 0.00012 0.00850 -0.00611 0.00318 -0.00283 R6 A1 A2 A3 A4 R6 0.43732 A1 -0.00678 0.17011 A2 -0.01033 0.02178 0.18166 A3 0.01246 -0.03298 -0.03121 0.28799 A4 0.03174 -0.05914 -0.09322 0.11941 0.52520 A5 0.00058 -0.00035 -0.00212 0.00431 0.00468 A6 -0.00124 0.00813 0.01328 -0.01892 -0.03703 A7 0.00413 -0.00864 -0.01022 0.01590 0.03644 D1 -0.00009 0.00132 -0.00078 0.00147 0.00023 D2 -0.00059 0.00860 -0.00286 0.00579 -0.00055 D3 0.00274 0.00361 0.00357 -0.00227 -0.00471 D4 -0.00115 0.00462 0.00140 0.00020 -0.00651 D5 0.00963 -0.00212 -0.00451 0.00377 0.00899 D6 0.00575 -0.00111 -0.00668 0.00624 0.00719 A5 A6 A7 D1 D2 A5 0.15947 A6 -0.00026 0.16134 A7 -0.00077 -0.00404 0.16125 D1 0.00069 0.00114 0.00054 0.03974 D2 -0.00130 0.00245 -0.00167 0.00820 0.04713 D3 -0.00196 -0.00314 -0.00383 0.00394 0.00329 D4 0.00198 0.00272 0.00234 0.01036 0.01014 D5 -0.00066 -0.00600 0.00029 0.00076 -0.00615 D6 0.00327 -0.00013 0.00646 0.00718 0.00070 D3 D4 D5 D6 D3 0.01860 D4 0.00417 0.02965 D5 -0.01199 0.00129 0.02678 D6 0.00209 -0.00174 0.01155 0.03623 ITU= 1 1 0 Eigenvalues --- 0.00568 0.03342 0.05058 0.13869 0.15658 Eigenvalues --- 0.16003 0.21325 0.32904 0.35709 0.43349 Eigenvalues --- 0.47496 0.49948 0.65744 0.980601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05935280D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38534 -0.38534 Iteration 1 RMS(Cart)= 0.00042939 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00002 -0.00004 -0.00005 -0.00009 2.04895 R2 2.40723 0.00014 0.00015 0.00017 0.00032 2.40755 R3 2.48557 0.00004 0.00022 -0.00004 0.00018 2.48576 R4 2.70150 -0.00030 -0.00046 -0.00075 -0.00121 2.70029 R5 1.89905 0.00001 0.00006 -0.00001 0.00005 1.89910 R6 1.94197 -0.00003 -0.00009 -0.00003 -0.00012 1.94185 A1 2.04427 -0.00078 -0.00042 0.00000 -0.00042 2.04385 A2 2.11606 0.00254 0.00053 0.00015 0.00068 2.11674 A3 2.08438 0.00068 -0.00028 -0.00008 -0.00036 2.08402 A4 1.95895 0.00004 0.00007 0.00022 0.00029 1.95924 A5 2.14243 0.00001 -0.00001 0.00007 0.00005 2.14249 A6 1.94257 0.00000 0.00008 -0.00011 -0.00003 1.94254 A7 2.18543 -0.00001 -0.00018 -0.00002 -0.00020 2.18522 D1 2.67035 0.01919 0.00000 0.00000 0.00000 2.67035 D2 -0.18063 0.00981 0.00053 -0.00027 0.00025 -0.18038 D3 0.18567 -0.00460 0.00052 -0.00059 -0.00006 0.18560 D4 -2.79304 -0.00459 0.00125 -0.00013 0.00113 -2.79191 D5 3.02438 0.00460 -0.00020 -0.00032 -0.00052 3.02386 D6 0.04568 0.00461 0.00053 0.00014 0.00067 0.04635 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-2.818904D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2739 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.3153 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4296 -DE/DX = -0.0003 ! ! R5 R(5,6) 1.0049 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0276 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.128 -DE/DX = -0.0008 ! ! A2 A(1,2,5) 121.2412 -DE/DX = 0.0025 ! ! A3 A(3,2,5) 119.4263 -DE/DX = 0.0007 ! ! A4 A(2,3,4) 112.2397 -DE/DX = 0.0 ! ! A5 A(2,5,6) 122.7523 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.3011 -DE/DX = 0.0 ! ! A7 A(6,5,7) 125.2159 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 153.0 -DE/DX = 0.0192 ! ! D2 D(5,2,3,4) -10.3491 -DE/DX = 0.0098 ! ! D3 D(1,2,5,6) 10.638 -DE/DX = -0.0046 ! ! D4 D(1,2,5,7) -160.0293 -DE/DX = -0.0046 ! ! D5 D(3,2,5,6) 173.2843 -DE/DX = 0.0046 ! ! D6 D(3,2,5,7) 2.617 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03207174 RMS(Int)= 0.02093614 Iteration 2 RMS(Cart)= 0.00093426 RMS(Int)= 0.02090650 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.02090650 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.02090650 Iteration 1 RMS(Cart)= 0.01071662 RMS(Int)= 0.00698930 Iteration 2 RMS(Cart)= 0.00357957 RMS(Int)= 0.00772418 Iteration 3 RMS(Cart)= 0.00119218 RMS(Int)= 0.00825285 Iteration 4 RMS(Cart)= 0.00039670 RMS(Int)= 0.00845329 Iteration 5 RMS(Cart)= 0.00013196 RMS(Int)= 0.00852241 Iteration 6 RMS(Cart)= 0.00004389 RMS(Int)= 0.00854567 Iteration 7 RMS(Cart)= 0.00001460 RMS(Int)= 0.00855343 Iteration 8 RMS(Cart)= 0.00000486 RMS(Int)= 0.00855602 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00855688 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00855716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010010 0.173380 0.043046 2 6 0 0.002620 -0.145487 1.079402 3 8 0 1.129444 -0.173890 1.673213 4 8 0 1.027131 0.208022 3.046624 5 7 0 -1.096558 -0.081853 1.799178 6 1 0 -2.003273 0.073651 1.394537 7 1 0 -0.883542 -0.053822 2.804078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084375 0.000000 3 O 2.019009 1.274029 0.000000 4 O 3.177789 2.246008 1.429189 0.000000 5 N 2.080800 1.315416 2.231462 2.479960 0.000000 6 H 2.410305 2.042288 3.154815 3.454098 1.005012 7 H 2.904819 1.941184 2.312009 1.943724 1.027612 6 7 6 H 0.000000 7 H 1.804675 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): 18.7880546 7.8582508 5.6069400 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.9582101224 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= 5.28D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000542 -0.147478 -0.004078 Rot= 0.999797 0.020009 0.000068 0.002194 Ang= 2.31 deg. 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) = -245.056559020 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0032 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 1 0.002831165 -0.018936083 -0.006390597 2 6 -0.005424940 0.020523311 0.008691231 3 8 0.005900967 0.013001473 -0.008721483 4 8 -0.001724755 -0.015028184 0.005763537 5 7 -0.000325128 -0.000964067 0.000711346 6 1 -0.000158016 -0.000589026 0.000380527 7 1 -0.001099294 0.001992575 -0.000434561 ------------------------------------------------------------------- Cartesian Forces: Max 0.020523311 RMS 0.008403495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026421206 RMS 0.007530661 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35621 R2 -0.00003 0.83428 R3 0.00531 -0.05048 0.65811 R4 -0.00672 0.06584 0.04686 0.33202 R5 0.00156 -0.00510 0.00778 0.01168 0.47347 R6 -0.00260 0.02943 -0.01032 -0.01855 -0.00548 A1 -0.00082 -0.02566 0.01159 -0.03116 -0.00181 A2 0.00495 -0.07104 0.01487 0.02590 0.00271 A3 -0.00531 0.08852 -0.01591 -0.01817 -0.00055 A4 -0.00566 0.16181 -0.05504 0.04244 -0.00208 A5 0.00075 0.00263 0.00018 0.00239 0.00086 A6 0.00017 -0.02079 0.00609 -0.00367 -0.00026 A7 -0.00059 0.02602 -0.00356 -0.00453 0.00048 D1 0.00028 -0.00032 0.00167 0.00540 0.00003 D2 0.00050 -0.01073 -0.00318 0.01766 -0.00074 D3 -0.00011 -0.00457 0.00214 0.00488 0.00125 D4 0.00053 -0.00710 0.00201 0.01174 0.00045 D5 -0.00053 0.01103 -0.00598 -0.00367 -0.00203 D6 0.00012 0.00850 -0.00611 0.00318 -0.00283 R6 A1 A2 A3 A4 R6 0.43732 A1 -0.00678 0.17011 A2 -0.01033 0.02178 0.18166 A3 0.01246 -0.03298 -0.03121 0.28799 A4 0.03174 -0.05914 -0.09322 0.11941 0.52520 A5 0.00058 -0.00035 -0.00212 0.00431 0.00468 A6 -0.00124 0.00813 0.01328 -0.01892 -0.03703 A7 0.00413 -0.00864 -0.01022 0.01590 0.03644 D1 -0.00009 0.00132 -0.00078 0.00147 0.00023 D2 -0.00059 0.00860 -0.00286 0.00579 -0.00055 D3 0.00274 0.00361 0.00357 -0.00227 -0.00471 D4 -0.00115 0.00462 0.00140 0.00020 -0.00651 D5 0.00963 -0.00212 -0.00451 0.00377 0.00899 D6 0.00575 -0.00111 -0.00668 0.00624 0.00719 A5 A6 A7 D1 D2 A5 0.15947 A6 -0.00026 0.16134 A7 -0.00077 -0.00404 0.16125 D1 0.00069 0.00114 0.00054 0.03974 D2 -0.00130 0.00245 -0.00167 0.00820 0.04713 D3 -0.00196 -0.00314 -0.00383 0.00394 0.00329 D4 0.00198 0.00272 0.00234 0.01036 0.01014 D5 -0.00066 -0.00600 0.00029 0.00076 -0.00615 D6 0.00327 -0.00013 0.00646 0.00718 0.00070 D3 D4 D5 D6 D3 0.01860 D4 0.00417 0.02965 D5 -0.01199 0.00129 0.02678 D6 0.00209 -0.00174 0.01155 0.03623 ITU= 0 Eigenvalues --- 0.00569 0.03337 0.05099 0.13800 0.15658 Eigenvalues --- 0.15999 0.21326 0.32893 0.35709 0.43349 Eigenvalues --- 0.47496 0.49946 0.65744 0.980551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48628933D-04 EMin= 5.69389014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01952212 RMS(Int)= 0.00043139 Iteration 2 RMS(Cart)= 0.00038934 RMS(Int)= 0.00010819 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010819 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04917 0.00051 0.00000 0.00138 0.00138 2.05055 R2 2.40757 0.00236 0.00000 0.00229 0.00229 2.40985 R3 2.48578 0.00170 0.00000 0.00344 0.00344 2.48922 R4 2.70078 0.00165 0.00000 0.00020 0.00020 2.70098 R5 1.89920 -0.00010 0.00000 -0.00001 -0.00001 1.89918 R6 1.94190 -0.00060 0.00000 -0.00247 -0.00247 1.93944 A1 2.05139 -0.00170 0.00000 -0.00323 -0.00324 2.04815 A2 2.09324 0.00300 0.00000 -0.00222 -0.00223 2.09100 A3 2.07728 0.00287 0.00000 0.00257 0.00256 2.07984 A4 1.95911 0.00255 0.00000 0.00469 0.00469 1.96380 A5 2.14249 -0.00019 0.00000 -0.00319 -0.00346 2.13904 A6 1.94249 0.00105 0.00000 0.00724 0.00697 1.94946 A7 2.18526 -0.00104 0.00000 -0.01067 -0.01094 2.17432 D1 2.51328 0.02642 0.00000 0.00000 0.00000 2.51328 D2 -0.25953 0.01376 0.00000 0.00881 0.00881 -0.25072 D3 0.22279 -0.00545 0.00000 0.01396 0.01399 0.23678 D4 -2.75473 -0.00428 0.00000 0.05653 0.05650 -2.69823 D5 2.98660 0.00651 0.00000 0.00475 0.00478 2.99138 D6 0.00909 0.00768 0.00000 0.04732 0.04729 0.05638 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.061422 0.001800 NO RMS Displacement 0.019552 0.001200 NO Predicted change in Energy=-1.249268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011377 0.184236 0.045977 2 6 0 0.003023 -0.147255 1.079106 3 8 0 1.132459 -0.172248 1.670700 4 8 0 1.036340 0.191865 3.049494 5 7 0 -1.098116 -0.091906 1.799900 6 1 0 -2.004576 0.056626 1.392098 7 1 0 -0.891941 -0.021319 2.802802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085103 0.000000 3 O 2.018704 1.275239 0.000000 4 O 3.181019 2.250595 1.429297 0.000000 5 N 2.081706 1.317238 2.235758 2.489561 0.000000 6 H 2.408562 2.042055 3.157688 3.465894 1.005005 7 H 2.901333 1.946266 2.324356 1.955651 1.026306 6 7 6 H 0.000000 7 H 1.798366 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): 18.8132347 7.8093473 5.5804909 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.7892482677 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= 5.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001430 0.013940 0.001450 Rot= 0.999994 -0.003415 -0.000824 -0.000754 Ang= -0.41 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) = -245.056689577 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0033 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 1 0.002914821 -0.019572848 -0.006341579 2 6 -0.004597914 0.020791633 0.010236841 3 8 0.004190796 0.013197525 -0.008452267 4 8 -0.002377693 -0.014555638 0.004225069 5 7 0.000125716 0.000031033 0.000297434 6 1 -0.000064112 -0.000006588 0.000026947 7 1 -0.000191614 0.000114883 0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.020791633 RMS 0.008419771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025427671 RMS 0.007142619 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.25D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 6.5942D-01 2.3188D-01 Trust test= 1.05D+00 RLast= 7.73D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35619 R2 0.00074 0.84272 R3 0.00475 -0.05052 0.65487 R4 -0.00776 0.06299 0.04225 0.32639 R5 0.00146 -0.00582 0.00759 0.01165 0.47352 R6 -0.00257 0.02853 -0.00966 -0.01732 -0.00536 A1 -0.00095 -0.02724 0.01170 -0.03048 -0.00167 A2 0.00473 -0.07420 0.01527 0.02752 0.00301 A3 -0.00496 0.09325 -0.01647 -0.02052 -0.00099 A4 -0.00519 0.16894 -0.05612 0.03854 -0.00275 A5 0.00104 0.00377 0.00129 0.00361 0.00083 A6 -0.00005 -0.02032 0.00451 -0.00607 -0.00039 A7 -0.00012 0.02667 -0.00110 -0.00124 0.00056 D1 0.00017 0.00095 0.00033 0.00306 -0.00016 D2 0.00032 -0.00987 -0.00469 0.01522 -0.00091 D3 -0.00040 -0.00521 0.00079 0.00317 0.00123 D4 0.00021 -0.00593 -0.00056 0.00769 0.00020 D5 -0.00032 0.01312 -0.00589 -0.00423 -0.00220 D6 0.00029 0.01240 -0.00724 0.00028 -0.00323 R6 A1 A2 A3 A4 R6 0.43728 A1 -0.00664 0.17040 A2 -0.01007 0.02236 0.18280 A3 0.01206 -0.03385 -0.03292 0.29055 A4 0.03118 -0.06044 -0.09577 0.12323 0.53089 A5 0.00023 -0.00060 -0.00268 0.00514 0.00601 A6 -0.00098 0.00809 0.01330 -0.01892 -0.03714 A7 0.00357 -0.00884 -0.01076 0.01666 0.03778 D1 0.00004 0.00113 -0.00110 0.00196 0.00087 D2 -0.00038 0.00848 -0.00300 0.00603 -0.00031 D3 0.00308 0.00377 0.00397 -0.00285 -0.00569 D4 -0.00076 0.00448 0.00127 0.00044 -0.00634 D5 0.00939 -0.00251 -0.00531 0.00495 0.01078 D6 0.00555 -0.00180 -0.00801 0.00824 0.01012 A5 A6 A7 D1 D2 A5 0.15923 A6 0.00034 0.16060 A7 -0.00153 -0.00281 0.15943 D1 0.00133 0.00056 0.00166 0.03938 D2 -0.00066 0.00176 -0.00046 0.00771 0.04652 D3 -0.00157 -0.00384 -0.00285 0.00328 0.00259 D4 0.00302 0.00154 0.00438 0.00948 0.00907 D5 -0.00041 -0.00584 0.00038 0.00112 -0.00590 D6 0.00418 -0.00046 0.00761 0.00731 0.00058 D3 D4 D5 D6 D3 0.01809 D4 0.00302 0.02779 D5 -0.01211 0.00165 0.02729 D6 0.00133 -0.00208 0.01255 0.03765 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.03220 0.05083 0.13690 0.15416 Eigenvalues --- 0.16002 0.21314 0.32696 0.35751 0.43318 Eigenvalues --- 0.47495 0.50022 0.65301 0.995911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01993169D-06 EMin= 5.94739775D-03 Quartic linear search produced a step of 0.06516. Iteration 1 RMS(Cart)= 0.00154855 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05055 0.00002 0.00009 -0.00000 0.00009 2.05063 R2 2.40985 -0.00033 0.00015 -0.00051 -0.00036 2.40949 R3 2.48922 0.00030 0.00022 0.00013 0.00036 2.48957 R4 2.70098 0.00053 0.00001 0.00145 0.00146 2.70244 R5 1.89918 0.00005 -0.00000 0.00006 0.00006 1.89924 R6 1.93944 -0.00002 -0.00016 0.00014 -0.00002 1.93942 A1 2.04815 -0.00116 -0.00021 0.00013 -0.00008 2.04807 A2 2.09100 0.00418 -0.00015 -0.00047 -0.00062 2.09039 A3 2.07984 0.00113 0.00017 -0.00046 -0.00030 2.07954 A4 1.96380 -0.00018 0.00031 -0.00044 -0.00013 1.96367 A5 2.13904 -0.00006 -0.00023 -0.00014 -0.00038 2.13866 A6 1.94946 0.00021 0.00045 0.00103 0.00146 1.95093 A7 2.17432 -0.00016 -0.00071 -0.00016 -0.00089 2.17342 D1 2.51328 0.02543 0.00000 0.00000 -0.00000 2.51327 D2 -0.25072 0.01283 0.00057 0.00235 0.00292 -0.24780 D3 0.23678 -0.00584 0.00091 0.00354 0.00446 0.24123 D4 -2.69823 -0.00578 0.00368 -0.00009 0.00359 -2.69463 D5 2.99138 0.00589 0.00031 0.00127 0.00158 2.99297 D6 0.05638 0.00595 0.00308 -0.00236 0.00072 0.05710 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-1.452323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011681 0.184995 0.045992 2 6 0 0.003276 -0.147832 1.078732 3 8 0 1.132672 -0.171957 1.670030 4 8 0 1.036009 0.190460 3.050036 5 7 0 -1.097656 -0.091633 1.800121 6 1 0 -2.004363 0.054997 1.392099 7 1 0 -0.892445 -0.019029 2.803068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085149 0.000000 3 O 2.018529 1.275050 0.000000 4 O 3.181503 2.251004 1.430072 0.000000 5 N 2.081546 1.317426 2.235562 2.488853 0.000000 6 H 2.408253 2.042045 3.157489 3.465683 1.005037 7 H 2.901524 1.947368 2.325567 1.955457 1.026297 6 7 6 H 0.000000 7 H 1.797964 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): 18.7949930 7.8129769 5.5801618 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.7779410919 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= 5.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000305 0.001346 -0.000063 Rot= 1.000000 -0.000256 0.000015 0.000040 Ang= -0.03 deg. 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) = -245.056691158 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0033 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 1 0.002924867 -0.019648709 -0.006384512 2 6 -0.004839339 0.021079696 0.010488627 3 8 0.004314281 0.013125700 -0.007976039 4 8 -0.002291405 -0.014551518 0.003795337 5 7 -0.000027807 -0.000017847 0.000172213 6 1 -0.000038591 0.000018595 -0.000004470 7 1 -0.000042007 -0.000005916 -0.000091156 ------------------------------------------------------------------- Cartesian Forces: Max 0.021079696 RMS 0.008449095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025362144 RMS 0.007121207 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-1.45D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-03 DXNew= 6.5942D-01 2.1281D-02 Trust test= 1.09D+00 RLast= 7.09D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35608 R2 0.00215 0.82588 R3 0.00325 -0.03244 0.63558 R4 -0.00985 0.08841 0.01471 0.29247 R5 0.00114 -0.00205 0.00365 0.00490 0.47294 R6 -0.00198 0.02172 -0.00277 -0.00282 -0.00491 A1 -0.00075 -0.02943 0.01376 -0.02411 -0.00195 A2 0.00468 -0.07376 0.01481 0.02631 0.00303 A3 -0.00454 0.08802 -0.01057 -0.01553 0.00092 A4 -0.00412 0.15641 -0.04293 0.06078 -0.00077 A5 0.00113 0.00258 0.00269 0.00393 0.00146 A6 -0.00083 -0.01073 -0.00599 -0.01749 -0.00328 A7 0.00037 0.02053 0.00567 0.00542 0.00257 D1 -0.00015 0.00492 -0.00398 -0.00183 -0.00131 D2 -0.00013 -0.00402 -0.01137 0.01139 -0.00345 D3 -0.00057 -0.00295 -0.00182 0.00209 0.00015 D4 -0.00023 -0.00033 -0.00680 0.00256 -0.00186 D5 -0.00021 0.01186 -0.00450 -0.00256 -0.00186 D6 0.00012 0.01448 -0.00949 -0.00208 -0.00387 R6 A1 A2 A3 A4 R6 0.43882 A1 -0.00444 0.17233 A2 -0.01039 0.02206 0.18286 A3 0.00701 -0.03664 -0.03244 0.29094 A4 0.02941 -0.05970 -0.09583 0.11707 0.52412 A5 -0.00170 -0.00180 -0.00248 0.00576 0.00400 A6 0.00585 0.01147 0.01268 -0.01797 -0.02769 A7 -0.00144 -0.01146 -0.01028 0.01649 0.03123 D1 0.00268 0.00239 -0.00134 0.00249 0.00464 D2 0.00691 0.01280 -0.00375 0.00446 0.00788 D3 0.00627 0.00571 0.00364 -0.00371 -0.00224 D4 0.00472 0.00753 0.00072 -0.00003 0.00034 D5 0.00863 -0.00285 -0.00525 0.00473 0.00966 D6 0.00709 -0.00103 -0.00816 0.00841 0.01223 A5 A6 A7 D1 D2 A5 0.15965 A6 0.00000 0.15725 A7 -0.00110 -0.00111 0.15873 D1 0.00125 -0.00095 0.00246 0.03871 D2 -0.00193 0.00191 -0.00130 0.00756 0.05024 D3 -0.00220 -0.00351 -0.00340 0.00332 0.00447 D4 0.00231 0.00064 0.00446 0.00898 0.01090 D5 -0.00042 -0.00528 0.00006 0.00136 -0.00573 D6 0.00408 -0.00112 0.00792 0.00702 0.00071 D3 D4 D5 D6 D3 0.01901 D4 0.00401 0.02842 D5 -0.01206 0.00190 0.02721 D6 0.00144 -0.00220 0.01267 0.03753 ITU= 1 1 0 Eigenvalues --- 0.00607 0.03280 0.05344 0.13340 0.15066 Eigenvalues --- 0.16002 0.21394 0.30600 0.35703 0.43337 Eigenvalues --- 0.47392 0.50076 0.63467 0.967151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17845529D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92938 0.07062 Iteration 1 RMS(Cart)= 0.00025762 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 0.00001 -0.00001 0.00005 0.00004 2.05068 R2 2.40949 -0.00012 0.00003 -0.00021 -0.00019 2.40931 R3 2.48957 0.00013 -0.00003 0.00020 0.00017 2.48975 R4 2.70244 0.00013 -0.00010 0.00072 0.00062 2.70306 R5 1.89924 0.00004 -0.00000 0.00008 0.00008 1.89932 R6 1.93942 -0.00010 0.00000 -0.00018 -0.00018 1.93924 A1 2.04807 -0.00124 0.00001 0.00001 0.00001 2.04808 A2 2.09039 0.00418 0.00004 -0.00024 -0.00020 2.09019 A3 2.07954 0.00130 0.00002 0.00029 0.00031 2.07984 A4 1.96367 -0.00013 0.00001 -0.00033 -0.00032 1.96335 A5 2.13866 -0.00000 0.00003 -0.00014 -0.00011 2.13854 A6 1.95093 0.00002 -0.00010 0.00022 0.00012 1.95105 A7 2.17342 -0.00002 0.00006 -0.00030 -0.00023 2.17319 D1 2.51327 0.02536 0.00000 0.00000 0.00000 2.51328 D2 -0.24780 0.01261 -0.00021 -0.00006 -0.00028 -0.24807 D3 0.24123 -0.00593 -0.00031 -0.00066 -0.00097 0.24026 D4 -2.69463 -0.00593 -0.00025 0.00043 0.00019 -2.69445 D5 2.99297 0.00592 -0.00011 -0.00052 -0.00064 2.99233 D6 0.05710 0.00592 -0.00005 0.00058 0.00052 0.05762 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.304879D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 -DE/DX = 0.0 ! ! R2 R(2,3) 1.275 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.3174 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.4301 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.005 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0263 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 117.3458 -DE/DX = -0.0012 ! ! A2 A(1,2,5) 119.7705 -DE/DX = 0.0042 ! ! A3 A(3,2,5) 119.1488 -DE/DX = 0.0013 ! ! A4 A(2,3,4) 112.5099 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 122.536 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.7798 -DE/DX = 0.0 ! ! A7 A(6,5,7) 124.528 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.0254 ! ! D2 D(5,2,3,4) -14.1977 -DE/DX = 0.0126 ! ! D3 D(1,2,5,6) 13.8217 -DE/DX = -0.0059 ! ! D4 D(1,2,5,7) -154.3912 -DE/DX = -0.0059 ! ! D5 D(3,2,5,6) 171.4843 -DE/DX = 0.0059 ! ! D6 D(3,2,5,7) 3.2714 -DE/DX = 0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03177862 RMS(Int)= 0.02073565 Iteration 2 RMS(Cart)= 0.00091683 RMS(Int)= 0.02070603 Iteration 3 RMS(Cart)= 0.00002169 RMS(Int)= 0.02070603 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.02070603 Iteration 1 RMS(Cart)= 0.01039802 RMS(Int)= 0.00678159 Iteration 2 RMS(Cart)= 0.00340140 RMS(Int)= 0.00748720 Iteration 3 RMS(Cart)= 0.00110918 RMS(Int)= 0.00798380 Iteration 4 RMS(Cart)= 0.00036135 RMS(Int)= 0.00816776 Iteration 5 RMS(Cart)= 0.00011769 RMS(Int)= 0.00822981 Iteration 6 RMS(Cart)= 0.00003832 RMS(Int)= 0.00825023 Iteration 7 RMS(Cart)= 0.00001248 RMS(Int)= 0.00825691 Iteration 8 RMS(Cart)= 0.00000406 RMS(Int)= 0.00825908 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00825979 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00826002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015412 0.216841 0.067081 2 6 0 0.004253 -0.179331 1.077283 3 8 0 1.126652 -0.215792 1.680947 4 8 0 1.038171 0.253971 3.029361 5 7 0 -1.097258 -0.102022 1.796013 6 1 0 -1.996539 0.086089 1.388361 7 1 0 -0.894056 -0.059757 2.801033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085287 0.000000 3 O 2.023869 1.274959 0.000000 4 O 3.144283 2.251077 1.430639 0.000000 5 N 2.064285 1.317526 2.229790 2.491573 0.000000 6 H 2.384899 2.042152 3.151359 3.454060 1.005123 7 H 2.884964 1.947453 2.315643 1.970801 1.026228 6 7 6 H 0.000000 7 H 1.797884 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): 18.8137638 7.7894967 5.6080465 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.8150198280 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= 5.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000261 -0.144524 -0.005964 Rot= 0.999805 0.019605 0.000126 0.002212 Ang= 2.26 deg. 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) = -245.049952212 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0032 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 1 0.004317900 -0.022785970 -0.009763375 2 6 -0.007954921 0.025214324 0.013830643 3 8 0.008620990 0.014727150 -0.013030033 4 8 -0.002857916 -0.017209577 0.008117552 5 7 -0.000615238 -0.001170304 0.000941584 6 1 -0.000234490 -0.000471101 0.000419557 7 1 -0.001276326 0.001695478 -0.000515927 ------------------------------------------------------------------- Cartesian Forces: Max 0.025214324 RMS 0.010606780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032131600 RMS 0.009093323 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35608 R2 0.00215 0.82588 R3 0.00325 -0.03244 0.63558 R4 -0.00985 0.08841 0.01471 0.29247 R5 0.00114 -0.00205 0.00365 0.00490 0.47294 R6 -0.00198 0.02172 -0.00277 -0.00282 -0.00491 A1 -0.00075 -0.02943 0.01376 -0.02411 -0.00195 A2 0.00468 -0.07376 0.01481 0.02631 0.00303 A3 -0.00454 0.08802 -0.01057 -0.01553 0.00092 A4 -0.00412 0.15641 -0.04293 0.06078 -0.00077 A5 0.00113 0.00258 0.00269 0.00393 0.00146 A6 -0.00083 -0.01073 -0.00599 -0.01749 -0.00328 A7 0.00037 0.02053 0.00567 0.00542 0.00257 D1 -0.00015 0.00492 -0.00398 -0.00183 -0.00131 D2 -0.00013 -0.00402 -0.01137 0.01139 -0.00345 D3 -0.00057 -0.00295 -0.00182 0.00209 0.00015 D4 -0.00023 -0.00033 -0.00680 0.00256 -0.00186 D5 -0.00021 0.01186 -0.00450 -0.00256 -0.00186 D6 0.00012 0.01448 -0.00949 -0.00208 -0.00387 R6 A1 A2 A3 A4 R6 0.43882 A1 -0.00444 0.17233 A2 -0.01039 0.02206 0.18286 A3 0.00701 -0.03664 -0.03244 0.29094 A4 0.02941 -0.05970 -0.09583 0.11707 0.52412 A5 -0.00170 -0.00180 -0.00248 0.00576 0.00400 A6 0.00585 0.01147 0.01268 -0.01797 -0.02769 A7 -0.00144 -0.01146 -0.01028 0.01649 0.03123 D1 0.00268 0.00239 -0.00134 0.00249 0.00464 D2 0.00691 0.01280 -0.00375 0.00446 0.00788 D3 0.00627 0.00571 0.00364 -0.00371 -0.00224 D4 0.00472 0.00753 0.00072 -0.00003 0.00034 D5 0.00863 -0.00285 -0.00525 0.00473 0.00966 D6 0.00709 -0.00103 -0.00816 0.00841 0.01223 A5 A6 A7 D1 D2 A5 0.15965 A6 0.00000 0.15725 A7 -0.00110 -0.00111 0.15873 D1 0.00125 -0.00095 0.00246 0.03871 D2 -0.00193 0.00191 -0.00130 0.00756 0.05024 D3 -0.00220 -0.00351 -0.00340 0.00332 0.00447 D4 0.00231 0.00064 0.00446 0.00898 0.01090 D5 -0.00042 -0.00528 0.00006 0.00136 -0.00573 D6 0.00408 -0.00112 0.00792 0.00702 0.00071 D3 D4 D5 D6 D3 0.01901 D4 0.00401 0.02842 D5 -0.01206 0.00190 0.02721 D6 0.00144 -0.00220 0.01267 0.03753 ITU= 0 Eigenvalues --- 0.00608 0.03273 0.05397 0.13272 0.15048 Eigenvalues --- 0.15998 0.21373 0.30608 0.35703 0.43338 Eigenvalues --- 0.47392 0.50071 0.63467 0.967071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24996377D-04 EMin= 6.08276029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01789834 RMS(Int)= 0.00035197 Iteration 2 RMS(Cart)= 0.00034021 RMS(Int)= 0.00009516 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009516 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 0.00069 0.00000 0.00230 0.00230 2.05320 R2 2.40932 0.00282 0.00000 0.00092 0.00092 2.41025 R3 2.48976 0.00224 0.00000 0.00526 0.00526 2.49503 R4 2.70352 0.00218 0.00000 0.00761 0.00761 2.71112 R5 1.89941 -0.00005 0.00000 0.00048 0.00048 1.89989 R6 1.93929 -0.00069 0.00000 -0.00353 -0.00353 1.93576 A1 2.05682 -0.00235 0.00000 -0.00272 -0.00272 2.05410 A2 2.06145 0.00495 0.00000 -0.00282 -0.00282 2.05863 A3 2.07076 0.00406 0.00000 0.00632 0.00632 2.07708 A4 1.96322 0.00289 0.00000 0.00297 0.00297 1.96619 A5 2.13855 -0.00020 0.00000 -0.00449 -0.00472 2.13383 A6 1.95100 0.00122 0.00000 0.01042 0.01018 1.96118 A7 2.17322 -0.00118 0.00000 -0.01383 -0.01407 2.15915 D1 2.35620 0.03213 0.00000 0.00000 -0.00000 2.35619 D2 -0.32488 0.01555 0.00000 -0.00102 -0.00102 -0.32591 D3 0.27633 -0.00688 0.00000 0.00477 0.00479 0.28112 D4 -2.65838 -0.00596 0.00000 0.04583 0.04580 -2.61258 D5 2.95618 0.00782 0.00000 0.00583 0.00586 2.96204 D6 0.02147 0.00874 0.00000 0.04690 0.04687 0.06834 Item Value Threshold Converged? Maximum Force 0.002888 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.050608 0.001800 NO RMS Displacement 0.017974 0.001200 NO Predicted change in Energy=-1.129319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017311 0.226290 0.070212 2 6 0 0.005557 -0.178905 1.078074 3 8 0 1.131368 -0.216641 1.676316 4 8 0 1.051775 0.242505 3.033191 5 7 0 -1.099698 -0.111950 1.797208 6 1 0 -1.997989 0.071676 1.384730 7 1 0 -0.907890 -0.032976 2.800347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086505 0.000000 3 O 2.023666 1.275448 0.000000 4 O 3.149992 2.257131 1.434664 0.000000 5 N 2.066031 1.320312 2.236791 2.506417 0.000000 6 H 2.382215 2.042308 3.156109 3.470974 1.005376 7 H 2.883398 1.954968 2.335755 1.992584 1.024361 6 7 6 H 0.000000 7 H 1.789759 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): 18.7990119 7.7170457 5.5669546 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.5097699238 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= 5.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001871 0.010370 0.001764 Rot= 0.999995 -0.002683 -0.001232 -0.000573 Ang= -0.34 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) = -245.050061326 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0033 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 1 0.004285139 -0.023292911 -0.009392438 2 6 -0.007684707 0.024953348 0.015250315 3 8 0.006484215 0.015659180 -0.011487558 4 8 -0.003466678 -0.017316280 0.005519842 5 7 0.000454626 0.000019405 0.000015596 6 1 0.000062924 -0.000009316 0.000055134 7 1 -0.000135519 -0.000013426 0.000039109 ------------------------------------------------------------------- Cartesian Forces: Max 0.024953348 RMS 0.010522606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031192943 RMS 0.008716506 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-04 DEPred=-1.13D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 6.5942D-01 2.0883D-01 Trust test= 9.66D-01 RLast= 6.96D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35644 R2 0.00306 0.82737 R3 0.00460 -0.02884 0.64053 R4 -0.00895 0.09030 0.01813 0.29453 R5 0.00140 -0.00103 0.00448 0.00570 0.47293 R6 -0.00217 0.02149 -0.00354 -0.00319 -0.00516 A1 -0.00185 -0.03329 0.01004 -0.02730 -0.00216 A2 0.00338 -0.07812 0.01032 0.02262 0.00267 A3 -0.00344 0.09066 -0.00648 -0.01287 0.00173 A4 -0.00436 0.15341 -0.04314 0.05914 0.00023 A5 0.00170 0.00501 0.00450 0.00578 0.00137 A6 -0.00069 -0.01096 -0.00529 -0.01739 -0.00289 A7 0.00090 0.02347 0.00712 0.00742 0.00213 D1 0.00081 0.00813 -0.00065 0.00090 -0.00103 D2 -0.00030 -0.00506 -0.01182 0.01071 -0.00327 D3 -0.00066 -0.00346 -0.00208 0.00174 0.00022 D4 0.00010 0.00016 -0.00548 0.00322 -0.00147 D5 -0.00003 0.01203 -0.00373 -0.00222 -0.00159 D6 0.00073 0.01565 -0.00714 -0.00074 -0.00328 R6 A1 A2 A3 A4 R6 0.43885 A1 -0.00353 0.17397 A2 -0.00937 0.02432 0.18586 A3 0.00647 -0.04007 -0.03649 0.29423 A4 0.03026 -0.06244 -0.09842 0.11606 0.51697 A5 -0.00230 -0.00204 -0.00305 0.00759 0.00671 A6 0.00595 0.01020 0.01133 -0.01761 -0.02957 A7 -0.00221 -0.01063 -0.00975 0.01825 0.03593 D1 0.00193 0.00067 -0.00361 0.00548 0.00647 D2 0.00718 0.01241 -0.00404 0.00388 0.00611 D3 0.00640 0.00558 0.00356 -0.00402 -0.00302 D4 0.00465 0.00605 -0.00094 0.00092 -0.00091 D5 0.00863 -0.00382 -0.00632 0.00525 0.00865 D6 0.00688 -0.00335 -0.01082 0.01019 0.01077 A5 A6 A7 D1 D2 A5 0.15923 A6 0.00098 0.15687 A7 -0.00242 0.00031 0.15599 D1 0.00170 0.00003 0.00212 0.04042 D2 -0.00140 0.00138 -0.00024 0.00775 0.04983 D3 -0.00198 -0.00376 -0.00295 0.00336 0.00429 D4 0.00326 0.00052 0.00564 0.01019 0.01049 D5 0.00024 -0.00542 0.00093 0.00215 -0.00604 D6 0.00548 -0.00114 0.00951 0.00898 0.00015 D3 D4 D5 D6 D3 0.01894 D4 0.00381 0.02858 D5 -0.01221 0.00194 0.02720 D6 0.00117 -0.00180 0.01285 0.03839 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.03283 0.05404 0.13439 0.14758 Eigenvalues --- 0.16004 0.21679 0.30527 0.35731 0.43333 Eigenvalues --- 0.47398 0.49988 0.64128 0.967631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60465198D-06 EMin= 6.44030050D-03 Quartic linear search produced a step of -0.01828. Iteration 1 RMS(Cart)= 0.00076960 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05320 -0.00006 -0.00004 -0.00015 -0.00019 2.05300 R2 2.41025 -0.00009 -0.00002 0.00008 0.00007 2.41032 R3 2.49503 -0.00026 -0.00010 -0.00022 -0.00031 2.49472 R4 2.71112 -0.00013 -0.00014 -0.00064 -0.00078 2.71034 R5 1.89989 -0.00008 -0.00001 -0.00015 -0.00016 1.89973 R6 1.93576 0.00001 0.00006 -0.00015 -0.00009 1.93567 A1 2.05410 -0.00157 0.00005 -0.00002 0.00003 2.05413 A2 2.05863 0.00617 0.00005 0.00111 0.00116 2.05979 A3 2.07708 0.00167 -0.00012 -0.00143 -0.00154 2.07554 A4 1.96619 0.00027 -0.00005 0.00129 0.00124 1.96743 A5 2.13383 -0.00006 0.00009 -0.00015 -0.00006 2.13377 A6 1.96118 0.00017 -0.00019 0.00138 0.00120 1.96238 A7 2.15915 -0.00010 0.00026 -0.00063 -0.00037 2.15878 D1 2.35619 0.03119 0.00000 0.00000 -0.00000 2.35619 D2 -0.32591 0.01510 0.00002 0.00049 0.00051 -0.32540 D3 0.28112 -0.00705 -0.00009 0.00256 0.00247 0.28360 D4 -2.61258 -0.00708 -0.00084 0.00012 -0.00071 -2.61329 D5 2.96204 0.00706 -0.00011 0.00177 0.00167 2.96371 D6 0.06834 0.00703 -0.00086 -0.00067 -0.00152 0.06682 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-8.200144D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.2754 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.3203 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.4347 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0054 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0244 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.6912 -DE/DX = -0.0016 ! ! A2 A(1,2,5) 117.9509 -DE/DX = 0.0062 ! ! A3 A(3,2,5) 119.008 -DE/DX = 0.0017 ! ! A4 A(2,3,4) 112.6545 -DE/DX = 0.0003 ! ! A5 A(2,5,6) 122.2593 -DE/DX = -0.0001 ! ! A6 A(2,5,7) 112.3676 -DE/DX = 0.0002 ! ! A7 A(6,5,7) 123.7102 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 135.0 -DE/DX = 0.0312 ! ! D2 D(5,2,3,4) -18.6732 -DE/DX = 0.0151 ! ! D3 D(1,2,5,6) 16.1072 -DE/DX = -0.007 ! ! D4 D(1,2,5,7) -149.6896 -DE/DX = -0.0071 ! ! D5 D(3,2,5,6) 169.7124 -DE/DX = 0.0071 ! ! D6 D(3,2,5,7) 3.9156 -DE/DX = 0.007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03147426 RMS(Int)= 0.02052509 Iteration 2 RMS(Cart)= 0.00091281 RMS(Int)= 0.02049561 Iteration 3 RMS(Cart)= 0.00002564 RMS(Int)= 0.02049560 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.02049560 Iteration 1 RMS(Cart)= 0.01007436 RMS(Int)= 0.00657128 Iteration 2 RMS(Cart)= 0.00322498 RMS(Int)= 0.00724765 Iteration 3 RMS(Cart)= 0.00102913 RMS(Int)= 0.00771293 Iteration 4 RMS(Cart)= 0.00032810 RMS(Int)= 0.00788126 Iteration 5 RMS(Cart)= 0.00010457 RMS(Int)= 0.00793675 Iteration 6 RMS(Cart)= 0.00003333 RMS(Int)= 0.00795462 Iteration 7 RMS(Cart)= 0.00001062 RMS(Int)= 0.00796033 Iteration 8 RMS(Cart)= 0.00000338 RMS(Int)= 0.00796216 Iteration 9 RMS(Cart)= 0.00000108 RMS(Int)= 0.00796274 Iteration 10 RMS(Cart)= 0.00000034 RMS(Int)= 0.00796292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020719 0.257322 0.094780 2 6 0 0.006268 -0.209678 1.075442 3 8 0 1.122838 -0.258406 1.690081 4 8 0 1.054359 0.302440 3.008591 5 7 0 -1.098686 -0.120843 1.792378 6 1 0 -1.988893 0.100447 1.380963 7 1 0 -0.909356 -0.071282 2.797843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086515 0.000000 3 O 2.029453 1.275494 0.000000 4 O 3.106143 2.257837 1.434471 0.000000 5 N 2.046182 1.320156 2.228128 2.508773 0.000000 6 H 2.356392 2.042103 3.147570 3.457073 1.005336 7 H 2.864298 1.955552 2.322060 2.010039 1.024335 6 7 6 H 0.000000 7 H 1.789536 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): 18.8364401 7.6946317 5.6023999 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.5858799254 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= 5.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000565 -0.140460 -0.007642 Rot= 0.999814 0.019112 0.000175 0.002406 Ang= 2.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.042100143 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0032 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 1 0.005824240 -0.025883873 -0.013418568 2 6 -0.010863077 0.029246927 0.019816855 3 8 0.011912167 0.015755745 -0.017569582 4 8 -0.004260995 -0.018767215 0.010385224 5 7 -0.000934154 -0.001365109 0.000755465 6 1 -0.000309544 -0.000357449 0.000477376 7 1 -0.001368637 0.001370973 -0.000446770 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246927 RMS 0.012789156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037417322 RMS 0.010526227 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35644 R2 0.00306 0.82737 R3 0.00460 -0.02884 0.64053 R4 -0.00895 0.09030 0.01813 0.29453 R5 0.00140 -0.00103 0.00448 0.00570 0.47293 R6 -0.00217 0.02149 -0.00354 -0.00319 -0.00516 A1 -0.00185 -0.03329 0.01004 -0.02730 -0.00216 A2 0.00338 -0.07812 0.01032 0.02262 0.00267 A3 -0.00344 0.09066 -0.00648 -0.01287 0.00173 A4 -0.00436 0.15341 -0.04314 0.05914 0.00023 A5 0.00170 0.00501 0.00450 0.00578 0.00137 A6 -0.00069 -0.01096 -0.00529 -0.01739 -0.00289 A7 0.00090 0.02347 0.00712 0.00742 0.00213 D1 0.00081 0.00813 -0.00065 0.00090 -0.00103 D2 -0.00030 -0.00506 -0.01182 0.01071 -0.00327 D3 -0.00066 -0.00346 -0.00208 0.00174 0.00022 D4 0.00010 0.00016 -0.00548 0.00322 -0.00147 D5 -0.00003 0.01203 -0.00373 -0.00222 -0.00159 D6 0.00073 0.01565 -0.00714 -0.00074 -0.00328 R6 A1 A2 A3 A4 R6 0.43885 A1 -0.00353 0.17397 A2 -0.00937 0.02432 0.18586 A3 0.00647 -0.04007 -0.03649 0.29423 A4 0.03026 -0.06244 -0.09842 0.11606 0.51697 A5 -0.00230 -0.00204 -0.00305 0.00759 0.00671 A6 0.00595 0.01020 0.01133 -0.01761 -0.02957 A7 -0.00221 -0.01063 -0.00975 0.01825 0.03593 D1 0.00193 0.00067 -0.00361 0.00548 0.00647 D2 0.00718 0.01241 -0.00404 0.00388 0.00611 D3 0.00640 0.00558 0.00356 -0.00402 -0.00302 D4 0.00465 0.00605 -0.00094 0.00092 -0.00091 D5 0.00863 -0.00382 -0.00632 0.00525 0.00865 D6 0.00688 -0.00335 -0.01082 0.01019 0.01077 A5 A6 A7 D1 D2 A5 0.15923 A6 0.00098 0.15687 A7 -0.00242 0.00031 0.15599 D1 0.00170 0.00003 0.00212 0.04042 D2 -0.00140 0.00138 -0.00024 0.00775 0.04983 D3 -0.00198 -0.00376 -0.00295 0.00336 0.00429 D4 0.00326 0.00052 0.00564 0.01019 0.01049 D5 0.00024 -0.00542 0.00093 0.00215 -0.00604 D6 0.00548 -0.00114 0.00951 0.00898 0.00015 D3 D4 D5 D6 D3 0.01894 D4 0.00381 0.02858 D5 -0.01221 0.00194 0.02720 D6 0.00117 -0.00180 0.01285 0.03839 ITU= 0 Eigenvalues --- 0.00642 0.03278 0.05476 0.13345 0.14740 Eigenvalues --- 0.15997 0.21646 0.30541 0.35731 0.43333 Eigenvalues --- 0.47399 0.49980 0.64129 0.967461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06560319D-04 EMin= 6.41612680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01662637 RMS(Int)= 0.00021806 Iteration 2 RMS(Cart)= 0.00025494 RMS(Int)= 0.00003898 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003898 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00084 0.00000 0.00261 0.00261 2.05583 R2 2.41033 0.00335 0.00000 0.00114 0.00114 2.41147 R3 2.49473 0.00259 0.00000 0.00502 0.00502 2.49975 R4 2.71076 0.00241 0.00000 0.00875 0.00875 2.71950 R5 1.89981 0.00000 0.00000 0.00026 0.00026 1.90007 R6 1.93571 -0.00063 0.00000 -0.00303 -0.00303 1.93268 A1 2.06360 -0.00293 0.00000 0.00023 0.00020 2.06380 A2 2.02690 0.00691 0.00000 -0.00167 -0.00170 2.02519 A3 2.06414 0.00556 0.00000 0.00794 0.00791 2.07205 A4 1.96731 0.00311 0.00000 0.00416 0.00416 1.97147 A5 2.13378 -0.00014 0.00000 -0.00413 -0.00422 2.12956 A6 1.96234 0.00133 0.00000 0.01262 0.01253 1.97488 A7 2.15881 -0.00130 0.00000 -0.01450 -0.01459 2.14422 D1 2.19912 0.03742 0.00000 0.00000 0.00000 2.19912 D2 -0.39987 0.01685 0.00000 -0.01204 -0.01206 -0.41192 D3 0.31851 -0.00815 0.00000 0.00023 0.00024 0.31875 D4 -2.57838 -0.00752 0.00000 0.02764 0.02762 -2.55075 D5 2.92872 0.00898 0.00000 0.01252 0.01253 2.94125 D6 0.03183 0.00961 0.00000 0.03993 0.03992 0.07175 Item Value Threshold Converged? Maximum Force 0.003351 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.037250 0.001800 NO RMS Displacement 0.016739 0.001200 NO Predicted change in Energy=-1.031234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022395 0.264509 0.096916 2 6 0 0.007622 -0.205999 1.077344 3 8 0 1.127587 -0.261774 1.686431 4 8 0 1.074071 0.296114 3.011913 5 7 0 -1.102028 -0.127684 1.793149 6 1 0 -1.991240 0.087752 1.376172 7 1 0 -0.927805 -0.052918 2.798152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087897 0.000000 3 O 2.031254 1.276095 0.000000 4 O 3.114554 2.265389 1.439100 0.000000 5 N 2.048568 1.322812 2.236191 2.529900 0.000000 6 H 2.354589 2.042311 3.153650 3.480689 1.005475 7 H 2.866568 1.964596 2.346100 2.043288 1.022729 6 7 6 H 0.000000 7 H 1.781210 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): 18.8553165 7.5924722 5.5500783 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.2063796625 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= 5.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.002031 0.006801 0.002308 Rot= 0.999997 -0.001673 -0.001584 0.000149 Ang= -0.26 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) = -245.042203601 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0033 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 1 0.005787068 -0.026200636 -0.012669116 2 6 -0.010149607 0.028303347 0.021362711 3 8 0.009649939 0.017016814 -0.016912591 4 8 -0.005301071 -0.019066623 0.008061123 5 7 0.000350815 -0.000082578 0.000329977 6 1 -0.000090849 0.000084073 0.000076001 7 1 -0.000246295 -0.000054398 -0.000248105 ------------------------------------------------------------------- Cartesian Forces: Max 0.028303347 RMS 0.012661646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036495218 RMS 0.010146933 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.03D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 6.5942D-01 1.7099D-01 Trust test= 1.00D+00 RLast= 5.70D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35714 R2 0.00595 0.83929 R3 0.00541 -0.02535 0.63930 R4 -0.00895 0.09057 0.01494 0.28978 R5 0.00109 -0.00224 0.00365 0.00498 0.47296 R6 -0.00113 0.02557 0.00014 0.00052 -0.00505 A1 -0.00206 -0.03423 0.01034 -0.02648 -0.00195 A2 0.00264 -0.08122 0.00960 0.02282 0.00302 A3 -0.00231 0.09547 -0.00700 -0.01556 0.00084 A4 -0.00220 0.16241 -0.04133 0.05814 -0.00086 A5 0.00149 0.00417 0.00408 0.00550 0.00142 A6 -0.00110 -0.01247 -0.00822 -0.02104 -0.00326 A7 0.00109 0.02414 0.00935 0.01039 0.00250 D1 0.00243 0.01469 0.00298 0.00353 -0.00133 D2 0.00014 -0.00331 -0.01023 0.01232 -0.00322 D3 -0.00058 -0.00316 -0.00171 0.00215 0.00025 D4 0.00053 0.00197 -0.00497 0.00324 -0.00165 D5 0.00064 0.01482 -0.00312 -0.00246 -0.00192 D6 0.00176 0.01995 -0.00638 -0.00137 -0.00382 R6 A1 A2 A3 A4 R6 0.43751 A1 -0.00449 0.17389 A2 -0.01064 0.02451 0.18664 A3 0.01024 -0.03995 -0.03757 0.29452 A4 0.03425 -0.06293 -0.10068 0.11898 0.52345 A5 -0.00240 -0.00193 -0.00281 0.00710 0.00601 A6 0.00817 0.01096 0.01193 -0.02035 -0.03162 A7 -0.00423 -0.01120 -0.01009 0.02026 0.03718 D1 0.00230 -0.00028 -0.00545 0.00959 0.01204 D2 0.00659 0.01200 -0.00458 0.00550 0.00782 D3 0.00620 0.00549 0.00346 -0.00366 -0.00269 D4 0.00529 0.00591 -0.00141 0.00164 0.00045 D5 0.00981 -0.00399 -0.00703 0.00620 0.01068 D6 0.00890 -0.00356 -0.01190 0.01150 0.01383 A5 A6 A7 D1 D2 A5 0.15927 A6 0.00089 0.15432 A7 -0.00231 0.00248 0.15418 D1 0.00137 0.00109 0.00094 0.04274 D2 -0.00144 0.00236 -0.00113 0.00789 0.04957 D3 -0.00198 -0.00349 -0.00318 0.00332 0.00420 D4 0.00313 0.00027 0.00575 0.01120 0.01076 D5 0.00003 -0.00600 0.00127 0.00384 -0.00554 D6 0.00513 -0.00224 0.01020 0.01172 0.00102 D3 D4 D5 D6 D3 0.01891 D4 0.00386 0.02885 D5 -0.01212 0.00236 0.02784 D6 0.00134 -0.00115 0.01381 0.03983 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.03421 0.05376 0.13170 0.14269 Eigenvalues --- 0.15983 0.21531 0.30437 0.35816 0.43042 Eigenvalues --- 0.47393 0.50125 0.64072 0.987441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68551267D-06 EMin= 6.66278428D-03 Quartic linear search produced a step of 0.01739. Iteration 1 RMS(Cart)= 0.00109294 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 -0.00007 0.00005 -0.00022 -0.00018 2.05565 R2 2.41147 -0.00032 0.00002 -0.00039 -0.00037 2.41110 R3 2.49975 0.00007 0.00009 -0.00000 0.00008 2.49984 R4 2.71950 0.00023 0.00015 0.00084 0.00099 2.72049 R5 1.90007 0.00007 0.00000 0.00011 0.00012 1.90019 R6 1.93268 -0.00029 -0.00005 -0.00053 -0.00058 1.93210 A1 2.06380 -0.00227 0.00000 -0.00104 -0.00104 2.06276 A2 2.02519 0.00798 -0.00003 0.00097 0.00094 2.02613 A3 2.07205 0.00284 0.00014 0.00035 0.00049 2.07254 A4 1.97147 -0.00018 0.00007 -0.00020 -0.00013 1.97135 A5 2.12956 0.00001 -0.00007 -0.00011 -0.00019 2.12937 A6 1.97488 0.00020 0.00022 0.00106 0.00128 1.97615 A7 2.14422 -0.00019 -0.00025 -0.00130 -0.00156 2.14266 D1 2.19912 0.03650 0.00000 0.00000 -0.00000 2.19912 D2 -0.41192 0.01701 -0.00021 -0.00084 -0.00105 -0.41298 D3 0.31875 -0.00807 0.00000 -0.00229 -0.00229 0.31646 D4 -2.55075 -0.00809 0.00048 -0.00075 -0.00027 -2.55102 D5 2.94125 0.00799 0.00022 -0.00206 -0.00184 2.93941 D6 0.07175 0.00797 0.00069 -0.00051 0.00018 0.07193 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-8.408128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021715 0.264294 0.097012 2 6 0 0.007580 -0.205985 1.077467 3 8 0 1.127677 -0.261791 1.685901 4 8 0 1.074800 0.296897 3.011642 5 7 0 -1.102137 -0.128298 1.793318 6 1 0 -1.991111 0.088667 1.376476 7 1 0 -0.929283 -0.053785 2.798262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087802 0.000000 3 O 2.030378 1.275901 0.000000 4 O 3.114237 2.265586 1.439624 0.000000 5 N 2.049120 1.322857 2.236388 2.530644 0.000000 6 H 2.355078 2.042300 3.153633 3.480938 1.005537 7 H 2.867335 1.965200 2.347701 2.045693 1.022421 6 7 6 H 0.000000 7 H 1.780237 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): 18.8497091 7.5896386 5.5484989 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1921982396 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= 5.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000645 -0.000751 -0.000150 Rot= 1.000000 0.000107 -0.000127 -0.000103 Ang= 0.02 deg. 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) = -245.042204812 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0033 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 1 0.005633226 -0.026156810 -0.012704838 2 6 -0.010085188 0.028274906 0.021391632 3 8 0.009697673 0.017036527 -0.016631717 4 8 -0.005268460 -0.019116327 0.007922131 5 7 0.000176988 -0.000028471 0.000107023 6 1 -0.000045651 0.000043573 0.000041030 7 1 -0.000108586 -0.000053398 -0.000125261 ------------------------------------------------------------------- Cartesian Forces: Max 0.028274906 RMS 0.012636004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036456137 RMS 0.010137114 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-8.41D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-03 DXNew= 6.5942D-01 1.2591D-02 Trust test= 1.44D+00 RLast= 4.20D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35805 R2 0.00173 0.80391 R3 0.00323 -0.02233 0.64362 R4 -0.00959 0.11085 0.01875 0.28487 R5 0.00169 0.00490 0.00351 0.00145 0.47156 R6 -0.00388 -0.00605 0.00095 0.01636 0.00114 A1 -0.00053 -0.04626 0.00602 -0.02605 -0.00006 A2 0.00292 -0.05957 0.01189 0.01540 -0.00093 A3 -0.00189 0.09872 -0.00730 -0.01745 0.00019 A4 -0.00558 0.14085 -0.03802 0.07228 0.00364 A5 0.00167 0.00349 0.00367 0.00533 0.00151 A6 -0.00120 0.00390 -0.00590 -0.02593 -0.00619 A7 -0.00096 0.00008 0.00989 0.02235 0.00720 D1 -0.00114 0.00513 0.00815 0.01426 0.00104 D2 -0.00054 -0.00977 -0.00985 0.01581 -0.00193 D3 -0.00216 -0.00908 0.00036 0.00743 0.00160 D4 -0.00240 -0.00824 -0.00102 0.01280 0.00072 D5 0.00139 0.01321 -0.00465 -0.00355 -0.00176 D6 0.00115 0.01405 -0.00604 0.00182 -0.00264 R6 A1 A2 A3 A4 R6 0.41004 A1 -0.01306 0.17605 A2 0.00702 0.02705 0.17713 A3 0.01313 -0.03880 -0.03960 0.29426 A4 0.01439 -0.07198 -0.08617 0.12096 0.51080 A5 -0.00282 -0.00161 -0.00282 0.00717 0.00544 A6 0.02127 0.01220 0.00526 -0.02187 -0.02045 A7 -0.02509 -0.01763 0.00328 0.02245 0.02203 D1 -0.00801 -0.00862 0.00434 0.01041 0.00762 D2 0.00090 0.01000 -0.00078 0.00609 0.00383 D3 0.00027 0.00164 0.00850 -0.00314 -0.00580 D4 -0.00507 -0.00115 0.00762 0.00253 -0.00478 D5 0.00904 -0.00258 -0.00756 0.00638 0.00917 D6 0.00369 -0.00537 -0.00844 0.01205 0.01019 A5 A6 A7 D1 D2 A5 0.15931 A6 0.00083 0.14975 A7 -0.00262 0.01238 0.13834 D1 0.00074 0.00903 -0.00697 0.04431 D2 -0.00155 0.00520 -0.00545 0.00599 0.04840 D3 -0.00225 0.00052 -0.00771 0.00322 0.00307 D4 0.00262 0.00748 -0.00218 0.01139 0.00879 D5 0.00017 -0.00660 0.00070 0.00180 -0.00577 D6 0.00504 0.00036 0.00624 0.00997 -0.00005 D3 D4 D5 D6 D3 0.01846 D4 0.00321 0.02799 D5 -0.01297 0.00076 0.02838 D6 0.00029 -0.00297 0.01361 0.03886 ITU= 1 1 0 Eigenvalues --- 0.00658 0.03106 0.04973 0.11202 0.13485 Eigenvalues --- 0.16082 0.20731 0.30132 0.35866 0.41312 Eigenvalues --- 0.47152 0.49981 0.64554 0.943111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.86612225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92693 -0.92693 Iteration 1 RMS(Cart)= 0.00133813 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 -0.00001 -0.00017 0.00013 -0.00003 2.05561 R2 2.41110 -0.00017 -0.00034 -0.00009 -0.00043 2.41067 R3 2.49984 -0.00001 0.00008 -0.00016 -0.00009 2.49975 R4 2.72049 0.00007 0.00092 0.00006 0.00097 2.72147 R5 1.90019 0.00003 0.00011 -0.00000 0.00011 1.90030 R6 1.93210 -0.00015 -0.00054 -0.00002 -0.00056 1.93153 A1 2.06276 -0.00213 -0.00096 0.00061 -0.00035 2.06241 A2 2.02613 0.00783 0.00087 -0.00039 0.00047 2.02659 A3 2.07254 0.00284 0.00045 0.00025 0.00070 2.07325 A4 1.97135 -0.00011 -0.00012 -0.00016 -0.00027 1.97107 A5 2.12937 0.00002 -0.00017 0.00027 0.00010 2.12947 A6 1.97615 0.00008 0.00118 -0.00002 0.00116 1.97731 A7 2.14266 -0.00009 -0.00144 0.00017 -0.00127 2.14139 D1 2.19912 0.03646 -0.00000 0.00000 0.00000 2.19912 D2 -0.41298 0.01704 -0.00098 -0.00080 -0.00179 -0.41477 D3 0.31646 -0.00807 -0.00212 -0.00048 -0.00259 0.31388 D4 -2.55102 -0.00810 -0.00025 -0.00211 -0.00235 -2.55337 D5 2.93941 0.00803 -0.00170 0.00063 -0.00108 2.93833 D6 0.07193 0.00800 0.00017 -0.00100 -0.00084 0.07109 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003102 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-5.102520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021328 0.263834 0.096996 2 6 0 0.007655 -0.205719 1.077788 3 8 0 1.127811 -0.262066 1.685586 4 8 0 1.075739 0.298053 3.011314 5 7 0 -1.102211 -0.128451 1.793368 6 1 0 -1.990997 0.089774 1.376648 7 1 0 -0.930858 -0.055426 2.798377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087784 0.000000 3 O 2.029953 1.275673 0.000000 4 O 3.114158 2.265638 1.440139 0.000000 5 N 2.049360 1.322811 2.236620 2.531554 0.000000 6 H 2.355292 2.042362 3.153759 3.481434 1.005593 7 H 2.868210 1.965660 2.349281 2.048590 1.022124 6 7 6 H 0.000000 7 H 1.779407 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): 18.8473637 7.5858061 5.5468871 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1784976898 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= 6.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000364 -0.001102 -0.000098 Rot= 1.000000 0.000205 -0.000111 -0.000020 Ang= 0.03 deg. 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) = -245.042205376 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0033 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 1 0.005540350 -0.026115351 -0.012677381 2 6 -0.010057157 0.028218251 0.021263717 3 8 0.009751838 0.017052698 -0.016438535 4 8 -0.005245430 -0.019147080 0.007859236 5 7 0.000017190 0.000003037 -0.000003541 6 1 0.000004284 0.000004911 0.000008190 7 1 -0.000011074 -0.000016467 -0.000011686 ------------------------------------------------------------------- Cartesian Forces: Max 0.028218251 RMS 0.012601959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036429105 RMS 0.010130499 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.64D-07 DEPred=-5.10D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.76D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35972 R2 0.00475 0.79361 R3 0.00310 -0.02701 0.64064 R4 -0.01159 0.10642 0.01784 0.28907 R5 0.00086 0.00462 0.00438 0.00385 0.47231 R6 -0.00215 -0.01142 -0.00090 0.01253 -0.00005 A1 0.00269 -0.03660 0.00583 -0.03341 -0.00328 A2 -0.00059 -0.06277 0.01365 0.02207 0.00141 A3 -0.00087 0.09896 -0.00828 -0.01747 0.00066 A4 -0.00331 0.13405 -0.04237 0.06782 0.00333 A5 0.00167 0.00533 0.00370 0.00472 0.00127 A6 -0.00215 0.00610 -0.00711 -0.02635 -0.00569 A7 -0.00017 -0.00234 0.00878 0.01920 0.00610 D1 -0.00308 -0.00493 0.00617 0.01702 0.00304 D2 -0.00052 -0.01509 -0.00954 0.01761 -0.00140 D3 -0.00247 -0.01166 -0.00083 0.00643 0.00162 D4 -0.00268 -0.01380 -0.00351 0.01114 0.00094 D5 0.00248 0.01326 -0.00443 -0.00339 -0.00181 D6 0.00226 0.01112 -0.00711 0.00131 -0.00249 R6 A1 A2 A3 A4 R6 0.40818 A1 -0.00493 0.18531 A2 0.00340 0.01699 0.18547 A3 0.01240 -0.03882 -0.03995 0.29560 A4 0.01175 -0.06467 -0.08896 0.12052 0.50581 A5 -0.00130 -0.00169 -0.00343 0.00693 0.00654 A6 0.02376 0.00889 0.00674 -0.02305 -0.02036 A7 -0.02489 -0.01229 0.00059 0.02122 0.02104 D1 -0.01410 -0.01226 0.01065 0.00908 -0.00001 D2 -0.00357 0.01066 0.00071 0.00683 0.00095 D3 -0.00020 0.00251 0.00893 -0.00433 -0.00776 D4 -0.00679 0.00062 0.00852 0.00076 -0.00900 D5 0.00797 -0.00115 -0.00873 0.00782 0.00953 D6 0.00138 -0.00304 -0.00915 0.01291 0.00828 A5 A6 A7 D1 D2 A5 0.15905 A6 -0.00018 0.14623 A7 -0.00175 0.01347 0.13958 D1 0.00124 0.01111 -0.01029 0.04419 D2 -0.00066 0.00867 -0.00788 0.00454 0.04535 D3 -0.00201 0.00056 -0.00750 0.00224 0.00253 D4 0.00315 0.00774 -0.00245 0.00894 0.00754 D5 0.00039 -0.00589 -0.00029 0.00034 -0.00667 D6 0.00555 0.00128 0.00477 0.00705 -0.00167 D3 D4 D5 D6 D3 0.01841 D4 0.00271 0.02638 D5 -0.01357 -0.00012 0.02902 D6 -0.00076 -0.00495 0.01397 0.03829 ITU= 0 1 1 0 Eigenvalues --- 0.00656 0.02550 0.04898 0.11406 0.14284 Eigenvalues --- 0.16149 0.21415 0.30617 0.36188 0.41114 Eigenvalues --- 0.47221 0.49844 0.64171 0.928901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.99316641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41345 -0.63777 0.22432 Iteration 1 RMS(Cart)= 0.00032324 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05561 0.00001 0.00003 0.00000 0.00003 2.05564 R2 2.41067 -0.00004 -0.00010 -0.00000 -0.00010 2.41058 R3 2.49975 -0.00001 -0.00005 0.00001 -0.00005 2.49971 R4 2.72147 -0.00002 0.00018 -0.00009 0.00010 2.72156 R5 1.90030 -0.00001 0.00002 -0.00003 -0.00001 1.90028 R6 1.93153 -0.00001 -0.00010 0.00003 -0.00008 1.93146 A1 2.06241 -0.00205 0.00009 0.00011 0.00020 2.06262 A2 2.02659 0.00773 -0.00002 -0.00003 -0.00006 2.02654 A3 2.07325 0.00281 0.00018 -0.00007 0.00011 2.07335 A4 1.97107 -0.00002 -0.00008 0.00004 -0.00004 1.97103 A5 2.12947 0.00000 0.00008 -0.00005 0.00004 2.12951 A6 1.97731 0.00001 0.00019 -0.00000 0.00019 1.97751 A7 2.14139 -0.00001 -0.00018 0.00003 -0.00015 2.14124 D1 2.19912 0.03643 0.00000 0.00000 0.00000 2.19912 D2 -0.41477 0.01708 -0.00050 0.00003 -0.00049 -0.41525 D3 0.31388 -0.00805 -0.00056 -0.00009 -0.00064 0.31324 D4 -2.55337 -0.00806 -0.00091 -0.00002 -0.00093 -2.55430 D5 2.93833 0.00804 -0.00003 -0.00005 -0.00009 2.93825 D6 0.07109 0.00803 -0.00039 0.00003 -0.00037 0.07071 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.394104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2757 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3228 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4401 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0056 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0221 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1676 -DE/DX = -0.0021 ! ! A2 A(1,2,5) 116.1152 -DE/DX = 0.0077 ! ! A3 A(3,2,5) 118.7884 -DE/DX = 0.0028 ! ! A4 A(2,3,4) 112.9342 -DE/DX = 0.0 ! ! A5 A(2,5,6) 122.0099 -DE/DX = 0.0 ! ! A6 A(2,5,7) 113.2917 -DE/DX = 0.0 ! ! A7 A(6,5,7) 122.6925 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0001 -DE/DX = 0.0364 ! ! D2 D(5,2,3,4) -23.7643 -DE/DX = 0.0171 ! ! D3 D(1,2,5,6) 17.9839 -DE/DX = -0.0081 ! ! D4 D(1,2,5,7) -146.2974 -DE/DX = -0.0081 ! ! D5 D(3,2,5,6) 168.3542 -DE/DX = 0.008 ! ! D6 D(3,2,5,7) 4.0729 -DE/DX = 0.008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03115305 RMS(Int)= 0.02031529 Iteration 2 RMS(Cart)= 0.00092264 RMS(Int)= 0.02028602 Iteration 3 RMS(Cart)= 0.00002957 RMS(Int)= 0.02028601 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.02028601 Iteration 1 RMS(Cart)= 0.00975319 RMS(Int)= 0.00636846 Iteration 2 RMS(Cart)= 0.00305580 RMS(Int)= 0.00701690 Iteration 3 RMS(Cart)= 0.00095459 RMS(Int)= 0.00745302 Iteration 4 RMS(Cart)= 0.00029795 RMS(Int)= 0.00760716 Iteration 5 RMS(Cart)= 0.00009297 RMS(Int)= 0.00765687 Iteration 6 RMS(Cart)= 0.00002901 RMS(Int)= 0.00767253 Iteration 7 RMS(Cart)= 0.00000905 RMS(Int)= 0.00767743 Iteration 8 RMS(Cart)= 0.00000282 RMS(Int)= 0.00767896 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00767943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025409 0.293953 0.125792 2 6 0 0.008774 -0.235637 1.075484 3 8 0 1.118334 -0.301768 1.701378 4 8 0 1.079629 0.354747 2.982869 5 7 0 -1.101556 -0.137633 1.787770 6 1 0 -1.980861 0.117707 1.371954 7 1 0 -0.933101 -0.091369 2.794831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087911 0.000000 3 O 2.036051 1.275633 0.000000 4 O 3.063935 2.265700 1.440392 0.000000 5 N 2.026458 1.322796 2.227626 2.535403 0.000000 6 H 2.325462 2.042399 3.144756 3.466674 1.005623 7 H 2.845373 1.965730 2.334158 2.070134 1.022101 6 7 6 H 0.000000 7 H 1.779352 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): 18.8943653 7.5566521 5.5844203 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.2501769703 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= 6.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000798 -0.137378 -0.008932 Rot= 0.999823 0.018669 0.000116 0.002339 Ang= 2.16 deg. 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) = -245.033197939 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0032 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 1 0.007311205 -0.028163167 -0.017170616 2 6 -0.013608243 0.032807002 0.026013208 3 8 0.015291096 0.015478165 -0.022626053 4 8 -0.005966202 -0.019244655 0.012901840 5 7 -0.001296964 -0.001618690 0.000832035 6 1 -0.000367140 -0.000245273 0.000435694 7 1 -0.001363752 0.000986618 -0.000386108 ------------------------------------------------------------------- Cartesian Forces: Max 0.032807002 RMS 0.014873625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041976186 RMS 0.011742818 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35972 R2 0.00475 0.79361 R3 0.00310 -0.02701 0.64064 R4 -0.01159 0.10642 0.01784 0.28907 R5 0.00086 0.00462 0.00438 0.00385 0.47231 R6 -0.00215 -0.01142 -0.00090 0.01253 -0.00005 A1 0.00269 -0.03660 0.00583 -0.03341 -0.00328 A2 -0.00059 -0.06277 0.01365 0.02207 0.00141 A3 -0.00087 0.09896 -0.00828 -0.01747 0.00066 A4 -0.00331 0.13405 -0.04237 0.06782 0.00333 A5 0.00167 0.00533 0.00370 0.00472 0.00127 A6 -0.00215 0.00610 -0.00711 -0.02635 -0.00569 A7 -0.00017 -0.00234 0.00878 0.01920 0.00610 D1 -0.00308 -0.00493 0.00617 0.01702 0.00304 D2 -0.00052 -0.01509 -0.00954 0.01761 -0.00140 D3 -0.00247 -0.01166 -0.00083 0.00643 0.00162 D4 -0.00268 -0.01380 -0.00351 0.01114 0.00094 D5 0.00248 0.01326 -0.00443 -0.00339 -0.00181 D6 0.00226 0.01112 -0.00711 0.00131 -0.00249 R6 A1 A2 A3 A4 R6 0.40818 A1 -0.00493 0.18531 A2 0.00340 0.01699 0.18547 A3 0.01240 -0.03882 -0.03995 0.29560 A4 0.01175 -0.06467 -0.08896 0.12052 0.50581 A5 -0.00130 -0.00169 -0.00343 0.00693 0.00654 A6 0.02376 0.00889 0.00674 -0.02305 -0.02036 A7 -0.02489 -0.01229 0.00059 0.02122 0.02104 D1 -0.01410 -0.01226 0.01065 0.00908 -0.00001 D2 -0.00357 0.01066 0.00071 0.00683 0.00095 D3 -0.00020 0.00251 0.00893 -0.00433 -0.00776 D4 -0.00679 0.00062 0.00852 0.00076 -0.00900 D5 0.00797 -0.00115 -0.00873 0.00782 0.00953 D6 0.00138 -0.00304 -0.00915 0.01291 0.00828 A5 A6 A7 D1 D2 A5 0.15905 A6 -0.00018 0.14623 A7 -0.00175 0.01347 0.13958 D1 0.00124 0.01111 -0.01029 0.04419 D2 -0.00066 0.00867 -0.00788 0.00454 0.04535 D3 -0.00201 0.00056 -0.00750 0.00224 0.00253 D4 0.00315 0.00774 -0.00245 0.00894 0.00754 D5 0.00039 -0.00589 -0.00029 0.00034 -0.00667 D6 0.00555 0.00128 0.00477 0.00705 -0.00167 D3 D4 D5 D6 D3 0.01841 D4 0.00271 0.02638 D5 -0.01357 -0.00012 0.02902 D6 -0.00076 -0.00495 0.01397 0.03829 ITU= 0 Eigenvalues --- 0.00657 0.02560 0.04953 0.11411 0.14183 Eigenvalues --- 0.16127 0.21338 0.30650 0.36189 0.41113 Eigenvalues --- 0.47221 0.49829 0.64172 0.928681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86234483D-04 EMin= 6.56984227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02188543 RMS(Int)= 0.00031192 Iteration 2 RMS(Cart)= 0.00032299 RMS(Int)= 0.00010467 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010467 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000911 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 0.00105 0.00000 0.00307 0.00307 2.05892 R2 2.41060 0.00353 0.00000 -0.00176 -0.00176 2.40883 R3 2.49972 0.00295 0.00000 0.00467 0.00467 2.50439 R4 2.72195 0.00287 0.00000 0.01759 0.01759 2.73954 R5 1.90035 0.00008 0.00000 0.00071 0.00071 1.90106 R6 1.93149 -0.00056 0.00000 -0.00567 -0.00567 1.92582 A1 2.07246 -0.00334 0.00000 0.00422 0.00397 2.07642 A2 1.99064 0.00900 0.00000 0.00176 0.00149 1.99213 A3 2.05980 0.00683 0.00000 0.01499 0.01474 2.07454 A4 1.97091 0.00302 0.00000 0.00259 0.00259 1.97350 A5 2.12952 -0.00013 0.00000 -0.00383 -0.00387 2.12565 A6 1.97747 0.00137 0.00000 0.02081 0.02077 1.99825 A7 2.14126 -0.00127 0.00000 -0.02169 -0.02173 2.11953 D1 2.04204 0.04198 0.00000 0.00000 -0.00000 2.04204 D2 -0.48748 0.01750 0.00000 -0.03649 -0.03658 -0.52406 D3 0.34710 -0.00925 0.00000 -0.02537 -0.02539 0.32171 D4 -2.52043 -0.00893 0.00000 -0.00406 -0.00409 -2.52452 D5 2.90431 0.00994 0.00000 0.01003 0.01006 2.91437 D6 0.03678 0.01026 0.00000 0.03134 0.03136 0.06814 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.062971 0.001800 NO RMS Displacement 0.022041 0.001200 NO Predicted change in Energy=-1.402455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025837 0.296369 0.126479 2 6 0 0.011138 -0.226687 1.081535 3 8 0 1.123996 -0.309092 1.697664 4 8 0 1.112612 0.360811 2.983253 5 7 0 -1.106838 -0.144071 1.788385 6 1 0 -1.982836 0.113940 1.366379 7 1 0 -0.966424 -0.091271 2.796382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089535 0.000000 3 O 2.038951 1.274700 0.000000 4 O 3.075935 2.274847 1.449703 0.000000 5 N 2.030882 1.325267 2.238769 2.570715 0.000000 6 H 2.323894 2.042816 3.152953 3.501003 1.005997 7 H 2.857158 1.978551 2.371599 2.135810 1.019099 6 7 6 H 0.000000 7 H 1.766384 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): 18.9408683 7.3935570 5.5081073 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6869893022 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= 6.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.004041 -0.003796 0.002749 Rot= 0.999996 0.000578 -0.002643 0.000599 Ang= 0.32 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) = -245.033340909 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0033 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 1 0.006901865 -0.028103763 -0.015644144 2 6 -0.012838321 0.031168580 0.026767045 3 8 0.013103878 0.016631640 -0.021770962 4 8 -0.007192470 -0.019481811 0.010558848 5 7 -0.000280861 -0.000093691 -0.000059582 6 1 0.000036862 -0.000018728 -0.000173307 7 1 0.000269047 -0.000102227 0.000322102 ------------------------------------------------------------------- Cartesian Forces: Max 0.031168580 RMS 0.014475502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040525371 RMS 0.011218436 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-04 DEPred=-1.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 6.5942D-01 2.0393D-01 Trust test= 1.02D+00 RLast= 6.80D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35996 R2 0.00564 0.79692 R3 0.00359 -0.02512 0.64149 R4 -0.01269 0.10288 0.01430 0.28198 R5 0.00074 0.00420 0.00402 0.00344 0.47230 R6 -0.00360 -0.01641 -0.00483 0.01006 -0.00004 A1 0.00217 -0.03841 0.00449 -0.03374 -0.00323 A2 -0.00064 -0.06299 0.01358 0.02267 0.00147 A3 -0.00024 0.10135 -0.00708 -0.02114 0.00027 A4 -0.00190 0.13908 -0.03898 0.06628 0.00300 A5 0.00191 0.00614 0.00439 0.00549 0.00129 A6 -0.00117 0.00953 -0.00463 -0.02625 -0.00583 A7 -0.00143 -0.00674 0.00549 0.01828 0.00621 D1 -0.00089 0.00260 0.01208 0.02062 0.00301 D2 0.00079 -0.01074 -0.00576 0.02230 -0.00121 D3 -0.00248 -0.01173 -0.00077 0.00718 0.00168 D4 -0.00237 -0.01276 -0.00262 0.01212 0.00097 D5 0.00259 0.01374 -0.00431 -0.00499 -0.00196 D6 0.00270 0.01271 -0.00615 -0.00005 -0.00266 R6 A1 A2 A3 A4 R6 0.41009 A1 -0.00383 0.18583 A2 0.00398 0.01718 0.18547 A3 0.00801 -0.04035 -0.04007 0.29721 A4 0.00693 -0.06661 -0.08942 0.12455 0.51210 A5 -0.00135 -0.00180 -0.00354 0.00768 0.00720 A6 0.02130 0.00780 0.00639 -0.02019 -0.01649 A7 -0.02230 -0.01106 0.00106 0.01746 0.01634 D1 -0.01709 -0.01394 0.00977 0.01571 0.00732 D2 -0.00342 0.01023 0.00011 0.01093 0.00426 D3 0.00038 0.00269 0.00891 -0.00430 -0.00810 D4 -0.00686 0.00049 0.00838 0.00173 -0.00816 D5 0.00646 -0.00164 -0.00873 0.00806 0.01065 D6 -0.00078 -0.00384 -0.00926 0.01410 0.01059 A5 A6 A7 D1 D2 A5 0.15900 A6 0.00010 0.14847 A7 -0.00198 0.01086 0.14251 D1 0.00134 0.01488 -0.01427 0.04883 D2 -0.00100 0.00994 -0.00882 0.00443 0.04304 D3 -0.00213 0.00026 -0.00706 0.00136 0.00187 D4 0.00309 0.00809 -0.00275 0.00907 0.00710 D5 0.00068 -0.00501 -0.00149 0.00261 -0.00510 D6 0.00589 0.00282 0.00282 0.01031 0.00014 D3 D4 D5 D6 D3 0.01837 D4 0.00256 0.02631 D5 -0.01352 0.00025 0.02899 D6 -0.00082 -0.00452 0.01424 0.03905 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.02519 0.04578 0.12004 0.14230 Eigenvalues --- 0.16139 0.21231 0.30523 0.36240 0.41276 Eigenvalues --- 0.47233 0.49967 0.64188 0.935241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.10109646D-06 EMin= 6.72579432D-03 Quartic linear search produced a step of 0.02888. Iteration 1 RMS(Cart)= 0.00231991 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 -0.00001 0.00009 -0.00006 0.00003 2.05896 R2 2.40883 -0.00007 -0.00005 -0.00036 -0.00042 2.40842 R3 2.50439 0.00001 0.00013 -0.00033 -0.00019 2.50420 R4 2.73954 0.00042 0.00051 0.00171 0.00222 2.74176 R5 1.90106 0.00004 0.00002 0.00003 0.00005 1.90111 R6 1.92582 0.00035 -0.00016 0.00084 0.00067 1.92649 A1 2.07642 -0.00268 0.00011 -0.00123 -0.00113 2.07530 A2 1.99213 0.00945 0.00004 0.00261 0.00264 1.99477 A3 2.07454 0.00357 0.00043 0.00060 0.00101 2.07555 A4 1.97350 -0.00024 0.00007 -0.00077 -0.00070 1.97280 A5 2.12565 -0.00007 -0.00011 -0.00043 -0.00054 2.12512 A6 1.99825 -0.00019 0.00060 -0.00092 -0.00032 1.99793 A7 2.11953 0.00026 -0.00063 0.00133 0.00070 2.12023 D1 2.04204 0.04053 -0.00000 0.00000 -0.00000 2.04204 D2 -0.52406 0.01818 -0.00106 -0.00453 -0.00558 -0.52964 D3 0.32171 -0.00878 -0.00073 -0.00370 -0.00443 0.31728 D4 -2.52452 -0.00885 -0.00012 -0.00388 -0.00400 -2.52852 D5 2.91437 0.00878 0.00029 -0.00056 -0.00026 2.91410 D6 0.06814 0.00872 0.00091 -0.00074 0.00016 0.06830 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.005593 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-2.478929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024248 0.295815 0.126109 2 6 0 0.010595 -0.225607 1.082158 3 8 0 1.123466 -0.310249 1.697505 4 8 0 1.114221 0.363182 2.982594 5 7 0 -1.107690 -0.144380 1.788492 6 1 0 -1.983040 0.115469 1.366205 7 1 0 -0.967494 -0.094231 2.797015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089553 0.000000 3 O 2.038099 1.274480 0.000000 4 O 3.075737 2.275153 1.450879 0.000000 5 N 2.032519 1.325166 2.239162 2.573012 0.000000 6 H 2.325345 2.042449 3.152995 3.502443 1.006025 7 H 2.859299 1.978548 2.372278 2.139441 1.019455 6 7 6 H 0.000000 7 H 1.767067 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): 18.9382774 7.3839984 5.5047254 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6522188979 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= 6.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001466 -0.002404 -0.000026 Rot= 1.000000 0.000441 -0.000204 0.000058 Ang= 0.06 deg. 