Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634806/Gau-158216.inp" -scrdir="/scratch/webmo-5066/634806/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 158217. 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 10-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 dioxiran-3-amine (6) C1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.38991 B2 1.011 B3 1.01315 B4 1.41048 B5 1.514 B6 1.08843 A1 114.04191 A2 113.03191 A3 121.50652 A4 56.35264 A5 113.71226 D1 -129.78076 D2 102.96617 D3 108.22754 D4 -39.9543 The following ModRedundant input section has been read: B 5 6 S 20 0.0390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 estimate D2E/DX2 ! ! R2 R(1,5) 1.4105 estimate D2E/DX2 ! ! R3 R(1,6) 1.3839 estimate D2E/DX2 ! ! R4 R(1,7) 1.0884 estimate D2E/DX2 ! ! R5 R(2,3) 1.011 estimate D2E/DX2 ! ! R6 R(2,4) 1.0131 estimate D2E/DX2 ! ! R7 R(5,6) 1.514 Scan ! ! A1 A(2,1,5) 121.5065 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.3046 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.7123 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.3686 estimate D2E/DX2 ! ! A5 A(6,1,7) 116.201 estimate D2E/DX2 ! ! A6 A(1,2,3) 114.0419 estimate D2E/DX2 ! ! A7 A(1,2,4) 113.0319 estimate D2E/DX2 ! ! A8 A(3,2,4) 112.2327 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 102.9662 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -26.8146 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.7416 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 49.9608 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -39.9543 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -169.7351 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= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.389910 3 1 0 0.923296 0.000000 1.801798 4 1 0 -0.596589 -0.716537 1.786298 5 8 0 -0.269823 -1.171890 -0.737113 6 8 0 -1.229706 -0.005546 -0.634830 7 1 0 0.763902 0.639952 -0.437703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389910 0.000000 3 H 2.024586 1.011002 0.000000 4 H 2.014995 1.013147 1.680391 0.000000 5 O 1.410485 2.443432 3.040218 2.584903 0.000000 6 O 1.383914 2.368920 3.251554 2.601578 1.514000 7 H 1.088425 2.081648 2.334590 2.938908 2.107370 6 7 6 O 0.000000 7 H 2.104757 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): 19.7454746 7.6775008 6.5191385 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 125.2218835581 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= 8.62D-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=33242720. 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) = -245.074741294 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20267 -19.19821 -14.34126 -10.32597 -1.19172 Alpha occ. eigenvalues -- -0.93167 -0.88082 -0.66518 -0.57170 -0.53245 Alpha occ. eigenvalues -- -0.48803 -0.43914 -0.43006 -0.36676 -0.30715 Alpha occ. eigenvalues -- -0.27680 Alpha virt. eigenvalues -- -0.05242 -0.00516 0.02048 0.04358 0.04877 Alpha virt. eigenvalues -- 0.08592 0.09192 0.09969 0.14374 0.15016 Alpha virt. eigenvalues -- 0.15302 0.17243 0.18734 0.20152 0.21896 Alpha virt. eigenvalues -- 0.23414 0.25023 0.25815 0.27015 0.28819 Alpha virt. eigenvalues -- 0.31311 0.33844 0.36091 0.46350 0.48624 Alpha virt. eigenvalues -- 0.53740 0.56272 0.56579 0.62161 0.68234 Alpha virt. eigenvalues -- 0.70769 0.74573 0.76143 0.78922 0.86598 Alpha virt. eigenvalues -- 0.94790 0.99267 1.03774 1.03892 1.06586 Alpha virt. eigenvalues -- 1.08623 1.09354 1.10633 1.12569 1.24620 Alpha virt. eigenvalues -- 1.25423 1.33391 1.39121 1.41297 1.47103 Alpha virt. eigenvalues -- 1.49735 1.52362 1.56951 1.60472 1.69603 Alpha virt. eigenvalues -- 1.74246 1.75659 1.82922 1.90862 1.95390 Alpha virt. eigenvalues -- 1.98914 2.06278 2.18153 2.20990 2.25087 Alpha virt. eigenvalues -- 2.29680 2.33069 2.46683 2.54486 2.59001 Alpha virt. eigenvalues -- 2.65643 2.77129 2.79168 2.79333 3.16340 Alpha virt. eigenvalues -- 3.27467 3.30478 3.32627 3.53715 3.56552 Alpha virt. eigenvalues -- 3.63259 3.94396 4.00180 4.72930 4.81113 Alpha virt. eigenvalues -- 4.83824 4.91769 4.93772 4.97110 5.02498 Alpha virt. eigenvalues -- 5.10649 5.17318 5.24582 5.32239 5.55327 Alpha virt. eigenvalues -- 5.84376 6.67720 6.77974 6.82788 6.87031 Alpha virt. eigenvalues -- 6.99804 7.05649 7.12172 7.14379 7.28392 Alpha virt. eigenvalues -- 7.30235 23.92662 35.61093 49.85213 49.96101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.470008 0.378699 -0.024941 -0.016956 0.192588 0.194950 2 N 0.378699 6.467684 0.374374 0.362578 -0.039856 -0.015779 3 H -0.024941 0.374374 0.461424 -0.033039 -0.004188 0.005811 4 H -0.016956 0.362578 -0.033039 0.437643 0.007364 0.001670 5 O 0.192588 -0.039856 -0.004188 0.007364 8.091864 0.031954 6 O 0.194950 -0.015779 0.005811 0.001670 0.031954 8.052033 7 H 0.448232 -0.079174 -0.002263 0.008797 -0.036097 -0.031245 7 1 C 0.448232 2 N -0.079174 3 H -0.002263 4 H 0.008797 5 O -0.036097 6 O -0.031245 7 H 0.572391 Mulliken charges: 1 1 C 0.357421 2 N -0.448526 3 H 0.222823 4 H 0.231944 5 O -0.243629 6 O -0.239393 7 H 0.119360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476781 2 N 0.006240 5 O -0.243629 6 O -0.239393 Electronic spatial extent (au): = 245.4513 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2583 Y= 0.3693 Z= 2.1752 Tot= 3.1572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1665 YY= -24.8842 ZZ= -22.2159 XY= 0.7109 XZ= -0.1167 YZ= -3.4056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2557 YY= -1.4620 ZZ= 1.2063 XY= 0.7109 XZ= -0.1167 YZ= -3.4056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9693 YYY= 20.7913 ZZZ= 0.9572 XYY= 7.7451 XXY= 6.3447 XXZ= 1.2282 XZZ= 10.0830 YZZ= 2.4469 YYZ= -1.5131 XYZ= 1.4713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.6495 YYYY= -73.7117 ZZZZ= -131.0863 XXXY= -6.7377 XXXZ= -14.9650 YYYX= -7.9413 YYYZ= -14.4749 ZZZX= -12.7418 ZZZY= -21.7108 XXYY= -23.9627 XXZZ= -31.9182 YYZZ= -36.4770 XXYZ= -4.5365 YYXZ= -6.6346 ZZXY= 1.6708 N-N= 1.252218835581D+02 E-N=-8.267861408469D+02 KE= 2.442601048162D+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 6 -0.000087940 -0.000008566 -0.000044055 2 7 0.000003453 -0.000003426 -0.000007151 3 1 0.000000406 0.000001967 0.000001445 4 1 -0.000000282 -0.000001004 0.000001232 5 8 -0.000089849 0.000121994 0.000019502 6 8 0.000175723 -0.000110490 0.000029422 7 1 -0.000001512 -0.000000474 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175723 RMS 0.000060601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130905 RMS 0.000036970 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01825 0.03949 0.05419 0.16000 0.16000 Eigenvalues --- 0.16000 0.17333 0.21881 0.34995 0.41220 Eigenvalues --- 0.45450 0.45805 0.47125 0.473341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.87805126D-08 EMin= 1.82524658D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004325 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 2.62655 -0.00000 0.00000 -0.00001 -0.00001 2.62654 R2 2.66543 -0.00002 0.00000 -0.00003 -0.00003 2.66540 R3 2.61522 -0.00010 0.00000 -0.00019 -0.00019 2.61503 R4 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05682 R5 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 R6 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 R7 2.86105 -0.00013 0.00000 0.00000 -0.00000 2.86105 A1 2.12069 0.00000 0.00000 -0.00003 -0.00003 2.12066 A2 2.04735 0.00002 0.00000 0.00003 0.00003 2.04738 A3 1.98465 -0.00000 0.00000 -0.00001 -0.00001 1.98465 A4 1.99611 0.00000 0.00000 0.00000 0.00000 1.99611 A5 2.02809 -0.00001 0.00000 -0.00002 -0.00002 2.02807 A6 1.99041 0.00000 0.00000 0.00002 0.00002 1.99042 A7 1.97278 0.00000 0.00000 0.00001 0.00001 1.97279 A8 1.95883 -0.00000 0.00000 0.00000 0.00000 1.95883 D1 1.79710 0.00001 0.00000 0.00000 0.00000 1.79710 D2 -0.46800 0.00001 0.00000 -0.00003 -0.00003 -0.46803 D3 3.13708 -0.00001 0.00000 0.00007 0.00007 3.13715 D4 0.87198 -0.00001 0.00000 0.00004 0.00004 0.87202 D5 -0.69733 0.00000 0.00000 0.00006 0.00006 -0.69728 D6 -2.96244 0.00000 0.00000 0.00003 0.00003 -2.96241 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-9.390247D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4105 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3839 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.011 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0131 -DE/DX = 0.0 ! ! R7 R(5,6) 1.514 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.5065 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.3046 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.7123 -DE/DX = 0.0 ! ! A4 A(5,1,7) 114.3686 -DE/DX = 0.0 ! ! A5 A(6,1,7) 116.201 -DE/DX = 0.0 ! ! A6 A(1,2,3) 114.0419 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.0319 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.2327 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.9662 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -26.8146 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.7416 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 49.9608 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -39.9543 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.7351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01053659 RMS(Int)= 0.00649760 Iteration 2 RMS(Cart)= 0.00003319 RMS(Int)= 0.00649747 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00649747 Iteration 1 RMS(Cart)= 0.00172466 RMS(Int)= 0.00105910 Iteration 2 RMS(Cart)= 0.00028131 RMS(Int)= 0.00112901 Iteration 3 RMS(Cart)= 0.00004584 RMS(Int)= 0.00115265 Iteration 4 RMS(Cart)= 0.00000747 RMS(Int)= 0.00115679 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115747 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00115758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000368 -0.000030 -0.002992 2 7 0 -0.001489 -0.000846 1.386912 3 1 0 0.921249 -0.000708 1.800049 4 1 0 -0.598331 -0.717842 1.782090 5 8 0 -0.255075 -1.185562 -0.731557 6 8 0 -1.239850 0.010630 -0.625945 7 1 0 0.764207 0.640336 -0.440197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389905 0.000000 3 H 2.024594 1.011004 0.000000 4 H 2.014998 1.013149 1.680395 0.000000 5 O 1.414759 2.440444 3.032597 2.579730 0.000000 6 O 1.387921 2.363316 3.248989 2.596315 1.553000 7 H 1.088424 2.082242 2.335445 2.939340 2.111333 6 7 6 O 0.000000 7 H 2.108856 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): 19.0157757 7.7424161 6.4878186 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 124.6001054621 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= 8.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001332 0.000790 0.003462 Rot= 1.000000 0.000205 -0.000258 -0.000085 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.074116965 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003560477 -0.002368170 -0.000474152 2 7 0.001269746 0.000659079 0.000400021 3 1 0.000015328 0.000056526 0.000191179 4 1 -0.000018996 -0.000000781 -0.000190271 5 8 -0.009337533 0.013420888 0.001275513 6 8 0.011536275 -0.011792958 -0.001140892 7 1 0.000095656 0.000025415 -0.000061398 ------------------------------------------------------------------- Cartesian Forces: Max 0.013420888 RMS 0.005178732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013620329 RMS 0.003303766 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01825 0.03949 0.05559 0.16000 0.16000 Eigenvalues --- 0.16000 0.17305 0.21936 0.34995 0.41094 Eigenvalues --- 0.45450 0.45805 0.47094 0.473341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.81700910D-05 EMin= 1.82524658D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330996 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62654 0.00040 0.00000 0.00084 0.00084 2.62738 R2 2.67351 -0.00251 0.00000 -0.00326 -0.00325 2.67026 R3 2.62279 -0.00250 0.00000 -0.00305 -0.00304 2.61975 R4 2.05682 0.00011 0.00000 0.00031 0.00031 2.05713 R5 1.91052 0.00009 0.00000 0.00020 0.00020 1.91072 R6 1.91457 -0.00006 0.00000 -0.00014 -0.00014 1.91444 R7 2.93474 -0.01362 0.00000 0.00000 -0.00000 2.93474 A1 2.11092 0.00256 0.00000 0.00483 0.00481 2.11573 A2 2.03493 0.00337 0.00000 0.00739 0.00737 2.04230 A3 1.98555 -0.00091 0.00000 -0.00461 -0.00461 1.98095 A4 1.99640 -0.00048 0.00000 -0.00325 -0.00325 1.99315 A5 2.02895 -0.00074 0.00000 -0.00291 -0.00290 2.02605 A6 1.99042 0.00034 0.00000 0.00224 0.00224 1.99267 A7 1.97279 -0.00033 0.00000 -0.00192 -0.00192 1.97087 A8 1.95883 0.00002 0.00000 0.00036 0.00036 1.95919 D1 1.78414 0.00164 0.00000 -0.00349 -0.00351 1.78063 D2 -0.48099 0.00161 0.00000 -0.00428 -0.00430 -0.48530 D3 -3.13289 -0.00170 0.00000 0.00408 0.00410 -3.12878 D4 0.88517 -0.00173 0.00000 0.00329 0.00331 0.88848 D5 -0.69746 0.00015 0.00000 0.00258 0.00258 -0.69488 D6 -2.96259 0.00012 0.00000 0.00179 0.00179 -2.96080 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.007682 0.001800 NO RMS Displacement 0.003305 0.001200 NO Predicted change in Energy=-1.886098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002958 -0.001795 -0.002379 2 7 0 -0.000616 -0.000741 1.387970 3 1 0 0.922540 0.000609 1.800432 4 1 0 -0.596764 -0.717691 1.784094 5 8 0 -0.254559 -1.184504 -0.733525 6 8 0 -1.238980 0.012161 -0.630011 7 1 0 0.762415 0.637939 -0.438223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390351 0.000000 3 H 2.026494 1.011110 0.000000 4 H 2.014099 1.013076 1.680627 0.000000 5 O 1.413038 2.442647 3.034962 2.583297 0.000000 6 O 1.386314 2.367691 3.252592 2.602504 1.553000 7 H 1.088585 2.079690 2.333111 2.936630 2.107781 6 7 6 O 0.000000 7 H 2.105698 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): 19.0636288 7.7301962 6.4736588 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 124.6028515596 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= 8.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000212 0.000375 -0.001227 Rot= 1.000000 -0.000200 0.000379 0.000200 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.074138945 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761588 -0.000774440 -0.000400451 2 7 0.000035446 0.000065091 0.000034705 3 1 -0.000072609 0.000042206 -0.000155761 4 1 -0.000025382 -0.000034224 0.000160839 5 8 -0.009777830 0.012521965 0.001216702 6 8 0.010486430 -0.011962841 -0.000794121 7 1 0.000115533 0.000142244 -0.000061914 ------------------------------------------------------------------- Cartesian Forces: Max 0.012521965 RMS 0.004923387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013189693 RMS 0.003152851 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.20D-05 DEPred=-1.89D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4070D-02 Trust test= 1.17D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01819 0.03936 0.05659 0.13021 0.16000 Eigenvalues --- 0.16000 0.18138 0.22285 0.35048 0.39028 Eigenvalues --- 0.45507 0.45979 0.46619 0.474961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10652054D-06 EMin= 1.81921576D-02 Quartic linear search produced a step of 0.19515. Iteration 1 RMS(Cart)= 0.00154598 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.00004 0.00016 0.00001 0.00017 2.62756 R2 2.67026 -0.00190 -0.00063 -0.00112 -0.00175 2.66851 R3 2.61975 -0.00195 -0.00059 -0.00128 -0.00187 2.61789 R4 2.05713 0.00019 0.00006 0.00061 0.00067 2.05780 R5 1.91072 -0.00013 0.00004 -0.00036 -0.00032 1.91040 R6 1.91444 0.00010 -0.00003 0.00028 0.00026 1.91469 R7 2.93474 -0.01319 -0.00000 0.00000 -0.00000 2.93474 A1 2.11573 0.00192 0.00094 0.00098 0.00192 2.11765 A2 2.04230 0.00221 0.00144 -0.00045 0.00098 2.04328 A3 1.98095 -0.00028 -0.00090 -0.00047 -0.00137 1.97957 A4 1.99315 -0.00012 -0.00063 0.00024 -0.00039 1.99275 A5 2.02605 -0.00019 -0.00057 -0.00053 -0.00110 2.02495 A6 1.99267 -0.00022 0.00044 -0.00171 -0.00127 1.99140 A7 1.97087 0.00025 -0.00038 0.00220 0.00183 1.97269 A8 1.95919 -0.00000 0.00007 0.00016 0.00023 1.95942 D1 1.78063 0.00219 -0.00069 0.00127 0.00058 1.78120 D2 -0.48530 0.00216 -0.00084 0.00056 -0.00029 -0.48558 D3 -3.12878 -0.00211 0.00080 0.00217 0.00298 -3.12581 D4 0.88848 -0.00214 0.00065 0.00146 0.00211 0.89060 D5 -0.69488 0.00000 0.00050 0.00009 0.00059 -0.69429 D6 -2.96080 -0.00002 0.00035 -0.00062 -0.00027 -2.96107 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.004327 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-2.059259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003580 -0.002981 -0.002394 2 7 0 -0.001044 -0.001197 1.388045 3 1 0 0.922536 0.001386 1.799132 4 1 0 -0.596579 -0.717621 1.786384 5 8 0 -0.254208 -1.184058 -0.734726 6 8 0 -1.238163 0.012940 -0.630627 7 1 0 0.762115 0.637510 -0.437454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390443 0.000000 3 H 2.025637 1.010940 0.000000 4 H 2.015461 1.013212 1.680727 0.000000 5 O 1.412115 2.443238 3.034871 2.586653 0.000000 6 O 1.385325 2.367636 3.251536 2.605243 1.552999 7 H 1.088942 2.079136 2.330817 2.937326 2.106987 6 7 6 O 0.000000 7 H 2.104404 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): 19.0769817 7.7303429 6.4724357 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 124.6220246525 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000307 -0.000099 -0.000289 Rot= 1.000000 -0.000189 0.000178 0.000106 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.074141076 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008911 0.000008999 -0.000182376 2 7 -0.000081556 -0.000085355 0.000037399 3 1 0.000020801 0.000017686 -0.000002357 4 1 0.000041839 0.000023714 0.000015054 5 8 -0.009905402 0.012093077 0.001126541 6 8 0.009849755 -0.012063911 -0.001044571 7 1 0.000065652 0.000005790 0.000050309 ------------------------------------------------------------------- Cartesian Forces: Max 0.012093077 RMS 0.004827176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013067373 RMS 0.003117879 Search for a local minimum. Step number 3 out of a maximum of 31 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= -2.13D-06 DEPred=-2.06D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-03 DXNew= 5.0454D-01 1.7558D-02 Trust test= 1.03D+00 RLast= 5.85D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01764 0.03909 0.05799 0.12230 0.16000 Eigenvalues --- 0.16508 0.18692 0.22417 0.34703 0.37725 Eigenvalues --- 0.45546 0.46017 0.46971 0.484291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.98558294D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09850 -0.09850 Iteration 1 RMS(Cart)= 0.00033718 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62756 0.00005 0.00002 0.00010 0.00012 2.62767 R2 2.66851 -0.00153 -0.00017 -0.00008 -0.00025 2.66826 R3 2.61789 -0.00135 -0.00018 0.00020 0.00002 2.61790 R4 2.05780 0.00003 0.00007 0.00004 0.00010 2.05791 R5 1.91040 0.00002 -0.00003 0.00006 0.00003 1.91043 R6 1.91469 -0.00004 0.00003 -0.00010 -0.00007 1.91462 R7 2.93474 -0.01307 -0.00000 0.00000 0.00000 2.93474 A1 2.11765 0.00171 0.00019 -0.00046 -0.00027 2.11738 A2 2.04328 0.00223 0.00010 -0.00000 0.00009 2.04337 A3 1.97957 -0.00020 -0.00014 -0.00020 -0.00033 1.97924 A4 1.99275 0.00001 -0.00004 0.00021 0.00017 1.99293 A5 2.02495 -0.00009 -0.00011 0.00063 0.00052 2.02547 A6 1.99140 -0.00003 -0.00013 -0.00004 -0.00016 1.99123 A7 1.97269 0.00005 0.00018 0.00020 0.00038 1.97308 A8 1.95942 -0.00001 0.00002 -0.00005 -0.00002 1.95940 D1 1.78120 0.00229 0.00006 0.00040 0.00046 1.78166 D2 -0.48558 0.00229 -0.00003 0.00031 0.00028 -0.48530 D3 -3.12581 -0.00232 0.00029 0.00018 0.00047 -3.12533 D4 0.89060 -0.00233 0.00021 0.00009 0.00030 0.89089 D5 -0.69429 0.00007 0.00006 0.00099 0.00104 -0.69324 D6 -2.96107 0.00006 -0.00003 0.00090 0.00087 -2.96020 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-9.068460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4121 -DE/DX = -0.0015 ! ! R3 R(1,6) 1.3853 -DE/DX = -0.0013 ! ! R4 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0109 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 1.553 -DE/DX = -0.0131 ! ! A1 A(2,1,5) 121.3324 -DE/DX = 0.0017 ! ! A2 A(2,1,6) 117.0714 -DE/DX = 0.0022 ! ! A3 A(2,1,7) 113.4212 -DE/DX = -0.0002 ! ! A4 A(5,1,7) 114.1764 -DE/DX = 0.0 ! ! A5 A(6,1,7) 116.021 -DE/DX = -0.0001 ! ! A6 A(1,2,3) 114.0985 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.0269 -DE/DX = 0.0001 ! ! A8 A(3,2,4) 112.2666 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.0553 -DE/DX = 0.0023 ! ! D2 D(5,1,2,4) -27.8219 -DE/DX = 0.0023 ! ! D3 D(6,1,2,3) -179.0954 -DE/DX = -0.0023 ! ! D4 D(6,1,2,4) 51.0274 -DE/DX = -0.0023 ! ! D5 D(7,1,2,3) -39.7798 -DE/DX = 0.0001 ! ! D6 D(7,1,2,4) -169.6569 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01058898 RMS(Int)= 0.00649815 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00649802 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00649802 Iteration 1 RMS(Cart)= 0.00173360 RMS(Int)= 0.00105958 Iteration 2 RMS(Cart)= 0.00028287 RMS(Int)= 0.00112955 Iteration 3 RMS(Cart)= 0.00004612 RMS(Int)= 0.00115322 Iteration 4 RMS(Cart)= 0.00000752 RMS(Int)= 0.00115737 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00115805 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00115817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003373 -0.002960 -0.005581 2 7 0 -0.002697 -0.002175 1.384923 3 1 0 0.920412 0.000938 1.797104 4 1 0 -0.598129 -0.719169 1.782293 5 8 0 -0.239503 -1.197628 -0.728846 6 8 0 -1.248382 0.029227 -0.621829 7 1 0 0.762753 0.637744 -0.439705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390504 0.000000 3 H 2.025603 1.010957 0.000000 4 H 2.015734 1.013174 1.680696 0.000000 5 O 1.416369 2.439919 3.026944 2.581348 0.000000 6 O 1.389548 2.362154 3.248954 2.600525 1.592000 7 H 1.088997 2.079586 2.331028 2.937769 2.111092 6 7 6 O 0.000000 7 H 2.109058 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): 18.3780062 7.7976362 6.4406450 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 124.0248386647 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= 8.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001194 0.000826 0.003470 Rot= 1.000000 0.000211 -0.000244 -0.000071 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.072483772 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 6 -0.003412072 -0.002364145 -0.000507770 2 7 0.001186932 0.000634782 0.000458543 3 1 0.000020755 0.000058040 0.000183310 4 1 0.000002439 0.000003643 -0.000185929 5 8 -0.017358775 0.023219353 0.002125863 6 8 0.019521125 -0.021547509 -0.001993536 7 1 0.000039597 -0.000004165 -0.000080481 ------------------------------------------------------------------- Cartesian Forces: Max 0.023219353 RMS 0.009034114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024208352 RMS 0.005804985 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01764 0.03908 0.05933 0.12223 0.16000 Eigenvalues --- 0.16511 0.18694 0.22471 0.34703 0.37683 Eigenvalues --- 0.45546 0.46016 0.46972 0.484171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.92873700D-05 EMin= 1.76435849D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00512003 RMS(Int)= 0.00002580 Iteration 2 RMS(Cart)= 0.00001953 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62767 0.00046 0.00000 0.00148 0.00148 2.62915 R2 2.67655 -0.00377 0.00000 -0.00584 -0.00582 2.67073 R3 2.62587 -0.00365 0.00000 -0.00477 -0.00475 2.62112 R4 2.05791 0.00006 0.00000 0.00113 0.00113 2.05904 R5 1.91043 0.00009 0.00000 -0.00001 -0.00001 1.91042 R6 1.91462 -0.00008 0.00000 -0.00013 -0.00013 1.91449 R7 3.00844 -0.02421 0.00000 0.00000 -0.00000 3.00844 A1 2.10738 0.00402 0.00000 0.00612 0.00609 2.11347 A2 2.03075 0.00518 0.00000 0.00869 0.00866 2.03942 A3 1.98010 -0.00096 0.00000 -0.00689 -0.00688 1.97322 A4 1.99322 -0.00055 0.00000 -0.00338 -0.00338 1.98983 A5 2.02630 -0.00087 0.00000 -0.00284 -0.00283 2.02347 A6 1.99123 0.00032 0.00000 0.00041 0.00041 1.99164 A7 1.97308 -0.00031 0.00000 0.00108 0.00108 1.97416 A8 1.95940 0.00002 0.00000 0.00047 0.00046 1.95986 D1 1.76884 0.00345 0.00000 -0.00135 -0.00138 1.76745 D2 -0.49812 0.00343 0.00000 -0.00342 -0.00345 -0.50157 D3 -3.11234 -0.00352 0.00000 0.00902 0.00906 -3.10328 D4 0.90389 -0.00355 0.00000 0.00695 0.00699 0.91088 D5 -0.69341 0.00015 0.00000 0.00636 0.00636 -0.68705 D6 -2.96037 0.00013 0.00000 0.00430 0.00429 -2.95608 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.010380 0.001800 NO RMS Displacement 0.005111 0.001200 NO Predicted change in Energy=-2.371196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007778 -0.005845 -0.005282 2 7 0 -0.002715 -0.002920 1.385995 3 1 0 0.921501 0.004091 1.795626 4 1 0 -0.595512 -0.719794 1.787319 5 8 0 -0.238987 -1.195839 -0.731811 6 8 0 -1.246932 0.032001 -0.627322 7 1 0 0.761502 0.634285 -0.436167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391289 0.000000 3 H 2.026555 1.010951 0.000000 4 H 2.017070 1.013103 1.680894 0.000000 5 O 1.413289 2.442126 3.028944 2.588387 0.000000 6 O 1.387036 2.367011 3.251701 2.611520 1.592000 7 H 1.089597 2.076134 2.324575 2.935798 2.106594 6 7 6 O 0.000000 7 H 2.105492 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): 18.4345091 7.7852417 6.4254436 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 124.0462073185 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-5066/634806/Gau-158217.chk" B after Tr= 0.000112 0.000342 -0.001752 Rot= 1.000000 -0.000408 0.000640 0.000408 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.072507330 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 6 0.000258468 -0.000073490 0.000075477 2 7 -0.000017996 0.000067814 0.000010181 3 1 -0.000037290 0.000022970 -0.000010142 4 1 -0.000026729 -0.000050002 -0.000028008 5 8 -0.017961556 0.021768650 0.001824194 6 8 0.017910846 -0.021755870 -0.001829996 7 1 -0.000125743 0.000019927 -0.000041706 ------------------------------------------------------------------- Cartesian Forces: Max 0.021768650 RMS 0.008721597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023639538 RMS 0.005640387 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.36D-05 DEPred=-2.37D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3216D-02 Trust test= 9.93D-01 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01748 0.03902 0.06088 0.12564 0.16001 Eigenvalues --- 0.16406 0.18030 0.22597 0.34734 0.37725 Eigenvalues --- 0.45550 0.46042 0.46941 0.484181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.84078168D-07 EMin= 1.74766632D-02 Quartic linear search produced a step of -0.02379. Iteration 1 RMS(Cart)= 0.00065408 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000054 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 2.62915 -0.00003 -0.00004 -0.00001 -0.00004 2.62911 R2 2.67073 -0.00263 0.00014 -0.00001 0.00012 2.67085 R3 2.62112 -0.00260 0.00011 -0.00013 -0.00002 2.62110 R4 2.05904 -0.00006 -0.00003 -0.00016 -0.00019 2.05885 R5 1.91042 -0.00004 0.00000 -0.00006 -0.00006 1.91036 R6 1.91449 0.00004 0.00000 0.00007 0.00007 1.91456 R7 3.00844 -0.02364 0.00000 0.00000 0.00000 3.00844 A1 2.11347 0.00331 -0.00014 0.00045 0.00030 2.11378 A2 2.03942 0.00402 -0.00021 -0.00033 -0.00053 2.03888 A3 1.97322 -0.00019 0.00016 0.00030 0.00047 1.97368 A4 1.98983 -0.00011 0.00008 0.00037 0.00045 1.99028 A5 2.02347 -0.00033 0.00007 -0.00108 -0.00102 2.02245 A6 1.99164 0.00003 -0.00001 0.00027 0.00026 1.99190 A7 1.97416 -0.00007 -0.00003 -0.00052 -0.00054 1.97362 A8 1.95986 0.00003 -0.00001 0.00017 0.00015 1.96002 D1 1.76745 0.00415 0.00003 0.00159 0.00162 1.76907 D2 -0.50157 0.00416 0.00008 0.00159 0.00167 -0.49990 D3 -3.10328 -0.00411 -0.00022 0.00165 0.00143 -3.10185 D4 0.91088 -0.00411 -0.00017 0.00165 0.00148 0.91236 D5 -0.68705 -0.00002 -0.00015 -0.00016 -0.00031 -0.68737 D6 -2.95608 -0.00002 -0.00010 -0.00016 -0.00026 -2.95634 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-2.700494D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4133 -DE/DX = -0.0026 ! ! R3 R(1,6) 1.387 -DE/DX = -0.0026 ! ! R4 R(1,7) 1.0896 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.011 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0131 -DE/DX = 0.0 ! ! R7 R(5,6) 1.592 -DE/DX = -0.0236 ! ! A1 A(2,1,5) 121.0931 -DE/DX = 0.0033 ! ! A2 A(2,1,6) 116.85 -DE/DX = 0.004 ! ! A3 A(2,1,7) 113.057 -DE/DX = -0.0002 ! ! A4 A(5,1,7) 114.0091 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 115.9362 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.1126 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.111 -DE/DX = -0.0001 ! ! A8 A(3,2,4) 112.2918 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.2676 -DE/DX = 0.0042 ! ! D2 D(5,1,2,4) -28.738 -DE/DX = 0.0042 ! ! D3 D(6,1,2,3) -177.805 -DE/DX = -0.0041 ! ! D4 D(6,1,2,4) 52.1894 -DE/DX = -0.0041 ! ! D5 D(7,1,2,3) -39.3653 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.3709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01064167 RMS(Int)= 0.00649983 Iteration 2 RMS(Cart)= 0.00003381 RMS(Int)= 0.00649969 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00649969 Iteration 1 RMS(Cart)= 0.00174326 RMS(Int)= 0.00106067 Iteration 2 RMS(Cart)= 0.00028467 RMS(Int)= 0.00113076 Iteration 3 RMS(Cart)= 0.00004646 RMS(Int)= 0.00115449 Iteration 4 RMS(Cart)= 0.00000758 RMS(Int)= 0.00115865 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00115934 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00115945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007011 -0.006316 -0.008407 2 7 0 -0.004257 -0.003794 1.382854 3 1 0 0.919134 0.003998 1.794243 4 1 0 -0.597144 -0.721586 1.782495 5 8 0 -0.224637 -1.209686 -0.725915 6 8 0 -1.256574 0.048721 -0.617848 7 1 0 0.761569 0.634642 -0.439063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391266 0.000000 3 H 2.026672 1.010917 0.000000 4 H 2.016730 1.013140 1.680985 0.000000 5 O 1.417843 2.439191 3.021993 2.582465 0.000000 6 O 1.391350 2.360903 3.248675 2.605738 1.631000 7 H 1.089498 2.076889 2.325982 2.936116 2.111026 6 7 6 O 0.000000 7 H 2.109067 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): 17.7671217 7.8551327 6.3933148 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 123.4740232173 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= 8.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001705 0.000523 0.003710 Rot= 1.000000 0.000235 -0.000269 0.000126 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.070007446 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 6 -0.003350482 -0.002275653 -0.000414949 2 7 0.001174546 0.000622453 0.000456524 3 1 0.000015558 0.000027575 0.000178191 4 1 -0.000014390 -0.000011785 -0.000166410 5 8 -0.023798763 0.031237737 0.002793861 6 8 0.025975589 -0.029530582 -0.002682182 7 1 -0.000002059 -0.000069745 -0.000165034 ------------------------------------------------------------------- Cartesian Forces: Max 0.031237737 RMS 0.012194082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032814951 RMS 0.007850447 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01748 0.03903 0.06214 0.12560 0.16001 Eigenvalues --- 0.16408 0.18032 0.22644 0.34734 0.37675 Eigenvalues --- 0.45549 0.46041 0.46942 0.484061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.84288961D-05 EMin= 1.74773677D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00490244 RMS(Int)= 0.00002475 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00001798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001798 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.00047 0.00000 0.00145 0.00145 2.63056 R2 2.67934 -0.00487 0.00000 -0.00577 -0.00574 2.67359 R3 2.62927 -0.00463 0.00000 -0.00463 -0.00461 2.62466 R4 2.05885 0.00002 0.00000 0.00083 0.00083 2.05968 R5 1.91036 0.00009 0.00000 -0.00009 -0.00009 1.91027 R6 1.91456 -0.00005 0.00000 -0.00000 -0.00000 1.91455 R7 3.08214 -0.03281 0.00000 0.00000 -0.00000 3.08214 A1 2.10354 0.00525 0.00000 0.00633 0.00630 2.10984 A2 2.02609 0.00672 0.00000 0.00819 0.00816 2.03425 A3 1.97449 -0.00091 0.00000 -0.00581 -0.00580 1.96869 A4 1.99058 -0.00067 0.00000 -0.00378 -0.00378 1.98680 A5 2.02322 -0.00099 0.00000 -0.00412 -0.00411 2.01911 A6 1.99190 0.00030 0.00000 0.00051 0.00051 1.99241 A7 1.97362 -0.00030 0.00000 0.00052 0.00052 1.97413 A8 1.96002 0.00001 0.00000 0.00043 0.00043 1.96045 D1 1.75639 0.00485 0.00000 -0.00123 -0.00127 1.75512 D2 -0.51259 0.00484 0.00000 -0.00281 -0.00285 -0.51544 D3 -3.08901 -0.00499 0.00000 0.00918 0.00922 -3.07979 D4 0.92519 -0.00500 0.00000 0.00760 0.00764 0.93283 D5 -0.68752 0.00018 0.00000 0.00518 0.00518 -0.68234 D6 -2.95650 0.00016 0.00000 0.00360 0.00360 -2.95290 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-2.297747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011014 -0.009357 -0.007928 2 7 0 -0.004231 -0.004415 1.384080 3 1 0 0.920070 0.007069 1.793220 4 1 0 -0.594636 -0.722327 1.787160 5 8 0 -0.224095 -1.207892 -0.728887 6 8 0 -1.254812 0.051699 -0.622997 7 1 0 0.759798 0.631202 -0.436288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392033 0.000000 3 H 2.027640 1.010871 0.000000 4 H 2.017742 1.013138 1.681187 0.000000 5 O 1.414804 2.441582 3.024280 2.589124 0.000000 6 O 1.388910 2.365472 3.251186 2.616066 1.631000 7 H 1.089936 2.074003 2.320762 2.934323 2.106163 6 7 6 O 0.000000 7 H 2.104599 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): 17.8199291 7.8429393 6.3786225 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 123.4963613382 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-5066/634806/Gau-158217.chk" B after Tr= 0.000453 0.000353 -0.001496 Rot= 1.000000 -0.000409 0.000648 0.000467 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.070030736 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108405 0.000061631 -0.000003869 2 7 -0.000040775 -0.000025200 -0.000014681 3 1 0.000000836 -0.000012450 0.000001803 4 1 -0.000008772 -0.000020446 0.000002471 5 8 -0.024370837 0.029805508 0.002563187 6 8 0.024315824 -0.029796092 -0.002509174 7 1 -0.000004682 -0.000012951 -0.000039736 ------------------------------------------------------------------- Cartesian Forces: Max 0.029805508 RMS 0.011900898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032242940 RMS 0.007693294 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.33D-05 DEPred=-2.