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) = -245.033344320 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0033 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 1 0.006594011 -0.028021504 -0.015491200 2 6 -0.012561590 0.030926765 0.026598792 3 8 0.013107951 0.016660307 -0.021576680 4 8 -0.007237722 -0.019499067 0.010504476 5 7 -0.000063059 -0.000006657 0.000041550 6 1 0.000006152 -0.000021463 -0.000078490 7 1 0.000154257 -0.000038382 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.030926765 RMS 0.014389702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040405147 RMS 0.011188437 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-06 DEPred=-2.48D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 6.5942D-01 2.7362D-02 Trust test= 1.38D+00 RLast= 9.12D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36020 R2 0.00571 0.79689 R3 0.00484 -0.02463 0.64788 R4 -0.01176 0.10566 0.01606 0.24908 R5 0.00083 0.00442 0.00427 0.00090 0.47210 R6 -0.00124 -0.01439 0.00579 -0.00542 -0.00105 A1 0.00046 -0.04030 -0.00267 -0.01704 -0.00206 A2 0.00171 -0.06007 0.02296 -0.00559 -0.00056 A3 0.00085 0.10198 -0.00179 -0.02216 0.00028 A4 -0.00164 0.13812 -0.03628 0.08324 0.00436 A5 0.00132 0.00564 0.00176 0.00916 0.00153 A6 -0.00114 0.00871 -0.00345 -0.01357 -0.00482 A7 -0.00081 -0.00551 0.00740 0.00355 0.00510 D1 0.00024 0.00284 0.01806 0.02450 0.00342 D2 -0.00076 -0.01224 -0.01247 0.03444 -0.00039 D3 -0.00279 -0.01214 -0.00199 0.01096 0.00195 D4 -0.00298 -0.01341 -0.00520 0.01781 0.00137 D5 0.00285 0.01417 -0.00336 -0.00895 -0.00225 D6 0.00266 0.01290 -0.00657 -0.00209 -0.00283 R6 A1 A2 A3 A4 R6 0.41807 A1 -0.00569 0.18354 A2 0.00304 0.02367 0.17122 A3 0.01537 -0.04486 -0.03465 0.30141 A4 0.02013 -0.07858 -0.07069 0.12800 0.50545 A5 -0.00341 -0.00125 -0.00345 0.00584 0.00399 A6 0.02996 -0.00037 0.01943 -0.01828 -0.02194 A7 -0.02730 -0.00480 -0.00999 0.01788 0.02445 D1 -0.00584 -0.02193 0.02069 0.02082 0.00872 D2 -0.00709 0.01005 0.00296 0.00643 -0.00526 D3 0.00060 0.00176 0.01090 -0.00500 -0.01060 D4 -0.00772 -0.00015 0.01040 0.00009 -0.01231 D5 0.00567 -0.00032 -0.01127 0.00853 0.01311 D6 -0.00265 -0.00223 -0.01177 0.01362 0.01140 A5 A6 A7 D1 D2 A5 0.15954 A6 -0.00199 0.14415 A7 -0.00081 0.01680 0.13623 D1 -0.00144 0.01514 -0.01143 0.05430 D2 -0.00002 0.00358 -0.00455 -0.00283 0.04434 D3 -0.00216 -0.00148 -0.00556 -0.00005 0.00143 D4 0.00333 0.00527 -0.00065 0.00621 0.00718 D5 0.00085 -0.00327 -0.00315 0.00377 -0.00431 D6 0.00634 0.00348 0.00176 0.01003 0.00144 D3 D4 D5 D6 D3 0.01810 D4 0.00227 0.02614 D5 -0.01318 0.00068 0.02860 D6 -0.00049 -0.00395 0.01395 0.03899 ITU= 1 1 0 Eigenvalues --- 0.00668 0.02426 0.04140 0.10667 0.14757 Eigenvalues --- 0.16223 0.18194 0.28545 0.36173 0.41822 Eigenvalues --- 0.47206 0.50530 0.64820 0.935451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.17125316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40773 -0.40773 Iteration 1 RMS(Cart)= 0.00108203 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 -0.00003 0.00001 -0.00006 -0.00004 2.05891 R2 2.40842 -0.00003 -0.00017 -0.00004 -0.00021 2.40821 R3 2.50420 -0.00010 -0.00008 -0.00033 -0.00041 2.50379 R4 2.74176 0.00030 0.00091 0.00119 0.00209 2.74385 R5 1.90111 0.00002 0.00002 0.00002 0.00004 1.90115 R6 1.92649 0.00002 0.00027 -0.00010 0.00017 1.92666 A1 2.07530 -0.00245 -0.00046 -0.00037 -0.00083 2.07446 A2 1.99477 0.00911 0.00108 0.00041 0.00147 1.99624 A3 2.07555 0.00348 0.00041 -0.00002 0.00039 2.07594 A4 1.97280 -0.00021 -0.00029 -0.00070 -0.00099 1.97181 A5 2.12512 0.00001 -0.00022 0.00028 0.00006 2.12517 A6 1.99793 -0.00016 -0.00013 -0.00103 -0.00116 1.99677 A7 2.12023 0.00015 0.00029 0.00114 0.00143 2.12166 D1 2.04204 0.04041 -0.00000 0.00000 0.00000 2.04204 D2 -0.52964 0.01838 -0.00228 -0.00012 -0.00241 -0.53205 D3 0.31728 -0.00875 -0.00181 0.00145 -0.00035 0.31693 D4 -2.52852 -0.00876 -0.00163 -0.00014 -0.00177 -2.53029 D5 2.91410 0.00876 -0.00011 0.00136 0.00124 2.91535 D6 0.06830 0.00875 0.00007 -0.00023 -0.00017 0.06813 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002252 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-1.004586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023281 0.295687 0.125964 2 6 0 0.010139 -0.225113 1.082377 3 8 0 1.123013 -0.311168 1.697298 4 8 0 1.114106 0.364308 2.982566 5 7 0 -1.108014 -0.144073 1.788532 6 1 0 -1.983397 0.115781 1.366268 7 1 0 -0.966755 -0.095423 2.797073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089530 0.000000 3 O 2.037487 1.274371 0.000000 4 O 3.075473 2.275276 1.451985 0.000000 5 N 2.033264 1.324948 2.239135 2.573322 0.000000 6 H 2.326536 2.042299 3.153038 3.502672 1.006045 7 H 2.859708 1.977706 2.371324 2.139098 1.019547 6 7 6 H 0.000000 7 H 1.767872 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): 18.9268723 7.3830696 5.5042704 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6382542341 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= 6.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000628 -0.001197 -0.000042 Rot= 1.000000 0.000226 -0.000023 0.000097 Ang= 0.03 deg. 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) = -245.033345456 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0033 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 1 0.006406123 -0.027985579 -0.015464859 2 6 -0.012319461 0.030848023 0.026406657 3 8 0.013083796 0.016718984 -0.021283805 4 8 -0.007222235 -0.019568875 0.010346451 5 7 0.000023274 -0.000022618 0.000003607 6 1 0.000002666 -0.000006729 -0.000000403 7 1 0.000025836 0.000016794 -0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.030848023 RMS 0.014326029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040355075 RMS 0.011176692 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-06 DEPred=-1.00D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-03 DXNew= 6.5942D-01 1.4272D-02 Trust test= 1.13D+00 RLast= 4.76D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35984 R2 0.00534 0.79779 R3 0.00285 -0.02879 0.64075 R4 -0.01088 0.10542 0.02356 0.23136 R5 0.00077 0.00395 0.00487 0.00070 0.47226 R6 -0.00248 -0.02032 0.00518 -0.01155 -0.00077 A1 0.00184 -0.03393 -0.00355 -0.01280 -0.00298 A2 0.00084 -0.06679 0.02726 -0.01902 -0.00001 A3 -0.00144 0.09645 -0.00755 -0.01209 0.00161 A4 -0.00388 0.13519 -0.04646 0.10096 0.00526 A5 0.00185 0.00733 0.00252 0.00708 0.00116 A6 -0.00201 0.00852 -0.00964 -0.00627 -0.00492 A7 -0.00051 -0.00765 0.01276 -0.00615 0.00525 D1 -0.00175 -0.00418 0.01404 0.01892 0.00366 D2 0.00060 -0.00681 -0.01186 0.03562 -0.00120 D3 -0.00271 -0.01216 -0.00163 0.01004 0.00189 D4 -0.00252 -0.01171 -0.00505 0.01626 0.00095 D5 0.00268 0.01408 -0.00399 -0.00807 -0.00214 D6 0.00288 0.01454 -0.00741 -0.00185 -0.00308 R6 A1 A2 A3 A4 R6 0.42120 A1 -0.00766 0.18799 A2 0.00496 0.02081 0.16962 A3 0.01597 -0.04991 -0.02659 0.29982 A4 0.02037 -0.08143 -0.06104 0.11906 0.48811 A5 -0.00478 0.00100 -0.00655 0.00549 0.00576 A6 0.02885 0.00151 0.02124 -0.02597 -0.03162 A7 -0.02563 -0.00671 -0.01177 0.02506 0.03373 D1 -0.00591 -0.02110 0.01995 0.01808 0.00603 D2 -0.00903 0.01399 -0.00078 0.00379 -0.00511 D3 0.00098 0.00180 0.01077 -0.00487 -0.01011 D4 -0.00904 0.00237 0.00747 -0.00121 -0.01157 D5 0.00440 0.00005 -0.01189 0.00846 0.01278 D6 -0.00561 0.00062 -0.01520 0.01211 0.01132 A5 A6 A7 D1 D2 A5 0.15992 A6 -0.00019 0.14042 A7 -0.00295 0.01999 0.13353 D1 -0.00204 0.01262 -0.00979 0.04947 D2 0.00151 0.00627 -0.00736 -0.00218 0.04749 D3 -0.00224 -0.00110 -0.00579 0.00035 0.00136 D4 0.00392 0.00679 -0.00248 0.00551 0.00904 D5 0.00096 -0.00377 -0.00318 0.00230 -0.00390 D6 0.00711 0.00412 0.00012 0.00746 0.00378 D3 D4 D5 D6 D3 0.01812 D4 0.00226 0.02694 D5 -0.01327 0.00068 0.02879 D6 -0.00063 -0.00315 0.01423 0.04021 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.02678 0.04006 0.09642 0.14886 Eigenvalues --- 0.16185 0.17452 0.27605 0.36046 0.42002 Eigenvalues --- 0.47171 0.50173 0.64214 0.931981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.54912038D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00105 0.08482 -0.08587 Iteration 1 RMS(Cart)= 0.00042927 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000500 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R2 2.40821 0.00003 -0.00004 0.00009 0.00005 2.40827 R3 2.50379 -0.00005 -0.00002 -0.00013 -0.00014 2.50365 R4 2.74385 0.00010 0.00019 0.00039 0.00058 2.74444 R5 1.90115 -0.00000 0.00000 -0.00001 -0.00001 1.90114 R6 1.92666 -0.00000 0.00006 0.00005 0.00011 1.92677 A1 2.07446 -0.00232 -0.00010 -0.00005 -0.00014 2.07432 A2 1.99624 0.00894 0.00023 0.00017 0.00039 1.99663 A3 2.07594 0.00345 0.00009 -0.00021 -0.00013 2.07581 A4 1.97181 -0.00009 -0.00006 -0.00028 -0.00034 1.97147 A5 2.12517 0.00001 -0.00005 0.00003 -0.00002 2.12515 A6 1.99677 -0.00003 -0.00003 -0.00054 -0.00056 1.99620 A7 2.12166 0.00002 0.00006 0.00024 0.00030 2.12197 D1 2.04204 0.04036 -0.00000 0.00000 0.00000 2.04204 D2 -0.53205 0.01846 -0.00048 0.00015 -0.00035 -0.53240 D3 0.31693 -0.00876 -0.00038 -0.00004 -0.00041 0.31651 D4 -2.53029 -0.00874 -0.00035 0.00090 0.00056 -2.52973 D5 2.91535 0.00876 -0.00002 -0.00021 -0.00024 2.91511 D6 0.06813 0.00878 0.00001 0.00073 0.00074 0.06887 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.032785D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2744 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3249 -DE/DX = 0.0 ! ! R4 R(3,4) 1.452 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.006 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0195 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.8579 -DE/DX = -0.0023 ! ! A2 A(1,2,5) 114.3763 -DE/DX = 0.0089 ! ! A3 A(3,2,5) 118.9425 -DE/DX = 0.0034 ! ! A4 A(2,3,4) 112.9765 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 121.7635 -DE/DX = 0.0 ! ! A6 A(2,5,7) 114.4064 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.5624 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 117.0001 -DE/DX = 0.0404 ! ! D2 D(5,2,3,4) -30.4843 -DE/DX = 0.0185 ! ! D3 D(1,2,5,6) 18.1587 -DE/DX = -0.0088 ! ! D4 D(1,2,5,7) -144.975 -DE/DX = -0.0087 ! ! D5 D(3,2,5,6) 167.0372 -DE/DX = 0.0088 ! ! D6 D(3,2,5,7) 3.9036 -DE/DX = 0.0088 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03090592 RMS(Int)= 0.02013779 Iteration 2 RMS(Cart)= 0.00094650 RMS(Int)= 0.02010859 Iteration 3 RMS(Cart)= 0.00003320 RMS(Int)= 0.02010858 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.02010858 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.02010858 Iteration 1 RMS(Cart)= 0.00948934 RMS(Int)= 0.00620137 Iteration 2 RMS(Cart)= 0.00291910 RMS(Int)= 0.00682698 Iteration 3 RMS(Cart)= 0.00089566 RMS(Int)= 0.00723981 Iteration 4 RMS(Cart)= 0.00027462 RMS(Int)= 0.00738290 Iteration 5 RMS(Cart)= 0.00008418 RMS(Int)= 0.00742819 Iteration 6 RMS(Cart)= 0.00002580 RMS(Int)= 0.00744220 Iteration 7 RMS(Cart)= 0.00000791 RMS(Int)= 0.00744651 Iteration 8 RMS(Cart)= 0.00000242 RMS(Int)= 0.00744783 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00744824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026524 0.325277 0.157972 2 6 0 0.011057 -0.254074 1.080068 3 8 0 1.111613 -0.348330 1.715695 4 8 0 1.119946 0.416822 2.950270 5 7 0 -1.107808 -0.153159 1.782397 6 1 0 -1.972620 0.141791 1.361343 7 1 0 -0.969852 -0.128327 2.792333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089643 0.000000 3 O 2.043429 1.274413 0.000000 4 O 3.019884 2.275389 1.452481 0.000000 5 N 2.009187 1.324880 2.228984 2.579088 0.000000 6 H 2.295443 2.042253 3.142972 3.487735 1.006073 7 H 2.834692 1.977333 2.353730 2.165499 1.019617 6 7 6 H 0.000000 7 H 1.768118 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): 18.9946489 7.3463162 5.5429580 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7086379736 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= 6.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001808 -0.133959 -0.009739 Rot= 0.999832 0.018194 -0.000000 0.002379 Ang= 2.10 deg. 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) = -245.023621357 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0032 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 1 0.008223835 -0.029505579 -0.020316507 2 6 -0.015722896 0.036214588 0.031918504 3 8 0.018630520 0.012905435 -0.027487746 4 8 -0.007913680 -0.018065910 0.015137445 5 7 -0.001447786 -0.001976133 0.000645840 6 1 -0.000468785 -0.000132505 0.000391353 7 1 -0.001301208 0.000560104 -0.000288889 ------------------------------------------------------------------- Cartesian Forces: Max 0.036214588 RMS 0.016654379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044993767 RMS 0.012532951 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35984 R2 0.00534 0.79779 R3 0.00285 -0.02879 0.64075 R4 -0.01088 0.10542 0.02356 0.23136 R5 0.00077 0.00395 0.00487 0.00070 0.47226 R6 -0.00248 -0.02032 0.00518 -0.01155 -0.00077 A1 0.00184 -0.03393 -0.00355 -0.01280 -0.00298 A2 0.00084 -0.06679 0.02726 -0.01902 -0.00001 A3 -0.00144 0.09645 -0.00755 -0.01209 0.00161 A4 -0.00388 0.13519 -0.04646 0.10096 0.00526 A5 0.00185 0.00733 0.00252 0.00708 0.00116 A6 -0.00201 0.00852 -0.00964 -0.00627 -0.00492 A7 -0.00051 -0.00765 0.01276 -0.00615 0.00525 D1 -0.00175 -0.00418 0.01404 0.01892 0.00366 D2 0.00060 -0.00681 -0.01186 0.03562 -0.00120 D3 -0.00271 -0.01216 -0.00163 0.01004 0.00189 D4 -0.00252 -0.01171 -0.00505 0.01626 0.00095 D5 0.00268 0.01408 -0.00399 -0.00807 -0.00214 D6 0.00288 0.01454 -0.00741 -0.00185 -0.00308 R6 A1 A2 A3 A4 R6 0.42120 A1 -0.00766 0.18799 A2 0.00496 0.02081 0.16962 A3 0.01597 -0.04991 -0.02659 0.29982 A4 0.02037 -0.08143 -0.06104 0.11906 0.48811 A5 -0.00478 0.00100 -0.00655 0.00549 0.00576 A6 0.02885 0.00151 0.02124 -0.02597 -0.03162 A7 -0.02563 -0.00671 -0.01177 0.02506 0.03373 D1 -0.00591 -0.02110 0.01995 0.01808 0.00603 D2 -0.00903 0.01399 -0.00078 0.00379 -0.00511 D3 0.00098 0.00180 0.01077 -0.00487 -0.01011 D4 -0.00904 0.00237 0.00747 -0.00121 -0.01157 D5 0.00440 0.00005 -0.01189 0.00846 0.01278 D6 -0.00561 0.00062 -0.01520 0.01211 0.01132 A5 A6 A7 D1 D2 A5 0.15992 A6 -0.00019 0.14042 A7 -0.00295 0.01999 0.13353 D1 -0.00204 0.01262 -0.00979 0.04947 D2 0.00151 0.00627 -0.00736 -0.00218 0.04749 D3 -0.00224 -0.00110 -0.00579 0.00035 0.00136 D4 0.00392 0.00679 -0.00248 0.00551 0.00904 D5 0.00096 -0.00377 -0.00318 0.00230 -0.00390 D6 0.00711 0.00412 0.00012 0.00746 0.00378 D3 D4 D5 D6 D3 0.01812 D4 0.00226 0.02694 D5 -0.01327 0.00068 0.02879 D6 -0.00063 -0.00315 0.01423 0.04021 ITU= 0 Eigenvalues --- 0.00670 0.02700 0.04054 0.09654 0.14836 Eigenvalues --- 0.16066 0.17456 0.27677 0.36046 0.42002 Eigenvalues --- 0.47170 0.50138 0.64214 0.931691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.64452036D-04 EMin= 6.70191963D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03304148 RMS(Int)= 0.00081415 Iteration 2 RMS(Cart)= 0.00072048 RMS(Int)= 0.00041250 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00041250 Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002295 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00122 0.00000 0.00371 0.00371 2.06284 R2 2.40829 0.00348 0.00000 -0.00471 -0.00471 2.40358 R3 2.50366 0.00300 0.00000 0.00190 0.00190 2.50556 R4 2.74479 0.00330 0.00000 0.03864 0.03864 2.78343 R5 1.90120 0.00020 0.00000 0.00126 0.00126 1.90246 R6 1.92680 -0.00045 0.00000 -0.00549 -0.00549 1.92131 A1 2.08424 -0.00358 0.00000 0.00990 0.00884 2.09308 A2 1.95948 0.01051 0.00000 0.01096 0.00992 1.96940 A3 2.06069 0.00783 0.00000 0.02356 0.02260 2.08329 A4 1.97135 0.00228 0.00000 -0.00540 -0.00540 1.96595 A5 2.12516 -0.00006 0.00000 -0.00420 -0.00424 2.12092 A6 1.99618 0.00133 0.00000 0.02031 0.02027 2.01644 A7 2.12199 -0.00121 0.00000 -0.02160 -0.02164 2.10035 D1 1.88496 0.04499 0.00000 0.00000 0.00000 1.88496 D2 -0.60280 0.01725 0.00000 -0.07591 -0.07613 -0.67893 D3 0.34977 -0.01015 0.00000 -0.05962 -0.05977 0.29001 D4 -2.49647 -0.01017 0.00000 -0.03637 -0.03652 -2.53300 D5 2.88179 0.01071 0.00000 0.01032 0.01048 2.89227 D6 0.03555 0.01069 0.00000 0.03357 0.03372 0.06927 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.088217 0.001800 NO RMS Displacement 0.033322 0.001200 NO Predicted change in Energy=-2.774749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023877 0.323744 0.156496 2 6 0 0.012695 -0.237061 1.092319 3 8 0 1.115380 -0.363714 1.713466 4 8 0 1.166628 0.439199 2.947251 5 7 0 -1.117105 -0.161406 1.782099 6 1 0 -1.974799 0.147647 1.355050 7 1 0 -1.013112 -0.148409 2.793395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091607 0.000000 3 O 2.048087 1.271920 0.000000 4 O 3.036272 2.286845 1.472929 0.000000 5 N 2.018192 1.325883 2.242683 2.633200 0.000000 6 H 2.296440 2.041362 3.152643 3.533931 1.006739 7 H 2.855652 1.988416 2.396473 2.262791 1.016713 6 7 6 H 0.000000 7 H 1.755371 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): 19.0428406 7.1103973 5.4387837 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8765709423 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= 7.44D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.007482 -0.019502 0.003858 Rot= 0.999986 0.003577 -0.003599 0.001256 Ang= 0.60 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) = -245.023957601 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0033 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 1 0.007049547 -0.028790986 -0.017651312 2 6 -0.013692975 0.034085873 0.031298600 3 8 0.015758288 0.012970591 -0.025680304 4 8 -0.009194552 -0.017597984 0.012022293 5 7 -0.000079860 -0.000245850 -0.000484578 6 1 -0.000015302 0.000015596 -0.000134183 7 1 0.000174853 -0.000437240 0.000629484 ------------------------------------------------------------------- Cartesian Forces: Max 0.034085873 RMS 0.015637063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041909887 RMS 0.011575325 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-04 DEPred=-2.77D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 6.5942D-01 3.6897D-01 Trust test= 1.21D+00 RLast= 1.23D-01 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36012 R2 0.00823 0.81362 R3 0.00450 -0.01820 0.64752 R4 -0.00984 0.11435 0.02888 0.23503 R5 0.00066 0.00388 0.00472 0.00044 0.47223 R6 -0.00437 -0.02780 -0.00040 -0.01698 -0.00093 A1 0.00095 -0.03741 -0.00616 -0.01536 -0.00306 A2 0.00137 -0.06423 0.02904 -0.01743 -0.00000 A3 -0.00005 0.10747 -0.00087 -0.00732 0.00132 A4 0.00033 0.15389 -0.03309 0.11333 0.00547 A5 0.00217 0.00820 0.00327 0.00794 0.00121 A6 -0.00091 0.01431 -0.00573 -0.00292 -0.00493 A7 -0.00131 -0.01258 0.00958 -0.00869 0.00532 D1 0.00229 0.01322 0.02661 0.03071 0.00390 D2 0.00382 0.00157 -0.00440 0.04424 -0.00061 D3 -0.00309 -0.01479 -0.00327 0.00881 0.00194 D4 -0.00188 -0.01080 -0.00392 0.01788 0.00112 D5 0.00322 0.01826 -0.00145 -0.00624 -0.00224 D6 0.00443 0.02224 -0.00210 0.00283 -0.00306 R6 A1 A2 A3 A4 R6 0.42365 A1 -0.00655 0.18849 A2 0.00388 0.02031 0.17002 A3 0.00949 -0.05296 -0.02465 0.30597 A4 0.01318 -0.08474 -0.05821 0.13402 0.50771 A5 -0.00485 0.00097 -0.00645 0.00648 0.00627 A6 0.02620 0.00028 0.02217 -0.02185 -0.02491 A7 -0.02308 -0.00552 -0.01259 0.02188 0.02758 D1 -0.01235 -0.02406 0.02255 0.03228 0.02389 D2 -0.00951 0.01386 0.00016 0.01374 -0.00048 D3 0.00243 0.00249 0.01032 -0.00644 -0.01354 D4 -0.00848 0.00266 0.00749 0.00058 -0.01199 D5 0.00197 -0.00110 -0.01116 0.01081 0.01841 D6 -0.00895 -0.00093 -0.01399 0.01783 0.01996 A5 A6 A7 D1 D2 A5 0.15986 A6 0.00010 0.14253 A7 -0.00328 0.01818 0.13502 D1 -0.00164 0.01884 -0.01556 0.06569 D2 0.00090 0.00907 -0.01066 0.00135 0.04074 D3 -0.00245 -0.00207 -0.00501 -0.00288 -0.00072 D4 0.00367 0.00705 -0.00296 0.00490 0.00636 D5 0.00133 -0.00221 -0.00439 0.00764 -0.00019 D6 0.00744 0.00691 -0.00234 0.01543 0.00690 D3 D4 D5 D6 D3 0.01852 D4 0.00191 0.02610 D5 -0.01387 0.00134 0.02969 D6 -0.00196 -0.00298 0.01639 0.04388 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01953 0.03677 0.10319 0.14882 Eigenvalues --- 0.16194 0.17395 0.27634 0.36065 0.42326 Eigenvalues --- 0.47183 0.50544 0.65116 0.968861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.08147015D-05 EMin= 6.82031959D-03 Quartic linear search produced a step of 0.36748. Iteration 1 RMS(Cart)= 0.01930228 RMS(Int)= 0.00041293 Iteration 2 RMS(Cart)= 0.00027937 RMS(Int)= 0.00030236 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030236 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00010 0.00136 -0.00044 0.00093 2.06376 R2 2.40358 -0.00052 -0.00173 -0.00225 -0.00398 2.39960 R3 2.50556 -0.00010 0.00070 -0.00367 -0.00297 2.50259 R4 2.78343 0.00016 0.01420 0.00879 0.02299 2.80643 R5 1.90246 0.00007 0.00046 0.00014 0.00060 1.90306 R6 1.92131 0.00064 -0.00202 0.00229 0.00027 1.92158 A1 2.09308 -0.00310 0.00325 -0.00149 0.00096 2.09404 A2 1.96940 0.00996 0.00365 0.00809 0.01101 1.98042 A3 2.08329 0.00411 0.00831 0.00304 0.01065 2.09394 A4 1.96595 -0.00123 -0.00198 -0.00792 -0.00991 1.95604 A5 2.12092 -0.00003 -0.00156 0.00073 -0.00084 2.12008 A6 2.01644 -0.00007 0.00745 -0.00458 0.00286 2.01930 A7 2.10035 0.00019 -0.00795 0.00495 -0.00302 2.09733 D1 1.88496 0.04191 0.00000 0.00000 -0.00000 1.88496 D2 -0.67893 0.01771 -0.02798 -0.02104 -0.04905 -0.72798 D3 0.29001 -0.00933 -0.02196 -0.01925 -0.04136 0.24864 D4 -2.53300 -0.00967 -0.01342 -0.02387 -0.03745 -2.57045 D5 2.89227 0.00931 0.00385 -0.00248 0.00153 2.89380 D6 0.06927 0.00897 0.01239 -0.00710 0.00544 0.07471 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.043958 0.001800 NO RMS Displacement 0.019391 0.001200 NO Predicted change in Energy=-4.800537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017679 0.319400 0.154999 2 6 0 0.011691 -0.227196 1.100011 3 8 0 1.113477 -0.374498 1.713847 4 8 0 1.184123 0.458378 2.941380 5 7 0 -1.122032 -0.163666 1.781505 6 1 0 -1.974891 0.159252 1.354283 7 1 0 -1.028878 -0.171670 2.794052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092097 0.000000 3 O 2.047197 1.269813 0.000000 4 O 3.037690 2.288067 1.485096 0.000000 5 N 2.024468 1.324311 2.246449 2.655297 0.000000 6 H 2.301002 2.039732 3.154710 3.547918 1.007056 7 H 2.868496 1.988879 2.407834 2.305653 1.016855 6 7 6 H 0.000000 7 H 1.754248 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): 19.0410739 7.0196236 5.4068598 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5621296228 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= 7.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.006407 -0.020368 0.000543 Rot= 0.999992 0.003723 -0.001528 0.000785 Ang= 0.47 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) = -245.024026037 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0033 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 1 0.005721663 -0.027822900 -0.016267434 2 6 -0.011949173 0.032794271 0.029139021 3 8 0.015242345 0.011985008 -0.024112448 4 8 -0.009329631 -0.016791260 0.011199031 5 7 0.000191358 0.000172333 -0.000033323 6 1 0.000033223 -0.000027330 -0.000059591 7 1 0.000090216 -0.000310122 0.000134745 ------------------------------------------------------------------- Cartesian Forces: Max 0.032794271 RMS 0.014785436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040006703 RMS 0.011067248 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.84D-05 DEPred=-4.80D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 6.5942D-01 2.4109D-01 Trust test= 1.43D+00 RLast= 8.04D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36036 R2 0.00995 0.81864 R3 0.00561 -0.01383 0.65089 R4 -0.00783 0.12244 0.03509 0.24714 R5 0.00076 0.00449 0.00513 0.00126 0.47227 R6 -0.00445 -0.02637 0.00023 -0.01541 -0.00089 A1 0.00024 -0.04096 -0.00871 -0.02052 -0.00339 A2 0.00258 -0.05603 0.03445 -0.00638 0.00062 A3 0.00174 0.11652 0.00557 0.00508 0.00207 A4 0.00405 0.16120 -0.02533 0.12868 0.00685 A5 0.00225 0.00808 0.00331 0.00803 0.00124 A6 -0.00057 0.01575 -0.00466 -0.00105 -0.00482 A7 -0.00155 -0.01370 0.00877 -0.01002 0.00524 D1 0.00590 0.02810 0.03799 0.05357 0.00546 D2 0.00535 0.00184 -0.00255 0.04831 -0.00006 D3 -0.00368 -0.01821 -0.00562 0.00416 0.00167 D4 -0.00204 -0.01407 -0.00572 0.01431 0.00099 D5 0.00399 0.02213 0.00132 -0.00085 -0.00191 D6 0.00563 0.02627 0.00122 0.00930 -0.00259 R6 A1 A2 A3 A4 R6 0.42346 A1 -0.00710 0.19067 A2 0.00451 0.01586 0.17847 A3 0.01040 -0.05796 -0.01463 0.31800 A4 0.01784 -0.09231 -0.03912 0.15256 0.51523 A5 -0.00468 0.00087 -0.00607 0.00674 0.00569 A6 0.02629 -0.00044 0.02363 -0.01994 -0.02240 A7 -0.02306 -0.00506 -0.01348 0.02055 0.02567 D1 -0.00911 -0.03398 0.04384 0.05549 0.05329 D2 -0.00677 0.01123 0.00802 0.02005 -0.00447 D3 0.00213 0.00437 0.00665 -0.01081 -0.02101 D4 -0.00812 0.00387 0.00583 -0.00209 -0.02052 D5 0.00240 -0.00329 -0.00674 0.01604 0.02640 D6 -0.00784 -0.00379 -0.00756 0.02476 0.02690 A5 A6 A7 D1 D2 A5 0.15982 A6 0.00012 0.14289 A7 -0.00330 0.01789 0.13525 D1 -0.00144 0.02216 -0.01780 0.10954 D2 0.00040 0.00971 -0.01119 0.00964 0.03521 D3 -0.00257 -0.00274 -0.00458 -0.01172 -0.00354 D4 0.00341 0.00659 -0.00270 -0.00183 0.00203 D5 0.00143 -0.00140 -0.00495 0.01778 0.00252 D6 0.00741 0.00793 -0.00308 0.02767 0.00809 D3 D4 D5 D6 D3 0.02011 D4 0.00277 0.02583 D5 -0.01578 0.00015 0.03197 D6 -0.00461 -0.00531 0.01939 0.04720 ITU= 1 1 0 Eigenvalues --- 0.00672 0.01265 0.03791 0.10276 0.14950 Eigenvalues --- 0.16488 0.17411 0.27581 0.36074 0.42173 Eigenvalues --- 0.47186 0.51554 0.65615 0.990951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46756070D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31773 -0.31773 Iteration 1 RMS(Cart)= 0.00808421 RMS(Int)= 0.00009422 Iteration 2 RMS(Cart)= 0.00005831 RMS(Int)= 0.00006887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006887 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06376 -0.00000 0.00029 0.00001 0.00031 2.06407 R2 2.39960 -0.00055 -0.00126 0.00007 -0.00119 2.39841 R3 2.50259 -0.00026 -0.00094 -0.00074 -0.00168 2.50090 R4 2.80643 -0.00060 0.00731 -0.00063 0.00668 2.81310 R5 1.90306 -0.00001 0.00019 -0.00009 0.00010 1.90316 R6 1.92158 0.00014 0.00009 -0.00029 -0.00021 1.92137 A1 2.09404 -0.00258 0.00031 -0.00218 -0.00205 2.09199 A2 1.98042 0.00860 0.00350 0.00152 0.00487 1.98529 A3 2.09394 0.00323 0.00338 0.00097 0.00421 2.09815 A4 1.95604 -0.00154 -0.00315 -0.00373 -0.00688 1.94916 A5 2.12008 -0.00000 -0.00027 0.00180 0.00149 2.12158 A6 2.01930 -0.00006 0.00091 0.00077 0.00164 2.02094 A7 2.09733 0.00013 -0.00096 0.00259 0.00159 2.09892 D1 1.88496 0.04001 -0.00000 0.00000 -0.00000 1.88495 D2 -0.72798 0.01778 -0.01558 -0.00107 -0.01664 -0.74462 D3 0.24864 -0.00888 -0.01314 0.00926 -0.00392 0.24472 D4 -2.57045 -0.00914 -0.01190 -0.00860 -0.02055 -2.59099 D5 2.89380 0.00890 0.00049 0.00926 0.00979 2.90359 D6 0.07471 0.00865 0.00173 -0.00860 -0.00683 0.06788 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.020042 0.001800 NO RMS Displacement 0.008091 0.001200 NO Predicted change in Energy=-1.190422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.012988 0.317952 0.154981 2 6 0 0.011152 -0.223265 1.103416 3 8 0 1.112834 -0.379778 1.713843 4 8 0 1.188917 0.465762 2.936666 5 7 0 -1.123210 -0.160068 1.782146 6 1 0 -1.976234 0.161673 1.354242 7 1 0 -1.034659 -0.182276 2.794784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092259 0.000000 3 O 2.045570 1.269181 0.000000 4 O 3.033842 2.285321 1.488631 0.000000 5 N 2.027008 1.323422 2.247850 2.659043 0.000000 6 H 2.305859 2.039802 3.156711 3.551720 1.007109 7 H 2.874474 1.989001 2.412295 2.320425 1.016744 6 7 6 H 0.000000 7 H 1.754999 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): 19.0285890 7.0025526 5.4042438 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5012822359 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.003075 -0.009342 -0.000486 Rot= 0.999998 0.001880 -0.000610 0.000903 Ang= 0.25 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) = -245.024039951 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0033 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 1 0.004931124 -0.027424625 -0.015770621 2 6 -0.011110524 0.032419476 0.027781184 3 8 0.014920263 0.011411723 -0.023404067 4 8 -0.009070594 -0.016287402 0.011366161 5 7 0.000235961 -0.000104090 0.000012440 6 1 0.000110311 0.000046242 -0.000004236 7 1 -0.000016542 -0.000061324 0.000019139 ------------------------------------------------------------------- Cartesian Forces: Max 0.032419476 RMS 0.014390508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039285187 RMS 0.010871050 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-05 DEPred=-1.19D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 6.5942D-01 9.5175D-02 Trust test= 1.17D+00 RLast= 3.17D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36002 R2 0.00825 0.80849 R3 0.00480 -0.02414 0.64684 R4 -0.00909 0.10834 0.02722 0.23463 R5 0.00080 0.00290 0.00546 0.00105 0.47262 R6 -0.00427 -0.02491 0.00284 -0.01138 -0.00021 A1 0.00084 -0.03498 -0.01103 -0.02263 -0.00527 A2 0.00110 -0.06210 0.03939 0.00109 0.00371 A3 0.00016 0.10303 0.00259 -0.00084 0.00350 A4 0.00215 0.13517 -0.04452 0.09929 0.00479 A5 0.00202 0.00792 0.00382 0.00902 0.00150 A6 -0.00145 0.01613 -0.00697 -0.00256 -0.00546 A7 -0.00158 -0.00976 0.01100 -0.00535 0.00546 D1 0.00270 0.00536 0.03546 0.04911 0.00901 D2 0.00425 -0.00703 -0.00757 0.04153 -0.00006 D3 -0.00303 -0.01562 -0.00467 0.00494 0.00141 D4 -0.00185 -0.01226 -0.00862 0.01088 -0.00034 D5 0.00337 0.01595 0.00062 -0.00284 -0.00105 D6 0.00455 0.01932 -0.00333 0.00310 -0.00280 R6 A1 A2 A3 A4 R6 0.42375 A1 -0.00958 0.19700 A2 0.00733 0.00864 0.18261 A3 0.01427 -0.06256 -0.00874 0.31615 A4 0.02533 -0.09399 -0.02311 0.13807 0.44670 A5 -0.00466 0.00083 -0.00714 0.00677 0.00864 A6 0.02520 0.00500 0.01356 -0.02628 -0.02001 A7 -0.02398 -0.00420 -0.01679 0.02177 0.03782 D1 -0.00124 -0.04525 0.05733 0.05634 0.04106 D2 -0.00379 0.00943 0.01336 0.01654 -0.01965 D3 0.00142 0.00426 0.00771 -0.00922 -0.02060 D4 -0.00910 0.00769 0.00249 -0.00607 -0.02633 D5 0.00437 -0.00644 -0.00249 0.01648 0.02052 D6 -0.00614 -0.00301 -0.00771 0.01962 0.01479 A5 A6 A7 D1 D2 A5 0.15955 A6 -0.00098 0.14235 A7 -0.00389 0.01727 0.13362 D1 -0.00160 0.00822 -0.01668 0.12171 D2 0.00101 0.00814 -0.00809 0.00911 0.03282 D3 -0.00224 -0.00088 -0.00456 -0.00963 -0.00323 D4 0.00360 0.01011 -0.00125 -0.00967 -0.00003 D5 0.00156 -0.00454 -0.00449 0.02087 0.00149 D6 0.00740 0.00645 -0.00118 0.02083 0.00469 D3 D4 D5 D6 D3 0.01940 D4 0.00274 0.02783 D5 -0.01532 -0.00226 0.03283 D6 -0.00346 -0.00568 0.01738 0.04367 ITU= 1 1 1 0 Eigenvalues --- 0.00605 0.01230 0.03727 0.10054 0.15109 Eigenvalues --- 0.16557 0.17397 0.26700 0.36051 0.41529 Eigenvalues --- 0.47166 0.50084 0.65123 0.936631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.16967577D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79883 0.42365 -0.22247 Iteration 1 RMS(Cart)= 0.00315775 RMS(Int)= 0.00005707 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00005642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005642 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06407 -0.00000 0.00014 -0.00009 0.00005 2.06412 R2 2.39841 -0.00011 -0.00065 0.00048 -0.00016 2.39824 R3 2.50090 -0.00027 -0.00032 -0.00060 -0.00092 2.49998 R4 2.81310 -0.00038 0.00377 -0.00202 0.00175 2.81486 R5 1.90316 -0.00008 0.00011 -0.00019 -0.00008 1.90308 R6 1.92137 0.00002 0.00010 -0.00002 0.00008 1.92145 A1 2.09199 -0.00214 0.00063 -0.00103 -0.00056 2.09144 A2 1.98529 0.00788 0.00147 0.00080 0.00214 1.98743 A3 2.09815 0.00299 0.00152 -0.00027 0.00112 2.09927 A4 1.94916 -0.00078 -0.00082 -0.00204 -0.00286 1.94630 A5 2.12158 -0.00009 -0.00049 -0.00023 -0.00071 2.12086 A6 2.02094 0.00006 0.00031 -0.00054 -0.00022 2.02072 A7 2.09892 0.00003 -0.00099 0.00071 -0.00027 2.09865 D1 1.88495 0.03929 0.00000 0.00000 0.00000 1.88496 D2 -0.74462 0.01778 -0.00756 0.00093 -0.00663 -0.75125 D3 0.24472 -0.00885 -0.00841 -0.00077 -0.00922 0.23550 D4 -2.59099 -0.00885 -0.00420 -0.00067 -0.00490 -2.59589 D5 2.90359 0.00874 -0.00163 -0.00210 -0.00369 2.89990 D6 0.06788 0.00875 0.00259 -0.00199 0.00063 0.06850 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.007826 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-2.402847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011893 0.317003 0.154879 2 6 0 0.010858 -0.222313 1.104462 3 8 0 1.112583 -0.381113 1.714042 4 8 0 1.188897 0.468906 2.934873 5 7 0 -1.123679 -0.161254 1.782142 6 1 0 -1.975185 0.165187 1.354872 7 1 0 -1.035770 -0.186417 2.794807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092286 0.000000 3 O 2.045190 1.269095 0.000000 4 O 3.032052 2.283848 1.489559 0.000000 5 N 2.028000 1.322933 2.248075 2.659680 0.000000 6 H 2.305981 2.038929 3.156226 3.549657 1.007068 7 H 2.875931 1.988463 2.412754 2.323405 1.016785 6 7 6 H 0.000000 7 H 1.754862 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): 19.0224301 7.0004942 5.4061371 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4973384038 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= 7.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001204 -0.004169 -0.000359 Rot= 1.000000 0.000652 -0.000114 -0.000126 Ang= 0.08 deg. 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) = -245.024042329 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0033 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 1 0.004697898 -0.027248829 -0.015587461 2 6 -0.010603093 0.032182460 0.027301178 3 8 0.014749323 0.011156035 -0.023297411 4 8 -0.008929493 -0.016057259 0.011523704 5 7 0.000136119 -0.000037838 0.000085820 6 1 -0.000001112 0.000005658 0.000003389 7 1 -0.000049641 -0.000000228 -0.000029220 ------------------------------------------------------------------- Cartesian Forces: Max 0.032182460 RMS 0.014236431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039030750 RMS 0.010802662 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.38D-06 DEPred=-2.40D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 6.5942D-01 4.0907D-02 Trust test= 9.90D-01 RLast= 1.36D-02 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35993 R2 0.00785 0.81008 R3 0.00342 -0.02554 0.64523 R4 -0.01097 0.10144 0.01721 0.21480 R5 0.00039 0.00316 0.00671 0.00021 0.47354 R6 -0.00445 -0.02771 -0.00015 -0.01259 -0.00116 A1 0.00239 -0.02420 0.00035 -0.01277 -0.00242 A2 -0.00076 -0.07567 0.02483 -0.00434 -0.00099 A3 -0.00197 0.09205 -0.01146 -0.01872 0.00063 A4 -0.00110 0.11994 -0.06494 0.05940 0.00295 A5 0.00231 0.00695 0.00184 0.00476 0.00118 A6 -0.00044 0.01880 -0.00707 -0.00262 -0.00611 A7 -0.00074 -0.01189 0.00714 -0.00735 0.00378 D1 -0.00181 -0.01989 0.00770 0.02541 0.00233 D2 0.00281 -0.01422 -0.01402 0.03429 -0.00093 D3 -0.00271 -0.01163 0.00133 0.00931 0.00337 D4 -0.00109 -0.00777 -0.00392 0.01364 0.00102 D5 0.00219 0.01197 -0.00343 -0.00848 -0.00151 D6 0.00381 0.01583 -0.00868 -0.00415 -0.00386 R6 A1 A2 A3 A4 R6 0.42548 A1 -0.01318 0.20017 A2 0.01386 0.00213 0.18862 A3 0.01581 -0.05721 -0.01182 0.30068 A4 0.02423 -0.08121 -0.01999 0.10855 0.36309 A5 -0.00443 -0.00084 0.00084 0.00726 -0.00382 A6 0.02487 0.00475 0.01726 -0.02416 -0.02404 A7 -0.02156 -0.01237 0.00146 0.02844 0.03039 D1 0.00661 -0.04527 0.05829 0.03611 0.01381 D2 -0.00189 0.00938 0.01524 0.01087 -0.03088 D3 -0.00038 0.00574 0.00378 -0.00738 -0.01454 D4 -0.01077 0.00863 0.00237 -0.00361 -0.02564 D5 0.00455 -0.00259 -0.00856 0.00906 0.01292 D6 -0.00584 0.00029 -0.00998 0.01283 0.00182 A5 A6 A7 D1 D2 A5 0.15549 A6 -0.00294 0.14339 A7 -0.00744 0.01544 0.13296 D1 0.00623 0.01243 0.00666 0.09998 D2 0.00068 0.00659 -0.00539 0.00555 0.03220 D3 -0.00326 -0.00247 -0.00926 -0.01036 -0.00266 D4 0.00098 0.00881 -0.00691 -0.00686 -0.00017 D5 0.00295 -0.00366 -0.00159 0.00750 -0.00086 D6 0.00719 0.00762 0.00077 0.01099 0.00163 D3 D4 D5 D6 D3 0.02102 D4 0.00327 0.02723 D5 -0.01329 0.00015 0.02937 D6 -0.00253 -0.00439 0.01430 0.04094 ITU= 1 1 1 1 0 Eigenvalues --- 0.00752 0.01062 0.03593 0.10478 0.15193 Eigenvalues --- 0.16671 0.17520 0.25220 0.36048 0.39592 Eigenvalues --- 0.45880 0.47402 0.65059 0.905201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.11626154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20735 -0.11162 -0.10302 0.00729 Iteration 1 RMS(Cart)= 0.00123967 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 -0.00000 0.00003 -0.00003 0.00001 2.06413 R2 2.39824 0.00001 -0.00012 0.00023 0.00011 2.39835 R3 2.49998 -0.00004 -0.00033 -0.00003 -0.00036 2.49962 R4 2.81486 -0.00018 0.00084 -0.00040 0.00043 2.81529 R5 1.90308 0.00000 -0.00001 0.00004 0.00003 1.90311 R6 1.92145 -0.00003 -0.00001 -0.00010 -0.00010 1.92134 A1 2.09144 -0.00204 -0.00032 0.00028 -0.00004 2.09140 A2 1.98743 0.00758 0.00083 -0.00016 0.00066 1.98808 A3 2.09927 0.00301 0.00056 -0.00007 0.00048 2.09975 A4 1.94630 -0.00043 -0.00118 -0.00068 -0.00186 1.94444 A5 2.12086 -0.00003 0.00000 -0.00016 -0.00016 2.12071 A6 2.02072 0.00006 0.00009 0.00039 0.00048 2.02120 A7 2.09865 -0.00003 0.00012 -0.00025 -0.00014 2.09851 D1 1.88496 0.03903 -0.00000 0.00000 0.00000 1.88496 D2 -0.75125 0.01776 -0.00261 -0.00002 -0.00264 -0.75389 D3 0.23550 -0.00877 -0.00199 -0.00001 -0.00198 0.23352 D4 -2.59589 -0.00878 -0.00271 0.00009 -0.00261 -2.59851 D5 2.89990 0.00877 0.00016 0.00017 0.00033 2.90023 D6 0.06850 0.00876 -0.00056 0.00027 -0.00030 0.06820 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-5.407059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011420 0.316785 0.154919 2 6 0 0.010882 -0.221785 1.104941 3 8 0 1.112717 -0.381980 1.714074 4 8 0 1.188650 0.470053 2.933806 5 7 0 -1.123637 -0.161139 1.782318 6 1 0 -1.974871 0.166088 1.355070 7 1 0 -1.036510 -0.188021 2.794950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092290 0.000000 3 O 2.045219 1.269151 0.000000 4 O 3.030820 2.282657 1.489789 0.000000 5 N 2.028266 1.322744 2.248268 2.659135 0.000000 6 H 2.306125 2.038683 3.156337 3.548615 1.007084 7 H 2.876700 1.988543 2.413523 2.324582 1.016730 6 7 6 H 0.000000 7 H 1.754756 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): 19.0158632 7.0023723 5.4082934 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5016332941 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= 7.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000365 -0.001809 -0.000232 Rot= 1.000000 0.000302 -0.000049 0.000042 Ang= 0.04 deg. 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) = -245.024042913 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0033 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 1 0.004608658 -0.027174487 -0.015518112 2 6 -0.010381739 0.032046733 0.027134567 3 8 0.014572733 0.011063277 -0.023307170 4 8 -0.008811763 -0.015926210 0.011664929 5 7 0.000037955 -0.000030804 0.000032683 6 1 -0.000003055 -0.000002113 0.000009499 7 1 -0.000022789 0.000023604 -0.000016396 ------------------------------------------------------------------- Cartesian Forces: Max 0.032046733 RMS 0.014170584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038921774 RMS 0.010773114 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.84D-07 DEPred=-5.41D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.76D-03 DXMaxT set to 3.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35996 R2 0.00862 0.81486 R3 0.00441 -0.01988 0.65060 R4 -0.01023 0.10935 0.02077 0.21783 R5 0.00073 0.00433 0.00810 0.00066 0.47399 R6 -0.00495 -0.02914 -0.00294 -0.01748 -0.00154 A1 0.00383 -0.01886 0.00788 0.00549 -0.00219 A2 -0.00329 -0.08597 0.01808 -0.02034 -0.00000 A3 -0.00272 0.09203 -0.01354 -0.02993 0.00151 A4 -0.00067 0.12852 -0.07116 0.04301 0.00100 A5 0.00149 0.00613 0.00005 0.00321 0.00089 A6 -0.00125 0.01752 -0.00675 0.00017 -0.00579 A7 -0.00241 -0.01633 0.00067 -0.01487 0.00259 D1 -0.00520 -0.03159 -0.00046 0.00320 0.00404 D2 0.00178 -0.01839 -0.01751 0.02959 -0.00118 D3 -0.00180 -0.00908 0.00371 0.01391 0.00328 D4 -0.00044 -0.00503 -0.00178 0.02097 0.00053 D5 0.00210 0.01208 -0.00226 -0.00996 -0.00060 D6 0.00346 0.01613 -0.00775 -0.00290 -0.00335 R6 A1 A2 A3 A4 R6 0.42532 A1 -0.01221 0.19894 A2 0.01592 -0.00599 0.19770 A3 0.01267 -0.04856 -0.01506 0.29003 A4 0.01503 -0.04756 -0.03301 0.07964 0.29019 A5 -0.00518 0.00359 -0.00529 0.00160 -0.00630 A6 0.02536 0.00507 0.00957 -0.02553 -0.01141 A7 -0.02141 -0.00998 -0.00077 0.02065 0.02232 D1 0.00723 -0.04813 0.06310 0.02559 -0.01364 D2 -0.00093 0.00849 0.01641 0.00793 -0.03556 D3 -0.00045 0.00550 0.00482 -0.00400 -0.01036 D4 -0.01081 0.01080 -0.00236 -0.00216 -0.01534 D5 0.00396 -0.00185 -0.00912 0.00822 0.00885 D6 -0.00640 0.00345 -0.01631 0.01005 0.00388 A5 A6 A7 D1 D2 A5 0.15393 A6 -0.00474 0.13869 A7 -0.00917 0.01374 0.13375 D1 -0.00330 0.00245 -0.00011 0.09480 D2 0.00009 0.00507 -0.00424 0.00442 0.03267 D3 -0.00112 -0.00008 -0.00800 -0.00632 -0.00225 D4 0.00365 0.01064 -0.00509 -0.01013 -0.00051 D5 0.00098 -0.00536 -0.00470 0.00575 -0.00204 D6 0.00575 0.00537 -0.00180 0.00194 -0.00030 D3 D4 D5 D6 D3 0.01976 D4 0.00310 0.02934 D5 -0.01212 -0.00022 0.02993 D6 -0.00027 -0.00249 0.01333 0.03962 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00669 0.01201 0.03620 0.10826 0.15201 Eigenvalues --- 0.17006 0.18928 0.23736 0.34472 0.36085 Eigenvalues --- 0.43607 0.47383 0.65929 0.905811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.28483626D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.99847 0.05979 -0.05826 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021227 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R2 2.39835 0.00003 -0.00001 0.00008 0.00007 2.39842 R3 2.49962 0.00000 -0.00005 -0.00001 -0.00006 2.49956 R4 2.81529 -0.00001 0.00010 0.00003 0.00013 2.81542 R5 1.90311 -0.00000 -0.00000 0.00001 0.00001 1.90312 R6 1.92134 -0.00002 0.00000 -0.00003 -0.00002 1.92132 A1 2.09140 -0.00203 -0.00003 0.00013 0.00010 2.09149 A2 1.98808 0.00746 0.00012 -0.00004 0.00008 1.98816 A3 2.09975 0.00305 0.00006 -0.00003 0.00003 2.09978 A4 1.94444 -0.00012 -0.00016 -0.00035 -0.00051 1.94393 A5 2.12071 -0.00000 -0.00004 -0.00006 -0.00010 2.12061 A6 2.02120 0.00002 -0.00001 0.00010 0.00008 2.02128 A7 2.09851 -0.00002 -0.00002 -0.00011 -0.00013 2.09838 D1 1.88496 0.03892 0.00000 0.00000 0.00000 1.88496 D2 -0.75389 0.01774 -0.00038 -0.00008 -0.00048 -0.75437 D3 0.23352 -0.00875 -0.00053 0.00003 -0.00049 0.23302 D4 -2.59851 -0.00874 -0.00028 0.00030 0.00003 -2.59848 D5 2.90023 0.00876 -0.00022 0.00019 -0.00003 2.90019 D6 0.06820 0.00877 0.00004 0.00046 0.00049 0.06869 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.918228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2692 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3227 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0071 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0167 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8283 -DE/DX = -0.002 ! ! A2 A(1,2,5) 113.9087 -DE/DX = 0.0075 ! ! A3 A(3,2,5) 120.3069 -DE/DX = 0.003 ! ! A4 A(2,3,4) 111.4083 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 121.5076 -DE/DX = 0.0 ! ! A6 A(2,5,7) 115.806 -DE/DX = 0.0 ! ! A7 A(6,5,7) 120.2355 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0001 -DE/DX = 0.0389 ! ! D2 D(5,2,3,4) -43.1947 -DE/DX = 0.0177 ! ! D3 D(1,2,5,6) 13.3796 -DE/DX = -0.0088 ! ! D4 D(1,2,5,7) -148.8836 -DE/DX = -0.0087 ! ! D5 D(3,2,5,6) 166.1708 -DE/DX = 0.0088 ! ! D6 D(3,2,5,7) 3.9076 -DE/DX = 0.0088 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03146875 RMS(Int)= 0.02011552 Iteration 2 RMS(Cart)= 0.00098855 RMS(Int)= 0.02008521 Iteration 3 RMS(Cart)= 0.00003354 RMS(Int)= 0.02008520 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.02008520 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.02008520 Iteration 1 RMS(Cart)= 0.00961989 RMS(Int)= 0.00618313 Iteration 2 RMS(Cart)= 0.00295168 RMS(Int)= 0.00680649 Iteration 3 RMS(Cart)= 0.00090401 RMS(Int)= 0.00721703 Iteration 4 RMS(Cart)= 0.00027674 RMS(Int)= 0.00735909 Iteration 5 RMS(Cart)= 0.00008470 RMS(Int)= 0.00740398 Iteration 6 RMS(Cart)= 0.00002593 RMS(Int)= 0.00741785 Iteration 7 RMS(Cart)= 0.00000793 RMS(Int)= 0.00742211 Iteration 8 RMS(Cart)= 0.00000243 RMS(Int)= 0.00742341 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00742381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010620 0.346969 0.190044 2 6 0 0.011188 -0.249066 1.105248 3 8 0 1.099391 -0.415325 1.736951 4 8 0 1.203884 0.518170 2.893632 5 7 0 -1.126122 -0.170327 1.776000 6 1 0 -1.964643 0.189501 1.349747 7 1 0 -1.047267 -0.219921 2.788456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092397 0.000000 3 O 2.050887 1.269203 0.000000 4 O 2.968791 2.282431 1.490048 0.000000 5 N 2.006788 1.322718 2.239299 2.674333 0.000000 6 H 2.277699 2.038634 3.147069 3.539938 1.007117 7 H 2.854425 1.988558 2.398329 2.371396 1.016732 6 7 6 H 0.000000 7 H 1.754733 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): 19.1776084 6.9277268 5.4357661 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5167100480 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.005509 -0.134426 -0.009383 Rot= 0.999827 0.018392 -0.000786 0.002693 Ang= 2.13 deg. 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) = -245.014905385 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0032 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 1 0.006173342 -0.028272776 -0.020259363 2 6 -0.013076378 0.040634187 0.034083531 3 8 0.018760818 0.002306377 -0.029025040 4 8 -0.009469192 -0.011541263 0.015220719 5 7 -0.000776528 -0.002950548 -0.000035007 6 1 -0.000591194 -0.000049612 0.000166638 7 1 -0.001020867 -0.000126366 -0.000151479 ------------------------------------------------------------------- Cartesian Forces: Max 0.040634187 RMS 0.016757039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041352394 RMS 0.011561422 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35996 R2 0.00862 0.81486 R3 0.00441 -0.01988 0.65060 R4 -0.01023 0.10935 0.02077 0.21783 R5 0.00073 0.00433 0.00810 0.00066 0.47399 R6 -0.00495 -0.02914 -0.00294 -0.01748 -0.00154 A1 0.00383 -0.01886 0.00788 0.00549 -0.00219 A2 -0.00329 -0.08597 0.01808 -0.02034 -0.00000 A3 -0.00272 0.09203 -0.01354 -0.02993 0.00151 A4 -0.00067 0.12852 -0.07116 0.04301 0.00100 A5 0.00149 0.00613 0.00005 0.00321 0.00089 A6 -0.00125 0.01752 -0.00675 0.00017 -0.00579 A7 -0.00241 -0.01633 0.00067 -0.01487 0.00259 D1 -0.00520 -0.03159 -0.00046 0.00320 0.00404 D2 0.00178 -0.01839 -0.01751 0.02959 -0.00118 D3 -0.00180 -0.00908 0.00371 0.01391 0.00328 D4 -0.00044 -0.00503 -0.00178 0.02097 0.00053 D5 0.00210 0.01208 -0.00226 -0.00996 -0.00060 D6 0.00346 0.01613 -0.00775 -0.00290 -0.00335 R6 A1 A2 A3 A4 R6 0.42532 A1 -0.01221 0.19894 A2 0.01592 -0.00599 0.19770 A3 0.01267 -0.04856 -0.01506 0.29003 A4 0.01503 -0.04756 -0.03301 0.07964 0.29019 A5 -0.00518 0.00359 -0.00529 0.00160 -0.00630 A6 0.02536 0.00507 0.00957 -0.02553 -0.01141 A7 -0.02141 -0.00998 -0.00077 0.02065 0.02232 D1 0.00723 -0.04813 0.06310 0.02559 -0.01364 D2 -0.00093 0.00849 0.01641 0.00793 -0.03556 D3 -0.00045 0.00550 0.00482 -0.00400 -0.01036 D4 -0.01081 0.01080 -0.00236 -0.00216 -0.01534 D5 0.00396 -0.00185 -0.00912 0.00822 0.00885 D6 -0.00640 0.00345 -0.01631 0.01005 0.00388 A5 A6 A7 D1 D2 A5 0.15393 A6 -0.00474 0.13869 A7 -0.00917 0.01374 0.13375 D1 -0.00330 0.00245 -0.00011 0.09480 D2 0.00009 0.00507 -0.00424 0.00442 0.03267 D3 -0.00112 -0.00008 -0.00800 -0.00632 -0.00225 D4 0.00365 0.01064 -0.00509 -0.01013 -0.00051 D5 0.00098 -0.00536 -0.00470 0.00575 -0.00204 D6 0.00575 0.00537 -0.00180 0.00194 -0.00030 D3 D4 D5 D6 D3 0.01976 D4 0.00310 0.02934 D5 -0.01212 -0.00022 0.02993 D6 -0.00027 -0.00249 0.01333 0.03962 ITU= 0 Eigenvalues --- 0.00682 0.01208 0.03616 0.10826 0.15202 Eigenvalues --- 0.16868 0.18758 0.23757 0.34447 0.36086 Eigenvalues --- 0.43596 0.47383 0.65927 0.905681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.54612298D-03 EMin= 6.82139182D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09153551 RMS(Int)= 0.03307294 Iteration 2 RMS(Cart)= 0.04386731 RMS(Int)= 0.00666711 Iteration 3 RMS(Cart)= 0.00128256 RMS(Int)= 0.00649187 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00649187 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00649187 Iteration 1 RMS(Cart)= 0.00011079 RMS(Int)= 0.00006583 Iteration 2 RMS(Cart)= 0.00003509 RMS(Int)= 0.00007260 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00007720 Iteration 4 RMS(Cart)= 0.00000352 RMS(Int)= 0.00007884 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007938 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 0.00142 0.00000 0.00856 0.00856 2.07289 R2 2.39845 0.00231 0.00000 -0.01988 -0.01988 2.37857 R3 2.49957 0.00186 0.00000 -0.01949 -0.01949 2.48008 R4 2.81578 0.00392 0.00000 0.14456 0.14456 2.96034 R5 1.90317 0.00040 0.00000 0.00336 0.00336 1.90653 R6 1.92135 -0.00022 0.00000 -0.00719 -0.00719 1.91415 A1 2.10084 -0.00326 0.00000 0.02877 0.01217 2.11301 A2 1.95541 0.00947 0.00000 0.05500 0.03911 1.99452 A3 2.08589 0.00679 0.00000 0.07807 0.06216 2.14805 A4 1.94381 -0.00139 0.00000 -0.09106 -0.09106 1.85275 A5 2.12061 0.00001 0.00000 -0.00819 -0.00822 2.11240 A6 2.02125 0.00106 0.00000 0.04014 0.04012 2.06137 A7 2.09840 -0.00088 0.00000 -0.02900 -0.02902 2.06938 D1 1.72788 0.04135 0.00000 0.00000 -0.00000 1.72788 D2 -0.82456 0.01358 0.00000 -0.32519 -0.32444 -1.14900 D3 0.26757 -0.01059 0.00000 -0.23959 -0.24180 0.02578 D4 -2.56393 -0.01113 0.00000 -0.24517 -0.24738 -2.81131 D5 2.86560 0.01105 0.00000 0.05117 0.05338 2.91898 D6 0.03409 0.01050 0.00000 0.04559 0.04780 0.08188 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.269391 0.001800 NO RMS Displacement 0.130038 0.001200 NO Predicted change in Energy=-2.223224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.019011 0.329399 0.200593 2 6 0 0.013144 -0.181682 1.171166 3 8 0 1.087793 -0.483322 1.752914 4 8 0 1.331654 0.633171 2.824378 5 7 0 -1.152051 -0.179567 1.775084 6 1 0 -1.960087 0.244478 1.344818 7 1 0 -1.173653 -0.362477 2.771125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096928 0.000000 3 O 2.052441 1.258685 0.000000 4 O 2.949501 2.266178 1.566544 0.000000 5 N 2.027179 1.312402 2.260456 2.816088 0.000000 6 H 2.287638 2.026180 3.160033 3.629840 1.008893 7 H 2.916980 2.000260 2.483042 2.696426 1.012927 6 7 6 H 0.000000 7 H 1.738167 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): 19.4567779 6.3731363 5.2610689 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.7762826431 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.039619 -0.146228 0.007912 Rot= 0.999559 0.026559 -0.011084 0.007275 Ang= 3.40 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) = -245.018605409 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0033 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 1 0.001370323 -0.015969591 -0.009044252 2 6 -0.003290973 0.035942379 0.015160166 3 8 0.016106892 -0.011045749 -0.008825446 4 8 -0.010776396 -0.004885572 0.000592422 5 7 -0.004522024 -0.002635008 0.001792117 6 1 -0.000062863 -0.000603614 -0.000747129 7 1 0.001175041 -0.000802845 0.001072121 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942379 RMS 0.010923117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019828895 RMS 0.007514892 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-03 DEPred=-2.22D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 6.5942D-01 1.5537D+00 Trust test= 1.66D+00 RLast= 5.18D-01 DXMaxT set to 6.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36556 R2 -0.00999 0.85702 R3 -0.01271 0.02094 0.68981 R4 0.05287 -0.06824 -0.14589 0.87651 R5 0.00268 -0.00186 0.00237 0.02219 0.47466 R6 -0.01524 -0.00076 0.02376 -0.12396 -0.00505 A1 -0.01272 0.02914 0.05275 -0.16957 -0.00786 A2 0.02728 -0.17022 -0.06121 0.29585 0.01040 A3 0.05769 -0.07253 -0.16863 0.59168 0.02203 A4 0.13905 -0.23850 -0.41881 1.45863 0.04825 A5 -0.00046 0.01294 0.00628 -0.01933 0.00021 A6 0.01635 -0.03010 -0.05167 0.18075 0.00019 A7 -0.01675 0.02589 0.04006 -0.16761 -0.00233 D1 0.15345 -0.47470 -0.41673 1.65378 0.05811 D2 0.06944 -0.19669 -0.18632 0.71602 0.02171 D3 -0.03451 0.08321 0.09029 -0.32794 -0.00788 D4 -0.03069 0.08265 0.08020 -0.29902 -0.00983 D5 0.02910 -0.06854 -0.07735 0.27947 0.00868 D6 0.03292 -0.06909 -0.08744 0.30839 0.00674 R6 A1 A2 A3 A4 R6 0.44251 A1 0.01614 0.24536 A2 -0.03514 -0.09017 0.34932 A3 -0.08764 -0.21419 0.28281 0.87505 A4 -0.21296 -0.42584 0.64399 1.40781 3.29508 A5 -0.00149 0.00948 -0.01624 -0.02006 -0.05662 A6 -0.00377 -0.04307 0.09607 0.14432 0.37395 A7 0.00334 0.03047 -0.07428 -0.12405 -0.30862 D1 -0.25950 -0.48708 0.85512 1.58227 3.52887 D2 -0.11151 -0.17490 0.34474 0.65213 1.42235 D3 0.05483 0.09634 -0.15930 -0.32668 -0.74535 D4 0.04100 0.09565 -0.15622 -0.30490 -0.70667 D5 -0.04298 -0.07842 0.13027 0.28274 0.63752 D6 -0.05681 -0.07911 0.13335 0.30452 0.67620 A5 A6 A7 D1 D2 A5 0.15461 A6 -0.01106 0.18799 A7 -0.00408 -0.02833 0.16898 D1 -0.06004 0.45462 -0.38321 4.23033 D2 -0.02427 0.19199 -0.16465 1.72228 0.74000 D3 0.01057 -0.09383 0.07126 -0.86300 -0.35864 D4 0.01442 -0.07735 0.06885 -0.81246 -0.33564 D5 -0.00859 0.07448 -0.07135 0.73189 0.30264 D6 -0.00474 0.09095 -0.07375 0.78244 0.32564 D3 D4 D5 D6 D3 0.19718 D4 0.16915 0.18444 D5 -0.16228 -0.14019 0.15595 D6 -0.16181 -0.15340 0.14953 0.18645 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00933 0.03445 0.11998 0.15145 Eigenvalues --- 0.17061 0.19394 0.30464 0.36014 0.43395 Eigenvalues --- 0.47358 0.63838 0.86080 4.565851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.76099600D-04 EMin= 4.57952490D-04 Quartic linear search produced a step of 0.91114. Iteration 1 RMS(Cart)= 0.09892791 RMS(Int)= 0.05531745 Iteration 2 RMS(Cart)= 0.07715304 RMS(Int)= 0.01558100 Iteration 3 RMS(Cart)= 0.00359208 RMS(Int)= 0.01494749 Iteration 4 RMS(Cart)= 0.00000884 RMS(Int)= 0.01494748 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.01494748 Iteration 1 RMS(Cart)= 0.00221715 RMS(Int)= 0.00118729 Iteration 2 RMS(Cart)= 0.00072758 RMS(Int)= 0.00131161 Iteration 3 RMS(Cart)= 0.00023869 RMS(Int)= 0.00139915 Iteration 4 RMS(Cart)= 0.00007829 RMS(Int)= 0.00143180 Iteration 5 RMS(Cart)= 0.00002568 RMS(Int)= 0.00144288 Iteration 6 RMS(Cart)= 0.00000842 RMS(Int)= 0.00144656 Iteration 7 RMS(Cart)= 0.00000276 RMS(Int)= 0.00144777 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00144817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00057 0.00780 0.00748 0.01529 2.08819 R2 2.37857 0.00456 -0.01811 -0.00200 -0.02011 2.35846 R3 2.48008 0.00399 -0.01776 -0.00564 -0.02340 2.45668 R4 2.96034 -0.00475 0.13171 0.06307 0.19480 3.15514 R5 1.90653 0.00012 0.00306 0.00126 0.00431 1.91085 R6 1.91415 0.00117 -0.00655 -0.00308 -0.00963 1.90452 A1 2.11301 -0.00095 0.01109 -0.02615 -0.05117 2.06184 A2 1.99452 0.00532 0.03563 0.02887 0.02673 2.02125 A3 2.14805 -0.00136 0.05664 0.02369 0.04356 2.19161 A4 1.85275 -0.01983 -0.08297 -0.05123 -0.13420 1.71854 A5 2.11240 0.00032 -0.00749 0.00239 -0.00722 2.10518 A6 2.06137 -0.00130 0.03655 0.02279 0.05722 2.11859 A7 2.06938 0.00115 -0.02644 0.00319 -0.02541 2.04397 D1 1.72788 0.01964 -0.00000 0.00000 -0.00000 1.72787 D2 -1.14900 0.00464 -0.29561 -0.12846 -0.41062 -1.55963 D3 0.02578 -0.00608 -0.22031 0.01861 -0.20626 -0.18048 D4 -2.81131 -0.00690 -0.22540 -0.08705 -0.31736 -3.12867 D5 2.91898 0.00720 0.04864 0.13149 0.18504 3.10401 D6 0.08188 0.00639 0.04355 0.02583 0.07394 0.15583 Item Value Threshold Converged? Maximum Force 0.019829 0.000450 NO RMS Force 0.005315 0.000300 NO Maximum Displacement 0.318514 0.001800 NO RMS Displacement 0.164556 0.001200 NO Predicted change in Energy=-3.868095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.070401 0.321364 0.250455 2 6 0 0.013530 -0.089578 1.274643 3 8 0 1.053261 -0.562449 1.777605 4 8 0 1.500204 0.754394 2.701630 5 7 0 -1.178686 -0.170527 1.786626 6 1 0 -1.966312 0.269230 1.329750 7 1 0 -1.326586 -0.522435 2.719368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.105020 0.000000 3 O 2.019734 1.248046 0.000000 4 O 2.870559 2.226832 1.669628 0.000000 5 N 2.040097 1.300022 2.266113 2.978113 0.000000 6 H 2.305601 2.012847 3.163871 3.759544 1.011176 7 H 2.959578 2.017549 2.559724 3.101830 1.007830 6 7 6 H 0.000000 7 H 1.722504 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1818386 5.8206295 5.0749783 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1149275284 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= 7.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.074325 -0.185015 0.016660 Rot= 0.999174 0.034714 -0.016698 0.012950 Ang= 4.66 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) = -245.019407920 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0033 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 1 -0.003342426 0.003522299 0.005346899 2 6 0.008469395 0.019588440 -0.023835374 3 8 0.026798337 -0.005982742 0.028442831 4 8 -0.016757860 -0.015950975 -0.020012849 5 7 -0.021142192 0.001066691 0.006033838 6 1 0.002033737 -0.000840145 -0.000670774 7 1 0.003941010 -0.001403569 0.004695429 ------------------------------------------------------------------- Cartesian Forces: Max 0.028442831 RMS 0.013979271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037770665 RMS 0.013124750 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.03D-04 DEPred=-3.87D-03 R= 2.07D-01 Trust test= 2.07D-01 RLast= 6.47D-01 DXMaxT set to 6.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36732 R2 -0.01416 0.84551 R3 -0.01682 0.01518 0.68819 R4 0.05757 -0.03095 -0.12181 0.77932 R5 0.00335 -0.00306 0.00109 0.02311 0.47491 R6 -0.01572 -0.00753 0.01915 -0.10735 -0.00508 A1 -0.01912 0.06513 0.08277 -0.23400 -0.01067 A2 0.02410 -0.11548 -0.01962 0.18024 0.00835 A3 0.05326 0.02422 -0.09585 0.38415 0.01880 A4 0.13162 -0.07082 -0.29281 1.09828 0.04274 A5 -0.00035 0.00874 0.00317 -0.01013 0.00032 A6 0.01646 -0.01646 -0.04187 0.14952 -0.00002 A7 -0.01644 0.01108 0.02915 -0.13486 -0.00196 D1 0.14642 -0.29333 -0.28107 1.26132 0.05248 D2 0.06393 -0.11059 -0.12057 0.53555 0.01831 D3 -0.03452 0.04870 0.06531 -0.24967 -0.00727 D4 -0.03166 0.05420 0.06020 -0.23192 -0.00965 D5 0.03069 -0.05172 -0.06616 0.23707 0.00892 D6 0.03355 -0.04621 -0.07127 0.25482 0.00654 R6 A1 A2 A3 A4 R6 0.43973 A1 0.02558 0.24806 A2 -0.01683 -0.12500 0.25028 A3 -0.05456 -0.28275 0.09948 0.53680 A4 -0.15548 -0.54613 0.32451 0.81857 2.26867 A5 -0.00297 0.01291 -0.00775 -0.00447 -0.02947 A6 0.00133 -0.05713 0.06504 0.08774 0.27553 A7 -0.00194 0.04317 -0.04362 -0.06781 -0.21072 D1 -0.19672 -0.62314 0.50252 0.93286 2.39782 D2 -0.08302 -0.22660 0.19260 0.37000 0.93059 D3 0.04207 0.13019 -0.08280 -0.18696 -0.50225 D4 0.02991 0.12925 -0.08642 -0.17816 -0.48629 D5 -0.03581 -0.10430 0.08189 0.19559 0.48612 D6 -0.04798 -0.10524 0.07826 0.20439 0.50208 A5 A6 A7 D1 D2 A5 0.15389 A6 -0.00849 0.17893 A7 -0.00665 -0.01913 0.15973 D1 -0.03017 0.34669 -0.27559 2.98471 D2 -0.01117 0.14395 -0.11731 1.17915 0.50649 D3 0.00422 -0.07132 0.04846 -0.59623 -0.24028 D4 0.00870 -0.05738 0.04840 -0.57124 -0.22732 D5 -0.00471 0.06118 -0.05750 0.56677 0.22724 D6 -0.00022 0.07511 -0.05756 0.59176 0.24019 D3 D4 D5 D6 D3 0.14131 D4 0.11943 0.14072 D5 -0.12902 -0.11145 0.13756 D6 -0.12239 -0.11866 0.12663 0.15886 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.02057 0.02870 0.11912 0.15433 Eigenvalues --- 0.16995 0.19072 0.30190 0.35973 0.43438 Eigenvalues --- 0.47384 0.64739 0.86946 3.481511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58124857D-03 EMin= 7.32674849D-03 Quartic linear search produced a step of -0.38427. Iteration 1 RMS(Cart)= 0.05833845 RMS(Int)= 0.00383819 Iteration 2 RMS(Cart)= 0.00210110 RMS(Int)= 0.00309598 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00309598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00309598 Iteration 1 RMS(Cart)= 0.00080625 RMS(Int)= 0.00044519 Iteration 2 RMS(Cart)= 0.00027089 RMS(Int)= 0.00049236 Iteration 3 RMS(Cart)= 0.00009102 RMS(Int)= 0.00052643 Iteration 4 RMS(Cart)= 0.00003059 RMS(Int)= 0.00053947 Iteration 5 RMS(Cart)= 0.00001028 RMS(Int)= 0.00054402 Iteration 6 RMS(Cart)= 0.00000345 RMS(Int)= 0.00054556 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00054608 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00054626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08819 -0.00382 -0.00588 0.00126 -0.00461 2.08357 R2 2.35846 0.02007 0.00773 0.02424 0.03196 2.39043 R3 2.45668 0.01794 0.00899 0.01305 0.02204 2.47872 R4 3.15514 -0.02814 -0.07486 -0.00128 -0.07614 3.07900 R5 1.91085 -0.00165 -0.00166 -0.00067 -0.00232 1.90852 R6 1.90452 0.00426 0.00370 0.00034 0.00404 1.90856 A1 2.06184 0.00989 0.01966 -0.04599 -0.01937 2.04247 A2 2.02125 0.00175 -0.01027 0.04797 0.04488 2.06613 A3 2.19161 -0.01127 -0.01674 -0.00807 -0.01775 2.17386 A4 1.71854 -0.03777 0.05157 -0.02990 0.02167 1.74021 A5 2.10518 0.00098 0.00277 0.00106 0.00448 2.10965 A6 2.11859 -0.00496 -0.02199 0.00294 -0.01840 2.10020 A7 2.04397 0.00380 0.00977 -0.00158 0.00885 2.05282 D1 1.72787 -0.00283 0.00000 0.00000 0.00000 1.72788 D2 -1.55963 0.00060 0.15779 -0.04849 0.10426 -1.45537 D3 -0.18048 0.00229 0.07926 0.01172 0.09328 -0.08720 D4 -3.12867 0.00293 0.12195 -0.00310 0.12128 -3.00739 D5 3.10401 -0.00171 -0.07110 0.06608 -0.00745 3.09657 D6 0.15583 -0.00107 -0.02841 0.05126 0.02055 0.17637 Item Value Threshold Converged? Maximum Force 0.037771 0.000450 NO RMS Force 0.013460 0.000300 NO Maximum Displacement 0.115285 0.001800 NO RMS Displacement 0.057026 0.001200 NO Predicted change in Energy=-1.648577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.094069 0.338266 0.231786 2 6 0 0.007366 -0.102789 1.238581 3 8 0 1.068154 -0.548475 1.764146 4 8 0 1.445820 0.708783 2.729243 5 7 0 -1.181335 -0.171705 1.788810 6 1 0 -1.986329 0.237350 1.336427 7 1 0 -1.281934 -0.461429 2.751085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.102580 0.000000 3 O 2.020713 1.264961 0.000000 4 O 2.863879 2.224830 1.629337 0.000000 5 N 2.076307 1.311683 2.280957 2.926023 0.000000 6 H 2.357641 2.024868 3.182818 3.733876 1.009946 7 H 2.979894 2.019552 2.550400 2.968251 1.009967 6 7 6 H 0.000000 7 H 1.727924 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): 19.8041421 5.9694354 5.1378228 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3175556272 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.14D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.004138 0.064566 -0.006311 Rot= 0.999920 -0.011898 0.003296 -0.002676 Ang= -1.45 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) = -245.021305443 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0036 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 1 -0.008149561 -0.001604911 0.003014331 2 6 0.013352751 0.018660901 -0.001925878 3 8 0.011059839 -0.005697856 0.015579057 4 8 -0.015145967 -0.010776593 -0.016416632 5 7 -0.006199142 0.000765364 -0.001853228 6 1 0.001386832 0.000547327 -0.000633556 7 1 0.003695248 -0.001894232 0.002235906 ------------------------------------------------------------------- Cartesian Forces: Max 0.018660901 RMS 0.008965971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037773768 RMS 0.010708004 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.90D-03 DEPred=-1.65D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.1090D+00 6.4144D-01 Trust test= 1.15D+00 RLast= 2.14D-01 DXMaxT set to 6.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36486 R2 0.02034 0.83859 R3 0.01504 0.01486 0.69357 R4 0.02434 0.15229 0.04387 0.49909 R5 0.00130 0.00143 0.00493 0.00974 0.47444 R6 -0.00938 -0.02741 0.00166 -0.06281 -0.00330 A1 -0.01570 -0.02795 -0.00378 -0.16105 -0.00552 A2 0.03496 -0.07854 0.01690 0.21428 0.00779 A3 0.03870 0.09876 -0.02864 0.26475 0.01324 A4 0.08004 0.26379 0.01140 0.63582 0.01930 A5 0.00102 0.00340 -0.00159 0.00007 0.00076 A6 0.01041 0.02089 -0.00797 0.09623 -0.00266 A7 -0.01168 -0.02027 0.00064 -0.09180 0.00022 D1 0.09044 0.03238 0.01402 0.78099 0.02899 D2 0.03909 0.03746 0.01369 0.32093 0.00767 D3 -0.02102 -0.01257 0.01034 -0.14360 -0.00251 D4 -0.01854 -0.00695 0.00528 -0.12776 -0.00494 D5 0.02027 0.02097 0.00005 0.14017 0.00395 D6 0.02274 0.02659 -0.00501 0.15601 0.00151 R6 A1 A2 A3 A4 R6 0.43341 A1 0.01023 0.24760 A2 -0.01735 -0.15803 0.27770 A3 -0.03588 -0.25024 0.11212 0.48603 A4 -0.07950 -0.43753 0.39597 0.62053 1.51970 A5 -0.00448 0.00971 -0.00828 -0.00016 -0.01230 A6 0.01000 -0.04422 0.07277 0.06496 0.18849 A7 -0.00904 0.03319 -0.05045 -0.04937 -0.14081 D1 -0.11955 -0.50178 0.56560 0.72784 1.61275 D2 -0.04838 -0.17305 0.22164 0.27833 0.58201 D3 0.02588 0.09930 -0.09140 -0.14202 -0.32502 D4 0.01391 0.09940 -0.09551 -0.13399 -0.31213 D5 -0.01964 -0.08287 0.09861 0.15400 0.32865 D6 -0.03160 -0.08277 0.09450 0.16203 0.34154 A5 A6 A7 D1 D2 A5 0.15354 A6 -0.00652 0.16886 A7 -0.00825 -0.01102 0.15322 D1 -0.01259 0.25577 -0.20231 2.16625 D2 -0.00330 0.10343 -0.08471 0.81498 0.34493 D3 0.00045 -0.05097 0.03194 -0.41370 -0.15858 D4 0.00499 -0.03741 0.03219 -0.39175 -0.14689 D5 -0.00107 0.04295 -0.04287 0.40145 0.15352 D6 0.00347 0.05651 -0.04262 0.42340 0.16521 D3 D4 D5 D6 D3 0.10174 D4 0.08050 0.10245 D5 -0.09167 -0.07486 0.10483 D6 -0.08441 -0.08142 0.09312 0.12462 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.02142 0.03015 0.11704 0.14220 Eigenvalues --- 0.15627 0.18212 0.29300 0.36085 0.43322 Eigenvalues --- 0.47430 0.70029 0.81880 2.393451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58720657D-03 EMin= 7.85633061D-03 Quartic linear search produced a step of 0.23928. Iteration 1 RMS(Cart)= 0.03298621 RMS(Int)= 0.00121993 Iteration 2 RMS(Cart)= 0.00100638 RMS(Int)= 0.00068507 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00068507 Iteration 1 RMS(Cart)= 0.00007603 RMS(Int)= 0.00004207 Iteration 2 RMS(Cart)= 0.00002612 RMS(Int)= 0.00004657 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00004990 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00005121 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005168 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 -0.00404 -0.00110 -0.00692 -0.00803 2.07555 R2 2.39043 0.00203 0.00765 0.01423 0.02188 2.41231 R3 2.47872 0.00094 0.00527 0.00026 0.00553 2.48425 R4 3.07900 -0.02155 -0.01822 -0.00856 -0.02678 3.05222 R5 1.90852 -0.00060 -0.00056 0.00098 0.00042 1.90894 R6 1.90856 0.00231 0.00097 -0.00187 -0.00091 1.90766 A1 2.04247 0.01206 -0.00463 -0.03238 -0.03764 2.00483 A2 2.06613 -0.00404 0.01074 0.02073 0.03080 2.09692 A3 2.17386 -0.00805 -0.00425 0.00916 0.00427 2.17813 A4 1.74021 -0.03777 0.00518 -0.04891 -0.04372 1.69649 A5 2.10965 0.00065 0.00107 -0.00315 -0.00360 2.10605 A6 2.10020 -0.00427 -0.00440 0.00578 -0.00015 2.10004 A7 2.05282 0.00349 0.00212 -0.02105 -0.02054 2.03228 D1 1.72788 0.00110 0.00000 0.00000 -0.00000 1.72788 D2 -1.45537 0.00002 0.02495 -0.07129 -0.04586 -1.50123 D3 -0.08720 -0.00102 0.02232 -0.12287 -0.10054 -0.18774 D4 -3.00739 -0.00074 0.02902 -0.02219 0.00641 -3.00099 D5 3.09657 -0.00028 -0.00178 -0.04952 -0.05088 3.04568 D6 0.17637 -0.00000 0.00492 0.05115 0.05606 0.23243 Item Value Threshold Converged? Maximum Force 0.037774 0.000450 NO RMS Force 0.010997 0.000300 NO Maximum Displacement 0.065866 0.001800 NO RMS Displacement 0.032953 0.001200 NO Predicted change in Energy=-8.999109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.126677 0.334947 0.242791 2 6 0 0.006724 -0.095506 1.246113 3 8 0 1.078509 -0.556426 1.764173 4 8 0 1.418704 0.719399 2.694388 5 7 0 -1.188881 -0.193552 1.783804 6 1 0 -1.983238 0.265336 1.360885 7 1 0 -1.292685 -0.474197 2.747924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098332 0.000000 3 O 2.003780 1.276541 0.000000 4 O 2.797761 2.180655 1.615166 0.000000 5 N 2.093973 1.314608 2.296328 2.908976 0.000000 6 H 2.388875 2.025668 3.195659 3.682067 1.010169 7 H 2.990818 2.021709 2.568480 2.962966 1.009488 6 7 6 H 0.000000 7 H 1.716873 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): 19.7654959 6.0267740 5.1991941 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5309374153 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.23D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.015329 -0.038231 -0.013218 Rot= 0.999985 0.004234 -0.000771 -0.003512 Ang= 0.64 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) = -245.022874075 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0037 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 1 -0.011820601 0.001880513 0.002175674 2 6 0.021663726 0.015278644 0.001721759 3 8 0.004339089 -0.006391113 0.016653770 4 8 -0.016240682 -0.010605311 -0.018564432 5 7 -0.004376436 0.002638143 -0.002548794 6 1 0.001644343 -0.000003222 -0.002036897 7 1 0.004790561 -0.002797654 0.002598920 ------------------------------------------------------------------- Cartesian Forces: Max 0.021663726 RMS 0.009731149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044673946 RMS 0.012725810 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.57D-03 DEPred=-9.00D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.1090D+00 4.6481D-01 Trust test= 1.74D+00 RLast= 1.55D-01 DXMaxT set to 6.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36141 R2 0.00463 1.07295 R3 0.00677 0.16344 0.78823 R4 -0.02390 0.28715 0.13604 0.29143 R5 0.00050 -0.00132 0.00343 0.00064 0.47427 R6 -0.00294 -0.04757 -0.01165 -0.03968 -0.00214 A1 0.01066 -0.25063 -0.14839 -0.19697 -0.00046 A2 0.00262 0.08538 0.12397 0.15876 0.00176 A3 -0.00245 0.23789 0.06272 0.12980 0.00578 A4 -0.02074 0.64272 0.26062 0.32692 0.00112 A5 -0.00103 0.01961 0.00856 0.00467 0.00042 A6 -0.00302 0.07042 0.02471 0.05407 -0.00512 A7 -0.00117 -0.07978 -0.03794 -0.08030 0.00213 D1 -0.00835 0.28936 0.18684 0.35855 0.01105 D2 -0.00085 0.15469 0.09135 0.16587 0.00057 D3 -0.00023 -0.08619 -0.03841 -0.07508 0.00132 D4 -0.00103 -0.05346 -0.02660 -0.05066 -0.00163 D5 0.00229 0.07042 0.03426 0.05951 0.00051 D6 0.00149 0.10315 0.04607 0.08392 -0.00244 R6 A1 A2 A3 A4 R6 0.43103 A1 0.01773 0.43068 A2 -0.01348 -0.26328 0.31303 A3 -0.02248 -0.30926 0.09801 0.41233 A4 -0.04896 -0.62510 0.39011 0.45738 1.16124 A5 -0.00541 -0.00364 0.00072 0.00664 0.00649 A6 0.01420 -0.06787 0.07071 0.04219 0.13933 A7 -0.00941 0.07467 -0.06830 -0.05084 -0.15316 D1 -0.07334 -0.55875 0.45154 0.46014 0.97880 D2 -0.03189 -0.21188 0.19050 0.18513 0.35988 D3 0.01893 0.13246 -0.08508 -0.10370 -0.24159 D4 0.00532 0.10968 -0.07333 -0.08353 -0.19655 D5 -0.01049 -0.09502 0.07555 0.10024 0.20604 D6 -0.02411 -0.11780 0.08730 0.12041 0.25108 A5 A6 A7 D1 D2 A5 0.15467 A6 -0.00412 0.16202 A7 -0.01169 -0.01237 0.16105 D1 -0.00289 0.17022 -0.17681 1.31372 D2 0.00186 0.07372 -0.07908 0.49917 0.22837 D3 -0.00300 -0.03936 0.03302 -0.27523 -0.11017 D4 0.00348 -0.02158 0.02739 -0.23612 -0.08983 D5 0.00042 0.02622 -0.03784 0.23641 0.09265 D6 0.00690 0.04400 -0.04347 0.27552 0.11300 D3 D4 D5 D6 D3 0.08219 D4 0.05480 0.07383 D5 -0.06455 -0.04490 0.07365 D6 -0.06344 -0.05437 0.06479 0.10237 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01282 0.02929 0.07425 0.12579 Eigenvalues --- 0.15800 0.17764 0.28202 0.36293 0.43091 Eigenvalues --- 0.47458 0.68205 0.73858 2.572251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.36524904D-03 EMin= 7.13961142D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12547995 RMS(Int)= 0.02087310 Iteration 2 RMS(Cart)= 0.04396554 RMS(Int)= 0.00625814 Iteration 3 RMS(Cart)= 0.00089134 RMS(Int)= 0.00614456 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00614456 Iteration 1 RMS(Cart)= 0.00363060 RMS(Int)= 0.00207452 Iteration 2 RMS(Cart)= 0.00135469 RMS(Int)= 0.00230419 Iteration 3 RMS(Cart)= 0.00050522 RMS(Int)= 0.00249003 Iteration 4 RMS(Cart)= 0.00018838 RMS(Int)= 0.00256988 Iteration 5 RMS(Cart)= 0.00007024 RMS(Int)= 0.00260094 Iteration 6 RMS(Cart)= 0.00002619 RMS(Int)= 0.00261269 Iteration 7 RMS(Cart)= 0.00000976 RMS(Int)= 0.00261709 Iteration 8 RMS(Cart)= 0.00000364 RMS(Int)= 0.00261874 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00261935 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00261958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07555 -0.00254 -0.01605 -0.01333 -0.02936 2.04618 R2 2.41231 -0.00463 0.04377 0.07010 0.11387 2.52618 R3 2.48425 -0.00267 0.01106 0.01048 0.02154 2.50579 R4 3.05222 -0.02249 -0.05356 -0.07645 -0.12996 2.92226 R5 1.90894 -0.00044 0.00084 -0.00025 0.00060 1.90954 R6 1.90766 0.00277 -0.00181 -0.00794 -0.00975 1.89791 A1 2.00483 0.01767 -0.07528 -0.11653 -0.19636 1.80848 A2 2.09692 -0.00704 0.06159 0.08906 0.13947 2.23639 A3 2.17813 -0.01065 0.00853 0.01770 0.02030 2.19843 A4 1.69649 -0.04467 -0.08745 -0.18362 -0.27107 1.42542 A5 2.10605 0.00009 -0.00721 0.00835 -0.00186 2.10419 A6 2.10004 -0.00515 -0.00030 0.04481 0.04152 2.14156 A7 2.03228 0.00501 -0.04108 -0.00371 -0.04796 1.98432 D1 1.72788 -0.00120 -0.00000 0.00000 -0.00000 1.72788 D2 -1.50123 -0.00161 -0.09172 -0.12547 -0.19358 -1.69481 D3 -0.18774 0.00036 -0.20107 0.07483 -0.13444 -0.32218 D4 -3.00099 -0.00038 0.01281 -0.10029 -0.09658 -3.09757 D5 3.04568 -0.00034 -0.10176 0.21625 0.12359 -3.11391 D6 0.23243 -0.00108 0.11212 0.04113 0.16145 0.39389 Item Value Threshold Converged? Maximum Force 0.044674 0.000450 NO RMS Force 0.013070 0.000300 NO Maximum Displacement 0.376145 0.001800 NO RMS Displacement 0.148125 0.001200 NO Predicted change in Energy=-6.731299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.287538 0.349405 0.329652 2 6 0 0.015081 -0.025596 1.308214 3 8 0 1.132287 -0.619213 1.740062 4 8 0 1.284691 0.721557 2.495341 5 7 0 -1.200098 -0.192623 1.811930 6 1 0 -1.994534 0.281061 1.405016 7 1 0 -1.359154 -0.514591 2.749863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082794 0.000000 3 O 1.908161 1.336796 0.000000 4 O 2.413093 1.891934 1.546394 0.000000 5 N 2.168872 1.326005 2.372164 2.734401 0.000000 6 H 2.523674 2.035181 3.271048 3.483699 1.010487 7 H 3.052132 2.050851 2.690339 2.929635 1.004331 6 7 6 H 0.000000 7 H 1.686826 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): 19.7308569 6.5326972 5.6364837 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7188151984 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.113323 -0.145757 -0.050184 Rot= 0.999742 0.019585 -0.011154 -0.002892 Ang= 2.60 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) = -245.032207906 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0039 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 1 -0.028059247 0.015327337 -0.004726843 2 6 0.059548739 0.009992288 0.016442212 3 8 -0.014501394 -0.010277896 0.026111546 4 8 -0.022301165 -0.012153860 -0.028839797 5 7 -0.008852858 -0.000049738 -0.011148284 6 1 0.005063350 0.001918297 -0.003197189 7 1 0.009102576 -0.004756428 0.005358356 ------------------------------------------------------------------- Cartesian Forces: Max 0.059548739 RMS 0.019287003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078097644 RMS 0.023737613 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.33D-03 DEPred=-6.73D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.1090D+00 1.5687D+00 Trust test= 1.39D+00 RLast= 5.23D-01 DXMaxT set to 1.11D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19935 R2 0.54716 -0.75536 R3 0.17362 -0.39935 0.61497 R4 0.10736 -0.17948 -0.00867 0.12373 R5 0.04336 -0.14642 -0.04127 -0.03770 0.46271 R6 -0.07609 0.20148 0.06512 0.02899 0.01777 A1 -0.81593 2.54937 0.71414 0.54649 0.22254 A2 0.46386 -1.47603 -0.35697 -0.25382 -0.12254 A3 0.37780 -1.05352 -0.33524 -0.21975 -0.09726 A4 1.03139 -2.94575 -0.84586 -0.67455 -0.28600 A5 0.05990 -0.18250 -0.05351 -0.04053 -0.01545 A6 0.13180 -0.38588 -0.11583 -0.06628 -0.04144 A7 -0.16671 0.48565 0.13645 0.07911 0.04741 D1 0.18542 -0.42224 -0.03479 0.05975 -0.04860 D2 0.30048 -0.87728 -0.22704 -0.13049 -0.08222 D3 -0.02314 0.00292 -0.01046 -0.02855 0.00903 D4 -0.07929 0.21917 0.05772 0.03673 0.02048 D5 0.13347 -0.38036 -0.10488 -0.07301 -0.03574 D6 0.07732 -0.16411 -0.03671 -0.00773 -0.02429 R6 A1 A2 A3 A4 R6 0.39657 A1 -0.36671 -3.87453 A2 0.20068 2.13631 -1.02451 A3 0.15553 1.68032 -1.01065 -0.50803 A4 0.44884 4.92131 -2.69928 -2.11244 -6.03269 A5 0.02145 0.30209 -0.17003 -0.13349 -0.37895 A6 0.07677 0.63324 -0.32011 -0.28171 -0.76312 A7 -0.08802 -0.80022 0.41896 0.35475 0.98322 D1 0.03591 0.60056 -0.19009 -0.09061 -0.62427 D2 0.11215 1.38811 -0.70036 -0.55734 -1.72368 D3 0.00429 -0.01813 -0.00209 -0.03099 -0.02480 D4 -0.03369 -0.31842 0.16466 0.11635 0.36992 D5 0.05275 0.60570 -0.31448 -0.22534 -0.70948 D6 0.01476 0.30540 -0.14773 -0.07799 -0.31475 A5 A6 A7 D1 D2 A5 0.13149 A6 -0.05405 0.04782 A7 0.04883 0.12996 -0.01850 D1 -0.06616 -0.01676 0.07967 0.75420 D2 -0.10788 -0.18647 0.25032 0.01800 -0.37649 D3 0.00372 -0.01521 -0.00193 -0.18320 -0.04373 D4 0.03128 0.04789 -0.06246 -0.08707 0.07614 D5 -0.04711 -0.08768 0.10699 0.01886 -0.17363 D6 -0.01956 -0.02458 0.04646 0.11499 -0.05375 D3 D4 D5 D6 D3 0.06621 D4 0.03280 0.02665 D5 -0.03403 0.02872 -0.04377 D6 -0.03894 -0.00593 -0.00952 0.05200 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -14.46686 0.00025 0.01432 0.03113 0.07847 Eigenvalues --- 0.12270 0.16449 0.18140 0.28149 0.36854 Eigenvalues --- 0.43090 0.47582 0.73647 0.814371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44675256D+01 EMin=-1.44668557D+01 I= 1 Eig= -1.45D+01 Dot1= -5.91D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.91D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.12D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17033862 RMS(Int)= 0.04914437 Iteration 2 RMS(Cart)= 0.10826229 RMS(Int)= 0.00833664 Iteration 3 RMS(Cart)= 0.00666082 RMS(Int)= 0.00233034 Iteration 4 RMS(Cart)= 0.00002186 RMS(Int)= 0.00233029 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00233029 Iteration 1 RMS(Cart)= 0.00122200 RMS(Int)= 0.00073151 Iteration 2 RMS(Cart)= 0.00038990 RMS(Int)= 0.00080709 Iteration 3 RMS(Cart)= 0.00012442 RMS(Int)= 0.00085873 Iteration 4 RMS(Cart)= 0.00003970 RMS(Int)= 0.00087741 Iteration 5 RMS(Cart)= 0.00001267 RMS(Int)= 0.00088357 Iteration 6 RMS(Cart)= 0.00000404 RMS(Int)= 0.00088556 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00088620 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00088640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00252 0.00000 0.06508 0.06508 2.11126 R2 2.52618 -0.02168 0.00000 -0.18650 -0.18650 2.33968 R3 2.50579 -0.00792 0.00000 -0.05221 -0.05221 2.45358 R4 2.92226 -0.02682 0.00000 -0.03933 -0.03933 2.88293 R5 1.90954 -0.00179 0.00000 -0.01761 -0.01761 1.89193 R6 1.89791 0.00509 0.00000 0.02787 0.02787 1.92578 A1 1.80848 0.04377 0.00000 0.31406 0.31226 2.12073 A2 2.23639 -0.02159 0.00000 -0.18750 -0.18587 2.05052 A3 2.19843 -0.02269 0.00000 -0.13821 -0.13815 2.06028 A4 1.42542 -0.07810 0.00000 -0.38889 -0.38889 1.03653 A5 2.10419 -0.00180 0.00000 -0.02423 -0.02457 2.07962 A6 2.14156 -0.00940 0.00000 -0.04923 -0.04957 2.09199 A7 1.98432 0.01027 0.00000 0.06208 0.06171 2.04603 D1 1.72788 -0.00779 0.00000 0.00000 0.00000 1.72788 D2 -1.69481 -0.01122 0.00000 -0.05893 -0.06722 -1.76203 D3 -0.32218 0.00118 0.00000 -0.02001 -0.01563 -0.33781 D4 -3.09757 0.00215 0.00000 0.00523 0.00950 -3.08807 D5 -3.11391 -0.00454 0.00000 -0.02702 -0.03129 3.13799 D6 0.39389 -0.00357 0.00000 -0.00178 -0.00617 0.38772 Item Value Threshold Converged? Maximum Force 0.078098 0.000450 NO RMS Force 0.024278 0.000300 NO Maximum Displacement 0.788376 0.001800 NO RMS Displacement 0.266066 0.001200 NO Predicted change in Energy=-2.669475D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.247930 0.436602 0.355587 2 6 0 0.130862 -0.042800 1.357922 3 8 0 1.023671 -0.748116 1.846104 4 8 0 0.867500 0.709697 2.267759 5 7 0 -1.074712 -0.176751 1.820990 6 1 0 -1.808880 0.387563 1.440356 7 1 0 -1.220559 -0.566195 2.751360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.117232 0.000000 3 O 2.055961 1.238104 0.000000 4 O 2.028509 1.391650 1.525583 0.000000 5 N 2.067121 1.298377 2.174926 2.181188 0.000000 6 H 2.325854 1.988619 3.078595 2.819819 1.001167 7 H 2.983588 2.010460 2.426758 2.494347 1.019081 6 7 6 H 0.000000 7 H 1.724676 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): 19.2828331 9.2449587 7.5894108 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 131.6170312735 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.026269 -0.450824 -0.027296 Rot= 0.998298 0.055885 0.015924 -0.004858 Ang= 6.69 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) = -245.033192431 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0005 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 1 -0.007288795 -0.017622384 0.003344555 2 6 -0.048367623 0.104971616 -0.075537631 3 8 0.104501267 -0.074563960 0.050155620 4 8 0.063277582 0.018068849 0.026018960 5 7 -0.112422425 -0.037833782 0.004949694 6 1 -0.004756557 0.000126523 -0.000080172 7 1 0.005056551 0.006853138 -0.008851027 ------------------------------------------------------------------- Cartesian Forces: Max 0.112422425 RMS 0.052422681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183403449 RMS 0.066596567 Search for a local minimum. Step number 7 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37083 R2 0.04241 0.89036 R3 0.02774 0.12950 0.80089 R4 0.00090 0.16917 0.10383 0.19761 R5 -0.00319 -0.00783 -0.00068 -0.00846 0.47536 R6 -0.00183 -0.02734 -0.00442 -0.01937 -0.00249 A1 0.01185 0.12827 0.01953 0.03600 -0.00199 A2 0.01336 -0.18550 0.00421 0.01803 -0.00061 A3 0.02354 0.00004 -0.02715 0.00256 -0.00099 A4 -0.00746 0.28522 0.14552 0.00858 -0.00230 A5 -0.00330 0.00586 0.00170 -0.00078 0.00173 A6 0.00365 -0.01580 -0.01124 0.01171 -0.00672 A7 -0.00260 0.00552 -0.00135 -0.02213 0.00289 D1 0.08133 -0.12613 0.04737 0.12210 -0.02044 D2 0.01928 -0.11219 -0.02673 0.03027 -0.00651 D3 -0.02375 -0.01461 -0.02195 -0.03244 0.00901 D4 -0.01362 0.01265 -0.00637 -0.00696 0.00253 D5 0.01031 -0.00364 0.00872 0.00659 -0.00217 D6 0.02043 0.02362 0.02430 0.03207 -0.00865 R6 A1 A2 A3 A4 R6 0.42938 A1 -0.00926 0.12274 A2 0.00788 -0.04176 0.16689 A3 0.00144 -0.02869 -0.08237 0.22454 A4 -0.01209 -0.07670 -0.00852 0.04538 0.44810 A5 -0.00607 -0.00276 -0.00452 -0.00278 0.00644 A6 0.02173 0.01394 0.01815 -0.01744 0.00552 A7 -0.01714 -0.00776 -0.01283 0.01592 -0.00782 D1 -0.00851 0.09713 0.08564 0.12372 -0.00482 D2 -0.00560 0.02470 0.05226 0.01935 -0.08791 D3 0.00527 -0.02291 0.00379 -0.03105 -0.04203 D4 -0.00441 -0.00271 -0.00492 -0.02020 -0.04221 D5 -0.00149 0.01257 0.00591 0.03005 0.05200 D6 -0.01117 0.03277 -0.00280 0.04090 0.05182 A5 A6 A7 D1 D2 A5 0.15482 A6 -0.00693 0.14391 A7 -0.01161 0.00718 0.13861 D1 -0.02795 0.06149 -0.02013 0.81804 D2 -0.00516 0.02646 -0.01993 0.19269 0.10911 D3 0.00367 -0.01390 -0.00286 -0.18159 -0.03518 D4 0.00688 -0.00060 0.00014 -0.12608 -0.02636 D5 -0.00152 0.00372 -0.01061 0.09270 0.02276 D6 0.00170 0.01702 -0.00760 0.14822 0.03158 D3 D4 D5 D6 D3 0.06854 D4 0.03416 0.05289 D5 -0.03531 -0.01961 0.04594 D6 -0.04119 -0.02939 0.03314 0.07344 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.01502 0.03116 0.05900 0.12104 Eigenvalues --- 0.16471 0.17278 0.26982 0.36854 0.41990 Eigenvalues --- 0.43406 0.47611 0.73706 1.217291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95867083D-02 EMin= 2.42957671D-05 Quartic linear search produced a step of -0.41576. Iteration 1 RMS(Cart)= 0.17650188 RMS(Int)= 0.02714646 Iteration 2 RMS(Cart)= 0.03624503 RMS(Int)= 0.00500502 Iteration 3 RMS(Cart)= 0.00126793 RMS(Int)= 0.00492107 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00492107 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00492107 Iteration 1 RMS(Cart)= 0.00171059 RMS(Int)= 0.00094390 Iteration 2 RMS(Cart)= 0.00046287 RMS(Int)= 0.00103290 Iteration 3 RMS(Cart)= 0.00012531 RMS(Int)= 0.00108396 Iteration 4 RMS(Cart)= 0.00003393 RMS(Int)= 0.00109940 Iteration 5 RMS(Cart)= 0.00000919 RMS(Int)= 0.00110368 Iteration 6 RMS(Cart)= 0.00000249 RMS(Int)= 0.00110485 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00110517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11126 -0.01133 -0.02706 0.01641 -0.01064 2.10062 R2 2.33968 0.18321 0.07754 -0.05804 0.01950 2.35918 R3 2.45358 0.10587 0.02171 0.03528 0.05699 2.51057 R4 2.88293 0.01798 0.01635 -0.00492 0.01144 2.89437 R5 1.89193 0.00359 0.00732 -0.00237 0.00496 1.89689 R6 1.92578 -0.01142 -0.01159 0.00891 -0.00268 1.92310 A1 2.12073 -0.00727 -0.12982 0.28646 0.14551 2.26625 A2 2.05052 -0.02162 0.07728 -0.20944 -0.13383 1.91669 A3 2.06028 0.01701 0.05744 -0.14091 -0.08769 1.97258 A4 1.03653 0.18340 0.16168 0.07279 0.23447 1.27100 A5 2.07962 0.00570 0.01022 0.00049 0.01088 2.09050 A6 2.09199 -0.00637 0.02061 -0.06568 -0.04489 2.04710 A7 2.04603 0.00001 -0.02566 0.06216 0.03670 2.08273 D1 1.72788 -0.00991 -0.00000 0.00000 0.00000 1.72788 D2 -1.76203 -0.05271 0.02795 -0.25254 -0.23544 -1.99746 D3 -0.33781 -0.01859 0.00650 -0.08833 -0.07343 -0.41124 D4 -3.08807 -0.01672 -0.00395 -0.09359 -0.08908 3.10603 D5 3.13799 0.01998 0.01301 0.05436 0.05891 -3.08629 D6 0.38772 0.02185 0.00256 0.04909 0.04326 0.43098 Item Value Threshold Converged? Maximum Force 0.183403 0.000450 NO RMS Force 0.068363 0.000300 NO Maximum Displacement 0.724724 0.001800 NO RMS Displacement 0.204938 0.001200 NO Predicted change in Energy=-3.910094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.103316 0.428992 0.331064 2 6 0 0.116508 0.026630 1.367204 3 8 0 0.955328 -0.707218 1.929713 4 8 0 1.251008 0.731958 2.362445 5 7 0 -1.126672 -0.193524 1.780770 6 1 0 -1.888013 0.307718 1.360399 7 1 0 -1.245664 -0.594556 2.708482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.111600 0.000000 3 O 2.138358 1.248426 0.000000 4 O 2.352763 1.665857 1.531636 0.000000 5 N 2.000511 1.328534 2.149603 2.616911 0.000000 6 H 2.244912 2.024145 3.072263 3.322278 1.003790 7 H 2.918820 2.010077 2.337421 2.848288 1.017662 6 7 6 H 0.000000 7 H 1.744718 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0269077 7.3194958 6.4645066 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 125.1800699888 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= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.123260 0.059742 0.061284 Rot= 0.999674 -0.000374 0.001522 0.025493 Ang= -2.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.046212914 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0025 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 1 0.019483890 -0.002062540 0.010352787 2 6 -0.046334594 0.050689059 -0.025435017 3 8 0.084328945 -0.045707101 0.027879786 4 8 -0.019253749 -0.010081927 -0.018975989 5 7 -0.032642633 0.000327807 0.010097837 6 1 -0.004329767 0.002192904 0.002444836 7 1 -0.001252093 0.004641798 -0.006364240 ------------------------------------------------------------------- Cartesian Forces: Max 0.084328945 RMS 0.029216165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080529926 RMS 0.028183751 Search for a local minimum. Step number 8 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.30D-02 DEPred=-3.91D-02 R= 3.33D-01 Trust test= 3.33D-01 RLast= 4.28D-01 DXMaxT set to 1.11D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37031 R2 0.05661 0.57826 R3 0.03615 -0.04795 0.70094 R4 0.00175 0.17729 0.11183 0.20946 R5 -0.00301 -0.01278 -0.00362 -0.00876 0.47530 R6 -0.00257 -0.00992 0.00564 -0.01927 -0.00223 A1 0.01250 0.13133 0.02346 0.04376 -0.00222 A2 0.00994 -0.11105 0.04644 0.01575 0.00058 A3 0.02372 -0.02234 -0.04218 -0.00510 -0.00105 A4 0.00318 0.20181 0.11704 0.07835 -0.00603 A5 -0.00295 -0.00133 -0.00232 -0.00037 0.00161 A6 0.00288 -0.00017 -0.00250 0.01077 -0.00646 A7 -0.00211 -0.00530 -0.00748 -0.02179 0.00272 D1 0.07936 -0.06623 0.08351 0.12797 -0.01976 D2 0.01527 -0.05307 0.00322 0.01564 -0.00511 D3 -0.02503 0.00516 -0.01177 -0.03675 0.00946 D4 -0.01449 0.02004 -0.00365 -0.01244 0.00283 D5 0.01136 -0.01253 0.00546 0.01321 -0.00254 D6 0.02190 0.00235 0.01357 0.03751 -0.00916 R6 A1 A2 A3 A4 R6 0.42843 A1 -0.00907 0.12780 A2 0.00371 -0.04271 0.14915 A3 0.00231 -0.03382 -0.07680 0.22857 A4 -0.00435 -0.03196 0.00945 -0.00678 0.80466 A5 -0.00565 -0.00254 -0.00281 -0.00344 0.00578 A6 0.02083 0.01344 0.01444 -0.01596 0.00670 A7 -0.01654 -0.00761 -0.01025 0.01510 -0.01036 D1 -0.01151 0.10137 0.07114 0.12294 0.05283 D2 -0.00950 0.01561 0.03853 0.03253 -0.14550 D3 0.00399 -0.02557 -0.00082 -0.02703 -0.05804 D4 -0.00506 -0.00622 -0.00653 -0.01605 -0.06991 D5 -0.00070 0.01681 0.00785 0.02505 0.08543 D6 -0.00976 0.03616 0.00214 0.03603 0.07356 A5 A6 A7 D1 D2 A5 0.15466 A6 -0.00658 0.14315 A7 -0.01186 0.00772 0.13823 D1 -0.02643 0.05816 -0.01801 0.81112 D2 -0.00404 0.02408 -0.01795 0.17328 0.11213 D3 0.00405 -0.01472 -0.00219 -0.18773 -0.03480 D4 0.00695 -0.00073 0.00037 -0.13076 -0.02201 D5 -0.00160 0.00388 -0.01088 0.09835 0.01751 D6 0.00130 0.01787 -0.00832 0.15531 0.03030 D3 D4 D5 D6 D3 0.06849 D4 0.03536 0.05504 D5 -0.03676 -0.02221 0.04908 D6 -0.04138 -0.03104 0.03512 0.07398 ITU= 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.01561 0.03130 0.07126 0.11910 Eigenvalues --- 0.16509 0.17478 0.26595 0.36693 0.43021 Eigenvalues --- 0.47491 0.55749 0.73724 1.032711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.53866416D-02 EMin= 1.50925717D-04 Quartic linear search produced a step of -0.41136. Iteration 1 RMS(Cart)= 0.17037675 RMS(Int)= 0.08448876 Iteration 2 RMS(Cart)= 0.08099726 RMS(Int)= 0.00687199 Iteration 3 RMS(Cart)= 0.00827960 RMS(Int)= 0.00317564 Iteration 4 RMS(Cart)= 0.00004462 RMS(Int)= 0.00317547 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00317547 Iteration 1 RMS(Cart)= 0.00145259 RMS(Int)= 0.00097109 Iteration 2 RMS(Cart)= 0.00051894 RMS(Int)= 0.00107688 Iteration 3 RMS(Cart)= 0.00018545 RMS(Int)= 0.00115847 Iteration 4 RMS(Cart)= 0.00006628 RMS(Int)= 0.00119190 Iteration 5 RMS(Cart)= 0.00002369 RMS(Int)= 0.00120434 Iteration 6 RMS(Cart)= 0.00000847 RMS(Int)= 0.00120884 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00121046 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00121104 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00121124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10062 -0.01063 0.00438 -0.10737 -0.10299 1.99763 R2 2.35918 0.08053 -0.00802 0.44295 0.43493 2.79411 R3 2.51057 0.03651 -0.02344 0.17414 0.15069 2.66126 R4 2.89437 -0.01855 -0.00471 -0.30881 -0.31351 2.58086 R5 1.89689 0.00336 -0.00204 0.01373 0.01169 1.90858 R6 1.92310 -0.00748 0.00110 -0.03305 -0.03195 1.89115 A1 2.26625 -0.03174 -0.05986 -0.39104 -0.44757 1.81868 A2 1.91669 0.00398 0.05505 0.19388 0.25750 2.17419 A3 1.97258 0.03643 0.03607 0.14435 0.18470 2.15729 A4 1.27100 -0.06374 -0.09645 -0.12902 -0.22548 1.04553 A5 2.09050 0.00260 -0.00448 0.01460 0.01009 2.10059 A6 2.04710 0.00052 0.01847 0.03294 0.05137 2.09846 A7 2.08273 -0.00375 -0.01510 -0.05903 -0.07418 2.00855 D1 1.72788 -0.01436 -0.00000 0.00000 -0.00000 1.72788 D2 -1.99746 0.00930 0.09685 -0.01576 0.07008 -1.92739 D3 -0.41124 0.00027 0.03021 -0.11527 -0.08168 -0.49292 D4 3.10603 0.00292 0.03665 -0.06960 -0.02959 3.07644 D5 -3.08629 -0.00371 -0.02423 0.09629 0.06869 -3.01760 D6 0.43098 -0.00105 -0.01779 0.14195 0.12078 0.55176 Item Value Threshold Converged? Maximum Force 0.080530 0.000450 NO RMS Force 0.028684 0.000300 NO Maximum Displacement 0.590287 0.001800 NO RMS Displacement 0.230517 0.001200 NO Predicted change in Energy=-6.307979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.334422 0.408912 0.410836 2 6 0 0.084075 0.083984 1.385110 3 8 0 1.267695 -0.684327 1.826625 4 8 0 1.102916 0.610573 2.228261 5 7 0 -1.226531 -0.181259 1.826928 6 1 0 -2.011749 0.301937 1.414613 7 1 0 -1.385016 -0.539821 2.747704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.057100 0.000000 3 O 2.017580 1.478578 0.000000 4 O 1.983503 1.423460 1.365734 0.000000 5 N 2.188651 1.408278 2.544453 2.492868 0.000000 6 H 2.554120 2.107333 3.449235 3.233948 1.009975 7 H 3.052459 2.098576 2.811786 2.789808 1.000755 6 7 6 H 0.000000 7 H 1.696609 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1401816 6.8188597 6.1390282 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7063510652 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.132999 0.093704 -0.049910 Rot= 0.999440 -0.018717 -0.021772 -0.017175 Ang= -3.83 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) = -245.048626078 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0032 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 1 -0.020146611 0.004834197 -0.022976163 2 6 0.031244705 -0.011398929 0.039282019 3 8 -0.027117026 -0.076057535 -0.030418449 4 8 -0.022274409 0.082277458 0.028888629 5 7 0.025132185 -0.000607788 -0.019396637 6 1 0.007542960 0.000607329 -0.002467827 7 1 0.005618196 0.000345268 0.007088429 ------------------------------------------------------------------- Cartesian Forces: Max 0.082277458 RMS 0.031095521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089193339 RMS 0.027496172 Search for a local minimum. Step number 9 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.41D-03 DEPred=-6.31D-02 R= 3.83D-02 Trust test= 3.83D-02 RLast= 8.45D-01 DXMaxT set to 5.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37551 R2 0.03468 0.63700 R3 0.02239 -0.00310 0.73221 R4 0.02154 0.08562 0.05625 0.28279 R5 -0.00442 -0.00830 -0.00045 -0.01451 0.47562 R6 -0.00027 -0.01612 0.00091 -0.00965 -0.00270 A1 0.02373 0.09254 -0.00290 0.08857 -0.00490 A2 0.00638 -0.09478 0.05635 0.00251 0.00161 A3 0.01364 -0.00621 -0.02580 -0.04988 0.00053 A4 0.00969 0.23811 0.12473 0.11857 -0.00498 A5 -0.00435 0.00516 0.00160 -0.00552 0.00201 A6 0.00181 0.00409 0.00023 0.00663 -0.00618 A7 0.00001 -0.01204 -0.01223 -0.01321 0.00224 D1 0.08463 -0.07161 0.07615 0.15210 -0.02045 D2 0.01466 -0.07846 -0.00609 0.00651 -0.00618 D3 -0.02528 -0.00856 -0.01688 -0.04130 0.00887 D4 -0.01447 0.00545 -0.00938 -0.01584 0.00219 D5 0.01193 -0.00028 0.00968 0.01890 -0.00204 D6 0.02274 0.01374 0.01718 0.04436 -0.00873 R6 A1 A2 A3 A4 R6 0.42908 A1 -0.00499 0.14987 A2 0.00201 -0.05072 0.15153 A3 0.00059 -0.04890 -0.06892 0.22749 A4 -0.00810 -0.03411 0.00263 0.03043 0.69249 A5 -0.00634 -0.00571 -0.00188 -0.00026 0.00288 A6 0.02039 0.01120 0.01518 -0.01408 0.00584 A7 -0.01583 -0.00360 -0.01178 0.01271 -0.01184 D1 -0.01093 0.10846 0.06691 0.12589 0.02764 D2 -0.00686 0.02139 0.04000 0.01185 -0.09345 D3 0.00542 -0.02236 -0.00010 -0.03811 -0.03044 D4 -0.00355 -0.00248 -0.00601 -0.02742 -0.04257 D5 -0.00198 0.01431 0.00692 0.03539 0.05852 D6 -0.01094 0.03419 0.00101 0.04608 0.04639 A5 A6 A7 D1 D2 A5 0.15502 A6 -0.00629 0.14337 A7 -0.01246 0.00730 0.13895 D1 -0.02815 0.05720 -0.01696 0.80806 D2 -0.00337 0.02400 -0.01639 0.18661 0.08901 D3 0.00439 -0.01478 -0.00134 -0.18061 -0.04703 D4 0.00721 -0.00085 0.00132 -0.12352 -0.03400 D5 -0.00202 0.00388 -0.01160 0.09162 0.02957 D6 0.00080 0.01781 -0.00894 0.14871 0.04259 D3 D4 D5 D6 D3 0.06202 D4 0.02902 0.04884 D5 -0.03038 -0.01594 0.04280 D6 -0.03487 -0.02463 0.02873 0.06749 ITU= -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.01688 0.03115 0.11205 0.12888 Eigenvalues --- 0.16540 0.20242 0.33038 0.36879 0.42981 Eigenvalues --- 0.46081 0.47821 0.73840 1.008811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40982465D-02 EMin= 3.10804206D-03 Quartic linear search produced a step of -0.49748. Iteration 1 RMS(Cart)= 0.08891606 RMS(Int)= 0.04047459 Iteration 2 RMS(Cart)= 0.03134377 RMS(Int)= 0.00415472 Iteration 3 RMS(Cart)= 0.00050966 RMS(Int)= 0.00414714 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00414714 Iteration 1 RMS(Cart)= 0.00233552 RMS(Int)= 0.00136911 Iteration 2 RMS(Cart)= 0.00078387 RMS(Int)= 0.00151400 Iteration 3 RMS(Cart)= 0.00026301 RMS(Int)= 0.00161859 Iteration 4 RMS(Cart)= 0.00008824 RMS(Int)= 0.00165857 Iteration 5 RMS(Cart)= 0.00002960 RMS(Int)= 0.00167248 Iteration 6 RMS(Cart)= 0.00000993 RMS(Int)= 0.00167720 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00167879 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00167933 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00167951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99763 0.01789 0.05124 0.00567 0.05691 2.05454 R2 2.79411 -0.04323 -0.21637 0.05768 -0.15869 2.63542 R3 2.66126 -0.04034 -0.07497 0.00465 -0.07032 2.59094 R4 2.58086 0.08919 0.15597 0.21757 0.37356 2.95442 R5 1.90858 -0.00457 -0.00581 0.00154 -0.00427 1.90430 R6 1.89115 0.00551 0.01589 0.00238 0.01828 1.90943 A1 1.81868 0.03074 0.22266 -0.06897 0.15397 1.97265 A2 2.17419 -0.01541 -0.12810 0.01038 -0.12414 2.05006 A3 2.15729 -0.02158 -0.09188 0.11232 0.01788 2.17517 A4 1.04553 -0.02158 0.11217 -0.10175 0.01042 1.05595 A5 2.10059 -0.00498 -0.00502 0.00173 -0.00482 2.09577 A6 2.09846 -0.00538 -0.02555 -0.00392 -0.03101 2.06746 A7 2.00855 0.00807 0.03690 0.03703 0.07232 2.08088 D1 1.72788 0.01625 0.00000 0.00000 -0.00000 1.72788 D2 -1.92739 0.00309 -0.03486 0.08747 0.06812 -1.85927 D3 -0.49292 -0.00262 0.04064 0.12472 0.15866 -0.33426 D4 3.07644 0.00160 0.01472 0.02216 0.02978 3.10621 D5 -3.01760 0.00088 -0.03417 0.03220 0.00514 -3.01246 D6 0.55176 0.00510 -0.06008 -0.07036 -0.12374 0.42802 Item Value Threshold Converged? Maximum Force 0.089193 0.000450 NO RMS Force 0.027843 0.000300 NO Maximum Displacement 0.221351 0.001800 NO RMS Displacement 0.108652 0.001200 NO Predicted change in Energy=-2.425282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.246602 0.411847 0.386767 2 6 0 0.108338 0.000814 1.383749 3 8 0 1.197388 -0.754183 1.818344 4 8 0 1.049089 0.727707 2.294020 5 7 0 -1.178618 -0.160621 1.828164 6 1 0 -1.931748 0.344697 1.388918 7 1 0 -1.325240 -0.570262 2.740117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087216 0.000000 3 O 2.076784 1.394605 0.000000 4 O 2.093171 1.497323 1.563412 0.000000 5 N 2.106323 1.371066 2.449044 2.443118 0.000000 6 H 2.398755 2.068873 3.344164 3.138677 1.007714 7 H 2.995577 2.054509 2.692052 2.742474 1.010427 6 7 6 H 0.000000 7 H 1.740902 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): 18.9811237 7.4149307 6.2238726 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.8739647487 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.018146 -0.043850 0.017371 Rot= 0.999956 0.006728 0.006595 0.000085 Ang= 1.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.065248345 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0041 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 1 -0.008993002 -0.004815645 -0.002386415 2 6 0.027871107 0.032732185 0.019412309 3 8 -0.023464782 0.017423048 0.006505920 4 8 -0.004041201 -0.029595837 -0.017571964 5 7 0.005211699 -0.018478472 -0.005409469 6 1 0.003486265 -0.001900612 0.001066469 7 1 -0.000070086 0.004635333 -0.001616850 ------------------------------------------------------------------- Cartesian Forces: Max 0.032732185 RMS 0.015230270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033015690 RMS 0.013724638 Search for a local minimum. Step number 10 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.66D-02 DEPred=-2.43D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 9.3256D-01 1.5445D+00 Trust test= 6.85D-01 RLast= 5.15D-01 DXMaxT set to 9.33D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37383 R2 0.03131 0.66031 R3 0.02055 0.00378 0.73423 R4 0.02372 0.16840 0.08894 0.40062 R5 -0.00312 0.00395 0.00502 -0.00273 0.47625 R6 0.00038 0.00026 0.00951 0.00077 -0.00163 A1 0.00866 0.03656 -0.01868 0.02125 0.00018 A2 0.01320 -0.08913 0.05770 -0.01181 -0.00479 A3 0.01920 0.03206 -0.01116 0.00039 0.00344 A4 0.02675 0.35865 0.17684 0.20427 -0.00761 A5 -0.00364 0.01138 0.00471 -0.00148 0.00208 A6 0.00356 -0.00401 -0.00514 -0.00165 -0.00887 A7 -0.00216 -0.00674 -0.00801 -0.00834 0.00464 D1 0.07780 -0.10328 0.07255 0.07452 -0.02238 D2 0.01810 -0.08076 -0.01345 0.02860 -0.00641 D3 -0.02252 -0.00072 -0.01769 -0.01568 0.00975 D4 -0.01385 0.00257 -0.01432 0.00061 0.00338 D5 0.01112 -0.00711 0.00902 -0.00306 -0.00415 D6 0.01979 -0.00381 0.01240 0.01322 -0.01053 R6 A1 A2 A3 A4 R6 0.43020 A1 -0.00028 0.10178 A2 -0.00438 -0.01255 0.13053 A3 0.00544 -0.04282 -0.09133 0.24074 A4 -0.00624 0.03550 -0.08158 0.01170 0.61844 A5 -0.00600 -0.00144 -0.00589 -0.00029 0.00045 A6 0.01739 0.01915 0.01429 -0.02287 -0.01737 A7 -0.01351 -0.01311 -0.00849 0.02078 0.01435 D1 -0.01471 0.09019 0.07377 0.10376 0.01889 D2 -0.00720 0.01817 0.04104 0.01990 -0.12069 D3 0.00732 -0.01610 -0.00360 -0.02888 -0.04529 D4 -0.00197 -0.00815 -0.00130 -0.01830 -0.04086 D5 -0.00473 0.01695 0.00651 0.02312 0.05505 D6 -0.01402 0.02490 0.00882 0.03370 0.05948 A5 A6 A7 D1 D2 A5 0.15498 A6 -0.00771 0.14541 A7 -0.01109 0.00634 0.13886 D1 -0.02858 0.06481 -0.02318 0.76850 D2 -0.00451 0.02471 -0.01706 0.18629 0.10374 D3 0.00426 -0.01782 0.00127 -0.17228 -0.04195 D4 0.00753 -0.00102 0.00101 -0.11868 -0.02830 D5 -0.00266 0.00628 -0.01304 0.09063 0.02432 D6 0.00060 0.02308 -0.01330 0.14423 0.03797 D3 D4 D5 D6 D3 0.06251 D4 0.03035 0.04931 D5 -0.03347 -0.01757 0.04664 D6 -0.03711 -0.02712 0.03403 0.07253 ITU= 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01771 0.03111 0.09991 0.12599 Eigenvalues --- 0.16443 0.27012 0.27832 0.32843 0.37343 Eigenvalues --- 0.43276 0.47772 0.73807 1.186361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57629773D-02 EMin= 7.14084605D-04 Quartic linear search produced a step of -0.22627. Iteration 1 RMS(Cart)= 0.10787450 RMS(Int)= 0.10671607 Iteration 2 RMS(Cart)= 0.08335334 RMS(Int)= 0.03362815 Iteration 3 RMS(Cart)= 0.02213231 RMS(Int)= 0.02554098 Iteration 4 RMS(Cart)= 0.00152571 RMS(Int)= 0.02552663 Iteration 5 RMS(Cart)= 0.00006181 RMS(Int)= 0.02552658 Iteration 6 RMS(Cart)= 0.00000458 RMS(Int)= 0.02552658 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.02552658 Iteration 1 RMS(Cart)= 0.00109286 RMS(Int)= 0.00072613 Iteration 2 RMS(Cart)= 0.00033902 RMS(Int)= 0.00080004 Iteration 3 RMS(Cart)= 0.00010516 RMS(Int)= 0.00084908 Iteration 4 RMS(Cart)= 0.00003262 RMS(Int)= 0.00086628 Iteration 5 RMS(Cart)= 0.00001012 RMS(Int)= 0.00087179 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00087351 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00087405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 -0.00078 -0.01288 0.00886 -0.00401 2.05053 R2 2.63542 -0.01834 0.03591 0.02739 0.06330 2.69872 R3 2.59094 -0.00818 0.01591 0.02173 0.03764 2.62858 R4 2.95442 -0.03302 -0.08452 0.12301 0.03849 2.99291 R5 1.90430 -0.00402 0.00097 -0.00594 -0.00497 1.89933 R6 1.90943 -0.00333 -0.00414 0.00371 -0.00042 1.90901 A1 1.97265 0.01606 -0.03484 0.09448 -0.01382 1.95883 A2 2.05006 -0.00126 0.02809 -0.13614 -0.15704 1.89302 A3 2.17517 -0.02216 -0.00405 -0.17208 -0.21848 1.95668 A4 1.05595 -0.03010 -0.00236 -0.31417 -0.31653 0.73942 A5 2.09577 -0.00167 0.00109 -0.01561 -0.01589 2.07988 A6 2.06746 0.00111 0.00702 -0.05987 -0.05423 2.01322 A7 2.08088 -0.00016 -0.01636 0.05637 0.03851 2.11939 D1 1.72788 0.00520 0.00000 0.00000 -0.00000 1.72787 D2 -1.85927 -0.01211 -0.01541 -0.55317 -0.56035 -2.41962 D3 -0.33426 -0.00692 -0.03590 -0.25019 -0.25954 -0.59380 D4 3.10621 -0.00423 -0.00674 -0.18866 -0.16937 2.93684 D5 -3.01246 0.00745 -0.00116 0.27317 0.24598 -2.76648 D6 0.42802 0.01014 0.02800 0.33470 0.33615 0.76416 Item Value Threshold Converged? Maximum Force 0.033016 0.000450 NO RMS Force 0.014020 0.000300 NO Maximum Displacement 0.531964 0.001800 NO RMS Displacement 0.193997 0.001200 NO Predicted change in Energy=-2.207677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.239549 0.462324 0.504365 2 6 0 0.169707 0.178909 1.549460 3 8 0 1.085608 -0.862807 1.889201 4 8 0 1.009025 0.714308 2.012517 5 7 0 -1.147966 -0.172533 1.823447 6 1 0 -1.892034 0.308409 1.348839 7 1 0 -1.298078 -0.628611 2.712250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085092 0.000000 3 O 2.095127 1.428101 0.000000 4 O 1.711756 1.097965 1.583781 0.000000 5 N 2.016982 1.390986 2.338729 2.339838 0.000000 6 H 2.297928 2.075523 3.245010 3.003559 1.005085 7 H 2.903307 2.039255 2.532630 2.759671 1.010204 6 7 6 H 0.000000 7 H 1.757748 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): 19.7468954 8.5448791 6.6032219 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 129.9469817578 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-5066/635194/Gau-192569.chk" B after Tr= -0.121287 -0.332236 -0.018324 Rot= 0.998545 0.050059 -0.012232 0.015886 Ang= 6.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.954399344 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.9989 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 1 -0.028446367 -0.012418800 -0.038269266 2 6 -0.306529207 -0.190717091 -0.262264760 3 8 0.019323278 0.003052186 0.007733491 4 8 0.331034567 0.195724343 0.260125958 5 7 -0.004062500 -0.002037434 0.026902225 6 1 -0.000733959 0.000962968 0.004228552 7 1 -0.010585811 0.005433829 0.001543800 ------------------------------------------------------------------- Cartesian Forces: Max 0.331034567 RMS 0.141160421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.237221180 RMS 0.290451309 Search for a local minimum. Step number 11 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 11 10 DE= 1.11D-01 DEPred=-2.21D-02 R=-5.02D+00 Trust test=-5.02D+00 RLast= 8.76D-01 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37459 R2 0.02887 0.63681 R3 0.01462 -0.02426 0.71727 R4 0.02159 0.12520 0.03939 0.32111 R5 -0.00456 0.00135 0.00316 -0.01357 0.47546 R6 -0.00045 0.00503 0.01081 -0.00199 -0.00229 A1 0.01349 0.05614 -0.00679 0.06829 0.00378 A2 0.01516 -0.08732 0.06048 -0.00550 -0.00465 A3 0.01078 -0.01161 -0.03612 -0.08686 -0.00288 A4 0.10322 0.71944 0.20902 0.71083 -0.00523 A5 -0.00449 0.00910 0.00399 -0.00784 0.00185 A6 0.00474 -0.00547 -0.00708 0.00147 -0.00920 A7 -0.00358 -0.00812 -0.00807 -0.01541 0.00438 D1 0.08099 -0.13526 0.05301 0.04843 -0.02593 D2 0.02308 -0.05627 -0.01306 0.05913 -0.00795 D3 -0.02193 0.01767 -0.01147 0.00212 0.01019 D4 -0.01245 0.01779 -0.00951 0.01994 0.00399 D5 0.00958 -0.02991 0.00019 -0.02781 -0.00519 D6 0.01906 -0.02979 0.00215 -0.00999 -0.01139 R6 A1 A2 A3 A4 R6 0.42910 A1 0.00291 0.09375 A2 -0.00434 -0.01385 0.12744 A3 0.00208 -0.01625 -0.08970 0.18984 A4 0.00660 0.04054 -0.08650 0.01650 4.11900 A5 -0.00609 0.00025 -0.00616 -0.00299 -0.00840 A6 0.01717 0.01847 0.01474 -0.02374 0.00476 A7 -0.01388 -0.01070 -0.00819 0.01877 -0.00809 D1 -0.01302 0.11552 0.06978 0.07257 0.15281 D2 -0.00954 0.01687 0.04295 0.01579 0.10751 D3 0.00590 -0.02282 -0.00171 -0.02138 -0.00868 D4 -0.00268 -0.01489 0.00022 -0.01050 0.00243 D5 -0.00412 0.02406 0.00624 0.01291 0.00307 D6 -0.01270 0.03200 0.00818 0.02379 0.01418 A5 A6 A7 D1 D2 A5 0.15494 A6 -0.00810 0.14639 A7 -0.01095 0.00570 0.13908 D1 -0.03124 0.06510 -0.02267 0.76263 D2 -0.00588 0.02840 -0.02091 0.19476 0.12055 D3 0.00463 -0.01682 -0.00010 -0.16574 -0.04006 D4 0.00779 0.00010 -0.00010 -0.11241 -0.02459 D5 -0.00321 0.00570 -0.01229 0.08361 0.02183 D6 -0.00004 0.02261 -0.01230 0.13694 0.03729 D3 D4 D5 D6 D3 0.06029 D4 0.02905 0.04859 D5 -0.03159 -0.01628 0.04488 D6 -0.03432 -0.02524 0.03168 0.06927 ITU= -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.02882 0.03202 0.08909 0.11854 Eigenvalues --- 0.16186 0.16798 0.32642 0.37362 0.42998 Eigenvalues --- 0.47607 0.50858 0.73970 4.405941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.10660580D-02 EMin= 3.85740240D-03 Quartic linear search produced a step of -0.74912. Iteration 1 RMS(Cart)= 0.11736217 RMS(Int)= 0.03809239 Iteration 2 RMS(Cart)= 0.07243750 RMS(Int)= 0.02071138 Iteration 3 RMS(Cart)= 0.00320772 RMS(Int)= 0.02043138 Iteration 4 RMS(Cart)= 0.00000633 RMS(Int)= 0.02043138 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.02043138 Iteration 1 RMS(Cart)= 0.00178788 RMS(Int)= 0.00104547 Iteration 2 RMS(Cart)= 0.00056294 RMS(Int)= 0.00115275 Iteration 3 RMS(Cart)= 0.00017727 RMS(Int)= 0.00122502 Iteration 4 RMS(Cart)= 0.00005582 RMS(Int)= 0.00125078 Iteration 5 RMS(Cart)= 0.00001758 RMS(Int)= 0.00125917 Iteration 6 RMS(Cart)= 0.00000554 RMS(Int)= 0.00126183 Iteration 7 RMS(Cart)= 0.00000174 RMS(Int)= 0.00126267 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00126294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05053 0.03178 0.00301 0.00669 0.00970 2.06023 R2 2.69872 0.14343 -0.04742 -0.05808 -0.10549 2.59323 R3 2.62858 0.01991 -0.02820 -0.03463 -0.06283 2.56575 R4 2.99291 0.19915 -0.02884 0.00021 -0.02862 2.96429 R5 1.89933 -0.00099 0.00372 -0.00103 0.00269 1.90202 R6 1.90901 0.00048 0.00032 0.00029 0.00061 1.90962 A1 1.95883 0.00436 0.01035 -0.10507 -0.03634 1.92249 A2 1.89302 -0.00452 0.11764 -0.12282 0.03506 1.92808 A3 1.95668 0.00399 0.16367 -0.25387 -0.05638 1.90031 A4 0.73942 1.23722 0.23712 0.08054 0.31766 1.05708 A5 2.07988 -0.00391 0.01190 -0.02525 -0.01285 2.06703 A6 2.01322 0.01069 0.04063 -0.03111 0.01002 2.02324 A7 2.11939 -0.00847 -0.02885 -0.00042 -0.02870 2.09069 D1 1.72787 0.07126 0.00000 0.00000 0.00000 1.72788 D2 -2.41962 0.07152 0.41977 -0.42690 -0.01898 -2.43860 D3 -0.59380 0.00087 0.19443 -0.23056 -0.05695 -0.65075 D4 2.93684 0.00713 0.12688 -0.08169 0.02461 2.96145 D5 -2.76648 -0.00416 -0.18427 0.16613 0.00244 -2.76404 D6 0.76416 0.00209 -0.25181 0.31500 0.08400 0.84816 Item Value Threshold Converged? Maximum Force 1.237221 0.000450 NO RMS Force 0.297724 0.000300 NO Maximum Displacement 0.613501 0.001800 NO RMS Displacement 0.181874 0.001200 NO Predicted change in Energy=-8.095787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.182768 0.441056 0.455414 2 6 0 0.088570 0.209489 1.516591 3 8 0 0.978476 -0.774783 1.866471 4 8 0 1.333675 0.724927 2.158572 5 7 0 -1.169627 -0.214756 1.800161 6 1 0 -1.941046 0.218927 1.320695 7 1 0 -1.307005 -0.604859 2.722175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090226 0.000000 3 O 2.025462 1.372276 0.000000 4 O 2.075071 1.492684 1.568636 0.000000 5 N 2.016781 1.357739 2.220895 2.697774 0.000000 6 H 2.304047 2.039069 3.131923 3.417876 1.006507 7 H 2.907157 2.015992 2.446330 3.009846 1.010525 6 7 6 H 0.000000 7 H 1.744929 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6144601 7.1979549 6.0478534 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6135810126 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= 9.22D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.086550 -0.070691 0.008518 Rot= 0.999273 0.019078 -0.016225 0.028733 Ang= 4.37 deg. B after Tr= 0.084801 0.228699 0.039477 Rot= 0.999541 -0.026833 0.003214 0.013713 Ang= -3.47 deg. 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) = -245.044804103 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0034 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 1 -0.005133833 0.013559961 0.000568375 2 6 0.039142225 -0.041063561 -0.049072782 3 8 0.029750788 0.022131812 0.008863937 4 8 -0.037325461 -0.019119484 0.010628122 5 7 -0.016732204 0.018604193 0.022576361 6 1 -0.002902248 0.004170631 0.006727490 7 1 -0.006799267 0.001716449 -0.000291504 ------------------------------------------------------------------- Cartesian Forces: Max 0.049072782 RMS 0.022273548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067886715 RMS 0.027073546 Search for a local minimum. Step number 12 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 12 10 DE= 2.04D-02 DEPred=-8.10D-02 R=-2.53D-01 Trust test=-2.53D-01 RLast= 8.91D-01 DXMaxT set to 2.33D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37292 R2 0.03271 0.61331 R3 0.01871 0.00683 0.74203 R4 0.02171 0.15504 0.08368 0.38696 R5 -0.00366 0.01518 0.00843 -0.00407 0.47510 R6 -0.00015 0.01680 0.01462 0.00173 -0.00283 A1 0.01138 0.00472 -0.02344 0.02359 0.00628 A2 0.01304 -0.08053 0.06047 -0.01387 -0.00756 A3 0.01746 0.08466 0.01592 -0.01523 -0.00135 A4 0.02081 0.30813 0.17176 0.20586 0.01477 A5 -0.00395 0.01612 0.00576 -0.00239 0.00137 A6 0.00273 -0.00211 -0.00747 -0.00372 -0.01051 A7 -0.00235 -0.00279 -0.00758 -0.00816 0.00474 D1 0.07361 -0.09765 0.06893 0.05049 -0.02597 D2 0.02204 -0.06102 0.00698 0.02229 -0.00906 D3 -0.02027 0.00860 -0.00904 -0.01091 0.00949 D4 -0.01087 0.00228 -0.00629 0.00371 0.00421 D5 0.00695 -0.01163 -0.00540 -0.00716 -0.00556 D6 0.01635 -0.01796 -0.00265 0.00745 -0.01085 R6 A1 A2 A3 A4 R6 0.42865 A1 0.00767 0.09085 A2 -0.00791 -0.00608 0.12632 A3 0.00089 -0.01691 -0.10257 0.24562 A4 0.02128 -0.01176 -0.07692 0.09133 0.41150 A5 -0.00665 0.00208 -0.00749 -0.00467 0.01247 A6 0.01533 0.02193 0.01394 -0.02901 -0.02322 A7 -0.01313 -0.00964 -0.01014 0.01744 0.02793 D1 -0.01550 0.12356 0.05754 0.07236 -0.00008 D2 -0.01104 0.02037 0.04355 0.04641 -0.07534 D3 0.00587 -0.02149 0.00092 -0.01304 -0.01675 D4 -0.00189 -0.01760 0.00494 0.00452 -0.02926 D5 -0.00545 0.02632 0.00098 -0.00664 0.02811 D6 -0.01322 0.03022 0.00499 0.01093 0.01560 A5 A6 A7 D1 D2 A5 0.15460 A6 -0.00861 0.14519 A7 -0.01090 0.00508 0.14020 D1 -0.03058 0.05575 -0.01938 0.72548 D2 -0.00781 0.02898 -0.02412 0.18987 0.13669 D3 0.00357 -0.01461 -0.00189 -0.15775 -0.03376 D4 0.00725 0.00344 -0.00232 -0.10274 -0.01447 D5 -0.00246 0.00147 -0.00975 0.06889 0.01000 D6 0.00123 0.01952 -0.01018 0.12390 0.02929 D3 D4 D5 D6 D3 0.06016 D4 0.03003 0.05017 D5 -0.03200 -0.01736 0.04514 D6 -0.03363 -0.02573 0.03128 0.06768 ITU= -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70827. Iteration 1 RMS(Cart)= 0.11186904 RMS(Int)= 0.05301507 Iteration 2 RMS(Cart)= 0.06088773 RMS(Int)= 0.00695922 Iteration 3 RMS(Cart)= 0.00295644 RMS(Int)= 0.00626745 Iteration 4 RMS(Cart)= 0.00000494 RMS(Int)= 0.00626745 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00626745 Iteration 1 RMS(Cart)= 0.00030143 RMS(Int)= 0.00017675 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00019526 Iteration 3 RMS(Cart)= 0.00003244 RMS(Int)= 0.00020829 Iteration 4 RMS(Cart)= 0.00001064 RMS(Int)= 0.00021315 Iteration 5 RMS(Cart)= 0.00000349 RMS(Int)= 0.00021480 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00021535 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00188 -0.00403 0.00000 -0.00403 2.05620 R2 2.59323 -0.00210 0.02989 0.00000 0.02989 2.62311 R3 2.56575 0.02290 0.01784 0.00000 0.01784 2.58359 R4 2.96429 -0.02475 -0.00699 0.00000 -0.00699 2.95730 R5 1.90202 0.00082 0.00162 0.00000 0.00162 1.90364 R6 1.90962 -0.00000 -0.00013 0.00000 -0.00013 1.90948 A1 1.92249 -0.00110 0.03553 0.00000 0.05212 1.97461 A2 1.92808 0.00831 0.08640 0.00000 0.10141 2.02949 A3 1.90031 0.05479 0.19468 0.00000 0.20870 2.10901 A4 1.05708 -0.06789 -0.00080 0.00000 -0.00080 1.05628 A5 2.06703 -0.00098 0.02036 0.00000 0.02144 2.08847 A6 2.02324 0.00590 0.03132 0.00000 0.03240 2.05564 A7 2.09069 -0.00699 -0.00695 0.00000 -0.00579 2.08489 D1 1.72788 0.01275 -0.00000 0.00000 -0.00000 1.72788 D2 -2.43860 0.05722 0.41032 0.00000 0.40832 -2.03028 D3 -0.65075 0.01431 0.22416 0.00000 0.22067 -0.43007 D4 2.96145 0.02064 0.10253 0.00000 0.09940 3.06085 D5 -2.76404 -0.02469 -0.17595 0.00000 -0.17282 -2.93685 D6 0.84816 -0.01837 -0.29758 0.00000 -0.29409 0.55407 Item Value Threshold Converged? Maximum Force 0.067887 0.000450 NO RMS Force 0.027578 0.000300 NO Maximum Displacement 0.371092 0.001800 NO RMS Displacement 0.157199 0.001200 NO Predicted change in Energy=-6.970192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.222732 0.419669 0.396214 2 6 0 0.102164 0.055448 1.414426 3 8 0 1.141667 -0.767204 1.826094 4 8 0 1.137302 0.739093 2.250445 5 7 0 -1.180625 -0.176850 1.826331 6 1 0 -1.942354 0.312532 1.384684 7 1 0 -1.315073 -0.582690 2.741884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088094 0.000000 3 O 2.073082 1.388091 0.000000 4 O 2.092042 1.495931 1.564936 0.000000 5 N 2.090569 1.367178 2.396155 2.528164 0.000000 6 H 2.382467 2.060832 3.297251 3.227348 1.007362 7 H 2.978546 2.043998 2.628363 2.828916 1.010455 6 7 6 H 0.000000 7 H 1.742669 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): 19.3394054 7.3280339 6.1570664 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.8641141752 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= 9.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.038988 -0.031679 -0.000322 Rot= 0.999919 0.007023 -0.007329 0.007736 Ang= 1.46 deg. B after Tr= 0.044448 0.041976 -0.005572 Rot= 0.999668 -0.012035 0.008816 -0.020992 Ang= -2.95 deg. 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) = -245.068594586 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0040 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 1 -0.007948630 -0.001124030 -0.000735807 2 6 0.030468165 0.012526852 0.002833344 3 8 -0.011575922 0.021167918 0.006327732 4 8 -0.018049450 -0.029626379 -0.011555136 5 7 0.006467075 -0.007054688 0.001579949 6 1 0.002338923 -0.000073127 0.002758119 7 1 -0.001700160 0.004183454 -0.001208202 ------------------------------------------------------------------- Cartesian Forces: Max 0.030468165 RMS 0.012433473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050739595 RMS 0.015259006 Search for a local minimum. Step number 13 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 13 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37253 R2 0.02933 0.47104 R3 0.01931 -0.03106 0.72203 R4 0.01813 0.10627 0.07727 0.38368 R5 -0.00296 0.02618 0.00671 0.00742 0.47370 R6 0.00092 0.03189 0.01266 0.01430 -0.00522 A1 0.01206 -0.03093 -0.03423 -0.00559 0.00373 A2 0.01268 -0.05224 0.07456 -0.00193 -0.00625 A3 0.01890 0.09652 0.00438 0.01740 -0.00221 A4 0.01590 0.21232 0.18349 0.14420 0.02514 A5 -0.00350 0.02480 0.00559 0.00514 0.00035 A6 0.00239 0.01130 -0.00022 -0.00113 -0.01030 A7 -0.00160 -0.00102 -0.01196 -0.00174 0.00352 D1 0.07079 -0.09533 0.08407 0.02589 -0.02391 D2 0.02105 -0.07580 0.00101 0.00541 -0.00843 D3 -0.01927 0.01045 -0.01605 -0.00593 0.00734 D4 -0.01085 -0.01408 -0.01402 -0.00641 0.00387 D5 0.00651 0.00857 0.00684 0.00278 -0.00441 D6 0.01494 -0.01596 0.00886 0.00230 -0.00787 R6 A1 A2 A3 A4 R6 0.42532 A1 0.00805 0.10366 A2 -0.00731 -0.00161 0.11604 A3 -0.00135 -0.02294 -0.10563 0.22115 A4 0.03537 -0.02039 -0.05708 0.11571 0.46615 A5 -0.00846 0.00019 -0.00634 -0.00409 0.02113 A6 0.01501 0.02407 0.00988 -0.02998 -0.01326 A7 -0.01464 -0.01164 -0.00678 0.02010 0.02979 D1 -0.01407 0.12276 0.05590 0.08489 -0.02105 D2 -0.00926 0.02620 0.03394 0.02271 -0.11950 D3 0.00373 -0.01836 -0.00093 -0.02595 -0.01651 D4 -0.00109 -0.01373 0.00264 -0.00872 -0.04860 D5 -0.00558 0.02204 0.00270 0.01105 0.05081 D6 -0.01039 0.02668 0.00627 0.02828 0.01872 A5 A6 A7 D1 D2 A5 0.15383 A6 -0.00834 0.14381 A7 -0.01206 0.00570 0.13897 D1 -0.02925 0.05636 -0.02120 0.72621 D2 -0.00636 0.02771 -0.02207 0.20907 0.14537 D3 0.00238 -0.01491 -0.00236 -0.14929 -0.03261 D4 0.00751 0.00365 -0.00169 -0.09386 -0.01237 D5 -0.00224 0.00083 -0.00989 0.05649 0.00646 D6 0.00289 0.01938 -0.00922 0.11193 0.02670 D3 D4 D5 D6 D3 0.05743 D4 0.02978 0.05014 D5 -0.03099 -0.01737 0.04483 D6 -0.03013 -0.02552 0.02993 0.06305 ITU= 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.03002 0.04678 0.08088 0.12237 Eigenvalues --- 0.16425 0.20831 0.25012 0.32948 0.37435 Eigenvalues --- 0.42306 0.47324 0.69997 0.935941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.05663900D-03 EMin= 6.40221011D-03 Quartic linear search produced a step of 0.00714. Iteration 1 RMS(Cart)= 0.08101226 RMS(Int)= 0.00535995 Iteration 2 RMS(Cart)= 0.00414311 RMS(Int)= 0.00095291 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00095291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095291 Iteration 1 RMS(Cart)= 0.00035552 RMS(Int)= 0.00022213 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00024474 Iteration 3 RMS(Cart)= 0.00003413 RMS(Int)= 0.00025971 Iteration 4 RMS(Cart)= 0.00001058 RMS(Int)= 0.00026495 Iteration 5 RMS(Cart)= 0.00000328 RMS(Int)= 0.00026663 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00026715 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 -0.00057 0.00001 0.00577 0.00578 2.06198 R2 2.62311 -0.01872 -0.00009 0.03072 0.03063 2.65374 R3 2.58359 -0.00522 -0.00005 0.04911 0.04906 2.63265 R4 2.95730 -0.03160 0.00002 -0.03846 -0.03844 2.91886 R5 1.90364 -0.00301 -0.00000 -0.00220 -0.00220 1.90144 R6 1.90948 -0.00255 0.00000 0.00226 0.00226 1.91174 A1 1.97461 0.01108 0.00001 0.07106 0.06905 2.04366 A2 2.02949 -0.00102 -0.00015 -0.08619 -0.08620 1.94328 A3 2.10901 -0.01242 -0.00047 -0.02490 -0.02606 2.08295 A4 1.05628 -0.05074 0.00000 -0.15729 -0.15729 0.89899 A5 2.08847 -0.00138 -0.00005 -0.00848 -0.00882 2.07965 A6 2.05564 0.00200 -0.00008 -0.01520 -0.01557 2.04007 A7 2.08489 -0.00179 0.00003 0.01125 0.01097 2.09587 D1 1.72788 0.01031 0.00000 0.00000 -0.00000 1.72788 D2 -2.03028 0.00679 -0.00122 -0.09245 -0.09619 -2.12647 D3 -0.43007 -0.00128 -0.00068 -0.02219 -0.02120 -0.45127 D4 3.06085 0.00271 -0.00032 0.01419 0.01544 3.07628 D5 -2.93685 -0.00148 0.00054 0.02018 0.01915 -2.91770 D6 0.55407 0.00251 0.00090 0.05656 0.05579 0.60986 Item Value Threshold Converged? Maximum Force 0.050740 0.000450 NO RMS Force 0.015394 0.000300 NO Maximum Displacement 0.209955 0.001800 NO RMS Displacement 0.082142 0.001200 NO Predicted change in Energy=-4.749145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207953 0.459111 0.435013 2 6 0 0.150120 0.075973 1.455048 3 8 0 1.163531 -0.805173 1.865696 4 8 0 1.037706 0.709774 2.139341 5 7 0 -1.168070 -0.178679 1.827016 6 1 0 -1.910974 0.331445 1.379467 7 1 0 -1.314455 -0.592450 2.738498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091151 0.000000 3 O 2.135040 1.404298 0.000000 4 O 1.912082 1.287544 1.544596 0.000000 5 N 2.058613 1.393137 2.414613 2.398404 0.000000 6 H 2.323391 2.078241 3.313744 3.068429 1.006197 7 H 2.954581 2.058886 2.635801 2.754530 1.011650 6 7 6 H 0.000000 7 H 1.748251 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): 19.9759308 7.8018160 6.4274446 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 126.1525979147 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= 7.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.017361 -0.172577 -0.016074 Rot= 0.999766 0.021606 -0.000563 -0.001256 Ang= 2.48 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) = -245.058363336 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0026 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 1 -0.007701048 -0.013685201 -0.011080841 2 6 -0.057405227 -0.018097037 -0.065519765 3 8 -0.003628510 0.011557651 -0.001005161 4 8 0.060739966 0.024994216 0.069109041 5 7 0.010563260 -0.010378090 0.007193874 6 1 0.001368183 -0.000774556 0.002662699 7 1 -0.003936625 0.006383017 -0.001359848 ------------------------------------------------------------------- Cartesian Forces: Max 0.069109041 RMS 0.029164262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.254175127 RMS 0.060223349 Search for a local minimum. Step number 14 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 14 13 DE= 1.02D-02 DEPred=-4.75D-03 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.37D-01 DXMaxT set to 1.17D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37297 R2 0.03361 0.48378 R3 0.01997 -0.03234 0.70761 R4 0.02222 0.09644 0.05426 0.35531 R5 -0.00271 0.02198 -0.00240 0.00094 0.47093 R6 0.00113 0.02874 0.00227 0.00915 -0.00826 A1 0.01153 -0.01629 -0.02370 0.00660 0.00504 A2 0.01275 -0.04645 0.07928 0.00849 -0.00348 A3 0.01771 0.07139 -0.02001 -0.02367 -0.00963 A4 0.04643 0.45849 0.15467 0.33986 0.00560 A5 -0.00337 0.01998 -0.00116 -0.00173 -0.00180 A6 0.00267 0.01511 0.00179 0.00436 -0.00955 A7 -0.00178 -0.00891 -0.02015 -0.01172 0.00128 D1 0.07313 -0.09886 0.08476 0.02355 -0.02421 D2 0.02247 -0.06318 0.01143 0.02619 -0.00459 D3 -0.01941 0.01337 -0.01794 -0.00249 0.00670 D4 -0.01107 -0.00636 -0.00559 0.00425 0.00614 D5 0.00695 0.00478 0.00095 -0.00258 -0.00580 D6 0.01529 -0.01495 0.01330 0.00416 -0.00636 R6 A1 A2 A3 A4 R6 0.42179 A1 0.00843 0.10134 A2 -0.00436 -0.00572 0.11572 A3 -0.00938 -0.01744 -0.09740 0.20084 A4 0.01004 -0.01995 -0.02209 0.01080 2.03561 A5 -0.01074 0.00187 -0.00449 -0.01012 0.00114 A6 0.01580 0.02312 0.00947 -0.02797 0.00629 A7 -0.01701 -0.01030 -0.00464 0.01368 -0.00528 D1 -0.01283 0.13046 0.05454 0.07309 0.07015 D2 -0.00469 0.02414 0.03120 0.02973 -0.02046 D3 0.00259 -0.02003 -0.00047 -0.02546 -0.03288 D4 0.00108 -0.01599 -0.00005 -0.00080 -0.03676 D5 -0.00684 0.02335 0.00492 0.00544 0.05947 D6 -0.00835 0.02738 0.00533 0.03010 0.05558 A5 A6 A7 D1 D2 A5 0.15216 A6 -0.00781 0.14371 A7 -0.01378 0.00625 0.13726 D1 -0.02990 0.05752 -0.02265 0.73151 D2 -0.00365 0.02740 -0.01947 0.21443 0.14403 D3 0.00209 -0.01501 -0.00254 -0.14757 -0.03210 D4 0.00947 0.00279 0.00042 -0.09151 -0.01579 D5 -0.00357 0.00157 -0.01139 0.05510 0.00934 D6 0.00382 0.01936 -0.00843 0.11116 0.02564 D3 D4 D5 D6 D3 0.05636 D4 0.02948 0.04758 D5 -0.03072 -0.01573 0.04395 D6 -0.02909 -0.02615 0.03043 0.06188 ITU= -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.02920 0.06407 0.10772 0.12724 Eigenvalues --- 0.16339 0.21866 0.29814 0.35595 0.39128 Eigenvalues --- 0.43427 0.47432 0.73119 2.248321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49126608D-02 EMin= 6.47801775D-03 Quartic linear search produced a step of -0.67190. Maximum step size ( 0.117) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.06779306 RMS(Int)= 0.00453620 Iteration 2 RMS(Cart)= 0.00459213 RMS(Int)= 0.00202519 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00202515 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00202515 Iteration 1 RMS(Cart)= 0.00026225 RMS(Int)= 0.00015701 Iteration 2 RMS(Cart)= 0.00008101 RMS(Int)= 0.00017296 Iteration 3 RMS(Cart)= 0.00002502 RMS(Int)= 0.00018349 Iteration 4 RMS(Cart)= 0.00000773 RMS(Int)= 0.00018716 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00018833 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00018870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06198 0.00515 -0.00388 0.00094 -0.00294 2.05903 R2 2.65374 0.03819 -0.02058 0.01833 -0.00225 2.65149 R3 2.63265 -0.00442 -0.03296 0.00383 -0.02914 2.60351 R4 2.91886 0.03181 0.02583 -0.03389 -0.00807 2.91080 R5 1.90144 -0.00259 0.00148 -0.00663 -0.00515 1.89628 R6 1.91174 -0.00327 -0.00152 -0.00467 -0.00619 1.90555 A1 2.04366 0.00250 -0.04640 0.07373 0.02864 2.07230 A2 1.94328 0.00389 0.05792 -0.02552 0.03224 1.97552 A3 2.08295 -0.01503 0.01751 -0.05577 -0.03784 2.04511 A4 0.89899 0.25418 0.10568 0.00770 0.11338 1.01238 A5 2.07965 -0.00179 0.00592 -0.02850 -0.02689 2.05276 A6 2.04007 0.00429 0.01046 -0.03937 -0.03326 2.00681 A7 2.09587 -0.00387 -0.00737 -0.00312 -0.01564 2.08023 D1 1.72788 0.03081 0.00000 0.00000 -0.00000 1.72787 D2 -2.12647 0.02004 0.06463 -0.01972 0.04669 -2.07978 D3 -0.45127 -0.00560 0.01425 -0.07209 -0.05771 -0.50898 D4 3.07628 -0.00104 -0.01037 0.12212 0.10940 -3.09750 D5 -2.91770 0.00457 -0.01287 -0.09200 -0.10252 -3.02022 D6 0.60986 0.00914 -0.03748 0.10220 0.06459 0.67444 Item Value Threshold Converged? Maximum Force 0.254175 0.000450 NO RMS Force 0.061253 0.000300 NO Maximum Displacement 0.165556 0.001800 NO RMS Displacement 0.068160 0.001200 NO Predicted change in Energy=-8.266662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.184404 0.462784 0.399965 2 6 0 0.115719 0.067789 1.413117 3 8 0 1.127718 -0.788177 1.873433 4 8 0 1.103256 0.710836 2.226950 5 7 0 -1.175660 -0.221506 1.796210 6 1 0 -1.914676 0.319758 1.386525 7 1 0 -1.274949 -0.551484 2.743879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089594 0.000000 3 O 2.150780 1.403108 0.000000 4 O 2.060022 1.432153 1.540329 0.000000 5 N 2.065799 1.377719 2.373315 2.499650 0.000000 6 H 2.323768 2.046143 3.274257 3.157083 1.003471 7 H 2.941494 2.021976 2.566419 2.741628 1.008376 6 7 6 H 0.000000 7 H 1.735144 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): 19.6395868 7.5043704 6.3103821 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.0571039094 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= 9.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.035047 -0.088503 -0.007679 Rot= 0.999942 0.007958 0.007125 -0.001212 Ang= 1.23 deg. B after Tr= 0.053270 0.078089 0.012963 Rot= 0.999886 -0.012876 0.007847 -0.000256 Ang= -1.73 deg. 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) = -245.071429709 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0037 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 1 0.000153772 -0.007397417 -0.002498498 2 6 0.013693762 0.002466170 -0.001406964 3 8 -0.008929837 0.019023871 -0.006772020 4 8 -0.008741677 -0.014747365 0.004052845 5 7 0.011636921 -0.004862654 0.002406862 6 1 -0.002645479 0.002403489 0.002709456 7 1 -0.005167463 0.003113905 0.001508320 ------------------------------------------------------------------- Cartesian Forces: Max 0.019023871 RMS 0.007801259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016246819 RMS 0.007364714 Search for a local minimum. Step number 15 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 12 10 14 13 15 DE= -2.84D-03 DEPred=-8.27D-03 R= 3.43D-01 Trust test= 3.43D-01 RLast= 2.67D-01 DXMaxT set to 1.17D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37184 R2 0.04158 0.49884 R3 0.02309 -0.04438 0.70870 R4 0.02048 0.09592 0.06843 0.36511 R5 -0.00437 0.00690 0.00231 0.00505 0.47886 R6 -0.00026 0.02072 0.00689 0.01276 -0.00275 A1 0.01374 0.03944 -0.03085 0.00790 -0.01549 A2 0.00971 -0.06636 0.08653 -0.00187 0.00457 A3 0.01836 0.05040 0.00027 -0.00791 0.00651 A4 0.04324 0.36515 0.15258 0.16994 -0.01356 A5 -0.00218 0.01392 -0.00290 0.00031 -0.00077 A6 0.00119 0.00204 0.00397 -0.00143 -0.00563 A7 0.00145 0.00462 -0.02495 -0.00639 -0.00464 D1 0.06748 -0.11958 0.08175 0.01607 -0.02331 D2 0.01870 -0.10621 0.02102 -0.00211 0.00498 D3 -0.01920 0.01691 -0.01487 -0.00400 0.00654 D4 -0.01182 -0.00452 -0.00213 -0.00173 0.00580 D5 0.00656 0.01037 -0.00189 0.00332 -0.00687 D6 0.01394 -0.01106 0.01086 0.00559 -0.00761 R6 A1 A2 A3 A4 R6 0.42541 A1 -0.00640 0.14214 A2 0.00107 -0.02738 0.12618 A3 0.00275 -0.04984 -0.07828 0.25685 A4 -0.00171 0.07442 -0.03864 -0.00485 1.40666 A5 -0.00982 0.00293 -0.00290 -0.01009 -0.01175 A6 0.01856 0.01331 0.01483 -0.02021 -0.00694 A7 -0.02115 0.00886 -0.01141 0.00031 -0.00221 D1 -0.01087 0.12063 0.05405 0.07557 0.02644 D2 0.00261 0.01403 0.04530 0.05092 -0.10277 D3 0.00236 -0.01796 0.00052 -0.02191 -0.02080 D4 0.00078 -0.01392 0.00075 0.00185 -0.02533 D5 -0.00774 0.01990 0.00182 0.00180 0.05917 D6 -0.00932 0.02394 0.00205 0.02556 0.05464 A5 A6 A7 D1 D2 A5 0.15066 A6 -0.00738 0.14628 A7 -0.01629 0.00262 0.14023 D1 -0.02606 0.05585 -0.01634 0.68662 D2 -0.00542 0.03161 -0.02977 0.19664 0.12136 D3 0.00168 -0.01492 -0.00308 -0.14811 -0.03403 D4 0.00963 0.00272 0.00077 -0.09656 -0.02098 D5 -0.00214 0.00085 -0.00858 0.05493 0.01685 D6 0.00581 0.01849 -0.00473 0.10647 0.02990 D3 D4 D5 D6 D3 0.05663 D4 0.02943 0.04649 D5 -0.03008 -0.01452 0.04080 D6 -0.02877 -0.02597 0.02786 0.05917 ITU= 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.02772 0.05843 0.10986 0.15508 Eigenvalues --- 0.16560 0.26699 0.32204 0.34934 0.40241 Eigenvalues --- 0.44352 0.48228 0.74618 1.609331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57252164D-03 EMin= 1.05204375D-02 Quartic linear search produced a step of -0.01205. Iteration 1 RMS(Cart)= 0.05548415 RMS(Int)= 0.00469153 Iteration 2 RMS(Cart)= 0.00362977 RMS(Int)= 0.00315828 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00315826 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00315826 Iteration 1 RMS(Cart)= 0.00005298 RMS(Int)= 0.00003215 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00003545 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00003768 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003847 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 -0.00035 -0.00003 -0.00415 -0.00418 2.05485 R2 2.65149 -0.01625 -0.00034 0.00108 0.00074 2.65223 R3 2.60351 -0.00188 -0.00024 -0.01331 -0.01355 2.58996 R4 2.91080 -0.01328 0.00056 -0.03898 -0.03842 2.87238 R5 1.89628 0.00214 0.00009 0.00200 0.00209 1.89838 R6 1.90555 0.00091 0.00005 0.00012 0.00017 1.90572 A1 2.07230 -0.00393 -0.00118 -0.00232 -0.00409 2.06821 A2 1.97552 0.00451 0.00065 0.04712 0.04752 2.02304 A3 2.04511 -0.00109 0.00077 -0.01253 -0.01214 2.03298 A4 1.01238 -0.01035 0.00053 0.00775 0.00828 1.02065 A5 2.05276 -0.00061 0.00043 -0.03591 -0.04170 2.01106 A6 2.00681 0.00451 0.00059 -0.02802 -0.03376 1.97305 A7 2.08023 -0.00516 0.00006 -0.05380 -0.06257 2.01766 D1 1.72787 0.01313 0.00000 0.00000 0.00000 1.72788 D2 -2.07978 0.01405 0.00060 0.06700 0.06723 -2.01255 D3 -0.50898 -0.00269 0.00095 -0.09547 -0.09139 -0.60037 D4 -3.09750 0.00116 -0.00150 0.12720 0.12317 -2.97433 D5 -3.02022 -0.00056 0.00101 -0.14202 -0.13849 3.12447 D6 0.67444 0.00328 -0.00145 0.08065 0.07607 0.75051 Item Value Threshold Converged? Maximum Force 0.016247 0.000450 NO RMS Force 0.006588 0.000300 NO Maximum Displacement 0.129591 0.001800 NO RMS Displacement 0.056431 0.001200 NO Predicted change in Energy=-1.272459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.203816 0.466944 0.383811 2 6 0 0.102235 0.048295 1.382215 3 8 0 1.128479 -0.775105 1.870724 4 8 0 1.034679 0.691903 2.257363 5 7 0 -1.173025 -0.268170 1.772044 6 1 0 -1.890982 0.342309 1.424152 7 1 0 -1.239390 -0.506175 2.749770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087381 0.000000 3 O 2.146764 1.403498 0.000000 4 O 2.061828 1.431631 1.519999 0.000000 5 N 2.088846 1.370549 2.358737 2.455857 0.000000 6 H 2.342226 2.015221 3.250413 3.062018 1.004578 7 H 2.937272 1.994392 2.540049 2.617106 1.008463 6 7 6 H 0.000000 7 H 1.703455 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): 19.6467725 7.6614612 6.4900901 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9006080807 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.013763 0.018675 -0.010142 Rot= 0.999906 -0.007391 0.006801 -0.009303 Ang= -1.