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1610D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01751 0.03900 0.06231 0.12540 0.16001 Eigenvalues --- 0.16257 0.17909 0.22649 0.34731 0.37592 Eigenvalues --- 0.45553 0.46052 0.47037 0.484041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03930911D-07 EMin= 1.75141522D-02 Quartic linear search produced a step of -0.01083. Iteration 1 RMS(Cart)= 0.00030488 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63056 -0.00001 -0.00002 -0.00000 -0.00002 2.63054 R2 2.67359 -0.00379 0.00006 -0.00021 -0.00014 2.67345 R3 2.62466 -0.00356 0.00005 0.00002 0.00007 2.62473 R4 2.05968 0.00000 -0.00001 0.00002 0.00001 2.05969 R5 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 R6 1.91455 0.00002 0.00000 0.00005 0.00005 1.91460 R7 3.08214 -0.03224 0.00000 0.00000 0.00000 3.08214 A1 2.10984 0.00450 -0.00007 -0.00030 -0.00037 2.10947 A2 2.03425 0.00564 -0.00009 0.00004 -0.00005 2.03420 A3 1.96869 -0.00028 0.00006 0.00035 0.00041 1.96909 A4 1.98680 -0.00014 0.00004 -0.00022 -0.00018 1.98662 A5 2.01911 -0.00034 0.00004 -0.00006 -0.00002 2.01909 A6 1.99241 0.00000 -0.00001 0.00001 0.00001 1.99241 A7 1.97413 -0.00001 -0.00001 -0.00011 -0.00012 1.97402 A8 1.96045 -0.00000 -0.00000 -0.00003 -0.00004 1.96041 D1 1.75512 0.00552 0.00001 0.00034 0.00035 1.75547 D2 -0.51544 0.00553 0.00003 0.00048 0.00051 -0.51493 D3 -3.07979 -0.00561 -0.00010 0.00029 0.00019 -3.07960 D4 0.93283 -0.00560 -0.00008 0.00043 0.00035 0.93318 D5 -0.68234 0.00007 -0.00006 0.00065 0.00059 -0.68175 D6 -2.95290 0.00008 -0.00004 0.00079 0.00075 -2.95215 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.029657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4148 -DE/DX = -0.0038 ! ! R3 R(1,6) 1.3889 -DE/DX = -0.0036 ! ! R4 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0109 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0131 -DE/DX = 0.0 ! ! R7 R(5,6) 1.631 -DE/DX = -0.0322 ! ! A1 A(2,1,5) 120.8848 -DE/DX = 0.0045 ! ! A2 A(2,1,6) 116.554 -DE/DX = 0.0056 ! ! A3 A(2,1,7) 112.7974 -DE/DX = -0.0003 ! ! A4 A(5,1,7) 113.835 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 115.6862 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.1564 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1095 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.3253 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.561 -DE/DX = 0.0055 ! ! D2 D(5,1,2,4) -29.5323 -DE/DX = 0.0055 ! ! D3 D(6,1,2,3) -176.4592 -DE/DX = -0.0056 ! ! D4 D(6,1,2,4) 53.4475 -DE/DX = -0.0056 ! ! D5 D(7,1,2,3) -39.0952 -DE/DX = 0.0001 ! ! D6 D(7,1,2,4) -169.1886 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01069447 RMS(Int)= 0.00650273 Iteration 2 RMS(Cart)= 0.00003425 RMS(Int)= 0.00650259 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00650259 Iteration 1 RMS(Cart)= 0.00175368 RMS(Int)= 0.00106241 Iteration 2 RMS(Cart)= 0.00028671 RMS(Int)= 0.00113269 Iteration 3 RMS(Cart)= 0.00004685 RMS(Int)= 0.00115652 Iteration 4 RMS(Cart)= 0.00000765 RMS(Int)= 0.00116070 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116139 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00116150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010726 -0.009287 -0.011157 2 7 0 -0.005906 -0.005317 1.380852 3 1 0 0.917809 0.006478 1.791310 4 1 0 -0.596341 -0.724043 1.782498 5 8 0 -0.209238 -1.221438 -0.722311 6 8 0 -1.264707 0.068170 -0.613693 7 1 0 0.760189 0.631415 -0.439140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392023 0.000000 3 H 2.027637 1.010873 0.000000 4 H 2.017677 1.013163 1.681187 0.000000 5 O 1.419316 2.437948 3.016009 2.582890 0.000000 6 O 1.393383 2.359702 3.248264 2.610756 1.670000 7 H 1.089943 2.074777 2.321702 2.934811 2.110222 6 7 6 O 0.000000 7 H 2.109008 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): 17.1798884 7.9163007 6.3465162 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 122.9477980206 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 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001432 0.000914 0.003879 Rot= 1.000000 0.000245 -0.000247 -0.000048 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.066847941 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 6 -0.003320117 -0.002329116 -0.000477299 2 7 0.001120696 0.000639023 0.000504023 3 1 0.000027690 0.000007739 0.000181719 4 1 -0.000012734 0.000007123 -0.000172600 5 8 -0.029009614 0.037697241 0.003276331 6 8 0.031263120 -0.035955214 -0.003131314 7 1 -0.000069040 -0.000066795 -0.000180860 ------------------------------------------------------------------- Cartesian Forces: Max 0.037697241 RMS 0.014755208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039745728 RMS 0.009501609 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01751 0.03901 0.06357 0.12536 0.16001 Eigenvalues --- 0.16258 0.17911 0.22700 0.34731 0.37539 Eigenvalues --- 0.45553 0.46051 0.47039 0.483911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.96279317D-05 EMin= 1.75146949D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00481228 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 0.00052 0.00000 0.00153 0.00153 2.63208 R2 2.68212 -0.00578 0.00000 -0.00598 -0.00595 2.67617 R3 2.63311 -0.00558 0.00000 -0.00472 -0.00470 2.62842 R4 2.05969 -0.00002 0.00000 0.00072 0.00072 2.06042 R5 1.91027 0.00010 0.00000 -0.00005 -0.00005 1.91022 R6 1.91460 -0.00007 0.00000 -0.00000 -0.00000 1.91460 R7 3.15584 -0.03975 0.00000 0.00000 -0.00000 3.15584 A1 2.09898 0.00635 0.00000 0.00646 0.00643 2.10541 A2 2.02126 0.00794 0.00000 0.00800 0.00796 2.02922 A3 1.96984 -0.00091 0.00000 -0.00544 -0.00543 1.96441 A4 1.98691 -0.00072 0.00000 -0.00406 -0.00406 1.98285 A5 2.01979 -0.00105 0.00000 -0.00468 -0.00468 2.01511 A6 1.99241 0.00030 0.00000 0.00043 0.00043 1.99284 A7 1.97402 -0.00030 0.00000 0.00037 0.00037 1.97438 A8 1.96041 0.00001 0.00000 0.00030 0.00030 1.96071 D1 1.74292 0.00596 0.00000 -0.00201 -0.00205 1.74087 D2 -0.52748 0.00595 0.00000 -0.00319 -0.00322 -0.53070 D3 -3.06691 -0.00609 0.00000 0.00874 0.00878 -3.05813 D4 0.94587 -0.00610 0.00000 0.00757 0.00760 0.95348 D5 -0.68189 0.00014 0.00000 0.00408 0.00408 -0.67781 D6 -2.95229 0.00013 0.00000 0.00291 0.00291 -2.94938 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.009455 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-2.325356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014645 -0.012399 -0.010627 2 7 0 -0.005870 -0.005840 1.382166 3 1 0 0.918776 0.009136 1.790350 4 1 0 -0.594021 -0.724558 1.787157 5 8 0 -0.208418 -1.219558 -0.725293 6 8 0 -1.262793 0.071111 -0.618696 7 1 0 0.758049 0.628087 -0.436696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392836 0.000000 3 H 2.028609 1.010846 0.000000 4 H 2.018632 1.013161 1.681330 0.000000 5 O 1.416167 2.440393 3.018064 2.589617 0.000000 6 O 1.390898 2.364155 3.250629 2.620778 1.670000 7 H 1.090326 2.072123 2.317038 2.933132 2.105026 6 7 6 O 0.000000 7 H 2.104079 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): 17.2297245 7.9044453 6.3322391 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 122.9727382311 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= 9.14D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000616 0.000447 -0.001368 Rot= 1.000000 -0.000419 0.000662 0.000424 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.066871444 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 6 0.000113935 0.000073189 -0.000118373 2 7 -0.000061884 -0.000024244 0.000016673 3 1 0.000006324 -0.000025996 0.000003962 4 1 -0.000011178 -0.000007602 -0.000000207 5 8 -0.029588128 0.036206989 0.003058816 6 8 0.029545820 -0.036231207 -0.002950649 7 1 -0.000004889 0.000008871 -0.000010222 ------------------------------------------------------------------- Cartesian Forces: Max 0.036231207 RMS 0.014458743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039153130 RMS 0.009343073 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.35D-05 DEPred=-2.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0588D-02 Trust test= 1.01D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01764 0.03899 0.06376 0.12419 0.16001 Eigenvalues --- 0.16219 0.17826 0.22724 0.34727 0.37370 Eigenvalues --- 0.45556 0.46053 0.47033 0.483911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.83291196D-08 EMin= 1.76431902D-02 Quartic linear search produced a step of -0.01975. Iteration 1 RMS(Cart)= 0.00024755 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00002 -0.00003 0.00008 0.00005 2.63213 R2 2.67617 -0.00469 0.00012 -0.00023 -0.00011 2.67605 R3 2.62842 -0.00449 0.00009 -0.00011 -0.00002 2.62840 R4 2.06042 0.00001 -0.00001 0.00003 0.00001 2.06043 R5 1.91022 0.00001 0.00000 0.00002 0.00002 1.91024 R6 1.91460 0.00001 0.00000 0.00002 0.00002 1.91462 R7 3.15584 -0.03915 0.00000 0.00000 0.00000 3.15584 A1 2.10541 0.00560 -0.00013 -0.00028 -0.00041 2.10500 A2 2.02922 0.00690 -0.00016 -0.00008 -0.00024 2.02898 A3 1.96441 -0.00034 0.00011 0.00019 0.00030 1.96471 A4 1.98285 -0.00013 0.00008 0.00001 0.00009 1.98294 A5 2.01511 -0.00034 0.00009 -0.00000 0.00009 2.01521 A6 1.99284 0.00000 -0.00001 0.00002 0.00001 1.99285 A7 1.97438 -0.00001 -0.00001 -0.00013 -0.00014 1.97424 A8 1.96071 -0.00000 -0.00001 -0.00005 -0.00006 1.96065 D1 1.74087 0.00664 0.00004 0.00008 0.00012 1.74099 D2 -0.53070 0.00665 0.00006 0.00026 0.00032 -0.53038 D3 -3.05813 -0.00674 -0.00017 0.00003 -0.00014 -3.05828 D4 0.95348 -0.00673 -0.00015 0.00021 0.00006 0.95354 D5 -0.67781 0.00006 -0.00008 0.00016 0.00008 -0.67773 D6 -2.94938 0.00007 -0.00006 0.00034 0.00029 -2.94910 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-2.881076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4162 -DE/DX = -0.0047 ! ! R3 R(1,6) 1.3909 -DE/DX = -0.0045 ! ! R4 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0108 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 1.67 -DE/DX = -0.0392 ! ! A1 A(2,1,5) 120.6311 -DE/DX = 0.0056 ! ! A2 A(2,1,6) 116.2657 -DE/DX = 0.0069 ! ! A3 A(2,1,7) 112.5525 -DE/DX = -0.0003 ! ! A4 A(5,1,7) 113.6091 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 115.4575 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.1813 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1239 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.3402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 99.7447 -DE/DX = 0.0066 ! ! D2 D(5,1,2,4) -30.4069 -DE/DX = 0.0066 ! ! D3 D(6,1,2,3) -175.2181 -DE/DX = -0.0067 ! ! D4 D(6,1,2,4) 54.6303 -DE/DX = -0.0067 ! ! D5 D(7,1,2,3) -38.8356 -DE/DX = 0.0001 ! ! D6 D(7,1,2,4) -168.9872 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01074755 RMS(Int)= 0.00650733 Iteration 2 RMS(Cart)= 0.00003475 RMS(Int)= 0.00650718 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00650718 Iteration 1 RMS(Cart)= 0.00176508 RMS(Int)= 0.00106499 Iteration 2 RMS(Cart)= 0.00028906 RMS(Int)= 0.00113554 Iteration 3 RMS(Cart)= 0.00004732 RMS(Int)= 0.00115950 Iteration 4 RMS(Cart)= 0.00000774 RMS(Int)= 0.00116372 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116441 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00116453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014338 -0.012369 -0.014022 2 7 0 -0.007548 -0.006726 1.378812 3 1 0 0.916514 0.008342 1.788339 4 1 0 -0.595889 -0.726114 1.782365 5 8 0 -0.193450 -1.233152 -0.718490 6 8 0 -1.272576 0.087529 -0.609089 7 1 0 0.758367 0.628469 -0.439556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392861 0.000000 3 H 2.028649 1.010856 0.000000 4 H 2.018573 1.013173 1.681316 0.000000 5 O 1.420799 2.436669 3.009572 2.583277 0.000000 6 O 1.395438 2.358162 3.247467 2.615143 1.709000 7 H 1.090333 2.072814 2.317991 2.933570 2.109359 6 7 6 O 0.000000 7 H 2.108574 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): 16.6171349 7.9809745 6.2999707 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 122.4456831211 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= 9.28D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001503 0.000885 0.003969 Rot= 1.000000 0.000259 -0.000264 -0.000066 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.063142949 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 6 -0.003348172 -0.002362006 -0.000602640 2 7 0.001090971 0.000622447 0.000553316 3 1 0.000034365 -0.000005734 0.000185026 4 1 -0.000024195 0.000012179 -0.000163735 5 8 -0.033103692 0.042894569 0.003694329 6 8 0.035454651 -0.041070819 -0.003460682 7 1 -0.000103927 -0.000090637 -0.000205614 ------------------------------------------------------------------- Cartesian Forces: Max 0.042894569 RMS 0.016796298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045230660 RMS 0.010810681 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01764 0.03900 0.06503 0.12416 0.16001 Eigenvalues --- 0.16219 0.17828 0.22775 0.34727 0.37314 Eigenvalues --- 0.45556 0.46052 0.47035 0.483771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.15497864D-05 EMin= 1.76436334D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00469152 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001897 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00058 0.00000 0.00172 0.00172 2.63385 R2 2.68492 -0.00665 0.00000 -0.00640 -0.00637 2.67855 R3 2.63700 -0.00641 0.00000 -0.00494 -0.00491 2.63208 R4 2.06043 -0.00005 0.00000 0.00066 0.00066 2.06109 R5 1.91024 0.00011 0.00000 -0.00002 -0.00002 1.91022 R6 1.91462 -0.00006 0.00000 0.00003 0.00003 1.91465 R7 3.22954 -0.04523 0.00000 0.00000 -0.00000 3.22954 A1 2.09429 0.00723 0.00000 0.00635 0.00632 2.10061 A2 2.01588 0.00894 0.00000 0.00780 0.00777 2.02365 A3 1.96539 -0.00086 0.00000 -0.00516 -0.00515 1.96024 A4 1.98322 -0.00077 0.00000 -0.00438 -0.00438 1.97884 A5 2.01585 -0.00108 0.00000 -0.00487 -0.00487 2.01098 A6 1.99285 0.00030 0.00000 0.00035 0.00035 1.99321 A7 1.97424 -0.00029 0.00000 0.00032 0.00032 1.97456 A8 1.96065 0.00000 0.00000 0.00017 0.00017 1.96082 D1 1.72857 0.00678 0.00000 -0.00321 -0.00325 1.72533 D2 -0.54280 0.00677 0.00000 -0.00409 -0.00413 -0.54693 D3 -3.04573 -0.00693 0.00000 0.00791 0.00795 -3.03779 D4 0.96608 -0.00694 0.00000 0.00702 0.00706 0.97314 D5 -0.67785 0.00013 0.00000 0.00309 0.00309 -0.67476 D6 -2.94922 0.00012 0.00000 0.00221 0.00221 -2.94701 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.009103 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-2.395940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018268 -0.015428 -0.013529 2 7 0 -0.007486 -0.007172 1.380177 3 1 0 0.917565 0.010390 1.787345 4 1 0 -0.593879 -0.726297 1.787060 5 8 0 -0.192177 -1.231096 -0.721348 6 8 0 -1.270612 0.090310 -0.613906 7 1 0 0.755937 0.625271 -0.437441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393773 0.000000 3 H 2.029679 1.010847 0.000000 4 H 2.019600 1.013189 1.681420 0.000000 5 O 1.417428 2.438957 3.011039 2.590038 0.000000 6 O 1.392838 2.362490 3.249693 2.624777 1.708999 7 H 1.090683 2.070394 2.313843 2.932089 2.103716 6 7 6 O 0.000000 7 H 2.103383 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): 16.6635649 7.9702076 6.2865958 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 122.4758715381 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= 9.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000715 0.000638 -0.001216 Rot= 1.000000 -0.000431 0.000667 0.000319 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.063167141 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 6 0.000129928 0.000075811 -0.000203255 2 7 -0.000074690 -0.000028952 0.000047026 3 1 0.000005928 -0.000029930 0.000004905 4 1 -0.000014353 -0.000000932 -0.000007863 5 8 -0.033714950 0.041283696 0.003440638 6 8 0.033674820 -0.041320595 -0.003286137 7 1 -0.000006683 0.000020902 0.000004685 ------------------------------------------------------------------- Cartesian Forces: Max 0.041320595 RMS 0.016482512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044608809 RMS 0.010646812 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.42D-05 DEPred=-2.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9473D-02 Trust test= 1.01D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01777 0.03898 0.06523 0.12337 0.16003 Eigenvalues --- 0.16263 0.17713 0.22811 0.34720 0.37018 Eigenvalues --- 0.45557 0.46052 0.46965 0.483771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13467679D-07 EMin= 1.77670228D-02 Quartic linear search produced a step of -0.02479. Iteration 1 RMS(Cart)= 0.00031082 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000043 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 2.63385 0.00004 -0.00004 0.00014 0.00010 2.63395 R2 2.67855 -0.00546 0.00016 -0.00029 -0.00013 2.67842 R3 2.63208 -0.00528 0.00012 -0.00019 -0.00007 2.63201 R4 2.06109 0.00001 -0.00002 0.00002 0.00001 2.06110 R5 1.91022 0.00001 0.00000 0.00002 0.00002 1.91025 R6 1.91465 0.00001 -0.00000 0.00001 0.00001 1.91466 R7 3.22954 -0.04461 0.00000 0.00000 0.00000 3.22954 A1 2.10061 0.00651 -0.00016 -0.00030 -0.00046 2.10015 A2 2.02365 0.00793 -0.00019 -0.00019 -0.00039 2.02326 A3 1.96024 -0.00035 0.00013 0.00016 0.00029 1.96053 A4 1.97884 -0.00012 0.00011 0.00013 0.00024 1.97908 A5 2.01098 -0.00034 0.00012 0.00003 0.00015 2.01113 A6 1.99321 0.00001 -0.00001 0.00006 0.00005 1.99326 A7 1.97456 -0.00002 -0.00001 -0.00020 -0.00021 1.97435 A8 1.96082 0.00000 -0.00000 -0.00004 -0.00004 1.96078 D1 1.72533 0.00749 0.00008 -0.00014 -0.00006 1.72527 D2 -0.54693 0.00750 0.00010 0.00005 0.00015 -0.54677 D3 -3.03779 -0.00759 -0.00020 -0.00021 -0.00041 -3.03819 D4 0.97314 -0.00758 -0.00018 -0.00002 -0.00020 0.97295 D5 -0.67476 0.00005 -0.00008 -0.00019 -0.00027 -0.67503 D6 -2.94701 0.00006 -0.00005 -0.00000 -0.00006 -2.94707 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-8.631406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4174 -DE/DX = -0.0055 ! ! R3 R(1,6) 1.3928 -DE/DX = -0.0053 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0108 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 1.709 -DE/DX = -0.0446 ! ! A1 A(2,1,5) 120.3562 -DE/DX = 0.0065 ! ! A2 A(2,1,6) 115.9465 -DE/DX = 0.0079 ! ! A3 A(2,1,7) 112.3137 -DE/DX = -0.0004 ! ! A4 A(5,1,7) 113.3794 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 115.2207 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.2024 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1342 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.3467 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 98.854 -DE/DX = 0.0075 ! ! D2 D(5,1,2,4) -31.3367 -DE/DX = 0.0075 ! ! D3 D(6,1,2,3) -174.0523 -DE/DX = -0.0076 ! ! D4 D(6,1,2,4) 55.757 -DE/DX = -0.0076 ! ! D5 D(7,1,2,3) -38.6607 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -168.8514 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01080024 RMS(Int)= 0.00651418 Iteration 2 RMS(Cart)= 0.00003536 RMS(Int)= 0.00651403 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00651403 Iteration 1 RMS(Cart)= 0.00177772 RMS(Int)= 0.00106870 Iteration 2 RMS(Cart)= 0.00029184 RMS(Int)= 0.00113964 Iteration 3 RMS(Cart)= 0.00004789 RMS(Int)= 0.00116379 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00116805 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116876 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00116888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017958 -0.015425 -0.017066 2 7 0 -0.009163 -0.008052 1.376712 3 1 0 0.915291 0.009440 1.785264 4 1 0 -0.595893 -0.727749 1.782106 5 8 0 -0.177086 -1.244693 -0.714286 6 8 0 -1.280297 0.106702 -0.604004 7 1 0 0.756185 0.625756 -0.440368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393825 0.000000 3 H 2.029770 1.010859 0.000000 4 H 2.019513 1.013193 1.681409 0.000000 5 O 1.422160 2.435108 3.002314 2.583525 0.000000 6 O 1.397465 2.356308 3.246332 2.618824 1.748000 7 H 1.090686 2.071051 2.314864 2.932488 2.108224 6 7 6 O 0.000000 7 H 2.107950 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): 16.0773573 8.0500822 6.2541687 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 121.9690148456 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= 9.47D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001573 0.000885 0.004086 Rot= 1.000000 0.000270 -0.000279 -0.000083 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.059012051 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003400512 -0.002449411 -0.000782253 2 7 0.001058839 0.000586359 0.000597775 3 1 0.000041791 -0.000002588 0.000193404 4 1 -0.000038288 0.000015169 -0.000155610 5 8 -0.036251187 0.046966930 0.004045113 6 8 0.038725277 -0.045004909 -0.003669395 7 1 -0.000135919 -0.000111551 -0.000229034 ------------------------------------------------------------------- Cartesian Forces: Max 0.046966930 RMS 0.018381024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049441928 RMS 0.011818357 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01777 0.03899 0.06648 0.12335 0.16003 Eigenvalues --- 0.16264 0.17715 0.22862 0.34720 0.36959 Eigenvalues --- 0.45557 0.46051 0.46966 0.483621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.47603811D-05 EMin= 1.77673848D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00459213 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00065 0.00000 0.00197 0.00197 2.63592 R2 2.68749 -0.00745 0.00000 -0.00704 -0.00701 2.68048 R3 2.64083 -0.00716 0.00000 -0.00533 -0.00530 2.63552 R4 2.06110 -0.00007 0.00000 0.00062 0.00062 2.06172 R5 1.91025 0.00012 0.00000 0.00002 0.00002 1.91027 R6 1.91466 -0.00005 0.00000 0.00006 0.00006 1.91472 R7 3.30324 -0.04944 0.00000 0.00000 -0.00000 3.30324 A1 2.08923 0.00793 0.00000 0.00625 0.00622 2.09544 A2 2.01001 0.00971 0.00000 0.00746 0.00742 2.01743 A3 1.96114 -0.00079 0.00000 -0.00499 -0.00498 1.95616 A4 1.97935 -0.00080 0.00000 -0.00451 -0.00451 1.97484 A5 2.01171 -0.00108 0.00000 -0.00506 -0.00506 2.00665 A6 1.99326 0.00031 0.00000 0.00041 0.00041 1.99367 A7 1.97435 -0.00028 0.00000 0.00025 0.00025 1.97460 A8 1.96078 0.00000 0.00000 0.00015 0.00015 1.96092 D1 1.71298 0.00738 0.00000 -0.00415 -0.00419 1.70879 D2 -0.55907 0.00736 0.00000 -0.00499 -0.00502 -0.56409 D3 -3.02579 -0.00751 0.00000 0.00740 0.00744 -3.01835 D4 0.98535 -0.00753 0.00000 0.00657 0.00661 0.99196 D5 -0.67514 0.00013 0.00000 0.00217 0.00217 -0.67297 D6 -2.94718 0.00011 0.00000 0.00134 0.00134 -2.94585 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.008841 0.001800 NO RMS Displacement 0.004583 0.001200 NO Predicted change in Energy=-2.534971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021870 -0.018540 -0.016698 2 7 0 -0.009053 -0.008482 1.378078 3 1 0 0.916398 0.011000 1.784307 4 1 0 -0.594220 -0.727621 1.786784 5 8 0 -0.175399 -1.242458 -0.717017 6 8 0 -1.278238 0.109383 -0.608514 7 1 0 0.753463 0.622696 -0.438581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394870 0.000000 3 H 2.030970 1.010872 0.000000 4 H 2.020626 1.013224 1.681527 0.000000 5 O 1.418448 2.437169 3.003298 2.590268 0.000000 6 O 1.394659 2.360354 3.248338 2.627911 1.747999 7 H 1.091013 2.068832 2.311266 2.931187 2.102168 6 7 6 O 0.000000 7 H 2.102422 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): 16.1208308 8.0411374 6.2421186 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 122.0079989113 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= 9.52D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000855 0.000774 -0.001067 Rot= 1.000000 -0.000449 0.000660 0.000235 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.059037647 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 6 0.000159807 0.000080063 -0.000278602 2 7 -0.000081892 -0.000055137 0.000069147 3 1 0.000001122 -0.000023117 0.000005243 4 1 -0.000016566 0.000001121 -0.000009531 5 8 -0.036882505 0.045194003 0.003743037 6 8 0.036819782 -0.045218901 -0.003542773 7 1 0.000000253 0.000021969 0.000013479 ------------------------------------------------------------------- Cartesian Forces: Max 0.045218901 RMS 0.018034292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048774568 RMS 0.011644094 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.56D-05 DEPred=-2.53D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9592D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01784 0.03895 0.06667 0.12320 0.16003 Eigenvalues --- 0.16378 0.17612 0.22887 0.34699 0.36472 Eigenvalues --- 0.45558 0.46058 0.46900 0.483641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.05364247D-07 EMin= 1.78385604D-02 Quartic linear search produced a step of -0.02712. Iteration 1 RMS(Cart)= 0.00038015 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000046 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 2.63592 0.00006 -0.00005 0.00020 0.00015 2.63607 R2 2.68048 -0.00614 0.00019 -0.00041 -0.00022 2.68026 R3 2.63552 -0.00592 0.00014 -0.00022 -0.00007 2.63545 R4 2.06172 0.00001 -0.00002 0.00003 0.00001 2.06173 R5 1.91027 0.00000 -0.00000 0.00002 0.00002 1.91029 R6 1.91472 0.00000 -0.00000 0.00001 0.00000 1.91472 R7 3.30324 -0.04877 0.00000 0.00000 0.00000 3.30324 A1 2.09544 0.00724 -0.00017 -0.00042 -0.00058 2.09486 A2 2.01743 0.00876 -0.00020 -0.00027 -0.00047 2.01696 A3 1.95616 -0.00034 0.00014 0.00017 0.00031 1.95647 A4 1.97484 -0.00011 0.00012 0.00019 0.00032 1.97516 A5 2.00665 -0.00031 0.00014 0.00011 0.00025 2.00690 A6 1.99367 0.00001 -0.00001 0.00014 0.00012 1.99380 A7 1.97460 -0.00002 -0.00001 -0.00020 -0.00021 1.97439 A8 1.96092 0.00000 -0.00000 0.00001 0.00001 1.96093 D1 1.70879 0.00811 0.00011 -0.00017 -0.00005 1.70873 D2 -0.56409 0.00812 0.00014 -0.00012 0.00002 -0.56407 D3 -3.01835 -0.00821 -0.00020 -0.00029 -0.00049 -3.01884 D4 0.99196 -0.00820 -0.00018 -0.00024 -0.00042 0.99154 D5 -0.67297 0.00005 -0.00006 -0.00021 -0.00027 -0.67324 D6 -2.94585 0.00006 -0.00004 -0.00016 -0.00020 -2.94604 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.472750D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4184 -DE/DX = -0.0061 ! ! R3 R(1,6) 1.3947 -DE/DX = -0.0059 ! ! R4 R(1,7) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0109 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 1.748 -DE/DX = -0.0488 ! ! A1 A(2,1,5) 120.0599 -DE/DX = 0.0072 ! ! A2 A(2,1,6) 115.5903 -DE/DX = 0.0088 ! ! A3 A(2,1,7) 112.0796 -DE/DX = -0.0003 ! ! A4 A(5,1,7) 113.1501 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 114.9728 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.229 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1363 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.3526 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 97.9062 -DE/DX = 0.0081 ! ! D2 D(5,1,2,4) -32.32 -DE/DX = 0.0081 ! ! D3 D(6,1,2,3) -172.9388 -DE/DX = -0.0082 ! ! D4 D(6,1,2,4) 56.835 -DE/DX = -0.0082 ! ! D5 D(7,1,2,3) -38.5583 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -168.7845 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01085240 RMS(Int)= 0.00652395 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00652380 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00652380 Iteration 1 RMS(Cart)= 0.00179194 RMS(Int)= 0.00107388 Iteration 2 RMS(Cart)= 0.00029516 RMS(Int)= 0.00114536 Iteration 3 RMS(Cart)= 0.00004860 RMS(Int)= 0.00116977 Iteration 4 RMS(Cart)= 0.00000800 RMS(Int)= 0.00117409 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00117481 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00117493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021589 -0.018541 -0.020378 2 7 0 -0.010738 -0.009412 1.374497 3 1 0 0.914093 0.009997 1.782161 4 1 0 -0.596328 -0.729061 1.781706 5 8 0 -0.160197 -1.256004 -0.709657 6 8 0 -1.287856 0.125796 -0.598379 7 1 0 0.753695 0.623204 -0.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394947 0.000000 3 H 2.031123 1.010880 0.000000 4 H 2.020562 1.013227 1.681540 0.000000 5 O 1.423246 2.433110 2.994329 2.583557 0.000000 6 O 1.399411 2.354050 3.244836 2.621793 1.787000 7 H 1.091018 2.069476 2.312319 2.931591 2.106769 6 7 6 O 0.000000 7 H 2.107114 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): 15.5598145 8.1245467 6.2095383 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 121.5198964293 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= 9.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001621 0.000905 0.004206 Rot= 1.000000 0.000275 -0.000289 -0.000093 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.054562664 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003492967 -0.002608030 -0.001052390 2 7 0.001026123 0.000515001 0.000637445 3 1 0.000049833 0.000022010 0.000208716 4 1 -0.000056012 0.000019886 -0.000147218 5 8 -0.038538630 0.050042032 0.004363116 6 8 0.041174795 -0.047861664 -0.003763075 7 1 -0.000163143 -0.000129234 -0.000246595 ------------------------------------------------------------------- Cartesian Forces: Max 0.050042032 RMS 0.019555466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052491606 RMS 0.012551690 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01784 0.03896 0.06792 0.12318 0.16003 Eigenvalues --- 0.16379 0.17614 0.22939 0.34697 0.36413 Eigenvalues --- 0.45557 0.46057 0.46902 0.483481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.01359285D-05 EMin= 1.78388421D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00454691 RMS(Int)= 0.00002489 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63607 0.00071 0.00000 0.00230 0.00230 2.63837 R2 2.68955 -0.00822 0.00000 -0.00809 -0.00806 2.68148 R3 2.64450 -0.00783 0.00000 -0.00589 -0.00586 2.63864 R4 2.06173 -0.00010 0.00000 0.00061 0.00061 2.06233 R5 1.91029 0.00013 0.00000 0.00006 0.00006 1.91035 R6 1.91472 -0.00004 0.00000 0.00009 0.00009 1.91481 R7 3.37694 -0.05249 0.00000 0.00000 -0.00000 3.37694 A1 2.08372 0.00844 0.00000 0.00600 0.00597 2.08969 A2 2.00355 0.01025 0.00000 0.00702 0.00699 2.01054 A3 1.95700 -0.00070 0.00000 -0.00492 -0.00491 1.95209 A4 1.97540 -0.00080 0.00000 -0.00450 -0.00450 1.97090 A5 2.00740 -0.00106 0.00000 -0.00518 -0.00518 2.00223 A6 1.99380 0.00033 0.00000 0.00065 0.00065 1.99445 A7 1.97439 -0.00027 0.00000 0.00028 0.00028 1.97467 A8 1.96093 -0.00000 0.00000 0.00027 0.00027 1.96120 D1 1.69656 0.00778 0.00000 -0.00455 -0.00459 1.69197 D2 -0.57624 0.00773 0.00000 -0.00583 -0.00587 -0.58211 D3 -3.00657 -0.00787 0.00000 0.00756 0.00760 -2.99897 D4 1.00381 -0.00791 0.00000 0.00628 0.00632 1.01013 D5 -0.67333 0.00013 0.00000 0.00184 0.00184 -0.67149 D6 -2.94614 0.00008 0.00000 0.00056 0.00056 -2.94558 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.008780 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-2.786385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025502 -0.021798 -0.020254 2 7 0 -0.010573 -0.009986 1.375780 3 1 0 0.915186 0.011354 1.781316 4 1 0 -0.594944 -0.728780 1.786353 5 8 0 -0.158165 -1.253523 -0.712175 6 8 0 -1.285678 0.128525 -0.602522 7 1 0 0.750756 0.620187 -0.440138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.396165 0.000000 3 H 2.032646 1.010913 0.000000 4 H 2.021859 1.013274 1.681760 0.000000 5 O 1.418979 2.434692 2.994911 2.590130 0.000000 6 O 1.396308 2.357702 3.246570 2.630362 1.786999 7 H 1.091340 2.067438 2.309236 2.930508 2.100222 6 7 6 O 0.000000 7 H 2.101229 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): 15.6006552 8.1185911 6.1994618 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 121.5728798286 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= 9.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001013 0.000873 -0.000916 Rot= 1.000000 -0.000480 0.000646 0.000187 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.054590876 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208108 0.000053697 -0.000365502 2 7 -0.000088823 -0.000100662 0.000094019 3 1 -0.000007774 -0.000001160 0.000006175 4 1 -0.000014934 0.000007396 -0.000014809 5 8 -0.039177027 0.048028697 0.003969127 6 8 0.039074582 -0.048013687 -0.003714749 7 1 0.000005867 0.000025719 0.000025738 ------------------------------------------------------------------- Cartesian Forces: Max 0.048028697 RMS 0.019152886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051749204 RMS 0.012358886 Search for a local minimum. Step number 2 out of a maximum of 31 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= -2.82D-05 DEPred=-2.79D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1347D-02 Trust test= 1.01D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01786 0.03887 0.06811 0.12363 0.16002 Eigenvalues --- 0.16581 0.17514 0.22954 0.34592 0.35696 Eigenvalues --- 0.45557 0.46073 0.46872 0.483651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.76538554D-07 EMin= 1.78616118D-02 Quartic linear search produced a step of -0.02466. Iteration 1 RMS(Cart)= 0.00042174 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 0.00008 -0.00006 0.00025 0.00020 2.63856 R2 2.68148 -0.00673 0.00020 -0.00058 -0.00038 2.68110 R3 2.63864 -0.00643 0.00014 -0.00021 -0.00007 2.63857 R4 2.06233 0.00001 -0.00002 0.00003 0.00001 2.06235 R5 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 R6 1.91481 -0.00000 -0.00000 -0.00001 -0.00001 1.91480 R7 3.37694 -0.05175 0.00000 0.00000 0.00000 3.37694 A1 2.08969 0.00780 -0.00015 -0.00055 -0.00069 2.08899 A2 2.01054 0.00938 -0.00017 -0.00041 -0.00058 2.00996 A3 1.95209 -0.00030 0.00012 0.00018 0.00030 1.95239 A4 1.97090 -0.00008 0.00011 0.00036 0.00047 1.97137 A5 2.00223 -0.00026 0.00013 0.00017 0.00030 2.00253 A6 1.99445 0.00002 -0.00002 0.00030 0.00028 1.99473 A7 1.97467 -0.00002 -0.00001 -0.00014 -0.00015 1.97452 A8 1.96120 0.00001 -0.00001 0.00015 0.00014 1.96135 D1 1.69197 0.00854 0.00011 0.00029 0.00041 1.69238 D2 -0.58211 0.00854 0.00014 -0.00007 0.00008 -0.58203 D3 -2.99897 -0.00860 -0.00019 0.00010 -0.00009 -2.99906 D4 1.01013 -0.00861 -0.00016 -0.00026 -0.00042 1.00971 D5 -0.67149 0.00005 -0.00005 0.00013 0.00008 -0.67141 D6 -2.94558 0.00005 -0.00001 -0.00023 -0.00025 -2.94582 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-2.176689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.419 -DE/DX = -0.0067 ! ! R3 R(1,6) 1.3963 -DE/DX = -0.0064 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0109 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0133 -DE/DX = 0.0 ! ! R7 R(5,6) 1.787 -DE/DX = -0.0517 ! ! A1 A(2,1,5) 119.7302 -DE/DX = 0.0078 ! ! A2 A(2,1,6) 115.1954 -DE/DX = 0.0094 ! ! A3 A(2,1,7) 111.8466 -DE/DX = -0.0003 ! ! A4 A(5,1,7) 112.9245 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 114.7193 -DE/DX = -0.0003 ! ! A6 A(1,2,3) 114.2734 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1405 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.3687 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 96.9427 -DE/DX = 0.0085 ! ! D2 D(5,1,2,4) -33.3526 -DE/DX = 0.0085 ! ! D3 D(6,1,2,3) -171.8286 -DE/DX = -0.0086 ! ! D4 D(6,1,2,4) 57.8761 -DE/DX = -0.0086 ! ! D5 D(7,1,2,3) -38.4738 -DE/DX = 0.0001 ! ! D6 D(7,1,2,4) -168.7691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01090352 RMS(Int)= 0.00653758 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00653742 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00653742 Iteration 1 RMS(Cart)= 0.00180820 RMS(Int)= 0.00108101 Iteration 2 RMS(Cart)= 0.00029919 RMS(Int)= 0.00115322 Iteration 3 RMS(Cart)= 0.00004949 RMS(Int)= 0.00117800 Iteration 4 RMS(Cart)= 0.00000819 RMS(Int)= 0.00118241 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00118315 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00118327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025239 -0.021880 -0.024106 2 7 0 -0.012264 -0.011050 1.372060 3 1 0 0.912802 0.010532 1.779162 4 1 0 -0.597070 -0.730319 1.781164 5 8 0 -0.142953 -1.267017 -0.704562 6 8 0 -1.295201 0.145062 -0.592157 7 1 0 0.751005 0.620649 -0.443201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.396268 0.000000 3 H 2.032915 1.010913 0.000000 4 H 2.021849 1.013267 1.681837 0.000000 5 O 1.423813 2.430410 2.985906 2.583235 0.000000 6 O 1.401197 2.351265 3.242919 2.624183 1.826000 7 H 1.091348 2.068042 2.310264 2.930908 2.104936 6 7 6 O 0.000000 7 H 2.106022 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): 15.0639105 8.2057243 6.1667105 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 121.1024404279 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= 9.91D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001682 0.000874 0.004299 Rot= 1.000000 0.000271 -0.000300 -0.000067 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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 5 forward-backward iterations SCF Done: E(RB3LYP) = -245.049896060 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003651066 -0.002850511 -0.001462269 2 7 0.001000686 0.000389421 0.000675506 3 1 0.000057722 0.000071333 0.000233362 4 1 -0.000083086 0.000028227 -0.000135391 5 8 -0.039996346 0.052205446 0.004684687 6 8 0.042854380 -0.049699546 -0.003739135 7 1 -0.000182291 -0.000144371 -0.000256760 ------------------------------------------------------------------- Cartesian Forces: Max 0.052205446 RMS 0.020345818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054430547 RMS 0.013023772 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01786 0.03885 0.06935 0.12361 0.16002 Eigenvalues --- 0.16583 0.17515 0.23006 0.34581 0.35644 Eigenvalues --- 0.45557 0.46072 0.46873 