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.072904326 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0034 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 1 -0.001967887 -0.008018698 -0.003690561 2 6 0.023063660 0.005333140 0.007982581 3 8 -0.008442881 0.011101298 -0.009105146 4 8 -0.004487552 -0.006941277 0.002498538 5 7 -0.000564026 -0.004817509 -0.001567250 6 1 -0.004120541 0.002496772 0.000983848 7 1 -0.003480772 0.000846274 0.002897989 ------------------------------------------------------------------- Cartesian Forces: Max 0.023063660 RMS 0.007333126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014194856 RMS 0.005446081 Search for a local minimum. Step number 16 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 14 13 15 16 DE= -1.47D-03 DEPred=-1.27D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.9605D-01 7.5881D-01 Trust test= 1.16D+00 RLast= 2.53D-01 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37183 R2 0.04186 0.45906 R3 0.02367 -0.08162 0.78461 R4 0.02193 0.01737 0.10701 0.31623 R5 -0.00422 -0.00313 0.03083 0.02298 0.48920 R6 -0.00008 0.01057 0.02957 0.02464 0.00563 A1 0.01309 0.06951 -0.05837 0.01680 -0.02630 A2 0.00891 -0.03193 0.06552 0.01601 -0.00511 A3 0.01833 0.01271 0.05210 0.00739 0.02659 A4 0.04556 0.41113 0.12595 0.19180 -0.02888 A5 -0.00185 -0.00634 0.00361 -0.01598 0.00285 A6 0.00101 0.00288 -0.00023 -0.00405 -0.00716 A7 0.00173 -0.02501 -0.04008 -0.05433 -0.00752 D1 0.06792 -0.04932 0.10001 0.10524 -0.02312 D2 0.01978 -0.06270 0.00238 0.01561 -0.00657 D3 -0.01916 0.01534 -0.01887 -0.00957 0.00506 D4 -0.01194 0.00647 -0.02176 -0.00998 -0.00200 D5 0.00625 0.00533 0.01211 0.01484 -0.00112 D6 0.01347 -0.00354 0.00923 0.01443 -0.00818 R6 A1 A2 A3 A4 R6 0.43210 A1 -0.01423 0.14223 A2 -0.00555 -0.02805 0.11777 A3 0.01826 -0.06479 -0.09221 0.28472 A4 -0.01231 0.08691 -0.04517 -0.04280 1.63236 A5 -0.00768 0.00672 0.00380 -0.00791 -0.00984 A6 0.01733 0.01499 0.01523 -0.02460 -0.00986 A7 -0.02496 0.02562 0.01035 -0.01475 0.01104 D1 -0.00766 0.09452 0.01681 0.10005 0.03805 D2 -0.00563 0.02125 0.03709 0.03627 -0.06807 D3 0.00098 -0.01488 0.00186 -0.02767 -0.01892 D4 -0.00543 -0.00651 0.00377 -0.01441 -0.01949 D5 -0.00292 0.01121 -0.00263 0.01475 0.04835 D6 -0.00933 0.01957 -0.00072 0.02801 0.04778 A5 A6 A7 D1 D2 A5 0.14565 A6 -0.00766 0.14615 A7 -0.02896 0.00356 0.11936 D1 -0.00332 0.05539 0.02542 0.60604 D2 -0.00103 0.03161 -0.01108 0.17061 0.11989 D3 0.00022 -0.01533 -0.00468 -0.14148 -0.02987 D4 0.00832 0.00303 0.00540 -0.09887 -0.01419 D5 0.00076 0.00071 -0.00842 0.04921 0.01008 D6 0.00885 0.01906 0.00166 0.09182 0.02577 D3 D4 D5 D6 D3 0.05633 D4 0.03034 0.05148 D5 -0.03075 -0.01871 0.04345 D6 -0.02823 -0.02608 0.02698 0.05763 ITU= 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01490 0.02752 0.07971 0.10702 0.14293 Eigenvalues --- 0.16419 0.26278 0.29485 0.33404 0.38237 Eigenvalues --- 0.44056 0.49480 0.85130 1.814211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18398254D-03 EMin= 1.48962057D-02 Quartic linear search produced a step of 0.11393. Iteration 1 RMS(Cart)= 0.01799051 RMS(Int)= 0.00065330 Iteration 2 RMS(Cart)= 0.00047321 RMS(Int)= 0.00045767 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00045767 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 0.00012 -0.00048 0.00498 0.00450 2.05935 R2 2.65223 -0.01419 0.00008 -0.04250 -0.04241 2.60981 R3 2.58996 0.00860 -0.00154 0.00786 0.00632 2.59628 R4 2.87238 -0.00579 -0.00438 -0.03055 -0.03493 2.83745 R5 1.89838 0.00412 0.00024 0.00992 0.01015 1.90853 R6 1.90572 0.00284 0.00002 0.00616 0.00617 1.91189 A1 2.06821 -0.00314 -0.00047 -0.00212 -0.00269 2.06552 A2 2.02304 -0.00215 0.00541 -0.01321 -0.00784 2.01519 A3 2.03298 0.00247 -0.00138 0.00435 0.00290 2.03588 A4 1.02065 -0.00460 0.00094 0.00975 0.01069 1.03134 A5 2.01106 0.00115 -0.00475 -0.00195 -0.00758 2.00348 A6 1.97305 0.00308 -0.00385 0.02420 0.01947 1.99251 A7 2.01766 -0.00367 -0.00713 -0.04558 -0.05399 1.96367 D1 1.72788 0.01031 0.00000 0.00000 0.00000 1.72788 D2 -2.01255 0.00488 0.00766 -0.02298 -0.01537 -2.02792 D3 -0.60037 -0.00323 -0.01041 -0.02712 -0.03706 -0.63743 D4 -2.97433 -0.00222 0.01403 0.01904 0.03269 -2.94164 D5 3.12447 0.00246 -0.01578 -0.00838 -0.02378 3.10069 D6 0.75051 0.00347 0.00867 0.03778 0.04597 0.79648 Item Value Threshold Converged? Maximum Force 0.014195 0.000450 NO RMS Force 0.004762 0.000300 NO Maximum Displacement 0.048379 0.001800 NO RMS Displacement 0.018065 0.001200 NO Predicted change in Energy=-6.241531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.206559 0.465530 0.385365 2 6 0 0.109757 0.046338 1.386608 3 8 0 1.126168 -0.759193 1.861301 4 8 0 1.041801 0.687760 2.253423 5 7 0 -1.168055 -0.285365 1.767063 6 1 0 -1.885427 0.343182 1.434938 7 1 0 -1.264992 -0.498253 2.751380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089762 0.000000 3 O 2.126973 1.381053 0.000000 4 O 2.058314 1.425306 1.501516 0.000000 5 N 2.088660 1.373891 2.344537 2.463125 0.000000 6 H 2.343711 2.017724 3.235231 3.058973 1.009951 7 H 2.948283 2.012241 2.564757 2.641190 1.011731 6 7 6 H 0.000000 7 H 1.681063 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0801301 7.6713434 6.5279038 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 125.4968521985 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000335 0.007762 -0.004998 Rot= 0.999996 -0.001654 -0.000740 -0.002252 Ang= -0.33 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) = -245.073479760 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0032 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 1 -0.002687251 -0.007846627 -0.002533619 2 6 0.012760784 0.008827889 0.000030217 3 8 0.001349804 -0.003112972 -0.006326119 4 8 -0.003378152 0.002156668 0.007300594 5 7 -0.008477581 -0.000184606 0.001047476 6 1 -0.000423186 0.000422181 -0.000316441 7 1 0.000855582 -0.000262533 0.000797893 ------------------------------------------------------------------- Cartesian Forces: Max 0.012760784 RMS 0.004936598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010732740 RMS 0.003916030 Search for a local minimum. Step number 17 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 DE= -5.75D-04 DEPred=-6.24D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.2971D-01 3.3028D-01 Trust test= 9.22D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37279 R2 0.03339 0.43423 R3 0.01903 -0.00095 0.78651 R4 0.01187 0.05015 0.17010 0.37563 R5 -0.00314 0.00852 0.01358 0.01853 0.48424 R6 0.00021 0.02110 0.01990 0.02464 0.00177 A1 0.01469 0.02992 -0.05236 -0.01042 -0.01763 A2 0.01030 -0.04949 0.05564 -0.00320 -0.00250 A3 0.01420 0.04024 0.06020 0.02883 0.01893 A4 0.04101 0.43724 0.15920 0.24666 -0.03108 A5 -0.00176 0.00298 0.00139 -0.00846 0.00148 A6 0.00440 -0.00024 -0.02500 -0.01828 -0.00724 A7 -0.00132 -0.01734 -0.01305 -0.02690 -0.00497 D1 0.06801 -0.02340 0.08860 0.11149 -0.03192 D2 0.01981 -0.01631 -0.00733 0.05203 -0.01410 D3 -0.01955 0.00390 -0.01234 -0.01557 0.00755 D4 -0.01098 0.00138 -0.02452 -0.01197 0.00032 D5 0.00569 0.00771 0.01239 0.01497 -0.00261 D6 0.01426 0.00519 0.00020 0.01857 -0.00984 R6 A1 A2 A3 A4 R6 0.42930 A1 -0.00885 0.14079 A2 -0.00452 -0.02739 0.12218 A3 0.01421 -0.06696 -0.09630 0.29187 A4 -0.01310 0.05760 -0.07108 -0.05634 1.74275 A5 -0.00854 0.00729 0.00398 -0.00729 0.00277 A6 0.01612 0.02275 0.02184 -0.03378 -0.01267 A7 -0.02191 0.01253 0.00466 0.00048 0.03337 D1 -0.01368 0.10603 0.01332 0.08962 0.05321 D2 -0.01029 0.02456 0.03583 0.03824 -0.01528 D3 0.00272 -0.01780 0.00165 -0.02584 -0.02788 D4 -0.00406 -0.00742 0.00574 -0.01345 -0.01934 D5 -0.00384 0.01210 -0.00395 0.01346 0.04208 D6 -0.01063 0.02249 0.00014 0.02585 0.05063 A5 A6 A7 D1 D2 A5 0.14513 A6 -0.00958 0.15115 A7 -0.02741 -0.00297 0.12374 D1 -0.00403 0.05064 0.03465 0.59791 D2 -0.00276 0.02182 -0.00112 0.16429 0.11100 D3 0.00098 -0.01326 -0.00677 -0.13896 -0.02616 D4 0.00787 0.00460 0.00138 -0.09704 -0.01607 D5 0.00101 -0.00030 -0.00606 0.04783 0.01089 D6 0.00790 0.01756 0.00209 0.08975 0.02097 D3 D4 D5 D6 D3 0.05495 D4 0.03036 0.05070 D5 -0.03055 -0.01817 0.04282 D6 -0.02663 -0.02634 0.02670 0.05551 ITU= 1 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.02728 0.07715 0.12337 0.14240 Eigenvalues --- 0.16465 0.25524 0.30162 0.35890 0.38185 Eigenvalues --- 0.44184 0.49240 0.83200 1.951421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03650271D-04 EMin= 1.69233174D-02 Quartic linear search produced a step of -0.06987. Iteration 1 RMS(Cart)= 0.00763757 RMS(Int)= 0.00006144 Iteration 2 RMS(Cart)= 0.00004209 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002756 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 -0.00093 -0.00031 -0.00281 -0.00313 2.05622 R2 2.60981 -0.00060 0.00296 -0.00687 -0.00390 2.60591 R3 2.59628 0.00791 -0.00044 0.00738 0.00693 2.60321 R4 2.83745 0.00417 0.00244 0.00180 0.00424 2.84170 R5 1.90853 0.00067 -0.00071 0.00127 0.00056 1.90909 R6 1.91189 0.00075 -0.00043 0.00193 0.00150 1.91339 A1 2.06552 -0.00249 0.00019 -0.00944 -0.00932 2.05620 A2 2.01519 -0.00260 0.00055 0.00399 0.00452 2.01971 A3 2.03588 0.00311 -0.00020 0.01320 0.01296 2.04884 A4 1.03134 0.00301 -0.00075 0.00366 0.00291 1.03425 A5 2.00348 0.00026 0.00053 0.00241 0.00296 2.00643 A6 1.99251 -0.00129 -0.00136 -0.00327 -0.00462 1.98789 A7 1.96367 0.00062 0.00377 0.00121 0.00500 1.96867 D1 1.72788 0.01073 -0.00000 0.00000 0.00000 1.72788 D2 -2.02792 0.00662 0.00107 0.01425 0.01526 -2.01266 D3 -0.63743 -0.00216 0.00259 0.00507 0.00769 -0.62974 D4 -2.94164 -0.00204 -0.00228 0.00415 0.00191 -2.93973 D5 3.10069 0.00187 0.00166 -0.00391 -0.00229 3.09840 D6 0.79648 0.00199 -0.00321 -0.00482 -0.00807 0.78841 Item Value Threshold Converged? Maximum Force 0.007912 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.014068 0.001800 NO RMS Displacement 0.007626 0.001200 NO Predicted change in Energy=-1.049585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.212204 0.461896 0.386362 2 6 0 0.110118 0.040246 1.384243 3 8 0 1.133092 -0.756368 1.853856 4 8 0 1.036449 0.688697 2.258507 5 7 0 -1.172626 -0.283705 1.768035 6 1 0 -1.889028 0.346204 1.435493 7 1 0 -1.264397 -0.496969 2.753580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088107 0.000000 3 O 2.117957 1.378988 0.000000 4 O 2.058092 1.429305 1.503761 0.000000 5 N 2.093489 1.377561 2.355231 2.462954 0.000000 6 H 2.351433 2.023072 3.244056 3.058278 1.010248 7 H 2.950169 2.013200 2.573858 2.635298 1.012523 6 7 6 H 0.000000 7 H 1.684772 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0251787 7.6452433 6.5065987 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 125.3343539714 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.58D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.002808 0.011203 -0.000712 Rot= 0.999998 -0.001695 -0.000249 -0.000964 Ang= -0.23 deg. 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) = -245.073611926 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0033 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 1 -0.003436940 -0.007355926 -0.003485635 2 6 0.010665050 0.011331187 0.002225648 3 8 0.000300808 -0.003244527 -0.004773976 4 8 -0.003400514 0.000374122 0.005583443 5 7 -0.004792783 -0.001536213 0.000510555 6 1 0.000190716 0.000304754 -0.000091389 7 1 0.000473662 0.000126602 0.000031355 ------------------------------------------------------------------- Cartesian Forces: Max 0.011331187 RMS 0.004511474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010544999 RMS 0.003153737 Search for a local minimum. Step number 18 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 18 DE= -1.32D-04 DEPred=-1.05D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.5450D-01 8.4769D-02 Trust test= 1.26D+00 RLast= 2.83D-02 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37480 R2 0.03537 0.43151 R3 0.03061 0.03878 0.57478 R4 0.02092 0.07288 0.07901 0.34605 R5 -0.00377 0.00969 -0.00321 0.01137 0.48512 R6 -0.00132 0.02034 0.00721 0.01762 0.00311 A1 0.01590 0.02702 0.00401 0.01722 -0.01752 A2 0.01175 -0.04456 0.03882 -0.00451 -0.00157 A3 0.01610 0.05414 -0.03665 -0.01151 0.01652 A4 0.04596 0.44408 0.11352 0.24283 -0.02450 A5 -0.00561 -0.00520 0.01243 -0.00856 0.00464 A6 0.00121 -0.00983 0.00735 -0.00557 -0.00308 A7 -0.00116 -0.01892 -0.01413 -0.03044 -0.00667 D1 0.07367 -0.00575 0.03392 0.08865 -0.04010 D2 0.01279 -0.02676 -0.02353 0.02896 -0.01265 D3 -0.02257 -0.00157 0.00106 -0.01127 0.01113 D4 -0.01322 -0.00310 -0.01957 -0.01214 0.00240 D5 0.00771 0.01121 0.01009 0.01628 -0.00431 D6 0.01706 0.00968 -0.01054 0.01541 -0.01304 R6 A1 A2 A3 A4 R6 0.43125 A1 -0.01031 0.13696 A2 -0.00375 -0.02753 0.11571 A3 0.01389 -0.05290 -0.10301 0.25790 A4 -0.00794 0.06900 -0.06620 -0.05862 1.77224 A5 -0.00493 -0.00088 0.00752 0.00417 0.00198 A6 0.01973 0.01055 0.02693 -0.01436 -0.00970 A7 -0.02352 0.01498 0.00608 -0.00162 0.01520 D1 -0.02073 0.12955 0.00624 0.05583 0.05169 D2 -0.00627 0.01890 0.03563 0.04006 -0.04080 D3 0.00655 -0.02641 0.00060 -0.01598 -0.01857 D4 -0.00164 -0.01300 0.00337 -0.00888 -0.02437 D5 -0.00594 0.01671 -0.00161 0.01031 0.04558 D6 -0.01413 0.03012 0.00116 0.01741 0.03977 A5 A6 A7 D1 D2 A5 0.14751 A6 -0.01023 0.14667 A7 -0.02944 -0.00448 0.12383 D1 -0.00387 0.05760 0.03723 0.58549 D2 0.00580 0.02718 -0.00125 0.15245 0.13168 D3 0.00429 -0.01333 -0.00710 -0.13828 -0.01800 D4 0.01068 0.00516 0.00184 -0.09717 -0.00857 D5 -0.00196 -0.00144 -0.00671 0.04937 0.00406 D6 0.00444 0.01706 0.00223 0.09048 0.01349 D3 D4 D5 D6 D3 0.05610 D4 0.03094 0.05092 D5 -0.03134 -0.01867 0.04345 D6 -0.02799 -0.02720 0.02760 0.05690 ITU= 1 1 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01569 0.02706 0.09310 0.12224 0.15822 Eigenvalues --- 0.16983 0.23829 0.29239 0.34449 0.38441 Eigenvalues --- 0.44266 0.49373 0.59150 1.970751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06282415D-05 EMin= 1.56901150D-02 Quartic linear search produced a step of 0.36186. Iteration 1 RMS(Cart)= 0.00647263 RMS(Int)= 0.00011833 Iteration 2 RMS(Cart)= 0.00008756 RMS(Int)= 0.00008836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008836 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00002 -0.00113 -0.00056 -0.00169 2.05453 R2 2.60591 -0.00037 -0.00141 -0.00208 -0.00349 2.60242 R3 2.60321 0.00423 0.00251 0.00592 0.00842 2.61164 R4 2.84170 0.00208 0.00153 0.00246 0.00399 2.84569 R5 1.90909 0.00008 0.00020 0.00021 0.00042 1.90951 R6 1.91339 -0.00004 0.00054 -0.00018 0.00036 1.91375 A1 2.05620 -0.00033 -0.00337 -0.00361 -0.00700 2.04920 A2 2.01971 -0.00271 0.00164 -0.00015 0.00148 2.02119 A3 2.04884 0.00007 0.00469 -0.00046 0.00422 2.05306 A4 1.03425 0.00075 0.00105 -0.00045 0.00060 1.03485 A5 2.00643 -0.00037 0.00107 -0.01052 -0.00961 1.99682 A6 1.98789 -0.00065 -0.00167 -0.01052 -0.01235 1.97554 A7 1.96867 0.00042 0.00181 -0.00659 -0.00503 1.96364 D1 1.72788 0.01054 0.00000 0.00000 -0.00000 1.72788 D2 -2.01266 0.00461 0.00552 -0.00720 -0.00170 -2.01435 D3 -0.62974 -0.00275 0.00278 -0.01954 -0.01665 -0.64639 D4 -2.93973 -0.00234 0.00069 0.01202 0.01264 -2.92709 D5 3.09840 0.00228 -0.00083 -0.01131 -0.01207 3.08632 D6 0.78841 0.00269 -0.00292 0.02024 0.01722 0.80563 Item Value Threshold Converged? Maximum Force 0.004230 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.014723 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-4.009213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.215186 0.460125 0.388285 2 6 0 0.109432 0.037828 1.384532 3 8 0 1.135280 -0.754693 1.849357 4 8 0 1.032801 0.690238 2.260855 5 7 0 -1.177766 -0.291496 1.764853 6 1 0 -1.886756 0.350188 1.438327 7 1 0 -1.262366 -0.492189 2.753868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087211 0.000000 3 O 2.111182 1.377141 0.000000 4 O 2.056201 1.430451 1.505874 0.000000 5 N 2.097662 1.382019 2.360482 2.469094 0.000000 6 H 2.352198 2.021195 3.243827 3.052212 1.010468 7 H 2.947209 2.009434 2.575996 2.628495 1.012712 6 7 6 H 0.000000 7 H 1.682293 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): 19.9966808 7.6256751 6.4854372 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 125.2195912357 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.69D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001886 0.004552 -0.001785 Rot= 0.999998 -0.001139 0.000157 -0.001394 Ang= -0.21 deg. 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) = -245.073657051 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0033 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 1 -0.003996120 -0.006948824 -0.004066059 2 6 0.009004510 0.011500414 0.002081479 3 8 0.000396143 -0.003029129 -0.003570421 4 8 -0.003988817 -0.000974599 0.005092973 5 7 -0.001179067 -0.000605044 0.000364151 6 1 -0.000139128 0.000262661 -0.000118120 7 1 -0.000097520 -0.000205479 0.000215997 ------------------------------------------------------------------- Cartesian Forces: Max 0.011500414 RMS 0.004171503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010975129 RMS 0.003091545 Search for a local minimum. Step number 19 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 16 17 18 19 DE= -4.51D-05 DEPred=-4.01D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.5450D-01 1.0917D-01 Trust test= 1.13D+00 RLast= 3.64D-02 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38499 R2 0.04885 0.44002 R3 0.00756 0.04465 0.45252 R4 0.01798 0.08044 0.02417 0.32438 R5 -0.00255 0.01315 -0.01809 0.00467 0.48376 R6 -0.00001 0.02279 -0.00408 0.01146 0.00218 A1 0.03059 0.03896 0.00683 0.02633 -0.01137 A2 0.01061 -0.04481 0.04175 0.00033 -0.00142 A3 -0.00000 0.04177 -0.05278 -0.02605 0.01130 A4 0.04209 0.44433 0.13725 0.25359 -0.04002 A5 -0.00875 -0.01611 0.04681 0.00045 0.00599 A6 0.00708 -0.00981 0.03101 0.00603 -0.00025 A7 -0.00670 -0.03075 0.01606 -0.02107 -0.00497 D1 0.08349 0.01853 -0.02428 0.07246 -0.04392 D2 0.01108 -0.02445 -0.02944 0.02159 -0.01743 D3 -0.02149 -0.00283 0.00596 -0.01138 0.01207 D4 -0.01850 -0.01225 0.00532 -0.00440 0.00295 D5 0.01166 0.01820 -0.00869 0.01087 -0.00482 D6 0.01465 0.00879 -0.00933 0.01784 -0.01395 R6 A1 A2 A3 A4 R6 0.43081 A1 -0.00461 0.14935 A2 -0.00417 -0.03179 0.11588 A3 0.00937 -0.06620 -0.09960 0.26993 A4 -0.02598 0.07772 -0.05789 -0.06184 1.79929 A5 -0.00414 -0.01027 0.00869 0.01747 -0.00584 A6 0.02173 0.01164 0.02729 -0.01191 -0.02089 A7 -0.02257 0.00029 0.00842 0.01298 0.03283 D1 -0.02334 0.15493 0.00434 0.02529 0.06758 D2 -0.00996 0.02489 0.03446 0.03580 -0.06538 D3 0.00768 -0.02507 -0.00151 -0.01552 -0.03611 D4 -0.00152 -0.02422 0.00336 0.00364 -0.02069 D5 -0.00620 0.02506 -0.00136 0.00086 0.04465 D6 -0.01540 0.02591 0.00352 0.02002 0.06006 A5 A6 A7 D1 D2 A5 0.14353 A6 -0.01843 0.14166 A7 -0.03118 -0.01112 0.12202 D1 -0.00111 0.07089 0.03840 0.58848 D2 0.00724 0.02677 0.00595 0.14797 0.12792 D3 0.00342 -0.01440 -0.00797 -0.13708 -0.01879 D4 0.01059 -0.00047 0.00363 -0.09870 -0.00614 D5 -0.00202 0.00269 -0.00809 0.05108 0.00228 D6 0.00514 0.01662 0.00352 0.08946 0.01493 D3 D4 D5 D6 D3 0.05661 D4 0.02934 0.05221 D5 -0.03032 -0.01964 0.04417 D6 -0.02909 -0.02527 0.02635 0.05867 ITU= 1 1 1 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01761 0.02768 0.09349 0.12662 0.15343 Eigenvalues --- 0.16085 0.24659 0.28425 0.34983 0.39421 Eigenvalues --- 0.44475 0.46026 0.50320 2.005731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22456922D-05 EMin= 1.76139512D-02 Quartic linear search produced a step of 0.12352. Iteration 1 RMS(Cart)= 0.00209447 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00064 -0.00021 0.00163 0.00142 2.05595 R2 2.60242 0.00014 -0.00043 0.00089 0.00046 2.60288 R3 2.61164 0.00158 0.00104 0.00277 0.00381 2.61545 R4 2.84569 0.00073 0.00049 0.00269 0.00319 2.84888 R5 1.90951 0.00030 0.00005 0.00051 0.00056 1.91007 R6 1.91375 0.00026 0.00004 0.00028 0.00032 1.91407 A1 2.04920 0.00086 -0.00087 0.00172 0.00085 2.05005 A2 2.02119 -0.00276 0.00018 -0.00200 -0.00181 2.01938 A3 2.05306 -0.00115 0.00052 -0.00054 -0.00002 2.05304 A4 1.03485 -0.00106 0.00007 -0.00173 -0.00166 1.03320 A5 1.99682 -0.00017 -0.00119 -0.00010 -0.00131 1.99551 A6 1.97554 0.00022 -0.00153 0.00256 0.00101 1.97655 A7 1.96364 0.00002 -0.00062 0.00185 0.00119 1.96483 D1 1.72788 0.01098 -0.00000 0.00000 -0.00000 1.72788 D2 -2.01435 0.00491 -0.00021 -0.00206 -0.00227 -2.01662 D3 -0.64639 -0.00241 -0.00206 0.00060 -0.00145 -0.64784 D4 -2.92709 -0.00249 0.00156 -0.00447 -0.00292 -2.93000 D5 3.08632 0.00234 -0.00149 0.00137 -0.00011 3.08621 D6 0.80563 0.00226 0.00213 -0.00370 -0.00158 0.80405 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.004507 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-6.658939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.215199 0.459956 0.387867 2 6 0 0.110634 0.038027 1.385218 3 8 0 1.136169 -0.755392 1.849922 4 8 0 1.033591 0.691915 2.259208 5 7 0 -1.178709 -0.291554 1.765386 6 1 0 -1.886595 0.351622 1.438476 7 1 0 -1.264478 -0.494574 2.754001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087964 0.000000 3 O 2.112548 1.377384 0.000000 4 O 2.055599 1.429433 1.507560 0.000000 5 N 2.098881 1.384036 2.362404 2.470899 0.000000 6 H 2.352244 2.022400 3.245284 3.052358 1.010766 7 H 2.949434 2.012005 2.578467 2.633192 1.012883 6 7 6 H 0.000000 7 H 1.683354 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): 19.9664521 7.6176890 6.4754106 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 125.1475692243 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000106 -0.003167 -0.000083 Rot= 1.000000 0.000525 -0.000119 -0.000006 Ang= 0.06 deg. 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) = -245.073664732 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0033 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 1 -0.004020604 -0.007221922 -0.003671266 2 6 0.007707637 0.011243524 0.001841915 3 8 0.000172005 -0.002213365 -0.003485492 4 8 -0.003846859 -0.001620449 0.005223557 5 7 0.000018680 -0.000245056 -0.000037446 6 1 0.000002423 0.000082003 0.000071020 7 1 -0.000033282 -0.000024736 0.000057712 ------------------------------------------------------------------- Cartesian Forces: Max 0.011243524 RMS 0.003981399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208636 RMS 0.003115850 Search for a local minimum. Step number 20 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 18 19 20 DE= -7.68D-06 DEPred=-6.66D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 5.5450D-01 2.2560D-02 Trust test= 1.15D+00 RLast= 7.52D-03 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37793 R2 0.04207 0.43284 R3 -0.00540 0.03671 0.47634 R4 0.00689 0.07848 0.01518 0.31786 R5 -0.00247 0.01395 -0.01591 0.00190 0.48315 R6 -0.00132 0.02383 -0.00827 0.00657 0.00055 A1 0.02198 0.02868 -0.01712 0.01371 -0.01065 A2 0.01070 -0.04440 0.02548 -0.00521 -0.00224 A3 0.00859 0.04929 -0.01481 -0.00931 0.01300 A4 0.06456 0.43806 0.17977 0.26963 -0.02685 A5 -0.00710 -0.00756 0.04102 0.00114 0.00167 A6 0.00752 -0.00667 0.02196 0.00108 -0.00262 A7 -0.01104 -0.02443 0.00647 -0.02118 -0.00971 D1 0.06812 0.00838 -0.09548 0.03839 -0.04845 D2 0.01706 -0.02360 -0.02601 0.01997 -0.01638 D3 -0.01575 -0.00393 0.03220 -0.00242 0.01578 D4 -0.01511 -0.00843 0.01172 -0.00059 0.00272 D5 0.01188 0.01421 -0.00285 0.01266 -0.00249 D6 0.01252 0.00972 -0.02333 0.01449 -0.01555 R6 A1 A2 A3 A4 R6 0.42876 A1 -0.00318 0.14106 A2 -0.00464 -0.02910 0.11802 A3 0.00937 -0.06279 -0.10501 0.27375 A4 -0.01262 0.08933 -0.05596 -0.07642 1.75753 A5 -0.00718 -0.00110 0.00732 0.00910 -0.01908 A6 0.01928 0.01612 0.02750 -0.01601 -0.02015 A7 -0.02652 0.00086 0.00383 0.01382 0.01346 D1 -0.02601 0.15135 0.01312 0.01863 0.12209 D2 -0.00828 0.03272 0.03819 0.02578 -0.05270 D3 0.01063 -0.02488 -0.00263 -0.01349 -0.04116 D4 -0.00143 -0.01992 0.00142 0.00020 -0.03439 D5 -0.00440 0.02122 0.00036 0.00436 0.04972 D6 -0.01646 0.02619 0.00441 0.01805 0.05649 A5 A6 A7 D1 D2 A5 0.13923 A6 -0.02360 0.13821 A7 -0.03106 -0.01654 0.12681 D1 0.00709 0.07424 0.02831 0.59883 D2 0.00342 0.02853 0.00029 0.16813 0.13526 D3 0.00208 -0.01251 -0.00663 -0.13646 -0.02110 D4 0.00780 -0.00224 0.00362 -0.09445 -0.00820 D5 -0.00009 0.00541 -0.00753 0.04971 0.00315 D6 0.00563 0.01569 0.00271 0.09172 0.01605 D3 D4 D5 D6 D3 0.05610 D4 0.02875 0.04992 D5 -0.03072 -0.01837 0.04274 D6 -0.02955 -0.02571 0.02658 0.05894 ITU= 1 1 1 1 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01643 0.02697 0.09622 0.12791 0.14360 Eigenvalues --- 0.16336 0.24803 0.27618 0.36997 0.38179 Eigenvalues --- 0.43773 0.46241 0.50111 1.977681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-2.19933207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28287 -0.28287 Iteration 1 RMS(Cart)= 0.00147929 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05595 0.00018 0.00040 0.00001 0.00041 2.05637 R2 2.60288 0.00006 0.00013 0.00047 0.00060 2.60348 R3 2.61545 0.00008 0.00108 -0.00018 0.00090 2.61635 R4 2.84888 0.00012 0.00090 -0.00010 0.00080 2.84968 R5 1.91007 0.00003 0.00016 0.00002 0.00018 1.91025 R6 1.91407 0.00006 0.00009 0.00007 0.00016 1.91424 A1 2.05005 0.00083 0.00024 0.00050 0.00074 2.05079 A2 2.01938 -0.00262 -0.00051 0.00055 0.00004 2.01941 A3 2.05304 -0.00129 -0.00001 -0.00135 -0.00135 2.05169 A4 1.03320 -0.00035 -0.00047 -0.00027 -0.00074 1.03246 A5 1.99551 -0.00005 -0.00037 -0.00121 -0.00159 1.99392 A6 1.97655 0.00004 0.00029 -0.00167 -0.00139 1.97517 A7 1.96483 -0.00003 0.00034 -0.00198 -0.00164 1.96319 D1 1.72788 0.01121 -0.00000 0.00000 0.00000 1.72788 D2 -2.01662 0.00515 -0.00064 -0.00031 -0.00096 -2.01758 D3 -0.64784 -0.00247 -0.00041 -0.00471 -0.00512 -0.65296 D4 -2.93000 -0.00241 -0.00083 0.00094 0.00012 -2.92989 D5 3.08621 0.00232 -0.00003 -0.00440 -0.00443 3.08178 D6 0.80405 0.00238 -0.00045 0.00126 0.00080 0.80485 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.002928 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-1.019447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.215497 0.459783 0.387248 2 6 0 0.110675 0.038161 1.384940 3 8 0 1.135707 -0.755626 1.851068 4 8 0 1.032599 0.692534 2.258764 5 7 0 -1.178999 -0.292764 1.764549 6 1 0 -1.885807 0.352953 1.440025 7 1 0 -1.263860 -0.495042 2.753483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088183 0.000000 3 O 2.113475 1.377703 0.000000 4 O 2.055335 1.428887 1.507984 0.000000 5 N 2.099501 1.384512 2.362116 2.471078 0.000000 6 H 2.352708 2.021897 3.244604 3.050040 1.010863 7 H 2.949450 2.011606 2.576855 2.632263 1.012971 6 7 6 H 0.000000 7 H 1.682583 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): 19.9523772 7.6197621 6.4758061 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 125.1402544446 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000701 -0.002287 -0.000322 Rot= 1.000000 0.000282 0.000208 -0.000148 Ang= 0.04 deg. 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) = -245.073665849 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0033 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 1 -0.004011105 -0.007324125 -0.003559891 2 6 0.007584820 0.010950552 0.001791139 3 8 0.000130279 -0.001876326 -0.003591348 4 8 -0.003775589 -0.001745371 0.005324146 5 7 0.000142236 0.000024911 -0.000040329 6 1 -0.000048741 0.000036865 0.000026049 7 1 -0.000021899 -0.000066506 0.000050234 ------------------------------------------------------------------- Cartesian Forces: Max 0.010950552 RMS 0.003935035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011274543 RMS 0.003131264 Search for a local minimum. Step number 21 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 18 19 20 21 DE= -1.12D-06 DEPred=-1.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-03 DXNew= 5.5450D-01 2.3134D-02 Trust test= 1.10D+00 RLast= 7.71D-03 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37221 R2 0.04251 0.42901 R3 -0.00035 0.05592 0.48239 R4 0.00168 0.07973 0.01587 0.31493 R5 -0.00671 0.01343 -0.02520 -0.00263 0.48206 R6 -0.00739 0.02254 -0.01763 0.00091 -0.00091 A1 0.01919 0.02482 0.00135 0.01283 -0.01169 A2 0.00653 -0.04727 0.02392 -0.00656 -0.00230 A3 0.02220 0.05457 -0.02231 0.00046 0.01779 A4 0.05524 0.40169 0.18910 0.27135 -0.01109 A5 -0.00498 -0.01156 0.04343 0.00423 0.00418 A6 0.00865 -0.01028 0.03118 0.00305 -0.00186 A7 -0.00178 -0.02383 0.02621 -0.01178 -0.00863 D1 0.03983 -0.01998 -0.11041 0.02372 -0.04285 D2 0.01387 -0.02986 -0.03218 0.01814 -0.01230 D3 -0.01187 -0.00004 0.02802 -0.00300 0.01604 D4 -0.00508 -0.00386 0.02811 0.00830 0.00337 D5 0.00957 0.01179 -0.01007 0.01036 -0.00126 D6 0.01636 0.00797 -0.00997 0.02166 -0.01392 R6 A1 A2 A3 A4 R6 0.42677 A1 -0.00548 0.13537 A2 -0.00570 -0.03467 0.11661 A3 0.01700 -0.05087 -0.09577 0.24638 A4 0.00482 0.05477 -0.05792 -0.06017 1.68831 A5 -0.00372 -0.00165 0.01004 0.00372 -0.01856 A6 0.01978 0.01399 0.02840 -0.01477 -0.03524 A7 -0.02444 0.00578 0.00667 0.00116 -0.01097 D1 -0.02279 0.11511 0.00467 0.06803 0.11334 D2 -0.00375 0.02606 0.03807 0.03033 -0.04787 D3 0.01159 -0.01908 -0.00173 -0.02270 -0.03196 D4 0.00012 -0.01243 0.00355 -0.01305 -0.05104 D5 -0.00318 0.01815 0.00055 0.00708 0.05216 D6 -0.01465 0.02480 0.00583 0.01673 0.03308 A5 A6 A7 D1 D2 A5 0.13646 A6 -0.02683 0.13578 A7 -0.03828 -0.01933 0.12289 D1 0.02332 0.07030 0.02926 0.57629 D2 0.00573 0.02730 -0.00565 0.17875 0.14215 D3 -0.00018 -0.01236 -0.01019 -0.12564 -0.01924 D4 0.00186 -0.00252 0.00175 -0.09392 -0.01386 D5 0.00151 0.00532 -0.00946 0.05320 0.00576 D6 0.00355 0.01517 0.00248 0.08492 0.01114 D3 D4 D5 D6 D3 0.05586 D4 0.02554 0.04912 D5 -0.02957 -0.02028 0.04379 D6 -0.03138 -0.02521 0.02457 0.05926 ITU= 1 1 1 1 1 1 0 -1 0 -1 -1 1 -1 0 0 1 1 1 0 1 Eigenvalues --- 0.01580 0.02518 0.09691 0.12790 0.15728 Eigenvalues --- 0.16652 0.23999 0.27066 0.34117 0.39210 Eigenvalues --- 0.42820 0.45736 0.50793 1.897681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-5.93638210D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11672 0.11982 -0.23654 Iteration 1 RMS(Cart)= 0.00057938 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 0.00004 0.00039 -0.00025 0.00014 2.05650 R2 2.60348 -0.00004 0.00018 -0.00013 0.00005 2.60354 R3 2.61635 -0.00006 0.00101 -0.00106 -0.00006 2.61629 R4 2.84968 0.00002 0.00085 -0.00067 0.00018 2.84986 R5 1.91025 0.00005 0.00015 -0.00008 0.00007 1.91033 R6 1.91424 0.00006 0.00010 -0.00003 0.00007 1.91431 A1 2.05079 0.00068 0.00029 -0.00021 0.00008 2.05086 A2 2.01941 -0.00266 -0.00042 0.00062 0.00019 2.01961 A3 2.05169 -0.00107 -0.00016 -0.00021 -0.00037 2.05132 A4 1.03246 0.00003 -0.00048 0.00046 -0.00002 1.03244 A5 1.99392 0.00003 -0.00050 0.00068 0.00018 1.99411 A6 1.97517 0.00004 0.00008 0.00010 0.00017 1.97534 A7 1.96319 -0.00002 0.00009 -0.00025 -0.00016 1.96303 D1 1.72788 0.01127 0.00000 0.00000 -0.00000 1.72788 D2 -2.01758 0.00526 -0.00065 0.00055 -0.00011 -2.01768 D3 -0.65296 -0.00241 -0.00094 -0.00030 -0.00124 -0.65420 D4 -2.92989 -0.00244 -0.00068 -0.00068 -0.00135 -2.93124 D5 3.08178 0.00237 -0.00054 -0.00056 -0.00110 3.08068 D6 0.80485 0.00234 -0.00028 -0.00093 -0.00121 0.80364 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.623147D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3777 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3845 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.508 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0109 -DE/DX = 0.0 ! ! R6 R(5,7) 1.013 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 117.5014 -DE/DX = 0.0007 ! ! A2 A(1,2,5) 115.7039 -DE/DX = -0.0027 ! ! A3 A(3,2,5) 117.5531 -DE/DX = -0.0011 ! ! A4 A(2,3,4) 59.1555 -DE/DX = 0.0 ! ! A5 A(2,5,6) 114.2435 -DE/DX = 0.0 ! ! A6 A(2,5,7) 113.1688 -DE/DX = 0.0 ! ! A7 A(6,5,7) 112.4824 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 99.0001 -DE/DX = 0.0113 ! ! D2 D(5,2,3,4) -115.5987 -DE/DX = 0.0053 ! ! D3 D(1,2,5,6) -37.4118 -DE/DX = -0.0024 ! ! D4 D(1,2,5,7) -167.8702 -DE/DX = -0.0024 ! ! D5 D(3,2,5,6) 176.5731 -DE/DX = 0.0024 ! ! D6 D(3,2,5,7) 46.1146 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03343341 RMS(Int)= 0.02041340 Iteration 2 RMS(Cart)= 0.00105018 RMS(Int)= 0.02038529 Iteration 3 RMS(Cart)= 0.00002370 RMS(Int)= 0.02038528 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.02038528 Iteration 1 RMS(Cart)= 0.01082814 RMS(Int)= 0.00658113 Iteration 2 RMS(Cart)= 0.00350730 RMS(Int)= 0.00726794 Iteration 3 RMS(Cart)= 0.00113804 RMS(Int)= 0.00774369 Iteration 4 RMS(Cart)= 0.00036951 RMS(Int)= 0.00791895 Iteration 5 RMS(Cart)= 0.00012000 RMS(Int)= 0.00797786 Iteration 6 RMS(Cart)= 0.00003897 RMS(Int)= 0.00799719 Iteration 7 RMS(Cart)= 0.00001266 RMS(Int)= 0.00800349 Iteration 8 RMS(Cart)= 0.00000411 RMS(Int)= 0.00800554 Iteration 9 RMS(Cart)= 0.00000134 RMS(Int)= 0.00800621 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00800642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.248186 0.488427 0.423323 2 6 0 0.099532 0.020014 1.394429 3 8 0 1.127921 -0.759628 1.876864 4 8 0 1.065550 0.715466 2.185346 5 7 0 -1.195421 -0.301833 1.763636 6 1 0 -1.893363 0.357791 1.447861 7 1 0 -1.286593 -0.520236 2.748618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088373 0.000000 3 O 2.108164 1.377741 0.000000 4 O 1.955596 1.429124 1.508295 0.000000 5 N 2.122487 1.384486 2.370720 2.514901 0.000000 6 H 2.377599 2.022024 3.249742 3.070339 1.010911 7 H 2.963097 2.011726 2.578205 2.716029 1.013016 6 7 6 H 0.000000 7 H 1.682578 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2986747 7.5147897 6.3478032 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9030408939 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= 9.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.024969 -0.139032 -0.016014 Rot= 0.999783 0.020378 -0.003853 0.001930 Ang= 2.39 deg. 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) = -245.068885120 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0033 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 1 -0.012081324 -0.015618901 -0.010515110 2 6 0.012530304 0.016222571 -0.007795613 3 8 -0.001885658 -0.000221985 -0.005977422 4 8 -0.002868902 -0.002357548 0.021582978 5 7 0.004635299 0.002084920 0.002570616 6 1 0.000047188 0.000129076 -0.000219995 7 1 -0.000376907 -0.000238133 0.000354546 ------------------------------------------------------------------- Cartesian Forces: Max 0.021582978 RMS 0.008544586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030293605 RMS 0.010659622 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37221 R2 0.04251 0.42901 R3 -0.00035 0.05592 0.48239 R4 0.00168 0.07973 0.01587 0.31493 R5 -0.00671 0.01343 -0.02520 -0.00263 0.48206 R6 -0.00739 0.02254 -0.01763 0.00091 -0.00091 A1 0.01919 0.02482 0.00135 0.01283 -0.01169 A2 0.00653 -0.04727 0.02392 -0.00656 -0.00230 A3 0.02220 0.05457 -0.02231 0.00046 0.01779 A4 0.05524 0.40169 0.18910 0.27135 -0.01109 A5 -0.00498 -0.01156 0.04343 0.00423 0.00418 A6 0.00865 -0.01028 0.03118 0.00305 -0.00186 A7 -0.00178 -0.02383 0.02621 -0.01178 -0.00863 D1 0.03983 -0.01998 -0.11041 0.02372 -0.04285 D2 0.01387 -0.02986 -0.03218 0.01814 -0.01230 D3 -0.01187 -0.00004 0.02802 -0.00300 0.01604 D4 -0.00508 -0.00386 0.02811 0.00830 0.00337 D5 0.00957 0.01179 -0.01007 0.01036 -0.00126 D6 0.01636 0.00797 -0.00997 0.02166 -0.01392 R6 A1 A2 A3 A4 R6 0.42677 A1 -0.00548 0.13537 A2 -0.00570 -0.03467 0.11661 A3 0.01700 -0.05087 -0.09577 0.24638 A4 0.00482 0.05477 -0.05792 -0.06017 1.68831 A5 -0.00372 -0.00165 0.01004 0.00372 -0.01856 A6 0.01978 0.01399 0.02840 -0.01477 -0.03524 A7 -0.02444 0.00578 0.00667 0.00116 -0.01097 D1 -0.02279 0.11511 0.00467 0.06803 0.11334 D2 -0.00375 0.02606 0.03807 0.03033 -0.04787 D3 0.01159 -0.01908 -0.00173 -0.02270 -0.03196 D4 0.00012 -0.01243 0.00355 -0.01305 -0.05104 D5 -0.00318 0.01815 0.00055 0.00708 0.05216 D6 -0.01465 0.02480 0.00583 0.01673 0.03308 A5 A6 A7 D1 D2 A5 0.13646 A6 -0.02683 0.13578 A7 -0.03828 -0.01933 0.12289 D1 0.02332 0.07030 0.02926 0.57629 D2 0.00573 0.02730 -0.00565 0.17875 0.14215 D3 -0.00018 -0.01236 -0.01019 -0.12564 -0.01924 D4 0.00186 -0.00252 0.00175 -0.09392 -0.01386 D5 0.00151 0.00532 -0.00946 0.05320 0.00576 D6 0.00355 0.01517 0.00248 0.08492 0.01114 D3 D4 D5 D6 D3 0.05586 D4 0.02554 0.04912 D5 -0.02957 -0.02028 0.04379 D6 -0.03138 -0.02521 0.02457 0.05926 ITU= 0 Eigenvalues --- 0.01580 0.02518 0.09724 0.12903 0.15626 Eigenvalues --- 0.16652 0.23972 0.27042 0.34104 0.39173 Eigenvalues --- 0.42824 0.45743 0.50788 1.897891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36341581D-03 EMin= 1.57992208D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02207176 RMS(Int)= 0.00044507 Iteration 2 RMS(Cart)= 0.00057550 RMS(Int)= 0.00022870 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022870 Iteration 1 RMS(Cart)= 0.00009032 RMS(Int)= 0.00005459 Iteration 2 RMS(Cart)= 0.00002903 RMS(Int)= 0.00006026 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00006415 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00006558 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00006605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00101 0.00000 -0.00025 -0.00025 2.05647 R2 2.60355 0.00338 0.00000 -0.00737 -0.00737 2.59618 R3 2.61630 -0.00377 0.00000 -0.01986 -0.01986 2.59644 R4 2.85026 0.00223 0.00000 -0.01505 -0.01505 2.83522 R5 1.91034 0.00012 0.00000 -0.00048 -0.00048 1.90987 R6 1.91432 0.00043 0.00000 -0.00112 -0.00112 1.91320 A1 2.04208 0.00709 0.00000 0.03495 0.03462 2.07670 A2 2.05527 -0.00627 0.00000 -0.00489 -0.00550 2.04977 A3 2.06375 -0.00612 0.00000 -0.00376 -0.00421 2.05954 A4 1.03250 0.02620 0.00000 0.02504 0.02504 1.05754 A5 1.99410 -0.00041 0.00000 0.00221 0.00219 1.99629 A6 1.97533 0.00067 0.00000 0.00667 0.00664 1.98198 A7 1.96304 -0.00004 0.00000 0.00106 0.00103 1.96407 D1 1.57080 0.03029 0.00000 0.00000 -0.00000 1.57079 D2 -2.09221 0.01804 0.00000 0.05026 0.05088 -2.04133 D3 -0.62021 -0.00407 0.00000 0.05330 0.05309 -0.56711 D4 -2.89725 -0.00427 0.00000 0.04328 0.04305 -2.85420 D5 3.04674 0.00429 0.00000 -0.00924 -0.00901 3.03773 D6 0.76970 0.00409 0.00000 -0.01926 -0.01905 0.75064 Item Value Threshold Converged? Maximum Force 0.026200 0.000450 NO RMS Force 0.006666 0.000300 NO Maximum Displacement 0.050226 0.001800 NO RMS Displacement 0.022355 0.001200 NO Predicted change in Energy=-7.047880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.227044 0.497024 0.414781 2 6 0 0.097181 0.007205 1.377838 3 8 0 1.122825 -0.756561 1.879980 4 8 0 1.062148 0.705332 2.211925 5 7 0 -1.185036 -0.300336 1.764047 6 1 0 -1.886098 0.351322 1.439572 7 1 0 -1.272253 -0.503985 2.751934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088239 0.000000 3 O 2.126196 1.373838 0.000000 4 O 1.992616 1.454044 1.500333 0.000000 5 N 2.109567 1.373979 2.355378 2.502359 0.000000 6 H 2.353039 2.013857 3.236507 3.068225 1.010658 7 H 2.951643 2.006192 2.561346 2.683931 1.012423 6 7 6 H 0.000000 7 H 1.682453 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2617022 7.5468124 6.4168474 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 125.0395310149 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.015352 0.018858 0.006645 Rot= 0.999991 -0.003643 0.002317 0.000184 Ang= -0.50 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) = -245.069604768 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0033 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 1 -0.007472324 -0.015571020 -0.009165291 2 6 0.018091123 0.022144826 0.003651742 3 8 -0.001035734 -0.003748881 -0.008739739 4 8 -0.006750691 -0.002109353 0.012652277 5 7 -0.002657266 0.000121423 0.001370510 6 1 -0.000249866 -0.000040726 -0.000203150 7 1 0.000074758 -0.000796269 0.000433651 ------------------------------------------------------------------- Cartesian Forces: Max 0.022144826 RMS 0.008521152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023948780 RMS 0.006800960 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.20D-04 DEPred=-7.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.5450D-01 3.0454D-01 Trust test= 1.02D+00 RLast= 1.02D-01 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37195 R2 0.04276 0.43613 R3 -0.00183 0.04115 0.50953 R4 0.00074 0.07827 0.01569 0.31227 R5 -0.00684 0.01286 -0.02442 -0.00289 0.48206 R6 -0.00779 0.02098 -0.01566 0.00007 -0.00093 A1 0.01824 0.02852 -0.01018 0.00851 -0.01244 A2 0.00586 -0.05240 0.03278 -0.00713 -0.00209 A3 0.02358 0.05473 -0.01771 0.00498 0.01836 A4 0.04927 0.41266 0.14352 0.24802 -0.01466 A5 -0.00464 -0.01141 0.04436 0.00534 0.00432 A6 0.00898 -0.00839 0.02823 0.00355 -0.00190 A7 -0.00112 -0.02194 0.02442 -0.01022 -0.00853 D1 0.03973 -0.01145 -0.12953 0.02064 -0.04371 D2 0.01373 -0.02128 -0.05153 0.01494 -0.01318 D3 -0.01271 -0.00142 0.02801 -0.00535 0.01581 D4 -0.00497 -0.00137 0.02304 0.00788 0.00318 D5 0.00976 0.01091 -0.00747 0.01124 -0.00109 D6 0.01750 0.01096 -0.01245 0.02448 -0.01373 R6 A1 A2 A3 A4 R6 0.42665 A1 -0.00768 0.13300 A2 -0.00521 -0.03927 0.11941 A3 0.01875 -0.04530 -0.09341 0.23937 A4 -0.00582 0.03510 -0.07729 -0.02746 1.55513 A5 -0.00330 -0.00020 0.01056 0.00196 -0.01021 A6 0.01972 0.01604 0.02753 -0.01610 -0.02601 A7 -0.02409 0.00910 0.00638 -0.00179 0.00579 D1 -0.02517 0.11793 -0.00218 0.07027 0.11698 D2 -0.00618 0.02878 0.03112 0.03275 -0.04493 D3 0.01087 -0.02296 -0.00217 -0.01869 -0.05278 D4 -0.00039 -0.01103 0.00181 -0.01313 -0.04656 D5 -0.00271 0.01854 0.00157 0.00596 0.05584 D6 -0.01396 0.03047 0.00556 0.01152 0.06207 A5 A6 A7 D1 D2 A5 0.13603 A6 -0.02713 0.13602 A7 -0.03899 -0.01941 0.12210 D1 0.02401 0.07296 0.03239 0.58590 D2 0.00647 0.03000 -0.00244 0.18837 0.15178 D3 0.00080 -0.01194 -0.00883 -0.12846 -0.02218 D4 0.00187 -0.00189 0.00235 -0.09089 -0.01081 D5 0.00122 0.00488 -0.01016 0.05247 0.00504 D6 0.00229 0.01493 0.00101 0.09004 0.01641 D3 D4 D5 D6 D3 0.05379 D4 0.02513 0.04999 D5 -0.02877 -0.02061 0.04373 D6 -0.02892 -0.02427 0.02338 0.05654 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01583 0.02571 0.09573 0.12994 0.15594 Eigenvalues --- 0.16671 0.24196 0.27175 0.32631 0.38532 Eigenvalues --- 0.43400 0.46985 0.52422 1.770931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.84931097D-05 EMin= 1.58288788D-02 Quartic linear search produced a step of 0.06056. Iteration 1 RMS(Cart)= 0.00711210 RMS(Int)= 0.00006298 Iteration 2 RMS(Cart)= 0.00005238 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003160 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 0.00021 -0.00002 0.00168 0.00167 2.05814 R2 2.59618 -0.00113 -0.00045 -0.00584 -0.00628 2.58989 R3 2.59644 0.00325 -0.00120 0.00668 0.00547 2.60192 R4 2.83522 0.00102 -0.00091 0.00487 0.00395 2.83917 R5 1.90987 0.00021 -0.00003 0.00096 0.00093 1.91080 R6 1.91320 0.00058 -0.00007 0.00164 0.00157 1.91477 A1 2.07670 0.00218 0.00210 0.00453 0.00661 2.08331 A2 2.04977 -0.00419 -0.00033 -0.00099 -0.00137 2.04840 A3 2.05954 -0.00294 -0.00025 -0.00320 -0.00348 2.05606 A4 1.05754 0.00409 0.00152 0.00212 0.00364 1.06118 A5 1.99629 0.00032 0.00013 0.00549 0.00557 2.00187 A6 1.98198 0.00012 0.00040 0.00416 0.00451 1.98649 A7 1.96407 0.00018 0.00006 0.00560 0.00558 1.96965 D1 1.57079 0.02395 -0.00000 0.00000 0.00000 1.57080 D2 -2.04133 0.01159 0.00308 0.00049 0.00362 -2.03771 D3 -0.56711 -0.00509 0.00322 -0.00299 0.00024 -0.56688 D4 -2.85420 -0.00578 0.00261 -0.02062 -0.01805 -2.87225 D5 3.03773 0.00536 -0.00055 -0.00498 -0.00549 3.03224 D6 0.75064 0.00467 -0.00115 -0.02261 -0.02378 0.72686 Item Value Threshold Converged? Maximum Force 0.004090 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.018642 0.001800 NO RMS Displacement 0.007104 0.001200 NO Predicted change in Energy=-4.211470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228691 0.494200 0.409953 2 6 0 0.100032 0.006848 1.375417 3 8 0 1.118777 -0.755632 1.884426 4 8 0 1.066027 0.709775 2.211660 5 7 0 -1.185331 -0.295905 1.765248 6 1 0 -1.889006 0.354565 1.442514 7 1 0 -1.273379 -0.513851 2.750859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089121 0.000000 3 O 2.128004 1.370513 0.000000 4 O 1.998437 1.458272 1.502426 0.000000 5 N 2.112001 1.376875 2.352545 2.505852 0.000000 6 H 2.360152 2.020317 3.236445 3.074082 1.011151 7 H 2.958416 2.012269 2.555695 2.694591 1.013254 6 7 6 H 0.000000 7 H 1.686685 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1981705 7.5377346 6.4113229 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9329865347 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.002851 -0.005663 0.000852 Rot= 0.999999 0.001444 0.000295 0.000668 Ang= 0.19 deg. 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) = -245.069652939 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0034 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 1 -0.007132753 -0.015708538 -0.008390844 2 6 0.014418319 0.022906410 0.005390358 3 8 0.000214002 -0.003593505 -0.008387587 4 8 -0.007217516 -0.003386522 0.011278766 5 7 -0.001036967 0.000204586 0.000490583 6 1 0.000383414 -0.000290541 0.000116183 7 1 0.000371502 -0.000131890 -0.000497458 ------------------------------------------------------------------- Cartesian Forces: Max 0.022906410 RMS 0.008181792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023259511 RMS 0.006487892 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.82D-05 DEPred=-4.21D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 5.5450D-01 1.0302D-01 Trust test= 1.14D+00 RLast= 3.43D-02 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37777 R2 0.03939 0.43290 R3 0.01331 0.04831 0.50025 R4 0.01333 0.07493 0.03643 0.33655 R5 -0.00073 0.00891 -0.00731 0.01061 0.48844 R6 0.00059 0.01761 0.00160 0.01707 0.00798 A1 0.02507 0.02875 -0.00496 0.02025 -0.00501 A2 0.00467 -0.05028 0.02530 -0.01080 -0.00323 A3 0.01917 0.04695 0.00210 0.00307 0.01300 A4 0.06909 0.43260 0.10045 0.26795 0.00825 A5 -0.00441 -0.00752 0.03269 0.00283 0.00485 A6 0.01251 -0.00840 0.03125 0.00966 0.00194 A7 -0.00415 -0.01493 0.00058 -0.02066 -0.01133 D1 0.04540 -0.00762 -0.13618 0.02773 -0.03728 D2 0.02138 -0.02372 -0.03745 0.03011 -0.00505 D3 -0.01006 -0.00265 0.03402 0.00016 0.01861 D4 -0.00678 -0.00110 0.02078 0.00459 0.00121 D5 0.01146 0.00761 0.00391 0.01662 0.00054 D6 0.01475 0.00916 -0.00933 0.02104 -0.01686 R6 A1 A2 A3 A4 R6 0.43830 A1 0.00097 0.13803 A2 -0.00734 -0.04184 0.11927 A3 0.01533 -0.04274 -0.08963 0.22303 A4 0.01382 0.03541 -0.09012 0.01645 1.44702 A5 -0.00412 -0.00303 0.00939 0.00960 -0.03294 A6 0.02421 0.01864 0.02624 -0.01488 -0.02568 A7 -0.02993 0.00156 0.00554 0.01061 -0.03486 D1 -0.01901 0.11944 -0.00534 0.07924 0.09686 D2 0.00426 0.03650 0.02898 0.03035 -0.02870 D3 0.01459 -0.02005 -0.00280 -0.02017 -0.04529 D4 -0.00277 -0.01247 0.00239 -0.01340 -0.04767 D5 0.00039 0.02223 0.00187 0.00034 0.07458 D6 -0.01696 0.02981 0.00706 0.00711 0.07219 A5 A6 A7 D1 D2 A5 0.13296 A6 -0.02853 0.13738 A7 -0.04310 -0.02323 0.11849 D1 0.01893 0.07376 0.02260 0.58257 D2 0.00537 0.03394 -0.00819 0.19365 0.16139 D3 0.00069 -0.01044 -0.01048 -0.12622 -0.01877 D4 0.00243 -0.00266 0.00411 -0.09150 -0.01285 D5 0.00302 0.00677 -0.00882 0.05704 0.00801 D6 0.00475 0.01455 0.00577 0.09175 0.01393 D3 D4 D5 D6 D3 0.05498 D4 0.02436 0.05044 D5 -0.02788 -0.02151 0.04328 D6 -0.02999 -0.02394 0.02114 0.05570 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01554 0.02312 0.09656 0.13249 0.15519 Eigenvalues --- 0.16751 0.24084 0.27068 0.32552 0.37624 Eigenvalues --- 0.44359 0.49052 0.50209 1.695351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06200997D-05 EMin= 1.55429742D-02 Quartic linear search produced a step of 0.18446. Iteration 1 RMS(Cart)= 0.00332937 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00043 0.00031 -0.00136 -0.00106 2.05709 R2 2.58989 -0.00025 -0.00116 -0.00078 -0.00194 2.58796 R3 2.60192 0.00034 0.00101 0.00020 0.00121 2.60313 R4 2.83917 -0.00059 0.00073 -0.00305 -0.00232 2.83685 R5 1.91080 -0.00049 0.00017 -0.00103 -0.00086 1.90994 R6 1.91477 -0.00049 0.00029 -0.00116 -0.00087 1.91390 A1 2.08331 0.00143 0.00122 0.00044 0.00166 2.08497 A2 2.04840 -0.00423 -0.00025 0.00137 0.00112 2.04952 A3 2.05606 -0.00208 -0.00064 -0.00172 -0.00236 2.05370 A4 1.06118 0.00136 0.00067 0.00174 0.00241 1.06359 A5 2.00187 0.00006 0.00103 0.00033 0.00135 2.00321 A6 1.98649 -0.00037 0.00083 -0.00288 -0.00206 1.98442 A7 1.96965 0.00027 0.00103 0.00073 0.00175 1.97140 D1 1.57080 0.02326 0.00000 0.00000 0.00000 1.57080 D2 -2.03771 0.01092 0.00067 0.00058 0.00125 -2.03646 D3 -0.56688 -0.00537 0.00004 -0.00521 -0.00517 -0.57204 D4 -2.87225 -0.00545 -0.00333 -0.00370 -0.00704 -2.87929 D5 3.03224 0.00521 -0.00101 -0.00556 -0.00656 3.02568 D6 0.72686 0.00513 -0.00439 -0.00405 -0.00844 0.71843 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.003329 0.001200 NO Predicted change in Energy=-6.524535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.229757 0.492309 0.408151 2 6 0 0.099966 0.007166 1.373945 3 8 0 1.116010 -0.754246 1.887172 4 8 0 1.066713 0.710531 2.212125 5 7 0 -1.185982 -0.295072 1.764515 6 1 0 -1.889771 0.356205 1.445106 7 1 0 -1.270881 -0.516893 2.749065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088563 0.000000 3 O 2.127639 1.369488 0.000000 4 O 2.000610 1.460092 1.501199 0.000000 5 N 2.112820 1.377517 2.350543 2.507235 0.000000 6 H 2.363515 2.021372 3.234695 3.074844 1.010694 7 H 2.958088 2.011172 2.548813 2.694294 1.012794 6 7 6 H 0.000000 7 H 1.686901 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2117171 7.5360684 6.4145899 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9471416285 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.001516 -0.001994 0.000209 Rot= 1.000000 0.000499 0.000377 0.000185 Ang= 0.07 deg. 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) = -245.069661058 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0033 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 1 -0.006976053 -0.015433942 -0.008538108 2 6 0.013656730 0.022743062 0.006291429 3 8 0.000747377 -0.004331978 -0.008494134 4 8 -0.007595721 -0.002995763 0.010876767 5 7 -0.000124297 0.000164622 -0.000034039 6 1 0.000129214 -0.000024783 0.000033766 7 1 0.000162750 -0.000121218 -0.000135680 ------------------------------------------------------------------- Cartesian Forces: Max 0.022743062 RMS 0.008105485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022942927 RMS 0.006385945 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.12D-06 DEPred=-6.52D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.5450D-01 4.5477D-02 Trust test= 1.24D+00 RLast= 1.52D-02 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37260 R2 0.03413 0.43025 R3 0.01483 0.04475 0.54172 R4 0.00404 0.06497 0.05272 0.32485 R5 -0.00564 0.00363 -0.00851 0.00063 0.48411 R6 -0.00416 0.01201 0.00268 0.00799 0.00374 A1 0.01921 0.02281 0.02163 0.01925 -0.01281 A2 0.00638 -0.04884 0.02840 -0.00641 -0.00195 A3 0.01545 0.04387 -0.01584 -0.01047 0.01093 A4 0.06998 0.43420 0.16664 0.29501 0.00334 A5 -0.00413 -0.00636 0.03559 0.00508 0.00442 A6 0.00756 -0.01195 0.03251 0.00164 -0.00332 A7 0.00025 -0.00889 -0.00641 -0.01399 -0.00720 D1 0.04612 -0.00712 -0.12275 0.03394 -0.03753 D2 0.01658 -0.02935 -0.01853 0.02759 -0.01072 D3 -0.01182 -0.00464 0.03642 -0.00243 0.01687 D4 -0.00995 -0.00202 0.01706 -0.00153 -0.00216 D5 0.00953 0.00416 0.01364 0.01583 -0.00169 D6 0.01140 0.00679 -0.00572 0.01672 -0.02072 R6 A1 A2 A3 A4 R6 0.43425 A1 -0.00586 0.14847 A2 -0.00581 -0.03676 0.11873 A3 0.01275 -0.05847 -0.09093 0.22812 A4 0.01037 0.07867 -0.08039 -0.00990 1.54227 A5 -0.00432 0.00226 0.00912 0.00609 -0.01646 A6 0.01916 0.01661 0.02738 -0.02104 -0.01164 A7 -0.02613 0.00598 0.00307 0.01416 -0.03375 D1 -0.01912 0.12705 -0.00305 0.07584 0.10847 D2 -0.00094 0.03964 0.03359 0.02171 -0.01233 D3 0.01293 -0.02147 -0.00184 -0.02173 -0.04463 D4 -0.00627 -0.01482 0.00262 -0.01636 -0.04034 D5 -0.00134 0.02414 0.00357 -0.00413 0.08411 D6 -0.02054 0.03079 0.00803 0.00125 0.08840 A5 A6 A7 D1 D2 A5 0.13299 A6 -0.02842 0.13255 A7 -0.04422 -0.01950 0.11478 D1 0.02292 0.07786 0.02316 0.58252 D2 0.01019 0.03303 -0.00316 0.19488 0.15829 D3 0.00132 -0.01169 -0.00880 -0.12626 -0.02065 D4 0.00237 -0.00549 0.00714 -0.08910 -0.01399 D5 0.00407 0.00519 -0.00800 0.05877 0.00837 D6 0.00512 0.01139 0.00794 0.09594 0.01503 D3 D4 D5 D6 D3 0.05431 D4 0.02349 0.04951 D5 -0.02836 -0.02349 0.04433 D6 -0.03066 -0.02598 0.02069 0.05388 ITU= 1 1 1 0 Eigenvalues --- 0.01287 0.02065 0.09873 0.12619 0.15770 Eigenvalues --- 0.16758 0.23139 0.26008 0.33815 0.37467 Eigenvalues --- 0.43938 0.48508 0.53603 1.798251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.62690706D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74117 -0.74117 Iteration 1 RMS(Cart)= 0.00254469 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00014 -0.00078 0.00038 -0.00040 2.05668 R2 2.58796 -0.00011 -0.00144 0.00098 -0.00045 2.58751 R3 2.60313 -0.00020 0.00090 -0.00067 0.00023 2.60336 R4 2.83685 -0.00032 -0.00172 0.00089 -0.00083 2.83602 R5 1.90994 -0.00012 -0.00064 0.00029 -0.00034 1.90959 R6 1.91390 -0.00012 -0.00064 0.00030 -0.00035 1.91356 A1 2.08497 0.00113 0.00123 -0.00163 -0.00040 2.08458 A2 2.04952 -0.00437 0.00083 -0.00002 0.00081 2.05033 A3 2.05370 -0.00155 -0.00175 0.00111 -0.00064 2.05306 A4 1.06359 -0.00016 0.00179 -0.00125 0.00054 1.06413 A5 2.00321 -0.00003 0.00100 -0.00053 0.00047 2.00368 A6 1.98442 -0.00015 -0.00153 0.00045 -0.00107 1.98335 A7 1.97140 0.00014 0.00130 -0.00013 0.00117 1.97257 D1 1.57080 0.02294 0.00000 0.00000 0.00000 1.57080 D2 -2.03646 0.01077 0.00093 -0.00123 -0.00031 -2.03678 D3 -0.57204 -0.00530 -0.00383 -0.00171 -0.00553 -0.57758 D4 -2.87929 -0.00533 -0.00522 -0.00145 -0.00666 -2.88595 D5 3.02568 0.00516 -0.00486 -0.00004 -0.00491 3.02077 D6 0.71843 0.00512 -0.00625 0.00022 -0.00604 0.71239 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.005747 0.001800 NO RMS Displacement 0.002545 0.001200 NO Predicted change in Energy=-1.474646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.230838 0.490449 0.407171 2 6 0 0.099721 0.007428 1.373611 3 8 0 1.114862 -0.753332 1.888951 4 8 0 1.066637 0.711564 2.211482 5 7 0 -1.186495 -0.294445 1.764001 6 1 0 -1.889871 0.358270 1.447205 7 1 0 -1.269880 -0.519934 2.747658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088350 0.000000 3 O 2.127007 1.369249 0.000000 4 O 2.000747 1.460398 1.500758 0.000000 5 N 2.113262 1.377636 2.349986 2.507767 0.000000 6 H 2.365702 2.021628 3.234072 3.074064 1.010512 7 H 2.958193 2.010453 2.545359 2.695067 1.012610 6 7 6 H 0.000000 7 H 1.687249 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2191898 7.5361658 6.4154203 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9569135033 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000538 -0.002300 -0.000082 Rot= 1.000000 0.000501 0.000188 0.000034 Ang= 0.06 deg. 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) = -245.069663020 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0033 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 1 -0.007016753 -0.015305812 -0.008593736 2 6 0.013536481 0.022611620 0.006348102 3 8 0.000874508 -0.004587103 -0.008496978 4 8 -0.007661801 -0.002809120 0.010887214 5 7 0.000228453 0.000094995 -0.000178883 6 1 0.000005441 0.000060098 0.000015048 7 1 0.000033671 -0.000064679 0.000019235 ------------------------------------------------------------------- Cartesian Forces: Max 0.022611620 RMS 0.008081161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022927697 RMS 0.006381983 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.96D-06 DEPred=-1.47D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.5450D-01 3.5659D-02 Trust test= 1.33D+00 RLast= 1.19D-02 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37591 R2 0.03611 0.43182 R3 -0.01007 0.02460 0.57138 R4 -0.00096 0.06015 0.02066 0.30213 R5 0.00036 0.00749 -0.03586 -0.00088 0.49316 R6 0.00175 0.01589 -0.02545 0.00606 0.01275 A1 0.01111 0.01746 0.01353 0.00214 -0.02016 A2 0.00120 -0.05268 0.04560 -0.00827 -0.00884 A3 0.02655 0.05117 -0.03063 0.00160 0.02411 A4 0.04389 0.42067 0.17472 0.25818 -0.02603 A5 -0.00743 -0.00869 0.03799 0.00038 0.00086 A6 0.00861 -0.01148 0.00986 -0.00630 0.00014 A7 -0.00089 -0.00851 0.00900 -0.00858 -0.01039 D1 0.05503 0.00278 -0.12654 0.04961 -0.02870 D2 0.01644 -0.02818 -0.03183 0.02264 -0.00979 D3 -0.01317 -0.00618 0.02568 -0.00942 0.01660 D4 -0.01029 -0.00272 -0.00010 -0.00951 -0.00079 D5 0.00613 0.00106 0.01838 0.01134 -0.00523 D6 0.00901 0.00452 -0.00741 0.01124 -0.02262 R6 A1 A2 A3 A4 R6 0.44314 A1 -0.01421 0.13520 A2 -0.01279 -0.03372 0.12384 A3 0.02633 -0.05584 -0.09856 0.23847 A4 -0.02143 0.05424 -0.06660 -0.02498 1.53805 A5 -0.00805 0.00112 0.01118 0.00456 -0.01579 A6 0.02244 0.00856 0.02372 -0.01137 -0.03523 A7 -0.02932 0.01199 0.00567 0.00631 -0.01350 D1 -0.01153 0.12261 -0.00843 0.08186 0.07983 D2 -0.00085 0.02884 0.03167 0.02768 -0.03932 D3 0.01277 -0.02551 -0.00265 -0.01867 -0.05033 D4 -0.00475 -0.01922 0.00044 -0.01070 -0.04906 D5 -0.00510 0.02196 0.00611 -0.00510 0.07929 D6 -0.02262 0.02825 0.00920 0.00287 0.08056 A5 A6 A7 D1 D2 A5 0.13316 A6 -0.03144 0.13166 A7 -0.04221 -0.01924 0.11485 D1 0.02319 0.08771 0.01539 0.55321 D2 0.00867 0.03244 -0.00249 0.18583 0.14998 D3 -0.00025 -0.01419 -0.00673 -0.11768 -0.02008 D4 0.00013 -0.00740 0.00885 -0.07541 -0.01178 D5 0.00458 0.00232 -0.00618 0.05628 0.00491 D6 0.00496 0.00910 0.00939 0.09855 0.01322 D3 D4 D5 D6 D3 0.05184 D4 0.02034 0.04607 D5 -0.02987 -0.02556 0.04513 D6 -0.03286 -0.02834 0.02093 0.05396 ITU= 1 1 1 1 0 Eigenvalues --- 0.00888 0.02029 0.09428 0.12453 0.15702 Eigenvalues --- 0.16788 0.22569 0.26496 0.32817 0.38256 Eigenvalues --- 0.44610 0.48153 0.59795 1.770371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.84409905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92088 -1.05678 0.13590 Iteration 1 RMS(Cart)= 0.00199410 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 -0.00001 -0.00023 0.00013 -0.00009 2.05659 R2 2.58751 -0.00002 -0.00015 0.00017 0.00002 2.58752 R3 2.60336 -0.00031 0.00004 -0.00042 -0.00037 2.60298 R4 2.83602 -0.00016 -0.00045 -0.00004 -0.00050 2.83553 R5 1.90959 0.00003 -0.00020 0.00018 -0.00002 1.90957 R6 1.91356 0.00003 -0.00020 0.00017 -0.00003 1.91352 A1 2.08458 0.00116 -0.00059 -0.00006 -0.00065 2.08393 A2 2.05033 -0.00446 0.00059 -0.00023 0.00036 2.05069 A3 2.05306 -0.00147 -0.00027 0.00035 0.00008 2.05315 A4 1.06413 -0.00032 0.00017 -0.00014 0.00002 1.06415 A5 2.00368 -0.00003 0.00025 -0.00027 -0.00002 2.00366 A6 1.98335 -0.00003 -0.00071 0.00019 -0.00052 1.98283 A7 1.97257 0.00004 0.00084 -0.00059 0.00025 1.97282 D1 1.57080 0.02293 0.00000 0.00000 0.00000 1.57080 D2 -2.03678 0.01081 -0.00046 0.00011 -0.00036 -2.03713 D3 -0.57758 -0.00524 -0.00439 -0.00054 -0.00493 -0.58251 D4 -2.88595 -0.00523 -0.00518 0.00041 -0.00476 -2.89071 D5 3.02077 0.00514 -0.00363 -0.00067 -0.00431 3.01646 D6 0.71239 0.00515 -0.00441 0.00028 -0.00414 0.70825 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.004434 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-5.360251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231485 0.488927 0.406541 2 6 0 0.099461 0.007431 1.373563 3 8 0 1.114497 -0.752615 1.890184 4 8 0 1.066129 0.712430 2.210791 5 7 0 -1.186747 -0.294164 1.763493 6 1 0 -1.889510 0.360271 1.448928 7 1 0 -1.269505 -0.522280 2.746578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088302 0.000000 3 O 2.126578 1.369258 0.000000 4 O 2.000476 1.460282 1.500496 0.000000 5 N 2.113275 1.377438 2.349884 2.507739 0.000000 6 H 2.366800 2.021430 3.233772 3.072500 1.010501 7 H 2.958257 2.009933 2.543606 2.695693 1.012592 6 7 6 H 0.000000 7 H 1.687365 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2245367 7.5374744 6.4161897 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9680753547 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000417 -0.001993 -0.000175 Rot= 1.000000 0.000394 0.000140 -0.000061 Ang= 0.05 deg. 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) = -245.069663737 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0033 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 1 -0.007062731 -0.015256258 -0.008595852 2 6 0.013695281 0.022587296 0.006157527 3 8 0.000861916 -0.004717163 -0.008494612 4 8 -0.007621434 -0.002667939 0.010990705 5 7 0.000173568 0.000027374 -0.000110797 6 1 -0.000029295 0.000045048 0.000001523 7 1 -0.000017306 -0.000018356 0.000051506 ------------------------------------------------------------------- Cartesian Forces: Max 0.022587296 RMS 0.008086992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022967710 RMS 0.006392738 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.17D-07 DEPred=-5.36D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.17D-03 DXMaxT set to 3.30D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38216 R2 0.04001 0.43463 R3 -0.00673 0.02924 0.48301 R4 0.01055 0.06825 -0.01054 0.30760 R5 0.00669 0.01134 -0.02349 0.01463 0.49858 R6 0.00945 0.02073 -0.01428 0.02344 0.01968 A1 0.01652 0.02186 -0.01316 -0.00010 -0.01180 A2 -0.00315 -0.05488 0.03461 -0.01966 -0.01248 A3 0.02505 0.05049 0.01132 0.01718 0.01808 A4 0.06049 0.43175 0.08035 0.24552 0.00108 A5 -0.00728 -0.00813 0.02630 -0.00417 0.00216 A6 0.01370 -0.00806 0.00606 0.00031 0.00597 A7 -0.00524 -0.01162 0.00826 -0.01587 -0.01503 D1 0.06472 0.00955 -0.09546 0.07920 -0.02206 D2 0.02274 -0.02427 -0.03311 0.03240 -0.00306 D3 -0.00997 -0.00451 0.01388 -0.00960 0.02142 D4 -0.00780 -0.00138 -0.00858 -0.00954 0.00301 D5 0.00632 0.00207 0.01061 0.00865 -0.00432 D6 0.00849 0.00520 -0.01184 0.00871 -0.02273 R6 A1 A2 A3 A4 R6 0.45173 A1 -0.00541 0.13090 A2 -0.01761 -0.04048 0.12593 A3 0.02073 -0.04345 -0.09369 0.21880 A4 0.00646 0.03550 -0.08766 0.01908 1.45931 A5 -0.00694 -0.00229 0.00991 0.00993 -0.02766 A6 0.02936 0.01127 0.01955 -0.00959 -0.02737 A7 -0.03486 0.00878 0.00879 0.00570 -0.02114 D1 -0.00300 0.14062 -0.01345 0.06576 0.13455 D2 0.00693 0.03319 0.02662 0.02752 -0.02765 D3 0.01822 -0.02719 -0.00589 -0.01250 -0.05745 D4 -0.00023 -0.01979 -0.00192 -0.00589 -0.05211 D5 -0.00442 0.01950 0.00510 -0.00108 0.06971 D6 -0.02287 0.02690 0.00906 0.00553 0.07504 A5 A6 A7 D1 D2 A5 0.13164 A6 -0.03217 0.13525 A7 -0.04213 -0.02269 0.11826 D1 0.02733 0.09866 0.00762 0.55935 D2 0.00854 0.03778 -0.00650 0.19687 0.15630 D3 -0.00196 -0.01274 -0.00842 -0.10758 -0.01723 D4 -0.00113 -0.00640 0.00741 -0.06584 -0.00889 D5 0.00359 0.00200 -0.00661 0.05865 0.00432 D6 0.00442 0.00834 0.00922 0.10039 0.01266 D3 D4 D5 D6 D3 0.05086 D4 0.01921 0.04455 D5 -0.03084 -0.02595 0.04467 D6 -0.03399 -0.02912 0.02106 0.05443 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00783 0.02033 0.09712 0.12994 0.15333 Eigenvalues --- 0.16800 0.22564 0.26958 0.31376 0.38191 Eigenvalues --- 0.45236 0.46910 0.53974 1.688791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-9.13026972D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.52899 -0.75163 0.22263 0.00000 Iteration 1 RMS(Cart)= 0.00053397 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00003 0.00004 0.00004 0.00008 2.05667 R2 2.58752 0.00003 0.00011 0.00004 0.00014 2.58767 R3 2.60298 -0.00015 -0.00025 -0.00007 -0.00032 2.60266 R4 2.83553 -0.00001 -0.00008 0.00004 -0.00004 2.83549 R5 1.90957 0.00005 0.00007 0.00003 0.00010 1.90967 R6 1.91352 0.00006 0.00006 0.00005 0.00011 1.91363 A1 2.08393 0.00124 -0.00025 0.00003 -0.00023 2.08370 A2 2.05069 -0.00448 0.00001 -0.00005 -0.00004 2.05066 A3 2.05315 -0.00153 0.00019 0.00006 0.00024 2.05339 A4 1.06415 -0.00009 -0.00011 0.00004 -0.00007 1.06409 A5 2.00366 -0.00001 -0.00011 0.00002 -0.00009 2.00357 A6 1.98283 0.00002 -0.00004 0.00010 0.00006 1.98290 A7 1.97282 -0.00001 -0.00013 -0.00004 -0.00017 1.97265 D1 1.57080 0.02297 -0.00000 0.00000 -0.00000 1.57080 D2 -2.03713 0.01085 -0.00012 0.00008 -0.00005 -2.03719 D3 -0.58251 -0.00520 -0.00138 0.00006 -0.00131 -0.58382 D4 -2.89071 -0.00519 -0.00103 -0.00000 -0.00103 -2.89174 D5 3.01646 0.00517 -0.00119 -0.00002 -0.00121 3.01525 D6 0.70825 0.00517 -0.00084 -0.00008 -0.00092 0.70733 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-6.324431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3774 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.5005 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0105 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0126 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 119.4003 -DE/DX = 0.0012 ! ! A2 A(1,2,5) 117.4959 -DE/DX = -0.0045 ! ! A3 A(3,2,5) 117.6366 -DE/DX = -0.0015 ! ! A4 A(2,3,4) 60.9715 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 114.8014 -DE/DX = 0.0 ! ! A6 A(2,5,7) 113.6079 -DE/DX = 0.0 ! ! A7 A(6,5,7) 113.0345 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0001 -DE/DX = 0.023 ! ! D2 D(5,2,3,4) -116.7191 -DE/DX = 0.0108 ! ! D3 D(1,2,5,6) -33.3753 -DE/DX = -0.0052 ! ! D4 D(1,2,5,7) -165.6256 -DE/DX = -0.0052 ! ! D5 D(3,2,5,6) 172.8303 -DE/DX = 0.0052 ! ! D6 D(3,2,5,7) 40.5799 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03384663 RMS(Int)= 0.02050892 Iteration 2 RMS(Cart)= 0.00108082 RMS(Int)= 0.02047801 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.02047800 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.02047800 Iteration 1 RMS(Cart)= 0.01103246 RMS(Int)= 0.00666569 Iteration 2 RMS(Cart)= 0.00360074 RMS(Int)= 0.00736364 Iteration 3 RMS(Cart)= 0.00117725 RMS(Int)= 0.00785152 Iteration 4 RMS(Cart)= 0.00038514 RMS(Int)= 0.00803280 Iteration 5 RMS(Cart)= 0.00012603 RMS(Int)= 0.00809421 Iteration 6 RMS(Cart)= 0.00004124 RMS(Int)= 0.00811453 Iteration 7 RMS(Cart)= 0.00001350 RMS(Int)= 0.00812120 Iteration 8 RMS(Cart)= 0.00000442 RMS(Int)= 0.00812339 Iteration 9 RMS(Cart)= 0.00000145 RMS(Int)= 0.00812410 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00812434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.259453 0.517498 0.446226 2 6 0 0.089585 -0.009059 1.383566 3 8 0 1.106282 -0.753818 1.919074 4 8 0 1.099982 0.731361 2.134355 5 7 0 -1.201756 -0.303099 1.761524 6 1 0 -1.895491 0.364890 1.455327 7 1 0 -1.292244 -0.547773 2.740004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088450 0.000000 3 O 2.121944 1.369346 0.000000 4 O 1.897895 1.460413 1.500714 0.000000 5 N 2.130380 1.377271 2.356907 2.550903 0.000000 6 H 2.384399 2.021266 3.236852 3.093257 1.010561 7 H 2.967150 2.009873 2.543483 2.779521 1.012658 6 7 6 H 0.000000 7 H 1.687381 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6253150 7.4415945 6.2875960 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7704777839 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= 9.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.021403 -0.143497 -0.016496 Rot= 0.999769 0.021108 -0.003499 0.002186 Ang= 2.46 deg. 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) = -245.062178653 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0033 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 1 -0.014272130 -0.022920395 -0.017102781 2 6 0.015794322 0.025185910 -0.003189015 3 8 -0.000848426 -0.003037886 -0.011503729 4 8 -0.004320324 -0.001356554 0.028679945 5 7 0.004230435 0.002278743 0.003080685 6 1 -0.000063393 -0.000033692 -0.000363059 7 1 -0.000520483 -0.000116125 0.000397954 ------------------------------------------------------------------- Cartesian Forces: Max 0.028679945 RMS 0.011820064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041674997 RMS 0.014166697 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38216 R2 0.04001 0.43463 R3 -0.00673 0.02924 0.48301 R4 0.01055 0.06825 -0.01054 0.30760 R5 0.00669 0.01134 -0.02349 0.01463 0.49858 R6 0.00945 0.02073 -0.01428 0.02344 0.01968 A1 0.01652 0.02186 -0.01316 -0.00010 -0.01180 A2 -0.00315 -0.05488 0.03461 -0.01966 -0.01248 A3 0.02505 0.05049 0.01132 0.01718 0.01808 A4 0.06049 0.43175 0.08035 0.24552 0.00108 A5 -0.00728 -0.00813 0.02630 -0.00417 0.00216 A6 0.01370 -0.00806 0.00606 0.00031 0.00597 A7 -0.00524 -0.01162 0.00826 -0.01587 -0.01503 D1 0.06472 0.00955 -0.09546 0.07920 -0.02206 D2 0.02274 -0.02427 -0.03311 0.03240 -0.00306 D3 -0.00997 -0.00451 0.01388 -0.00960 0.02142 D4 -0.00780 -0.00138 -0.00858 -0.00954 0.00301 D5 0.00632 0.00207 0.01061 0.00865 -0.00432 D6 0.00849 0.00520 -0.01184 0.00871 -0.02273 R6 A1 A2 A3 A4 R6 0.45173 A1 -0.00541 0.13090 A2 -0.01761 -0.04048 0.12593 A3 0.02073 -0.04345 -0.09369 0.21880 A4 0.00646 0.03550 -0.08766 0.01908 1.45931 A5 -0.00694 -0.00229 0.00991 0.00993 -0.02766 A6 0.02936 0.01127 0.01955 -0.00959 -0.02737 A7 -0.03486 0.00878 0.00879 0.00570 -0.02114 D1 -0.00300 0.14062 -0.01345 0.06576 0.13455 D2 0.00693 0.03319 0.02662 0.02752 -0.02765 D3 0.01822 -0.02719 -0.00589 -0.01250 -0.05745 D4 -0.00023 -0.01979 -0.00192 -0.00589 -0.05211 D5 -0.00442 0.01950 0.00510 -0.00108 0.06971 D6 -0.02287 0.02690 0.00906 0.00553 0.07504 A5 A6 A7 D1 D2 A5 0.13164 A6 -0.03217 0.13525 A7 -0.04213 -0.02269 0.11826 D1 0.02733 0.09866 0.00762 0.55935 D2 0.00854 0.03778 -0.00650 0.19687 0.15630 D3 -0.00196 -0.01274 -0.00842 -0.10758 -0.01723 D4 -0.00113 -0.00640 0.00741 -0.06584 -0.00889 D5 0.00359 0.00200 -0.00661 0.05865 0.00432 D6 0.00442 0.00834 0.00922 0.10039 0.01266 D3 D4 D5 D6 D3 0.05086 D4 0.01921 0.04455 D5 -0.03084 -0.02595 0.04467 D6 -0.03399 -0.02912 0.02106 0.05443 ITU= 0 Eigenvalues --- 0.00783 0.02033 0.09751 0.13184 0.15260 Eigenvalues --- 0.16801 0.22562 0.26915 0.31315 0.38179 Eigenvalues --- 0.45233 0.46939 0.53985 1.689281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13274978D-03 EMin= 7.83245962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02621372 RMS(Int)= 0.00086838 Iteration 2 RMS(Cart)= 0.00125070 RMS(Int)= 0.00033010 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00033010 Iteration 1 RMS(Cart)= 0.00012885 RMS(Int)= 0.00007744 Iteration 2 RMS(Cart)= 0.00004147 RMS(Int)= 0.00008548 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00009102 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00009304 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00009372 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 0.00141 0.00000 -0.00097 -0.00097 2.05591 R2 2.58769 0.00527 0.00000 -0.01721 -0.01721 2.57048 R3 2.60266 -0.00302 0.00000 -0.00929 -0.00929 2.59338 R4 2.83594 0.00279 0.00000 -0.01757 -0.01757 2.81837 R5 1.90968 0.00013 0.00000 -0.00217 -0.00217 1.90751 R6 1.91365 0.00046 0.00000 -0.00216 -0.00216 1.91149 A1 2.07603 0.00876 0.00000 0.04600 0.04560 2.12164 A2 2.07823 -0.00745 0.00000 -0.00626 -0.00697 2.07126 A3 2.06316 -0.00703 0.00000 -0.01822 -0.01877 2.04439 A4 1.06413 0.03276 0.00000 0.03769 0.03769 1.10181 A5 2.00356 -0.00028 0.00000 0.01309 0.01284 2.01641 A6 1.98289 0.00082 0.00000 0.00744 0.00719 1.99007 A7 1.97267 -0.00014 0.00000 0.01353 0.01317 1.98584 D1 1.41372 0.04167 0.00000 0.00000 -0.00000 1.41372 D2 -2.11266 0.02402 0.00000 0.05868 0.05955 -2.05310 D3 -0.54770 -0.00668 0.00000 0.05766 0.05740 -0.49030 D4 -2.85562 -0.00702 0.00000 0.01663 0.01614 -2.83948 D5 2.97917 0.00736 0.00000 -0.01283 -0.01235 2.96682 D6 0.67124 0.00702 0.00000 -0.05386 -0.05361 0.61764 Item Value Threshold Converged? Maximum Force 0.032758 0.000450 NO RMS Force 0.008272 0.000300 NO Maximum Displacement 0.062893 0.001800 NO RMS Displacement 0.026446 0.001200 NO Predicted change in Energy=-1.112123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.239698 0.521462 0.428239 2 6 0 0.090279 -0.019742 1.360110 3 8 0 1.088850 -0.747654 1.928665 4 8 0 1.107592 0.724374 2.167636 5 7 0 -1.192306 -0.294282 1.763795 6 1 0 -1.896070 0.357960 1.450412 7 1 0 -1.272231 -0.542118 2.741219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087939 0.000000 3 O 2.140793 1.360241 0.000000 4 O 1.954461 1.496908 1.491417 0.000000 5 N 2.121270 1.372355 2.331609 2.547603 0.000000 6 H 2.373410 2.023955 3.218828 3.109768 1.009411 7 H 2.960914 2.009172 2.505432 2.756185 1.011518 6 7 6 H 0.000000 7 H 1.692778 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5694238 7.4426314 6.3568536 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7926591712 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.021754 0.021272 0.009860 Rot= 0.999989 -0.002952 0.003192 0.001932 Ang= -0.55 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) = -245.063265193 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0033 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 1 -0.008156590 -0.021492866 -0.014225350 2 6 0.013671621 0.029681459 0.012394593 3 8 0.003036667 -0.008585945 -0.013916836 4 8 -0.009570338 -0.000728011 0.016542134 5 7 0.001739524 0.000860539 -0.001161199 6 1 -0.000446994 0.000412487 -0.000141336 7 1 -0.000273890 -0.000147664 0.000507994 ------------------------------------------------------------------- Cartesian Forces: Max 0.029681459 RMS 0.011128264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032157174 RMS 0.009029996 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-03 DEPred=-1.11D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.5450D-01 3.6889D-01 Trust test= 9.77D-01 RLast= 1.23D-01 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38171 R2 0.03839 0.42887 R3 -0.00546 0.03387 0.47980 R4 0.00908 0.06288 -0.00712 0.30414 R5 0.00636 0.01010 -0.02294 0.01424 0.49869 R6 0.00909 0.01939 -0.01354 0.02276 0.01967 A1 0.01583 0.01978 -0.00937 -0.00566 -0.01402 A2 -0.00265 -0.05314 0.03295 -0.01761 -0.01189 A3 0.02522 0.05071 0.00887 0.02128 0.02004 A4 0.05277 0.40485 0.10552 0.21442 -0.00768 A5 -0.00711 -0.00752 0.02587 -0.00371 0.00224 A6 0.01345 -0.00894 0.00673 -0.00044 0.00582 A7 -0.00499 -0.01069 0.00773 -0.01537 -0.01501 D1 0.06319 0.00446 -0.08938 0.07108 -0.02482 D2 0.02173 -0.02752 -0.02847 0.02590 -0.00546 D3 -0.01034 -0.00585 0.01489 -0.01074 0.02119 D4 -0.00807 -0.00238 -0.00786 -0.01034 0.00286 D5 0.00655 0.00294 0.01009 0.00917 -0.00428 D6 0.00882 0.00641 -0.01266 0.00957 -0.02260 R6 A1 A2 A3 A4 R6 0.45163 A1 -0.00724 0.13863 A2 -0.01705 -0.04087 0.12552 A3 0.02223 -0.05251 -0.09266 0.22865 A4 -0.00203 0.03987 -0.08123 0.00491 1.35708 A5 -0.00684 -0.00180 0.00969 0.00962 -0.02433 A6 0.02919 0.01080 0.01983 -0.00939 -0.03171 A7 -0.03478 0.00999 0.00841 0.00472 -0.01534 D1 -0.00544 0.14668 -0.01286 0.05743 0.12387 D2 0.00489 0.04014 0.02662 0.01888 -0.02935 D3 0.01795 -0.02793 -0.00546 -0.01218 -0.06413 D4 -0.00041 -0.02046 -0.00158 -0.00552 -0.05729 D5 -0.00432 0.02049 0.00475 -0.00184 0.07488 D6 -0.02269 0.02796 0.00863 0.00481 0.08171 A5 A6 A7 D1 D2 A5 0.13158 A6 -0.03208 0.13512 A7 -0.04221 -0.02257 0.11820 D1 0.02813 0.09774 0.00925 0.56221 D2 0.00914 0.03714 -0.00514 0.20156 0.16224 D3 -0.00183 -0.01294 -0.00823 -0.10900 -0.01823 D4 -0.00104 -0.00655 0.00754 -0.06701 -0.00975 D5 0.00352 0.00212 -0.00669 0.06005 0.00546 D6 0.00431 0.00852 0.00909 0.10203 0.01393 D3 D4 D5 D6 D3 0.05055 D4 0.01899 0.04439 D5 -0.03066 -0.02583 0.04460 D6 -0.03372 -0.02893 0.02092 0.05422 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.02006 0.10191 0.13399 0.15320 Eigenvalues --- 0.16833 0.22574 0.27669 0.31578 0.38179 Eigenvalues --- 0.45235 0.46511 0.53877 1.579341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61108999D-05 EMin= 7.82265778D-03 Quartic linear search produced a step of 0.03048. Iteration 1 RMS(Cart)= 0.00352829 RMS(Int)= 0.00001902 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001378 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 0.00037 -0.00003 0.00010 0.00007 2.05598 R2 2.57048 0.00129 -0.00052 0.00034 -0.00018 2.57030 R3 2.59338 -0.00141 -0.00028 -0.00351 -0.00379 2.58959 R4 2.81837 0.00181 -0.00054 0.00401 0.00348 2.82185 R5 1.90751 0.00062 -0.00007 0.00031 0.00024 1.90775 R6 1.91149 0.00055 -0.00007 -0.00005 -0.00011 1.91138 A1 2.12164 0.00090 0.00139 -0.00402 -0.00265 2.11899 A2 2.07126 -0.00547 -0.00021 -0.00223 -0.00247 2.06879 A3 2.04439 0.00005 -0.00057 0.00676 0.00617 2.05056 A4 1.10181 0.00347 0.00115 0.00158 0.00273 1.10454 A5 2.01641 -0.00006 0.00039 0.00077 0.00114 2.01755 A6 1.99007 0.00033 0.00022 0.00386 0.00406 1.99413 A7 1.98584 -0.00016 0.00040 0.00080 0.00118 1.98701 D1 1.41372 0.03216 -0.00000 0.00000 0.00000 1.41372 D2 -2.05310 0.01561 0.00182 0.00141 0.00325 -2.04985 D3 -0.49030 -0.00742 0.00175 0.00532 0.00706 -0.48324 D4 -2.83948 -0.00747 0.00049 -0.00106 -0.00059 -2.84007 D5 2.96682 0.00744 -0.00038 0.00436 0.00400 2.97082 D6 0.61764 0.00739 -0.00163 -0.00202 -0.00365 0.61399 Item Value Threshold Converged? Maximum Force 0.003466 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.003528 0.001200 NO Predicted change in Energy=-2.005210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237192 0.520167 0.429421 2 6 0 0.089509 -0.022027 1.361038 3 8 0 1.092124 -0.747203 1.925731 4 8 0 1.109746 0.725942 2.169352 5 7 0 -1.191722 -0.292616 1.764881 6 1 0 -1.895478 0.358269 1.448271 7 1 0 -1.275560 -0.542532 2.741385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087977 0.000000 3 O 2.139177 1.360146 0.000000 4 O 1.957308 1.501237 1.493257 0.000000 5 N 2.117986 1.370350 2.334197 2.549080 0.000000 6 H 2.369082 2.022970 3.221150 3.112317 1.009538 7 H 2.960224 2.009900 2.512591 2.761510 1.011458 6 7 6 H 0.000000 7 H 1.693483 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5514985 7.4303424 6.3447620 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7112818465 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.91D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000456 0.004332 0.000599 Rot= 1.000000 -0.000536 -0.000388 -0.000100 Ang= -0.08 deg. 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) = -245.063291373 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0033 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 1 -0.007970337 -0.021281260 -0.013997910 2 6 0.015298169 0.030608920 0.012187989 3 8 0.002166042 -0.007756945 -0.013513644 4 8 -0.009916536 -0.001940616 0.015623074 5 7 0.000841196 0.000253504 -0.000699654 6 1 -0.000259954 0.000270668 -0.000095235 7 1 -0.000158578 -0.000154271 0.000495380 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608920 RMS 0.011185060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031724248 RMS 0.008850589 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-05 DEPred=-2.01D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 6.2040D-01 4.1838D-02 Trust test= 1.31D+00 RLast= 1.39D-02 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37819 R2 0.02808 0.41893 R3 0.00580 0.05060 0.45687 R4 -0.00514 0.04721 0.01748 0.28008 R5 0.00099 -0.00294 -0.00795 -0.00397 0.49087 R6 0.00374 0.00070 0.00595 -0.00269 0.01113 A1 0.01864 0.01976 -0.01165 -0.00505 -0.01092 A2 0.00558 -0.04285 0.01773 -0.00209 -0.00118 A3 0.01195 0.03160 0.03532 -0.00676 0.00254 A4 0.02327 0.36430 0.16327 0.15369 -0.04678 A5 -0.00564 -0.00229 0.02043 0.00341 0.00460 A6 0.01145 -0.01181 0.01072 -0.00469 0.00316 A7 -0.00251 -0.00429 0.00050 -0.00647 -0.01135 D1 0.05246 -0.01927 -0.06120 0.03749 -0.04022 D2 0.01661 -0.03050 -0.02167 0.02051 -0.01174 D3 -0.00992 -0.00238 0.01176 -0.00619 0.02213 D4 -0.00724 0.00172 -0.01184 -0.00486 0.00435 D5 0.00607 0.00049 0.01245 0.00590 -0.00515 D6 0.00874 0.00459 -0.01115 0.00723 -0.02293 R6 A1 A2 A3 A4 R6 0.44400 A1 -0.00180 0.14009 A2 -0.00251 -0.04177 0.11571 A3 -0.00078 -0.05043 -0.07516 0.19851 A4 -0.05379 0.04547 -0.04344 -0.06251 1.21510 A5 -0.00475 -0.00334 0.00563 0.01605 -0.00990 A6 0.02570 0.01117 0.02247 -0.01401 -0.04173 A7 -0.03091 0.00839 0.00320 0.01318 0.00355 D1 -0.02290 0.15234 0.00700 0.02420 0.05186 D2 -0.00472 0.03958 0.03043 0.01098 -0.04454 D3 0.01826 -0.02914 -0.00796 -0.00845 -0.05547 D4 0.00060 -0.02178 -0.00466 -0.00080 -0.04651 D5 -0.00491 0.02128 0.00658 -0.00466 0.06848 D6 -0.02256 0.02865 0.00989 0.00299 0.07744 A5 A6 A7 D1 D2 A5 0.13101 A6 -0.03111 0.13442 A7 -0.04328 -0.02129 0.11650 D1 0.03296 0.09278 0.01649 0.53260 D2 0.01183 0.03600 -0.00202 0.19070 0.16210 D3 -0.00190 -0.01237 -0.00862 -0.10684 -0.01627 D4 -0.00131 -0.00583 0.00689 -0.06383 -0.00754 D5 0.00368 0.00170 -0.00630 0.05817 0.00414 D6 0.00427 0.00824 0.00920 0.10118 0.01287 D3 D4 D5 D6 D3 0.05075 D4 0.01907 0.04433 D5 -0.03072 -0.02580 0.04458 D6 -0.03389 -0.02904 0.02099 0.05435 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.02024 0.10407 0.12944 0.15031 Eigenvalues --- 0.16780 0.21176 0.26252 0.31815 0.38175 Eigenvalues --- 0.42796 0.45712 0.49461 1.432801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24022206D-06 EMin= 7.92303680D-03 Quartic linear search produced a step of 0.52364. Iteration 1 RMS(Cart)= 0.00224902 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 0.00030 0.00004 0.00066 0.00069 2.05667 R2 2.57030 0.00033 -0.00009 -0.00116 -0.00126 2.56904 R3 2.58959 -0.00056 -0.00198 -0.00034 -0.00232 2.58727 R4 2.82185 0.00052 0.00182 -0.00072 0.00110 2.82295 R5 1.90775 0.00039 0.00013 0.00056 0.00069 1.90844 R6 1.91138 0.00053 -0.00006 0.00115 0.00109 1.91247 A1 2.11899 0.00136 -0.00139 0.00117 -0.00022 2.11877 A2 2.06879 -0.00478 -0.00129 -0.00098 -0.00227 2.06652 A3 2.05056 -0.00108 0.00323 -0.00021 0.00302 2.05358 A4 1.10454 0.00140 0.00143 0.00084 0.00227 1.10681 A5 2.01755 -0.00006 0.00060 -0.00013 0.00046 2.01801 A6 1.99413 0.00018 0.00212 0.00039 0.00251 1.99664 A7 1.98701 -0.00007 0.00062 -0.00008 0.00052 1.98753 D1 1.41372 0.03172 0.00000 0.00000 0.00000 1.41372 D2 -2.04985 0.01514 0.00170 -0.00024 0.00147 -2.04838 D3 -0.48324 -0.00748 0.00370 -0.00257 0.00113 -0.48210 D4 -2.84007 -0.00751 -0.00031 -0.00273 -0.00304 -2.84312 D5 2.97082 0.00747 0.00210 -0.00274 -0.00064 2.97018 D6 0.61399 0.00744 -0.00191 -0.00290 -0.00482 0.60917 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.003771 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-4.634316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.235353 0.518798 0.429188 2 6 0 0.089279 -0.023389 1.361491 3 8 0 1.093229 -0.746252 1.925175 4 8 0 1.111375 0.727256 2.170144 5 7 0 -1.191200 -0.291665 1.765095 6 1 0 -1.894669 0.359735 1.447752 7 1 0 -1.277556 -0.544483 2.741233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088344 0.000000 3 O 2.138757 1.359480 0.000000 4 O 1.960050 1.504017 1.493842 0.000000 5 N 2.115786 1.369122 2.334714 2.550317 0.000000 6 H 2.366383 2.022444 3.221596 3.113394 1.009900 7 H 2.960576 2.010837 2.515409 2.765945 1.012037 6 7 6 H 0.000000 7 H 1.694560 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5505758 7.4238664 6.3393197 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.6758764039 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000695 0.001002 0.000378 Rot= 1.000000 -0.000025 -0.000079 -0.000048 Ang= -0.01 deg. 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) = -245.063296074 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0033 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 1 -0.007741025 -0.021229024 -0.013613833 2 6 0.015917469 0.031308416 0.011808524 3 8 0.002011795 -0.007685334 -0.013264174 4 8 -0.010139470 -0.002384439 0.015077868 5 7 -0.000010634 -0.000030471 -0.000000587 6 1 -0.000013489 0.000011030 0.000006002 7 1 -0.000024644 0.000009820 -0.000013800 ------------------------------------------------------------------- Cartesian Forces: Max 0.031308416 RMS 0.011220398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031388270 RMS 0.008744965 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.70D-06 DEPred=-4.63D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 6.2040D-01 2.5618D-02 Trust test= 1.01D+00 RLast= 8.54D-03 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37588 R2 0.02413 0.41095 R3 0.00793 0.05487 0.46250 R4 -0.00845 0.04126 0.01418 0.28126 R5 -0.00139 -0.00647 -0.00826 -0.00501 0.48905 R6 0.00153 -0.00261 0.00370 -0.00240 0.00979 A1 0.01948 0.01814 -0.00928 -0.00831 -0.01067 A2 0.00902 -0.03618 0.01778 -0.00018 0.00085 A3 0.00741 0.02724 0.03386 -0.00635 -0.00073 A4 0.01737 0.34272 0.16046 0.14762 -0.04787 A5 -0.00482 -0.00111 0.01912 0.00507 0.00572 A6 0.01036 -0.01387 0.01095 -0.00549 0.00242 A7 -0.00093 -0.00203 -0.00244 -0.00316 -0.00919 D1 0.04966 -0.02687 -0.05770 0.03103 -0.04313 D2 0.01707 -0.03354 -0.02581 0.02273 -0.00934 D3 -0.00981 -0.00271 0.01156 -0.00597 0.02250 D4 -0.00652 0.00249 -0.01312 -0.00341 0.00543 D5 0.00551 -0.00021 0.01397 0.00432 -0.00611 D6 0.00879 0.00499 -0.01071 0.00688 -0.02318 R6 A1 A2 A3 A4 R6 0.44375 A1 -0.00072 0.14158 A2 -0.00138 -0.03948 0.11184 A3 -0.00433 -0.05187 -0.07338 0.19490 A4 -0.04807 0.04037 -0.03150 -0.06400 1.18208 A5 -0.00354 -0.00430 0.00424 0.01856 -0.00862 A6 0.02518 0.01058 0.02378 -0.01480 -0.04563 A7 -0.02835 0.00727 0.00043 0.01730 0.00888 D1 -0.02436 0.15454 0.01352 0.01691 0.04139 D2 0.00001 0.03690 0.03036 0.01562 -0.04736 D3 0.01875 -0.03011 -0.00792 -0.00715 -0.05821 D4 0.00189 -0.02271 -0.00577 0.00155 -0.04573 D5 -0.00612 0.02203 0.00774 -0.00665 0.06658 D6 -0.02297 0.02943 0.00990 0.00204 0.07905 A5 A6 A7 D1 D2 A5 0.13074 A6 -0.03068 0.13398 A7 -0.04377 -0.02045 0.11571 D1 0.03351 0.09076 0.01833 0.53033 D2 0.01148 0.03595 -0.00170 0.19031 0.16145 D3 -0.00200 -0.01238 -0.00876 -0.10746 -0.01725 D4 -0.00157 -0.00549 0.00648 -0.06337 -0.00793 D5 0.00382 0.00135 -0.00610 0.05771 0.00396 D6 0.00426 0.00824 0.00914 0.10181 0.01328 D3 D4 D5 D6 D3 0.05056 D4 0.01891 0.04407 D5 -0.03065 -0.02567 0.04456 D6 -0.03379 -0.02902 0.02103 0.05432 ITU= 1 1 1 0 Eigenvalues --- 0.00793 0.02009 0.10093 0.12532 0.15161 Eigenvalues --- 0.16754 0.21445 0.26659 0.31799 0.38027 Eigenvalues --- 0.43112 0.45662 0.49052 1.389181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.54600289D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99906 0.00094 Iteration 1 RMS(Cart)= 0.00023465 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00005 -0.00000 0.00010 0.00010 2.05677 R2 2.56904 0.00010 0.00000 0.00018 0.00018 2.56923 R3 2.58727 0.00005 0.00000 0.00008 0.00008 2.58735 R4 2.82295 -0.00000 -0.00000 -0.00001 -0.00001 2.82294 R5 1.90844 0.00001 -0.00000 0.00004 0.00004 1.90847 R6 1.91247 -0.00001 -0.00000 -0.00006 -0.00006 1.91242 A1 2.11877 0.00141 0.00000 0.00035 0.00035 2.11912 A2 2.06652 -0.00432 0.00000 -0.00040 -0.00040 2.06612 A3 2.05358 -0.00157 -0.00000 0.00003 0.00003 2.05361 A4 1.10681 0.00010 -0.00000 0.00000 -0.00000 1.10681 A5 2.01801 -0.00000 -0.00000 -0.00003 -0.00003 2.01798 A6 1.99664 0.00003 -0.00000 0.00028 0.00028 1.99692 A7 1.98753 -0.00002 -0.00000 -0.00022 -0.00022 1.98732 D1 1.41372 0.03139 -0.00000 0.00000 0.00000 1.41372 D2 -2.04838 0.01487 -0.00000 -0.00013 -0.00014 -2.04852 D3 -0.48210 -0.00747 -0.00000 0.00005 0.00006 -0.48204 D4 -2.84312 -0.00747 0.00000 0.00011 0.00012 -2.84300 D5 2.97018 0.00747 0.00000 0.00007 0.00006 2.97024 D6 0.60917 0.00748 0.00000 0.00012 0.00012 0.60929 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.164927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3595 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.3691 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4938 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0099 -DE/DX = 0.0 ! ! R6 R(5,7) 1.012 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3966 -DE/DX = 0.0014 ! ! A2 A(1,2,5) 118.4028 -DE/DX = -0.0043 ! ! A3 A(3,2,5) 117.6617 -DE/DX = -0.0016 ! ! A4 A(2,3,4) 63.4154 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 115.6233 -DE/DX = 0.0 ! ! A6 A(2,5,7) 114.3989 -DE/DX = 0.0 ! ! A7 A(6,5,7) 113.8773 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 81.0 -DE/DX = 0.0314 ! ! D2 D(5,2,3,4) -117.3635 -DE/DX = 0.0149 ! ! D3 D(1,2,5,6) -27.6223 -DE/DX = -0.0075 ! ! D4 D(1,2,5,7) -162.8986 -DE/DX = -0.0075 ! ! D5 D(3,2,5,6) 170.179 -DE/DX = 0.0075 ! ! D6 D(3,2,5,7) 34.9027 -DE/DX = 0.0075 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03414561 RMS(Int)= 0.02053394 Iteration 2 RMS(Cart)= 0.00113035 RMS(Int)= 0.02049960 Iteration 3 RMS(Cart)= 0.00002233 RMS(Int)= 0.02049958 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.02049958 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.02049958 Iteration 1 RMS(Cart)= 0.01110974 RMS(Int)= 0.00667341 Iteration 2 RMS(Cart)= 0.00362310 RMS(Int)= 0.00737116 Iteration 3 RMS(Cart)= 0.00118312 RMS(Int)= 0.00785913 Iteration 4 RMS(Cart)= 0.00038654 RMS(Int)= 0.00804023 Iteration 5 RMS(Cart)= 0.00012630 RMS(Int)= 0.00810150 Iteration 6 RMS(Cart)= 0.00004127 RMS(Int)= 0.00812173 Iteration 7 RMS(Cart)= 0.00001349 RMS(Int)= 0.00812837 Iteration 8 RMS(Cart)= 0.00000441 RMS(Int)= 0.00813054 Iteration 9 RMS(Cart)= 0.00000144 RMS(Int)= 0.00813125 Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00813148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.257568 0.547984 0.471604 2 6 0 0.081274 -0.038105 1.371736 3 8 0 1.084250 -0.744956 1.957303 4 8 0 1.146805 0.741707 2.092346 5 7 0 -1.204514 -0.300562 1.762244 6 1 0 -1.899381 0.363235 1.451621 7 1 0 -1.300192 -0.569304 2.733223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088493 0.000000 3 O 2.135977 1.359591 0.000000 4 O 1.858783 1.504241 1.494093 0.000000 5 N 2.126844 1.369171 2.339653 2.593065 0.000000 6 H 2.376340 2.022486 3.222710 3.135764 1.009928 7 H 2.964771 2.011037 2.513657 2.849082 1.012016 6 7 6 H 0.000000 7 H 1.694450 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0086505 7.3339122 6.2121663 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.5047986673 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= 9.03D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.017043 -0.146906 -0.016238 Rot= 0.999758 0.021642 -0.003088 0.002528 Ang= 2.52 deg. 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) = -245.054000232 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0032 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 1 -0.013601659 -0.028016758 -0.022651705 2 6 0.014605072 0.031231689 0.003408429 3 8 0.000729916 -0.005939358 -0.017022692 4 8 -0.004696925 0.000593809 0.032876211 5 7 0.003739004 0.002325030 0.003420021 6 1 -0.000161183 -0.000191934 -0.000485567 7 1 -0.000614225 -0.000002479 0.000455303 ------------------------------------------------------------------- Cartesian Forces: Max 0.032876211 RMS 0.014047865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048750675 RMS 0.016447039 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37588 R2 0.02413 0.41095 R3 0.00793 0.05487 0.46250 R4 -0.00845 0.04126 0.01418 0.28126 R5 -0.00139 -0.00647 -0.00826 -0.00501 0.48905 R6 0.00153 -0.00261 0.00370 -0.00240 0.00979 A1 0.01948 0.01814 -0.00928 -0.00831 -0.01067 A2 0.00902 -0.03618 0.01778 -0.00018 0.00085 A3 0.00741 0.02724 0.03386 -0.00635 -0.00073 A4 0.01737 0.34272 0.16046 0.14762 -0.04787 A5 -0.00482 -0.00111 0.01912 0.00507 0.00572 A6 0.01036 -0.01387 0.01095 -0.00549 0.00242 A7 -0.00093 -0.00203 -0.00244 -0.00316 -0.00919 D1 0.04966 -0.02687 -0.05770 0.03103 -0.04313 D2 0.01707 -0.03354 -0.02581 0.02273 -0.00934 D3 -0.00981 -0.00271 0.01156 -0.00597 0.02250 D4 -0.00652 0.00249 -0.01312 -0.00341 0.00543 D5 0.00551 -0.00021 0.01397 0.00432 -0.00611 D6 0.00879 0.00499 -0.01071 0.00688 -0.02318 R6 A1 A2 A3 A4 R6 0.44375 A1 -0.00072 0.14158 A2 -0.00138 -0.03948 0.11184 A3 -0.00433 -0.05187 -0.07338 0.19490 A4 -0.04807 0.04037 -0.03150 -0.06400 1.18208 A5 -0.00354 -0.00430 0.00424 0.01856 -0.00862 A6 0.02518 0.01058 0.02378 -0.01480 -0.04563 A7 -0.02835 0.00727 0.00043 0.01730 0.00888 D1 -0.02436 0.15454 0.01352 0.01691 0.04139 D2 0.00001 0.03690 0.03036 0.01562 -0.04736 D3 0.01875 -0.03011 -0.00792 -0.00715 -0.05821 D4 0.00189 -0.02271 -0.00577 0.00155 -0.04573 D5 -0.00612 0.02203 0.00774 -0.00665 0.06658 D6 -0.02297 0.02943 0.00990 0.00204 0.07905 A5 A6 A7 D1 D2 A5 0.13074 A6 -0.03068 0.13398 A7 -0.04377 -0.02045 0.11571 D1 0.03351 0.09076 0.01833 0.53033 D2 0.01148 0.03595 -0.00170 0.19031 0.16145 D3 -0.00200 -0.01238 -0.00876 -0.10746 -0.01725 D4 -0.00157 -0.00549 0.00648 -0.06337 -0.00793 D5 0.00382 0.00135 -0.00610 0.05771 0.00396 D6 0.00426 0.00824 0.00914 0.10181 0.01328 D3 D4 D5 D6 D3 0.05056 D4 0.01891 0.04407 D5 -0.03065 -0.02567 0.04456 D6 -0.03379 -0.02902 0.02103 0.05432 ITU= 0 Eigenvalues --- 0.00793 0.02009 0.10115 0.12647 0.15240 Eigenvalues --- 0.16749 0.21442 0.26642 0.31733 0.38029 Eigenvalues --- 0.43127 0.45666 0.49057 1.389401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84612599D-03 EMin= 7.92519332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03078921 RMS(Int)= 0.00105944 Iteration 2 RMS(Cart)= 0.00138502 RMS(Int)= 0.00052278 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00052278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052278 Iteration 1 RMS(Cart)= 0.00017977 RMS(Int)= 0.00010718 Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00011826 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00012585 Iteration 4 RMS(Cart)= 0.00000588 RMS(Int)= 0.00012860 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00012951 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00012981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00144 0.00000 0.00141 0.00141 2.05837 R2 2.56926 0.00668 0.00000 -0.01696 -0.01696 2.55229 R3 2.58736 -0.00222 0.00000 -0.01747 -0.01747 2.56989 R4 2.82343 0.00337 0.00000 -0.01134 -0.01134 2.81209 R5 1.90849 0.00013 0.00000 0.00027 0.00027 1.90876 R6 1.91243 0.00050 0.00000 -0.00009 -0.00009 1.91235 A1 2.11369 0.00942 0.00000 0.04200 0.04141 2.15511 A2 2.08423 -0.00645 0.00000 -0.01797 -0.01880 2.06543 A3 2.06040 -0.00723 0.00000 -0.00943 -0.01014 2.05026 A4 1.10683 0.03755 0.00000 0.04942 0.04942 1.15625 A5 2.01797 -0.00018 0.00000 0.01479 0.01415 2.03212 A6 1.99691 0.00089 0.00000 0.02044 0.01980 2.01671 A7 1.98733 -0.00023 0.00000 0.01263 0.01178 1.99911 D1 1.25664 0.04875 0.00000 0.00000 -0.00000 1.25664 D2 -2.12408 0.02763 0.00000 0.06634 0.06755 -2.05653 D3 -0.44417 -0.00873 0.00000 0.07681 0.07647 -0.36770 D4 -2.80513 -0.00916 0.00000 0.01681 0.01597 -2.78915 D5 2.93240 0.00978 0.00000 0.00318 0.00401 2.93641 D6 0.57144 0.00934 0.00000 -0.05682 -0.05648 0.51495 Item Value Threshold Converged? Maximum Force 0.037545 0.000450 NO RMS Force 0.009455 0.000300 NO Maximum Displacement 0.080916 0.001800 NO RMS Displacement 0.031046 0.001200 NO Predicted change in Energy=-1.498949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.227073 0.549381 0.453607 2 6 0 0.080388 -0.052788 1.349331 3 8 0 1.073078 -0.737386 1.957654 4 8 0 1.165742 0.737173 2.135164 5 7 0 -1.191989 -0.288505 1.767545 6 1 0 -1.899291 0.353726 1.439667 7 1 0 -1.289190 -0.561602 2.737109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089241 0.000000 3 O 2.152591 1.350616 0.000000 4 O 1.934942 1.555496 1.488093 0.000000 5 N 2.107658 1.359929 2.316929 2.597317 0.000000 6 H 2.352025 2.023003 3.208397 3.166256 1.010071 7 H 2.957654 2.015083 2.493743 2.841803 1.011970 6 7 6 H 0.000000 7 H 1.701001 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9467219 7.2836393 6.2492185 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2964038348 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.024061 0.041701 0.012793 Rot= 0.999979 -0.005712 0.002367 0.002025 Ang= -0.75 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) = -245.055450999 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0033 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 1 -0.006043802 -0.025449098 -0.017294641 2 6 0.014319775 0.035480816 0.017232406 3 8 0.002947325 -0.009935836 -0.018382963 4 8 -0.010092795 -0.000081556 0.018363286 5 7 -0.001898199 0.000639090 0.000607103 6 1 0.000331321 -0.000549038 -0.000043905 7 1 0.000436374 -0.000104378 -0.000481287 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480816 RMS 0.013154462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036547356 RMS 0.010233723 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.50D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 6.2040D-01 4.2364D-01 Trust test= 9.68D-01 RLast= 1.41D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37672 R2 0.02586 0.41189 R3 0.00658 0.05206 0.46465 R4 -0.00880 0.03769 0.01469 0.27831 R5 -0.00092 -0.00499 -0.00900 -0.00467 0.48923 R6 0.00201 -0.00139 0.00294 -0.00234 0.01002 A1 0.02240 0.02232 -0.01397 -0.01150 -0.00869 A2 0.00747 -0.03920 0.02024 0.00063 -0.00005 A3 0.00576 0.02627 0.03655 -0.00301 -0.00213 A4 0.02291 0.33446 0.15124 0.12388 -0.04099 A5 -0.00510 -0.00191 0.01956 0.00494 0.00561 A6 0.01091 -0.01272 0.01007 -0.00570 0.00273 A7 -0.00123 -0.00286 -0.00196 -0.00326 -0.00932 D1 0.05383 -0.02012 -0.06439 0.02728 -0.04043 D2 0.02049 -0.02859 -0.03130 0.01905 -0.00702 D3 -0.00988 -0.00324 0.01167 -0.00635 0.02253 D4 -0.00659 0.00213 -0.01302 -0.00363 0.00543 D5 0.00573 0.00027 0.01361 0.00425 -0.00599 D6 0.00902 0.00563 -0.01107 0.00697 -0.02309 R6 A1 A2 A3 A4 R6 0.44401 A1 0.00111 0.15043 A2 -0.00227 -0.04472 0.11466 A3 -0.00549 -0.05592 -0.07049 0.19589 A4 -0.04313 0.04597 -0.04053 -0.05659 1.07055 A5 -0.00368 -0.00542 0.00477 0.01933 -0.01219 A6 0.02550 0.01250 0.02277 -0.01590 -0.04184 A7 -0.02850 0.00608 0.00100 0.01809 0.00529 D1 -0.02181 0.16773 0.00597 0.01041 0.05508 D2 0.00214 0.04729 0.02422 0.01083 -0.04047 D3 0.01874 -0.03061 -0.00777 -0.00665 -0.06152 D4 0.00188 -0.02311 -0.00563 0.00189 -0.04789 D5 -0.00599 0.02283 0.00733 -0.00711 0.06822 D6 -0.02286 0.03034 0.00947 0.00143 0.08185 A5 A6 A7 D1 D2 A5 0.13081 A6 -0.03086 0.13434 A7 -0.04369 -0.02064 0.11580 D1 0.03197 0.09351 0.01669 0.54973 D2 0.01017 0.03820 -0.00309 0.20578 0.17365 D3 -0.00201 -0.01242 -0.00876 -0.10808 -0.01784 D4 -0.00157 -0.00553 0.00648 -0.06386 -0.00838 D5 0.00375 0.00150 -0.00618 0.05884 0.00488 D6 0.00420 0.00839 0.00907 0.10306 0.01434 D3 D4 D5 D6 D3 0.05052 D4 0.01889 0.04406 D5 -0.03067 -0.02569 0.04462 D6 -0.03379 -0.02902 0.02109 0.05437 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00794 0.01973 0.10595 0.12983 0.15638 Eigenvalues --- 0.16810 0.21516 0.26827 0.30958 0.38045 Eigenvalues --- 0.43663 0.45685 0.49129 1.284111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.76628030D-05 EMin= 7.93757758D-03 Quartic linear search produced a step of 0.04898. Iteration 1 RMS(Cart)= 0.00457958 RMS(Int)= 0.00003877 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00003386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003386 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 -0.00066 0.00007 -0.00152 -0.00146 2.05691 R2 2.55229 -0.00018 -0.00083 -0.00437 -0.00520 2.54710 R3 2.56989 0.00109 -0.00086 0.00050 -0.00036 2.56954 R4 2.81209 0.00148 -0.00056 0.00367 0.00311 2.81520 R5 1.90876 -0.00057 0.00001 -0.00120 -0.00119 1.90757 R6 1.91235 -0.00047 -0.00000 -0.00072 -0.00073 1.91162 A1 2.15511 0.00038 0.00203 -0.00561 -0.00361 2.15149 A2 2.06543 -0.00245 -0.00092 0.00228 0.00132 2.06675 A3 2.05026 -0.00073 -0.00050 0.00307 0.00254 2.05280 A4 1.15625 0.00458 0.00242 0.00404 0.00646 1.16271 A5 2.03212 0.00029 0.00069 0.00315 0.00379 2.03591 A6 2.01671 -0.00047 0.00097 -0.00059 0.00032 2.01704 A7 1.99911 0.00031 0.00058 0.00459 0.00509 2.00420 D1 1.25664 0.03655 -0.00000 0.00000 -0.00000 1.25664 D2 -2.05653 0.01709 0.00331 -0.00149 0.00187 -2.05466 D3 -0.36770 -0.00891 0.00375 -0.00113 0.00261 -0.36508 D4 -2.78915 -0.00922 0.00078 -0.01227 -0.01154 -2.80069 D5 2.93641 0.00924 0.00020 0.00110 0.00134 2.93776 D6 0.51495 0.00894 -0.00277 -0.01005 -0.01281 0.50215 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.004578 0.001200 NO Predicted change in Energy=-2.358243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228450 0.545690 0.453054 2 6 0 0.079440 -0.053586 1.349397 3 8 0 1.071202 -0.735151 1.956539 4 8 0 1.171344 0.740257 2.136739 5 7 0 -1.193118 -0.285310 1.768674 6 1 0 -1.901635 0.354172 1.439987 7 1 0 -1.289871 -0.566072 2.735688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088471 0.000000 3 O 2.147383 1.347867 0.000000 4 O 1.939510 1.562801 1.489741 0.000000 5 N 2.107671 1.359740 2.316203 2.603448 0.000000 6 H 2.355415 2.024631 3.207992 3.174543 1.009440 7 H 2.958333 2.014809 2.492053 2.850055 1.011585 6 7 6 H 0.000000 7 H 1.702923 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9593260 7.2611450 6.2345979 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2097796798 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.89D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000755 0.003649 0.000827 Rot= 1.000000 -0.000033 -0.000250 0.000392 Ang= -0.05 deg. 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) = -245.055482511 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0033 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 1 -0.006062884 -0.024663133 -0.017159807 2 6 0.013368670 0.035685515 0.017212714 3 8 0.003528420 -0.009940401 -0.017348622 4 8 -0.010514175 -0.000980843 0.017346467 5 7 -0.000619492 0.000143305 0.000289629 6 1 0.000101479 -0.000249807 -0.000079791 7 1 0.000197982 0.000005363 -0.000260589 ------------------------------------------------------------------- Cartesian Forces: Max 0.035685515 RMS 0.012934382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035752909 RMS 0.009966182 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-05 DEPred=-2.36D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 7.1248D-01 6.3889D-02 Trust test= 1.34D+00 RLast= 2.13D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37222 R2 0.03073 0.42066 R3 0.01235 0.04137 0.45872 R4 -0.00072 0.02253 0.00651 0.26725 R5 -0.00440 -0.00008 -0.00494 0.00097 0.48665 R6 -0.00207 0.00095 0.00882 0.00595 0.00669 A1 0.01714 0.02536 -0.00630 -0.00042 -0.01304 A2 0.00840 -0.03844 0.01844 -0.00208 0.00085 A3 0.00513 0.02300 0.03856 -0.00030 -0.00290 A4 0.05916 0.30138 0.10346 0.05837 -0.01289 A5 -0.00325 -0.00384 0.01717 0.00160 0.00705 A6 0.00713 -0.00956 0.01520 0.00151 -0.00026 A7 0.00067 -0.00511 -0.00434 -0.00657 -0.00787 D1 0.04212 -0.03588 -0.04007 0.06261 -0.05202 D2 0.01661 -0.03696 -0.02214 0.03263 -0.01119 D3 -0.01021 -0.00142 0.01161 -0.00648 0.02241 D4 -0.00825 0.00604 -0.01160 -0.00174 0.00434 D5 0.00823 -0.00255 0.01047 -0.00010 -0.00408 D6 0.01019 0.00491 -0.01274 0.00465 -0.02214 R6 A1 A2 A3 A4 R6 0.44062 A1 -0.00324 0.14515 A2 -0.00170 -0.04418 0.11480 A3 -0.00549 -0.05609 -0.07075 0.19700 A4 -0.01111 0.08914 -0.04834 -0.05428 0.79241 A5 -0.00201 -0.00326 0.00439 0.01956 -0.02698 A6 0.02221 0.00827 0.02343 -0.01618 -0.01178 A7 -0.02674 0.00836 0.00057 0.01840 -0.01002 D1 -0.02815 0.16052 0.00419 0.01620 0.14303 D2 0.00053 0.04587 0.02302 0.01345 -0.01063 D3 0.01823 -0.03132 -0.00749 -0.00709 -0.05846 D4 0.00006 -0.02553 -0.00497 0.00111 -0.03413 D5 -0.00370 0.02585 0.00676 -0.00677 0.04846 D6 -0.02187 0.03163 0.00928 0.00143 0.07278 A5 A6 A7 D1 D2 A5 0.13005 A6 -0.02931 0.13123 A7 -0.04447 -0.01903 0.11500 D1 0.03668 0.08558 0.02210 0.58018 D2 0.01173 0.03579 -0.00123 0.22337 0.18306 D3 -0.00187 -0.01280 -0.00865 -0.11203 -0.01951 D4 -0.00088 -0.00706 0.00715 -0.07275 -0.01190 D5 0.00273 0.00361 -0.00723 0.06581 0.00730 D6 0.00372 0.00934 0.00857 0.10509 0.01491 D3 D4 D5 D6 D3 0.05065 D4 0.01900 0.04379 D5 -0.03051 -0.02480 0.04325 D6 -0.03365 -0.02852 0.02044 0.05408 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.01812 0.10925 0.13079 0.14895 Eigenvalues --- 0.16688 0.20426 0.26791 0.30302 0.36613 Eigenvalues --- 0.43502 0.45907 0.48935 1.018631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03234819D-06 EMin= 8.09473436D-03 Quartic linear search produced a step of 0.62730. Iteration 1 RMS(Cart)= 0.00454013 RMS(Int)= 0.00003456 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00002473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002473 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05691 -0.00028 -0.00091 -0.00028 -0.00119 2.05572 R2 2.54710 0.00038 -0.00326 0.00152 -0.00174 2.54536 R3 2.56954 0.00030 -0.00022 -0.00121 -0.00143 2.56811 R4 2.81520 0.00042 0.00195 -0.00080 0.00116 2.81636 R5 1.90757 -0.00020 -0.00075 -0.00020 -0.00095 1.90662 R6 1.91162 -0.00027 -0.00046 -0.00035 -0.00081 1.91081 A1 2.15149 0.00071 -0.00227 -0.00074 -0.00301 2.14849 A2 2.06675 -0.00244 0.00083 0.00077 0.00159 2.06835 A3 2.05280 -0.00098 0.00159 -0.00019 0.00140 2.05420 A4 1.16271 0.00227 0.00405 0.00074 0.00480 1.16751 A5 2.03591 0.00014 0.00238 0.00160 0.00392 2.03983 A6 2.01704 -0.00021 0.00020 0.00132 0.00147 2.01851 A7 2.00420 0.00014 0.00319 0.00210 0.00523 2.00943 D1 1.25664 0.03575 -0.00000 0.00000 0.00000 1.25664 D2 -2.05466 0.01667 0.00117 -0.00108 0.00009 -2.05457 D3 -0.36508 -0.00879 0.00164 0.00949 0.01115 -0.35394 D4 -2.80069 -0.00894 -0.00724 0.00196 -0.00530 -2.80599 D5 2.93776 0.00904 0.00084 0.01066 0.01152 2.94927 D6 0.50215 0.00888 -0.00803 0.00313 -0.00492 0.49722 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.012354 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-7.864836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228759 0.545261 0.453775 2 6 0 0.078246 -0.052734 1.349958 3 8 0 1.070183 -0.734599 1.954425 4 8 0 1.177881 0.740439 2.138309 5 7 0 -1.193461 -0.281987 1.770718 6 1 0 -1.905294 0.350259 1.436776 7 1 0 -1.290505 -0.566639 2.736117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087840 0.000000 3 O 2.144292 1.346945 0.000000 4 O 1.943344 1.568381 1.490352 0.000000 5 N 2.107461 1.358983 2.315749 2.608398 0.000000 6 H 2.357647 2.025925 3.209103 3.185963 1.008940 7 H 2.958643 2.014700 2.492408 2.856353 1.011157 6 7 6 H 0.000000 7 H 1.704979 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9903591 7.2396777 6.2219231 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.1390259446 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001585 0.006043 0.001231 Rot= 0.999999 -0.000543 -0.000521 0.000710 Ang= -0.12 deg. 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) = -245.055490358 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0033 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 1 -0.006121770 -0.024013286 -0.017069451 2 6 0.013700565 0.035219567 0.017417377 3 8 0.003390042 -0.009791706 -0.016931236 4 8 -0.010956580 -0.001311954 0.016590791 5 7 0.000025064 -0.000145845 0.000025901 6 1 -0.000020958 0.000037356 0.000011150 7 1 -0.000016363 0.000005867 -0.000044532 ------------------------------------------------------------------- Cartesian Forces: Max 0.035219567 RMS 0.012776567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035105712 RMS 0.009775056 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.85D-06 DEPred=-7.86D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 7.1248D-01 6.0006D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37212 R2 0.02995 0.42942 R3 0.01275 0.04036 0.45819 R4 -0.00243 0.02489 0.00771 0.27088 R5 -0.00376 -0.00124 -0.00542 -0.00122 0.48767 R6 -0.00329 0.00053 0.01071 0.00667 0.00625 A1 0.01500 0.02702 -0.00420 -0.00149 -0.01360 A2 0.00903 -0.03906 0.01798 -0.00127 0.00097 A3 0.00304 0.02229 0.04192 0.00549 -0.00505 A4 0.05764 0.32288 0.09728 0.05864 -0.01655 A5 -0.00355 -0.00304 0.01735 0.00283 0.00650 A6 0.00695 -0.01052 0.01572 0.00028 0.00016 A7 0.00015 -0.00417 -0.00388 -0.00490 -0.00862 D1 0.02632 -0.03036 -0.02158 0.08054 -0.06362 D2 0.00906 -0.03234 -0.01378 0.04023 -0.01644 D3 -0.00944 -0.00176 0.01071 -0.00787 0.02313 D4 -0.00745 0.00552 -0.01229 -0.00326 0.00530 D5 0.00691 -0.00038 0.01150 0.00273 -0.00562 D6 0.00891 0.00690 -0.01150 0.00735 -0.02345 R6 A1 A2 A3 A4 R6 0.43887 A1 -0.00603 0.13798 A2 -0.00094 -0.04150 0.11370 A3 -0.00644 -0.05605 -0.07120 0.19863 A4 -0.00617 0.08697 -0.04472 -0.03765 0.77212 A5 -0.00173 -0.00276 0.00425 0.02066 -0.02447 A6 0.02122 0.00632 0.02403 -0.01754 -0.01379 A7 -0.02659 0.00870 0.00047 0.01966 -0.00610 D1 -0.03822 0.13373 0.01399 0.03312 0.17036 D2 -0.00492 0.03240 0.02791 0.02001 0.00535 D3 0.01851 -0.03057 -0.00776 -0.00821 -0.06101 D4 -0.00022 -0.02476 -0.00544 -0.00161 -0.03288 D5 -0.00365 0.02522 0.00714 -0.00375 0.05332 D6 -0.02238 0.03103 0.00945 0.00285 0.08145 A5 A6 A7 D1 D2 A5 0.13035 A6 -0.02952 0.13103 A7 -0.04406 -0.01940 0.11553 D1 0.04350 0.07331 0.02967 0.57000 D2 0.01490 0.02975 0.00220 0.20950 0.17289 D3 -0.00227 -0.01223 -0.00913 -0.11526 -0.02060 D4 -0.00141 -0.00650 0.00643 -0.08019 -0.01482 D5 0.00361 0.00261 -0.00610 0.07667 0.01197 D6 0.00447 0.00834 0.00945 0.11173 0.01775 D3 D4 D5 D6 D3 0.05098 D4 0.01961 0.04447 D5 -0.03136 -0.02598 0.04531 D6 -0.03423 -0.02962 0.02219 0.05531 ITU= 1 1 1 0 Eigenvalues --- 0.00830 0.01776 0.10305 0.12641 0.14791 Eigenvalues --- 0.16657 0.20191 0.27223 0.29072 0.36700 Eigenvalues --- 0.43273 0.46098 0.48975 1.018581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.20485858D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91140 0.08860 Iteration 1 RMS(Cart)= 0.00093712 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00001 0.00011 -0.00010 0.00001 2.05573 R2 2.54536 -0.00010 0.00015 -0.00057 -0.00041 2.54494 R3 2.56811 0.00003 0.00013 -0.00005 0.00008 2.56819 R4 2.81636 -0.00004 -0.00010 0.00001 -0.00009 2.81627 R5 1.90662 0.00003 0.00008 0.00003 0.00011 1.90673 R6 1.91081 -0.00004 0.00007 -0.00017 -0.00010 1.91071 A1 2.14849 0.00092 0.00027 -0.00013 0.00013 2.14862 A2 2.06835 -0.00250 -0.00014 0.00024 0.00010 2.06845 A3 2.05420 -0.00107 -0.00012 -0.00023 -0.00035 2.05385 A4 1.16751 0.00007 -0.00042 0.00064 0.00021 1.16773 A5 2.03983 -0.00001 -0.00035 0.00031 -0.00004 2.03979 A6 2.01851 0.00003 -0.00013 0.00011 -0.00002 2.01849 A7 2.00943 -0.00002 -0.00046 0.00018 -0.00028 2.00915 D1 1.25664 0.03511 -0.00000 0.00000 0.00000 1.25664 D2 -2.05457 0.01651 -0.00001 -0.00079 -0.00081 -2.05538 D3 -0.35394 -0.00871 -0.00099 -0.00173 -0.00271 -0.35664 D4 -2.80599 -0.00870 0.00047 -0.00261 -0.00213 -2.80812 D5 2.94927 0.00867 -0.00102 -0.00091 -0.00194 2.94734 D6 0.49722 0.00868 0.00044 -0.00179 -0.00136 0.49586 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002041 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.591204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228963 0.544653 0.453371 2 6 0 0.078269 -0.052581 1.350037 3 8 0 1.069729 -0.734193 1.955085 4 8 0 1.178202 0.740869 2.137925 5 7 0 -1.193535 -0.282063 1.770513 6 1 0 -1.905174 0.351034 1.437592 7 1 0 -1.290643 -0.567719 2.735555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087845 0.000000 3 O 2.144173 1.346726 0.000000 4 O 1.943522 1.568497 1.490304 0.000000 5 N 2.107563 1.359025 2.315352 2.608930 0.000000 6 H 2.358118 2.025986 3.208670 3.185850 1.008998 7 H 2.958875 2.014684 2.491627 2.857404 1.011106 6 7 6 H 0.000000 7 H 1.704835 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9962015 7.2391010 6.2214822 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.1409428746 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000304 -0.001104 -0.000031 Rot= 1.000000 0.000215 0.000056 -0.000002 Ang= 0.03 deg. 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) = -245.055490615 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0033 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 1 -0.006122006 -0.023993372 -0.017025681 2 6 0.013568962 0.035175834 0.017328199 3 8 0.003541245 -0.009889517 -0.016899229 4 8 -0.010981532 -0.001267130 0.016614320 5 7 -0.000004095 -0.000031134 -0.000023926 6 1 -0.000000769 -0.000004179 -0.000002731 7 1 -0.000001806 0.000009500 0.000009047 ------------------------------------------------------------------- Cartesian Forces: Max 0.035175834 RMS 0.012759536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035118525 RMS 0.009778342 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.57D-07 DEPred=-2.59D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.31D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37219 R2 0.03438 0.45563 R3 0.01126 0.03750 0.45809 R4 -0.00205 0.02175 0.00990 0.26944 R5 -0.00456 -0.00414 -0.00605 -0.00041 0.48798 R6 -0.00160 0.00775 0.01082 0.00484 0.00571 A1 0.01295 0.02871 -0.00623 0.00001 -0.01472 A2 0.00766 -0.04909 0.01973 -0.00081 0.00233 A3 0.00509 0.02509 0.04549 0.00226 -0.00479 A4 0.05430 0.32956 0.09032 0.06314 -0.01913 A5 -0.00327 -0.00386 0.01817 0.00222 0.00681 A6 0.00633 -0.01438 0.01594 0.00031 0.00083 A7 0.00058 -0.00585 -0.00255 -0.00596 -0.00801 D1 0.01872 -0.01739 -0.02089 0.08460 -0.07103 D2 0.01001 -0.03181 -0.00943 0.03517 -0.01550 D3 -0.00638 0.00036 0.01175 -0.01094 0.02451 D4 -0.00449 0.00804 -0.01140 -0.00641 0.00662 D5 0.00498 0.00493 0.00991 0.00533 -0.00811 D6 0.00687 0.01261 -0.01323 0.00985 -0.02600 R6 A1 A2 A3 A4 R6 0.44040 A1 -0.00517 0.13028 A2 -0.00426 -0.04047 0.11774 A3 -0.00735 -0.05157 -0.07324 0.19476 A4 -0.00190 0.07382 -0.04431 -0.02690 0.74668 A5 -0.00235 -0.00159 0.00435 0.01941 -0.02193 A6 0.01990 0.00564 0.02551 -0.01879 -0.01443 A7 -0.02775 0.01050 0.00071 0.01734 -0.00190 D1 -0.03519 0.10565 0.01691 0.05574 0.12024 D2 -0.00815 0.03114 0.02723 0.01352 0.01200 D3 0.01825 -0.02371 -0.01081 -0.01500 -0.04531 D4 -0.00045 -0.01851 -0.00849 -0.00821 -0.01805 D5 -0.00114 0.01877 0.00738 0.00471 0.03868 D6 -0.01983 0.02397 0.00971 0.01150 0.06595 A5 A6 A7 D1 D2 A5 0.13008 A6 -0.02948 0.13165 A7 -0.04452 -0.01929 0.11476 D1 0.04786 0.06605 0.03531 0.52034 D2 0.01357 0.02795 -0.00042 0.20009 0.15377 D3 -0.00394 -0.01194 -0.01171 -0.10148 -0.02419 D4 -0.00302 -0.00632 0.00391 -0.06880 -0.01896 D5 0.00515 0.00108 -0.00383 0.06971 0.01674 D6 0.00607 0.00670 0.01179 0.10239 0.02197 D3 D4 D5 D6 D3 0.04652 D4 0.01564 0.04093 D5 -0.02660 -0.02158 0.04251 D6 -0.02897 -0.02480 0.01902 0.05170 ITU= 0 1 1 1 0 Eigenvalues --- 0.01060 0.01785 0.08548 0.12624 0.14662 Eigenvalues --- 0.16632 0.20157 0.26460 0.29402 0.36676 Eigenvalues --- 0.43593 0.46172 0.48988 1.007281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.85629587D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78136 0.20486 0.01378 Iteration 1 RMS(Cart)= 0.00026188 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00001 0.00001 0.00002 0.00003 2.05576 R2 2.54494 0.00004 0.00011 -0.00006 0.00005 2.54499 R3 2.56819 0.00001 0.00000 0.00003 0.00003 2.56821 R4 2.81627 -0.00002 0.00000 -0.00003 -0.00003 2.81624 R5 1.90673 -0.00000 -0.00001 0.00003 0.00002 1.90675 R6 1.91071 0.00001 0.00003 -0.00001 0.00003 1.91074 A1 2.14862 0.00088 0.00001 0.00002 0.00003 2.14865 A2 2.06845 -0.00254 -0.00004 0.00001 -0.00003 2.06841 A3 2.05385 -0.00099 0.00006 -0.00011 -0.00005 2.05380 A4 1.16773 0.00005 -0.00011 0.00008 -0.00004 1.16769 A5 2.03979 0.00000 -0.00005 0.00000 -0.00004 2.03975 A6 2.01849 -0.00000 -0.00002 0.00003 0.00002 2.01850 A7 2.00915 -0.00000 -0.00001 -0.00008 -0.00009 2.00906 D1 1.25664 0.03512 -0.00000 0.00000 0.00000 1.25664 D2 -2.05538 0.01658 0.00018 -0.00049 -0.00033 -2.05571 D3 -0.35664 -0.00866 0.00044 -0.00018 0.00026 -0.35638 D4 -2.80812 -0.00866 0.00054 -0.00008 0.00046 -2.80766 D5 2.94734 0.00867 0.00026 0.00032 0.00058 2.94791 D6 0.49586 0.00868 0.00037 0.00042 0.00078 0.49664 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.535785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3467 -DE/DX = 0.0 ! ! R3 R(2,5) 1.359 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4903 -DE/DX = 0.0 ! ! R5 R(5,6) 1.009 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.1068 -DE/DX = 0.0009 ! ! A2 A(1,2,5) 118.5132 -DE/DX = -0.0025 ! ! A3 A(3,2,5) 117.6769 -DE/DX = -0.001 ! ! A4 A(2,3,4) 66.9058 -DE/DX = 0.0 ! ! A5 A(2,5,6) 116.8716 -DE/DX = 0.0 ! ! A6 A(2,5,7) 115.6507 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0001 -DE/DX = 0.0351 ! ! D2 D(5,2,3,4) -117.7646 -DE/DX = 0.0166 ! ! D3 D(1,2,5,6) -20.4342 -DE/DX = -0.0087 ! ! D4 D(1,2,5,7) -160.8934 -DE/DX = -0.0087 ! ! D5 D(3,2,5,6) 168.87 -DE/DX = 0.0087 ! ! D6 D(3,2,5,7) 28.4109 -DE/DX = 0.0087 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03436820 RMS(Int)= 0.02048855 Iteration 2 RMS(Cart)= 0.00119478 RMS(Int)= 0.02045033 Iteration 3 RMS(Cart)= 0.00002096 RMS(Int)= 0.02045031 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.02045031 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.02045031 Iteration 1 RMS(Cart)= 0.01106833 RMS(Int)= 0.00660450 Iteration 2 RMS(Cart)= 0.00357661 RMS(Int)= 0.00729096 Iteration 3 RMS(Cart)= 0.00115650 RMS(Int)= 0.00776709 Iteration 4 RMS(Cart)= 0.00037406 RMS(Int)= 0.00794192 Iteration 5 RMS(Cart)= 0.00012099 RMS(Int)= 0.00800045 Iteration 6 RMS(Cart)= 0.00003914 RMS(Int)= 0.00801958 Iteration 7 RMS(Cart)= 0.00001266 RMS(Int)= 0.00802579 Iteration 8 RMS(Cart)= 0.00000410 RMS(Int)= 0.00802780 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00802845 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00802866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.245528 0.574305 0.497838 2 6 0 0.072158 -0.065610 1.360438 3 8 0 1.059670 -0.730244 1.990418 4 8 0 1.214454 0.750617 2.060101 5 7 0 -1.205009 -0.291047 1.766673 6 1 0 -1.908432 0.353649 1.438541 7 1 0 -1.312559 -0.591669 2.726069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087946 0.000000 3 O 2.143005 1.346771 0.000000 4 O 1.846773 1.568628 1.490558 0.000000 5 N 2.112542 1.359045 2.317698 2.650465 0.000000 6 H 2.360754 2.025985 3.207651 3.208791 1.009013 7 H 2.958402 2.014727 2.487540 2.937863 1.011129 6 7 6 H 0.000000 7 H 1.704822 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5296800 7.1562906 6.1008903 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.0074018183 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.012687 -0.149352 -0.015311 Rot= 0.999751 0.022003 -0.002613 0.002806 Ang= 2.56 deg. 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) = -245.045631510 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0032 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 1 -0.010296209 -0.029685182 -0.025393966 2 6 0.009074802 0.032806207 0.010368985 3 8 0.002688835 -0.008114236 -0.021382727 4 8 -0.003646353 0.003099960 0.033078791 5 7 0.003067972 0.002102641 0.003419111 6 1 -0.000241550 -0.000355480 -0.000577159 7 1 -0.000647496 0.000146089 0.000486966 ------------------------------------------------------------------- Cartesian Forces: Max 0.033078791 RMS 0.014755651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049983956 RMS 0.016965348 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37219 R2 0.03438 0.45563 R3 0.01126 0.03750 0.45809 R4 -0.00205 0.02175 0.00990 0.26944 R5 -0.00456 -0.00414 -0.00605 -0.00041 0.48798 R6 -0.00160 0.00775 0.01082 0.00484 0.00571 A1 0.01295 0.02871 -0.00623 0.00001 -0.01472 A2 0.00766 -0.04909 0.01973 -0.00081 0.00233 A3 0.00509 0.02509 0.04549 0.00226 -0.00479 A4 0.05430 0.32956 0.09032 0.06314 -0.01913 A5 -0.00327 -0.00386 0.01817 0.00222 0.00681 A6 0.00633 -0.01438 0.01594 0.00031 0.00083 A7 0.00058 -0.00585 -0.00255 -0.00596 -0.00801 D1 0.01872 -0.01739 -0.02089 0.08460 -0.07103 D2 0.01001 -0.03181 -0.00943 0.03517 -0.01550 D3 -0.00638 0.00036 0.01175 -0.01094 0.02451 D4 -0.00449 0.00804 -0.01140 -0.00641 0.00662 D5 0.00498 0.00493 0.00991 0.00533 -0.00811 D6 0.00687 0.01261 -0.01323 0.00985 -0.02600 R6 A1 A2 A3 A4 R6 0.44040 A1 -0.00517 0.13028 A2 -0.00426 -0.04047 0.11774 A3 -0.00735 -0.05157 -0.07324 0.19476 A4 -0.00190 0.07382 -0.04431 -0.02690 0.74668 A5 -0.00235 -0.00159 0.00435 0.01941 -0.02193 A6 0.01990 0.00564 0.02551 -0.01879 -0.01443 A7 -0.02775 0.01050 0.00071 0.01734 -0.00190 D1 -0.03519 0.10565 0.01691 0.05574 0.12024 D2 -0.00815 0.03114 0.02723 0.01352 0.01200 D3 0.01825 -0.02371 -0.01081 -0.01500 -0.04531 D4 -0.00045 -0.01851 -0.00849 -0.00821 -0.01805 D5 -0.00114 0.01877 0.00738 0.00471 0.03868 D6 -0.01983 0.02397 0.00971 0.01150 0.06595 A5 A6 A7 D1 D2 A5 0.13008 A6 -0.02948 0.13165 A7 -0.04452 -0.01929 0.11476 D1 0.04786 0.06605 0.03531 0.52034 D2 0.01357 0.02795 -0.00042 0.20009 0.15377 D3 -0.00394 -0.01194 -0.01171 -0.10148 -0.02419 D4 -0.00302 -0.00632 0.00391 -0.06880 -0.01896 D5 0.00515 0.00108 -0.00383 0.06971 0.01674 D6 0.00607 0.00670 0.01179 0.10239 0.02197 D3 D4 D5 D6 D3 0.04652 D4 0.01564 0.04093 D5 -0.02660 -0.02158 0.04251 D6 -0.02897 -0.02480 0.01902 0.05170 ITU= 0 Eigenvalues --- 0.01061 0.01783 0.08557 0.12719 0.14651 Eigenvalues --- 0.16622 0.20194 0.26443 0.29354 0.36673 Eigenvalues --- 0.43593 0.46184 0.48998 1.007961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67381283D-03 EMin= 1.06053330D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04135099 RMS(Int)= 0.00189084 Iteration 2 RMS(Cart)= 0.00178578 RMS(Int)= 0.00092319 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00092318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092318 Iteration 1 RMS(Cart)= 0.00008791 RMS(Int)= 0.00005209 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00005747 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00006115 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00006248 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00006292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05592 0.00103 0.00000 -0.00486 -0.00486 2.05106 R2 2.54503 0.00724 0.00000 -0.03215 -0.03215 2.51288 R3 2.56822 -0.00137 0.00000 -0.02000 -0.02000 2.54823 R4 2.81675 0.00425 0.00000 -0.00131 -0.00131 2.81544 R5 1.90676 0.00013 0.00000 -0.00273 -0.00273 1.90403 R6 1.91076 0.00049 0.00000 -0.00279 -0.00279 1.90797 A1 2.14636 0.00853 0.00000 0.02153 0.02095 2.16731 A2 2.07638 -0.00383 0.00000 -0.00964 -0.01024 2.06614 A3 2.05713 -0.00635 0.00000 -0.00705 -0.00764 2.04949 A4 1.16769 0.03961 0.00000 0.07761 0.07761 1.24529 A5 2.03974 -0.00012 0.00000 0.02608 0.02410 2.06385 A6 2.01850 0.00086 0.00000 0.02088 0.01890 2.03739 A7 2.00907 -0.00030 0.00000 0.02606 0.02371 2.03277 D1 1.09956 0.04998 0.00000 0.00000 -0.00000 1.09956 D2 -2.13051 0.02780 0.00000 0.06370 0.06429 -2.06622 D3 -0.31744 -0.00962 0.00000 0.09393 0.09419 -0.22324 D4 -2.76871 -0.01011 0.00000 -0.01658 -0.01745 -2.78617 D5 2.90898 0.01099 0.00000 0.03123 0.03211 2.94109 D6 0.45770 0.01051 0.00000 -0.07928 -0.07954 0.37817 Item Value Threshold Converged? Maximum Force 0.039612 0.000450 NO RMS Force 0.009932 0.000300 NO Maximum Displacement 0.097060 0.001800 NO RMS Displacement 0.041193 0.001200 NO Predicted change in Energy=-1.912964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.219493 0.566029 0.479210 2 6 0 0.064449 -0.077198 1.339595 3 8 0 1.039286 -0.715073 1.980737 4 8 0 1.263390 0.752028 2.111464 5 7 0 -1.196438 -0.269381 1.777294 6 1 0 -1.921363 0.334220 1.423248 7 1 0 -1.303006 -0.590625 2.728530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085376 0.000000 3 O 2.137257 1.329757 0.000000 4 O 1.946424 1.649502 1.489864 0.000000 5 N 2.094706 1.348463 2.288776 2.684344 0.000000 6 H 2.351215 2.029708 3.190181 3.284945 1.007571 7 H 2.952167 2.015610 2.461913 2.961398 1.009655 6 7 6 H 0.000000 7 H 1.715069 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7019258 6.9901905 6.0719873 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5133284255 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.019852 0.069868 0.016413 Rot= 0.999958 -0.008112 0.000893 0.004241 Ang= -1.05 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) = -245.047485020 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0033 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 1 -0.003238560 -0.023100116 -0.019119118 2 6 0.005142442 0.033112949 0.020955722 3 8 0.007095512 -0.011826290 -0.018308375 4 8 -0.008472861 0.001509665 0.017025102 5 7 0.000386910 0.000430888 -0.000790511 6 1 -0.000583313 0.000171562 -0.000302905 7 1 -0.000330132 -0.000298657 0.000540084 ------------------------------------------------------------------- Cartesian Forces: Max 0.033112949 RMS 0.012654637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034608381 RMS 0.009756751 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-1.91D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.1248D-01 5.2192D-01 Trust test= 9.69D-01 RLast= 1.74D-01 DXMaxT set to 5.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37189 R2 0.03227 0.44486 R3 0.01164 0.03846 0.45834 R4 -0.00328 0.01580 0.01033 0.26618 R5 -0.00461 -0.00501 -0.00576 -0.00095 0.48804 R6 -0.00175 0.00646 0.01110 0.00408 0.00571 A1 0.01084 0.02357 -0.00770 -0.00227 -0.01636 A2 0.00846 -0.04642 0.01997 0.00052 0.00285 A3 0.00684 0.02927 0.04674 0.00410 -0.00342 A4 0.04316 0.28709 0.08921 0.04112 -0.02567 A5 -0.00316 -0.00327 0.01812 0.00254 0.00685 A6 0.00618 -0.01490 0.01590 0.00005 0.00073 A7 0.00078 -0.00452 -0.00277 -0.00520 -0.00797 D1 0.01483 -0.02849 -0.02287 0.07934 -0.07381 D2 0.00723 -0.03873 -0.01130 0.03207 -0.01764 D3 -0.00619 0.00066 0.01196 -0.01085 0.02469 D4 -0.00423 0.00867 -0.01122 -0.00613 0.00683 D5 0.00448 0.00347 0.00967 0.00462 -0.00846 D6 0.00644 0.01148 -0.01350 0.00934 -0.02632 R6 A1 A2 A3 A4 R6 0.44033 A1 -0.00672 0.13884 A2 -0.00371 -0.04194 0.11776 A3 -0.00607 -0.05884 -0.07197 0.20093 A4 -0.00937 0.08172 -0.04081 -0.03412 0.65122 A5 -0.00228 -0.00132 0.00420 0.01919 -0.01963 A6 0.01979 0.00588 0.02552 -0.01901 -0.01522 A7 -0.02764 0.01170 0.00024 0.01634 0.00479 D1 -0.03796 0.11737 0.01542 0.04574 0.11998 D2 -0.01018 0.04205 0.02541 0.00426 0.02102 D3 0.01840 -0.02493 -0.01055 -0.01397 -0.04763 D4 -0.00026 -0.01957 -0.00831 -0.00730 -0.01904 D5 -0.00149 0.02017 0.00722 0.00351 0.03827 D6 -0.02015 0.02553 0.00946 0.01017 0.06687 A5 A6 A7 D1 D2 A5 0.13005 A6 -0.02946 0.13164 A7 -0.04459 -0.01920 0.11462 D1 0.04845 0.06628 0.03755 0.53519 D2 0.01393 0.02826 0.00116 0.21491 0.16765 D3 -0.00395 -0.01199 -0.01182 -0.10328 -0.02576 D4 -0.00305 -0.00635 0.00376 -0.07026 -0.02031 D5 0.00523 0.00111 -0.00354 0.07145 0.01851 D6 0.00613 0.00674 0.01204 0.10447 0.02395 D3 D4 D5 D6 D3 0.04668 D4 0.01579 0.04106 D5 -0.02682 -0.02176 0.04271 D6 -0.02920 -0.02500 0.01927 0.05198 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01755 0.09047 0.12740 0.14825 Eigenvalues --- 0.16678 0.20084 0.26559 0.30389 0.36719 Eigenvalues --- 0.43433 0.46208 0.48993 0.902571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04014421D-04 EMin= 1.06277120D-02 Quartic linear search produced a step of 0.09250. Iteration 1 RMS(Cart)= 0.01294212 RMS(Int)= 0.00030073 Iteration 2 RMS(Cart)= 0.00016006 RMS(Int)= 0.00025125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025125 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05106 0.00100 -0.00045 0.00205 0.00160 2.05266 R2 2.51288 0.00332 -0.00297 0.00348 0.00051 2.51338 R3 2.54823 0.00027 -0.00185 -0.00454 -0.00639 2.54184 R4 2.81544 0.00171 -0.00012 0.00557 0.00545 2.82088 R5 1.90403 0.00063 -0.00025 0.00016 -0.00009 1.90394 R6 1.90797 0.00064 -0.00026 0.00006 -0.00020 1.90777 A1 2.16731 -0.00068 0.00194 -0.01096 -0.00908 2.15823 A2 2.06614 -0.00104 -0.00095 0.00091 -0.00009 2.06605 A3 2.04949 0.00133 -0.00071 0.00993 0.00916 2.05865 A4 1.24529 0.00540 0.00718 0.00559 0.01277 1.25807 A5 2.06385 0.00010 0.00223 0.00529 0.00694 2.07079 A6 2.03739 0.00034 0.00175 0.00962 0.01079 2.04819 A7 2.03277 -0.00020 0.00219 0.00615 0.00768 2.04046 D1 1.09956 0.03461 -0.00000 0.00000 0.00000 1.09956 D2 -2.06622 0.01582 0.00595 -0.00634 -0.00034 -2.06656 D3 -0.22324 -0.00861 0.00871 0.01712 0.02594 -0.19730 D4 -2.78617 -0.00897 -0.00161 -0.02178 -0.02357 -2.80973 D5 2.94109 0.00906 0.00297 0.02326 0.02640 2.96749 D6 0.37817 0.00870 -0.00736 -0.01563 -0.02311 0.35506 Item Value Threshold Converged? Maximum Force 0.005404 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.037660 0.001800 NO RMS Displacement 0.012916 0.001200 NO Predicted change in Energy=-5.513365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.217216 0.563799 0.479859 2 6 0 0.060873 -0.076201 1.343478 3 8 0 1.042253 -0.712382 1.976828 4 8 0 1.283319 0.754527 2.112331 5 7 0 -1.196804 -0.260055 1.783582 6 1 0 -1.927940 0.327687 1.416024 7 1 0 -1.313106 -0.597374 2.727975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086223 0.000000 3 O 2.133130 1.330025 0.000000 4 O 1.959061 1.666019 1.492747 0.000000 5 N 2.092339 1.345082 2.292449 2.699716 0.000000 6 H 2.352413 2.030705 3.196607 3.313491 1.007521 7 H 2.957065 2.018977 2.474907 2.991333 1.009549 6 7 6 H 0.000000 7 H 1.719003 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7949601 6.9177597 6.0202599 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2192212917 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.83D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.002553 0.010062 0.003659 Rot= 0.999997 -0.000424 -0.001635 0.001603 Ang= -0.27 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) = -245.047556498 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0033 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 1 -0.003348378 -0.022229847 -0.017344624 2 6 0.008432934 0.031976589 0.019849563 3 8 0.004455217 -0.009887486 -0.017915140 4 8 -0.009080156 0.000366528 0.015396018 5 7 -0.000057969 -0.000233050 -0.000319902 6 1 -0.000272594 0.000163652 -0.000063837 7 1 -0.000129053 -0.000156385 0.000397922 ------------------------------------------------------------------- Cartesian Forces: Max 0.031976589 RMS 0.012056385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032763901 RMS 0.009130139 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.15D-05 DEPred=-5.51D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 8.7776D-01 1.6667D-01 Trust test= 1.30D+00 RLast= 5.56D-02 DXMaxT set to 5.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37083 R2 0.03437 0.47770 R3 0.00866 0.02625 0.45881 R4 -0.00474 0.02157 0.00480 0.26442 R5 -0.00668 -0.01009 -0.00710 -0.00453 0.48626 R6 -0.00479 -0.00274 0.00999 -0.00129 0.00354 A1 0.01070 0.01969 -0.00603 -0.00258 -0.01556 A2 0.00858 -0.05174 0.02279 0.00025 0.00433 A3 0.00765 0.04081 0.04257 0.00605 -0.00513 A4 0.03212 0.28395 0.07041 0.02463 -0.04096 A5 -0.00299 -0.00238 0.01798 0.00285 0.00687 A6 0.00647 -0.01180 0.01491 0.00074 0.00039 A7 0.00210 -0.00074 -0.00219 -0.00290 -0.00698 D1 0.01993 0.00631 -0.03046 0.09012 -0.07492 D2 0.00989 -0.02209 -0.01450 0.03768 -0.01782 D3 -0.00776 -0.00726 0.01293 -0.01388 0.02435 D4 -0.00394 0.00484 -0.00881 -0.00600 0.00820 D5 0.00422 0.00845 0.00676 0.00464 -0.01007 D6 0.00804 0.02055 -0.01498 0.01252 -0.02622 R6 A1 A2 A3 A4 R6 0.43787 A1 -0.00527 0.14019 A2 -0.00131 -0.04156 0.11850 A3 -0.00927 -0.06106 -0.07367 0.20578 A4 -0.03034 0.08649 -0.03692 -0.03771 0.56560 A5 -0.00232 -0.00146 0.00403 0.01952 -0.01888 A6 0.01911 0.00552 0.02498 -0.01794 -0.01464 A7 -0.02650 0.01109 -0.00077 0.01767 0.01395 D1 -0.04163 0.11399 0.00845 0.05685 0.14665 D2 -0.01141 0.04084 0.02189 0.00915 0.03746 D3 0.01842 -0.02389 -0.00886 -0.01669 -0.05653 D4 0.00190 -0.01924 -0.00787 -0.00862 -0.01409 D5 -0.00405 0.01977 0.00661 0.00517 0.03306 D6 -0.02057 0.02442 0.00759 0.01325 0.07550 A5 A6 A7 D1 D2 A5 0.13007 A6 -0.02938 0.13193 A7 -0.04458 -0.01893 0.11409 D1 0.04910 0.06935 0.03888 0.56620 D2 0.01421 0.02972 0.00156 0.22966 0.17483 D3 -0.00407 -0.01265 -0.01177 -0.10909 -0.02832 D4 -0.00320 -0.00675 0.00284 -0.07569 -0.02305 D5 0.00541 0.00162 -0.00246 0.07826 0.02194 D6 0.00628 0.00752 0.01216 0.11166 0.02722 D3 D4 D5 D6 D3 0.04764 D4 0.01719 0.04128 D5 -0.02853 -0.02209 0.04321 D6 -0.03047 -0.02651 0.02114 0.05361 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01064 0.01443 0.09116 0.12572 0.14224 Eigenvalues --- 0.16706 0.19323 0.26437 0.31877 0.36735 Eigenvalues --- 0.43339 0.46649 0.48450 0.854251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.15469701D-06 EMin= 1.06447199D-02 Quartic linear search produced a step of 0.23712. Iteration 1 RMS(Cart)= 0.00488752 RMS(Int)= 0.00005378 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00005048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005048 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 0.00021 0.00038 0.00014 0.00052 2.05319 R2 2.51338 -0.00006 0.00012 -0.00367 -0.00355 2.50983 R3 2.54184 0.00047 -0.00152 0.00069 -0.00082 2.54101 R4 2.82088 0.00029 0.00129 0.00002 0.00131 2.82220 R5 1.90394 0.00032 -0.00002 0.00071 0.00069 1.90463 R6 1.90777 0.00044 -0.00005 0.00106 0.00102 1.90879 A1 2.15823 0.00008 -0.00215 -0.00020 -0.00235 2.15588 A2 2.06605 -0.00034 -0.00002 0.00049 0.00047 2.06652 A3 2.05865 -0.00010 0.00217 -0.00035 0.00182 2.06047 A4 1.25807 0.00162 0.00303 0.00323 0.00626 1.26432 A5 2.07079 0.00005 0.00165 0.00071 0.00224 2.07304 A6 2.04819 0.00007 0.00256 -0.00004 0.00240 2.05059 A7 2.04046 -0.00009 0.00182 -0.00040 0.00129 2.04175 D1 1.09956 0.03276 0.00000 0.00000 0.00000 1.09956 D2 -2.06656 0.01519 -0.00008 -0.00264 -0.00272 -2.06928 D3 -0.19730 -0.00831 0.00615 -0.00412 0.00206 -0.19524 D4 -2.80973 -0.00834 -0.00559 -0.00453 -0.01015 -2.81988 D5 2.96749 0.00832 0.00626 -0.00161 0.00468 2.97217 D6 0.35506 0.00828 -0.00548 -0.00202 -0.00753 0.34753 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.015917 0.001800 NO RMS Displacement 0.004885 0.001200 NO Predicted change in Energy=-6.671749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.217217 0.562052 0.479156 2 6 0 0.060029 -0.075389 1.344859 3 8 0 1.041111 -0.710038 1.976258 4 8 0 1.291742 0.755902 2.112538 5 7 0 -1.197407 -0.257958 1.784853 6 1 0 -1.930514 0.326518 1.415019 7 1 0 -1.316368 -0.601087 2.727394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086499 0.000000 3 O 2.130336 1.328145 0.000000 4 O 1.964718 1.672571 1.493442 0.000000 5 N 2.092468 1.344645 2.291719 2.707610 0.000000 6 H 2.354583 2.031923 3.196873 3.324731 1.007887 7 H 2.959620 2.020453 2.476648 3.003616 1.010086 6 7 6 H 0.000000 7 H 1.720452 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8675980 6.8880856 6.0013782 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1315797773 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000046 0.002565 0.001049 Rot= 1.000000 0.000065 -0.000395 0.000548 Ang= 0.08 deg. 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) = -245.047563533 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0033 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 1 -0.003390170 -0.021783484 -0.016621602 2 6 0.007931499 0.031699028 0.019019190 3 8 0.004771791 -0.010069836 -0.017205347 4 8 -0.009266613 0.000250316 0.014844710 5 7 -0.000111342 -0.000127642 -0.000004992 6 1 0.000046015 -0.000030437 0.000042278 7 1 0.000018820 0.000062055 -0.000074236 ------------------------------------------------------------------- Cartesian Forces: Max 0.031699028 RMS 0.011788402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032030875 RMS 0.008919486 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.03D-06 DEPred=-6.67D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.7776D-01 4.9364D-02 Trust test= 1.05D+00 RLast= 1.65D-02 DXMaxT set to 5.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37235 R2 0.03179 0.47901 R3 0.00853 0.02075 0.45589 R4 -0.00404 0.01708 0.00308 0.26328 R5 -0.00457 -0.01426 -0.00674 -0.00332 0.48942 R6 -0.00203 -0.00895 0.01063 0.00019 0.00782 A1 0.00935 0.01512 -0.00469 -0.00508 -0.01620 A2 0.00841 -0.05070 0.02270 0.00058 0.00400 A3 0.00960 0.04487 0.04156 0.00871 -0.00374 A4 0.03257 0.24647 0.06521 0.01299 -0.03540 A5 -0.00288 -0.00282 0.01778 0.00274 0.00702 A6 0.00755 -0.01284 0.01574 0.00149 0.00188 A7 0.00228 0.00066 -0.00127 -0.00235 -0.00689 D1 0.02897 -0.00764 -0.02045 0.09461 -0.06133 D2 0.01458 -0.02781 -0.00648 0.04104 -0.01057 D3 -0.00925 -0.00381 0.01244 -0.01389 0.02213 D4 -0.00568 0.00929 -0.00886 -0.00620 0.00555 D5 0.00571 0.00399 0.00666 0.00450 -0.00775 D6 0.00927 0.01708 -0.01464 0.01220 -0.02432 R6 A1 A2 A3 A4 R6 0.44373 A1 -0.00599 0.13768 A2 -0.00167 -0.03997 0.11818 A3 -0.00769 -0.06069 -0.07502 0.20753 A4 -0.02284 0.07127 -0.03172 -0.02685 0.48107 A5 -0.00215 -0.00190 0.00408 0.01999 -0.02058 A6 0.02103 0.00394 0.02503 -0.01619 -0.01421 A7 -0.02645 0.01031 -0.00070 0.01836 0.01475 D1 -0.02421 0.09355 0.01111 0.07625 0.12764 D2 -0.00198 0.03045 0.02345 0.01834 0.03488 D3 0.01569 -0.01946 -0.00945 -0.02105 -0.04666 D4 -0.00151 -0.01602 -0.00816 -0.01210 -0.00814 D5 -0.00109 0.01635 0.00702 0.00869 0.02493 D6 -0.01828 0.01978 0.00831 0.01765 0.06345 A5 A6 A7 D1 D2 A5 0.13006 A6 -0.02928 0.13240 A7 -0.04451 -0.01910 0.11382 D1 0.04965 0.07185 0.03616 0.56197 D2 0.01454 0.03027 -0.00081 0.21949 0.16400 D3 -0.00411 -0.01329 -0.01170 -0.10964 -0.02773 D4 -0.00325 -0.00780 0.00274 -0.08181 -0.02604 D5 0.00541 0.00249 -0.00235 0.08233 0.02396 D6 0.00628 0.00797 0.01209 0.11016 0.02565 D3 D4 D5 D6 D3 0.04769 D4 0.01801 0.04272 D5 -0.02891 -0.02310 0.04379 D6 -0.03008 -0.02689 0.02109 0.05279 ITU= 1 1 1 0 Eigenvalues --- 0.01065 0.01461 0.08543 0.12673 0.14308 Eigenvalues --- 0.16674 0.19698 0.26383 0.31600 0.36785 Eigenvalues --- 0.43435 0.46662 0.48774 0.769101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.96217669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98505 0.01495 Iteration 1 RMS(Cart)= 0.00046882 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000416 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05319 -0.00003 -0.00001 -0.00012 -0.00013 2.05305 R2 2.50983 0.00025 0.00005 0.00024 0.00029 2.51012 R3 2.54101 0.00004 0.00001 0.00008 0.00009 2.54110 R4 2.82220 0.00004 -0.00002 0.00021 0.00019 2.82239 R5 1.90463 -0.00007 -0.00001 -0.00003 -0.00004 1.90459 R6 1.90879 -0.00009 -0.00002 -0.00012 -0.00014 1.90865 A1 2.15588 0.00017 0.00004 -0.00000 0.00003 2.15591 A2 2.06652 -0.00036 -0.00001 0.00023 0.00023 2.06675 A3 2.06047 -0.00020 -0.00003 -0.00025 -0.00028 2.06019 A4 1.26432 0.00031 -0.00009 0.00046 0.00036 1.26468 A5 2.07304 0.00001 -0.00003 0.00008 0.00004 2.07308 A6 2.05059 -0.00002 -0.00004 -0.00012 -0.00015 2.05044 A7 2.04175 -0.00001 -0.00002 -0.00029 -0.00031 2.04144 D1 1.09956 0.03203 -0.00000 0.00000 0.00000 1.09956 D2 -2.06928 0.01506 0.00004 -0.00098 -0.00095 -2.07023 D3 -0.19524 -0.00805 -0.00003 -0.00112 -0.00114 -0.19638 D4 -2.81988 -0.00801 0.00015 -0.00036 -0.00020 -2.82009 D5 2.97217 0.00803 -0.00007 -0.00015 -0.00023 2.97194 D6 0.34753 0.00807 0.00011 0.00060 0.00070 0.34823 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.191227D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3281 -DE/DX = 0.0003 ! ! R3 R(2,5) 1.3446 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4934 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0079 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0101 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 123.5229 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 118.4031 -DE/DX = -0.0004 ! ! A3 A(3,2,5) 118.0563 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 72.4403 -DE/DX = 0.0003 ! ! A5 A(2,5,6) 118.7762 -DE/DX = 0.0 ! ! A6 A(2,5,7) 117.4901 -DE/DX = 0.0 ! ! A7 A(6,5,7) 116.9834 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 62.9999 -DE/DX = 0.032 ! ! D2 D(5,2,3,4) -118.561 -DE/DX = 0.0151 ! ! D3 D(1,2,5,6) -11.1865 -DE/DX = -0.0081 ! ! D4 D(1,2,5,7) -161.5675 -DE/DX = -0.008 ! ! D5 D(3,2,5,6) 170.2929 -DE/DX = 0.008 ! ! D6 D(3,2,5,7) 19.9119 -DE/DX = 0.0081 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03465722 RMS(Int)= 0.02046416 Iteration 2 RMS(Cart)= 0.00126927 RMS(Int)= 0.02042231 Iteration 3 RMS(Cart)= 0.00002046 RMS(Int)= 0.02042229 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.02042229 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.02042229 Iteration 1 RMS(Cart)= 0.01106077 RMS(Int)= 0.00655518 Iteration 2 RMS(Cart)= 0.00354652 RMS(Int)= 0.00723308 Iteration 3 RMS(Cart)= 0.00113731 RMS(Int)= 0.00770017 Iteration 4 RMS(Cart)= 0.00036475 RMS(Int)= 0.00787016 Iteration 5 RMS(Cart)= 0.00011699 RMS(Int)= 0.00792657 Iteration 6 RMS(Cart)= 0.00003752 RMS(Int)= 0.00794485 Iteration 7 RMS(Cart)= 0.00001203 RMS(Int)= 0.00795074 Iteration 8 RMS(Cart)= 0.00000386 RMS(Int)= 0.00795262 Iteration 9 RMS(Cart)= 0.00000124 RMS(Int)= 0.00795323 Iteration 10 RMS(Cart)= 0.00000040 RMS(Int)= 0.00795342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228546 0.592150 0.524997 2 6 0 0.055915 -0.086593 1.355662 3 8 0 1.030140 -0.702969 2.015517 4 8 0 1.328755 0.760569 2.035405 5 7 0 -1.207199 -0.267321 1.780043 6 1 0 -1.932424 0.328378 1.412631 7 1 0 -1.337922 -0.624214 2.715824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086507 0.000000 3 O 2.131088 1.328324 0.000000 4 O 1.876208 1.673278 1.493824 0.000000 5 N 2.091696 1.344700 2.291489 2.748241 0.000000 6 H 2.351013 2.031979 3.194361 3.348123 1.007870 7 H 2.955179 2.020361 2.470699 3.080870 1.010023 6 7 6 H 0.000000 7 H 1.720226 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5291788 6.8095480 5.8890515 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0190768224 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.008279 -0.152695 -0.013102 Rot= 0.999741 0.022469 -0.002117 0.002995 Ang= 2.61 deg. 