0.483471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.98459815D-05 EMin= 1.78618566D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00459420 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00001646 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002030 Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 0.00079 0.00000 0.00274 0.00274 2.64131 R2 2.69062 -0.00901 0.00000 -0.00979 -0.00976 2.68086 R3 2.64788 -0.00846 0.00000 -0.00670 -0.00667 2.64121 R4 2.06235 -0.00012 0.00000 0.00065 0.00065 2.06299 R5 1.91035 0.00015 0.00000 0.00009 0.00009 1.91044 R6 1.91480 -0.00003 0.00000 0.00011 0.00011 1.91491 R7 3.45064 -0.05443 0.00000 0.00000 -0.00000 3.45064 A1 2.07765 0.00874 0.00000 0.00554 0.00550 2.08315 A2 1.99640 0.01056 0.00000 0.00647 0.00643 2.00283 A3 1.95283 -0.00058 0.00000 -0.00500 -0.00499 1.94784 A4 1.97158 -0.00077 0.00000 -0.00426 -0.00426 1.96732 A5 2.00295 -0.00100 0.00000 -0.00524 -0.00524 1.99771 A6 1.99473 0.00036 0.00000 0.00121 0.00121 1.99594 A7 1.97452 -0.00026 0.00000 0.00050 0.00050 1.97503 A8 1.96135 -0.00000 0.00000 0.00067 0.00067 1.96202 D1 1.68032 0.00798 0.00000 -0.00403 -0.00406 1.67626 D2 -0.59409 0.00790 0.00000 -0.00662 -0.00666 -0.60075 D3 -2.98693 -0.00801 0.00000 0.00886 0.00890 -2.97803 D4 1.02185 -0.00809 0.00000 0.00626 0.00630 1.02814 D5 -0.67149 0.00014 0.00000 0.00250 0.00250 -0.66899 D6 -2.94590 0.00005 0.00000 -0.00010 -0.00010 -2.94600 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.008720 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-3.256947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029186 -0.025423 -0.024415 2 7 0 -0.012021 -0.012051 1.373135 3 1 0 0.913771 0.012164 1.778552 4 1 0 -0.595892 -0.730140 1.785779 5 8 0 -0.140699 -1.264194 -0.706743 6 8 0 -1.292842 0.148089 -0.595857 7 1 0 0.747948 0.617534 -0.442092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.397719 0.000000 3 H 2.035012 1.010960 0.000000 4 H 2.023508 1.013327 1.682305 0.000000 5 O 1.418647 2.431114 2.986250 2.589417 0.000000 6 O 1.397669 2.354374 3.244293 2.632340 1.825999 7 H 1.091689 2.066151 2.307646 2.930109 2.097769 6 7 6 O 0.000000 7 H 2.099725 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): 15.1025366 8.2045589 6.1595568 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 121.1773959588 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= 9.95D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001212 0.000900 -0.000770 Rot= 1.000000 -0.000534 0.000624 0.000203 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.049929366 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267389 0.000001857 -0.000487650 2 7 -0.000089341 -0.000175945 0.000127352 3 1 -0.000022131 0.000036731 0.000007885 4 1 -0.000013732 0.000018883 -0.000021970 5 8 -0.040607772 0.049828024 0.004134795 6 8 0.040451363 -0.049741166 -0.003802940 7 1 0.000014225 0.000031616 0.000042530 ------------------------------------------------------------------- Cartesian Forces: Max 0.049828024 RMS 0.019849732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053554867 RMS 0.012797013 Search for a local minimum. Step number 2 out of a maximum of 31 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= -3.33D-05 DEPred=-3.26D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5583D-02 Trust test= 1.02D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01784 0.03855 0.06953 0.12454 0.16002 Eigenvalues --- 0.16832 0.17493 0.23005 0.33833 0.35090 Eigenvalues --- 0.45557 0.46098 0.46893 0.484111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.44508666D-07 EMin= 1.78440827D-02 Quartic linear search produced a step of -0.01302. Iteration 1 RMS(Cart)= 0.00055815 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64131 0.00011 -0.00004 0.00031 0.00028 2.64158 R2 2.68086 -0.00723 0.00013 -0.00082 -0.00069 2.68016 R3 2.64121 -0.00683 0.00009 -0.00018 -0.00009 2.64112 R4 2.06299 0.00001 -0.00001 0.00004 0.00003 2.06303 R5 1.91044 -0.00002 -0.00000 -0.00002 -0.00002 1.91041 R6 1.91491 -0.00001 -0.00000 -0.00003 -0.00004 1.91488 R7 3.45064 -0.05355 0.00000 0.00000 0.00000 3.45064 A1 2.08315 0.00819 -0.00007 -0.00076 -0.00083 2.08232 A2 2.00283 0.00979 -0.00008 -0.00061 -0.00070 2.00213 A3 1.94784 -0.00024 0.00007 0.00017 0.00024 1.94808 A4 1.96732 -0.00002 0.00006 0.00063 0.00068 1.96801 A5 1.99771 -0.00018 0.00007 0.00027 0.00034 1.99805 A6 1.99594 0.00004 -0.00002 0.00057 0.00056 1.99650 A7 1.97503 -0.00003 -0.00001 0.00000 -0.00000 1.97502 A8 1.96202 0.00001 -0.00001 0.00042 0.00041 1.96243 D1 1.67626 0.00879 0.00005 0.00135 0.00140 1.67766 D2 -0.60075 0.00876 0.00009 0.00019 0.00028 -0.60048 D3 -2.97803 -0.00879 -0.00012 0.00101 0.00089 -2.97714 D4 1.02814 -0.00882 -0.00008 -0.00015 -0.00023 1.02791 D5 -0.66899 0.00006 -0.00003 0.00099 0.00095 -0.66803 D6 -2.94600 0.00003 0.00000 -0.00017 -0.00017 -2.94617 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-3.765417D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4186 -DE/DX = -0.0072 ! ! R3 R(1,6) 1.3977 -DE/DX = -0.0068 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.011 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0133 -DE/DX = 0.0 ! ! R7 R(5,6) 1.826 -DE/DX = -0.0536 ! ! A1 A(2,1,5) 119.3559 -DE/DX = 0.0082 ! ! A2 A(2,1,6) 114.7538 -DE/DX = 0.0098 ! ! A3 A(2,1,7) 111.603 -DE/DX = -0.0002 ! ! A4 A(5,1,7) 112.7194 -DE/DX = 0.0 ! ! A5 A(6,1,7) 114.4605 -DE/DX = -0.0002 ! ! A6 A(1,2,3) 114.3588 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.1607 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.4155 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 96.0425 -DE/DX = 0.0088 ! ! D2 D(5,1,2,4) -34.4206 -DE/DX = 0.0088 ! ! D3 D(6,1,2,3) -170.6288 -DE/DX = -0.0088 ! ! D4 D(6,1,2,4) 58.9081 -DE/DX = -0.0088 ! ! D5 D(7,1,2,3) -38.3301 -DE/DX = 0.0001 ! ! D6 D(7,1,2,4) -168.7932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01095275 RMS(Int)= 0.00655658 Iteration 2 RMS(Cart)= 0.00003722 RMS(Int)= 0.00655642 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00655642 Iteration 1 RMS(Cart)= 0.00182724 RMS(Int)= 0.00109087 Iteration 2 RMS(Cart)= 0.00030421 RMS(Int)= 0.00116410 Iteration 3 RMS(Cart)= 0.00005064 RMS(Int)= 0.00118939 Iteration 4 RMS(Cart)= 0.00000843 RMS(Int)= 0.00119392 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00119469 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00119481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028952 -0.025655 -0.028488 2 7 0 -0.013714 -0.013368 1.369241 3 1 0 0.911251 0.011802 1.776455 4 1 0 -0.597957 -0.731917 1.780508 5 8 0 -0.125582 -1.277622 -0.698905 6 8 0 -1.302235 0.164875 -0.585266 7 1 0 0.748267 0.617863 -0.445186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.397866 0.000000 3 H 2.035486 1.010948 0.000000 4 H 2.023621 1.013309 1.682510 0.000000 5 O 1.423453 2.426537 2.977422 2.582329 0.000000 6 O 1.402695 2.347798 3.240474 2.626239 1.865000 7 H 1.091706 2.066691 2.308584 2.930519 2.102582 6 7 6 O 0.000000 7 H 2.104609 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): 14.5890868 8.2958195 6.1266959 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 120.7242147067 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= 1.01D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001752 0.000792 0.004366 Rot= 1.000000 0.000252 -0.000313 -0.000003 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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 7 forward-backward iterations SCF Done: E(RB3LYP) = -245.045114789 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003887629 -0.003178059 -0.002052540 2 7 0.000986352 0.000190650 0.000712851 3 1 0.000065251 0.000148939 0.000269715 4 1 -0.000125150 0.000043802 -0.000119727 5 8 -0.040608845 0.053472049 0.005030804 6 8 0.043763456 -0.050524165 -0.003585217 7 1 -0.000193435 -0.000153217 -0.000255885 ------------------------------------------------------------------- Cartesian Forces: Max 0.053472049 RMS 0.020754384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055243082 RMS 0.013232512 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01784 0.03849 0.07076 0.12452 0.16002 Eigenvalues --- 0.16837 0.17492 0.23057 0.33783 0.35077 Eigenvalues --- 0.45557 0.46097 0.46893 0.483911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.82510166D-05 EMin= 1.78443764D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00485268 RMS(Int)= 0.00002792 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002150 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 0.00088 0.00000 0.00338 0.00338 2.64496 R2 2.68994 -0.00984 0.00000 -0.01247 -0.01244 2.67750 R3 2.65071 -0.00906 0.00000 -0.00789 -0.00785 2.64285 R4 2.06303 -0.00013 0.00000 0.00075 0.00075 2.06377 R5 1.91041 0.00017 0.00000 0.00010 0.00010 1.91051 R6 1.91488 -0.00001 0.00000 0.00013 0.00013 1.91500 R7 3.52434 -0.05524 0.00000 0.00000 0.00000 3.52434 A1 2.07077 0.00879 0.00000 0.00472 0.00468 2.07545 A2 1.98843 0.01062 0.00000 0.00574 0.00569 1.99412 A3 1.94842 -0.00043 0.00000 -0.00532 -0.00532 1.94310 A4 1.96818 -0.00070 0.00000 -0.00367 -0.00367 1.96451 A5 1.99838 -0.00092 0.00000 -0.00525 -0.00524 1.99314 A6 1.99650 0.00042 0.00000 0.00229 0.00228 1.99878 A7 1.97502 -0.00025 0.00000 0.00101 0.00101 1.97603 A8 1.96243 -0.00000 0.00000 0.00151 0.00150 1.96394 D1 1.66571 0.00801 0.00000 -0.00214 -0.00217 1.66354 D2 -0.61242 0.00785 0.00000 -0.00748 -0.00752 -0.61995 D3 -2.96513 -0.00793 0.00000 0.01185 0.01189 -2.95324 D4 1.03992 -0.00808 0.00000 0.00650 0.00654 1.04646 D5 -0.66809 0.00017 0.00000 0.00460 0.00460 -0.66349 D6 -2.94623 0.00001 0.00000 -0.00074 -0.00075 -2.94697 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.008656 0.001800 NO RMS Displacement 0.004843 0.001200 NO Predicted change in Energy=-4.155287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032982 -0.029703 -0.029529 2 7 0 -0.013327 -0.015239 1.369914 3 1 0 0.911935 0.014391 1.776276 4 1 0 -0.596895 -0.732181 1.785089 5 8 0 -0.123267 -1.274326 -0.700564 6 8 0 -1.299584 0.168559 -0.588385 7 1 0 0.745201 0.614477 -0.444441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.399655 0.000000 3 H 2.038564 1.010998 0.000000 4 H 2.025910 1.013375 1.683453 0.000000 5 O 1.416872 2.425751 2.977779 2.587802 0.000000 6 O 1.398538 2.350143 3.241327 2.634100 1.865000 7 H 1.092103 2.064894 2.306401 2.930105 2.094615 6 7 6 O 0.000000 7 H 2.097786 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): 14.6259860 8.3022800 6.1238912 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 120.8333798075 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= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001491 0.000805 -0.000628 Rot= 1.000000 -0.000623 0.000586 0.000308 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.045158133 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341593 -0.000050429 -0.000658084 2 7 -0.000081802 -0.000293778 0.000170456 3 1 -0.000042623 0.000092636 0.000010771 4 1 -0.000017471 0.000037622 -0.000029644 5 8 -0.041119465 0.050532385 0.004237734 6 8 0.040891568 -0.050360983 -0.003797384 7 1 0.000028201 0.000042547 0.000066151 ------------------------------------------------------------------- Cartesian Forces: Max 0.050532385 RMS 0.020101829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054121680 RMS 0.012942523 Search for a local minimum. Step number 2 out of a maximum of 31 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 1 2 DE= -4.33D-05 DEPred=-4.16D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5151D-02 Trust test= 1.04D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01774 0.03760 0.07096 0.12602 0.16002 Eigenvalues --- 0.16854 0.17904 0.23028 0.32022 0.34997 Eigenvalues --- 0.45559 0.46131 0.46944 0.485501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03509251D-06 EMin= 1.77430794D-02 Quartic linear search produced a step of 0.01053. Iteration 1 RMS(Cart)= 0.00093305 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64496 0.00015 0.00004 0.00039 0.00042 2.64539 R2 2.67750 -0.00763 -0.00013 -0.00107 -0.00120 2.67630 R3 2.64285 -0.00710 -0.00008 -0.00012 -0.00020 2.64265 R4 2.06377 0.00002 0.00001 0.00006 0.00007 2.06384 R5 1.91051 -0.00003 0.00000 -0.00006 -0.00006 1.91045 R6 1.91500 -0.00003 0.00000 -0.00007 -0.00007 1.91494 R7 3.52434 -0.05412 0.00000 0.00000 0.00000 3.52434 A1 2.07545 0.00836 0.00005 -0.00112 -0.00107 2.07438 A2 1.99412 0.00996 0.00006 -0.00091 -0.00085 1.99327 A3 1.94310 -0.00016 -0.00006 0.00018 0.00012 1.94322 A4 1.96451 0.00008 -0.00004 0.00104 0.00100 1.96551 A5 1.99314 -0.00007 -0.00006 0.00045 0.00040 1.99353 A6 1.99878 0.00006 0.00002 0.00100 0.00103 1.99980 A7 1.97603 -0.00002 0.00001 0.00024 0.00025 1.97629 A8 1.96394 0.00002 0.00002 0.00084 0.00085 1.96479 D1 1.66354 0.00885 -0.00002 0.00299 0.00297 1.66650 D2 -0.61995 0.00879 -0.00008 0.00057 0.00049 -0.61946 D3 -2.95324 -0.00878 0.00013 0.00238 0.00250 -2.95074 D4 1.04646 -0.00884 0.00007 -0.00004 0.00003 1.04648 D5 -0.66349 0.00007 0.00005 0.00236 0.00241 -0.66109 D6 -2.94697 0.00000 -0.00001 -0.00006 -0.00007 -2.94705 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.002204 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-8.458354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032706 -0.029848 -0.030099 2 7 0 -0.013162 -0.015982 1.369575 3 1 0 0.911562 0.015557 1.776943 4 1 0 -0.596826 -0.732875 1.784616 5 8 0 -0.123785 -1.274286 -0.700025 6 8 0 -1.299587 0.169019 -0.587844 7 1 0 0.745584 0.614394 -0.444807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.399879 0.000000 3 H 2.039388 1.010968 0.000000 4 H 2.026245 1.013340 1.683878 0.000000 5 O 1.416235 2.424626 2.978424 2.586569 0.000000 6 O 1.398433 2.349597 3.241133 2.633601 1.865000 7 H 1.092139 2.065201 2.307017 2.930449 2.094767 6 7 6 O 0.000000 7 H 2.097985 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): 14.6234759 8.3067180 6.1270124 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 120.8482064584 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= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000080 -0.000298 0.000078 Rot= 1.000000 -0.000024 -0.000085 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.045159492 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317470 -0.000046172 -0.000237209 2 7 -0.000029259 -0.000134901 0.000113579 3 1 -0.000046757 0.000053587 -0.000016202 4 1 0.000012964 0.000026953 -0.000033734 5 8 -0.041031977 0.050370507 0.004041585 6 8 0.040765237 -0.050289346 -0.003921908 7 1 0.000012322 0.000019373 0.000053889 ------------------------------------------------------------------- Cartesian Forces: Max 0.050370507 RMS 0.020051780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054079634 RMS 0.012932797 Search for a local minimum. Step number 3 out of a maximum of 31 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 1 2 3 DE= -1.36D-06 DEPred=-8.46D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-03 DXNew= 5.0454D-01 1.5778D-02 Trust test= 1.61D+00 RLast= 5.26D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01310 0.03276 0.07033 0.12296 0.15576 Eigenvalues --- 0.16077 0.17564 0.22917 0.28327 0.34994 Eigenvalues --- 0.45613 0.46092 0.47160 0.489031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.48072000D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06918 -1.06918 Iteration 1 RMS(Cart)= 0.00104209 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64539 0.00006 0.00045 -0.00013 0.00033 2.64572 R2 2.67630 -0.00741 -0.00129 0.00041 -0.00087 2.67542 R3 2.64265 -0.00698 -0.00021 0.00067 0.00046 2.64312 R4 2.06384 -0.00000 0.00007 -0.00008 -0.00001 2.06383 R5 1.91045 -0.00005 -0.00006 -0.00012 -0.00018 1.91028 R6 1.91494 -0.00004 -0.00007 -0.00009 -0.00016 1.91477 R7 3.52434 -0.05408 0.00000 0.00000 -0.00000 3.52434 A1 2.07438 0.00855 -0.00115 0.00025 -0.00090 2.07347 A2 1.99327 0.01011 -0.00091 0.00004 -0.00088 1.99239 A3 1.94322 -0.00022 0.00013 -0.00012 0.00001 1.94323 A4 1.96551 -0.00002 0.00107 0.00012 0.00119 1.96670 A5 1.99353 -0.00014 0.00042 0.00006 0.00048 1.99401 A6 1.99980 0.00002 0.00110 -0.00027 0.00082 2.00063 A7 1.97629 -0.00002 0.00027 -0.00022 0.00005 1.97633 A8 1.96479 0.00002 0.00091 -0.00005 0.00085 1.96564 D1 1.66650 0.00880 0.00317 0.00031 0.00347 1.66997 D2 -0.61946 0.00878 0.00052 0.00087 0.00138 -0.61808 D3 -2.95074 -0.00877 0.00268 -0.00002 0.00267 -2.94807 D4 1.04648 -0.00880 0.00003 0.00054 0.00057 1.04706 D5 -0.66109 0.00005 0.00257 -0.00001 0.00256 -0.65853 D6 -2.94705 0.00002 -0.00008 0.00055 0.00047 -2.94658 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002681 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-4.685797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032317 -0.030017 -0.030559 2 7 0 -0.013042 -0.016622 1.369297 3 1 0 0.911112 0.016976 1.777559 4 1 0 -0.596504 -0.733758 1.783990 5 8 0 -0.124588 -1.274340 -0.699560 6 8 0 -1.299736 0.169505 -0.587462 7 1 0 0.746153 0.614234 -0.444905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400053 0.000000 3 H 2.039989 1.010874 0.000000 4 H 2.026363 1.013253 1.684205 0.000000 5 O 1.415774 2.423729 2.979310 2.585140 0.000000 6 O 1.398678 2.349283 3.241055 2.633287 1.865000 7 H 1.092134 2.065353 2.307222 2.930492 2.095173 6 7 6 O 0.000000 7 H 2.098515 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): 14.6206323 8.3093935 6.1292364 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 120.8548061757 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= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.000034 -0.000356 0.000008 Rot= 1.000000 -0.000002 -0.000088 0.000207 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.045160015 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106839 -0.000084205 0.000086399 2 7 -0.000005768 0.000011978 -0.000006147 3 1 -0.000000078 0.000013202 -0.000007657 4 1 0.000014533 -0.000008595 0.000002769 5 8 -0.040927022 0.050324880 0.003905914 6 8 0.040818257 -0.050252741 -0.003979500 7 1 -0.000006761 -0.000004519 -0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.050324880 RMS 0.020035923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054081588 RMS 0.012933618 Search for a local minimum. Step number 4 out of a maximum of 31 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 1 2 3 4 DE= -5.23D-07 DEPred=-4.69D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01105 0.03405 0.06993 0.12587 0.15976 Eigenvalues --- 0.16494 0.17469 0.22752 0.28096 0.35017 Eigenvalues --- 0.45662 0.45960 0.47245 0.489711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.59927285D-06. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.25815 -0.25815 0.00000 Iteration 1 RMS(Cart)= 0.00031140 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000488 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64572 -0.00001 0.00008 -0.00005 0.00003 2.64575 R2 2.67542 -0.00730 -0.00023 -0.00003 -0.00025 2.67518 R3 2.64312 -0.00701 0.00012 0.00015 0.00027 2.64339 R4 2.06383 -0.00001 -0.00000 -0.00000 -0.00000 2.06383 R5 1.91028 -0.00000 -0.00005 0.00002 -0.00002 1.91025 R6 1.91477 -0.00000 -0.00004 0.00003 -0.00001 1.91476 R7 3.52434 -0.05408 -0.00000 0.00000 0.00000 3.52434 A1 2.07347 0.00868 -0.00023 0.00028 0.00004 2.07351 A2 1.99239 0.01024 -0.00023 0.00029 0.00005 1.99244 A3 1.94323 -0.00024 0.00000 -0.00007 -0.00007 1.94316 A4 1.96670 -0.00014 0.00031 -0.00019 0.00012 1.96682 A5 1.99401 -0.00023 0.00012 -0.00024 -0.00011 1.99390 A6 2.00063 -0.00001 0.00021 -0.00022 -0.00000 2.00062 A7 1.97633 0.00001 0.00001 0.00007 0.00009 1.97642 A8 1.96564 0.00000 0.00022 -0.00012 0.00010 1.96573 D1 1.66997 0.00873 0.00090 -0.00006 0.00082 1.67080 D2 -0.61808 0.00873 0.00036 0.00026 0.00060 -0.61748 D3 -2.94807 -0.00874 0.00069 0.00017 0.00086 -2.94721 D4 1.04706 -0.00874 0.00015 0.00049 0.00064 1.04770 D5 -0.65853 0.00003 0.00066 0.00002 0.00068 -0.65785 D6 -2.94658 0.00004 0.00012 0.00034 0.00046 -2.94612 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-4.252138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4001 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4158 -DE/DX = -0.0073 ! ! R3 R(1,6) 1.3987 -DE/DX = -0.007 ! ! R4 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0109 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0133 -DE/DX = 0.0 ! ! R7 R(5,6) 1.865 -DE/DX = -0.0541 ! ! A1 A(2,1,5) 118.8013 -DE/DX = 0.0087 ! ! A2 A(2,1,6) 114.1557 -DE/DX = 0.0102 ! ! A3 A(2,1,7) 111.3387 -DE/DX = -0.0002 ! ! A4 A(5,1,7) 112.6837 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 114.2485 -DE/DX = -0.0002 ! ! A6 A(1,2,3) 114.6275 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.2355 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.6228 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 95.6824 -DE/DX = 0.0087 ! ! D2 D(5,1,2,4) -35.4134 -DE/DX = 0.0087 ! ! D3 D(6,1,2,3) -168.9121 -DE/DX = -0.0087 ! ! D4 D(6,1,2,4) 59.9921 -DE/DX = -0.0087 ! ! D5 D(7,1,2,3) -37.7308 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -168.8266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01099645 RMS(Int)= 0.00658454 Iteration 2 RMS(Cart)= 0.00003775 RMS(Int)= 0.00658438 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00658438 Iteration 1 RMS(Cart)= 0.00185070 RMS(Int)= 0.00110544 Iteration 2 RMS(Cart)= 0.00031088 RMS(Int)= 0.00118016 Iteration 3 RMS(Cart)= 0.00005222 RMS(Int)= 0.00120622 Iteration 4 RMS(Cart)= 0.00000877 RMS(Int)= 0.00121093 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00121173 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00121186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032386 -0.030443 -0.034384 2 7 0 -0.014914 -0.017719 1.365518 3 1 0 0.908672 0.016635 1.774970 4 1 0 -0.598295 -0.735503 1.779189 5 8 0 -0.109371 -1.287705 -0.692043 6 8 0 -1.308940 0.186436 -0.577334 7 1 0 0.746314 0.614278 -0.447557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400069 0.000000 3 H 2.039993 1.010862 0.000000 4 H 2.026427 1.013248 1.684244 0.000000 5 O 1.420968 2.419782 2.970500 2.578946 0.000000 6 O 1.404073 2.343258 3.237278 2.628344 1.904000 7 H 1.092132 2.065461 2.307198 2.930577 2.099883 6 7 6 O 0.000000 7 H 2.103322 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): 14.1322974 8.4007072 6.0930544 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 120.4031494890 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= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001746 0.000891 0.004277 Rot= 1.000000 0.000234 -0.000234 0.000006 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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 6 forward-backward iterations SCF Done: E(RB3LYP) = -245.040331781 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004456061 -0.003556196 -0.002505579 2 7 0.001001439 0.000046808 0.000602558 3 1 0.000121409 0.000211633 0.000331711 4 1 -0.000188270 0.000032875 -0.000059991 5 8 -0.040192701 0.053709686 0.005251826 6 8 0.043927666 -0.050268354 -0.003319318 7 1 -0.000213483 -0.000176451 -0.000301208 ------------------------------------------------------------------- Cartesian Forces: Max 0.053709686 RMS 0.020743165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054844768 RMS 0.013160951 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.01106 0.03405 0.07108 0.12585 0.15976 Eigenvalues --- 0.16496 0.17469 0.22810 0.28062 0.35016 Eigenvalues --- 0.45661 0.45952 0.47233 0.489351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29784564D-04 EMin= 1.10563132D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676904 RMS(Int)= 0.00005022 Iteration 2 RMS(Cart)= 0.00004298 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64575 0.00089 0.00000 0.00473 0.00473 2.65048 R2 2.68524 -0.01055 0.00000 -0.01834 -0.01830 2.66694 R3 2.65331 -0.00972 0.00000 -0.00895 -0.00892 2.64440 R4 2.06383 -0.00014 0.00000 0.00100 0.00100 2.06483 R5 1.91025 0.00025 0.00000 -0.00012 -0.00012 1.91013 R6 1.91476 0.00006 0.00000 -0.00003 -0.00003 1.91473 R7 3.59804 -0.05484 0.00000 0.00000 0.00000 3.59804 A1 2.06177 0.00866 0.00000 0.00294 0.00289 2.06467 A2 1.97860 0.01050 0.00000 0.00440 0.00435 1.98295 A3 1.94337 -0.00026 0.00000 -0.00643 -0.00644 1.93693 A4 1.96693 -0.00068 0.00000 -0.00144 -0.00145 1.96548 A5 1.99410 -0.00088 0.00000 -0.00537 -0.00537 1.98873 A6 2.00062 0.00047 0.00000 0.00499 0.00496 2.00559 A7 1.97642 -0.00019 0.00000 0.00254 0.00251 1.97893 A8 1.96573 -0.00002 0.00000 0.00425 0.00421 1.96994 D1 1.65893 0.00776 0.00000 0.00776 0.00773 1.66666 D2 -0.62934 0.00754 0.00000 -0.00581 -0.00586 -0.63520 D3 -2.93531 -0.00760 0.00000 0.02340 0.02345 -2.91185 D4 1.05960 -0.00782 0.00000 0.00983 0.00986 1.06947 D5 -0.65788 0.00020 0.00000 0.01397 0.01398 -0.64391 D6 -2.94616 -0.00002 0.00000 0.00039 0.00038 -2.94577 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.014190 0.001800 NO RMS Displacement 0.006757 0.001200 NO Predicted change in Energy=-6.215825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036392 -0.036002 -0.037054 2 7 0 -0.014280 -0.022256 1.365277 3 1 0 0.908090 0.024143 1.776118 4 1 0 -0.596140 -0.738505 1.783687 5 8 0 -0.108583 -1.283602 -0.692802 6 8 0 -1.305721 0.192655 -0.579931 7 1 0 0.744107 0.609545 -0.446935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.402573 0.000000 3 H 2.045302 1.010796 0.000000 4 H 2.030253 1.013233 1.686534 0.000000 5 O 1.411284 2.415694 2.973111 2.582217 0.000000 6 O 1.399355 2.344747 3.237333 2.637661 1.904000 7 H 1.092663 2.063597 2.304680 2.930730 2.090822 6 7 6 O 0.000000 7 H 2.096015 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): 14.1683499 8.4201822 6.0976421 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 120.5711757575 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= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001909 0.000014 -0.000698 Rot= 0.999999 -0.000844 0.000516 0.000984 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.040397304 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050677 0.000191129 -0.000266036 2 7 -0.000071655 -0.000238771 -0.000072569 3 1 0.000011489 0.000063031 0.000045552 4 1 -0.000024951 0.000012651 0.000032922 5 8 -0.040337037 0.049675197 0.003947262 6 8 0.040348319 -0.049721652 -0.003686189 7 1 0.000023159 0.000018414 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.049721652 RMS 0.019789711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053201233 RMS 0.012736808 Search for a local minimum. Step number 2 out of a maximum of 31 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 DE= -6.55D-05 DEPred=-6.22D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D-01 1.1708D-01 Trust test= 1.05D+00 RLast= 3.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01080 0.03316 0.07155 0.12584 0.15959 Eigenvalues --- 0.16525 0.17598 0.22731 0.27786 0.35037 Eigenvalues --- 0.45661 0.45855 0.47237 0.485601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.06530723D-06 EMin= 1.08038609D-02 Quartic linear search produced a step of 0.02898. Iteration 1 RMS(Cart)= 0.00197968 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65048 0.00000 0.00014 0.00025 0.00039 2.65087 R2 2.66694 -0.00747 -0.00053 -0.00108 -0.00161 2.66533 R3 2.64440 -0.00743 -0.00026 0.00033 0.00007 2.64447 R4 2.06483 0.00003 0.00003 0.00007 0.00010 2.06493 R5 1.91013 0.00003 -0.00000 -0.00006 -0.00007 1.91006 R6 1.91473 0.00002 -0.00000 -0.00008 -0.00008 1.91465 R7 3.59804 -0.05320 0.00000 0.00000 -0.00000 3.59804 A1 2.06467 0.00842 0.00008 -0.00157 -0.00148 2.06318 A2 1.98295 0.01003 0.00013 -0.00097 -0.00084 1.98210 A3 1.93693 -0.00002 -0.00019 0.00037 0.00018 1.93711 A4 1.96548 0.00004 -0.00004 0.00143 0.00139 1.96687 A5 1.98873 -0.00005 -0.00016 0.00041 0.00025 1.98898 A6 2.00559 0.00005 0.00014 0.00143 0.00157 2.00716 A7 1.97893 0.00004 0.00007 0.00086 0.00093 1.97985 A8 1.96994 -0.00002 0.00012 0.00128 0.00140 1.97134 D1 1.66666 0.00860 0.00022 0.00649 0.00671 1.67337 D2 -0.63520 0.00854 -0.00017 0.00228 0.00211 -0.63310 D3 -2.91185 -0.00854 0.00068 0.00543 0.00611 -2.90574 D4 1.06947 -0.00860 0.00029 0.00122 0.00151 1.07097 D5 -0.64391 0.00006 0.00041 0.00549 0.00590 -0.63801 D6 -2.94577 -0.00000 0.00001 0.00128 0.00129 -2.94448 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005595 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-4.856047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036049 -0.036370 -0.037793 2 7 0 -0.014155 -0.023729 1.364759 3 1 0 0.907236 0.027104 1.777181 4 1 0 -0.595364 -0.740343 1.783347 5 8 0 -0.109960 -1.283577 -0.692258 6 8 0 -1.305563 0.193942 -0.579630 7 1 0 0.744935 0.608951 -0.447247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.402780 0.000000 3 H 2.046447 1.010761 0.000000 4 H 2.031000 1.013190 1.687253 0.000000 5 O 1.410431 2.414067 2.975013 2.580570 0.000000 6 O 1.399392 2.344304 3.237109 2.638357 1.904000 7 H 1.092715 2.063944 2.304987 2.931304 2.091062 6 7 6 O 0.000000 7 H 2.096258 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): 14.1659283 8.4250178 6.1011939 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 120.5874483753 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= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000101 -0.000620 -0.000065 Rot= 1.000000 -0.000075 -0.000076 0.000441 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.040397928 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081948 0.000171651 0.000170163 2 7 0.000024487 -0.000023464 -0.000091686 3 1 -0.000015275 -0.000002316 0.000002829 4 1 0.000012186 0.000015575 0.000002221 5 8 -0.040151267 0.049486941 0.003705339 6 8 0.040210428 -0.049636273 -0.003782435 7 1 0.000001390 -0.000012115 -0.000006432 ------------------------------------------------------------------- Cartesian Forces: Max 0.049636273 RMS 0.019724087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053116759 RMS 0.012717503 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -6.24D-07 DEPred=-4.86D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00842 0.03221 0.07182 0.12567 0.15889 Eigenvalues --- 0.16731 0.17620 0.22844 0.32103 0.35064 Eigenvalues --- 0.45305 0.46024 0.47011 0.481711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56319794D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82042 0.17958 Iteration 1 RMS(Cart)= 0.00037707 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65087 -0.00009 -0.00007 -0.00020 -0.00027 2.65060 R2 2.66533 -0.00722 0.00029 0.00042 0.00071 2.66604 R3 2.64447 -0.00736 -0.00001 -0.00010 -0.00010 2.64437 R4 2.06493 -0.00000 -0.00002 -0.00001 -0.00003 2.06490 R5 1.91006 -0.00001 0.00001 0.00000 0.00002 1.91008 R6 1.91465 -0.00002 0.00001 -0.00002 -0.00000 1.91465 R7 3.59804 -0.05312 0.00000 0.00000 0.00000 3.59804 A1 2.06318 0.00865 0.00027 -0.00020 0.00005 2.06324 A2 1.98210 0.01017 0.00015 0.00010 0.00024 1.98235 A3 1.93711 -0.00011 -0.00003 0.00018 0.00014 1.93725 A4 1.96687 -0.00009 -0.00025 -0.00008 -0.00033 1.96654 A5 1.98898 -0.00011 -0.00005 0.00008 0.00003 1.98902 A6 2.00716 0.00001 -0.00028 0.00014 -0.00014 2.00702 A7 1.97985 0.00001 -0.00017 0.00015 -0.00001 1.97984 A8 1.97134 -0.00001 -0.00025 -0.00003 -0.00028 1.97106 D1 1.67337 0.00851 -0.00121 0.00009 -0.00112 1.67225 D2 -0.63310 0.00851 -0.00038 -0.00017 -0.00055 -0.63365 D3 -2.90574 -0.00853 -0.00110 -0.00012 -0.00121 -2.90695 D4 1.07097 -0.00853 -0.00027 -0.00038 -0.00065 1.07033 D5 -0.63801 0.00002 -0.00106 0.00023 -0.00083 -0.63884 D6 -2.94448 0.00002 -0.00023 -0.00003 -0.00026 -2.94474 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-7.842773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4104 -DE/DX = -0.0072 ! ! R3 R(1,6) 1.3994 -DE/DX = -0.0074 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0108 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 1.904 -DE/DX = -0.0531 ! ! A1 A(2,1,5) 118.2116 -DE/DX = 0.0087 ! ! A2 A(2,1,6) 113.5662 -DE/DX = 0.0102 ! ! A3 A(2,1,7) 110.9882 -DE/DX = -0.0001 ! ! A4 A(5,1,7) 112.6936 -DE/DX = -0.0001 ! ! A5 A(6,1,7) 113.9603 -DE/DX = -0.0001 ! ! A6 A(1,2,3) 115.0017 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.4372 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.9495 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 95.8773 -DE/DX = 0.0085 ! ! D2 D(5,1,2,4) -36.2737 -DE/DX = 0.0085 ! ! D3 D(6,1,2,3) -166.4866 -DE/DX = -0.0085 ! ! D4 D(6,1,2,4) 61.3623 -DE/DX = -0.0085 ! ! D5 D(7,1,2,3) -36.5552 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -168.7063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01103625 RMS(Int)= 0.00662258 Iteration 2 RMS(Cart)= 0.00003834 RMS(Int)= 0.00662243 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00662243 Iteration 1 RMS(Cart)= 0.00187922 RMS(Int)= 0.00112517 Iteration 2 RMS(Cart)= 0.00031947 RMS(Int)= 0.00120195 Iteration 3 RMS(Cart)= 0.00005431 RMS(Int)= 0.00122905 Iteration 4 RMS(Cart)= 0.00000923 RMS(Int)= 0.00123401 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00123487 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00123501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036284 -0.036516 -0.041538 2 7 0 -0.016015 -0.024508 1.360902 3 1 0 0.904982 0.025777 1.774291 4 1 0 -0.597588 -0.741413 1.778482 5 8 0 -0.094233 -1.297079 -0.684631 6 8 0 -1.314596 0.210445 -0.569152 7 1 0 0.744813 0.609272 -0.449993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.402638 0.000000 3 H 2.046240 1.010770 0.000000 4 H 2.030865 1.013189 1.687103 0.000000 5 O 1.416314 2.410345 2.965582 2.574695 0.000000 6 O 1.404794 2.338081 3.233010 2.632777 1.943000 7 H 1.092699 2.063947 2.305116 2.931295 2.096003 6 7 6 O 0.000000 7 H 2.101054 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): 13.6982346 8.5201853 6.0640095 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 120.1442520278 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001818 0.001033 0.004432 Rot= 1.000000 0.000253 -0.000243 -0.000143 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.035676384 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005050648 -0.003762708 -0.003326826 2 7 0.001042147 -0.000252115 0.000575490 3 1 0.000138190 0.000301339 0.000399591 4 1 -0.000289092 0.000059084 -0.000032611 5 8 -0.038815054 0.052833628 0.005491065 6 8 0.043185007 -0.049003694 -0.002812497 7 1 -0.000210550 -0.000175534 -0.000294211 ------------------------------------------------------------------- Cartesian Forces: Max 0.052833628 RMS 0.020301424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053145611 RMS 0.012787841 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00842 0.03223 0.07296 0.12565 0.15890 Eigenvalues --- 0.16732 0.17618 0.22895 0.32059 0.35064 Eigenvalues --- 0.45275 0.46021 0.46991 0.481631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85821971D-04 EMin= 8.41993017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01070278 RMS(Int)= 0.00014856 Iteration 2 RMS(Cart)= 0.00012519 RMS(Int)= 0.00006233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006233 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65060 0.00096 0.00000 0.00504 0.00504 2.65564 R2 2.67645 -0.01116 0.00000 -0.02251 -0.02246 2.65398 R3 2.65468 -0.01042 0.00000 -0.01156 -0.01151 2.64316 R4 2.06490 -0.00014 0.00000 0.00129 0.00129 2.06619 R5 1.91008 0.00030 0.00000 -0.00039 -0.00039 1.90969 R6 1.91465 0.00011 0.00000 -0.00028 -0.00028 1.91437 R7 3.67174 -0.05315 0.00000 0.00000 0.00000 3.67174 A1 2.05128 0.00812 0.00000 0.00042 0.00036 2.05164 A2 1.96836 0.00996 0.00000 0.00381 0.00375 1.97211 A3 1.93731 -0.00004 0.00000 -0.00736 -0.00737 1.92993 A4 1.96658 -0.00053 0.00000 0.00012 0.00011 1.96668 A5 1.98907 -0.00071 0.00000 -0.00536 -0.00537 1.98370 A6 2.00702 0.00056 0.00000 0.00907 0.00896 2.01598 A7 1.97984 -0.00019 0.00000 0.00558 0.00546 1.98530 A8 1.97106 -0.00003 0.00000 0.00778 0.00761 1.97867 D1 1.66046 0.00736 0.00000 0.02251 0.02251 1.68297 D2 -0.64544 0.00703 0.00000 -0.00392 -0.00400 -0.64944 D3 -2.89516 -0.00709 0.00000 0.04003 0.04011 -2.85505 D4 1.08213 -0.00743 0.00000 0.01359 0.01360 1.09573 D5 -0.63884 0.00025 0.00000 0.02958 0.02961 -0.60923 D6 -2.94475 -0.00008 0.00000 0.00314 0.00310 -2.94165 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.028065 0.001800 NO RMS Displacement 0.010691 0.001200 NO Predicted change in Energy=-9.007359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040662 -0.043405 -0.045786 2 7 0 -0.014941 -0.032930 1.359243 3 1 0 0.902213 0.040629 1.777158 4 1 0 -0.593525 -0.748276 1.783237 5 8 0 -0.095948 -1.292620 -0.685179 6 8 0 -1.309944 0.220133 -0.570989 7 1 0 0.743887 0.602447 -0.449326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405304 0.000000 3 H 2.054070 1.010563 0.000000 4 H 2.036621 1.013040 1.691048 0.000000 5 O 1.404428 2.402715 2.972706 2.576232 0.000000 6 O 1.398702 2.338135 3.231047 2.644514 1.943000 7 H 1.093383 2.061661 2.301725 2.932143 2.086199 6 7 6 O 0.000000 7 H 2.092651 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): 13.7356552 8.5547140 6.0767469 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 120.3809947579 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002572 -0.001319 -0.000998 Rot= 0.999997 -0.001211 0.000415 0.001990 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=33242720. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -245.035772641 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161644 0.000349710 -0.000687178 2 7 0.000026176 -0.000326688 0.000126542 3 1 0.000017176 0.000060618 0.000059281 4 1 -0.000122771 0.000029133 0.000035431 5 8 -0.038408209 0.047786896 0.003831382 6 8 0.038597568 -0.047943412 -0.003371897 7 1 0.000051704 0.000043742 0.000006439 ------------------------------------------------------------------- Cartesian Forces: Max 0.047943412 RMS 0.018991155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050826064 RMS 0.012187355 Search for a local minimum. Step number 2 out of a maximum of 31 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 DE= -9.63D-05 DEPred=-9.01D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 5.0454D-01 1.9285D-01 Trust test= 1.07D+00 RLast= 6.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.03065 0.07362 0.12674 0.15879 Eigenvalues --- 0.16728 0.17852 0.22845 0.31438 0.35100 Eigenvalues --- 0.44899 0.45963 0.46896 0.476191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.07147790D-06 EMin= 8.24658531D-03 Quartic linear search produced a step of 0.05221. Iteration 1 RMS(Cart)= 0.00221257 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65564 0.00022 0.00026 0.00045 0.00071 2.65635 R2 2.65398 -0.00743 -0.00117 -0.00047 -0.00164 2.65234 R3 2.64316 -0.00764 -0.00060 -0.00004 -0.00063 2.64253 R4 2.06619 0.00006 0.00007 0.00012 0.00019 2.06638 R5 1.90969 0.00004 -0.00002 -0.00006 -0.00008 1.90960 R6 1.91437 0.00006 -0.00001 -0.00002 -0.00004 1.91433 R7 3.67174 -0.05083 0.00000 0.00000 -0.00000 3.67174 A1 2.05164 0.00805 0.00002 -0.00220 -0.00219 2.04945 A2 1.97211 0.00958 0.00020 -0.00102 -0.00082 1.97128 A3 1.92993 0.00014 -0.00039 0.00061 0.00023 1.93016 A4 1.96668 0.00017 0.00001 0.00142 0.00142 1.96811 A5 1.98370 0.00014 -0.00028 0.00091 0.00063 1.98433 A6 2.01598 0.00008 0.00047 0.00191 0.00236 2.01833 A7 1.98530 0.00001 0.00029 0.00106 0.00133 1.98663 A8 1.97867 -0.00000 0.00040 0.00173 0.00211 1.98078 D1 1.68297 0.00817 0.00118 0.00662 0.00780 1.69077 D2 -0.64944 0.00807 -0.00021 0.00080 0.00058 -0.64886 D3 -2.85505 -0.00812 0.00209 0.00509 0.00719 -2.84786 D4 1.09573 -0.00822 0.00071 -0.00074 -0.00003 1.09569 D5 -0.60923 0.00005 0.00155 0.00601 0.00756 -0.60167 D6 -2.94165 -0.00005 0.00016 0.00018 0.00034 -2.94130 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-1.172790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040392 -0.043649 -0.046834 2 7 0 -0.014455 -0.034977 1.358579 3 1 0 0.901256 0.043910 1.778575 4 1 0 -0.593090 -0.750023 1.782959 5 8 0 -0.097310 -1.292614 -0.684662 6 8 0 -1.309693 0.221421 -0.570323 7 1 0 0.744762 0.601910 -0.449934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405679 0.000000 3 H 2.055842 1.010518 0.000000 4 H 2.037788 1.013019 1.692164 0.000000 5 O 1.403558 2.400698 2.975057 2.574753 0.000000 6 O 1.398367 2.337530 3.230655 2.644837 1.943000 7 H 1.093482 2.062221 2.302631 2.933153 2.086481 6 7 6 O 0.000000 7 H 2.092857 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): 13.7328180 8.5610094 6.0812201 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 120.4021817737 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000228 -0.000770 -0.000086 Rot= 1.000000 -0.000139 -0.000145 0.000438 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.035774059 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210514 0.000216407 -0.000095645 2 7 0.000086909 -0.000048048 0.000052233 3 1 -0.000020151 -0.000019991 -0.000002418 4 1 -0.000041854 0.000047148 -0.000020715 5 8 -0.038155351 0.047529324 0.003559549 6 8 0.038334496 -0.047738378 -0.003510928 7 1 0.000006465 0.000013538 0.000017923 ------------------------------------------------------------------- Cartesian Forces: Max 0.047738378 RMS 0.018883691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050652741 RMS 0.012146567 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -1.42D-06 DEPred=-1.17D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 5.0454D-01 4.1726D-02 Trust test= 1.21D+00 RLast= 1.39D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00888 0.02652 0.07316 0.12629 0.15895 Eigenvalues --- 0.16522 0.17817 0.22769 0.32941 0.35093 Eigenvalues --- 0.41346 0.46048 0.46432 0.474341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56697932D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74855 0.25145 Iteration 1 RMS(Cart)= 0.00086431 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65635 0.00003 -0.00018 0.00017 -0.00001 2.65634 R2 2.65234 -0.00717 0.00041 0.00021 0.00063 2.65297 R3 2.64253 -0.00748 0.00016 -0.00061 -0.00044 2.64209 R4 2.06638 0.00001 -0.00005 0.00004 -0.00001 2.06638 R5 1.90960 -0.00002 0.00002 -0.00001 0.00001 1.90961 R6 1.91433 -0.00002 0.00001 -0.00000 0.00001 1.91434 R7 3.67174 -0.05065 0.00000 0.00000 0.00000 3.67174 A1 2.04945 0.00837 0.00055 -0.00062 -0.00008 2.04937 A2 1.97128 0.00972 0.00021 -0.00006 0.00013 1.97142 A3 1.93016 0.00002 -0.00006 0.00009 0.00004 1.93020 A4 1.96811 0.00003 -0.00036 0.00011 -0.00025 1.96786 A5 1.98433 0.00007 -0.00016 0.00039 0.00023 1.98456 A6 2.01833 0.00002 -0.00059 0.00062 0.00002 2.01836 A7 1.98663 -0.00002 -0.00033 0.00022 -0.00011 1.98652 A8 1.98078 0.00001 -0.00053 0.00051 -0.00002 1.98076 D1 1.69077 0.00806 -0.00196 -0.00019 -0.00216 1.68861 D2 -0.64886 0.00804 -0.00015 -0.00188 -0.00203 -0.65090 D3 -2.84786 -0.00809 -0.00181 -0.00041 -0.00221 -2.85007 D4 1.09569 -0.00811 0.00001 -0.00210 -0.00208 1.09361 D5 -0.60167 -0.00001 -0.00190 0.00015 -0.00175 -0.60343 D6 -2.94130 -0.00003 -0.00009 -0.00154 -0.00163 -2.94293 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002242 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-2.113905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040464 -0.043376 -0.046796 2 7 0 -0.014245 -0.034774 1.358608 3 1 0 0.901660 0.042724 1.778456 4 1 0 -0.593817 -0.749071 1.782980 5 8 0 -0.096709 -1.292687 -0.684739 6 8 0 -1.309780 0.220773 -0.570094 7 1 0 0.744434 0.602390 -0.450055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405675 0.000000 3 H 2.055858 1.010524 0.000000 4 H 2.037715 1.013023 1.692161 0.000000 5 O 1.403893 2.400920 2.974457 2.575320 0.000000 6 O 1.398134 2.337436 3.230766 2.643890 1.943000 7 H 1.093480 2.062240 2.303086 2.933225 2.086604 6 7 6 O 0.000000 7 H 2.092806 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): 13.7324716 8.5608391 6.0810873 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 120.4006490561 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000040 0.000101 0.000036 Rot= 1.000000 0.000007 -0.000033 -0.000200 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.035774408 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122485 0.000101338 -0.000094919 2 7 0.000050101 -0.000031789 0.000041439 3 1 -0.000020715 -0.000009175 -0.000007144 4 1 -0.000027338 0.000036129 -0.000021948 5 8 -0.038194242 0.047604384 0.003598745 6 8 0.038308550 -0.047711598 -0.003533375 7 1 0.000006128 0.000010712 0.000017203 ------------------------------------------------------------------- Cartesian Forces: Max 0.047711598 RMS 0.018891164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050669250 RMS 0.012150356 Search for a local minimum. Step number 4 out of a maximum of 31 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= -3.49D-07 DEPred=-2.11D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.95D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00576 0.02010 0.07267 0.12578 0.15591 Eigenvalues --- 0.16141 0.17768 0.23842 0.32469 0.34005 Eigenvalues --- 0.35453 0.45894 0.46224 0.477551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.59642389D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.71847 -1.61499 -0.10348 Iteration 1 RMS(Cart)= 0.00134455 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 0.00001 0.00006 -0.00004 0.00001 2.65635 R2 2.65297 -0.00725 0.00092 -0.00022 0.00071 2.65368 R3 2.64209 -0.00741 -0.00082 -0.00005 -0.00087 2.64122 R4 2.06638 0.00000 0.00001 -0.00001 0.00000 2.06638 R5 1.90961 -0.00002 0.00001 -0.00007 -0.00006 1.90956 R6 1.91434 -0.00002 0.00001 -0.00007 -0.00006 1.91427 R7 3.67174 -0.05067 0.00000 0.00000 0.00000 3.67174 A1 2.04937 0.00840 -0.00037 0.00026 -0.00012 2.04925 A2 1.97142 0.00968 0.00014 -0.00032 -0.00018 1.97123 A3 1.93020 0.00002 0.00009 -0.00014 -0.00006 1.93014 A4 1.96786 0.00002 -0.00028 0.00007 -0.00021 1.96765 A5 1.98456 0.00007 0.00047 0.00011 0.00057 1.98513 A6 2.01836 0.00001 0.00029 -0.00000 0.00028 2.01864 A7 1.98652 -0.00002 -0.00006 -0.00015 -0.00020 1.98631 A8 1.98076 0.00001 0.00018 0.00013 0.00031 1.98107 D1 1.68861 0.00807 -0.00291 0.00005 -0.00287 1.68574 D2 -0.65090 0.00806 -0.00344 0.00002 -0.00343 -0.65433 D3 -2.85007 -0.00808 -0.00306 0.00008 -0.00297 -2.85304 D4 1.09361 -0.00810 -0.00359 0.00005 -0.00353 1.09008 D5 -0.60343 -0.00001 -0.00223 -0.00015 -0.00239 -0.60581 D6 -2.94293 -0.00003 -0.00276 -0.00019 -0.00295 -2.94588 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003076 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-2.482099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040491 -0.043075 -0.046866 2 7 0 -0.013835 -0.034602 1.358538 3 1 0 0.902197 0.041096 1.778364 4 1 0 -0.595097 -0.747515 1.782847 5 8 0 -0.095779 -1.292778 -0.684948 6 8 0 -1.309922 0.219748 -0.569326 7 1 0 0.744006 0.603105 -0.450249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405682 0.000000 3 H 2.056018 1.010494 0.000000 4 H 2.037565 1.012990 1.692281 0.000000 5 O 1.404266 2.401158 2.973732 2.576168 0.000000 6 O 1.397676 2.336920 3.230640 2.641834 1.943000 7 H 1.093481 2.062208 2.303822 2.933272 2.086790 6 7 6 O 0.000000 7 H 2.092788 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): 13.7318484 8.5621122 6.0817665 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 120.4043667865 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000088 0.000094 0.000084 Rot= 1.000000 -0.000024 -0.000102 -0.000320 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.035774663 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020983 -0.000034674 -0.000019015 2 7 -0.000003547 0.000010514 0.000005937 3 1 0.000001080 -0.000003928 0.000001579 4 1 -0.000005956 -0.000001813 0.000002528 5 8 -0.038229723 0.047657922 0.003651421 6 8 0.038214547 -0.047631600 -0.003639796 7 1 0.000002615 0.000003577 -0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.047657922 RMS 0.018883721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050668476 RMS 0.012150258 Search for a local minimum. Step number 5 out of a maximum of 31 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 5 DE= -2.54D-07 DEPred=-2.48D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.59D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00540 0.02004 0.07286 0.12538 0.15600 Eigenvalues --- 0.16127 0.17746 0.24071 0.31506 0.34752 Eigenvalues --- 0.37016 0.45894 0.46221 0.476761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.10506697D-06. 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: 1.08523 -0.08523 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012654 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65635 0.00001 0.00000 0.00002 0.00002 2.65638 R2 2.65368 -0.00734 0.00006 -0.00011 -0.00004 2.65364 R3 2.64122 -0.00726 -0.00007 0.00008 0.00001 2.64123 R4 2.06638 0.00000 0.00000 0.00001 0.00001 2.06639 R5 1.90956 0.00000 -0.00000 0.00001 0.00000 1.90956 R6 1.91427 0.00001 -0.00001 0.00002 0.00001 1.91428 R7 3.67174 -0.05067 0.00000 0.00000 -0.00000 3.67174 A1 2.04925 0.00843 -0.00001 0.00007 0.00005 2.04930 A2 1.97123 0.00971 -0.00002 -0.00004 -0.00006 1.97117 A3 1.93014 0.00003 -0.00000 0.00001 0.00001 1.93015 A4 1.96765 0.00000 -0.00002 -0.00002 -0.00004 1.96761 A5 1.98513 0.00004 0.00005 -0.00002 0.00003 1.98517 A6 2.01864 0.00000 0.00002 -0.00003 -0.00000 2.01864 A7 1.98631 0.00000 -0.00002 -0.00001 -0.00002 1.98629 A8 1.98107 -0.00000 0.00003 -0.00004 -0.00001 1.98106 D1 1.68574 0.00808 -0.00024 -0.00005 -0.00030 1.68544 D2 -0.65433 0.00808 -0.00029 0.00005 -0.00025 -0.65458 D3 -2.85304 -0.00807 -0.00025 -0.00005 -0.00030 -2.85333 D4 1.09008 -0.00807 -0.00030 0.00004 -0.00025 1.08983 D5 -0.60581 -0.00001 -0.00020 -0.00009 -0.00029 -0.60610 D6 -2.94588 -0.00001 -0.00025 0.00000 -0.00025 -2.94613 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-4.998381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4043 -DE/DX = -0.0073 ! ! R3 R(1,6) 1.3977 -DE/DX = -0.0073 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0105 -DE/DX = 0.0 ! ! R6 R(2,4) 1.013 -DE/DX = 0.0 ! ! R7 R(5,6) 1.943 -DE/DX = -0.0507 ! ! A1 A(2,1,5) 117.4135 -DE/DX = 0.0084 ! ! A2 A(2,1,6) 112.9434 -DE/DX = 0.0097 ! ! A3 A(2,1,7) 110.5888 -DE/DX = 0.0 ! ! A4 A(5,1,7) 112.7381 -DE/DX = 0.0 ! ! A5 A(6,1,7) 113.7398 -DE/DX = 0.0 ! ! A6 A(1,2,3) 115.6597 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.8073 -DE/DX = 0.0 ! ! A8 A(3,2,4) 113.5071 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 96.5858 -DE/DX = 0.0081 ! ! D2 D(5,1,2,4) -37.4903 -DE/DX = 0.0081 ! ! D3 D(6,1,2,3) -163.4671 -DE/DX = -0.0081 ! ! D4 D(6,1,2,4) 62.4569 -DE/DX = -0.0081 ! ! D5 D(7,1,2,3) -34.7105 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -168.7865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01106720 RMS(Int)= 0.00667539 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00667524 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00667524 Iteration 1 RMS(Cart)= 0.00191497 RMS(Int)= 0.00115284 Iteration 2 RMS(Cart)= 0.00033091 RMS(Int)= 0.00123251 Iteration 3 RMS(Cart)= 0.00005719 RMS(Int)= 0.00126111 Iteration 4 RMS(Cart)= 0.00000989 RMS(Int)= 0.00126644 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00126737 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00126753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040751 -0.043490 -0.050906 2 7 0 -0.015722 -0.035544 1.354543 3 1 0 0.899810 0.040187 1.775457 4 1 0 -0.597302 -0.748778 1.777890 5 8 0 -0.080108 -1.306180 -0.677080 6 8 0 -1.318792 0.236524 -0.558540 7 1 0 0.743945 0.603259 -0.453004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405695 0.000000 3 H 2.056030 1.010496 0.000000 4 H 2.037566 1.012996 1.692281 0.000000 5 O 1.409975 2.397114 2.964436 2.570032 0.000000 6 O 1.403384 2.330643 3.226187 2.636337 1.982000 7 H 1.093488 2.062132 2.303776 2.933230 2.091705 6 7 6 O 0.000000 7 H 2.097740 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): 13.2838189 8.6627597 6.0441063 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 119.9730809301 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= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001890 0.000997 0.004533 Rot= 1.000000 0.000228 -0.000259 -0.000097 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.031282607 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005358717 -0.004046346 -0.003969343 2 7 0.001006605 -0.000461815 0.000501104 3 1 0.000183759 0.000362461 0.000461060 4 1 -0.000372510 0.000042502 0.000004163 5 8 -0.036468290 0.050877015 0.005713218 6 8 0.041235553 -0.046607493 -0.002411555 7 1 -0.000226400 -0.000166324 -0.000298647 ------------------------------------------------------------------- Cartesian Forces: Max 0.050877015 RMS 0.019386423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050166386 RMS 0.012116599 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00540 0.02004 0.07391 0.12538 0.15604 Eigenvalues --- 0.16128 0.17743 0.24118 0.31422 0.34751 Eigenvalues --- 0.37015 0.45886 0.46217 0.476681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.62806899D-04 EMin= 5.39808213D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01232959 RMS(Int)= 0.00026715 Iteration 2 RMS(Cart)= 0.00021238 RMS(Int)= 0.00014276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014276 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65638 0.00098 0.00000 0.00665 0.00665 2.66302 R2 2.66447 -0.01166 0.00000 -0.02675 -0.02670 2.63777 R3 2.65201 -0.01072 0.00000 -0.01620 -0.01614 2.63587 R4 2.06639 -0.00015 0.00000 0.00176 0.00176 2.06815 R5 1.90956 0.00039 0.00000 -0.00058 -0.00058 1.90899 R6 1.91428 0.00019 0.00000 -0.00037 -0.00037 1.91391 R7 3.74544 -0.05017 0.00000 0.00000 -0.00000 3.74544 A1 2.03710 0.00738 0.00000 -0.00376 -0.00385 2.03325 A2 1.95708 0.00916 0.00000 0.00195 0.00186 1.95894 A3 1.93001 0.00020 0.00000 -0.00815 -0.00818 1.92182 A4 1.96752 -0.00036 0.00000 0.00178 0.00174 1.96926 A5 1.98503 -0.00056 0.00000 -0.00375 -0.00376 1.98127 A6 2.01864 0.00061 0.00000 0.01407 0.01377 2.03242 A7 1.98629 -0.00019 0.00000 0.00774 0.00743 1.99372 A8 1.98106 -0.00004 0.00000 0.01222 0.01181 1.99287 D1 1.67371 0.00678 0.00000 0.02980 0.02984 1.70354 D2 -0.66632 0.00639 0.00000 -0.01279 -0.01292 -0.67924 D3 -2.84162 -0.00644 0.00000 0.04879 0.04893 -2.79269 D4 1.10154 -0.00683 0.00000 0.00621 0.00617 1.10772 D5 -0.60608 0.00027 0.00000 0.03871 0.03879 -0.56729 D6 -2.94611 -0.00013 0.00000 -0.00387 -0.00397 -2.95007 Item Value Threshold Converged? Maximum Force 0.004253 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.032572 0.001800 NO RMS Displacement 0.012310 0.001200 NO Predicted change in Energy=-1.284558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045311 -0.050820 -0.057572 2 7 0 -0.012645 -0.047689 1.351258 3 1 0 0.895984 0.057423 1.780016 4 1 0 -0.595396 -0.755153 1.782139 5 8 0 -0.081385 -1.301241 -0.676874 6 8 0 -1.313262 0.246792 -0.556885 7 1 0 0.743094 0.596665 -0.453724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.409212 0.000000 3 H 2.067482 1.010192 0.000000 4 H 2.045291 1.012800 1.698381 0.000000 5 O 1.395847 2.385254 2.972798 2.570829 0.000000 6 O 1.394843 2.327947 3.221449 2.643910 1.982000 7 H 1.094420 2.060168 2.302987 2.935652 2.081252 6 7 6 O 0.000000 7 H 2.088457 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): 13.3180402 8.7213416 6.0691888 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 120.3003313516 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.003703 -0.002272 -0.000680 Rot= 0.999997 -0.001616 -0.000052 0.002049 Ang= -0.30 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=33242720. 