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) = -245.038869844 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0032 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 1 -0.005382542 -0.026247065 -0.022925477 2 6 0.000990444 0.027702233 0.014877064 3 8 0.003812685 -0.007766065 -0.022699759 4 8 -0.000562434 0.005169040 0.028060265 5 7 0.001953752 0.001354638 0.002807185 6 1 -0.000227188 -0.000538599 -0.000608966 7 1 -0.000584717 0.000325818 0.000489688 ------------------------------------------------------------------- Cartesian Forces: Max 0.028060265 RMS 0.013188475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043110785 RMS 0.015046674 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37235 R2 0.03179 0.47901 R3 0.00853 0.02075 0.45589 R4 -0.00404 0.01708 0.00308 0.26328 R5 -0.00457 -0.01426 -0.00674 -0.00332 0.48942 R6 -0.00203 -0.00895 0.01063 0.00019 0.00782 A1 0.00935 0.01512 -0.00469 -0.00508 -0.01620 A2 0.00841 -0.05070 0.02270 0.00058 0.00400 A3 0.00960 0.04487 0.04156 0.00871 -0.00374 A4 0.03257 0.24647 0.06521 0.01299 -0.03540 A5 -0.00288 -0.00282 0.01778 0.00274 0.00702 A6 0.00755 -0.01284 0.01574 0.00149 0.00188 A7 0.00228 0.00066 -0.00127 -0.00235 -0.00689 D1 0.02897 -0.00764 -0.02045 0.09461 -0.06133 D2 0.01458 -0.02781 -0.00648 0.04104 -0.01057 D3 -0.00925 -0.00381 0.01244 -0.01389 0.02213 D4 -0.00568 0.00929 -0.00886 -0.00620 0.00555 D5 0.00571 0.00399 0.00666 0.00450 -0.00775 D6 0.00927 0.01708 -0.01464 0.01220 -0.02432 R6 A1 A2 A3 A4 R6 0.44373 A1 -0.00599 0.13768 A2 -0.00167 -0.03997 0.11818 A3 -0.00769 -0.06069 -0.07502 0.20753 A4 -0.02284 0.07127 -0.03172 -0.02685 0.48107 A5 -0.00215 -0.00190 0.00408 0.01999 -0.02058 A6 0.02103 0.00394 0.02503 -0.01619 -0.01421 A7 -0.02645 0.01031 -0.00070 0.01836 0.01475 D1 -0.02421 0.09355 0.01111 0.07625 0.12764 D2 -0.00198 0.03045 0.02345 0.01834 0.03488 D3 0.01569 -0.01946 -0.00945 -0.02105 -0.04666 D4 -0.00151 -0.01602 -0.00816 -0.01210 -0.00814 D5 -0.00109 0.01635 0.00702 0.00869 0.02493 D6 -0.01828 0.01978 0.00831 0.01765 0.06345 A5 A6 A7 D1 D2 A5 0.13006 A6 -0.02928 0.13240 A7 -0.04451 -0.01910 0.11382 D1 0.04965 0.07185 0.03616 0.56197 D2 0.01454 0.03027 -0.00081 0.21949 0.16400 D3 -0.00411 -0.01329 -0.01170 -0.10964 -0.02773 D4 -0.00325 -0.00780 0.00274 -0.08181 -0.02604 D5 0.00541 0.00249 -0.00235 0.08233 0.02396 D6 0.00628 0.00797 0.01209 0.11016 0.02565 D3 D4 D5 D6 D3 0.04769 D4 0.01801 0.04272 D5 -0.02891 -0.02310 0.04379 D6 -0.03008 -0.02689 0.02109 0.05279 ITU= 0 Eigenvalues --- 0.01065 0.01455 0.08545 0.12726 0.14181 Eigenvalues --- 0.16690 0.19816 0.26361 0.31638 0.36779 Eigenvalues --- 0.43437 0.46664 0.48782 0.769801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66342616D-03 EMin= 1.06512419D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06815628 RMS(Int)= 0.00484392 Iteration 2 RMS(Cart)= 0.00366997 RMS(Int)= 0.00251602 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00251601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00251601 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001399 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05320 0.00028 0.00000 -0.00434 -0.00434 2.04886 R2 2.51017 0.00625 0.00000 -0.04123 -0.04123 2.46893 R3 2.54111 -0.00038 0.00000 -0.02873 -0.02873 2.51239 R4 2.82292 0.00533 0.00000 0.01870 0.01870 2.84162 R5 1.90460 0.00007 0.00000 -0.00075 -0.00075 1.90384 R6 1.90867 0.00041 0.00000 -0.00130 -0.00130 1.90737 A1 2.15691 0.00570 0.00000 -0.01216 -0.01231 2.14461 A2 2.06518 -0.00060 0.00000 0.00067 0.00052 2.06570 A3 2.05985 -0.00419 0.00000 0.00997 0.00982 2.06967 A4 1.26464 0.03770 0.00000 0.12328 0.12328 1.38792 A5 2.07307 -0.00015 0.00000 0.03338 0.02725 2.10032 A6 2.05044 0.00073 0.00000 0.03399 0.02785 2.07829 A7 2.04144 -0.00032 0.00000 0.02518 0.01872 2.06017 D1 0.94248 0.04311 0.00000 0.00000 0.00000 0.94248 D2 -2.14448 0.02324 0.00000 0.03307 0.03293 -2.11155 D3 -0.15717 -0.00874 0.00000 0.12055 0.12149 -0.03568 D4 -2.78088 -0.00916 0.00000 -0.07376 -0.07457 -2.85545 D5 2.93272 0.01028 0.00000 0.08882 0.08963 3.02236 D6 0.30902 0.00985 0.00000 -0.10549 -0.10643 0.20259 Item Value Threshold Converged? Maximum Force 0.037698 0.000450 NO RMS Force 0.009326 0.000300 NO Maximum Displacement 0.220665 0.001800 NO RMS Displacement 0.068383 0.001200 NO Predicted change in Energy=-2.464472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.201662 0.577969 0.509070 2 6 0 0.034583 -0.086440 1.349401 3 8 0 1.007874 -0.671941 1.995036 4 8 0 1.445526 0.763926 2.084035 5 7 0 -1.207248 -0.233661 1.800783 6 1 0 -1.964159 0.286821 1.387042 7 1 0 -1.352426 -0.636674 2.714711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084210 0.000000 3 O 2.102463 1.306504 0.000000 4 O 2.015513 1.803766 1.503720 0.000000 5 N 2.076606 1.329497 2.266404 2.848267 0.000000 6 H 2.355076 2.033644 3.181488 3.512746 1.007471 7 H 2.958952 2.022528 2.467831 3.191860 1.009337 6 7 6 H 0.000000 7 H 1.729094 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5796164 6.3950480 5.6843980 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8337852257 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.015679 0.096785 0.022200 Rot= 0.999918 -0.009220 -0.002836 0.008464 Ang= -1.47 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) = -245.041269287 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0033 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 1 -0.000489062 -0.015909975 -0.013946006 2 6 0.001657015 0.023435305 0.016938991 3 8 0.006174240 -0.007656519 -0.014435337 4 8 -0.004586863 0.000925462 0.011457444 5 7 -0.003249886 -0.000211007 0.000229041 6 1 0.000059721 -0.000256279 -0.000516280 7 1 0.000434834 -0.000326986 0.000272147 ------------------------------------------------------------------- Cartesian Forces: Max 0.023435305 RMS 0.009145392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024043177 RMS 0.006896696 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.40D-03 DEPred=-2.46D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.7776D-01 7.4081D-01 Trust test= 9.74D-01 RLast= 2.47D-01 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37246 R2 0.03084 0.47232 R3 0.00907 0.01879 0.45806 R4 -0.00519 0.01367 -0.00016 0.26337 R5 -0.00458 -0.01437 -0.00676 -0.00339 0.48942 R6 -0.00208 -0.00963 0.01060 -0.00029 0.00781 A1 0.00788 0.01313 -0.00928 -0.00284 -0.01626 A2 0.00879 -0.04923 0.02370 0.00087 0.00403 A3 0.01081 0.04795 0.04506 0.00817 -0.00367 A4 0.02504 0.21867 0.04511 0.00854 -0.03597 A5 -0.00282 -0.00190 0.01782 0.00339 0.00704 A6 0.00735 -0.01180 0.01489 0.00297 0.00189 A7 0.00248 0.00128 -0.00074 -0.00233 -0.00687 D1 0.02475 -0.01769 -0.03272 0.09707 -0.06157 D2 0.01176 -0.03269 -0.01506 0.04436 -0.01070 D3 -0.00867 -0.00188 0.01401 -0.01373 0.02217 D4 -0.00512 0.01083 -0.00726 -0.00635 0.00559 D5 0.00494 0.00158 0.00455 0.00441 -0.00780 D6 0.00849 0.01428 -0.01672 0.01179 -0.02438 R6 A1 A2 A3 A4 R6 0.44368 A1 -0.00645 0.14290 A2 -0.00149 -0.04036 0.11797 A3 -0.00722 -0.06354 -0.07516 0.20856 A4 -0.02638 0.08034 -0.02807 -0.02532 0.41732 A5 -0.00207 -0.00130 0.00383 0.01936 -0.01576 A6 0.02106 0.00594 0.02457 -0.01776 -0.00486 A7 -0.02636 0.00998 -0.00076 0.01841 0.01578 D1 -0.02581 0.10410 0.01140 0.07209 0.12631 D2 -0.00292 0.03937 0.02305 0.01386 0.04558 D3 0.01595 -0.02035 -0.00967 -0.02099 -0.04301 D4 -0.00128 -0.01723 -0.00826 -0.01172 -0.00672 D5 -0.00142 0.01767 0.00726 0.00848 0.02101 D6 -0.01864 0.02078 0.00867 0.01775 0.05729 A5 A6 A7 D1 D2 A5 0.12995 A6 -0.02933 0.13273 A7 -0.04462 -0.01935 0.11381 D1 0.05179 0.07734 0.03589 0.57844 D2 0.01579 0.03404 -0.00127 0.23634 0.17896 D3 -0.00446 -0.01401 -0.01175 -0.11015 -0.02894 D4 -0.00356 -0.00853 0.00275 -0.08339 -0.02790 D5 0.00586 0.00345 -0.00231 0.08346 0.02583 D6 0.00676 0.00894 0.01219 0.11023 0.02688 D3 D4 D5 D6 D3 0.04750 D4 0.01798 0.04285 D5 -0.02872 -0.02313 0.04363 D6 -0.02974 -0.02677 0.02072 0.05219 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.01537 0.08810 0.12859 0.13544 Eigenvalues --- 0.16811 0.19648 0.26488 0.31998 0.36827 Eigenvalues --- 0.43597 0.47036 0.48662 0.706671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18964037D-04 EMin= 1.06786769D-02 Quartic linear search produced a step of 0.17146. Iteration 1 RMS(Cart)= 0.02949627 RMS(Int)= 0.00140899 Iteration 2 RMS(Cart)= 0.00084008 RMS(Int)= 0.00109286 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00109286 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000818 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04886 0.00098 -0.00074 0.00274 0.00200 2.05086 R2 2.46893 0.00273 -0.00707 0.00012 -0.00695 2.46199 R3 2.51239 0.00266 -0.00493 0.00029 -0.00464 2.50775 R4 2.84162 0.00023 0.00321 0.00135 0.00455 2.84617 R5 1.90384 0.00003 -0.00013 -0.00140 -0.00153 1.90232 R6 1.90737 0.00031 -0.00022 -0.00045 -0.00067 1.90670 A1 2.14461 -0.00126 -0.00211 -0.01461 -0.01678 2.12783 A2 2.06570 0.00102 0.00009 0.00731 0.00735 2.07305 A3 2.06967 0.00126 0.00168 0.00872 0.01035 2.08002 A4 1.38792 0.00541 0.02114 0.00928 0.03042 1.41834 A5 2.10032 0.00001 0.00467 0.00461 0.00657 2.10689 A6 2.07829 -0.00044 0.00477 0.00353 0.00559 2.08388 A7 2.06017 0.00052 0.00321 0.01228 0.01272 2.07289 D1 0.94248 0.02404 0.00000 0.00000 -0.00000 0.94248 D2 -2.11155 0.01012 0.00565 -0.01975 -0.01403 -2.12558 D3 -0.03568 -0.00623 0.02083 0.03485 0.05588 0.02021 D4 -2.85545 -0.00665 -0.01279 -0.03923 -0.05231 -2.90776 D5 3.02236 0.00694 0.01537 0.05257 0.06823 3.09059 D6 0.20259 0.00651 -0.01825 -0.02151 -0.03997 0.16262 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.088143 0.001800 NO RMS Displacement 0.029257 0.001200 NO Predicted change in Energy=-8.187662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.201129 0.577828 0.510957 2 6 0 0.026183 -0.075947 1.359352 3 8 0 1.003776 -0.661987 1.990405 4 8 0 1.492170 0.759814 2.081966 5 7 0 -1.212733 -0.214631 1.814208 6 1 0 -1.979796 0.263199 1.370740 7 1 0 -1.364916 -0.648276 2.712449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085266 0.000000 3 O 2.090490 1.302827 0.000000 4 O 2.041562 1.835698 1.506131 0.000000 5 N 2.079773 1.327042 2.268057 2.887514 0.000000 6 H 2.365301 2.034478 3.184596 3.578689 1.006663 7 H 2.966883 2.023262 2.476335 3.247024 1.008982 6 7 6 H 0.000000 7 H 1.734661 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1712361 6.2462384 5.5867286 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4154794866 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.008367 0.020431 0.008245 Rot= 0.999984 -0.000521 -0.003248 0.004620 Ang= -0.65 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) = -245.041411370 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0033 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 1 -0.001444184 -0.013714974 -0.011160949 2 6 0.003854660 0.020612329 0.013733909 3 8 0.004027145 -0.006660185 -0.011975386 4 8 -0.004624530 0.000644923 0.009274077 5 7 -0.001598079 -0.001059694 -0.000150056 6 1 -0.000314961 0.000344180 -0.000153349 7 1 0.000099949 -0.000166579 0.000431753 ------------------------------------------------------------------- Cartesian Forces: Max 0.020612329 RMS 0.007743080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020218110 RMS 0.005697771 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-8.19D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.2459D+00 3.5510D-01 Trust test= 1.74D+00 RLast= 1.18D-01 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37237 R2 0.02970 0.46689 R3 0.00544 0.00689 0.44634 R4 -0.00424 0.01593 -0.00172 0.26542 R5 -0.00596 -0.01803 -0.00792 -0.00493 0.49031 R6 -0.00329 -0.01313 0.00835 -0.00126 0.00810 A1 0.00658 0.01089 -0.00717 -0.00491 -0.01409 A2 0.00997 -0.04615 0.02483 0.00208 0.00331 A3 0.01272 0.05218 0.04456 0.01067 -0.00579 A4 0.02090 0.20241 0.01176 0.01471 -0.04515 A5 -0.00209 0.00033 0.01970 0.00381 0.00708 A6 0.00873 -0.00734 0.01902 0.00367 0.00219 A7 0.00335 0.00344 -0.00042 -0.00127 -0.00761 D1 0.03312 0.00327 -0.03562 0.11046 -0.07091 D2 0.01564 -0.02231 -0.01469 0.05026 -0.01432 D3 -0.00974 -0.00439 0.01512 -0.01567 0.02367 D4 -0.00493 0.01280 -0.00036 -0.00833 0.00817 D5 0.00497 -0.00014 -0.00370 0.00715 -0.01114 D6 0.00978 0.01705 -0.01918 0.01450 -0.02663 R6 A1 A2 A3 A4 R6 0.44350 A1 -0.00502 0.14665 A2 -0.00171 -0.04228 0.11858 A3 -0.00838 -0.06774 -0.07332 0.21300 A4 -0.03555 0.07740 -0.02068 -0.01669 0.37490 A5 -0.00178 -0.00196 0.00378 0.01977 -0.00982 A6 0.02181 0.00500 0.02425 -0.01738 0.00757 A7 -0.02670 0.00839 -0.00014 0.02003 0.02085 D1 -0.03083 0.08837 0.01882 0.08946 0.18044 D2 -0.00462 0.03303 0.02582 0.02070 0.07392 D3 0.01684 -0.01805 -0.01088 -0.02363 -0.04930 D4 0.00098 -0.01507 -0.01042 -0.01509 -0.00025 D5 -0.00425 0.01462 0.01004 0.01301 0.01489 D6 -0.02011 0.01759 0.01050 0.02155 0.06394 A5 A6 A7 D1 D2 A5 0.12968 A6 -0.02997 0.13128 A7 -0.04456 -0.01938 0.11439 D1 0.05344 0.07933 0.04270 0.66400 D2 0.01618 0.03431 0.00140 0.27238 0.19417 D3 -0.00482 -0.01455 -0.01281 -0.12303 -0.03444 D4 -0.00491 -0.01116 0.00115 -0.09981 -0.03567 D5 0.00751 0.00664 -0.00021 0.10546 0.03610 D6 0.00743 0.01002 0.01375 0.12867 0.03487 D3 D4 D5 D6 D3 0.04940 D4 0.02009 0.04260 D5 -0.03161 -0.02332 0.04452 D6 -0.03241 -0.02932 0.02429 0.05588 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.01136 0.08467 0.12842 0.14000 Eigenvalues --- 0.16883 0.19345 0.26702 0.31558 0.36845 Eigenvalues --- 0.43613 0.46233 0.48196 0.671341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58777795D-05 EMin= 1.08551945D-02 Quartic linear search produced a step of 0.17102. Iteration 1 RMS(Cart)= 0.00817668 RMS(Int)= 0.00012756 Iteration 2 RMS(Cart)= 0.00004252 RMS(Int)= 0.00011818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011818 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05086 0.00023 0.00034 0.00006 0.00040 2.05126 R2 2.46199 0.00095 -0.00119 0.00001 -0.00118 2.46081 R3 2.50775 0.00183 -0.00079 0.00435 0.00355 2.51130 R4 2.84617 -0.00033 0.00078 -0.00096 -0.00019 2.84599 R5 1.90232 0.00047 -0.00026 0.00205 0.00179 1.90411 R6 1.90670 0.00044 -0.00011 0.00179 0.00167 1.90837 A1 2.12783 0.00015 -0.00287 0.00293 0.00004 2.12787 A2 2.07305 0.00059 0.00126 0.00017 0.00141 2.07446 A3 2.08002 -0.00004 0.00177 -0.00255 -0.00080 2.07922 A4 1.41834 0.00197 0.00520 0.00288 0.00808 1.42642 A5 2.10689 0.00004 0.00112 0.00078 0.00161 2.10850 A6 2.08388 -0.00020 0.00096 -0.00212 -0.00145 2.08243 A7 2.07289 0.00012 0.00218 -0.00071 0.00117 2.07405 D1 0.94248 0.02022 -0.00000 0.00000 0.00000 0.94248 D2 -2.12558 0.00891 -0.00240 -0.00883 -0.01121 -2.13679 D3 0.02021 -0.00559 0.00956 -0.01891 -0.00934 0.01087 D4 -2.90776 -0.00541 -0.00895 -0.00780 -0.01678 -2.92454 D5 3.09059 0.00534 0.01167 -0.01023 0.00147 3.09206 D6 0.16262 0.00552 -0.00684 0.00088 -0.00597 0.15665 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.026170 0.001800 NO RMS Displacement 0.008164 0.001200 NO Predicted change in Energy=-2.126601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.200861 0.575768 0.508300 2 6 0 0.025470 -0.071745 1.361663 3 8 0 1.001844 -0.657242 1.993818 4 8 0 1.506018 0.759230 2.080691 5 7 0 -1.215768 -0.213738 1.814651 6 1 0 -1.984824 0.262278 1.370534 7 1 0 -1.367790 -0.654551 2.710422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085479 0.000000 3 O 2.090133 1.302204 0.000000 4 O 2.051709 1.843786 1.506032 0.000000 5 N 2.082478 1.328921 2.268613 2.902683 0.000000 6 H 2.370431 2.037874 3.186564 3.596841 1.007610 7 H 2.970470 2.024842 2.475620 3.264064 1.009868 6 7 6 H 0.000000 7 H 1.736838 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.3872538 6.1956710 5.5523286 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2475688794 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.002538 -0.001516 0.001807 Rot= 0.999999 0.000832 -0.000175 0.000904 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.041436293 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0033 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 1 -0.001396736 -0.013092409 -0.010181205 2 6 0.002382238 0.018907140 0.013922812 3 8 0.003410638 -0.006424353 -0.012021714 4 8 -0.004780172 0.000910071 0.008795064 5 7 -0.000120727 -0.000545064 -0.000456810 6 1 0.000356407 -0.000101242 0.000141386 7 1 0.000148351 0.000345857 -0.000199535 ------------------------------------------------------------------- Cartesian Forces: Max 0.018907140 RMS 0.007346316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019352734 RMS 0.005416158 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.49D-05 DEPred=-2.13D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.2459D+00 7.5088D-02 Trust test= 1.17D+00 RLast= 2.50D-02 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37378 R2 0.03397 0.48043 R3 0.01445 0.04088 0.51785 R4 -0.00246 0.02118 0.01119 0.26225 R5 -0.00195 -0.00190 0.02498 -0.00161 0.50406 R6 0.00058 0.00204 0.03939 0.00195 0.02105 A1 0.00372 0.00141 -0.01715 -0.00493 -0.01474 A2 0.01218 -0.03993 0.03804 0.00226 0.00783 A3 0.01231 0.04772 0.03295 0.01065 -0.01133 A4 0.01981 0.19385 0.02910 0.01874 -0.02797 A5 -0.00141 0.00177 0.02424 0.00352 0.00876 A6 0.00872 -0.00875 0.01828 0.00118 0.00096 A7 0.00300 0.00033 -0.00452 -0.00103 -0.00873 D1 0.04392 0.02732 0.03943 0.10073 -0.04523 D2 0.02265 -0.00134 0.03486 0.04063 -0.00071 D3 -0.01154 -0.00781 0.00098 -0.01639 0.01693 D4 -0.00852 0.00121 -0.02679 -0.01029 -0.00269 D5 0.00732 0.00632 0.01315 0.00849 -0.00389 D6 0.01035 0.01534 -0.01461 0.01458 -0.02351 R6 A1 A2 A3 A4 R6 0.45573 A1 -0.00626 0.14523 A2 0.00276 -0.04535 0.12101 A3 -0.01326 -0.07122 -0.07277 0.21833 A4 -0.02072 0.05627 -0.02039 -0.02692 0.29532 A5 -0.00016 -0.00379 0.00445 0.02000 -0.01330 A6 0.02067 0.00438 0.02337 -0.01603 0.00273 A7 -0.02772 0.00483 0.00008 0.02163 0.00822 D1 -0.00620 0.06529 0.02610 0.09187 0.13905 D2 0.00856 0.03176 0.02798 0.02053 0.08912 D3 0.01053 -0.01054 -0.01324 -0.02303 -0.03209 D4 -0.00935 -0.01024 -0.01456 -0.01275 -0.00157 D5 0.00265 0.00915 0.01296 0.01208 0.00835 D6 -0.01723 0.00945 0.01163 0.02236 0.03887 A5 A6 A7 D1 D2 A5 0.12970 A6 -0.03058 0.13016 A7 -0.04479 -0.01920 0.11397 D1 0.05240 0.06687 0.03932 0.62373 D2 0.01583 0.02606 0.00234 0.24812 0.16590 D3 -0.00479 -0.01289 -0.01082 -0.12114 -0.03865 D4 -0.00597 -0.00956 0.00230 -0.11456 -0.04474 D5 0.00802 0.00538 -0.00141 0.11236 0.04237 D6 0.00683 0.00871 0.01171 0.11894 0.03628 D3 D4 D5 D6 D3 0.04809 D4 0.02376 0.05095 D5 -0.03280 -0.02855 0.04744 D6 -0.02863 -0.02986 0.02319 0.05046 ITU= 1 1 1 0 Eigenvalues --- 0.01110 0.01272 0.05619 0.12871 0.13061 Eigenvalues --- 0.16945 0.18549 0.26087 0.31057 0.36840 Eigenvalues --- 0.43566 0.47736 0.56565 0.641481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.36228682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15902 -0.15902 Iteration 1 RMS(Cart)= 0.00546311 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 -0.00003 0.00006 -0.00007 -0.00000 2.05126 R2 2.46081 -0.00011 -0.00019 -0.00286 -0.00304 2.45776 R3 2.51130 -0.00050 0.00056 -0.00108 -0.00051 2.51078 R4 2.84599 -0.00024 -0.00003 -0.00050 -0.00053 2.84546 R5 1.90411 -0.00038 0.00028 -0.00025 0.00003 1.90414 R6 1.90837 -0.00035 0.00027 -0.00028 -0.00002 1.90836 A1 2.12787 -0.00007 0.00001 -0.00036 -0.00037 2.12750 A2 2.07446 0.00035 0.00022 -0.00058 -0.00037 2.07408 A3 2.07922 0.00027 -0.00013 0.00129 0.00115 2.08037 A4 1.42642 0.00070 0.00129 0.00451 0.00580 1.43222 A5 2.10850 -0.00008 0.00026 -0.00024 0.00002 2.10852 A6 2.08243 -0.00006 -0.00023 0.00049 0.00026 2.08269 A7 2.07405 0.00010 0.00019 -0.00050 -0.00032 2.07374 D1 0.94248 0.01935 0.00000 0.00000 0.00000 0.94248 D2 -2.13679 0.00894 -0.00178 -0.00657 -0.00836 -2.14515 D3 0.01087 -0.00509 -0.00148 0.00143 -0.00005 0.01082 D4 -2.92454 -0.00484 -0.00267 0.00287 0.00021 -2.92434 D5 3.09206 0.00499 0.00023 0.00782 0.00806 3.10011 D6 0.15665 0.00524 -0.00095 0.00926 0.00831 0.16496 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.017241 0.001800 NO RMS Displacement 0.005459 0.001200 NO Predicted change in Energy=-6.562792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198958 0.577176 0.509374 2 6 0 0.024522 -0.068887 1.364030 3 8 0 1.000430 -0.655218 1.992808 4 8 0 1.515142 0.757101 2.080689 5 7 0 -1.216921 -0.214417 1.814529 6 1 0 -1.986810 0.257553 1.367509 7 1 0 -1.369509 -0.653307 2.711138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085477 0.000000 3 O 2.088475 1.300593 0.000000 4 O 2.057607 1.848731 1.505754 0.000000 5 N 2.082009 1.328650 2.267760 2.911848 0.000000 6 H 2.369838 2.037654 3.185554 3.608579 1.007627 7 H 2.970175 2.024740 2.476411 3.272298 1.009859 6 7 6 H 0.000000 7 H 1.736682 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5738898 6.1670194 5.5342044 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2044360417 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000250 0.003993 0.000626 Rot= 1.000000 -0.000410 -0.000338 0.000614 Ang= -0.09 deg. 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) = -245.041443971 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0033 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 1 -0.001300306 -0.012618737 -0.009793694 2 6 0.001993642 0.018165515 0.012865530 3 8 0.003608993 -0.006694443 -0.011362248 4 8 -0.004643164 0.001264900 0.008546230 5 7 -0.000165091 -0.000299586 -0.000213637 6 1 0.000374195 -0.000014678 0.000177366 7 1 0.000131731 0.000197029 -0.000219547 ------------------------------------------------------------------- Cartesian Forces: Max 0.018165515 RMS 0.007036974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018702203 RMS 0.005230170 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.68D-06 DEPred=-6.56D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.2459D+00 4.7349D-02 Trust test= 1.17D+00 RLast= 1.58D-02 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37406 R2 0.03297 0.48228 R3 0.01659 0.03476 0.54030 R4 -0.00373 0.02569 -0.00341 0.26519 R5 -0.00087 -0.00464 0.03457 -0.01191 0.50615 R6 0.00144 0.00004 0.04668 -0.00654 0.02220 A1 0.00304 -0.00090 -0.01611 -0.00423 -0.01195 A2 0.01292 -0.03981 0.04064 -0.00102 0.00739 A3 0.01317 0.04861 0.03389 0.01216 -0.01077 A4 0.01753 0.16485 0.04318 0.00668 -0.00910 A5 -0.00091 0.00111 0.02687 0.00092 0.00931 A6 0.00877 -0.00789 0.01633 0.00060 -0.00114 A7 0.00305 0.00094 -0.00485 0.00168 -0.00795 D1 0.04562 -0.00445 0.07333 0.06940 -0.02465 D2 0.02234 -0.01042 0.03485 0.02396 -0.00530 D3 -0.01214 0.00134 -0.01353 -0.01101 0.00589 D4 -0.00928 0.01087 -0.04052 -0.00034 -0.01110 D5 0.00837 -0.00717 0.03103 -0.00379 0.00802 D6 0.01122 0.00235 0.00404 0.00688 -0.00897 R6 A1 A2 A3 A4 R6 0.45622 A1 -0.00405 0.14722 A2 0.00231 -0.04582 0.12111 A3 -0.01254 -0.07379 -0.07120 0.22005 A4 -0.00647 0.05842 -0.01581 -0.02457 0.24580 A5 0.00019 -0.00364 0.00451 0.02066 -0.00764 A6 0.01891 0.00455 0.02253 -0.01538 0.00483 A7 -0.02684 0.00300 0.00096 0.02184 0.00156 D1 0.00915 0.05993 0.03319 0.10472 0.07699 D2 0.00360 0.03388 0.02553 0.02769 0.07023 D3 0.00158 -0.00755 -0.01718 -0.02450 -0.01075 D4 -0.01576 -0.00957 -0.01734 -0.01529 0.00857 D5 0.01179 0.00851 0.01687 0.01514 0.00032 D6 -0.00554 0.00648 0.01671 0.02435 0.01964 A5 A6 A7 D1 D2 A5 0.12989 A6 -0.03117 0.12960 A7 -0.04458 -0.01857 0.11352 D1 0.05898 0.06414 0.03627 0.56711 D2 0.01528 0.02258 0.00533 0.20475 0.12457 D3 -0.00768 -0.01330 -0.00799 -0.11230 -0.03779 D4 -0.00859 -0.00907 0.00360 -0.11355 -0.03858 D5 0.01179 0.00515 -0.00366 0.11690 0.03881 D6 0.01087 0.00937 0.00793 0.11565 0.03802 D3 D4 D5 D6 D3 0.04374 D4 0.02503 0.05452 D5 -0.03456 -0.03444 0.05708 D6 -0.02476 -0.03347 0.02869 0.04849 ITU= 1 1 1 1 0 Eigenvalues --- 0.01185 0.01293 0.04219 0.12342 0.12891 Eigenvalues --- 0.16923 0.18738 0.26101 0.31135 0.36845 Eigenvalues --- 0.43551 0.47746 0.56800 0.625231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.79683374D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99020 0.29293 -0.28313 Iteration 1 RMS(Cart)= 0.00155905 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 -0.00001 0.00011 -0.00020 -0.00009 2.05116 R2 2.45776 0.00031 -0.00030 0.00026 -0.00004 2.45772 R3 2.51078 -0.00039 0.00101 -0.00117 -0.00016 2.51062 R4 2.84546 0.00010 -0.00005 -0.00002 -0.00007 2.84540 R5 1.90414 -0.00037 0.00051 -0.00075 -0.00025 1.90389 R6 1.90836 -0.00030 0.00047 -0.00063 -0.00016 1.90820 A1 2.12750 -0.00014 0.00001 0.00014 0.00014 2.12764 A2 2.07408 0.00038 0.00040 -0.00029 0.00010 2.07419 A3 2.08037 0.00020 -0.00024 0.00016 -0.00009 2.08028 A4 1.43222 0.00026 0.00223 -0.00119 0.00104 1.43326 A5 2.10852 -0.00011 0.00046 -0.00096 -0.00052 2.10800 A6 2.08269 -0.00005 -0.00041 -0.00024 -0.00067 2.08202 A7 2.07374 0.00011 0.00033 -0.00069 -0.00037 2.07337 D1 0.94248 0.01870 0.00000 0.00000 0.00000 0.94248 D2 -2.14515 0.00894 -0.00309 -0.00030 -0.00340 -2.14855 D3 0.01082 -0.00485 -0.00264 -0.00557 -0.00821 0.00261 D4 -2.92434 -0.00464 -0.00475 0.00511 0.00036 -2.92398 D5 3.10011 0.00460 0.00034 -0.00525 -0.00491 3.09520 D6 0.16496 0.00480 -0.00177 0.00543 0.00366 0.16861 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000191 0.000300 YES Maximum Displacement 0.003404 0.001800 NO RMS Displacement 0.001559 0.001200 NO Predicted change in Energy=-2.003068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198471 0.576556 0.509056 2 6 0 0.024224 -0.068426 1.364505 3 8 0 1.000099 -0.654356 1.993660 4 8 0 1.516601 0.757337 2.080481 5 7 0 -1.217460 -0.216218 1.813352 6 1 0 -1.986492 0.258819 1.368406 7 1 0 -1.369632 -0.653711 2.710619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085430 0.000000 3 O 2.088492 1.300569 0.000000 4 O 2.059011 1.849783 1.505719 0.000000 5 N 2.081955 1.328565 2.267607 2.914491 0.000000 6 H 2.369283 2.037175 3.185052 3.609326 1.007496 7 H 2.969745 2.024207 2.475814 3.273908 1.009774 6 7 6 H 0.000000 7 H 1.736307 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6186710 6.1602957 5.5291229 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1904407202 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.001086 -0.001393 -0.000165 Rot= 1.000000 0.000180 0.000133 -0.000107 Ang= 0.03 deg. 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) = -245.041446260 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0033 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 1 -0.001245002 -0.012498612 -0.009680724 2 6 0.002153875 0.017806777 0.012708644 3 8 0.003508533 -0.006634546 -0.011424181 4 8 -0.004671562 0.001329572 0.008528883 5 7 -0.000072947 -0.000144555 -0.000084408 6 1 0.000238676 -0.000010563 0.000081897 7 1 0.000088427 0.000151926 -0.000130112 ------------------------------------------------------------------- Cartesian Forces: Max 0.017806777 RMS 0.006962583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018625912 RMS 0.005206897 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.29D-06 DEPred=-2.00D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.2459D+00 3.2677D-02 Trust test= 1.14D+00 RLast= 1.09D-02 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37394 R2 0.03253 0.49227 R3 0.01453 0.03450 0.51985 R4 -0.00293 0.02798 -0.00527 0.27513 R5 -0.00172 -0.00496 0.01966 -0.01105 0.49464 R6 0.00068 0.00148 0.03326 -0.00581 0.01146 A1 0.00269 0.00480 -0.01659 -0.00600 -0.01447 A2 0.01249 -0.04154 0.03748 -0.00317 0.00529 A3 0.01369 0.04147 0.03759 0.01227 -0.00575 A4 0.01542 0.17944 0.02885 0.01384 -0.01720 A5 -0.00106 0.00236 0.02321 -0.00034 0.00548 A6 0.00904 -0.00791 0.01540 0.00179 -0.00193 A7 0.00329 -0.00220 0.00026 0.00195 -0.00257 D1 0.04337 0.00178 0.05745 0.06601 -0.03641 D2 0.02174 -0.00574 0.01778 0.03166 -0.01696 D3 -0.01095 0.00096 -0.01700 -0.00344 0.00374 D4 -0.00780 0.00618 -0.03286 0.00550 -0.00356 D5 0.00692 -0.00607 0.02293 -0.00908 0.00138 D6 0.01008 -0.00086 0.00708 -0.00014 -0.00592 R6 A1 A2 A3 A4 R6 0.44648 A1 -0.00554 0.14964 A2 0.00045 -0.04669 0.12059 A3 -0.00874 -0.07705 -0.07008 0.22284 A4 -0.01102 0.06529 -0.02489 -0.03581 0.25345 A5 -0.00307 -0.00419 0.00430 0.02198 -0.00948 A6 0.01811 0.00308 0.02220 -0.01419 0.00356 A7 -0.02220 0.00243 0.00126 0.02088 -0.00257 D1 0.00043 0.06212 0.02685 0.10141 0.05733 D2 -0.00652 0.03162 0.02014 0.03017 0.06570 D3 -0.00115 -0.01164 -0.01695 -0.01931 -0.00366 D4 -0.01006 -0.01334 -0.01609 -0.01311 0.01156 D5 0.00645 0.01048 0.01541 0.01459 -0.00914 D6 -0.00246 0.00877 0.01627 0.02079 0.00608 A5 A6 A7 D1 D2 A5 0.12904 A6 -0.03182 0.12947 A7 -0.04317 -0.01790 0.11123 D1 0.05712 0.06180 0.03555 0.53732 D2 0.01074 0.02199 0.00932 0.18325 0.11481 D3 -0.00991 -0.01233 -0.00412 -0.10996 -0.03264 D4 -0.00828 -0.00758 0.00322 -0.10932 -0.02717 D5 0.01131 0.00401 -0.00313 0.10775 0.02679 D6 0.01294 0.00876 0.00422 0.10839 0.03227 D3 D4 D5 D6 D3 0.04599 D4 0.03098 0.05714 D5 -0.03773 -0.03442 0.05530 D6 -0.02423 -0.03678 0.03009 0.04605 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00812 0.01445 0.04501 0.12202 0.12972 Eigenvalues --- 0.16849 0.18865 0.27253 0.31710 0.36935 Eigenvalues --- 0.43509 0.47853 0.54648 0.625001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.64220022D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51584 -1.40835 -0.50052 0.39302 Iteration 1 RMS(Cart)= 0.00246895 RMS(Int)= 0.00002925 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002573 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05116 0.00000 -0.00029 0.00022 -0.00008 2.05109 R2 2.45772 0.00012 0.00007 0.00008 0.00015 2.45787 R3 2.51062 -0.00028 -0.00170 0.00148 -0.00022 2.51041 R4 2.84540 0.00014 -0.00009 0.00058 0.00049 2.84589 R5 1.90389 -0.00022 -0.00107 0.00068 -0.00039 1.90350 R6 1.90820 -0.00019 -0.00090 0.00062 -0.00028 1.90792 A1 2.12764 -0.00020 0.00015 -0.00042 -0.00025 2.12738 A2 2.07419 0.00037 -0.00044 0.00042 0.00000 2.07419 A3 2.08028 0.00023 0.00031 -0.00003 0.00029 2.08057 A4 1.43326 0.00012 -0.00098 0.00104 0.00007 1.43333 A5 2.10800 -0.00009 -0.00142 -0.00020 -0.00168 2.10632 A6 2.08202 -0.00002 -0.00042 -0.00051 -0.00099 2.08103 A7 2.07337 0.00009 -0.00105 0.00056 -0.00055 2.07282 D1 0.94248 0.01863 0.00000 0.00000 0.00000 0.94248 D2 -2.14855 0.00904 -0.00165 0.00083 -0.00083 -2.14938 D3 0.00261 -0.00471 -0.00878 0.00020 -0.00856 -0.00595 D4 -2.92398 -0.00456 0.00716 0.00093 0.00809 -2.91589 D5 3.09520 0.00457 -0.00716 -0.00061 -0.00776 3.08744 D6 0.16861 0.00472 0.00878 0.00012 0.00889 0.17750 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.006470 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy=-8.802418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198001 0.576559 0.509285 2 6 0 0.023968 -0.069310 1.364055 3 8 0 1.000398 -0.654545 1.993161 4 8 0 1.515198 0.757956 2.081470 5 7 0 -1.217842 -0.219643 1.811370 6 1 0 -1.985055 0.260686 1.369444 7 1 0 -1.368857 -0.651703 2.711293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085388 0.000000 3 O 2.088385 1.300650 0.000000 4 O 2.059049 1.850087 1.505980 0.000000 5 N 2.081820 1.328451 2.267769 2.915160 0.000000 6 H 2.367569 2.035951 3.184274 3.606388 1.007289 7 H 2.968588 2.023411 2.475700 3.271329 1.009625 6 7 6 H 0.000000 7 H 1.735717 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6118140 6.1598927 5.5285985 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1870826445 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.001030 0.000069 -0.000861 Rot= 1.000000 -0.000269 0.000255 -0.000475 Ang= -0.07 deg. 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) = -245.041447676 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0033 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 1 -0.001213203 -0.012491926 -0.009728377 2 6 0.002466833 0.017780635 0.012652508 3 8 0.003478408 -0.006515482 -0.011427535 4 8 -0.004773064 0.001205862 0.008498821 5 7 0.000030738 0.000008498 0.000031345 6 1 0.000000912 0.000019315 -0.000009735 7 1 0.000009374 -0.000006902 -0.000017027 ------------------------------------------------------------------- Cartesian Forces: Max 0.017780635 RMS 0.006955957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018637779 RMS 0.005209087 Search for a local minimum. Step number 7 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.42D-06 DEPred=-8.80D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.2459D+00 5.0517D-02 Trust test= 1.61D+00 RLast= 1.68D-02 DXMaxT set to 7.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37486 R2 0.03138 0.48979 R3 0.01830 0.04515 0.49966 R4 -0.00236 0.02646 0.01472 0.26849 R5 0.00202 0.00090 0.00731 0.00036 0.48893 R6 0.00354 0.00778 0.02071 0.00480 0.00430 A1 0.00194 0.00432 -0.02194 -0.00501 -0.01828 A2 0.01283 -0.04214 0.03523 -0.00154 0.00502 A3 0.01360 0.03848 0.04668 0.00800 0.00058 A4 0.01413 0.17359 0.05285 0.01176 -0.00546 A5 -0.00017 0.00437 0.01668 0.00333 0.00166 A6 0.00972 -0.00793 0.01717 0.00117 -0.00056 A7 0.00279 -0.00569 0.01048 -0.00258 0.00428 D1 0.04296 0.00166 0.05719 0.07248 -0.03921 D2 0.02346 -0.00623 0.02621 0.03199 -0.01137 D3 -0.00818 0.00366 -0.01243 -0.00403 0.00750 D4 -0.00724 0.00479 -0.01872 -0.00205 0.00515 D5 0.00634 -0.00428 0.01056 -0.00210 -0.00711 D6 0.00727 -0.00314 0.00427 -0.00012 -0.00946 R6 A1 A2 A3 A4 R6 0.43871 A1 -0.00900 0.14872 A2 -0.00012 -0.04719 0.12019 A3 -0.00279 -0.07606 -0.06938 0.22065 A4 0.00041 0.06325 -0.02439 -0.03892 0.25449 A5 -0.00694 -0.00586 0.00410 0.02475 -0.00730 A6 0.01903 0.00259 0.02274 -0.01392 0.00300 A7 -0.01578 0.00360 0.00177 0.01776 -0.00647 D1 -0.00175 0.05909 0.02587 0.10489 0.06701 D2 -0.00241 0.03049 0.02118 0.03040 0.06869 D3 0.00123 -0.01267 -0.01518 -0.01844 -0.00316 D4 -0.00218 -0.01152 -0.01429 -0.01691 0.00825 D5 -0.00105 0.00904 0.01388 0.01840 -0.00234 D6 -0.00446 0.01018 0.01477 0.01992 0.00906 A5 A6 A7 D1 D2 A5 0.12741 A6 -0.03156 0.12943 A7 -0.04060 -0.01789 0.10772 D1 0.05494 0.06203 0.03845 0.54201 D2 0.01136 0.02227 0.00952 0.18574 0.11715 D3 -0.00912 -0.01219 -0.00356 -0.10965 -0.03132 D4 -0.00505 -0.00825 -0.00072 -0.10436 -0.02752 D5 0.00823 0.00448 0.00081 0.10644 0.02760 D6 0.01229 0.00841 0.00365 0.11173 0.03140 D3 D4 D5 D6 D3 0.04687 D4 0.02921 0.04939 D5 -0.03748 -0.02797 0.05059 D6 -0.02663 -0.03630 0.03160 0.05044 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00736 0.01438 0.04871 0.12005 0.12935 Eigenvalues --- 0.16315 0.18928 0.26686 0.31439 0.37025 Eigenvalues --- 0.43411 0.47619 0.50019 0.634161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.95897814D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.97719 0.08161 -0.14469 0.08590 0.00000 Iteration 1 RMS(Cart)= 0.00045671 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05109 0.00003 -0.00000 0.00009 0.00008 2.05117 R2 2.45787 0.00000 0.00026 -0.00012 0.00013 2.45800 R3 2.51041 -0.00004 0.00004 -0.00013 -0.00009 2.51032 R4 2.84589 -0.00000 0.00003 -0.00010 -0.00007 2.84582 R5 1.90350 0.00001 -0.00001 0.00002 0.00002 1.90352 R6 1.90792 -0.00001 -0.00000 -0.00003 -0.00003 1.90788 A1 2.12738 -0.00017 0.00005 -0.00023 -0.00018 2.12721 A2 2.07419 0.00041 0.00004 0.00009 0.00013 2.07432 A3 2.08057 0.00016 -0.00011 0.00013 0.00002 2.08059 A4 1.43333 -0.00004 -0.00044 0.00013 -0.00031 1.43302 A5 2.10632 -0.00001 0.00001 -0.00008 -0.00007 2.10625 A6 2.08103 -0.00000 -0.00004 -0.00001 -0.00005 2.08098 A7 2.07282 0.00001 0.00002 0.00008 0.00010 2.07292 D1 0.94248 0.01864 -0.00000 0.00000 -0.00000 0.94248 D2 -2.14938 0.00905 0.00054 0.00010 0.00063 -2.14875 D3 -0.00595 -0.00465 -0.00028 0.00002 -0.00026 -0.00620 D4 -2.91589 -0.00465 -0.00018 0.00002 -0.00015 -2.91604 D5 3.08744 0.00463 -0.00080 -0.00007 -0.00087 3.08657 D6 0.17750 0.00463 -0.00070 -0.00006 -0.00077 0.17673 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001300 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-3.288656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3007 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3285 -DE/DX = 0.0 ! ! R4 R(3,4) 1.506 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0073 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8901 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 118.8422 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 119.2077 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 82.1235 -DE/DX = 0.0 ! ! A5 A(2,5,6) 120.6835 -DE/DX = 0.0 ! ! A6 A(2,5,7) 119.2342 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.7636 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.0001 -DE/DX = 0.0186 ! ! D2 D(5,2,3,4) -123.1504 -DE/DX = 0.0091 ! ! D3 D(1,2,5,6) -0.3408 -DE/DX = -0.0046 ! ! D4 D(1,2,5,7) -167.0679 -DE/DX = -0.0046 ! ! D5 D(3,2,5,6) 176.8972 -DE/DX = 0.0046 ! ! D6 D(3,2,5,7) 10.1701 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03484395 RMS(Int)= 0.02061120 Iteration 2 RMS(Cart)= 0.00135260 RMS(Int)= 0.02056738 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.02056737 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.02056737 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.02056737 Iteration 1 RMS(Cart)= 0.01121711 RMS(Int)= 0.00668408 Iteration 2 RMS(Cart)= 0.00363623 RMS(Int)= 0.00737888 Iteration 3 RMS(Cart)= 0.00117913 RMS(Int)= 0.00786404 Iteration 4 RMS(Cart)= 0.00038242 RMS(Int)= 0.00804286 Iteration 5 RMS(Cart)= 0.00012404 RMS(Int)= 0.00810291 Iteration 6 RMS(Cart)= 0.00004023 RMS(Int)= 0.00812260 Iteration 7 RMS(Cart)= 0.00001305 RMS(Int)= 0.00812900 Iteration 8 RMS(Cart)= 0.00000423 RMS(Int)= 0.00813108 Iteration 9 RMS(Cart)= 0.00000137 RMS(Int)= 0.00813176 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00813198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207469 0.607064 0.555991 2 6 0 0.021787 -0.079336 1.376172 3 8 0 0.990169 -0.642972 2.036860 4 8 0 1.548095 0.755762 2.004789 5 7 0 -1.226112 -0.229158 1.806263 6 1 0 -1.985307 0.261523 1.361842 7 1 0 -1.390289 -0.672883 2.698162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085504 0.000000 3 O 2.090020 1.300752 0.000000 4 O 1.979496 1.849909 1.506242 0.000000 5 N 2.077884 1.328412 2.266345 2.950543 0.000000 6 H 2.361580 2.035883 3.182329 3.625270 1.007301 7 H 2.963105 2.023342 2.470788 3.340044 1.009618 6 7 6 H 0.000000 7 H 1.735774 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 25.5296109 6.1032619 5.4350260 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1263018517 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.006153 -0.159817 -0.009015 Rot= 0.999721 0.023376 -0.001724 0.002814 Ang= 2.71 deg. 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) = -245.036326744 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0032 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 1 -0.001132743 -0.016049939 -0.013129748 2 6 -0.004369981 0.014793174 0.013002717 3 8 0.001641460 -0.002863300 -0.018162398 4 8 0.004307119 0.004540904 0.016786896 5 7 0.000184488 -0.000094054 0.001660322 6 1 -0.000076022 -0.000696643 -0.000539551 7 1 -0.000554321 0.000369857 0.000381762 ------------------------------------------------------------------- Cartesian Forces: Max 0.018162398 RMS 0.008463331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030217662 RMS 0.010010124 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37486 R2 0.03138 0.48979 R3 0.01830 0.04515 0.49966 R4 -0.00236 0.02646 0.01472 0.26849 R5 0.00202 0.00090 0.00731 0.00036 0.48893 R6 0.00354 0.00778 0.02071 0.00480 0.00430 A1 0.00194 0.00432 -0.02194 -0.00501 -0.01828 A2 0.01283 -0.04214 0.03523 -0.00154 0.00502 A3 0.01360 0.03848 0.04668 0.00800 0.00058 A4 0.01413 0.17359 0.05285 0.01176 -0.00546 A5 -0.00017 0.00437 0.01668 0.00333 0.00166 A6 0.00972 -0.00793 0.01717 0.00117 -0.00056 A7 0.00279 -0.00569 0.01048 -0.00258 0.00428 D1 0.04296 0.00166 0.05719 0.07248 -0.03921 D2 0.02346 -0.00623 0.02621 0.03199 -0.01137 D3 -0.00818 0.00366 -0.01243 -0.00403 0.00750 D4 -0.00724 0.00479 -0.01872 -0.00205 0.00515 D5 0.00634 -0.00428 0.01056 -0.00210 -0.00711 D6 0.00727 -0.00314 0.00427 -0.00012 -0.00946 R6 A1 A2 A3 A4 R6 0.43871 A1 -0.00900 0.14872 A2 -0.00012 -0.04719 0.12019 A3 -0.00279 -0.07606 -0.06938 0.22065 A4 0.00041 0.06325 -0.02439 -0.03892 0.25449 A5 -0.00694 -0.00586 0.00410 0.02475 -0.00730 A6 0.01903 0.00259 0.02274 -0.01392 0.00300 A7 -0.01578 0.00360 0.00177 0.01776 -0.00647 D1 -0.00175 0.05909 0.02587 0.10489 0.06701 D2 -0.00241 0.03049 0.02118 0.03040 0.06869 D3 0.00123 -0.01267 -0.01518 -0.01844 -0.00316 D4 -0.00218 -0.01152 -0.01429 -0.01691 0.00825 D5 -0.00105 0.00904 0.01388 0.01840 -0.00234 D6 -0.00446 0.01018 0.01477 0.01992 0.00906 A5 A6 A7 D1 D2 A5 0.12741 A6 -0.03156 0.12943 A7 -0.04060 -0.01789 0.10772 D1 0.05494 0.06203 0.03845 0.54201 D2 0.01136 0.02227 0.00952 0.18574 0.11715 D3 -0.00912 -0.01219 -0.00356 -0.10965 -0.03132 D4 -0.00505 -0.00825 -0.00072 -0.10436 -0.02752 D5 0.00823 0.00448 0.00081 0.10644 0.02760 D6 0.01229 0.00841 0.00365 0.11173 0.03140 D3 D4 D5 D6 D3 0.04687 D4 0.02921 0.04939 D5 -0.03748 -0.02797 0.05059 D6 -0.02663 -0.03630 0.03160 0.05044 ITU= 0 Eigenvalues --- 0.00735 0.01437 0.04823 0.11959 0.12915 Eigenvalues --- 0.16315 0.19045 0.26687 0.31481 0.37015 Eigenvalues --- 0.43406 0.47586 0.50017 0.634321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.32810646D-03 EMin= 7.35117915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11899072 RMS(Int)= 0.01295812 Iteration 2 RMS(Cart)= 0.01434089 RMS(Int)= 0.00193606 Iteration 3 RMS(Cart)= 0.00025612 RMS(Int)= 0.00192900 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00192900 Iteration 1 RMS(Cart)= 0.00028621 RMS(Int)= 0.00017721 Iteration 2 RMS(Cart)= 0.00009586 RMS(Int)= 0.00019595 Iteration 3 RMS(Cart)= 0.00003210 RMS(Int)= 0.00020945 Iteration 4 RMS(Cart)= 0.00001075 RMS(Int)= 0.00021459 Iteration 5 RMS(Cart)= 0.00000360 RMS(Int)= 0.00021638 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00021698 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05131 -0.00042 0.00000 -0.00144 -0.00144 2.04986 R2 2.45807 0.00300 0.00000 -0.06834 -0.06834 2.38973 R3 2.51033 0.00095 0.00000 -0.02503 -0.02503 2.48530 R4 2.84639 0.00545 0.00000 0.02782 0.02782 2.87421 R5 1.90352 -0.00004 0.00000 -0.00007 -0.00007 1.90346 R6 1.90790 0.00026 0.00000 0.00040 0.00040 1.90830 A1 2.12990 0.00151 0.00000 -0.04962 -0.05082 2.07908 A2 2.06762 0.00130 0.00000 0.02563 0.02452 2.09214 A3 2.07835 -0.00140 0.00000 0.03403 0.03287 2.11122 A4 1.43292 0.03022 0.00000 0.21739 0.21739 1.65031 A5 2.10625 -0.00032 0.00000 0.01072 0.00621 2.11245 A6 2.08098 0.00072 0.00000 0.00988 0.00537 2.08635 A7 2.07292 -0.00032 0.00000 0.01470 0.01018 2.08310 D1 0.78540 0.02521 0.00000 0.00000 -0.00000 0.78540 D2 -2.22445 0.01246 0.00000 -0.09207 -0.09007 -2.31451 D3 0.03289 -0.00541 0.00000 0.03858 0.03767 0.07056 D4 -2.87694 -0.00580 0.00000 -0.13817 -0.13929 -3.01623 D5 3.04746 0.00692 0.00000 0.12157 0.12270 -3.11303 D6 0.13763 0.00653 0.00000 -0.05517 -0.05426 0.08337 Item Value Threshold Converged? Maximum Force 0.030218 0.000450 NO RMS Force 0.007314 0.000300 NO Maximum Displacement 0.440680 0.001800 NO RMS Displacement 0.127357 0.001200 NO Predicted change in Energy=-3.498513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.171483 0.595265 0.543991 2 6 0 -0.022556 -0.034205 1.405835 3 8 0 0.952768 -0.554412 2.020097 4 8 0 1.781293 0.721012 2.033398 5 7 0 -1.256872 -0.208474 1.825068 6 1 0 -2.036320 0.185008 1.322855 7 1 0 -1.423983 -0.704194 2.688833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084740 0.000000 3 O 2.027574 1.264591 0.000000 4 O 2.196733 2.053792 1.520966 0.000000 5 N 2.080230 1.315166 2.245043 3.183990 0.000000 6 H 2.376833 2.027359 3.157140 3.919992 1.007265 7 H 2.972281 2.014687 2.473578 3.568557 1.009829 6 7 6 H 0.000000 7 H 1.741129 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0649835 5.3624197 4.9672239 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3605692327 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.44D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.021631 0.105648 0.027453 Rot= 0.999850 -0.006881 -0.005562 0.014861 Ang= -1.98 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) = -245.039562686 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0031 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 1 -0.001774724 -0.000474862 -0.002636144 2 6 0.001863048 0.009983996 -0.003410978 3 8 0.008399650 -0.002156622 0.004279106 4 8 -0.000342208 -0.003867083 0.000324903 5 7 -0.007052536 -0.002652190 0.001405099 6 1 -0.000427212 -0.000923238 -0.000392786 7 1 -0.000666017 0.000089998 0.000430800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983996 RMS 0.003744051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010928255 RMS 0.003755977 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-03 DEPred=-3.50D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.2459D+00 9.7070D-01 Trust test= 9.25D-01 RLast= 3.24D-01 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37546 R2 0.03422 0.49837 R3 0.02085 0.05481 0.50932 R4 -0.00486 0.01134 0.00239 0.27691 R5 0.00208 0.00125 0.00760 0.00014 0.48894 R6 0.00362 0.00783 0.02088 0.00428 0.00432 A1 0.00246 0.00506 -0.02058 -0.00838 -0.01821 A2 0.01205 -0.04559 0.03203 0.00188 0.00494 A3 0.01340 0.03972 0.04693 0.01026 0.00053 A4 0.00807 0.12245 0.01564 0.02269 -0.00583 A5 -0.00012 0.00557 0.01738 0.00376 0.00165 A6 0.00965 -0.00806 0.01699 0.00154 -0.00056 A7 0.00261 -0.00539 0.01029 -0.00106 0.00425 D1 0.03638 -0.04152 0.02302 0.09243 -0.03975 D2 0.01925 -0.03224 0.00517 0.04579 -0.01173 D3 -0.00704 0.01184 -0.00615 -0.00704 0.00758 D4 -0.00614 0.01230 -0.01285 -0.00522 0.00524 D5 0.00530 -0.01262 0.00440 0.00004 -0.00718 D6 0.00620 -0.01216 -0.00230 0.00186 -0.00953 R6 A1 A2 A3 A4 R6 0.43870 A1 -0.00904 0.14855 A2 -0.00021 -0.04778 0.12118 A3 -0.00268 -0.07544 -0.06923 0.21975 A4 -0.00175 0.04985 -0.01538 -0.02702 0.21530 A5 -0.00688 -0.00547 0.00398 0.02430 -0.00338 A6 0.01904 0.00260 0.02281 -0.01397 0.00442 A7 -0.01573 0.00386 0.00195 0.01730 0.00063 D1 -0.00333 0.04900 0.03504 0.11233 0.08049 D2 -0.00332 0.02461 0.02696 0.03444 0.08460 D3 0.00155 -0.01067 -0.01681 -0.02003 -0.00237 D4 -0.00190 -0.00974 -0.01585 -0.01828 0.00719 D5 -0.00139 0.00689 0.01540 0.02026 -0.00718 D6 -0.00484 0.00783 0.01636 0.02201 0.00238 A5 A6 A7 D1 D2 A5 0.12722 A6 -0.03160 0.12943 A7 -0.04084 -0.01791 0.10750 D1 0.05675 0.06314 0.04325 0.58639 D2 0.01220 0.02293 0.01221 0.21800 0.13974 D3 -0.00957 -0.01240 -0.00455 -0.11569 -0.03609 D4 -0.00541 -0.00845 -0.00159 -0.11116 -0.03261 D5 0.00882 0.00471 0.00193 0.10974 0.03082 D6 0.01297 0.00866 0.00490 0.11427 0.03430 D3 D4 D5 D6 D3 0.04753 D4 0.03008 0.05041 D5 -0.03758 -0.02834 0.05005 D6 -0.02652 -0.03651 0.03078 0.04930 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00813 0.01474 0.04160 0.12664 0.14524 Eigenvalues --- 0.16321 0.19127 0.28359 0.30066 0.36958 Eigenvalues --- 0.43479 0.47668 0.49902 0.604511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04467616D-03 EMin= 8.13045333D-03 Quartic linear search produced a step of 0.10050. Iteration 1 RMS(Cart)= 0.05657518 RMS(Int)= 0.00241979 Iteration 2 RMS(Cart)= 0.00228194 RMS(Int)= 0.00074968 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00074968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074968 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04986 0.00150 -0.00015 0.00310 0.00295 2.05281 R2 2.38973 0.01093 -0.00687 0.01399 0.00713 2.39686 R3 2.48530 0.00857 -0.00252 0.01655 0.01404 2.49934 R4 2.87421 -0.00343 0.00280 -0.00794 -0.00514 2.86907 R5 1.90346 0.00017 -0.00001 0.00127 0.00126 1.90472 R6 1.90830 0.00043 0.00004 -0.00016 -0.00012 1.90818 A1 2.07908 0.00277 -0.00511 0.01308 0.00722 2.08630 A2 2.09214 -0.00115 0.00246 -0.00527 -0.00355 2.08859 A3 2.11122 -0.00149 0.00330 -0.00575 -0.00319 2.10803 A4 1.65031 0.00506 0.02185 0.02730 0.04915 1.69946 A5 2.11245 0.00008 0.00062 -0.00131 -0.00242 2.11004 A6 2.08635 0.00056 0.00054 0.00712 0.00593 2.09228 A7 2.08310 -0.00061 0.00102 -0.00220 -0.00291 2.08018 D1 0.78540 0.00099 -0.00000 0.00000 -0.00000 0.78540 D2 -2.31451 -0.00264 -0.00905 -0.05723 -0.06628 -2.38079 D3 0.07056 -0.00103 0.00379 0.04448 0.04824 0.11880 D4 -3.01623 -0.00167 -0.01400 -0.03254 -0.04650 -3.06274 D5 -3.11303 0.00271 0.01233 0.10257 0.11486 -2.99816 D6 0.08337 0.00208 -0.00545 0.02555 0.02012 0.10348 Item Value Threshold Converged? Maximum Force 0.010928 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.151683 0.001800 NO RMS Displacement 0.056067 0.001200 NO Predicted change in Energy=-5.204394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.151163 0.615676 0.542622 2 6 0 -0.030307 0.004778 1.422352 3 8 0 0.949094 -0.530860 2.024521 4 8 0 1.861560 0.682583 2.030118 5 7 0 -1.270471 -0.194431 1.836555 6 1 0 -2.055771 0.126340 1.292183 7 1 0 -1.439457 -0.704087 2.691728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086302 0.000000 3 O 2.036483 1.268362 0.000000 4 O 2.267725 2.099514 1.518245 0.000000 5 N 2.086044 1.322594 2.252773 3.258257 0.000000 6 H 2.381565 2.033280 3.161874 4.024852 1.007934 7 H 2.981695 2.024724 2.486031 3.641056 1.009766 6 7 6 H 0.000000 7 H 1.740166 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 33.4027042 5.1551166 4.8064832 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5626703021 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.003548 0.031657 0.013129 Rot= 0.999960 -0.001708 -0.003120 0.008259 Ang= -1.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.040231506 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0034 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 1 -0.000631427 0.001911088 0.001093066 2 6 0.002728126 -0.002450355 -0.001134374 3 8 -0.000035185 0.006510264 0.002301905 4 8 -0.001171832 -0.004814051 -0.001733550 5 7 -0.001032223 -0.000854210 -0.001181010 6 1 0.000110214 0.000107244 0.000476201 7 1 0.000032327 -0.000409981 0.000177763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006510264 RMS 0.002169678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558169 RMS 0.001748624 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.69D-04 DEPred=-5.20D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.6325D+00 4.7724D-01 Trust test= 1.29D+00 RLast= 1.59D-01 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37598 R2 0.04087 0.57642 R3 0.02323 0.08791 0.51924 R4 0.00073 0.06343 0.03553 0.28209 R5 0.00262 0.00665 0.01059 0.00185 0.48919 R6 0.00324 0.00481 0.01856 0.00510 0.00428 A1 0.00132 -0.00192 -0.02832 -0.00006 -0.01789 A2 0.01181 -0.04827 0.03100 -0.00012 0.00472 A3 0.01390 0.04275 0.05029 0.00664 0.00040 A4 0.00623 0.12130 0.00286 0.05643 -0.00402 A5 -0.00036 0.00292 0.01611 0.00237 0.00150 A6 0.01061 0.00167 0.02228 0.00490 -0.00009 A7 0.00272 -0.00554 0.01124 -0.00390 0.00407 D1 0.03982 0.00561 0.04091 0.13071 -0.03630 D2 0.02184 -0.00411 0.02037 0.05632 -0.01043 D3 -0.00682 0.00989 -0.00422 -0.01602 0.00702 D4 -0.00611 0.00745 -0.01164 -0.01753 0.00439 D5 0.00654 0.00597 0.00998 0.01898 -0.00555 D6 0.00726 0.00353 0.00256 0.01747 -0.00818 R6 A1 A2 A3 A4 R6 0.43856 A1 -0.00996 0.14374 A2 -0.00006 -0.04733 0.12133 A3 -0.00229 -0.07338 -0.06944 0.21886 A4 -0.00450 0.03727 -0.01390 -0.02181 0.19900 A5 -0.00682 -0.00542 0.00406 0.02429 -0.00406 A6 0.01895 0.00308 0.02245 -0.01418 0.00773 A7 -0.01548 0.00502 0.00191 0.01681 0.00323 D1 -0.00542 0.04370 0.03440 0.11443 0.09041 D2 -0.00345 0.02654 0.02634 0.03352 0.10187 D3 0.00226 -0.00761 -0.01703 -0.02131 0.00186 D4 -0.00095 -0.00585 -0.01600 -0.01991 0.01269 D5 -0.00263 0.00291 0.01507 0.02193 -0.00977 D6 -0.00584 0.00467 0.01610 0.02333 0.00105 A5 A6 A7 D1 D2 A5 0.12731 A6 -0.03189 0.13032 A7 -0.04080 -0.01822 0.10726 D1 0.05485 0.06958 0.04333 0.62771 D2 0.01125 0.02549 0.01119 0.24315 0.15029 D3 -0.00935 -0.01342 -0.00514 -0.11879 -0.04053 D4 -0.00507 -0.00997 -0.00229 -0.11600 -0.03863 D5 0.00804 0.00767 0.00237 0.12358 0.04113 D6 0.01232 0.01112 0.00522 0.12636 0.04303 D3 D4 D5 D6 D3 0.04653 D4 0.02887 0.04904 D5 -0.03740 -0.02863 0.05421 D6 -0.02655 -0.03697 0.03447 0.05257 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01639 0.02360 0.12671 0.15194 Eigenvalues --- 0.16251 0.19125 0.25984 0.30444 0.37081 Eigenvalues --- 0.43508 0.47857 0.50041 0.698441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02673316D-04 EMin= 8.12390181D-03 Quartic linear search produced a step of 0.45913. Iteration 1 RMS(Cart)= 0.06540790 RMS(Int)= 0.00375837 Iteration 2 RMS(Cart)= 0.00377037 RMS(Int)= 0.00081391 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00081391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081391 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001191 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 0.00008 0.00136 0.00153 0.00288 2.05570 R2 2.39686 -0.00138 0.00327 -0.02299 -0.01971 2.37714 R3 2.49934 0.00084 0.00644 -0.00065 0.00579 2.50514 R4 2.86907 -0.00456 -0.00236 -0.02133 -0.02369 2.84538 R5 1.90472 -0.00031 0.00058 -0.00032 0.00026 1.90497 R6 1.90818 0.00035 -0.00005 0.00157 0.00152 1.90970 A1 2.08630 0.00134 0.00332 -0.00355 -0.00173 2.08458 A2 2.08859 -0.00039 -0.00163 -0.00243 -0.00552 2.08307 A3 2.10803 -0.00093 -0.00146 0.00470 0.00176 2.10979 A4 1.69946 0.00257 0.02257 0.06603 0.08860 1.78805 A5 2.11004 0.00034 -0.00111 0.00363 0.00112 2.11116 A6 2.09228 -0.00027 0.00272 -0.00488 -0.00356 2.08872 A7 2.08018 -0.00007 -0.00134 0.00013 -0.00263 2.07756 D1 0.78540 -0.00374 -0.00000 0.00000 0.00000 0.78540 D2 -2.38079 -0.00321 -0.03043 -0.06056 -0.09110 -2.47189 D3 0.11880 0.00001 0.02215 -0.04524 -0.02302 0.09578 D4 -3.06274 0.00006 -0.02135 -0.07807 -0.09922 3.12123 D5 -2.99816 -0.00054 0.05274 0.01542 0.06795 -2.93021 D6 0.10348 -0.00049 0.00924 -0.01742 -0.00824 0.09524 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.175912 0.001800 NO RMS Displacement 0.064100 0.001200 NO Predicted change in Energy=-2.984879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.126912 0.616774 0.532700 2 6 0 -0.042977 0.050631 1.445930 3 8 0 0.934406 -0.474621 2.038569 4 8 0 1.954648 0.632677 2.026282 5 7 0 -1.285721 -0.183761 1.843452 6 1 0 -2.072052 0.082566 1.271652 7 1 0 -1.449404 -0.724266 2.681494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087828 0.000000 3 O 2.027519 1.257930 0.000000 4 O 2.360436 2.160114 1.505708 0.000000 5 N 2.086734 1.325661 2.247584 3.346639 0.000000 6 H 2.380520 2.036796 3.152366 4.133571 1.008069 7 H 2.983367 2.026110 2.481577 3.722656 1.010570 6 7 6 H 0.000000 7 H 1.739632 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9975801 4.9392482 4.6385778 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2044219531 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.009573 0.020046 0.016017 Rot= 0.999958 0.001516 -0.001999 0.008778 Ang= 1.05 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) = -245.040582874 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0033 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 1 -0.000171496 0.006956838 0.005041000 2 6 -0.001882910 -0.008537482 -0.010733184 3 8 0.002601136 0.006985917 0.010169344 4 8 -0.000660845 -0.005038405 -0.004603908 5 7 -0.000394661 -0.000897438 -0.000204753 6 1 0.000455657 0.000157892 0.000390530 7 1 0.000053119 0.000372678 -0.000059029 ------------------------------------------------------------------- Cartesian Forces: Max 0.010733184 RMS 0.004745975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010125934 RMS 0.003147370 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.51D-04 DEPred=-2.98D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.6325D+00 5.3884D-01 Trust test= 1.18D+00 RLast= 1.80D-01 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37812 R2 0.03747 0.57432 R3 0.02767 0.07436 0.52398 R4 0.00483 0.07520 0.05520 0.26555 R5 0.00360 0.00635 0.01340 0.00202 0.48952 R6 0.00421 0.00240 0.02013 0.00773 0.00478 A1 -0.00011 -0.00725 -0.03616 0.00836 -0.01777 A2 0.01112 -0.04556 0.03057 -0.00370 0.00425 A3 0.01486 0.04581 0.05517 0.00189 0.00038 A4 0.00830 0.10759 0.00081 0.07442 -0.00209 A5 0.00028 0.00199 0.01759 0.00307 0.00175 A6 0.01075 0.00257 0.02316 0.00417 -0.00009 A7 0.00245 -0.00384 0.01150 -0.00627 0.00382 D1 0.05133 -0.02528 0.05780 0.16719 -0.03000 D2 0.02488 -0.01209 0.02504 0.06532 -0.00880 D3 -0.01011 0.02185 -0.00722 -0.03028 0.00495 D4 -0.01049 0.02148 -0.01670 -0.03429 0.00179 D5 0.01091 -0.00814 0.01475 0.03676 -0.00288 D6 0.01054 -0.00850 0.00527 0.03274 -0.00604 R6 A1 A2 A3 A4 R6 0.43899 A1 -0.01100 0.13968 A2 -0.00030 -0.04585 0.12135 A3 -0.00163 -0.07105 -0.07035 0.21754 A4 -0.00401 0.02948 -0.01328 -0.01712 0.19297 A5 -0.00650 -0.00565 0.00381 0.02445 -0.00314 A6 0.01904 0.00349 0.02230 -0.01441 0.00846 A7 -0.01554 0.00603 0.00182 0.01619 0.00404 D1 -0.00058 0.02921 0.03202 0.12355 0.09333 D2 -0.00214 0.02296 0.02566 0.03577 0.10301 D3 0.00099 -0.00169 -0.01671 -0.02496 0.00323 D4 -0.00271 0.00100 -0.01537 -0.02416 0.01324 D5 -0.00094 -0.00432 0.01453 0.02642 -0.01092 D6 -0.00464 -0.00163 0.01587 0.02721 -0.00091 A5 A6 A7 D1 D2 A5 0.12750 A6 -0.03189 0.13031 A7 -0.04091 -0.01832 0.10716 D1 0.05870 0.07085 0.04301 0.68196 D2 0.01227 0.02578 0.01106 0.25795 0.15432 D3 -0.01055 -0.01392 -0.00535 -0.13211 -0.04430 D4 -0.00660 -0.01057 -0.00239 -0.13495 -0.04389 D5 0.00956 0.00835 0.00254 0.14168 0.04616 D6 0.01350 0.01171 0.00550 0.13884 0.04657 D3 D4 D5 D6 D3 0.04913 D4 0.03300 0.05526 D5 -0.04110 -0.03440 0.05955 D6 -0.02872 -0.04065 0.03775 0.05433 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.01635 0.02011 0.12650 0.15413 Eigenvalues --- 0.16141 0.18683 0.23676 0.30567 0.37174 Eigenvalues --- 0.43526 0.48175 0.51005 0.694401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64986246D-04 EMin= 9.45658745D-03 Quartic linear search produced a step of 0.10530. Iteration 1 RMS(Cart)= 0.01426759 RMS(Int)= 0.00020564 Iteration 2 RMS(Cart)= 0.00019118 RMS(Int)= 0.00012292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012292 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 -0.00064 0.00030 -0.00234 -0.00204 2.05366 R2 2.37714 0.00332 -0.00208 0.00799 0.00591 2.38306 R3 2.50514 -0.00000 0.00061 0.00314 0.00375 2.50888 R4 2.84538 -0.00412 -0.00249 -0.02047 -0.02297 2.82241 R5 1.90497 -0.00054 0.00003 -0.00064 -0.00061 1.90436 R6 1.90970 -0.00026 0.00016 0.00009 0.00025 1.90995 A1 2.08458 0.00159 -0.00018 0.00865 0.00827 2.09285 A2 2.08307 -0.00005 -0.00058 -0.00317 -0.00394 2.07913 A3 2.10979 -0.00104 0.00019 -0.00663 -0.00663 2.10316 A4 1.78805 0.00090 0.00933 0.00999 0.01932 1.80737 A5 2.11116 -0.00007 0.00012 0.00142 0.00130 2.11246 A6 2.08872 0.00005 -0.00037 0.00105 0.00044 2.08916 A7 2.07756 0.00007 -0.00028 0.00153 0.00101 2.07857 D1 0.78540 -0.01013 0.00000 0.00000 -0.00000 0.78540 D2 -2.47189 -0.00509 -0.00959 -0.01174 -0.02140 -2.49330 D3 0.09578 0.00232 -0.00242 -0.02673 -0.02911 0.06667 D4 3.12123 0.00280 -0.01045 0.01359 0.00320 3.12443 D5 -2.93021 -0.00282 0.00716 -0.01578 -0.00868 -2.93889 D6 0.09524 -0.00234 -0.00087 0.02454 0.02364 0.11888 Item Value Threshold Converged? Maximum Force 0.004115 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.029580 0.001800 NO RMS Displacement 0.014215 0.001200 NO Predicted change in Energy=-8.710641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.116712 0.619368 0.526385 2 6 0 -0.044335 0.061468 1.444990 3 8 0 0.935009 -0.461606 2.042947 4 8 0 1.968039 0.617025 2.032827 5 7 0 -1.287005 -0.190818 1.838388 6 1 0 -2.075909 0.076349 1.271113 7 1 0 -1.446699 -0.721785 2.683429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086749 0.000000 3 O 2.034226 1.261060 0.000000 4 O 2.386794 2.168835 1.493553 0.000000 5 N 2.085227 1.327644 2.247780 3.359424 0.000000 6 H 2.378461 2.039056 3.154481 4.150429 1.007745 7 H 2.982580 2.028260 2.480009 3.725068 1.010704 6 7 6 H 0.000000 7 H 1.739988 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 39.0792805 4.9090366 4.6151059 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2004443905 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.011268 0.006825 0.001293 Rot= 0.999999 -0.000857 0.000919 0.001047 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.040685625 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0033 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 1 0.000990620 0.008008470 0.005251303 2 6 -0.001713043 -0.013215526 -0.008408622 3 8 -0.001881361 0.008139891 0.008441257 4 8 0.001191779 -0.003365075 -0.005064206 5 7 0.000964091 0.000045046 -0.000026597 6 1 0.000347471 0.000015145 0.000186488 7 1 0.000100443 0.000372049 -0.000379623 ------------------------------------------------------------------- Cartesian Forces: Max 0.013215526 RMS 0.004984766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011219061 RMS 0.003204130 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-04 DEPred=-8.71D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.6325D+00 1.6528D-01 Trust test= 1.18D+00 RLast= 5.51D-02 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37704 R2 0.03697 0.63523 R3 0.02441 0.11935 0.54869 R4 -0.00172 0.07775 0.03301 0.21612 R5 0.00253 0.01180 0.01369 -0.00654 0.48852 R6 0.00333 0.01537 0.02667 -0.00091 0.00445 A1 0.00135 0.00990 -0.01827 0.01835 -0.01457 A2 0.01104 -0.05123 0.02414 -0.00604 0.00309 A3 0.01353 0.03839 0.04395 -0.00877 -0.00225 A4 0.01015 0.09534 0.00050 0.09286 0.00034 A5 0.00029 0.00017 0.01740 0.00417 0.00196 A6 0.01080 -0.00225 0.02093 0.00732 0.00015 A7 0.00283 -0.00988 0.00913 -0.00205 0.00414 D1 0.04403 0.06239 0.09905 0.10189 -0.03325 D2 0.02260 0.01444 0.03612 0.04318 -0.01034 D3 -0.00875 -0.00378 -0.02216 -0.01657 0.00492 D4 -0.00851 -0.00460 -0.02980 -0.01609 0.00251 D5 0.00875 0.01769 0.02696 0.01857 -0.00369 D6 0.00899 0.01687 0.01931 0.01905 -0.00610 R6 A1 A2 A3 A4 R6 0.44030 A1 -0.00569 0.14255 A2 -0.00276 -0.04761 0.12212 A3 -0.00549 -0.07139 -0.06980 0.21646 A4 -0.00243 0.02329 -0.01037 -0.01142 0.18623 A5 -0.00615 -0.00601 0.00393 0.02477 -0.00394 A6 0.01900 0.00193 0.02334 -0.01304 0.00699 A7 -0.01571 0.00377 0.00278 0.01788 0.00278 D1 0.00778 0.06707 0.01559 0.09604 0.10532 D2 -0.00050 0.03450 0.02047 0.02700 0.10838 D3 -0.00252 -0.01176 -0.01200 -0.01798 0.00170 D4 -0.00551 -0.01009 -0.01048 -0.01621 0.01011 D5 0.00164 0.00670 0.01011 0.01870 -0.00799 D6 -0.00134 0.00837 0.01164 0.02048 0.00042 A5 A6 A7 D1 D2 A5 0.12752 A6 -0.03216 0.12988 A7 -0.04101 -0.01850 0.10715 D1 0.06083 0.07021 0.04187 0.73329 D2 0.01311 0.02617 0.01117 0.26772 0.15518 D3 -0.01111 -0.01341 -0.00456 -0.15519 -0.04980 D4 -0.00723 -0.01026 -0.00192 -0.15263 -0.04758 D5 0.00992 0.00790 0.00195 0.15763 0.04954 D6 0.01381 0.01105 0.00459 0.16018 0.05176 D3 D4 D5 D6 D3 0.05766 D4 0.04046 0.06125 D5 -0.04802 -0.03984 0.06456 D6 -0.03671 -0.04756 0.04423 0.06189 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00923 0.01638 0.01780 0.12625 0.13979 Eigenvalues --- 0.16532 0.17296 0.23683 0.30473 0.37317 Eigenvalues --- 0.43557 0.48145 0.50114 0.762981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82586989D-05 EMin= 9.22625587D-03 Quartic linear search produced a step of 0.25892. Iteration 1 RMS(Cart)= 0.01017238 RMS(Int)= 0.00009729 Iteration 2 RMS(Cart)= 0.00010922 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002270 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 -0.00018 -0.00053 -0.00001 -0.00054 2.05312 R2 2.38306 -0.00091 0.00153 -0.00402 -0.00249 2.38057 R3 2.50888 -0.00147 0.00097 -0.00223 -0.00126 2.50762 R4 2.82241 -0.00157 -0.00595 -0.00823 -0.01417 2.80823 R5 1.90436 -0.00037 -0.00016 -0.00068 -0.00084 1.90352 R6 1.90995 -0.00053 0.00007 -0.00112 -0.00105 1.90890 A1 2.09285 0.00002 0.00214 -0.00154 0.00057 2.09342 A2 2.07913 0.00058 -0.00102 -0.00040 -0.00145 2.07769 A3 2.10316 0.00010 -0.00172 0.00134 -0.00041 2.10276 A4 1.80737 0.00084 0.00500 0.01410 0.01910 1.82647 A5 2.11246 -0.00010 0.00034 -0.00059 -0.00029 2.11217 A6 2.08916 0.00004 0.00011 0.00066 0.00073 2.08990 A7 2.07857 0.00007 0.00026 -0.00027 -0.00005 2.07852 D1 0.78540 -0.01122 -0.00000 0.00000 -0.00000 0.78540 D2 -2.49330 -0.00520 -0.00554 -0.00505 -0.01061 -2.50391 D3 0.06667 0.00289 -0.00754 0.00019 -0.00733 0.05933 D4 3.12443 0.00305 0.00083 -0.00256 -0.00172 3.12271 D5 -2.93889 -0.00303 -0.00225 0.00529 0.00303 -2.93586 D6 0.11888 -0.00287 0.00612 0.00254 0.00864 0.12752 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.021482 0.001800 NO RMS Displacement 0.010129 0.001200 NO Predicted change in Energy=-1.857495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110248 0.620873 0.523839 2 6 0 -0.046792 0.067892 1.445768 3 8 0 0.933794 -0.450875 2.042663 4 8 0 1.978812 0.605656 2.037309 5 7 0 -1.287637 -0.192629 1.837305 6 1 0 -2.077032 0.069242 1.269035 7 1 0 -1.445581 -0.720159 2.684159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086464 0.000000 3 O 2.033150 1.259743 0.000000 4 O 2.404654 2.177656 1.486052 0.000000 5 N 2.083521 1.326978 2.245801 3.368524 0.000000 6 H 2.375670 2.037918 3.151840 4.162674 1.007299 7 H 2.980932 2.027622 2.479004 3.728629 1.010147 6 7 6 H 0.000000 7 H 1.739097 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): 40.0361857 4.8868125 4.6008494 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2781228017 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= 7.95D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.004160 0.009669 0.001347 Rot= 0.999999 -0.001070 0.000170 0.001017 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.040705714 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0033 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 1 0.001250478 0.008826802 0.005401111 2 6 -0.001616351 -0.013531138 -0.009899518 3 8 -0.002139061 0.007004307 0.010067204 4 8 0.002240394 -0.002494430 -0.005707740 5 7 0.000170316 0.000103619 0.000200211 6 1 0.000049474 0.000030971 -0.000019337 7 1 0.000044749 0.000059868 -0.000041932 ------------------------------------------------------------------- Cartesian Forces: Max 0.013531138 RMS 0.005306098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012221909 RMS 0.003430295 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.01D-05 DEPred=-1.86D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.6325D+00 8.6539D-02 Trust test= 1.08D+00 RLast= 2.88D-02 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37786 R2 0.03702 0.63646 R3 0.02188 0.11095 0.52126 R4 0.00092 0.08346 0.01471 0.20460 R5 0.00289 0.01238 0.00929 -0.00866 0.48808 R6 0.00310 0.01487 0.01980 -0.00612 0.00341 A1 -0.00016 0.00666 -0.01772 0.01998 -0.01447 A2 0.01313 -0.04462 0.02813 -0.00214 0.00413 A3 0.01353 0.03883 0.03996 -0.01496 -0.00345 A4 0.01054 0.09245 0.00927 0.10789 0.00284 A5 0.00013 -0.00069 0.01575 0.00141 0.00145 A6 0.01083 -0.00265 0.02115 0.00679 0.00003 A7 0.00353 -0.00841 0.01229 0.00058 0.00480 D1 0.02623 0.00702 0.04324 0.06704 -0.04328 D2 0.01771 -0.00225 0.02549 0.04459 -0.01110 D3 -0.00351 0.01188 -0.00594 -0.00411 0.00822 D4 -0.00329 0.01141 -0.01048 -0.00145 0.00633 D5 0.00357 0.00178 0.00731 0.00434 -0.00755 D6 0.00379 0.00130 0.00278 0.00700 -0.00943 R6 A1 A2 A3 A4 R6 0.43865 A1 -0.00493 0.14181 A2 -0.00207 -0.04756 0.12252 A3 -0.00733 -0.06999 -0.07040 0.21493 A4 0.00081 0.01863 -0.00850 -0.00680 0.17695 A5 -0.00677 -0.00543 0.00351 0.02422 -0.00235 A6 0.01882 0.00198 0.02321 -0.01289 0.00757 A7 -0.01487 0.00359 0.00263 0.01819 0.00234 D1 -0.00177 0.06387 0.01926 0.09774 0.09161 D2 -0.00030 0.03062 0.02325 0.03003 0.09661 D3 0.00068 -0.01165 -0.01221 -0.01801 0.00425 D4 -0.00132 -0.01004 -0.01115 -0.01564 0.01080 D5 -0.00277 0.00629 0.01126 0.01840 -0.00859 D6 -0.00477 0.00790 0.01231 0.02077 -0.00204 A5 A6 A7 D1 D2 A5 0.12741 A6 -0.03215 0.12997 A7 -0.04091 -0.01860 0.10685 D1 0.06290 0.07130 0.04703 0.62716 D2 0.01457 0.02627 0.01246 0.22759 0.13680 D3 -0.01164 -0.01381 -0.00595 -0.13057 -0.04060 D4 -0.00750 -0.01079 -0.00373 -0.12140 -0.03740 D5 0.01016 0.00857 0.00381 0.12174 0.03755 D6 0.01430 0.01160 0.00604 0.13092 0.04075 D3 D4 D5 D6 D3 0.05217 D4 0.03292 0.05134 D5 -0.03922 -0.02878 0.05257 D6 -0.02996 -0.03887 0.03450 0.05410 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00904 0.01709 0.02017 0.10600 0.12687 Eigenvalues --- 0.16339 0.17344 0.23768 0.30845 0.37373 Eigenvalues --- 0.43593 0.47564 0.49158 0.749141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.94000455D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88803 0.11197 Iteration 1 RMS(Cart)= 0.00256279 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05312 0.00009 0.00006 -0.00000 0.00006 2.05318 R2 2.38057 0.00029 0.00028 0.00068 0.00096 2.38153 R3 2.50762 -0.00024 0.00014 -0.00082 -0.00068 2.50694 R4 2.80823 -0.00018 0.00159 -0.00330 -0.00171 2.80652 R5 1.90352 -0.00002 0.00009 -0.00020 -0.00011 1.90341 R6 1.90890 -0.00007 0.00012 -0.00030 -0.00019 1.90871 A1 2.09342 -0.00012 -0.00006 0.00053 0.00047 2.09388 A2 2.07769 0.00080 0.00016 0.00049 0.00065 2.07834 A3 2.10276 0.00013 0.00005 -0.00049 -0.00045 2.10231 A4 1.82647 0.00032 -0.00214 0.00103 -0.00111 1.82536 A5 2.11217 -0.00005 0.00003 -0.00005 -0.00002 2.11214 A6 2.08990 -0.00001 -0.00008 -0.00009 -0.00017 2.08972 A7 2.07852 0.00006 0.00001 0.00041 0.00041 2.07893 D1 0.78540 -0.01222 0.00000 0.00000 -0.00000 0.78540 D2 -2.50391 -0.00575 0.00119 0.00425 0.00544 -2.49847 D3 0.05933 0.00316 0.00082 0.00053 0.00134 0.06068 D4 3.12271 0.00319 0.00019 0.00443 0.00462 3.12734 D5 -2.93586 -0.00318 -0.00034 -0.00370 -0.00404 -2.93990 D6 0.12752 -0.00315 -0.00097 0.00021 -0.00076 0.12676 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.006083 0.001800 NO RMS Displacement 0.002565 0.001200 NO Predicted change in Energy=-1.890826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110453 0.620943 0.523104 2 6 0 -0.046648 0.065926 1.443836 3 8 0 0.934281 -0.452201 2.041792 4 8 0 1.975593 0.606722 2.039336 5 7 0 -1.286928 -0.193105 1.836924 6 1 0 -2.076768 0.070735 1.270289 7 1 0 -1.444172 -0.719020 2.684795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086495 0.000000 3 O 2.033898 1.260249 0.000000 4 O 2.403729 2.176359 1.485145 0.000000 5 N 2.083620 1.326616 2.245634 3.365225 0.000000 6 H 2.375910 2.037530 3.151998 4.159368 1.007241 7 H 2.980816 2.027114 2.478242 3.724111 1.010048 6 7 6 H 0.000000 7 H 1.739172 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 39.8847356 4.8933606 4.6079550 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.3086736929 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= 7.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000773 0.000993 -0.000525 Rot= 1.000000 -0.000320 0.000231 -0.000295 Ang= -0.06 deg. 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) = -245.040707784 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0033 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 1 0.001263865 0.008615814 0.005341691 2 6 -0.001134730 -0.013163515 -0.009439243 3 8 -0.002617729 0.006693208 0.009747392 4 8 0.002490052 -0.002202511 -0.005722155 5 7 0.000014054 0.000056743 0.000099069 6 1 -0.000022654 -0.000001220 -0.000043288 7 1 0.000007141 0.000001482 0.000016532 ------------------------------------------------------------------- Cartesian Forces: Max 0.013163515 RMS 0.005157066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012089136 RMS 0.003390416 Search for a local minimum. Step number 7 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.07D-06 DEPred=-1.89D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 1.6325D+00 2.6211D-02 Trust test= 1.09D+00 RLast= 8.74D-03 DXMaxT set to 9.71D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37852 R2 0.03903 0.66032 R3 0.02974 0.11501 0.53219 R4 0.00616 0.07067 0.03903 0.24741 R5 0.00415 0.01066 0.01518 0.00038 0.49004 R6 0.00507 0.01382 0.02325 0.00220 0.00533 A1 -0.00164 0.00940 -0.02002 0.01279 -0.01610 A2 0.01327 -0.04099 0.02879 -0.00470 0.00375 A3 0.01491 0.03764 0.03671 -0.01277 -0.00292 A4 0.00765 0.08611 0.03133 0.12343 0.00536 A5 0.00094 -0.00102 0.01374 0.00176 0.00160 A6 0.01106 -0.00246 0.01985 0.00600 -0.00014 A7 0.00285 -0.00862 0.01202 -0.00154 0.00430 D1 0.02855 0.01462 0.02826 0.05619 -0.04437 D2 0.01519 0.00123 0.02788 0.03749 -0.01232 D3 -0.00557 0.00838 0.00127 -0.00090 0.00838 D4 -0.00640 0.00783 -0.00545 -0.00246 0.00554 D5 0.00687 0.00504 0.00510 0.00862 -0.00615 D6 0.00604 0.00450 -0.00163 0.00705 -0.00899 R6 A1 A2 A3 A4 R6 0.44001 A1 -0.00586 0.14194 A2 -0.00243 -0.04644 0.12218 A3 -0.00808 -0.06903 -0.07091 0.21283 A4 0.00695 0.01073 -0.00825 0.00259 0.15275 A5 -0.00719 -0.00502 0.00351 0.02316 0.00166 A6 0.01840 0.00221 0.02345 -0.01319 0.00880 A7 -0.01500 0.00359 0.00269 0.01875 -0.00057 D1 -0.00432 0.06804 0.02223 0.09015 0.10457 D2 0.00060 0.03074 0.02414 0.03145 0.08406 D3 0.00225 -0.01402 -0.01287 -0.01381 -0.00640 D4 -0.00037 -0.01189 -0.01174 -0.01121 -0.00291 D5 -0.00303 0.00723 0.01194 0.01478 0.00452 D6 -0.00565 0.00936 0.01308 0.01738 0.00801 A5 A6 A7 D1 D2 A5 0.12689 A6 -0.03239 0.12991 A7 -0.04059 -0.01847 0.10678 D1 0.06059 0.06974 0.04964 0.59829 D2 0.01611 0.02661 0.01224 0.23001 0.13245 D3 -0.01003 -0.01306 -0.00721 -0.11967 -0.04435 D4 -0.00572 -0.00995 -0.00490 -0.10811 -0.04086 D5 0.00857 0.00782 0.00464 0.10765 0.03948 D6 0.01288 0.01093 0.00695 0.11921 0.04297 D3 D4 D5 D6 D3 0.04656 D4 0.02630 0.04412 D5 -0.03281 -0.02227 0.04705 D6 -0.02457 -0.03295 0.02909 0.04921 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00957 0.01663 0.01948 0.08742 0.12693 Eigenvalues --- 0.16294 0.17229 0.25572 0.31796 0.37268 Eigenvalues --- 0.43576 0.47315 0.49643 0.776451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.84659728D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10557 -0.09290 -0.01268 Iteration 1 RMS(Cart)= 0.00070026 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05318 0.00006 -0.00000 0.00014 0.00014 2.05332 R2 2.38153 -0.00004 0.00007 -0.00029 -0.00022 2.38130 R3 2.50694 0.00001 -0.00009 0.00000 -0.00009 2.50685 R4 2.80652 0.00018 -0.00036 0.00046 0.00010 2.80662 R5 1.90341 0.00004 -0.00002 0.00009 0.00006 1.90347 R6 1.90871 0.00001 -0.00003 0.00005 0.00001 1.90873 A1 2.09388 -0.00024 0.00006 -0.00009 -0.00003 2.09385 A2 2.07834 0.00076 0.00005 0.00015 0.00020 2.07853 A3 2.10231 0.00023 -0.00005 0.00002 -0.00003 2.10228 A4 1.82536 0.00024 0.00012 0.00096 0.00108 1.82644 A5 2.11214 -0.00001 -0.00001 -0.00007 -0.00008 2.11206 A6 2.08972 -0.00000 -0.00001 -0.00012 -0.00013 2.08959 A7 2.07893 0.00002 0.00004 0.00007 0.00012 2.07904 D1 0.78540 -0.01209 -0.00000 0.00000 0.00000 0.78540 D2 -2.49847 -0.00588 0.00044 0.00069 0.00113 -2.49733 D3 0.06068 0.00306 0.00005 0.00204 0.00209 0.06277 D4 3.12734 0.00305 0.00047 0.00015 0.00061 3.12794 D5 -2.93990 -0.00302 -0.00039 0.00137 0.00098 -2.93891 D6 0.12676 -0.00303 0.00003 -0.00053 -0.00050 0.12626 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-2.717042D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.2602 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3266 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4851 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0072 -DE/DX = 0.0 ! ! R6 R(5,7) 1.01 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9708 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 119.0799 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 120.4535 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 104.5855 -DE/DX = 0.0002 ! ! A5 A(2,5,6) 121.0169 -DE/DX = 0.0 ! ! A6 A(2,5,7) 119.7322 -DE/DX = 0.0 ! ! A7 A(6,5,7) 119.1139 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 44.9999 -DE/DX = -0.0121 ! ! D2 D(5,2,3,4) -143.1518 -DE/DX = -0.0059 ! ! D3 D(1,2,5,6) 3.4766 -DE/DX = 0.0031 ! ! D4 D(1,2,5,7) 179.1831 -DE/DX = 0.003 ! ! D5 D(3,2,5,6) -168.4437 -DE/DX = -0.003 ! ! D6 D(3,2,5,7) 7.2629 -DE/DX = -0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03049480 RMS(Int)= 0.02077606 Iteration 2 RMS(Cart)= 0.00146986 RMS(Int)= 0.02073874 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.02073873 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.02073873 Iteration 1 RMS(Cart)= 0.00992413 RMS(Int)= 0.00688216 Iteration 2 RMS(Cart)= 0.00327969 RMS(Int)= 0.00760612 Iteration 3 RMS(Cart)= 0.00108755 RMS(Int)= 0.00812379 Iteration 4 RMS(Cart)= 0.00036107 RMS(Int)= 0.00831958 Iteration 5 RMS(Cart)= 0.00011992 RMS(Int)= 0.00838700 Iteration 6 RMS(Cart)= 0.00003984 RMS(Int)= 0.00840965 Iteration 7 RMS(Cart)= 0.00001323 RMS(Int)= 0.00841720 Iteration 8 RMS(Cart)= 0.00000440 RMS(Int)= 0.00841971 Iteration 9 RMS(Cart)= 0.00000146 RMS(Int)= 0.00842055 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00842082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.126601 0.645212 0.558630 2 6 0 -0.048966 0.056358 1.454826 3 8 0 0.926391 -0.429936 2.087480 4 8 0 1.995566 0.595119 1.974658 5 7 0 -1.294360 -0.201506 1.832059 6 1 0 -2.076707 0.064387 1.255999 7 1 0 -1.462714 -0.729635 2.676426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086619 0.000000 3 O 2.032976 1.260181 0.000000 4 O 2.345351 2.177292 1.485463 0.000000 5 N 2.087506 1.326576 2.247033 3.388002 0.000000 6 H 2.382907 2.037481 3.155046 4.169118 1.007278 7 H 2.983486 2.027012 2.478811 3.769238 1.010060 6 7 6 H 0.000000 7 H 1.739273 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): 41.6623108 4.8734121 4.5491024 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.2555380434 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.008370 -0.151185 -0.000613 Rot= 0.999754 0.022034 -0.001395 0.002179 Ang= 2.54 deg. 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) = -245.043153462 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0033 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 1 0.001054962 0.005176606 0.004137516 2 6 -0.000687043 -0.010211671 -0.004387440 3 8 -0.002701340 0.011016517 0.002840745 4 8 0.003701538 -0.004517889 -0.002590560 5 7 -0.001388161 -0.001124559 0.000217080 6 1 0.000353982 -0.000416163 -0.000049420 7 1 -0.000333938 0.000077158 -0.000167920 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016517 RMS 0.004084051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009784720 RMS 0.003413233 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37852 R2 0.03903 0.66032 R3 0.02974 0.11501 0.53219 R4 0.00616 0.07067 0.03903 0.24741 R5 0.00415 0.01066 0.01518 0.00038 0.49004 R6 0.00507 0.01382 0.02325 0.00220 0.00533 A1 -0.00164 0.00940 -0.02002 0.01279 -0.01610 A2 0.01327 -0.04099 0.02879 -0.00470 0.00375 A3 0.01491 0.03764 0.03671 -0.01277 -0.00292 A4 0.00765 0.08611 0.03133 0.12343 0.00536 A5 0.00094 -0.00102 0.01374 0.00176 0.00160 A6 0.01106 -0.00246 0.01985 0.00600 -0.00014 A7 0.00285 -0.00862 0.01202 -0.00154 0.00430 D1 0.02855 0.01462 0.02826 0.05619 -0.04437 D2 0.01519 0.00123 0.02788 0.03749 -0.01232 D3 -0.00557 0.00838 0.00127 -0.00090 0.00838 D4 -0.00640 0.00783 -0.00545 -0.00246 0.00554 D5 0.00687 0.00504 0.00510 0.00862 -0.00615 D6 0.00604 0.00450 -0.00163 0.00705 -0.00899 R6 A1 A2 A3 A4 R6 0.44001 A1 -0.00586 0.14194 A2 -0.00243 -0.04644 0.12218 A3 -0.00808 -0.06903 -0.07091 0.21283 A4 0.00695 0.01073 -0.00825 0.00259 0.15275 A5 -0.00719 -0.00502 0.00351 0.02316 0.00166 A6 0.01840 0.00221 0.02345 -0.01319 0.00880 A7 -0.01500 0.00359 0.00269 0.01875 -0.00057 D1 -0.00432 0.06804 0.02223 0.09015 0.10457 D2 0.00060 0.03074 0.02414 0.03145 0.08406 D3 0.00225 -0.01402 -0.01287 -0.01381 -0.00640 D4 -0.00037 -0.01189 -0.01174 -0.01121 -0.00291 D5 -0.00303 0.00723 0.01194 0.01478 0.00452 D6 -0.00565 0.00936 0.01308 0.01738 0.00801 A5 A6 A7 D1 D2 A5 0.12689 A6 -0.03239 0.12991 A7 -0.04059 -0.01847 0.10678 D1 0.06059 0.06974 0.04964 0.59829 D2 0.01611 0.02661 0.01224 0.23001 0.13245 D3 -0.01003 -0.01306 -0.00721 -0.11967 -0.04435 D4 -0.00572 -0.00995 -0.00490 -0.10811 -0.04086 D5 0.00857 0.00782 0.00464 0.10765 0.03948 D6 0.01288 0.01093 0.00695 0.11921 0.04297 D3 D4 D5 D6 D3 0.04656 D4 0.02630 0.04412 D5 -0.03281 -0.02227 0.04705 D6 -0.02457 -0.03295 0.02909 0.04921 ITU= 0 Eigenvalues --- 0.00956 0.01664 0.01958 0.08713 0.12720 Eigenvalues --- 0.16293 0.17185 0.25553 0.31829 0.37264 Eigenvalues --- 0.43572 0.47291 0.49656 0.776461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82417102D-03 EMin= 9.56156611D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12543589 RMS(Int)= 0.01529587 Iteration 2 RMS(Cart)= 0.01654027 RMS(Int)= 0.00166911 Iteration 3 RMS(Cart)= 0.00024109 RMS(Int)= 0.00166231 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00166231 Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00005276 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00005401 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 -0.00044 0.00000 -0.00130 -0.00130 2.05211 R2 2.38140 -0.00161 0.00000 -0.02240 -0.02240 2.35900 R3 2.50687 0.00157 0.00000 0.00808 0.00808 2.51495 R4 2.80712 -0.00026 0.00000 -0.08896 -0.08896 2.71816 R5 1.90348 -0.00036 0.00000 -0.00268 -0.00268 1.90080 R6 1.90874 -0.00013 0.00000 -0.00156 -0.00156 1.90718 A1 2.09223 -0.00110 0.00000 -0.00402 -0.00810 2.08413 A2 2.08467 0.00073 0.00000 -0.00189 -0.00599 2.07868 A3 2.10464 0.00053 0.00000 -0.00304 -0.00707 2.09757 A4 1.82623 0.00978 0.00000 0.22568 0.22568 2.05191 A5 2.11206 -0.00036 0.00000 -0.00465 -0.00557 2.10649 A6 2.08959 0.00051 0.00000 0.00086 -0.00006 2.08953 A7 2.07904 -0.00018 0.00000 -0.00148 -0.00242 2.07663 D1 0.62832 -0.00870 0.00000 0.00000 -0.00000 0.62832 D2 -2.57524 -0.00582 0.00000 -0.16839 -0.16788 -2.74312 D3 0.10187 0.00173 0.00000 -0.04155 -0.04146 0.06042 D4 -3.11614 0.00139 0.00000 -0.12228 -0.12206 3.04499 D5 -2.97802 -0.00108 0.00000 0.12619 0.12597 -2.85204 D6 0.08716 -0.00141 0.00000 0.04546 0.04537 0.13253 Item Value Threshold Converged? Maximum Force 0.009785 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.278370 0.001800 NO RMS Displacement 0.130332 0.001200 NO Predicted change in Energy=-1.576400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.062694 0.666491 0.526166 2 6 0 -0.082172 0.158446 1.474928 3 8 0 0.907459 -0.299972 2.082224 4 8 0 2.134380 0.447812 2.015588 5 7 0 -1.312820 -0.193485 1.839371 6 1 0 -2.093985 -0.040163 1.224529 7 1 0 -1.449745 -0.739130 2.677272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085930 0.000000 3 O 2.017175 1.248330 0.000000 4 O 2.560875 2.299815 1.438387 0.000000 5 N 2.087128 1.330853 2.236058 3.510770 0.000000 6 H 2.374517 2.037041 3.132381 4.329315 1.005862 7 H 2.981693 2.030155 2.470496 3.833094 1.009235 6 7 6 H 0.000000 7 H 1.736106 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): 54.3438302 4.5913386 4.3200061 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1098593656 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= 6.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.032363 0.103770 0.024001 Rot= 0.999825 -0.008228 -0.000246 0.016793 Ang= -2.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.042892837 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0032 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 1 0.000178430 0.013014428 0.005422848 2 6 0.002689036 -0.012863800 -0.021568721 3 8 0.002035393 0.001295285 0.024782767 4 8 -0.001038624 -0.001373434 -0.010719356 5 7 -0.003583253 0.000136337 0.002218802 6 1 -0.000232393 0.000046995 -0.000296653 7 1 -0.000048590 -0.000255811 0.000160312 ------------------------------------------------------------------- Cartesian Forces: Max 0.024782767 RMS 0.008708582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015736236 RMS 0.006054516 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.61D-04 DEPred=-1.58D-03 R=-1.65D-01 Trust test=-1.65D-01 RLast= 3.50D-01 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37888 R2 0.04114 0.67192 R3 0.03072 0.11936 0.53247 R4 0.00594 0.06954 0.03869 0.24752 R5 0.00427 0.01146 0.01561 0.00029 0.49009 R6 0.00517 0.01434 0.02343 0.00215 0.00537 A1 -0.00121 0.01219 -0.01840 0.01248 -0.01597 A2 0.01325 -0.04101 0.02892 -0.00471 0.00373 A3 0.01461 0.03620 0.03645 -0.01265 -0.00304 A4 0.00300 0.05767 0.01688 0.12647 0.00377 A5 0.00093 -0.00090 0.01401 0.00173 0.00159 A6 0.01107 -0.00271 0.01938 0.00605 -0.00012 A7 0.00287 -0.00844 0.01218 -0.00157 0.00430 D1 0.03007 0.01464 0.01740 0.05692 -0.04330 D2 0.01650 0.00455 0.02412 0.03750 -0.01160 D3 -0.00569 0.00986 0.00463 -0.00123 0.00821 D4 -0.00650 0.00949 -0.00194 -0.00282 0.00538 D5 0.00694 0.00306 0.00128 0.00902 -0.00598 D6 0.00613 0.00268 -0.00529 0.00743 -0.00882 R6 A1 A2 A3 A4 R6 0.44003 A1 -0.00573 0.14236 A2 -0.00242 -0.04650 0.12217 A3 -0.00815 -0.06950 -0.07093 0.21295 A4 0.00564 0.00553 -0.00783 0.00693 0.21188 A5 -0.00718 -0.00508 0.00349 0.02310 0.00196 A6 0.01838 0.00230 0.02349 -0.01309 0.00841 A7 -0.01499 0.00359 0.00268 0.01871 -0.00074 D1 -0.00443 0.07270 0.02331 0.09243 0.07415 D2 0.00070 0.03368 0.02464 0.03209 0.06190 D3 0.00235 -0.01486 -0.01315 -0.01459 -0.00223 D4 -0.00027 -0.01273 -0.01202 -0.01202 0.00110 D5 -0.00315 0.00807 0.01225 0.01567 0.00080 D6 -0.00576 0.01020 0.01338 0.01823 0.00413 A5 A6 A7 D1 D2 A5 0.12686 A6 -0.03234 0.12982 A7 -0.04061 -0.01845 0.10678 D1 0.06233 0.06682 0.05041 0.51129 D2 0.01695 0.02519 0.01265 0.18988 0.11488 D3 -0.01047 -0.01234 -0.00738 -0.09728 -0.03359 D4 -0.00616 -0.00921 -0.00507 -0.08502 -0.02974 D5 0.00904 0.00704 0.00483 0.08306 0.02757 D6 0.01334 0.01017 0.00714 0.09532 0.03143 D3 D4 D5 D6 D3 0.04099 D4 0.02057 0.03823 D5 -0.02674 -0.01602 0.04044 D6 -0.01865 -0.02687 0.02265 0.04294 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01047 0.01708 0.03794 0.10560 0.12699 Eigenvalues --- 0.16304 0.17229 0.26506 0.34138 0.37327 Eigenvalues --- 0.43572 0.47270 0.49613 0.779811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82804222D-05 EMin= 1.04674549D-02 Quartic linear search produced a step of -0.51376. Iteration 1 RMS(Cart)= 0.05703599 RMS(Int)= 0.00349052 Iteration 2 RMS(Cart)= 0.00428210 RMS(Int)= 0.00057125 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00057120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057120 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 0.00137 0.00067 0.00071 0.00138 2.05349 R2 2.35900 0.00766 0.01151 0.00363 0.01514 2.37414 R3 2.51495 0.00416 -0.00415 0.00573 0.00158 2.51653 R4 2.71816 -0.00110 0.04570 -0.00470 0.04100 2.75916 R5 1.90080 0.00037 0.00138 -0.00034 0.00103 1.90184 R6 1.90718 0.00028 0.00080 -0.00052 0.00028 1.90746 A1 2.08413 0.00150 0.00416 0.00333 0.00885 2.09298 A2 2.07868 0.00080 0.00308 -0.00364 0.00078 2.07946 A3 2.09757 -0.00044 0.00363 -0.00253 0.00245 2.10002 A4 2.05191 -0.01540 -0.11595 -0.00119 -0.11714 1.93477 A5 2.10649 -0.00012 0.00286 -0.00365 -0.00032 2.10618 A6 2.08953 0.00007 0.00003 0.00073 0.00123 2.09076 A7 2.07663 0.00003 0.00124 -0.00349 -0.00178 2.07485 D1 0.62832 -0.01574 0.00000 0.00000 0.00000 0.62832 D2 -2.74312 -0.00642 0.08625 -0.01456 0.07170 -2.67142 D3 0.06042 0.00473 0.02130 0.01994 0.04117 0.10158 D4 3.04499 0.00458 0.06271 -0.02784 0.03474 3.07973 D5 -2.85204 -0.00465 -0.06472 0.03355 -0.03104 -2.88308 D6 0.13253 -0.00480 -0.02331 -0.01422 -0.03746 0.09506 Item Value Threshold Converged? Maximum Force 0.015401 0.000450 NO RMS Force 0.004260 0.000300 NO Maximum Displacement 0.130696 0.001800 NO RMS Displacement 0.059092 0.001200 NO Predicted change in Energy=-9.077851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092269 0.658558 0.543156 2 6 0 -0.065103 0.115217 1.470976 3 8 0 0.917050 -0.363498 2.091134 4 8 0 2.077088 0.516974 1.986607 5 7 0 -1.307456 -0.188901 1.841740 6 1 0 -2.086015 0.001168 1.232990 7 1 0 -1.462021 -0.739518 2.673475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086662 0.000000 3 O 2.030048 1.256339 0.000000 4 O 2.458273 2.239702 1.460085 0.000000 5 N 2.088956 1.331689 2.245241 3.460403 0.000000 6 H 2.377594 2.038070 3.144486 4.262091 1.006408 7 H 2.984743 2.031738 2.478001 3.817834 1.009382 6 7 6 H 0.000000 7 H 1.735794 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): 48.0072626 4.7053868 4.4115578 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0415078737 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= 7.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.012367 0.042413 0.016114 Rot= 0.999944 -0.001793 -0.001164 0.010319 Ang= -1.21 deg. B after Tr= -0.020209 -0.054383 -0.006394 Rot= 0.999964 0.005301 -0.001185 -0.006546 Ang= 0.97 deg. 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) = -245.043901283 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0033 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 1 0.001363702 0.009620769 0.006068457 2 6 -0.000360630 -0.015929597 -0.010942225 3 8 -0.002547192 0.010335795 0.010962708 4 8 0.001698235 -0.004132600 -0.006293793 5 7 0.000009040 0.000138866 0.000129255 6 1 -0.000199076 0.000086363 -0.000240699 7 1 0.000035921 -0.000119596 0.000316297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929597 RMS 0.006165141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013447822 RMS 0.003782840 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -7.48D-04 DEPred=-9.08D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.1626D-01 6.0213D-01 Trust test= 8.24D-01 RLast= 2.01D-01 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37883 R2 0.04097 0.67153 R3 0.03066 0.11942 0.52996 R4 0.00624 0.07152 0.04306 0.24542 R5 0.00414 0.01055 0.01442 0.00023 0.49033 R6 0.00506 0.01359 0.02227 0.00229 0.00554 A1 -0.00121 0.01240 -0.01738 0.01233 -0.01616 A2 0.01321 -0.04139 0.02884 -0.00536 0.00400 A3 0.01461 0.03614 0.03629 -0.01285 -0.00292 A4 0.00418 0.06475 0.01906 0.13042 0.00228 A5 0.00097 -0.00071 0.01506 0.00075 0.00174 A6 0.01118 -0.00190 0.02047 0.00614 -0.00036 A7 0.00287 -0.00846 0.01265 -0.00217 0.00443 D1 0.03116 0.02202 0.02825 0.05533 -0.04474 D2 0.01687 0.00702 0.02954 0.03508 -0.01176 D3 -0.00599 0.00786 0.00238 -0.00141 0.00867 D4 -0.00678 0.00760 -0.00321 -0.00403 0.00603 D5 0.00722 0.00503 0.00232 0.01059 -0.00672 D6 0.00644 0.00477 -0.00327 0.00797 -0.00937 R6 A1 A2 A3 A4 R6 0.44013 A1 -0.00584 0.14231 A2 -0.00220 -0.04673 0.12227 A3 -0.00805 -0.06954 -0.07086 0.21297 A4 0.00425 0.00830 -0.00861 0.00596 0.20606 A5 -0.00700 -0.00530 0.00340 0.02310 0.00266 A6 0.01822 0.00247 0.02324 -0.01320 0.00991 A7 -0.01485 0.00344 0.00266 0.01873 -0.00056 D1 -0.00527 0.07376 0.02123 0.09150 0.08519 D2 0.00080 0.03354 0.02380 0.03183 0.06723 D3 0.00268 -0.01532 -0.01267 -0.01432 -0.00423 D4 0.00028 -0.01342 -0.01161 -0.01174 -0.00041 D5 -0.00378 0.00888 0.01184 0.01537 0.00214 D6 -0.00618 0.01077 0.01290 0.01795 0.00597 A5 A6 A7 D1 D2 A5 0.12653 A6 -0.03248 0.13005 A7 -0.04078 -0.01857 0.10669 D1 0.06057 0.06825 0.04914 0.51767 D2 0.01576 0.02536 0.01191 0.18850 0.11210 D3 -0.01021 -0.01280 -0.00716 -0.09993 -0.03396 D4 -0.00623 -0.00984 -0.00501 -0.08968 -0.03137 D5 0.00920 0.00775 0.00481 0.08854 0.02966 D6 0.01318 0.01071 0.00696 0.09878 0.03226 D3 D4 D5 D6 D3 0.04179 D4 0.02170 0.03938 D5 -0.02801 -0.01722 0.04166 D6 -0.01960 -0.02805 0.02395 0.04400 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.01708 0.03371 0.10066 0.12734 Eigenvalues --- 0.16292 0.17218 0.26360 0.33906 0.37317 Eigenvalues --- 0.43590 0.47148 0.49591 0.782051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.87675946D-06 EMin= 1.00453690D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00247179 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 -0.00017 0.00000 -0.00051 -0.00051 2.05298 R2 2.37414 -0.00072 -0.00001 -0.00091 -0.00092 2.37322 R3 2.51653 0.00018 0.00001 0.00031 0.00032 2.51685 R4 2.75916 -0.00069 -0.00003 -0.00405 -0.00409 2.75507 R5 1.90184 0.00032 -0.00000 0.00055 0.00055 1.90239 R6 1.90746 0.00032 -0.00000 0.00078 0.00078 1.90823 A1 2.09298 -0.00076 0.00000 -0.00194 -0.00194 2.09104 A2 2.07946 0.00122 -0.00000 0.00208 0.00207 2.08153 A3 2.10002 0.00049 -0.00000 0.00055 0.00054 2.10056 A4 1.93477 0.00012 0.00008 0.00190 0.00198 1.93675 A5 2.10618 -0.00003 -0.00000 -0.00009 -0.00010 2.10608 A6 2.09076 -0.00007 0.00000 -0.00060 -0.00060 2.09016 A7 2.07485 0.00010 -0.00000 0.00105 0.00104 2.07589 D1 0.62832 -0.01345 -0.00000 0.00000 0.00000 0.62832 D2 -2.67142 -0.00637 -0.00007 0.00520 0.00513 -2.66629 D3 0.10158 0.00343 -0.00000 0.00399 0.00399 0.10558 D4 3.07973 0.00347 -0.00006 0.00660 0.00654 3.08627 D5 -2.88308 -0.00341 0.00007 -0.00081 -0.00075 -2.88383 D6 0.09506 -0.00337 0.00001 0.00180 0.00180 0.09687 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.004934 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-4.451106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.093478 0.659643 0.543360 2 6 0 -0.065148 0.113873 1.469222 3 8 0 0.917445 -0.363772 2.088523 4 8 0 2.075099 0.516822 1.988883 5 7 0 -1.307425 -0.189443 1.841505 6 1 0 -2.086681 0.000709 1.233189 7 1 0 -1.460958 -0.737833 2.675397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086392 0.000000 3 O 2.028257 1.255853 0.000000 4 O 2.456981 2.238989 1.457922 0.000000 5 N 2.090133 1.331858 2.245319 3.458612 0.000000 6 H 2.379738 2.038409 3.144712 4.261204 1.006700 7 H 2.985765 2.031882 2.478133 3.814336 1.009792 6 7 6 H 0.000000 7 H 1.736933 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): 48.0129292 4.7082414 4.4161940 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0893180709 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= 7.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000101 0.003834 -0.000919 Rot= 1.000000 -0.000693 0.000108 -0.000163 Ang= -0.08 deg. 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) = -245.043905815 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0033 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 1 0.001129607 0.009619434 0.005812263 2 6 -0.000734318 -0.015251322 -0.011045819 3 8 -0.002664340 0.009359734 0.011697113 4 8 0.002249619 -0.003721940 -0.006494792 5 7 0.000020524 -0.000015023 0.000126244 6 1 -0.000024770 -0.000015883 -0.000037263 7 1 0.000023678 0.000025001 -0.000057746 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251322 RMS 0.006076454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013452763 RMS 0.003774006 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -4.53D-06 DEPred=-4.45D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.0127D+00 3.3061D-02 Trust test= 1.02D+00 RLast= 1.10D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38082 R2 0.04712 0.68983 R3 0.02898 0.11509 0.52701 R4 0.01021 0.08227 0.04889 0.23761 R5 0.00325 0.00914 0.01209 0.00494 0.48755 R6 0.00156 0.00260 0.02266 -0.00110 0.00599 A1 -0.00140 0.00877 -0.01424 0.00312 -0.01100 A2 0.01458 -0.03365 0.02608 0.00509 -0.00146 A3 0.01432 0.03656 0.03569 -0.01020 -0.00473 A4 0.00235 0.06042 0.02755 0.11916 0.00521 A5 0.00230 0.00461 0.01541 0.00316 0.00051 A6 0.01221 0.00244 0.02150 0.00768 -0.00114 A7 0.00357 -0.00453 0.01218 0.00190 0.00215 D1 0.03139 0.02783 0.04817 0.03822 -0.03999 D2 0.01546 0.00606 0.03957 0.02652 -0.01031 D3 -0.00622 0.00674 -0.00212 0.00361 0.00676 D4 -0.00798 0.00334 -0.00528 -0.00338 0.00553 D5 0.00838 0.00958 0.00394 0.01135 -0.00696 D6 0.00661 0.00618 0.00079 0.00436 -0.00819 R6 A1 A2 A3 A4 R6 0.44521 A1 -0.00452 0.13331 A2 -0.00517 -0.03785 0.11411 A3 -0.00783 -0.06597 -0.07462 0.21162 A4 0.01000 0.00711 -0.00934 0.00659 0.20233 A5 -0.00874 -0.00349 0.00207 0.02208 -0.00009 A6 0.01692 0.00352 0.02270 -0.01381 0.00805 A7 -0.01606 0.00730 -0.00090 0.01706 -0.00148 D1 0.00026 0.07023 0.02377 0.09268 0.07473 D2 0.00581 0.03466 0.02133 0.03158 0.06414 D3 0.00162 -0.01284 -0.01501 -0.01521 -0.00144 D4 0.00152 -0.01215 -0.01349 -0.01201 0.00216 D5 -0.00517 0.00883 0.01253 0.01518 0.00016 D6 -0.00527 0.00952 0.01405 0.01838 0.00376 A5 A6 A7 D1 D2 A5 0.12637 A6 -0.03245 0.13039 A7 -0.04148 -0.01883 0.10509 D1 0.05776 0.06803 0.04949 0.50718 D2 0.01285 0.02420 0.01041 0.18484 0.11138 D3 -0.01007 -0.01297 -0.00800 -0.09636 -0.03291 D4 -0.00679 -0.01056 -0.00580 -0.08852 -0.03031 D5 0.00958 0.00843 0.00513 0.08901 0.02907 D6 0.01285 0.01084 0.00733 0.09685 0.03167 D3 D4 D5 D6 D3 0.04046 D4 0.02123 0.03990 D5 -0.02811 -0.01804 0.04261 D6 -0.01883 -0.02788 0.02417 0.04363 ITU= 1 1 -1 0 Eigenvalues --- 0.00974 0.01695 0.03328 0.10312 0.12731 Eigenvalues --- 0.16036 0.16519 0.26306 0.31966 0.37449 Eigenvalues --- 0.43729 0.47683 0.49467 0.793971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.93498251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01562 -0.01562 Iteration 1 RMS(Cart)= 0.00060326 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05298 0.00004 -0.00001 0.00006 0.00005 2.05303 R2 2.37322 0.00010 -0.00001 0.00024 0.00023 2.37345 R3 2.51685 -0.00001 0.00000 -0.00015 -0.00014 2.51671 R4 2.75507 -0.00002 -0.00006 -0.00009 -0.00016 2.75492 R5 1.90239 0.00004 0.00001 0.00005 0.00006 1.90245 R6 1.90823 -0.00006 0.00001 -0.00014 -0.00013 1.90810 A1 2.09104 -0.00043 -0.00003 -0.00090 -0.00093 2.09011 A2 2.08153 0.00100 0.00003 0.00089 0.00092 2.08245 A3 2.10056 0.00032 0.00001 0.00004 0.00005 2.10061 A4 1.93675 -0.00006 0.00003 -0.00028 -0.00025 1.93650 A5 2.10608 0.00000 -0.00000 -0.00015 -0.00015 2.10593 A6 2.09016 -0.00002 -0.00001 -0.00029 -0.00030 2.08985 A7 2.07589 0.00001 0.00002 -0.00003 -0.00002 2.07587 D1 0.62832 -0.01345 0.00000 0.00000 -0.00000 0.62832 D2 -2.66629 -0.00666 0.00008 0.00035 0.00044 -2.66585 D3 0.10558 0.00334 0.00006 0.00206 0.00212 0.10770 D4 3.08627 0.00331 0.00010 -0.00137 -0.00127 3.08500 D5 -2.88383 -0.00330 -0.00001 0.00185 0.00184 -2.88199 D6 0.09687 -0.00333 0.00003 -0.00158 -0.00155 0.09532 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-2.524901D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2559 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.3319 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4579 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0067 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0098 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 119.8077 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 119.2629 -DE/DX = 0.001 ! ! A3 A(3,2,5) 120.3531 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 110.9677 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 120.6694 -DE/DX = 0.0 ! ! A6 A(2,5,7) 119.7572 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.94 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.0 -DE/DX = -0.0135 ! ! D2 D(5,2,3,4) -152.7671 -DE/DX = -0.0067 ! ! D3 D(1,2,5,6) 6.0492 -DE/DX = 0.0033 ! ! D4 D(1,2,5,7) 176.8303 -DE/DX = 0.0033 ! ! D5 D(3,2,5,6) -165.2311 -DE/DX = -0.0033 ! ! D6 D(3,2,5,7) 5.55 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02728621 RMS(Int)= 0.02080017 Iteration 2 RMS(Cart)= 0.00152350 RMS(Int)= 0.02076679 Iteration 3 RMS(Cart)= 0.00001849 RMS(Int)= 0.02076677 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.02076677 Iteration 1 RMS(Cart)= 0.00887883 RMS(Int)= 0.00691119 Iteration 2 RMS(Cart)= 0.00294096 RMS(Int)= 0.00763937 Iteration 3 RMS(Cart)= 0.00097801 RMS(Int)= 0.00816166 Iteration 4 RMS(Cart)= 0.00032568 RMS(Int)= 0.00835986 Iteration 5 RMS(Cart)= 0.00010850 RMS(Int)= 0.00842833 Iteration 6 RMS(Cart)= 0.00003616 RMS(Int)= 0.00845141 Iteration 7 RMS(Cart)= 0.00001205 RMS(Int)= 0.00845912 Iteration 8 RMS(Cart)= 0.00000401 RMS(Int)= 0.00846170 Iteration 9 RMS(Cart)= 0.00000134 RMS(Int)= 0.00846256 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00846284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.107727 0.680918 0.572343 2 6 0 -0.067077 0.105634 1.477264 3 8 0 0.910145 -0.335422 2.131575 4 8 0 2.089312 0.498952 1.933180 5 7 0 -1.313236 -0.196659 1.836935 6 1 0 -2.085694 -0.009171 1.219138 7 1 0 -1.475365 -0.744252 2.669642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086457 0.000000 3 O 2.026826 1.256032 0.000000 4 O 2.410740 2.238877 1.458072 0.000000 5 N 2.094867 1.331787 2.247107 3.474258 0.000000 6 H 2.388653 2.038289 3.148656 4.265996 1.006736 7 H 2.989306 2.031587 2.479378 3.846407 1.009725 6 7 6 H 0.000000 7 H 1.736896 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): 49.7965960 4.6961007 4.3774227 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0532456396 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.91D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.008381 -0.136623 0.000973 Rot= 0.999797 0.019999 -0.001181 0.002142 Ang= 2.31 deg. 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) = -245.046620777 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0033 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 1 0.000802055 0.006015823 0.004256729 2 6 0.000782566 -0.010630255 -0.005539633 3 8 -0.002170867 0.010729839 0.005057831 4 8 0.001586085 -0.004928292 -0.003684110 5 7 -0.001114380 -0.000959574 0.000076664 6 1 0.000329062 -0.000162040 0.000079882 7 1 -0.000214521 -0.000065501 -0.000247363 ------------------------------------------------------------------- Cartesian Forces: Max 0.010729839 RMS 0.004295493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009625609 RMS 0.002963999 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38082 R2 0.04712 0.68983 R3 0.02898 0.11509 0.52701 R4 0.01021 0.08227 0.04889 0.23761 R5 0.00325 0.00914 0.01209 0.00494 0.48755 R6 0.00156 0.00260 0.02266 -0.00110 0.00599 A1 -0.00140 0.00877 -0.01424 0.00312 -0.01100 A2 0.01458 -0.03365 0.02608 0.00509 -0.00146 A3 0.01432 0.03656 0.03569 -0.01020 -0.00473 A4 0.00235 0.06042 0.02755 0.11916 0.00521 A5 0.00230 0.00461 0.01541 0.00316 0.00051 A6 0.01221 0.00244 0.02150 0.00768 -0.00114 A7 0.00357 -0.00453 0.01218 0.00190 0.00215 D1 0.03139 0.02783 0.04817 0.03822 -0.03999 D2 0.01546 0.00606 0.03957 0.02652 -0.01031 D3 -0.00622 0.00674 -0.00212 0.00361 0.00676 D4 -0.00798 0.00334 -0.00528 -0.00338 0.00553 D5 0.00838 0.00958 0.00394 0.01135 -0.00696 D6 0.00661 0.00618 0.00079 0.00436 -0.00819 R6 A1 A2 A3 A4 R6 0.44521 A1 -0.00452 0.13331 A2 -0.00517 -0.03785 0.11411 A3 -0.00783 -0.06597 -0.07462 0.21162 A4 0.01000 0.00711 -0.00934 0.00659 0.20233 A5 -0.00874 -0.00349 0.00207 0.02208 -0.00009 A6 0.01692 0.00352 0.02270 -0.01381 0.00805 A7 -0.01606 0.00730 -0.00090 0.01706 -0.00148 D1 0.00026 0.07023 0.02377 0.09268 0.07473 D2 0.00581 0.03466 0.02133 0.03158 0.06414 D3 0.00162 -0.01284 -0.01501 -0.01521 -0.00144 D4 0.00152 -0.01215 -0.01349 -0.01201 0.00216 D5 -0.00517 0.00883 0.01253 0.01518 0.00016 D6 -0.00527 0.00952 0.01405 0.01838 0.00376 A5 A6 A7 D1 D2 A5 0.12637 A6 -0.03245 0.13039 A7 -0.04148 -0.01883 0.10509 D1 0.05776 0.06803 0.04949 0.50718 D2 0.01285 0.02420 0.01041 0.18484 0.11138 D3 -0.01007 -0.01297 -0.00800 -0.09636 -0.03291 D4 -0.00679 -0.01056 -0.00580 -0.08852 -0.03031 D5 0.00958 0.00843 0.00513 0.08901 0.02907 D6 0.01285 0.01084 0.00733 0.09685 0.03167 D3 D4 D5 D6 D3 0.04046 D4 0.02123 0.03990 D5 -0.02811 -0.01804 0.04261 D6 -0.01883 -0.02788 0.02417 0.04363 ITU= 0 Eigenvalues --- 0.00977 0.01696 0.03336 0.10282 0.12768 Eigenvalues --- 0.16044 0.16533 0.26292 0.31971 0.37445 Eigenvalues --- 0.43723 0.47660 0.49467 0.793961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.46014172D-04 EMin= 9.77274955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03813240 RMS(Int)= 0.00141991 Iteration 2 RMS(Cart)= 0.00157411 RMS(Int)= 0.00024827 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00024827 Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001000 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 -0.00023 0.00000 -0.00014 -0.00014 2.05297 R2 2.37356 -0.00178 0.00000 -0.00491 -0.00491 2.36865 R3 2.51671 0.00118 0.00000 0.00647 0.00647 2.52318 R4 2.75536 -0.00104 0.00000 -0.02948 -0.02948 2.72588 R5 1.90245 -0.00033 0.00000 -0.00087 -0.00087 1.90159 R6 1.90810 -0.00013 0.00000 -0.00064 -0.00064 1.90746 A1 2.08823 -0.00106 0.00000 -0.00366 -0.00412 2.08411 A2 2.08941 0.00069 0.00000 0.00078 0.00031 2.08973 A3 2.10320 0.00059 0.00000 -0.00071 -0.00117 2.10203 A4 1.93625 0.00418 0.00000 0.05712 0.05712 1.99338 A5 2.10593 -0.00029 0.00000 -0.00487 -0.00528 2.10065 A6 2.08985 0.00036 0.00000 0.00021 -0.00020 2.08965 A7 2.07588 -0.00011 0.00000 -0.00295 -0.00337 2.07250 D1 0.47124 -0.00963 0.00000 0.00000 -0.00000 0.47124 D2 -2.74409 -0.00603 0.00000 -0.05641 -0.05632 -2.80041 D3 0.14676 0.00188 0.00000 -0.00341 -0.00347 0.14329 D4 3.12406 0.00162 0.00000 -0.05743 -0.05741 3.06665 D5 -2.92104 -0.00165 0.00000 0.05323 0.05321 -2.86783 D6 0.05626 -0.00190 0.00000 -0.00079 -0.00072 0.05554 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.085405 0.001800 NO RMS Displacement 0.037698 0.001200 NO Predicted change in Energy=-2.248183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092919 0.687193 0.563534 2 6 0 -0.075939 0.139398 1.486377 3 8 0 0.905996 -0.298385 2.130778 4 8 0 2.121918 0.453757 1.939632 5 7 0 -1.320013 -0.188085 1.843901 6 1 0 -2.086913 -0.041238 1.209162 7 1 0 -1.472156 -0.752641 2.666694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086384 0.000000 3 O 2.022056 1.253436 0.000000 4 O 2.462717 2.266018 1.442471 0.000000 5 N 2.098053 1.335212 2.247127 3.502573 0.000000 6 H 2.387282 2.038013 3.142133 4.300334 1.006277 7 H 2.990963 2.034282 2.479749 3.860231 1.009385 6 7 6 H 0.000000 7 H 1.734479 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): 53.3684375 4.6324390 4.3259353 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0561437024 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= 6.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.002831 0.016311 0.008179 Rot= 0.999984 0.000092 -0.000523 0.005641 Ang= 0.65 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) = -245.046727139 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0033 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 1 0.000182633 0.008172725 0.004784047 2 6 0.001039836 -0.012539955 -0.010503160 3 8 -0.001918417 0.007353161 0.011422214 4 8 0.000590233 -0.003244512 -0.005873017 5 7 0.000075581 0.000228096 0.000148820 6 1 -0.000007337 0.000119135 -0.000053683 7 1 0.000037471 -0.000088650 0.000074778 ------------------------------------------------------------------- Cartesian Forces: Max 0.012539955 RMS 0.005309729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011126636 RMS 0.003248240 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-04 DEPred=-2.25D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.16D-01 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38082 R2 0.04710 0.68936 R3 0.02903 0.11564 0.52651 R4 0.00991 0.08006 0.05038 0.23579 R5 0.00324 0.00904 0.01221 0.00453 0.48753 R6 0.00161 0.00285 0.02252 -0.00117 0.00604 A1 -0.00145 0.00822 -0.01375 0.00174 -0.01111 A2 0.01460 -0.03348 0.02595 0.00538 -0.00143 A3 0.01426 0.03619 0.03586 -0.00993 -0.00479 A4 0.00107 0.05246 0.03171 0.12170 0.00382 A5 0.00220 0.00391 0.01589 0.00255 0.00038 A6 0.01220 0.00245 0.02145 0.00803 -0.00113 A7 0.00357 -0.00462 0.01226 0.00168 0.00213 D1 0.03191 0.03180 0.04545 0.04186 -0.03925 D2 0.01579 0.00829 0.03823 0.02709 -0.00991 D3 -0.00637 0.00549 -0.00121 0.00199 0.00653 D4 -0.00814 0.00205 -0.00430 -0.00528 0.00528 D5 0.00848 0.01054 0.00317 0.01312 -0.00678 D6 0.00672 0.00709 0.00008 0.00585 -0.00802 R6 A1 A2 A3 A4 R6 0.44526 A1 -0.00440 0.13284 A2 -0.00519 -0.03772 0.11408 A3 -0.00793 -0.06612 -0.07460 0.21180 A4 0.00841 0.00346 -0.00888 0.00970 0.25414 A5 -0.00876 -0.00393 0.00216 0.02216 0.00060 A6 0.01687 0.00357 0.02268 -0.01373 0.00964 A7 -0.01604 0.00722 -0.00088 0.01704 -0.00210 D1 0.00033 0.07276 0.02324 0.09227 0.07176 D2 0.00607 0.03586 0.02112 0.03100 0.05561 D3 0.00167 -0.01370 -0.01481 -0.01519 -0.00272 D4 0.00160 -0.01307 -0.01327 -0.01204 -0.00022 D5 -0.00528 0.00957 0.01235 0.01529 0.00364 D6 -0.00535 0.01020 0.01389 0.01844 0.00614 A5 A6 A7 D1 D2 A5 0.12617 A6 -0.03234 0.13040 A7 -0.04155 -0.01883 0.10508 D1 0.05896 0.06742 0.04991 0.50002 D2 0.01306 0.02380 0.01061 0.18342 0.11228 D3 -0.01059 -0.01280 -0.00814 -0.09328 -0.03191 D4 -0.00741 -0.01039 -0.00595 -0.08493 -0.02902 D5 0.01015 0.00831 0.00525 0.08570 0.02769 D6 0.01333 0.01073 0.00744 0.09405 0.03058 D3 D4 D5 D6 D3 0.03926 D4 0.01988 0.03839 D5 -0.02692 -0.01674 0.04153 D6 -0.01779 -0.02674 0.02321 0.04277 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01693 0.04157 0.11464 0.13136 Eigenvalues --- 0.15965 0.16527 0.26736 0.34149 0.37564 Eigenvalues --- 0.43715 0.47623 0.49449 0.793161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.37505156D-06 EMin= 1.03872457D-02 Quartic linear search produced a step of -0.34267. Iteration 1 RMS(Cart)= 0.01240600 RMS(Int)= 0.00016290 Iteration 2 RMS(Cart)= 0.00017258 RMS(Int)= 0.00007202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007202 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05297 0.00009 0.00005 -0.00008 -0.00004 2.05293 R2 2.36865 0.00038 0.00168 -0.00038 0.00131 2.36996 R3 2.52318 -0.00012 -0.00222 0.00124 -0.00098 2.52221 R4 2.72588 -0.00042 0.01010 -0.00151 0.00859 2.73447 R5 1.90159 0.00006 0.00030 -0.00015 0.00014 1.90173 R6 1.90746 0.00010 0.00022 0.00003 0.00025 1.90771 A1 2.08411 0.00012 0.00141 -0.00017 0.00137 2.08548 A2 2.08973 0.00049 -0.00011 -0.00063 -0.00061 2.08912 A3 2.10203 0.00006 0.00040 0.00036 0.00088 2.10291 A4 1.99338 -0.00374 -0.01957 -0.00241 -0.02198 1.97140 A5 2.10065 -0.00006 0.00181 -0.00155 0.00039 2.10104 A6 2.08965 -0.00002 0.00007 0.00058 0.00078 2.09043 A7 2.07250 0.00008 0.00116 -0.00080 0.00049 2.07299 D1 0.47124 -0.01113 0.00000 0.00000 0.00000 0.47124 D2 -2.80041 -0.00523 0.01930 -0.00390 0.01537 -2.78504 D3 0.14329 0.00288 0.00119 0.00093 0.00214 0.14542 D4 3.06665 0.00291 0.01967 -0.00856 0.01111 3.07776 D5 -2.86783 -0.00301 -0.01823 0.00481 -0.01342 -2.88125 D6 0.05554 -0.00298 0.00025 -0.00467 -0.00444 0.05110 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.028334 0.001800 NO RMS Displacement 0.012479 0.001200 NO Predicted change in Energy=-4.663493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.098711 0.684173 0.567241 2 6 0 -0.072446 0.129405 1.485460 3 8 0 0.907536 -0.310164 2.132953 4 8 0 2.110653 0.468751 1.933803 5 7 0 -1.318240 -0.189261 1.843036 6 1 0 -2.085366 -0.030900 1.211225 7 1 0 -1.475037 -0.752005 2.666359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086365 0.000000 3 O 2.023452 1.254127 0.000000 4 O 2.441681 2.254348 1.447017 0.000000 5 N 2.097210 1.334695 2.247832 3.492638 0.000000 6 H 2.386680 2.037830 3.144048 4.286997 1.006353 7 H 2.990917 2.034371 2.481209 3.857985 1.009518 6 7 6 H 0.000000 7 H 1.734909 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): 52.1691972 4.6559369 4.3439751 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0709159244 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= 6.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.003652 -0.008391 -0.001767 Rot= 0.999998 0.000598 -0.000206 -0.001678 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.046772873 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0033 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 1 0.000426170 0.007597893 0.004724920 2 6 0.000068585 -0.012538944 -0.008838529 3 8 -0.002047883 0.008757506 0.009099233 4 8 0.001370685 -0.003810568 -0.004954640 5 7 0.000155825 -0.000047663 0.000001901 6 1 0.000005070 0.000050548 -0.000035854 7 1 0.000021549 -0.000008771 0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538944 RMS 0.004977312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010716669 RMS 0.003012267 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-05 DEPred=-4.66D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.0127D+00 1.0075D-01 Trust test= 9.81D-01 RLast= 3.36D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38091 R2 0.04728 0.68976 R3 0.02931 0.11611 0.52764 R4 0.00981 0.07937 0.04955 0.23128 R5 0.00321 0.00900 0.01205 0.00471 0.48756 R6 0.00165 0.00300 0.02272 -0.00085 0.00601 A1 -0.00124 0.00872 -0.01303 0.00173 -0.01121 A2 0.01451 -0.03368 0.02562 0.00547 -0.00138 A3 0.01420 0.03604 0.03568 -0.00990 -0.00477 A4 -0.00066 0.04699 0.02457 0.10826 0.00495 A5 0.00219 0.00377 0.01574 0.00144 0.00042 A6 0.01224 0.00252 0.02164 0.00801 -0.00116 A7 0.00356 -0.00458 0.01226 0.00200 0.00213 D1 0.03198 0.03120 0.04533 0.03535 -0.03916 D2 0.01592 0.00829 0.03845 0.02412 -0.00990 D3 -0.00632 0.00577 -0.00099 0.00308 0.00649 D4 -0.00810 0.00227 -0.00418 -0.00454 0.00526 D5 0.00841 0.01017 0.00289 0.01165 -0.00672 D6 0.00664 0.00667 -0.00031 0.00403 -0.00795 R6 A1 A2 A3 A4 R6 0.44526 A1 -0.00429 0.13336 A2 -0.00524 -0.03795 0.11418 A3 -0.00796 -0.06627 -0.07454 0.21185 A4 0.00867 -0.00010 -0.00710 0.01081 0.23786 A5 -0.00867 -0.00389 0.00217 0.02216 -0.00299 A6 0.01689 0.00367 0.02263 -0.01375 0.00898 A7 -0.01607 0.00720 -0.00088 0.01704 -0.00098 D1 0.00089 0.07327 0.02311 0.09218 0.04905 D2 0.00638 0.03635 0.02096 0.03088 0.04347 D3 0.00161 -0.01361 -0.01486 -0.01523 -0.00010 D4 0.00156 -0.01299 -0.01330 -0.01208 0.00142 D5 -0.00520 0.00946 0.01241 0.01534 0.00001 D6 -0.00524 0.01008 0.01397 0.01849 0.00154 A5 A6 A7 D1 D2 A5 0.12590 A6 -0.03234 0.13043 A7 -0.04147 -0.01883 0.10506 D1 0.05740 0.06755 0.05032 0.49156 D2 0.01237 0.02389 0.01080 0.17972 0.11083 D3 -0.01032 -0.01280 -0.00822 -0.09174 -0.03114 D4 -0.00722 -0.01039 -0.00599 -0.08393 -0.02849 D5 0.00978 0.00831 0.00535 0.08362 0.02666 D6 0.01287 0.01072 0.00757 0.09143 0.02930 D3 D4 D5 D6 D3 0.03904 D4 0.01975 0.03833 D5 -0.02662 -0.01656 0.04113 D6 -0.01740 -0.02649 0.02268 0.04210 ITU= 1 0 0 Eigenvalues --- 0.01032 0.01688 0.04285 0.11691 0.13152 Eigenvalues --- 0.15980 0.16528 0.26762 0.32251 0.37488 Eigenvalues --- 0.43719 0.47643 0.49452 0.790131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.03894356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00219 -0.00219 Iteration 1 RMS(Cart)= 0.00059939 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05293 -0.00005 -0.00000 -0.00012 -0.00012 2.05281 R2 2.36996 -0.00012 0.00000 0.00005 0.00006 2.37001 R3 2.52221 -0.00018 -0.00000 -0.00030 -0.00030 2.52191 R4 2.73447 -0.00023 0.00002 -0.00070 -0.00068 2.73378 R5 1.90173 0.00003 0.00000 0.00006 0.00006 1.90179 R6 1.90771 0.00000 0.00000 0.00003 0.00003 1.90775 A1 2.08548 -0.00028 0.00000 -0.00075 -0.00075 2.08473 A2 2.08912 0.00061 -0.00000 0.00060 0.00059 2.08971 A3 2.10291 0.00020 0.00000 0.00012 0.00012 2.10303 A4 1.97140 -0.00018 -0.00005 -0.00033 -0.00037 1.97102 A5 2.10104 -0.00004 0.00000 -0.00026 -0.00026 2.10078 A6 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A7 2.07299 0.00004 0.00000 0.00037 0.00037 2.07336 D1 0.47124 -0.01072 0.00000 0.00000 -0.00000 0.47124 D2 -2.78504 -0.00538 0.00003 -0.00031 -0.00027 -2.78531 D3 0.14542 0.00262 0.00000 -0.00142 -0.00141 0.14401 D4 3.07776 0.00263 0.00002 -0.00070 -0.00068 3.07708 D5 -2.88125 -0.00266 -0.00003 -0.00103 -0.00106 -2.88230 D6 0.05110 -0.00265 -0.00001 -0.00032 -0.00033 0.05077 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-3.011724D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2541 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.3347 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.447 -DE/DX = -0.0002 ! ! R5 R(5,6) 1.0064 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.489 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 119.6976 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 120.4879 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 112.9527 -DE/DX = -0.0002 ! ! A5 A(2,5,6) 120.3805 -DE/DX = 0.0 ! ! A6 A(2,5,7) 119.7726 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.7736 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 27.0001 -DE/DX = -0.0107 ! ! D2 D(5,2,3,4) -159.5709 -DE/DX = -0.0054 ! ! D3 D(1,2,5,6) 8.332 -DE/DX = 0.0026 ! ! D4 D(1,2,5,7) 176.3429 -DE/DX = 0.0026 ! ! D5 D(3,2,5,6) -165.0833 -DE/DX = -0.0027 ! ! D6 D(3,2,5,7) 2.9275 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02562066 RMS(Int)= 0.02085558 Iteration 2 RMS(Cart)= 0.00156471 RMS(Int)= 0.02082345 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.02082343 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.02082343 Iteration 1 RMS(Cart)= 0.00839599 RMS(Int)= 0.00696229 Iteration 2 RMS(Cart)= 0.00279598 RMS(Int)= 0.00769742 Iteration 3 RMS(Cart)= 0.00093402 RMS(Int)= 0.00822698 Iteration 4 RMS(Cart)= 0.00031235 RMS(Int)= 0.00842885 Iteration 5 RMS(Cart)= 0.00010450 RMS(Int)= 0.00849888 Iteration 6 RMS(Cart)= 0.00003496 RMS(Int)= 0.00852259 Iteration 7 RMS(Cart)= 0.00001170 RMS(Int)= 0.00853055 Iteration 8 RMS(Cart)= 0.00000391 RMS(Int)= 0.00853322 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00853411 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00853441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.107927 0.704915 0.592039 2 6 0 -0.073649 0.122869 1.491133 3 8 0 0.900398 -0.275950 2.173223 4 8 0 2.122009 0.444068 1.885647 5 7 0 -1.322019 -0.196989 1.837909 6 1 0 -2.083253 -0.042311 1.198057 7 1 0 -1.485601 -0.756601 2.662070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086332 0.000000 3 O 2.022436 1.254221 0.000000 4 O 2.407902 2.253824 1.446879 0.000000 5 N 2.100088 1.334538 2.248957 3.503507 0.000000 6 H 2.393089 2.037569 3.147652 4.288773 1.006386 7 H 2.993391 2.034249 2.482537 3.880630 1.009538 6 7 6 H 0.000000 7 H 1.735147 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): 53.6776276 4.6483824 4.3177693 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0563874834 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= 6.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.004997 -0.130493 0.001348 Rot= 0.999814 0.019124 -0.000661 0.002266 Ang= 2.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.048826086 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0033 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 1 0.000429998 0.003952380 0.002823897 2 6 0.001036928 -0.007041753 -0.003348174 3 8 -0.001396870 0.008039172 0.003046309 4 8 0.000661989 -0.003876438 -0.002378905 5 7 -0.000864870 -0.000951991 -0.000013010 6 1 0.000281151 0.000022644 0.000154944 7 1 -0.000148324 -0.000144015 -0.000285062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039172 RMS 0.002964216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006678188 RMS 0.002059837 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38091 R2 0.04728 0.68976 R3 0.02931 0.11611 0.52764 R4 0.00981 0.07937 0.04955 0.23128 R5 0.00321 0.00900 0.01205 0.00471 0.48756 R6 0.00165 0.00300 0.02272 -0.00085 0.00601 A1 -0.00124 0.00872 -0.01303 0.00173 -0.01121 A2 0.01451 -0.03368 0.02562 0.00547 -0.00138 A3 0.01420 0.03604 0.03568 -0.00990 -0.00477 A4 -0.00066 0.04699 0.02457 0.10826 0.00495 A5 0.00219 0.00377 0.01574 0.00144 0.00042 A6 0.01224 0.00252 0.02164 0.00801 -0.00116 A7 0.00356 -0.00458 0.01226 0.00200 0.00213 D1 0.03198 0.03120 0.04533 0.03535 -0.03916 D2 0.01592 0.00829 0.03845 0.02412 -0.00990 D3 -0.00632 0.00577 -0.00099 0.00308 0.00649 D4 -0.00810 0.00227 -0.00418 -0.00454 0.00526 D5 0.00841 0.01017 0.00289 0.01165 -0.00672 D6 0.00664 0.00667 -0.00031 0.00403 -0.00795 R6 A1 A2 A3 A4 R6 0.44526 A1 -0.00429 0.13336 A2 -0.00524 -0.03795 0.11418 A3 -0.00796 -0.06627 -0.07454 0.21185 A4 0.00867 -0.00010 -0.00710 0.01081 0.23786 A5 -0.00867 -0.00389 0.00217 0.02216 -0.00299 A6 0.01689 0.00367 0.02263 -0.01375 0.00898 A7 -0.01607 0.00720 -0.00088 0.01704 -0.00098 D1 0.00089 0.07327 0.02311 0.09218 0.04905 D2 0.00638 0.03635 0.02096 0.03088 0.04347 D3 0.00161 -0.01361 -0.01486 -0.01523 -0.00010 D4 0.00156 -0.01299 -0.01330 -0.01208 0.00142 D5 -0.00520 0.00946 0.01241 0.01534 0.00001 D6 -0.00524 0.01008 0.01397 0.01849 0.00154 A5 A6 A7 D1 D2 A5 0.12590 A6 -0.03234 0.13043 A7 -0.04147 -0.01883 0.10506 D1 0.05740 0.06755 0.05032 0.49156 D2 0.01237 0.02389 0.01080 0.17972 0.11083 D3 -0.01032 -0.01280 -0.00822 -0.09174 -0.03114 D4 -0.00722 -0.01039 -0.00599 -0.08393 -0.02849 D5 0.00978 0.00831 0.00535 0.08362 0.02666 D6 0.01287 0.01072 0.00757 0.09143 0.02930 D3 D4 D5 D6 D3 0.03904 D4 0.01975 0.03833 D5 -0.02662 -0.01656 0.04113 D6 -0.01740 -0.02649 0.02268 0.04210 ITU= 0 Eigenvalues --- 0.01033 0.01689 0.04284 0.11702 0.13169 Eigenvalues --- 0.15999 0.16543 0.26754 0.32249 0.37484 Eigenvalues --- 0.43713 0.47622 0.49453 0.790131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52661705D-04 EMin= 1.03292876D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01623961 RMS(Int)= 0.00028490 Iteration 2 RMS(Cart)= 0.00031794 RMS(Int)= 0.00006573 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006573 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 -0.00015 0.00000 -0.00011 -0.00011 2.05276 R2 2.37013 -0.00153 0.00000 -0.00258 -0.00258 2.36755 R3 2.52191 0.00090 0.00000 0.00425 0.00425 2.52616 R4 2.73420 -0.00090 0.00000 -0.01206 -0.01206 2.72215 R5 1.90179 -0.00031 0.00000 -0.00072 -0.00072 1.90108 R6 1.90775 -0.00013 0.00000 -0.00031 -0.00031 1.90744 A1 2.08365 -0.00089 0.00000 -0.00264 -0.00278 2.08087 A2 2.09420 0.00047 0.00000 0.00092 0.00078 2.09498 A3 2.10475 0.00049 0.00000 0.00073 0.00059 2.10534 A4 1.97075 0.00238 0.00000 0.02144 0.02144 1.99218 A5 2.10078 -0.00024 0.00000 -0.00311 -0.00320 2.09758 A6 2.09043 0.00028 0.00000 0.00080 0.00072 2.09115 A7 2.07336 -0.00008 0.00000 -0.00206 -0.00215 2.07122 D1 0.31416 -0.00668 0.00000 0.00000 -0.00000 0.31416 D2 -2.86413 -0.00446 0.00000 -0.03111 -0.03108 -2.89521 D3 0.18319 0.00106 0.00000 -0.01226 -0.01228 0.17091 D4 3.11626 0.00089 0.00000 -0.03669 -0.03669 3.07957 D5 -2.92148 -0.00114 0.00000 0.01912 0.01912 -2.90236 D6 0.01159 -0.00132 0.00000 -0.00531 -0.00529 0.00630 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.035884 0.001800 NO RMS Displacement 0.016147 0.001200 NO Predicted change in Energy=-7.637822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.103538 0.704737 0.587704 2 6 0 -0.077104 0.138808 1.497145 3 8 0 0.899131 -0.258289 2.174586 4 8 0 2.133837 0.425079 1.885539 5 7 0 -1.325299 -0.193218 1.841761 6 1 0 -2.082963 -0.052424 1.195098 7 1 0 -1.485330 -0.764693 2.658245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086274 0.000000 3 O 2.019549 1.252855 0.000000 4 O 2.425839 2.262976 1.440499 0.000000 5 N 2.102512 1.336785 2.250132 3.514232 0.000000 6 H 2.392281 2.037467 3.145577 4.299548 1.006007 7 H 2.995140 2.036558 2.485161 3.887287 1.009376 6 7 6 H 0.000000 7 H 1.733577 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): 55.1353741 4.6244687 4.2987155 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0592683793 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= 6.26D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000258 -0.001775 0.004201 Rot= 0.999996 0.001493 -0.000325 0.002370 Ang= 0.32 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) = -245.048896859 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0033 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 1 -0.000035660 0.005049870 0.003146608 2 6 0.000528164 -0.008532779 -0.005851706 3 8 -0.001377174 0.006435016 0.006084641 4 8 0.000375321 -0.002983934 -0.003275742 5 7 0.000426570 -0.000084018 -0.000012431 6 1 0.000037182 0.000154644 -0.000038142 7 1 0.000045597 -0.000038800 -0.000053228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532779 RMS 0.003402099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007239007 RMS 0.002059030 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.08D-05 DEPred=-7.64D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 1.0127D+00 1.7776D-01 Trust test= 9.27D-01 RLast= 5.93D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38087 R2 0.04674 0.68276 R3 0.02901 0.11498 0.53460 R4 0.00930 0.07366 0.05084 0.22730 R5 0.00317 0.00825 0.01104 0.00383 0.48759 R6 0.00161 0.00246 0.02259 -0.00131 0.00595 A1 -0.00151 0.00505 -0.01417 -0.00143 -0.01153 A2 0.01467 -0.03182 0.02540 0.00682 -0.00112 A3 0.01427 0.03728 0.03676 -0.00862 -0.00475 A4 -0.00118 0.04629 0.04026 0.11260 0.00290 A5 0.00209 0.00258 0.01588 0.00057 0.00025 A6 0.01233 0.00376 0.02208 0.00910 -0.00106 A7 0.00366 -0.00384 0.01106 0.00220 0.00237 D1 0.03163 0.02841 0.04945 0.03449 -0.04002 D2 0.01556 0.00371 0.03780 0.02041 -0.01040 D3 -0.00646 0.00358 -0.00246 0.00095 0.00639 D4 -0.00824 -0.00025 -0.00636 -0.00714 0.00522 D5 0.00839 0.01086 0.00568 0.01304 -0.00699 D6 0.00660 0.00703 0.00178 0.00495 -0.00816 R6 A1 A2 A3 A4 R6 0.44521 A1 -0.00458 0.13148 A2 -0.00509 -0.03694 0.11373 A3 -0.00787 -0.06569 -0.07494 0.21173 A4 0.00852 -0.00166 -0.00809 0.01288 0.27277 A5 -0.00876 -0.00454 0.00246 0.02241 -0.00236 A6 0.01699 0.00430 0.02229 -0.01394 0.00964 A7 -0.01600 0.00769 -0.00098 0.01675 -0.00382 D1 0.00065 0.07146 0.02351 0.09324 0.05890 D2 0.00602 0.03395 0.02217 0.03170 0.04323 D3 0.00144 -0.01467 -0.01420 -0.01498 -0.00279 D4 0.00138 -0.01418 -0.01250 -0.01185 -0.00274 D5 -0.00516 0.00962 0.01203 0.01554 0.00600 D6 -0.00523 0.01011 0.01372 0.01867 0.00605 A5 A6 A7 D1 D2 A5 0.12571 A6 -0.03212 0.13021 A7 -0.04141 -0.01901 0.10523 D1 0.05714 0.06820 0.04977 0.49338 D2 0.01159 0.02471 0.01127 0.17796 0.10783 D3 -0.01074 -0.01245 -0.00778 -0.09333 -0.03259 D4 -0.00773 -0.01001 -0.00540 -0.08607 -0.03017 D5 0.01002 0.00828 0.00478 0.08561 0.02714 D6 0.01303 0.01073 0.00716 0.09287 0.02956 D3 D4 D5 D6 D3 0.03853 D4 0.01924 0.03786 D5 -0.02683 -0.01698 0.04206 D6 -0.01761 -0.02687 0.02340 0.04265 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01610 0.04328 0.11908 0.13672 Eigenvalues --- 0.15748 0.16534 0.26879 0.33784 0.37641 Eigenvalues --- 0.43800 0.47981 0.49598 0.786651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.16629305D-06 EMin= 1.06606958D-02 Quartic linear search produced a step of -0.06955. Iteration 1 RMS(Cart)= 0.00300363 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 -0.00001 0.00001 -0.00003 -0.00002 2.05274 R2 2.36755 -0.00036 0.00018 -0.00022 -0.00004 2.36751 R3 2.52616 -0.00051 -0.00030 -0.00044 -0.00074 2.52542 R4 2.72215 -0.00044 0.00084 -0.00039 0.00044 2.72259 R5 1.90108 0.00002 0.00005 -0.00001 0.00004 1.90111 R6 1.90744 -0.00003 0.00002 -0.00003 -0.00001 1.90743 A1 2.08087 -0.00015 0.00019 -0.00101 -0.00081 2.08006 A2 2.09498 0.00027 -0.00005 0.00034 0.00030 2.09528 A3 2.10534 0.00009 -0.00004 0.00050 0.00047 2.10582 A4 1.99218 -0.00106 -0.00149 -0.00228 -0.00377 1.98841 A5 2.09758 -0.00011 0.00022 -0.00079 -0.00056 2.09702 A6 2.09115 0.00002 -0.00005 0.00047 0.00043 2.09158 A7 2.07122 0.00009 0.00015 0.00047 0.00062 2.07184 D1 0.31416 -0.00724 0.00000 0.00000 0.00000 0.31416 D2 -2.89521 -0.00371 0.00216 -0.00283 -0.00067 -2.89588 D3 0.17091 0.00168 0.00085 -0.00691 -0.00605 0.16485 D4 3.07957 0.00171 0.00255 -0.00609 -0.00354 3.07603 D5 -2.90236 -0.00186 -0.00133 -0.00401 -0.00534 -2.90769 D6 0.00630 -0.00183 0.00037 -0.00319 -0.00282 0.00348 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.006575 0.001800 NO RMS Displacement 0.003004 0.001200 NO Predicted change in Energy=-2.959965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.105107 0.702355 0.588056 2 6 0 -0.076790 0.137822 1.498102 3 8 0 0.899143 -0.258471 2.176407 4 8 0 2.131701 0.427417 1.883021 5 7 0 -1.324962 -0.193707 1.841762 6 1 0 -2.082334 -0.048945 1.195603 7 1 0 -1.486054 -0.766470 2.657126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086263 0.000000 3 O 2.019043 1.252833 0.000000 4 O 2.420662 2.260411 1.440735 0.000000 5 N 2.102333 1.336393 2.250072 3.512266 0.000000 6 H 2.391331 2.036810 3.145644 4.296225 1.006026 7 H 2.995045 2.036445 2.485622 3.887513 1.009370 6 7 6 H 0.000000 7 H 1.733910 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): 55.0056075 4.6298467 4.3023878 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0838327301 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= 6.26D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.001490 -0.003614 0.000201 Rot= 1.000000 0.000524 -0.000123 -0.000308 Ang= 0.07 deg. 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) = -245.048900647 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0033 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 1 -0.000080642 0.005101816 0.003178021 2 6 0.000531012 -0.008641014 -0.005836314 3 8 -0.001400769 0.006584821 0.005814763 4 8 0.000750019 -0.003018590 -0.003100727 5 7 0.000176215 -0.000122331 -0.000044923 6 1 0.000019819 0.000072404 0.000009782 7 1 0.000004348 0.000022895 -0.000020603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641014 RMS 0.003406043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007230243 RMS 0.002036153 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.79D-06 DEPred=-2.96D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.0127D+00 3.0437D-02 Trust test= 1.28D+00 RLast= 1.01D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38087 R2 0.04521 0.66850 R3 0.02714 0.09802 0.51454 R4 0.00745 0.05858 0.03301 0.21168 R5 0.00325 0.00776 0.01039 0.00312 0.48767 R6 0.00153 0.00033 0.02001 -0.00377 0.00600 A1 -0.00193 0.00116 -0.01879 -0.00553 -0.01167 A2 0.01494 -0.02902 0.02873 0.00983 -0.00105 A3 0.01439 0.03808 0.03771 -0.00782 -0.00469 A4 -0.00547 0.02186 0.01196 0.08918 0.00071 A5 0.00163 -0.00051 0.01225 -0.00252 0.00004 A6 0.01243 0.00609 0.02491 0.01178 -0.00110 A7 0.00407 -0.00070 0.01475 0.00541 0.00254 D1 0.03121 0.01574 0.03409 0.01976 -0.03973 D2 0.01498 -0.00735 0.02444 0.00786 -0.01031 D3 -0.00685 0.00070 -0.00586 -0.00198 0.00622 D4 -0.00868 0.00004 -0.00586 -0.00617 0.00486 D5 0.00815 0.00561 -0.00066 0.00702 -0.00691 D6 0.00633 0.00495 -0.00066 0.00283 -0.00828 R6 A1 A2 A3 A4 R6 0.44503 A1 -0.00517 0.13043 A2 -0.00470 -0.03617 0.11319 A3 -0.00772 -0.06547 -0.07510 0.21170 A4 0.00333 -0.00823 -0.00294 0.01390 0.24855 A5 -0.00934 -0.00538 0.00309 0.02256 -0.00634 A6 0.01719 0.00494 0.02186 -0.01411 0.01523 A7 -0.01547 0.00854 -0.00161 0.01659 0.00078 D1 -0.00038 0.06794 0.02580 0.09415 0.02754 D2 0.00492 0.03089 0.02421 0.03246 0.01806 D3 0.00093 -0.01545 -0.01361 -0.01484 -0.00682 D4 0.00099 -0.01406 -0.01246 -0.01197 0.00258 D5 -0.00564 0.00816 0.01299 0.01591 -0.00636 D6 -0.00558 0.00955 0.01414 0.01878 0.00305 A5 A6 A7 D1 D2 A5 0.12514 A6 -0.03149 0.12998 A7 -0.04079 -0.01959 0.10457 D1 0.05366 0.06939 0.05297 0.48758 D2 0.00872 0.02595 0.01397 0.17161 0.10148 D3 -0.01130 -0.01189 -0.00718 -0.09641 -0.03516 D4 -0.00730 -0.00961 -0.00567 -0.08854 -0.03168 D5 0.00862 0.00883 0.00608 0.08287 0.02429 D6 0.01262 0.01111 0.00759 0.09074 0.02776 D3 D4 D5 D6 D3 0.03800 D4 0.01956 0.03922 D5 -0.02808 -0.01784 0.04081 D6 -0.01801 -0.02668 0.02254 0.04237 ITU= 1 1 0 Eigenvalues --- 0.00952 0.01469 0.04337 0.11973 0.13929 Eigenvalues --- 0.15158 0.16534 0.26898 0.31434 0.37453 Eigenvalues --- 0.43770 0.47635 0.49394 0.741761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36038664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73281 -0.73281 Iteration 1 RMS(Cart)= 0.00171894 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05274 -0.00002 -0.00001 -0.00004 -0.00006 2.05268 R2 2.36751 -0.00017 -0.00003 -0.00009 -0.00012 2.36739 R3 2.52542 -0.00019 -0.00054 0.00012 -0.00042 2.52500 R4 2.72259 -0.00016 0.00033 -0.00045 -0.00013 2.72246 R5 1.90111 -0.00001 0.00003 -0.00004 -0.00001 1.90110 R6 1.90743 -0.00003 -0.00001 -0.00005 -0.00006 1.90737 A1 2.08006 -0.00011 -0.00059 0.00011 -0.00048 2.07958 A2 2.09528 0.00024 0.00022 -0.00003 0.00018 2.09546 A3 2.10582 0.00008 0.00035 -0.00015 0.00019 2.10601 A4 1.98841 -0.00022 -0.00276 0.00166 -0.00110 1.98731 A5 2.09702 -0.00004 -0.00041 0.00039 -0.00002 2.09700 A6 2.09158 0.00002 0.00031 0.00041 0.00072 2.09230 A7 2.07184 0.00002 0.00046 0.00027 0.00072 2.07255 D1 0.31416 -0.00723 0.00000 0.00000 -0.00000 0.31416 D2 -2.89588 -0.00369 -0.00049 -0.00122 -0.00171 -2.89759 D3 0.16485 0.00173 -0.00444 -0.00282 -0.00726 0.15760 D4 3.07603 0.00178 -0.00260 0.00257 -0.00003 3.07600 D5 -2.90769 -0.00183 -0.00391 -0.00159 -0.00550 -2.91320 D6 0.00348 -0.00178 -0.00207 0.00379 0.00172 0.00520 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004609 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-6.483671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.105729 0.701072 0.588045 2 6 0 -0.076664 0.137465 1.498530 3 8 0 0.899229 -0.258084 2.177208 4 8 0 2.130938 0.428451 1.882111 5 7 0 -1.324583 -0.195237 1.841106 6 1 0 -2.082273 -0.046506 1.196232 7 1 0 -1.486563 -0.767160 2.656846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086233 0.000000 3 O 2.018679 1.252769 0.000000 4 O 2.418760 2.259494 1.440666 0.000000 5 N 2.102219 1.336171 2.249945 3.511594 0.000000 6 H 2.390840 2.036590 3.145860 4.295016 1.006021 7 H 2.995169 2.036630 2.486205 3.887932 1.009339 6 7 6 H 0.000000 7 H 1.734245 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): 54.9933824 4.6318100 4.3036372 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0973958392 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= 6.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000057 -0.001970 -0.000159 Rot= 1.000000 0.000226 0.000021 -0.000260 Ang= 0.04 deg. 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) = -245.048901474 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0033 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 1 -0.000119029 0.005164019 0.003184300 2 6 0.000547811 -0.008738188 -0.005904829 3 8 -0.001401601 0.006583604 0.005806571 4 8 0.000931017 -0.002995102 -0.003055782 5 7 0.000025327 -0.000071173 -0.000059823 6 1 0.000021755 0.000017614 0.000042378 7 1 -0.000005281 0.000039227 -0.000012814 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738188 RMS 0.003426490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007242179 RMS 0.002037730 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.27D-07 DEPred=-6.48D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.57D-03 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38063 R2 0.04413 0.67463 R3 0.02594 0.09829 0.50954 R4 0.00651 0.06561 0.03366 0.21944 R5 0.00271 0.00076 0.00396 -0.00405 0.48878 R6 0.00103 -0.00437 0.01529 -0.00850 0.00601 A1 -0.00204 0.00507 -0.01624 -0.00124 -0.01353 A2 0.01527 -0.02888 0.03005 0.00984 0.00027 A3 0.01481 0.04112 0.04146 -0.00469 -0.00461 A4 -0.00554 0.04402 0.02163 0.11161 -0.01153 A5 0.00202 0.00776 0.01928 0.00615 -0.00206 A6 0.01321 0.01195 0.03165 0.01769 -0.00053 A7 0.00462 0.00178 0.01903 0.00796 0.00390 D1 0.03294 0.03010 0.05509 0.03571 -0.03993 D2 0.01488 -0.00420 0.02894 0.01199 -0.01214 D3 -0.00778 -0.00244 -0.01214 -0.00514 0.00406 D4 -0.00900 0.00287 -0.00666 -0.00343 0.00290 D5 0.00817 0.00485 0.00005 0.00653 -0.00716 D6 0.00695 0.01016 0.00552 0.00824 -0.00832 R6 A1 A2 A3 A4 R6 0.44452 A1 -0.00618 0.13188 A2 -0.00367 -0.03665 0.11287 A3 -0.00723 -0.06498 -0.07582 0.21141 A4 -0.00351 0.00187 -0.00506 0.01867 0.29459 A5 -0.00999 -0.00293 0.00169 0.02282 0.01029 A6 0.01832 0.00590 0.02043 -0.01502 0.02321 A7 -0.01411 0.00839 -0.00248 0.01555 0.00332 D1 0.00176 0.06955 0.02230 0.09298 0.05866 D2 0.00412 0.03155 0.02375 0.03311 0.03108 D3 -0.00122 -0.01503 -0.01238 -0.01342 -0.00908 D4 -0.00045 -0.01230 -0.01256 -0.01138 0.00809 D5 -0.00569 0.00775 0.01312 0.01629 -0.00541 D6 -0.00492 0.01047 0.01295 0.01833 0.01176 A5 A6 A7 D1 D2 A5 0.12843 A6 -0.03136 0.12790 A7 -0.04202 -0.02174 0.10276 D1 0.05490 0.06509 0.04717 0.47853 D2 0.01068 0.02666 0.01331 0.17218 0.10114 D3 -0.00925 -0.00866 -0.00463 -0.08925 -0.03475 D4 -0.00460 -0.00794 -0.00487 -0.08522 -0.03054 D5 0.00860 0.00904 0.00615 0.08462 0.02447 D6 0.01325 0.00976 0.00591 0.08865 0.02869 D3 D4 D5 D6 D3 0.03460 D4 0.01916 0.04102 D5 -0.02872 -0.01880 0.04158 D6 -0.01565 -0.02545 0.02299 0.04170 ITU= 0 1 1 0 Eigenvalues --- 0.00579 0.01658 0.04236 0.11947 0.13976 Eigenvalues --- 0.15588 0.16538 0.26895 0.35172 0.38005 Eigenvalues --- 0.43870 0.47597 0.49385 0.753581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.43695846D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29665 -1.69858 0.40193 Iteration 1 RMS(Cart)= 0.00142009 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 -0.00001 -0.00007 0.00004 -0.00003 2.05265 R2 2.36739 -0.00001 -0.00014 0.00012 -0.00002 2.36737 R3 2.52500 -0.00004 -0.00025 -0.00001 -0.00026 2.52474 R4 2.72246 -0.00001 -0.00035 0.00041 0.00007 2.72253 R5 1.90110 -0.00004 -0.00003 -0.00012 -0.00015 1.90096 R6 1.90737 -0.00003 -0.00007 -0.00006 -0.00013 1.90724 A1 2.07958 -0.00007 -0.00030 0.00021 -0.00009 2.07949 A2 2.09546 0.00021 0.00012 -0.00018 -0.00006 2.09540 A3 2.10601 0.00008 0.00006 0.00002 0.00008 2.10609 A4 1.98731 0.00005 0.00008 -0.00011 -0.00003 1.98728 A5 2.09700 0.00001 0.00019 0.00031 0.00048 2.09748 A6 2.09230 0.00001 0.00076 -0.00002 0.00072 2.09301 A7 2.07255 -0.00001 0.00068 -0.00006 0.00059 2.07315 D1 0.31416 -0.00724 -0.00000 0.00000 -0.00000 0.31416 D2 -2.89759 -0.00366 -0.00195 0.00077 -0.00118 -2.89877 D3 0.15760 0.00178 -0.00697 0.00032 -0.00666 0.15094 D4 3.07600 0.00182 0.00139 0.00146 0.00285 3.07885 D5 -2.91320 -0.00183 -0.00499 -0.00048 -0.00547 -2.91867 D6 0.00520 -0.00178 0.00337 0.00067 0.00404 0.00924 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003756 0.001800 NO RMS Displacement 0.001420 0.001200 NO Predicted change in Energy=-1.515394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.105791 0.700533 0.587912 2 6 0 -0.076552 0.137032 1.498454 3 8 0 0.899429 -0.257914 2.177339 4 8 0 2.130861 0.429192 1.882242 5 7 0 -1.324182 -0.197225 1.840037 6 1 0 -2.082584 -0.044680 1.197015 7 1 0 -1.486951 -0.766938 2.657078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086218 0.000000 3 O 2.018604 1.252759 0.000000 4 O 2.418641 2.259495 1.440701 0.000000 5 N 2.102049 1.336035 2.249867 3.511623 0.000000 6 H 2.390676 2.036676 3.146252 4.295021 1.005943 7 H 2.995288 2.036860 2.486778 3.888401 1.009269 6 7 6 H 0.000000 7 H 1.734422 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): 55.0094209 4.6317865 4.3034864 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0990010544 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= 6.24D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.001027 -0.000782 -0.000439 Rot= 1.000000 -0.000003 0.000112 -0.000264 Ang= -0.03 deg. 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) = -245.048901793 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0033 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 1 -0.000126154 0.005186418 0.003181015 2 6 0.000595495 -0.008765676 -0.005945964 3 8 -0.001409892 0.006564716 0.005834836 4 8 0.000947251 -0.002983107 -0.003062160 5 7 -0.000008275 -0.000011687 -0.000027021 6 1 0.000004600 -0.000000616 0.000015529 7 1 -0.000003024 0.000009951 0.000003765 ------------------------------------------------------------------- Cartesian Forces: Max 0.008765676 RMS 0.003435687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007249990 RMS 0.002039823 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.19D-07 DEPred=-1.52D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.01D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38089 R2 0.04632 0.68277 R3 0.02754 0.10770 0.51706 R4 0.00870 0.07311 0.04277 0.22628 R5 0.00202 0.00218 0.00175 -0.00226 0.48468 R6 0.00101 -0.00111 0.01616 -0.00504 0.00325 A1 -0.00093 0.00813 -0.01133 0.00151 -0.01153 A2 0.01515 -0.02957 0.02949 0.00917 0.00042 A3 0.01528 0.04136 0.04344 -0.00464 -0.00269 A4 -0.00157 0.05050 0.03624 0.11667 -0.00256 A5 0.00359 0.01057 0.02556 0.00840 0.00181 A6 0.01378 0.01099 0.03345 0.01642 0.00259 A7 0.00491 0.00163 0.02009 0.00767 0.00527 D1 0.03574 0.03215 0.06631 0.03673 -0.02991 D2 0.01608 -0.00127 0.03404 0.01456 -0.00982 D3 -0.00761 0.00183 -0.01077 -0.00079 0.00084 D4 -0.00858 0.00375 -0.00515 -0.00271 0.00365 D5 0.00843 0.00633 0.00135 0.00798 -0.00743 D6 0.00746 0.00825 0.00696 0.00605 -0.00461 R6 A1 A2 A3 A4 R6 0.44320 A1 -0.00388 0.13251 A2 -0.00374 -0.03700 0.11291 A3 -0.00575 -0.06557 -0.07596 0.21056 A4 0.00559 0.00219 -0.00608 0.01577 0.28567 A5 -0.00629 -0.00301 0.00125 0.02143 0.00666 A6 0.02048 0.00446 0.02031 -0.01644 0.01643 A7 -0.01314 0.00782 -0.00255 0.01493 0.00069 D1 0.00988 0.06698 0.02154 0.08879 0.04412 D2 0.00665 0.03201 0.02339 0.03238 0.03051 D3 -0.00256 -0.01210 -0.01251 -0.01159 0.00129 D4 0.00042 -0.01211 -0.01267 -0.01159 0.00761 D5 -0.00551 0.00847 0.01303 0.01657 -0.00313 D6 -0.00253 0.00845 0.01287 0.01656 0.00318 A5 A6 A7 D1 D2 A5 0.12679 A6 -0.03423 0.12553 A7 -0.04317 -0.02276 0.10232 D1 0.04813 0.05762 0.04396 0.45752 D2 0.01029 0.02496 0.01265 0.16883 0.10140 D3 -0.00470 -0.00618 -0.00343 -0.07939 -0.03155 D4 -0.00475 -0.00852 -0.00508 -0.08628 -0.03045 D5 0.00954 0.00927 0.00629 0.08623 0.02524 D6 0.00949 0.00693 0.00463 0.07933 0.02634 D3 D4 D5 D6 D3 0.03323 D4 0.02016 0.04105 D5 -0.02844 -0.01858 0.04181 D6 -0.01299 -0.02621 0.02316 0.03845 ITU= 0 0 1 1 0 Eigenvalues --- 0.00363 0.01642 0.04280 0.11927 0.13674 Eigenvalues --- 0.15810 0.16538 0.26832 0.34827 0.37802 Eigenvalues --- 0.43809 0.47802 0.48611 0.776201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.25580638D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.48382 -0.67434 0.19051 0.00000 Iteration 1 RMS(Cart)= 0.00046435 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00000 -0.00000 0.00002 0.00001 2.05267 R2 2.36737 0.00001 0.00001 -0.00001 0.00001 2.36738 R3 2.52474 0.00000 -0.00004 0.00000 -0.00004 2.52470 R4 2.72253 0.00001 0.00006 0.00001 0.00006 2.72259 R5 1.90096 -0.00001 -0.00007 0.00001 -0.00006 1.90090 R6 1.90724 -0.00000 -0.00005 0.00003 -0.00002 1.90722 A1 2.07949 -0.00006 0.00005 0.00003 0.00008 2.07957 A2 2.09540 0.00021 -0.00006 -0.00003 -0.00009 2.09531 A3 2.10609 0.00007 0.00000 -0.00000 0.00000 2.10609 A4 1.98728 0.00004 0.00020 -0.00007 0.00013 1.98741 A5 2.09748 0.00001 0.00024 0.00001 0.00024 2.09772 A6 2.09301 -0.00000 0.00021 -0.00001 0.00019 2.09321 A7 2.07315 -0.00001 0.00015 0.00001 0.00016 2.07330 D1 0.31416 -0.00725 -0.00000 0.00000 0.00000 0.31416 D2 -2.89877 -0.00365 -0.00024 0.00002 -0.00022 -2.89899 D3 0.15094 0.00180 -0.00184 0.00002 -0.00183 0.14911 D4 3.07885 0.00182 0.00138 0.00003 0.00141 3.08025 D5 -2.91867 -0.00181 -0.00160 -0.00002 -0.00161 -2.92028 D6 0.00924 -0.00180 0.00163 -0.00001 0.00162 0.01086 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-2.046847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2528 -DE/DX = 0.0 ! ! R3 R(2,5) 1.336 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4407 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0059 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.1459 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 120.0576 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 120.6699 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 113.8628 -DE/DX = 0.0 ! ! A5 A(2,5,6) 120.1766 -DE/DX = 0.0 ! ! A6 A(2,5,7) 119.9208 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.7826 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 17.9999 -DE/DX = -0.0072 ! ! D2 D(5,2,3,4) -166.0874 -DE/DX = -0.0037 ! ! D3 D(1,2,5,6) 8.6481 -DE/DX = 0.0018 ! ! D4 D(1,2,5,7) 176.4049 -DE/DX = 0.0018 ! ! D5 D(3,2,5,6) -167.2274 -DE/DX = -0.0018 ! ! D6 D(3,2,5,7) 0.5295 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02453505 RMS(Int)= 0.02089979 Iteration 2 RMS(Cart)= 0.00159418 RMS(Int)= 0.02086825 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.02086824 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.02086824 Iteration 1 RMS(Cart)= 0.00811465 RMS(Int)= 0.00700149 Iteration 2 RMS(Cart)= 0.00271604 RMS(Int)= 0.00774194 Iteration 3 RMS(Cart)= 0.00091055 RMS(Int)= 0.00827680 Iteration 4 RMS(Cart)= 0.00030543 RMS(Int)= 0.00848131 Iteration 5 RMS(Cart)= 0.00010247 RMS(Int)= 0.00855247 Iteration 6 RMS(Cart)= 0.00003438 RMS(Int)= 0.00857663 Iteration 7 RMS(Cart)= 0.00001154 RMS(Int)= 0.00858476 Iteration 8 RMS(Cart)= 0.00000387 RMS(Int)= 0.00858750 Iteration 9 RMS(Cart)= 0.00000130 RMS(Int)= 0.00858841 Iteration 10 RMS(Cart)= 0.00000044 RMS(Int)= 0.00858872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.108912 0.722610 0.608718 2 6 0 -0.076972 0.132437 1.501515 3 8 0 0.892233 -0.218725 2.213492 4 8 0 2.141018 0.397249 1.842743 5 7 0 -1.325978 -0.205262 1.834499 6 1 0 -2.079912 -0.058519 1.184949 7 1 0 -1.493490 -0.769790 2.654162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086252 0.000000 3 O 2.018664 1.252831 0.000000 4 O 2.399611 2.259655 1.440951 0.000000 5 N 2.102949 1.336015 2.250395 3.518969 0.000000 6 H 2.394401 2.036774 3.149161 4.296122 1.005915 7 H 2.996463 2.036942 2.487878 3.902566 1.009257 6 7 6 H 0.000000 7 H 1.734470 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): 56.0518370 4.6258566 4.2863518 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0788596484 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= 6.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= -0.000011 -0.125966 0.001378 Rot= 0.999826 0.018463 0.000009 0.002600 Ang= 2.14 deg. 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) = -245.050124310 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0033 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 1 0.000276570 0.001439519 0.001101832 2 6 0.000660539 -0.002521187 -0.000726016 3 8 -0.000600293 0.004267998 0.000731760 4 8 0.000210423 -0.002200146 -0.000914930 5 7 -0.000636413 -0.000898705 -0.000105662 6 1 0.000172499 0.000140833 0.000181969 7 1 -0.000083325 -0.000228313 -0.000268953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267998 RMS 0.001326545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086620 RMS 0.001053912 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38089 R2 0.04632 0.68277 R3 0.02754 0.10770 0.51706 R4 0.00870 0.07311 0.04277 0.22628 R5 0.00202 0.00218 0.00175 -0.00226 0.48468 R6 0.00101 -0.00111 0.01616 -0.00504 0.00325 A1 -0.00093 0.00813 -0.01133 0.00151 -0.01153 A2 0.01515 -0.02957 0.02949 0.00917 0.00042 A3 0.01528 0.04136 0.04344 -0.00464 -0.00269 A4 -0.00157 0.05050 0.03624 0.11667 -0.00256 A5 0.00359 0.01057 0.02556 0.00840 0.00181 A6 0.01378 0.01099 0.03345 0.01642 0.00259 A7 0.00491 0.00163 0.02009 0.00767 0.00527 D1 0.03574 0.03215 0.06631 0.03673 -0.02991 D2 0.01608 -0.00127 0.03404 0.01456 -0.00982 D3 -0.00761 0.00183 -0.01077 -0.00079 0.00084 D4 -0.00858 0.00375 -0.00515 -0.00271 0.00365 D5 0.00843 0.00633 0.00135 0.00798 -0.00743 D6 0.00746 0.00825 0.00696 0.00605 -0.00461 R6 A1 A2 A3 A4 R6 0.44320 A1 -0.00388 0.13251 A2 -0.00374 -0.03700 0.11291 A3 -0.00575 -0.06557 -0.07596 0.21056 A4 0.00559 0.00219 -0.00608 0.01577 0.28567 A5 -0.00629 -0.00301 0.00125 0.02143 0.00666 A6 0.02048 0.00446 0.02031 -0.01644 0.01643 A7 -0.01314 0.00782 -0.00255 0.01493 0.00069 D1 0.00988 0.06698 0.02154 0.08879 0.04412 D2 0.00665 0.03201 0.02339 0.03238 0.03051 D3 -0.00256 -0.01210 -0.01251 -0.01159 0.00129 D4 0.00042 -0.01211 -0.01267 -0.01159 0.00761 D5 -0.00551 0.00847 0.01303 0.01657 -0.00313 D6 -0.00253 0.00845 0.01287 0.01656 0.00318 A5 A6 A7 D1 D2 A5 0.12679 A6 -0.03423 0.12553 A7 -0.04317 -0.02276 0.10232 D1 0.04813 0.05762 0.04396 0.45752 D2 0.01029 0.02496 0.01265 0.16883 0.10140 D3 -0.00470 -0.00618 -0.00343 -0.07939 -0.03155 D4 -0.00475 -0.00852 -0.00508 -0.08628 -0.03045 D5 0.00954 0.00927 0.00629 0.08623 0.02524 D6 0.00949 0.00693 0.00463 0.07933 0.02634 D3 D4 D5 D6 D3 0.03323 D4 0.02016 0.04105 D5 -0.02844 -0.01858 0.04181 D6 -0.01299 -0.02621 0.02316 0.03845 ITU= 0 Eigenvalues --- 0.00363 0.01640 0.04267 0.11957 0.13674 Eigenvalues --- 0.15810 0.16551 0.26829 0.34824 0.37798 Eigenvalues --- 0.43804 0.47770 0.48613 0.776201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08511995D-04 EMin= 3.63153391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01218501 RMS(Int)= 0.00019443 Iteration 2 RMS(Cart)= 0.00024546 RMS(Int)= 0.00006924 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006924 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05272 -0.00008 0.00000 -0.00016 -0.00016 2.05256 R2 2.36751 -0.00099 0.00000 -0.00163 -0.00163 2.36588 R3 2.52470 0.00071 0.00000 0.00173 0.00173 2.52643 R4 2.72300 -0.00052 0.00000 -0.00627 -0.00627 2.71674 R5 1.90090 -0.00023 0.00000 -0.00110 -0.00110 1.89981 R6 1.90722 -0.00008 0.00000 -0.00052 -0.00052 1.90670 A1 2.07943 -0.00064 0.00000 -0.00287 -0.00302 2.07641 A2 2.09689 0.00030 0.00000 0.00137 0.00122 2.09811 A3 2.10684 0.00034 0.00000 0.00167 0.00152 2.10836 A4 1.98712 0.00140 0.00000 0.01146 0.01146 1.99858 A5 2.09772 -0.00014 0.00000 -0.00041 -0.00049 2.09723 A6 2.09320 0.00018 0.00000 0.00339 0.00331 2.09651 A7 2.07331 -0.00006 0.00000 0.00126 0.00118 2.07449 D1 0.15708 -0.00309 0.00000 0.00000 -0.00000 0.15708 D2 -2.97826 -0.00258 0.00000 -0.03252 -0.03248 -3.01074 D3 0.18837 0.00011 0.00000 -0.05006 -0.05008 0.13829 D4 3.11951 -0.00001 0.00000 -0.02669 -0.02670 3.09281 D5 -2.95954 -0.00040 0.00000 -0.01723 -0.01722 -2.97676 D6 -0.02840 -0.00053 0.00000 0.00613 0.00616 -0.02224 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.029377 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in Energy=-5.433620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.108073 0.716038 0.603652 2 6 0 -0.079045 0.142638 1.506956 3 8 0 0.891867 -0.203180 2.217704 4 8 0 2.147124 0.387832 1.841097 5 7 0 -1.326441 -0.210986 1.833039 6 1 0 -2.081223 -0.053031 1.188018 7 1 0 -1.494544 -0.779312 2.649611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086167 0.000000 3 O 2.016050 1.251968 0.000000 4 O 2.407637 2.264420 1.437636 0.000000 5 N 2.104423 1.336928 2.251426 3.524812 0.000000 6 H 2.392900 2.036842 3.149931 4.301139 1.005335 7 H 2.998400 2.039434 2.492676 3.908666 1.008982 6 7 6 H 0.000000 7 H 1.734339 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): 56.9048789 4.6125339 4.2756361 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0826330054 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= 5.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.003446 -0.013011 0.002033 Rot= 0.999997 0.002463 0.000272 0.000428 Ang= 0.29 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) = -245.050177946 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0033 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 1 -0.000213501 0.002463441 0.001457731 2 6 0.000683408 -0.004205813 -0.002857440 3 8 -0.000810401 0.003307477 0.002890782 4 8 0.000132892 -0.001570263 -0.001495359 5 7 0.000252037 -0.000050410 0.000091629 6 1 -0.000073695 0.000120901 -0.000065690 7 1 0.000029260 -0.000065332 -0.000021653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205813 RMS 0.001680939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003520338 RMS 0.001010317 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-05 DEPred=-5.43D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.0127D+00 2.0814D-01 Trust test= 9.87D-01 RLast= 6.94D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38098 R2 0.04647 0.67917 R3 0.02701 0.10768 0.52007 R4 0.00875 0.07102 0.04297 0.22509 R5 0.00225 0.00254 0.00036 -0.00215 0.48529 R6 0.00106 -0.00115 0.01589 -0.00508 0.00338 A1 -0.00070 0.00618 -0.01215 0.00032 -0.01096 A2 0.01508 -0.02897 0.02976 0.00953 0.00023 A3 0.01499 0.04077 0.04521 -0.00485 -0.00345 A4 -0.00304 0.04802 0.04514 0.11584 -0.00643 A5 0.00355 0.00938 0.02607 0.00774 0.00169 A6 0.01365 0.01070 0.03426 0.01631 0.00224 A7 0.00493 0.00118 0.02005 0.00741 0.00533 D1 0.03549 0.03217 0.06773 0.03683 -0.03057 D2 0.01641 -0.00279 0.03249 0.01357 -0.00896 D3 -0.00740 -0.00049 -0.01142 -0.00217 0.00136 D4 -0.00830 0.00135 -0.00620 -0.00417 0.00437 D5 0.00816 0.00695 0.00271 0.00842 -0.00812 D6 0.00726 0.00879 0.00793 0.00643 -0.00511 R6 A1 A2 A3 A4 R6 0.44322 A1 -0.00383 0.13166 A2 -0.00376 -0.03675 0.11283 A3 -0.00592 -0.06636 -0.07570 0.21151 A4 0.00476 -0.00155 -0.00487 0.02062 0.31038 A5 -0.00635 -0.00380 0.00150 0.02153 0.00735 A6 0.02040 0.00409 0.02043 -0.01601 0.01863 A7 -0.01314 0.00759 -0.00248 0.01484 0.00029 D1 0.00975 0.06661 0.02167 0.08963 0.04834 D2 0.00677 0.03160 0.02351 0.03123 0.02492 D3 -0.00253 -0.01319 -0.01217 -0.01234 -0.00219 D4 0.00049 -0.01314 -0.01236 -0.01259 0.00290 D5 -0.00563 0.00844 0.01305 0.01747 0.00134 D6 -0.00261 0.00849 0.01286 0.01722 0.00643 A5 A6 A7 D1 D2 A5 0.12648 A6 -0.03419 0.12573 A7 -0.04332 -0.02281 0.10227 D1 0.04838 0.05801 0.04395 0.45819 D2 0.00952 0.02442 0.01248 0.16811 0.10155 D3 -0.00558 -0.00653 -0.00370 -0.07968 -0.03220 D4 -0.00573 -0.00899 -0.00537 -0.08676 -0.03094 D5 0.00998 0.00969 0.00635 0.08687 0.02480 D6 0.00983 0.00723 0.00469 0.07979 0.02607 D3 D4 D5 D6 D3 0.03186 D4 0.01883 0.03980 D5 -0.02833 -0.01864 0.04233 D6 -0.01285 -0.02618 0.02351 0.03868 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.01517 0.04469 0.12079 0.14203 Eigenvalues --- 0.15729 0.16539 0.27010 0.35556 0.38150 Eigenvalues --- 0.43889 0.48140 0.48631 0.774901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00249931D-06 EMin= 3.46586789D-03 Quartic linear search produced a step of -0.00840. Iteration 1 RMS(Cart)= 0.00367264 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05256 0.00005 0.00000 0.00011 0.00011 2.05267 R2 2.36588 -0.00021 0.00001 -0.00015 -0.00013 2.36574 R3 2.52643 -0.00019 -0.00001 -0.00049 -0.00051 2.52592 R4 2.71674 -0.00014 0.00005 0.00120 0.00125 2.71799 R5 1.89981 0.00012 0.00001 -0.00001 0.00000 1.89981 R6 1.90670 0.00001 0.00000 -0.00011 -0.00011 1.90659 A1 2.07641 0.00002 0.00003 -0.00024 -0.00021 2.07620 A2 2.09811 0.00009 -0.00001 0.00003 0.00002 2.09813 A3 2.10836 -0.00007 -0.00001 0.00015 0.00014 2.10850 A4 1.99858 -0.00076 -0.00010 -0.00274 -0.00284 1.99574 A5 2.09723 -0.00004 0.00000 0.00052 0.00049 2.09771 A6 2.09651 -0.00000 -0.00003 0.00101 0.00095 2.09746 A7 2.07449 0.00005 -0.00001 0.00100 0.00095 2.07544 D1 0.15708 -0.00352 0.00000 0.00000 0.00000 0.15708 D2 -3.01074 -0.00179 0.00027 -0.00252 -0.00225 -3.01299 D3 0.13829 0.00080 0.00042 -0.01524 -0.01483 0.12346 D4 3.09281 0.00081 0.00022 0.00047 0.00070 3.09350 D5 -2.97676 -0.00095 0.00014 -0.01268 -0.01254 -2.98930 D6 -0.02224 -0.00093 -0.00005 0.00303 0.00298 -0.01926 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.009877 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-1.966799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.109324 0.713306 0.603194 2 6 0 -0.078574 0.141422 1.507369 3 8 0 0.891813 -0.202694 2.219535 4 8 0 2.145868 0.390437 1.839744 5 7 0 -1.325663 -0.214147 1.831401 6 1 0 -2.081640 -0.047804 1.189895 7 1 0 -1.495317 -0.780520 2.648939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086226 0.000000 3 O 2.015913 1.251898 0.000000 4 O 2.404332 2.262879 1.438297 0.000000 5 N 2.104245 1.336659 2.251217 3.523793 0.000000 6 H 2.392452 2.036877 3.150488 4.299556 1.005337 7 H 2.998577 2.039687 2.493323 3.909497 1.008925 6 7 6 H 0.000000 7 H 1.734779 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): 56.8064109 4.6155068 4.2773097 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0895084692 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= 5.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000791 -0.003668 -0.000388 Rot= 1.000000 0.000390 0.000125 -0.000580 Ang= 0.08 deg. 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) = -245.050180369 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0033 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 1 -0.000234826 0.002508805 0.001544002 2 6 0.000536917 -0.004338444 -0.002857752 3 8 -0.000664956 0.003493103 0.002654300 4 8 0.000280629 -0.001666024 -0.001348548 5 7 0.000110520 -0.000009737 0.000036631 6 1 -0.000036105 0.000040866 -0.000043236 7 1 0.000007822 -0.000028569 0.000014604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338444 RMS 0.001695823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548339 RMS 0.001000425 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-06 DEPred=-1.97D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.0127D+00 6.0269D-02 Trust test= 1.23D+00 RLast= 2.01D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38133 R2 0.04621 0.67555 R3 0.02743 0.10294 0.51557 R4 0.00946 0.06579 0.03842 0.22074 R5 0.00177 0.00621 0.00355 0.00093 0.48311 R6 0.00066 0.00038 0.01683 -0.00435 0.00286 A1 -0.00057 0.00575 -0.01242 0.00014 -0.01082 A2 0.01514 -0.02853 0.03041 0.01026 -0.00028 A3 0.01544 0.03748 0.04240 -0.00756 -0.00155 A4 -0.00394 0.03744 0.03127 0.10028 0.00441 A5 0.00407 0.00622 0.02352 0.00539 0.00336 A6 0.01405 0.00875 0.03285 0.01507 0.00312 A7 0.00519 0.00052 0.01982 0.00735 0.00538 D1 0.03743 0.02366 0.06204 0.03211 -0.02720 D2 0.01681 -0.00522 0.03048 0.01173 -0.00764 D3 -0.00780 -0.00090 -0.01276 -0.00387 0.00255 D4 -0.00878 0.00151 -0.00706 -0.00540 0.00524 D5 0.00848 0.00457 0.00068 0.00646 -0.00674 D6 0.00750 0.00697 0.00638 0.00492 -0.00405 R6 A1 A2 A3 A4 R6 0.44326 A1 -0.00385 0.13169 A2 -0.00399 -0.03668 0.11278 A3 -0.00548 -0.06649 -0.07524 0.20984 A4 0.00936 -0.00291 -0.00357 0.01093 0.28000 A5 -0.00604 -0.00387 0.00194 0.02008 -0.00205 A6 0.02050 0.00407 0.02071 -0.01677 0.01283 A7 -0.01328 0.00764 -0.00238 0.01480 -0.00173 D1 0.00985 0.06663 0.02291 0.08674 0.02296 D2 0.00703 0.03155 0.02385 0.03008 0.01760 D3 -0.00184 -0.01338 -0.01216 -0.01342 -0.00333 D4 0.00110 -0.01331 -0.01242 -0.01339 0.00340 D5 -0.00530 0.00834 0.01338 0.01626 -0.00564 D6 -0.00236 0.00841 0.01312 0.01629 0.00110 A5 A6 A7 D1 D2 A5 0.12525 A6 -0.03479 0.12546 A7 -0.04328 -0.02272 0.10240 D1 0.04617 0.05717 0.04449 0.45605 D2 0.00855 0.02394 0.01250 0.16633 0.10080 D3 -0.00670 -0.00730 -0.00408 -0.08325 -0.03305 D4 -0.00660 -0.00964 -0.00574 -0.08984 -0.03158 D5 0.00891 0.00914 0.00632 0.08475 0.02396 D6 0.00902 0.00681 0.00466 0.07816 0.02542 D3 D4 D5 D6 D3 0.03221 D4 0.01936 0.04047 D5 -0.02911 -0.01922 0.04145 D6 -0.01344 -0.02662 0.02283 0.03817 ITU= 1 1 0 Eigenvalues --- 0.00312 0.01432 0.04469 0.12175 0.14295 Eigenvalues --- 0.15672 0.16559 0.26778 0.33633 0.37644 Eigenvalues --- 0.43830 0.47846 0.48467 0.758451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.13383700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30601 -0.30601 Iteration 1 RMS(Cart)= 0.00108677 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05267 -0.00001 0.00003 -0.00005 -0.00001 2.05266 R2 2.36574 -0.00006 -0.00004 0.00004 0.00000 2.36574 R3 2.52592 -0.00008 -0.00016 -0.00006 -0.00022 2.52570 R4 2.71799 -0.00009 0.00038 -0.00042 -0.00004 2.71795 R5 1.89981 0.00006 0.00000 0.00009 0.00009 1.89990 R6 1.90659 0.00003 -0.00003 0.00006 0.00003 1.90662 A1 2.07620 -0.00000 -0.00007 -0.00002 -0.00008 2.07612 A2 2.09813 0.00007 0.00001 0.00012 0.00012 2.09826 A3 2.10850 -0.00002 0.00004 -0.00010 -0.00006 2.10844 A4 1.99574 -0.00017 -0.00087 0.00021 -0.00066 1.99509 A5 2.09771 -0.00002 0.00015 -0.00009 0.00005 2.09776 A6 2.09746 -0.00000 0.00029 -0.00003 0.00024 2.09770 A7 2.07544 0.00002 0.00029 0.00011 0.00038 2.07582 D1 0.15708 -0.00355 0.00000 0.00000 -0.00000 0.15708 D2 -3.01299 -0.00180 -0.00069 -0.00003 -0.00072 -3.01371 D3 0.12346 0.00087 -0.00454 -0.00006 -0.00460 0.11886 D4 3.09350 0.00087 0.00021 -0.00012 0.00009 3.09359 D5 -2.98930 -0.00090 -0.00384 -0.00004 -0.00387 -2.99317 D6 -0.01926 -0.00090 0.00091 -0.00010 0.00082 -0.01844 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003025 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.478432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.109668 0.712483 0.602954 2 6 0 -0.078480 0.141127 1.507402 3 8 0 0.891764 -0.202439 2.220029 4 8 0 2.145395 0.391070 1.839512 5 7 0 -1.325391 -0.215098 1.830919 6 1 0 -2.081775 -0.046203 1.190483 7 1 0 -1.495369 -0.780938 2.648779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086220 0.000000 3 O 2.015859 1.251898 0.000000 4 O 2.403448 2.262385 1.438276 0.000000 5 N 2.104210 1.336543 2.251076 3.523332 0.000000 6 H 2.392325 2.036841 3.150604 4.299001 1.005385 7 H 2.998642 2.039736 2.493369 3.909435 1.008942 6 7 6 H 0.000000 7 H 1.735032 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): 56.7847114 4.6167505 4.2781525 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0962021667 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= 5.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.000298 -0.001105 -0.000113 Rot= 1.000000 0.000120 0.000054 -0.000164 Ang= 0.02 deg. 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) = -245.050180517 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0033 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 1 -0.000244245 0.002533307 0.001557863 2 6 0.000542263 -0.004385557 -0.002838328 3 8 -0.000672777 0.003520826 0.002603253 4 8 0.000381854 -0.001665826 -0.001326882 5 7 -0.000005320 -0.000004153 0.000005857 6 1 -0.000000879 0.000000444 -0.000001012 7 1 -0.000000896 0.000000959 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385557 RMS 0.001701467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558452 RMS 0.001001908 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-07 DEPred=-1.48D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.17D-03 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38145 R2 0.04497 0.67264 R3 0.02553 0.10256 0.51882 R4 0.00770 0.06327 0.03916 0.21891 R5 0.00308 0.00770 0.00276 0.00198 0.48255 R6 0.00121 0.00065 0.01613 -0.00436 0.00291 A1 -0.00027 0.00528 -0.01350 -0.00056 -0.01025 A2 0.01561 -0.02885 0.02878 0.00933 0.00050 A3 0.01464 0.03563 0.04152 -0.00956 -0.00019 A4 -0.00824 0.03290 0.03484 0.09733 0.00563 A5 0.00366 0.00449 0.02207 0.00338 0.00480 A6 0.01401 0.00799 0.03169 0.01395 0.00399 A7 0.00567 -0.00014 0.01777 0.00602 0.00647 D1 0.03773 0.01951 0.05491 0.02578 -0.02224 D2 0.01690 -0.00655 0.02872 0.01007 -0.00637 D3 -0.00836 -0.00096 -0.01109 -0.00317 0.00186 D4 -0.00925 0.00173 -0.00512 -0.00433 0.00428 D5 0.00812 0.00341 -0.00035 0.00497 -0.00568 D6 0.00722 0.00610 0.00563 0.00382 -0.00326 R6 A1 A2 A3 A4 R6 0.44341 A1 -0.00360 0.13197 A2 -0.00356 -0.03630 0.11334 A3 -0.00510 -0.06665 -0.07542 0.20834 A4 0.00901 -0.00518 -0.00611 0.00707 0.27904 A5 -0.00557 -0.00379 0.00206 0.01878 -0.00664 A6 0.02084 0.00425 0.02091 -0.01741 0.01005 A7 -0.01274 0.00812 -0.00174 0.01440 -0.00549 D1 0.01189 0.06787 0.02442 0.08349 0.00685 D2 0.00749 0.03188 0.02427 0.02926 0.01305 D3 -0.00228 -0.01383 -0.01269 -0.01333 -0.00120 D4 0.00056 -0.01377 -0.01298 -0.01305 0.00632 D5 -0.00493 0.00836 0.01342 0.01527 -0.00867 D6 -0.00209 0.00842 0.01313 0.01554 -0.00116 A5 A6 A7 D1 D2 A5 0.12430 A6 -0.03518 0.12532 A7 -0.04327 -0.02254 0.10315 D1 0.04447 0.05675 0.04605 0.45583 D2 0.00817 0.02392 0.01297 0.16671 0.10094 D3 -0.00691 -0.00748 -0.00473 -0.08475 -0.03359 D4 -0.00662 -0.00973 -0.00638 -0.09096 -0.03204 D5 0.00813 0.00877 0.00623 0.08304 0.02358 D6 0.00842 0.00652 0.00459 0.07683 0.02513 D3 D4 D5 D6 D3 0.03260 D4 0.01978 0.04087 D5 -0.02915 -0.01911 0.04082 D6 -0.01347 -0.02653 0.02236 0.03780 ITU= 0 1 1 0 Eigenvalues --- 0.00310 0.01435 0.04451 0.12187 0.14399 Eigenvalues --- 0.15675 0.16548 0.26681 0.33187 0.37893 Eigenvalues --- 0.43925 0.48085 0.48387 0.754411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.95458919D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.00703 -0.00703 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 -0.00001 -0.00000 -0.00002 -0.00002 2.05264 R2 2.36574 -0.00001 0.00000 -0.00001 -0.00001 2.36573 R3 2.52570 0.00001 -0.00000 0.00002 0.00002 2.52572 R4 2.71795 -0.00000 -0.00000 -0.00001 -0.00002 2.71793 R5 1.89990 0.00000 0.00000 0.00000 0.00000 1.89991 R6 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A1 2.07612 -0.00001 -0.00000 0.00001 0.00001 2.07613 A2 2.09826 0.00004 0.00000 -0.00001 -0.00001 2.09825 A3 2.10844 0.00001 -0.00000 -0.00000 -0.00000 2.10843 A4 1.99509 -0.00000 -0.00000 0.00000 -0.00000 1.99508 A5 2.09776 -0.00000 0.00000 -0.00001 -0.00001 2.09776 A6 2.09770 0.00000 0.00000 0.00002 0.00002 2.09772 A7 2.07582 -0.00000 0.00000 -0.00001 -0.00000 2.07582 D1 0.15708 -0.00356 -0.00000 0.00000 -0.00000 0.15708 D2 -3.01371 -0.00180 -0.00001 0.00000 0.00000 -3.01371 D3 0.11886 0.00089 -0.00003 0.00000 -0.00003 0.11883 D4 3.09359 0.00089 0.00000 0.00003 0.00003 3.09362 D5 -2.99317 -0.00089 -0.00003 -0.00000 -0.00003 -2.99320 D6 -0.01844 -0.00089 0.00001 0.00002 0.00003 -0.01841 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.480476D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2519 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3365 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0054 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0089 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.9529 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.2213 -DE/DX = 0.0 ! ! A3 A(3,2,5) 120.8046 -DE/DX = 0.0 ! ! A4 A(2,3,4) 114.31 -DE/DX = 0.0 ! ! A5 A(2,5,6) 120.193 -DE/DX = 0.0 ! ! A6 A(2,5,7) 120.1895 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.9359 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 9.0 -DE/DX = -0.0036 ! ! D2 D(5,2,3,4) -172.6727 -DE/DX = -0.0018 ! ! D3 D(1,2,5,6) 6.81 -DE/DX = 0.0009 ! ! D4 D(1,2,5,7) 177.2497 -DE/DX = 0.0009 ! ! D5 D(3,2,5,6) -171.4962 -DE/DX = -0.0009 ! ! D6 D(3,2,5,7) -1.0565 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02391046 RMS(Int)= 0.02092235 Iteration 2 RMS(Cart)= 0.00161073 RMS(Int)= 0.02089111 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.02089110 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.02089110 Iteration 1 RMS(Cart)= 0.00798250 RMS(Int)= 0.00701809 Iteration 2 RMS(Cart)= 0.00268130 RMS(Int)= 0.00776081 Iteration 3 RMS(Cart)= 0.00090035 RMS(Int)= 0.00829746 Iteration 4 RMS(Cart)= 0.00030230 RMS(Int)= 0.00850280 Iteration 5 RMS(Cart)= 0.00010150 RMS(Int)= 0.00857429 Iteration 6 RMS(Cart)= 0.00003408 RMS(Int)= 0.00859858 Iteration 7 RMS(Cart)= 0.00001144 RMS(Int)= 0.00860676 Iteration 8 RMS(Cart)= 0.00000384 RMS(Int)= 0.00860951 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00861044 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00861075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.107165 0.735901 0.619989 2 6 0 -0.078280 0.138627 1.508121 3 8 0 0.884247 -0.158831 2.251403 4 8 0 2.153893 0.352159 1.808552 5 7 0 -1.325302 -0.222337 1.825958 6 1 0 -2.078393 -0.062090 1.179440 7 1 0 -1.497519 -0.783429 2.646615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086235 0.000000 3 O 2.016411 1.251961 0.000000 4 O 2.397715 2.262400 1.438482 0.000000 5 N 2.103460 1.336555 2.251032 3.526351 0.000000 6 H 2.392998 2.036853 3.152094 4.298794 1.005390 7 H 2.998431 2.039754 2.493818 3.914681 1.008940 6 7 6 H 0.000000 7 H 1.735035 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): 57.2139389 4.6144727 4.2714170 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0864319207 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= 5.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.004329 -0.123441 0.001581 Rot= 0.999830 0.018173 0.000646 0.003103 Ang= 2.11 deg. 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) = -245.050524970 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0033 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 1 0.000466894 -0.001195004 -0.000658402 2 6 -0.000293201 0.002392504 0.001865860 3 8 0.000161278 -0.000086492 -0.001141093 4 8 -0.000083938 -0.000179223 0.000227442 5 7 -0.000287624 -0.000897181 -0.000251236 6 1 0.000052634 0.000242303 0.000190971 7 1 -0.000016042 -0.000276907 -0.000233542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392504 RMS 0.000815846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958648 RMS 0.000458249 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38145 R2 0.04497 0.67264 R3 0.02553 0.10256 0.51882 R4 0.00770 0.06327 0.03916 0.21891 R5 0.00308 0.00770 0.00276 0.00198 0.48255 R6 0.00121 0.00065 0.01613 -0.00436 0.00291 A1 -0.00027 0.00528 -0.01350 -0.00056 -0.01025 A2 0.01561 -0.02885 0.02878 0.00933 0.00050 A3 0.01464 0.03563 0.04152 -0.00956 -0.00019 A4 -0.00824 0.03290 0.03484 0.09733 0.00563 A5 0.00366 0.00449 0.02207 0.00338 0.00480 A6 0.01401 0.00799 0.03169 0.01395 0.00399 A7 0.00567 -0.00014 0.01777 0.00602 0.00647 D1 0.03773 0.01951 0.05491 0.02578 -0.02224 D2 0.01690 -0.00655 0.02872 0.01007 -0.00637 D3 -0.00836 -0.00096 -0.01109 -0.00317 0.00186 D4 -0.00925 0.00173 -0.00512 -0.00433 0.00428 D5 0.00812 0.00341 -0.00035 0.00497 -0.00568 D6 0.00722 0.00610 0.00563 0.00382 -0.00326 R6 A1 A2 A3 A4 R6 0.44341 A1 -0.00360 0.13197 A2 -0.00356 -0.03630 0.11334 A3 -0.00510 -0.06665 -0.07542 0.20834 A4 0.00901 -0.00518 -0.00611 0.00707 0.27904 A5 -0.00557 -0.00379 0.00206 0.01878 -0.00664 A6 0.02084 0.00425 0.02091 -0.01741 0.01005 A7 -0.01274 0.00812 -0.00174 0.01440 -0.00549 D1 0.01189 0.06787 0.02442 0.08349 0.00685 D2 0.00749 0.03188 0.02427 0.02926 0.01305 D3 -0.00228 -0.01383 -0.01269 -0.01333 -0.00120 D4 0.00056 -0.01377 -0.01298 -0.01305 0.00632 D5 -0.00493 0.00836 0.01342 0.01527 -0.00867 D6 -0.00209 0.00842 0.01313 0.01554 -0.00116 A5 A6 A7 D1 D2 A5 0.12430 A6 -0.03518 0.12532 A7 -0.04327 -0.02254 0.10315 D1 0.04447 0.05675 0.04605 0.45583 D2 0.00817 0.02392 0.01297 0.16671 0.10094 D3 -0.00691 -0.00748 -0.00473 -0.08475 -0.03359 D4 -0.00662 -0.00973 -0.00638 -0.09096 -0.03204 D5 0.00813 0.00877 0.00623 0.08304 0.02358 D6 0.00842 0.00652 0.00459 0.07683 0.02513 D3 D4 D5 D6 D3 0.03260 D4 0.01978 0.04087 D5 -0.02915 -0.01911 0.04082 D6 -0.01347 -0.02653 0.02236 0.03780 ITU= 0 Eigenvalues --- 0.00310 0.01435 0.04440 0.12223 0.14405 Eigenvalues --- 0.15669 0.16558 0.26682 0.33187 0.37885 Eigenvalues --- 0.43922 0.48064 0.48381 0.754421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20111226D-04 EMin= 3.10486468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01824768 RMS(Int)= 0.00061641 Iteration 2 RMS(Cart)= 0.00063914 RMS(Int)= 0.00035426 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00035426 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05269 -0.00004 0.00000 -0.00032 -0.00032 2.05236 R2 2.36586 -0.00042 0.00000 -0.00098 -0.00098 2.36488 R3 2.52572 0.00042 0.00000 -0.00027 -0.00027 2.52545 R4 2.71834 -0.00021 0.00000 -0.00137 -0.00137 2.71697 R5 1.89991 -0.00012 0.00000 -0.00094 -0.00094 1.89898 R6 1.90662 -0.00003 0.00000 -0.00060 -0.00060 1.90602 A1 2.07694 -0.00039 0.00000 -0.00217 -0.00239 2.07455 A2 2.09696 0.00026 0.00000 0.00190 0.00168 2.09865 A3 2.10827 0.00019 0.00000 0.00190 0.00168 2.10995 A4 1.99479 0.00059 0.00000 0.00277 0.00277 1.99756 A5 2.09776 -0.00005 0.00000 0.00147 0.00061 2.09837 A6 2.09772 0.00008 0.00000 0.00555 0.00469 2.10241 A7 2.07582 -0.00003 0.00000 0.00406 0.00320 2.07902 D1 0.00000 0.00065 0.00000 0.00000 -0.00000 -0.00000 D2 -3.09317 -0.00069 0.00000 -0.03875 -0.03871 -3.13188 D3 0.15810 -0.00091 0.00000 -0.09704 -0.09709 0.06100 D4 3.13289 -0.00096 0.00000 -0.01950 -0.01949 3.11340 D5 -3.03247 0.00043 0.00000 -0.05795 -0.05796 -3.09043 D6 -0.05768 0.00038 0.00000 0.01959 0.01964 -0.03804 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.039938 0.001800 NO RMS Displacement 0.018210 0.001200 NO Predicted change in Energy=-6.104275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.109599 0.721962 0.612548 2 6 0 -0.079401 0.145055 1.513100 3 8 0 0.883024 -0.142042 2.259706 4 8 0 2.155572 0.349771 1.805955 5 7 0 -1.322664 -0.238668 1.818135 6 1 0 -2.081631 -0.040956 1.189890 7 1 0 -1.498688 -0.795123 2.640745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086065 0.000000 3 O 2.014402 1.251442 0.000000 4 O 2.397655 2.263356 1.437759 0.000000 5 N 2.104193 1.336410 2.251528 3.527681 0.000000 6 H 2.390995 2.036661 3.153395 4.299546 1.004895 7 H 3.000287 2.042032 2.498852 3.919347 1.008620 6 7 6 H 0.000000 7 H 1.735964 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): 57.4628386 4.6109087 4.2685909 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0955423121 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= 5.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.008180 -0.023759 0.000079 Rot= 0.999993 0.003463 0.001043 -0.001372 Ang= 0.44 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) = -245.050589785 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0033 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 1 0.000018349 -0.000051871 -0.000164706 2 6 -0.000026333 0.000258648 0.000102667 3 8 0.000069931 -0.000244617 0.000122713 4 8 -0.000005845 0.000090331 -0.000002902 5 7 0.000083883 -0.000130062 -0.000155133 6 1 -0.000157384 0.000062595 0.000013158 7 1 0.000017400 0.000014975 0.000084204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258648 RMS 0.000115629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156499 RMS 0.000088548 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.48D-05 DEPred=-6.10D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.0127D+00 3.6873D-01 Trust test= 1.06D+00 RLast= 1.23D-01 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38163 R2 0.04553 0.67408 R3 0.02522 0.10192 0.51902 R4 0.00790 0.06367 0.03904 0.21898 R5 0.00334 0.00850 0.00234 0.00225 0.48295 R6 0.00131 0.00101 0.01593 -0.00423 0.00308 A1 0.00014 0.00624 -0.01387 -0.00033 -0.00968 A2 0.01543 -0.02916 0.02882 0.00932 0.00026 A3 0.01436 0.03485 0.04190 -0.00980 -0.00060 A4 -0.00889 0.03138 0.03543 0.09697 0.00472 A5 0.00388 0.00527 0.02161 0.00368 0.00515 A6 0.01381 0.00735 0.03204 0.01372 0.00369 A7 0.00567 -0.00016 0.01780 0.00601 0.00647 D1 0.03737 0.01919 0.05472 0.02593 -0.02265 D2 0.01754 -0.00522 0.02831 0.01030 -0.00550 D3 -0.00774 -0.00001 -0.01115 -0.00317 0.00264 D4 -0.00844 0.00334 -0.00555 -0.00409 0.00537 D5 0.00771 0.00256 -0.00007 0.00481 -0.00623 D6 0.00702 0.00590 0.00553 0.00389 -0.00350 R6 A1 A2 A3 A4 R6 0.44347 A1 -0.00333 0.13257 A2 -0.00369 -0.03644 0.11329 A3 -0.00527 -0.06719 -0.07522 0.20874 A4 0.00859 -0.00614 -0.00588 0.00792 0.28057 A5 -0.00543 -0.00319 0.00176 0.01841 -0.00757 A6 0.02072 0.00378 0.02112 -0.01710 0.01078 A7 -0.01274 0.00809 -0.00172 0.01441 -0.00545 D1 0.01164 0.06788 0.02411 0.08379 0.00687 D2 0.00792 0.03264 0.02420 0.02848 0.01182 D3 -0.00187 -0.01344 -0.01249 -0.01397 -0.00187 D4 0.00110 -0.01289 -0.01300 -0.01402 0.00489 D5 -0.00519 0.00786 0.01348 0.01576 -0.00787 D6 -0.00223 0.00841 0.01297 0.01572 -0.00111 A5 A6 A7 D1 D2 A5 0.12457 A6 -0.03543 0.12554 A7 -0.04326 -0.02254 0.10314 D1 0.04386 0.05716 0.04611 0.45465 D2 0.00913 0.02319 0.01292 0.16710 0.10178 D3 -0.00593 -0.00819 -0.00480 -0.08362 -0.03345 D4 -0.00539 -0.01066 -0.00645 -0.09027 -0.03114 D5 0.00754 0.00923 0.00626 0.08285 0.02301 D6 0.00808 0.00676 0.00462 0.07620 0.02532 D3 D4 D5 D6 D3 0.03179 D4 0.01971 0.04177 D5 -0.02930 -0.01973 0.04120 D6 -0.01287 -0.02618 0.02226 0.03746 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.01500 0.04599 0.12178 0.14463 Eigenvalues --- 0.15789 0.16532 0.26747 0.33226 0.37919 Eigenvalues --- 0.43965 0.48218 0.48370 0.754881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84108473D-06 EMin= 2.59664701D-03 Quartic linear search produced a step of 0.09868. Iteration 1 RMS(Cart)= 0.00651064 RMS(Int)= 0.00016786 Iteration 2 RMS(Cart)= 0.00009927 RMS(Int)= 0.00013602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013602 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05236 0.00011 -0.00003 0.00030 0.00027 2.05264 R2 2.36488 0.00016 -0.00010 0.00021 0.00011 2.36499 R3 2.52545 0.00005 -0.00003 -0.00045 -0.00048 2.52497 R4 2.71697 0.00003 -0.00013 0.00110 0.00097 2.71794 R5 1.89898 0.00012 -0.00009 0.00010 0.00000 1.89898 R6 1.90602 0.00006 -0.00006 -0.00002 -0.00008 1.90594 A1 2.07455 0.00006 -0.00024 0.00032 0.00006 2.07461 A2 2.09865 0.00002 0.00017 0.00000 0.00014 2.09879 A3 2.10995 -0.00008 0.00017 -0.00031 -0.00017 2.10978 A4 1.99756 -0.00011 0.00027 -0.00172 -0.00144 1.99611 A5 2.09837 0.00013 0.00006 0.00140 0.00112 2.09949 A6 2.10241 -0.00009 0.00046 0.00037 0.00050 2.10290 A7 2.07902 -0.00003 0.00032 0.00087 0.00084 2.07986 D1 -0.00000 0.00013 -0.00000 0.00000 -0.00000 -0.00000 D2 -3.13188 0.00006 -0.00382 -0.00209 -0.00590 -3.13778 D3 0.06100 -0.00011 -0.00958 -0.02230 -0.03189 0.02911 D4 3.11340 0.00001 -0.00192 0.01243 0.01051 3.12391 D5 -3.09043 -0.00003 -0.00572 -0.02019 -0.02591 -3.11635 D6 -0.03804 0.00009 0.00194 0.01455 0.01649 -0.02154 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.016019 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-2.837175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110602 0.719029 0.611028 2 6 0 -0.079007 0.143479 1.512494 3 8 0 0.882665 -0.140919 2.261200 4 8 0 2.154798 0.352792 1.806725 5 7 0 -1.320953 -0.247145 1.812980 6 1 0 -2.083391 -0.032595 1.194535 7 1 0 -1.498902 -0.794642 2.641117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086209 0.000000 3 O 2.014611 1.251501 0.000000 4 O 2.396364 2.262802 1.438271 0.000000 5 N 2.104170 1.336155 2.251248 3.527154 0.000000 6 H 2.391448 2.037070 3.153885 4.299482 1.004896 7 H 3.000494 2.042049 2.498710 3.919482 1.008578 6 7 6 H 0.000000 7 H 1.736359 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): 57.3996789 4.6123059 4.2693015 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0949396563 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= 5.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.004640 -0.004324 -0.001862 Rot= 0.999999 0.000160 0.000617 -0.001115 Ang= 0.15 deg. 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) = -245.050593775 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0033 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 1 -0.000007713 -0.000002511 -0.000008125 2 6 0.000027233 0.000062753 -0.000001753 3 8 0.000127678 -0.000036527 -0.000043789 4 8 0.000009804 0.000006754 0.000070063 5 7 -0.000048518 -0.000060706 -0.000115046 6 1 -0.000101233 0.000009164 0.000005598 7 1 -0.000007250 0.000021073 0.000093051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127678 RMS 0.000056993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157741 RMS 0.000072238 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-06 DEPred=-2.84D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.0127D+00 1.3786D-01 Trust test= 1.41D+00 RLast= 4.60D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38287 R2 0.04362 0.67139 R3 0.02216 0.10103 0.52104 R4 0.00857 0.06348 0.03820 0.21922 R5 0.00264 0.00630 0.00082 0.00235 0.48144 R6 0.00010 -0.00009 0.01598 -0.00445 0.00204 A1 0.00011 0.00513 -0.01496 -0.00017 -0.01034 A2 0.01574 -0.02981 0.02789 0.00951 -0.00002 A3 0.01378 0.03619 0.04378 -0.01018 -0.00001 A4 -0.01434 0.03295 0.04215 0.09501 0.00387 A5 0.00311 0.00328 0.02036 0.00373 0.00374 A6 0.01487 0.00966 0.03333 0.01371 0.00538 A7 0.00653 0.00074 0.01788 0.00615 0.00728 D1 0.04066 0.01990 0.05236 0.02684 -0.02116 D2 0.01783 -0.00426 0.02893 0.01027 -0.00486 D3 -0.00923 0.00193 -0.00790 -0.00390 0.00328 D4 -0.01089 0.00297 -0.00367 -0.00478 0.00434 D5 0.00882 0.00372 0.00006 0.00498 -0.00518 D6 0.00716 0.00476 0.00429 0.00410 -0.00411 R6 A1 A2 A3 A4 R6 0.44310 A1 -0.00392 0.13234 A2 -0.00408 -0.03649 0.11338 A3 -0.00447 -0.06709 -0.07535 0.20898 A4 0.01034 -0.00743 -0.00745 0.01101 0.29632 A5 -0.00635 -0.00383 0.00148 0.01902 -0.00802 A6 0.02175 0.00457 0.02150 -0.01791 0.01088 A7 -0.01241 0.00853 -0.00144 0.01383 -0.00654 D1 0.01148 0.06898 0.02513 0.08180 -0.00056 D2 0.00836 0.03294 0.02429 0.02822 0.01216 D3 -0.00061 -0.01345 -0.01291 -0.01326 0.00416 D4 0.00130 -0.01366 -0.01377 -0.01256 0.01057 D5 -0.00476 0.00842 0.01386 0.01502 -0.00924 D6 -0.00284 0.00821 0.01299 0.01572 -0.00283 A5 A6 A7 D1 D2 A5 0.12326 A6 -0.03387 0.12370 A7 -0.04254 -0.02336 0.10286 D1 0.04508 0.05592 0.04609 0.45744 D2 0.00972 0.02248 0.01259 0.16642 0.10157 D3 -0.00522 -0.00919 -0.00567 -0.08722 -0.03363 D4 -0.00622 -0.00984 -0.00649 -0.09252 -0.03063 D5 0.00847 0.00816 0.00589 0.08283 0.02253 D6 0.00748 0.00751 0.00507 0.07753 0.02554 D3 D4 D5 D6 D3 0.03363 D4 0.02244 0.04360 D5 -0.03046 -0.01982 0.04073 D6 -0.01314 -0.02717 0.02287 0.03735 ITU= 1 1 0 Eigenvalues --- 0.00146 0.01620 0.04681 0.12137 0.14974 Eigenvalues --- 0.15521 0.16511 0.26904 0.33525 0.38466 Eigenvalues --- 0.43938 0.48169 0.48637 0.753271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.53792958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81019 -0.81019 Iteration 1 RMS(Cart)= 0.00522478 RMS(Int)= 0.00017167 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00015787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015787 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 0.00000 0.00022 -0.00013 0.00009 2.05273 R2 2.36499 0.00013 0.00009 0.00008 0.00017 2.36517 R3 2.52497 0.00015 -0.00039 0.00037 -0.00002 2.52494 R4 2.71794 -0.00001 0.00078 -0.00084 -0.00006 2.71788 R5 1.89898 0.00008 0.00000 0.00007 0.00007 1.89905 R6 1.90594 0.00007 -0.00006 0.00013 0.00006 1.90600 A1 2.07461 0.00002 0.00005 0.00008 0.00012 2.07474 A2 2.09879 -0.00000 0.00012 -0.00002 0.00009 2.09888 A3 2.10978 -0.00001 -0.00014 -0.00007 -0.00021 2.10957 A4 1.99611 0.00016 -0.00117 0.00133 0.00016 1.99628 A5 2.09949 0.00009 0.00091 0.00041 0.00092 2.10041 A6 2.10290 -0.00006 0.00040 -0.00024 -0.00023 2.10267 A7 2.07986 -0.00003 0.00068 -0.00009 0.00020 2.08006 D1 -0.00000 0.00005 -0.00000 0.00000 0.00000 -0.00000 D2 -3.13778 0.00005 -0.00478 0.00102 -0.00376 -3.14154 D3 0.02911 -0.00002 -0.02584 0.00195 -0.02390 0.00521 D4 3.12391 0.00006 0.00852 0.00413 0.01265 3.13656 D5 -3.11635 -0.00002 -0.02099 0.00091 -0.02009 -3.13643 D6 -0.02154 0.00005 0.01336 0.00309 0.01646 -0.00509 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013758 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-1.259957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110912 0.717811 0.609980 2 6 0 -0.078720 0.142021 1.511344 3 8 0 0.882576 -0.140705 2.261319 4 8 0 2.154514 0.354985 1.808552 5 7 0 -1.319636 -0.254425 1.808385 6 1 0 -2.085052 -0.026801 1.198289 7 1 0 -1.498782 -0.792887 2.642209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086256 0.000000 3 O 2.014805 1.251594 0.000000 4 O 2.396775 2.262967 1.438240 0.000000 5 N 2.104254 1.336143 2.251183 3.527195 0.000000 6 H 2.392240 2.037615 3.154335 4.300245 1.004933 7 H 3.000546 2.041932 2.498257 3.919078 1.008612 6 7 6 H 0.000000 7 H 1.736521 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): 57.4025102 4.6121067 4.2691008 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0922283155 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.004557 -0.002010 -0.001947 Rot= 0.999999 -0.000171 0.000588 -0.000904 Ang= -0.13 deg. 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) = -245.050595317 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0033 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 1 -0.000011993 0.000007889 0.000040827 2 6 0.000070711 -0.000022406 -0.000046917 3 8 0.000043727 0.000037230 -0.000059470 4 8 0.000007261 -0.000009832 0.000042884 5 7 -0.000066993 -0.000017754 -0.000016087 6 1 -0.000025087 -0.000001315 -0.000000043 7 1 -0.000017625 0.000006188 0.000038805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070711 RMS 0.000035151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113891 RMS 0.000040986 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-06 DEPred=-1.26D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 1.0127D+00 1.1307D-01 Trust test= 1.22D+00 RLast= 3.77D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38484 R2 0.04599 0.66960 R3 0.02107 0.09663 0.51925 R4 0.00921 0.06442 0.03804 0.21942 R5 0.00405 0.00549 -0.00183 0.00297 0.48105 R6 0.00040 -0.00187 0.01420 -0.00421 0.00104 A1 0.00118 0.00501 -0.01646 0.00025 -0.01024 A2 0.01596 -0.02889 0.02828 0.00951 0.00045 A3 0.01256 0.03564 0.04531 -0.01071 -0.00038 A4 -0.01718 0.02613 0.04154 0.09411 -0.00024 A5 0.00492 0.00320 0.01786 0.00439 0.00377 A6 0.01374 0.01113 0.03614 0.01314 0.00618 A7 0.00663 0.00233 0.01904 0.00604 0.00821 D1 0.04302 0.02691 0.05403 0.02732 -0.01731 D2 0.01895 -0.00417 0.02746 0.01074 -0.00460 D3 -0.01023 -0.00109 -0.00822 -0.00421 0.00183 D4 -0.01080 -0.00148 -0.00673 -0.00453 0.00212 D5 0.00874 0.00621 0.00200 0.00476 -0.00390 D6 0.00817 0.00583 0.00349 0.00444 -0.00361 R6 A1 A2 A3 A4 R6 0.44209 A1 -0.00434 0.13255 A2 -0.00376 -0.03625 0.11339 A3 -0.00421 -0.06762 -0.07550 0.20964 A4 0.00818 -0.01026 -0.00698 0.01390 0.29890 A5 -0.00715 -0.00358 0.00206 0.01844 -0.01208 A6 0.02298 0.00469 0.02102 -0.01780 0.01487 A7 -0.01165 0.00893 -0.00159 0.01345 -0.00539 D1 0.01371 0.07129 0.02503 0.07982 -0.00005 D2 0.00805 0.03330 0.02442 0.02751 0.00908 D3 -0.00138 -0.01453 -0.01290 -0.01264 0.00394 D4 -0.00065 -0.01485 -0.01331 -0.01205 0.00646 D5 -0.00360 0.00899 0.01363 0.01475 -0.00665 D6 -0.00287 0.00867 0.01322 0.01534 -0.00413 A5 A6 A7 D1 D2 A5 0.12386 A6 -0.03347 0.12248 A7 -0.04168 -0.02442 0.10232 D1 0.04946 0.05215 0.04504 0.45724 D2 0.01003 0.02242 0.01289 0.16842 0.10217 D3 -0.00710 -0.00788 -0.00547 -0.08722 -0.03455 D4 -0.00849 -0.00735 -0.00526 -0.08893 -0.03146 D5 0.00978 0.00669 0.00513 0.08087 0.02286 D6 0.00839 0.00721 0.00534 0.07916 0.02596 D3 D4 D5 D6 D3 0.03316 D4 0.02075 0.03955 D5 -0.02973 -0.01769 0.03958 D6 -0.01363 -0.02740 0.02312 0.03786 ITU= 1 1 1 0 Eigenvalues --- 0.00129 0.01413 0.04534 0.12064 0.14758 Eigenvalues --- 0.15540 0.16613 0.27033 0.33607 0.38707 Eigenvalues --- 0.43935 0.48064 0.48971 0.747091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.98504453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65359 -0.97404 0.32045 Iteration 1 RMS(Cart)= 0.00155448 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003337 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05273 -0.00003 -0.00003 -0.00006 -0.00009 2.05264 R2 2.36517 0.00002 0.00008 -0.00006 0.00002 2.36518 R3 2.52494 0.00011 0.00014 0.00010 0.00024 2.52518 R4 2.71788 -0.00001 -0.00035 0.00004 -0.00031 2.71757 R5 1.89905 0.00002 0.00004 -0.00001 0.00004 1.89909 R6 1.90600 0.00003 0.00007 -0.00001 0.00006 1.90606 A1 2.07474 -0.00000 0.00006 -0.00001 0.00005 2.07479 A2 2.09888 -0.00001 0.00002 -0.00004 -0.00002 2.09886 A3 2.10957 0.00001 -0.00008 0.00005 -0.00003 2.10953 A4 1.99628 0.00011 0.00057 -0.00007 0.00049 1.99677 A5 2.10041 0.00002 0.00024 -0.00012 0.00021 2.10062 A6 2.10267 0.00000 -0.00031 0.00017 -0.00005 2.10261 A7 2.08006 -0.00002 -0.00014 -0.00005 -0.00011 2.07995 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00003 -0.00056 0.00041 -0.00016 3.14149 D3 0.00521 0.00001 -0.00540 0.00011 -0.00529 -0.00008 D4 3.13656 0.00004 0.00490 0.00017 0.00507 -3.14155 D5 -3.13643 -0.00002 -0.00483 -0.00030 -0.00513 -3.14156 D6 -0.00509 0.00001 0.00547 -0.00024 0.00523 0.00015 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003947 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-1.439971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110824 0.717858 0.609824 2 6 0 -0.078563 0.141378 1.510741 3 8 0 0.882724 -0.140998 2.260873 4 8 0 2.154565 0.355705 1.809466 5 7 0 -1.319317 -0.256514 1.807086 6 1 0 -2.085556 -0.025501 1.199268 7 1 0 -1.498866 -0.791928 2.642820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086208 0.000000 3 O 2.014802 1.251602 0.000000 4 O 2.397326 2.263191 1.438076 0.000000 5 N 2.104315 1.336267 2.251278 3.527418 0.000000 6 H 2.392512 2.037863 3.154526 4.300731 1.004953 7 H 3.000605 2.042039 2.498312 3.919069 1.008642 6 7 6 H 0.000000 7 H 1.736508 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): 57.4246867 4.6114562 4.2686636 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0899935477 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635194/Gau-192569.chk" B after Tr= 0.001491 0.000098 -0.000691 Rot= 1.000000 -0.000173 0.000177 -0.000266 Ang= -0.04 deg. 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) = -245.050595489 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0033 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 1 -0.000004017 0.000001510 -0.000000466 2 6 -0.000005109 -0.000009110 -0.000003740 3 8 -0.000005412 0.000004651 -0.000004115 4 8 0.000005432 0.000000683 0.000002571 5 7 0.000004085 0.000001653 0.000004919 6 1 0.000007152 0.000003748 -0.000001422 7 1 -0.000002130 -0.000003134 0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009110 RMS 0.000004234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012418 RMS 0.000005164 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-07 DEPred=-1.44D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.04D-02 DXMaxT set to 6.02D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38349 R2 0.04710 0.67171 R3 0.02466 0.09713 0.51204 R4 0.00912 0.06464 0.03805 0.21963 R5 0.00469 0.00686 -0.00148 0.00300 0.48195 R6 0.00197 -0.00190 0.01073 -0.00392 0.00097 A1 0.00179 0.00533 -0.01762 0.00067 -0.01015 A2 0.01533 -0.02877 0.02932 0.00929 0.00050 A3 0.01295 0.03487 0.04340 -0.01075 -0.00092 A4 -0.01232 0.02355 0.02801 0.09461 -0.00205 A5 0.00502 0.00543 0.02020 0.00419 0.00523 A6 0.01416 0.00991 0.03241 0.01347 0.00512 A7 0.00634 0.00207 0.01849 0.00622 0.00786 D1 0.04167 0.02943 0.05600 0.02707 -0.01627 D2 0.02086 -0.00269 0.02439 0.01144 -0.00387 D3 -0.00873 -0.00123 -0.01001 -0.00369 0.00188 D4 -0.00819 -0.00093 -0.01005 -0.00385 0.00261 D5 0.00730 0.00643 0.00455 0.00435 -0.00383 D6 0.00785 0.00672 0.00451 0.00419 -0.00311 R6 A1 A2 A3 A4 R6 0.44077 A1 -0.00447 0.13304 A2 -0.00339 -0.03630 0.11318 A3 -0.00496 -0.06797 -0.07530 0.20958 A4 0.00277 -0.01179 -0.00530 0.01206 0.28095 A5 -0.00661 -0.00345 0.00191 0.01801 -0.01202 A6 0.02211 0.00486 0.02093 -0.01796 0.01247 A7 -0.01147 0.00929 -0.00186 0.01356 -0.00461 D1 0.01491 0.07211 0.02375 0.07953 0.00272 D2 0.00721 0.03402 0.02446 0.02629 0.00323 D3 -0.00209 -0.01441 -0.01232 -0.01306 0.00046 D4 -0.00207 -0.01475 -0.01252 -0.01313 -0.00070 D5 -0.00264 0.00898 0.01318 0.01530 -0.00240 D6 -0.00261 0.00863 0.01299 0.01523 -0.00357 A5 A6 A7 D1 D2 A5 0.12591 A6 -0.03490 0.12282 A7 -0.04244 -0.02393 0.10255 D1 0.05002 0.05048 0.04387 0.45145 D2 0.01141 0.02132 0.01311 0.17007 0.10320 D3 -0.00648 -0.00749 -0.00477 -0.08326 -0.03432 D4 -0.00684 -0.00796 -0.00466 -0.08381 -0.03128 D5 0.00935 0.00681 0.00467 0.07840 0.02314 D6 0.00899 0.00634 0.00478 0.07786 0.02619 D3 D4 D5 D6 D3 0.03150 D4 0.01874 0.03706 D5 -0.02855 -0.01599 0.03857 D6 -0.01281 -0.02617 0.02263 0.03777 ITU= 0 1 1 1 0 Eigenvalues --- 0.00124 0.01359 0.04462 0.12107 0.14347 Eigenvalues --- 0.15658 0.16584 0.27026 0.33298 0.38111 Eigenvalues --- 0.43955 0.47677 0.48380 0.746111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.84929459D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.99966 -0.00093 0.00127 0.00000 Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 0.00000 -0.00000 0.00000 0.00000 2.05264 R2 2.36518 -0.00000 -0.00000 -0.00000 -0.00000 2.36518 R3 2.52518 -0.00001 -0.00000 -0.00002 -0.00002 2.52516 R4 2.71757 0.00000 0.00000 0.00000 0.00000 2.71757 R5 1.89909 -0.00000 -0.00000 -0.00001 -0.00001 1.89908 R6 1.90606 0.00000 -0.00000 0.00000 0.00000 1.90606 A1 2.07479 0.00000 -0.00000 0.00002 0.00002 2.07480 A2 2.09886 -0.00000 -0.00000 -0.00002 -0.00002 2.09884 A3 2.10953 -0.00000 0.00000 0.00000 0.00000 2.10954 A4 1.99677 0.00001 -0.00000 0.00004 0.00004 1.99681 A5 2.10062 -0.00001 -0.00000 -0.00006 -0.00006 2.10056 A6 2.10261 0.00001 0.00000 0.00004 0.00004 2.10266 A7 2.07995 0.00000 -0.00000 0.00002 0.00002 2.07997 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 3.14149 0.00000 0.00000 0.00007 0.00007 3.14156 D3 -0.00008 0.00000 0.00003 0.00000 0.00004 -0.00004 D4 -3.14155 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D5 -3.14156 -0.00000 0.00003 -0.00007 -0.00004 3.14158 D6 0.00015 -0.00000 -0.00002 -0.00006 -0.00009 0.00006 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.244864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2516 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3363 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4381 -DE/DX = 0.0 ! ! R5 R(5,6) 1.005 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0086 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.8766 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.256 -DE/DX = 0.0 ! ! A3 A(3,2,5) 120.8674 -DE/DX = 0.0 ! ! A4 A(2,3,4) 114.4065 -DE/DX = 0.0 ! ! A5 A(2,5,6) 120.3568 -DE/DX = 0.0 ! ! A6 A(2,5,7) 120.4709 -DE/DX = 0.0 ! ! A7 A(6,5,7) 119.1723 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 179.994 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) -0.0044 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) -179.9978 -DE/DX = 0.0 ! ! D5 D(3,2,5,6) 180.0017 -DE/DX = 0.0 ! ! D6 D(3,2,5,7) 0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -245.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.068864 -0.068089 -0.065777 -0.061959 -0.056691 R1 1.083032 1.083173 1.083555 1.084308 1.085149 R2 1.272671 1.272775 1.273430 1.273852 1.275050 R3 1.312380 1.312731 1.313737 1.315309 1.317426 R4 1.427166 1.427327 1.427506 1.429570 1.430072 R5 1.004755 1.004775 1.004839 1.004935 1.005037 R6 1.029559 1.029240 1.028723 1.027646 1.026297 A1 116.852789 116.882201 116.955637 117.128034 117.345774 A2 123.384103 123.135684 122.439918 121.241222 119.770472 A3 119.763108 119.715003 119.581738 119.426258 119.148800 A4 111.939038 111.965303 112.092239 112.239696 112.509884 A5 123.119400 123.078262 122.958871 122.752342 122.536040 A6 110.695947 110.782994 110.946507 111.301124 111.779780 A7 126.184654 126.067712 125.750489 125.215852 124.527991 D1 180.000000 171.000065 162.000047 152.999980 144.000020 D2 0.000000 -3.249746 -6.718437 -10.349085 -14.197712 D3 0.000000 3.962762 7.336262 10.638040 13.821723 D4 180.000000 -173.139569 -166.276606 -160.029298 -154.391159 D5 180.000000 177.836528 175.412033 173.284345 171.484318 D6 0.000000 0.734197 1.799165 2.617007 3.271436 6 7 8 9 10 Eigenvalues -- -0.050061 -0.042205 -0.033345 -0.024043 -0.073666 R1 1.086505 1.087784 1.089530 1.092290 1.088183 R2 1.275448 1.275673 1.274371 1.269151 1.377703 R3 1.320312 1.322811 1.324948 1.322744 1.384512 R4 1.434664 1.440139 1.451985 1.489789 1.507984 R5 1.005376 1.005593 1.006045 1.007084 1.010863 R6 1.024361 1.022124 1.019547 1.016730 1.012971 A1 117.691207 118.167620 118.857928 119.828306 117.501425 A2 117.950873 116.115228 114.376257 113.908736 115.703925 A3 119.008001 118.788426 118.942521 120.306885 117.553093 A4 112.654483 112.934157 112.976546 111.408314 59.155518 A5 122.259333 122.009892 121.763471 121.507639 114.243458 A6 112.367584 113.291679 114.406445 115.805966 113.168790 A7 123.710249 122.692521 121.562396 120.235529 112.482365 D1 135.000015 126.000063 117.000060 108.000052 99.000077 D2 -18.673168 -23.764347 -30.484297 -43.194731 -115.598728 D3 16.107155 17.983897 18.158679 13.379572 -37.411752 D4 -149.689647 -146.297376 -144.974955 -148.883587 -167.870248 D5 169.712434 168.354169 167.037218 166.170782 176.573104 D6 3.915633 4.072896 3.903583 3.907623 46.114608 11 12 13 14 15 Eigenvalues -- -0.069664 -0.063296 -0.055491 -0.047564 -0.041448 R1 1.088302 1.088344 1.087845 1.086499 1.085388 R2 1.369258 1.359480 1.346726 1.328145 1.300650 R3 1.377438 1.369122 1.359025 1.344645 1.328451 R4 1.500496 1.493842 1.490304 1.493442 1.505980 R5 1.010501 1.009900 1.008998 1.007887 1.007289 R6 1.012592 1.012037 1.011106 1.010086 1.009625 A1 119.400279 121.396573 123.106808 123.522859 121.890139 A2 117.495925 118.402829 118.513172 118.403096 118.842178 A3 117.636629 117.661660 117.676920 118.056260 119.207727 A4 60.971546 63.415432 66.905771 72.440325 82.123539 A5 114.801412 115.623312 116.871565 118.776172 120.683495 A6 113.607928 114.398928 115.650677 117.490143 119.234218 A7 113.034490 113.877290 115.115796 116.983434 118.763595 D1 90.000052 80.999970 72.000065 62.999943 54.000054 D2 -116.719082 -117.363536 -117.764569 -118.561044 -123.150409 D3 -33.375252 -27.622348 -20.434227 -11.186501 -0.340761 D4 -165.625631 -162.898590 -160.893395 -161.567476 -167.067921 D5 172.830274 170.178960 168.870044 170.292910 176.897243 D6 40.579895 34.902718 28.410876 19.911936 10.170083 16 17 18 19 20 Eigenvalues -- -0.040708 -0.043906 -0.046773 -0.048902 -0.050181 R1 1.086495 1.086392 1.086365 1.086218 1.086220 R2 1.260249 1.255853 1.254127 1.252759 1.251898 R3 1.326616 1.331858 1.334695 1.336035 1.336543 R4 1.485145 1.457922 1.447017 1.440701 1.438276 R5 1.007241 1.006700 1.006353 1.005943 1.005385 R6 1.010048 1.009792 1.009518 1.009269 1.008942 A1 119.970753 119.807741 119.488981 119.145933 118.952888 A2 119.079913 119.262921 119.697567 120.057590 120.221258 A3 120.453465 120.353126 120.487905 120.669913 120.804618 A4 104.585525 110.967681 112.952682 113.862751 114.310049 A5 121.016860 120.669399 120.380509 120.176569 120.193016 A6 119.732209 119.757239 119.772630 119.920755 120.189483 A7 119.113875 118.939957 118.773590 118.782592 118.935923 D1 44.999928 36.000045 27.000092 17.999912 8.999974 D2 -143.151772 -152.767090 -159.570916 -166.087439 -172.672661 D3 3.476588 6.049191 8.331982 8.648086 6.810036 D4 179.183102 176.830325 176.342862 176.404926 177.249733 D5 -168.443660 -165.231150 -165.083350 -167.227382 -171.496165 D6 7.262854 5.549984 2.927530 0.529458 -1.056468 21 Eigenvalues -- -0.050595 R1 1.086208 R2 1.251602 R3 1.336267 R4 1.438076 R5 1.004953 R6 1.008642 A1 118.876566 A2 120.256004 A3 120.867429 A4 114.406499 A5 120.356787 A6 120.470902 A7 119.172310 D1 0.000002 D2 179.993970 D3 -0.004383 D4 -179.997771 D5 180.001732 D6 0.008344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.110824 0.717858 0.609824 2 6 0 -0.078563 0.141378 1.510741 3 8 0 0.882724 -0.140998 2.260873 4 8 0 2.154565 0.355705 1.809466 5 7 0 -1.319317 -0.256514 1.807086 6 1 0 -2.085556 -0.025501 1.199268 7 1 0 -1.498866 -0.791928 2.642820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086208 0.000000 3 O 2.014802 1.251602 0.000000 4 O 2.397326 2.263191 1.438076 0.000000 5 N 2.104315 1.336267 2.251278 3.527418 0.000000 6 H 2.392512 2.037863 3.154526 4.300731 1.004953 7 H 3.000605 2.042039 2.498312 3.919069 1.008642 6 7 6 H 0.000000 7 H 1.736508 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): 57.4246867 4.6114562 4.2686636 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23552 -19.07860 -14.40227 -10.32443 -1.16145 Alpha occ. eigenvalues -- -0.99146 -0.84681 -0.68484 -0.61321 -0.56612 Alpha occ. eigenvalues -- -0.49864 -0.48939 -0.40082 -0.36835 -0.21855 Alpha occ. eigenvalues -- -0.20801 Alpha virt. eigenvalues -- -0.05394 -0.03333 0.00790 0.04374 0.04873 Alpha virt. eigenvalues -- 0.04939 0.07273 0.08186 0.10851 0.13033 Alpha virt. eigenvalues -- 0.15091 0.17694 0.18973 0.21936 0.23063 Alpha virt. eigenvalues -- 0.23676 0.25402 0.26478 0.27909 0.30709 Alpha virt. eigenvalues -- 0.31172 0.38351 0.41879 0.46381 0.46708 Alpha virt. eigenvalues -- 0.47728 0.53679 0.61627 0.63715 0.64222 Alpha virt. eigenvalues -- 0.68218 0.70197 0.75445 0.77295 0.85445 Alpha virt. eigenvalues -- 0.90664 0.92230 1.00807 1.04737 1.04947 Alpha virt. eigenvalues -- 1.07239 1.11075 1.11561 1.15859 1.22607 Alpha virt. eigenvalues -- 1.25361 1.26037 1.34911 1.43882 1.44886 Alpha virt. eigenvalues -- 1.47980 1.57456 1.60108 1.64459 1.67497 Alpha virt. eigenvalues -- 1.69036 1.72990 1.73910 1.83946 1.88609 Alpha virt. eigenvalues -- 1.91406 2.02528 2.06296 2.13824 2.19421 Alpha virt. eigenvalues -- 2.28456 2.41473 2.46142 2.54423 2.62302 Alpha virt. eigenvalues -- 2.67752 2.72242 2.72864 2.79231 3.15292 Alpha virt. eigenvalues -- 3.18565 3.25646 3.34397 3.39170 3.46619 Alpha virt. eigenvalues -- 3.63752 3.78447 3.92844 4.75430 4.77961 Alpha virt. eigenvalues -- 4.85227 4.86227 4.88610 4.91952 5.04567 Alpha virt. eigenvalues -- 5.06041 5.08351 5.28473 5.34803 5.55059 Alpha virt. eigenvalues -- 6.03880 6.76341 6.78592 6.83173 6.93199 Alpha virt. eigenvalues -- 6.97633 6.97646 7.00096 7.17893 7.23616 Alpha virt. eigenvalues -- 7.52913 23.99688 35.54580 49.85123 49.92810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.492008 0.424527 -0.018284 0.007207 -0.064690 -0.002471 2 C 0.424527 4.616266 0.394430 -0.069179 0.379448 -0.024543 3 O -0.018284 0.394430 7.727067 0.044850 -0.075375 0.002237 4 O 0.007207 -0.069179 0.044850 8.533441 0.018469 0.000175 5 N -0.064690 0.379448 -0.075375 0.018469 6.334785 0.378718 6 H -0.002471 -0.024543 0.002237 0.000175 0.378718 0.416884 7 H 0.005812 -0.008069 0.010312 -0.000616 0.352227 -0.019588 7 1 H 0.005812 2 C -0.008069 3 O 0.010312 4 O -0.000616 5 N 0.352227 6 H -0.019588 7 H 0.408355 Mulliken charges: 1 1 H 0.155892 2 C 0.287119 3 O -0.085237 4 O -0.534346 5 N -0.323582 6 H 0.248587 7 H 0.251568 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.443011 3 O -0.085237 4 O -0.534346 5 N 0.176572 Electronic spatial extent (au): = 692.4638 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7582 Y= -0.7489 Z= -1.0309 Tot= 7.8621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6540 YY= -23.6967 ZZ= -25.3304 XY= -0.4635 XZ= -14.3646 YZ= -3.3307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4269 YY= 2.5303 ZZ= 0.8966 XY= -0.4635 XZ= -14.3646 YZ= -3.3307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.4319 YYY= -3.0785 ZZZ= -128.7667 XYY= -10.3602 XXY= -5.7050 XXZ= -56.4062 XZZ= -38.9833 YZZ= -10.5122 YYZ= -42.4856 XYZ= 1.1740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.1652 YYYY= -35.6629 ZZZZ= -496.5018 XXXY= -20.0994 XXXZ= -117.7057 YYYX= -20.9282 YYYZ= -2.8431 ZZZX= -123.4716 ZZZY= -26.9129 XXYY= -57.9475 XXZZ= -161.0041 YYZZ= -87.4371 XXYZ= -13.4978 YYXZ= -22.8809 ZZXY= 0.2371 N-N= 1.180899935477D+02 E-N=-8.125897554136D+02 KE= 2.442482110673D+02 B after Tr= 0.688132 -1.706510 0.541247 Rot= 0.945600 0.247679 0.170765 0.123834 Ang= 37.97 deg. Final structure in terms of initial Z-matrix: H C,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 N,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,4,D3,0 H,5,B6,2,A5,6,D4,0 Variables: B1=1.08620845 B2=1.25160175 B3=1.43807554 B4=1.33626732 B5=1.0049534 B6=1.00864166 A1=118.8765665 A2=114.40649863 A3=120.25600419 A4=120.35678675 A5=120.47090243 D1=0. D2=-179.9940056 D3=-179.98961394 D4=-179.99338812 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Scan\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Co nnectivity\\CH3O2N TS11-10\\0,1\H,0.1108243911,0.7178577926,0.60982377 83\C,-0.0785627269,0.1413778084,1.5107411725\O,0.8827242834,-0.1409984 447,2.2608730712\O,2.1545648184,0.3557053835,1.809466147\N,-1.31931749 18,-0.2565139433,1.8070857837\H,-2.0855558804,-0.0255009274,1.19926750 97\H,-1.4988660499,-0.7919276691,2.6428204653\\Version=ES64L-G16RevC.0 1\HF=-245.0688635,-245.068089,-245.065777,-245.0619585,-245.0566912,-2 45.0500613,-245.0422054,-245.0333455,-245.0240429,-245.0736658,-245.06 96637,-245.0632961,-245.0554906,-245.0475635,-245.0414477,-245.0407078 ,-245.0439058,-245.0467729,-245.0489018,-245.0501805,-245.0505955\RMSD =4.172e-09,3.433e-09,3.363e-09,9.574e-09,5.603e-09,3.303e-09,4.493e-09 ,7.481e-09,2.353e-09,4.810e-09,4.150e-09,7.810e-09,8.558e-09,8.825e-09 ,9.057e-09,5.376e-09,1.892e-09,7.204e-09,5.172e-09,6.307e-09,7.203e-09 \PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 1 hours 13 minutes 51.4 seconds. Elapsed time: 0 days 1 hours 13 minutes 45.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 06:33:28 2024.