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) = -245.031418100 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056957 0.000324561 -0.000356357 2 7 -0.000004897 -0.000278837 -0.000018196 3 1 0.000054780 0.000087665 0.000101675 4 1 -0.000088871 -0.000007891 0.000061226 5 8 -0.035510967 0.044392662 0.003576754 6 8 0.035454149 -0.044580937 -0.003368583 7 1 0.000038849 0.000062777 0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.044580937 RMS 0.017594217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046965528 RMS 0.011285792 Search for a local minimum. Step number 2 out of a maximum of 31 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 DE= -1.35D-04 DEPred=-1.28D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 5.0454D-01 2.4220D-01 Trust test= 1.05D+00 RLast= 8.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.01841 0.07466 0.12768 0.15510 Eigenvalues --- 0.16125 0.18046 0.24049 0.30716 0.34822 Eigenvalues --- 0.36994 0.45861 0.46172 0.476531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30787147D-06 EMin= 5.34823494D-03 Quartic linear search produced a step of 0.04287. Iteration 1 RMS(Cart)= 0.00265596 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66302 0.00014 0.00028 0.00037 0.00065 2.66368 R2 2.63777 -0.00707 -0.00114 -0.00005 -0.00119 2.63658 R3 2.63587 -0.00719 -0.00069 0.00014 -0.00055 2.63532 R4 2.06815 0.00006 0.00008 0.00015 0.00022 2.06838 R5 1.90899 0.00010 -0.00002 0.00002 -0.00001 1.90898 R6 1.91391 0.00008 -0.00002 -0.00002 -0.00004 1.91388 R7 3.74544 -0.04697 -0.00000 0.00000 -0.00000 3.74544 A1 2.03325 0.00769 -0.00016 -0.00211 -0.00228 2.03097 A2 1.95894 0.00901 0.00008 -0.00093 -0.00085 1.95809 A3 1.92182 0.00026 -0.00035 0.00050 0.00014 1.92197 A4 1.96926 0.00027 0.00007 0.00173 0.00180 1.97107 A5 1.98127 0.00023 -0.00016 0.00073 0.00057 1.98184 A6 2.03242 0.00010 0.00059 0.00244 0.00300 2.03542 A7 1.99372 0.00003 0.00032 0.00126 0.00155 1.99527 A8 1.99287 -0.00003 0.00051 0.00192 0.00239 1.99526 D1 1.70354 0.00759 0.00128 0.00849 0.00978 1.71332 D2 -0.67924 0.00749 -0.00055 0.00098 0.00042 -0.67882 D3 -2.79269 -0.00747 0.00210 0.00678 0.00889 -2.78380 D4 1.10772 -0.00756 0.00026 -0.00073 -0.00047 1.10725 D5 -0.56729 0.00004 0.00166 0.00743 0.00910 -0.55819 D6 -2.95007 -0.00006 -0.00017 -0.00008 -0.00025 -2.95033 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.007556 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-1.189863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044907 -0.051168 -0.058726 2 7 0 -0.011844 -0.050159 1.350443 3 1 0 0.894747 0.061422 1.781865 4 1 0 -0.594902 -0.757019 1.781854 5 8 0 -0.083181 -1.301469 -0.676718 6 8 0 -1.312908 0.248218 -0.556035 7 1 0 0.744074 0.596153 -0.454324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.409557 0.000000 3 H 2.069638 1.010189 0.000000 4 H 2.046571 1.012781 1.699677 0.000000 5 O 1.395217 2.383327 2.976313 2.569603 0.000000 6 O 1.394552 2.327328 3.220933 2.644194 1.982000 7 H 1.094538 2.060659 2.304166 2.936737 2.082013 6 7 6 O 0.000000 7 H 2.088678 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): 13.3152482 8.7266512 6.0732753 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 120.3164523425 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000331 -0.001098 -0.000278 Rot= 1.000000 -0.000186 -0.000215 0.000539 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.031419486 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114285 0.000138883 0.000169937 2 7 0.000079127 -0.000025821 -0.000055277 3 1 -0.000017444 -0.000002384 0.000000303 4 1 -0.000003285 0.000019924 0.000004336 5 8 -0.035176866 0.044245660 0.003381416 6 8 0.035235958 -0.044361963 -0.003494244 7 1 -0.000003205 -0.000014299 -0.000006471 ------------------------------------------------------------------- Cartesian Forces: Max 0.044361963 RMS 0.017496071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046779952 RMS 0.011242233 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -1.39D-06 DEPred=-1.19D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.0454D-01 5.0800D-02 Trust test= 1.17D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00510 0.01586 0.07474 0.12791 0.15655 Eigenvalues --- 0.16177 0.18098 0.23859 0.32251 0.34716 Eigenvalues --- 0.37196 0.45897 0.46388 0.483551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.85542498D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82724 0.17276 Iteration 1 RMS(Cart)= 0.00070037 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 -0.00005 -0.00011 -0.00003 -0.00014 2.66353 R2 2.63658 -0.00694 0.00021 0.00043 0.00064 2.63722 R3 2.63532 -0.00709 0.00010 -0.00028 -0.00018 2.63514 R4 2.06838 -0.00001 -0.00004 0.00002 -0.00002 2.06836 R5 1.90898 -0.00002 0.00000 0.00000 0.00000 1.90898 R6 1.91388 -0.00001 0.00001 0.00001 0.00001 1.91389 R7 3.74544 -0.04678 0.00000 0.00000 0.00000 3.74544 A1 2.03097 0.00797 0.00039 -0.00030 0.00008 2.03105 A2 1.95809 0.00914 0.00015 0.00022 0.00036 1.95845 A3 1.92197 0.00017 -0.00002 0.00006 0.00004 1.92201 A4 1.97107 0.00009 -0.00031 -0.00009 -0.00040 1.97067 A5 1.98184 0.00014 -0.00010 0.00018 0.00008 1.98192 A6 2.03542 0.00001 -0.00052 0.00047 -0.00005 2.03537 A7 1.99527 0.00001 -0.00027 0.00027 0.00000 1.99528 A8 1.99526 -0.00001 -0.00041 0.00028 -0.00014 1.99513 D1 1.71332 0.00743 -0.00169 -0.00018 -0.00188 1.71144 D2 -0.67882 0.00741 -0.00007 -0.00152 -0.00160 -0.68042 D3 -2.78380 -0.00742 -0.00154 -0.00031 -0.00184 -2.78564 D4 1.10725 -0.00743 0.00008 -0.00165 -0.00156 1.10569 D5 -0.55819 -0.00001 -0.00157 0.00015 -0.00142 -0.55961 D6 -2.95033 -0.00002 0.00004 -0.00119 -0.00115 -2.95147 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-7.411444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045021 -0.050943 -0.058584 2 7 0 -0.011705 -0.049971 1.350503 3 1 0 0.895127 0.060444 1.781718 4 1 0 -0.595408 -0.756243 1.782024 5 8 0 -0.082686 -1.301493 -0.676876 6 8 0 -1.313015 0.247708 -0.556082 7 1 0 0.743787 0.596476 -0.454342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.409481 0.000000 3 H 2.069540 1.010189 0.000000 4 H 2.046512 1.012788 1.699610 0.000000 5 O 1.395557 2.383613 2.975848 2.570286 0.000000 6 O 1.394455 2.327463 3.221221 2.643788 1.982000 7 H 1.094528 2.060613 2.304387 2.936771 2.082033 6 7 6 O 0.000000 7 H 2.088641 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): 13.3154360 8.7254401 6.0725376 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 120.3119674939 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.000002 0.000113 -0.000027 Rot= 1.000000 0.000002 -0.000002 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.031419576 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033090 0.000037517 0.000086748 2 7 0.000026915 -0.000026005 -0.000035372 3 1 -0.000014325 0.000011209 -0.000006581 4 1 0.000005466 0.000013591 -0.000005155 5 8 -0.035235362 0.044341280 0.003435145 6 8 0.035254851 -0.044370160 -0.003474620 7 1 -0.000004455 -0.000007432 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.044370160 RMS 0.017516227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046813176 RMS 0.011249855 Search for a local minimum. Step number 4 out of a maximum of 31 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= -8.99D-08 DEPred=-7.41D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.00D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00613 0.01491 0.07383 0.12865 0.14884 Eigenvalues --- 0.16210 0.18196 0.23103 0.26555 0.34436 Eigenvalues --- 0.35810 0.45891 0.46171 0.485341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.68038730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09295 -0.03468 -0.05827 Iteration 1 RMS(Cart)= 0.00012523 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66353 -0.00005 0.00002 -0.00016 -0.00013 2.66340 R2 2.63722 -0.00704 -0.00001 0.00016 0.00016 2.63738 R3 2.63514 -0.00708 -0.00005 0.00001 -0.00003 2.63511 R4 2.06836 -0.00001 0.00001 -0.00003 -0.00002 2.06834 R5 1.90898 -0.00001 -0.00000 -0.00003 -0.00003 1.90895 R6 1.91389 -0.00001 -0.00000 -0.00003 -0.00003 1.91386 R7 3.74544 -0.04681 0.00000 0.00000 0.00000 3.74544 A1 2.03105 0.00797 -0.00013 0.00011 -0.00002 2.03103 A2 1.95845 0.00908 -0.00002 0.00021 0.00019 1.95863 A3 1.92201 0.00017 0.00001 -0.00003 -0.00002 1.92199 A4 1.97067 0.00011 0.00007 -0.00013 -0.00006 1.97061 A5 1.98192 0.00016 0.00004 -0.00008 -0.00004 1.98188 A6 2.03537 0.00000 0.00017 -0.00005 0.00012 2.03549 A7 1.99528 0.00000 0.00009 0.00008 0.00017 1.99545 A8 1.99513 0.00000 0.00013 0.00000 0.00013 1.99525 D1 1.71144 0.00745 0.00040 -0.00001 0.00037 1.71182 D2 -0.68042 0.00744 -0.00012 -0.00005 -0.00018 -0.68060 D3 -2.78564 -0.00741 0.00035 0.00006 0.00041 -2.78522 D4 1.10569 -0.00742 -0.00017 0.00003 -0.00014 1.10555 D5 -0.55961 -0.00002 0.00040 0.00010 0.00049 -0.55912 D6 -2.95147 -0.00002 -0.00012 0.00006 -0.00006 -2.95153 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.552408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3956 -DE/DX = -0.007 ! ! R3 R(1,6) 1.3945 -DE/DX = -0.0071 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0102 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0128 -DE/DX = 0.0 ! ! R7 R(5,6) 1.982 -DE/DX = -0.0468 ! ! A1 A(2,1,5) 116.3706 -DE/DX = 0.008 ! ! A2 A(2,1,6) 112.2107 -DE/DX = 0.0091 ! ! A3 A(2,1,7) 110.1229 -DE/DX = 0.0002 ! ! A4 A(5,1,7) 112.9109 -DE/DX = 0.0001 ! ! A5 A(6,1,7) 113.5558 -DE/DX = 0.0002 ! ! A6 A(1,2,3) 116.618 -DE/DX = 0.0 ! ! A7 A(1,2,4) 114.3211 -DE/DX = 0.0 ! ! A8 A(3,2,4) 114.3124 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 98.0584 -DE/DX = 0.0074 ! ! D2 D(5,1,2,4) -38.9853 -DE/DX = 0.0074 ! ! D3 D(6,1,2,3) -159.6052 -DE/DX = -0.0074 ! ! D4 D(6,1,2,4) 63.3511 -DE/DX = -0.0074 ! ! D5 D(7,1,2,3) -32.0632 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.1069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01108636 RMS(Int)= 0.00674498 Iteration 2 RMS(Cart)= 0.00003959 RMS(Int)= 0.00674483 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00674483 Iteration 1 RMS(Cart)= 0.00195873 RMS(Int)= 0.00118984 Iteration 2 RMS(Cart)= 0.00034573 RMS(Int)= 0.00127342 Iteration 3 RMS(Cart)= 0.00006104 RMS(Int)= 0.00130409 Iteration 4 RMS(Cart)= 0.00001078 RMS(Int)= 0.00130994 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00131099 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00131117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045470 -0.051404 -0.062691 2 7 0 -0.013592 -0.051072 1.346359 3 1 0 0.892645 0.059857 1.778649 4 1 0 -0.597501 -0.757622 1.777105 5 8 0 -0.067124 -1.314995 -0.668893 6 8 0 -1.321574 0.264722 -0.545242 7 1 0 0.743694 0.596493 -0.456928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.409410 0.000000 3 H 2.069534 1.010171 0.000000 4 H 2.046541 1.012771 1.699650 0.000000 5 O 1.401646 2.379413 2.966788 2.564151 0.000000 6 O 1.400440 2.321357 3.216396 2.638705 2.021000 7 H 1.094520 2.060258 2.303903 2.936551 2.087137 6 7 6 O 0.000000 7 H 2.093610 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): 12.8865859 8.8308778 6.0334336 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 119.8856003370 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= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001985 0.000911 0.004561 Rot= 1.000000 0.000214 -0.000249 -0.000036 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.027260153 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005621428 -0.004037199 -0.004160160 2 7 0.000970875 -0.000663251 0.000289427 3 1 0.000199002 0.000426689 0.000492567 4 1 -0.000425870 0.000028677 0.000020185 5 8 -0.033358238 0.047762319 0.005736852 6 8 0.038482805 -0.043333593 -0.002054704 7 1 -0.000247146 -0.000183641 -0.000324169 ------------------------------------------------------------------- Cartesian Forces: Max 0.047762319 RMS 0.018070484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046168818 RMS 0.011204463 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00612 0.01490 0.07481 0.12865 0.14885 Eigenvalues --- 0.16212 0.18192 0.23119 0.26508 0.34433 Eigenvalues --- 0.35798 0.45884 0.46171 0.485201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27038806D-04 EMin= 6.12456973D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01413371 RMS(Int)= 0.00041899 Iteration 2 RMS(Cart)= 0.00031930 RMS(Int)= 0.00025003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025003 Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66340 0.00082 0.00000 0.00815 0.00815 2.67155 R2 2.64873 -0.01171 0.00000 -0.02920 -0.02913 2.61959 R3 2.64645 -0.01085 0.00000 -0.01973 -0.01966 2.62679 R4 2.06834 -0.00017 0.00000 0.00224 0.00224 2.07058 R5 1.90895 0.00044 0.00000 -0.00037 -0.00037 1.90858 R6 1.91386 0.00023 0.00000 -0.00014 -0.00014 1.91372 R7 3.81914 -0.04617 0.00000 0.00000 -0.00000 3.81914 A1 2.01855 0.00651 0.00000 -0.00829 -0.00841 2.01015 A2 1.94447 0.00820 0.00000 -0.00018 -0.00028 1.94420 A3 1.92160 0.00046 0.00000 -0.00809 -0.00815 1.91345 A4 1.97034 -0.00022 0.00000 0.00330 0.00323 1.97358 A5 1.98151 -0.00042 0.00000 -0.00217 -0.00220 1.97931 A6 2.03549 0.00062 0.00000 0.01842 0.01786 2.05335 A7 1.99545 -0.00020 0.00000 0.00900 0.00844 2.00388 A8 1.99525 -0.00003 0.00000 0.01500 0.01428 2.00954 D1 1.70011 0.00608 0.00000 0.03756 0.03765 1.73776 D2 -0.69231 0.00563 0.00000 -0.02025 -0.02043 -0.71274 D3 -2.77356 -0.00567 0.00000 0.05673 0.05692 -2.71664 D4 1.11721 -0.00611 0.00000 -0.00108 -0.00116 1.11605 D5 -0.55907 0.00030 0.00000 0.04757 0.04769 -0.51138 D6 -2.95148 -0.00014 0.00000 -0.01024 -0.01039 -2.96188 Item Value Threshold Converged? Maximum Force 0.004568 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.036317 0.001800 NO RMS Displacement 0.014109 0.001200 NO Predicted change in Energy=-1.609025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049852 -0.058655 -0.071488 2 7 0 -0.008453 -0.066375 1.341607 3 1 0 0.887238 0.079075 1.785037 4 1 0 -0.597461 -0.763672 1.780247 5 8 0 -0.068265 -1.309992 -0.667682 6 8 0 -1.315278 0.275273 -0.539878 7 1 0 0.743150 0.590325 -0.459484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413722 0.000000 3 H 2.084177 1.009975 0.000000 4 H 2.055687 1.012698 1.707213 0.000000 5 O 1.386229 2.363768 2.976293 2.563371 0.000000 6 O 1.390035 2.316139 3.208551 2.641524 2.021000 7 H 1.095705 2.059149 2.306516 2.940569 2.076763 6 7 6 O 0.000000 7 H 2.083950 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): 12.9155468 8.9118149 6.0693915 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 120.2821916071 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.004793 -0.003211 -0.000194 Rot= 0.999996 -0.001914 -0.000566 0.002125 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=33242720. 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) = -245.027427996 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 6 -0.000079184 0.000511933 0.000262907 2 7 0.000158516 -0.000393656 -0.000210686 3 1 -0.000010632 0.000174021 0.000077571 4 1 -0.000049069 0.000055915 0.000016246 5 8 -0.031914493 0.040107744 0.003180765 6 8 0.031891407 -0.040479715 -0.003324471 7 1 0.000003455 0.000023758 -0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.040479715 RMS 0.015893409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042301070 RMS 0.010192864 Search for a local minimum. Step number 2 out of a maximum of 31 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 DE= -1.68D-04 DEPred=-1.61D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9259D-01 Trust test= 1.04D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.01364 0.07568 0.13071 0.14853 Eigenvalues --- 0.16227 0.18437 0.23249 0.26889 0.34331 Eigenvalues --- 0.35660 0.45855 0.46173 0.485051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.27068049D-06 EMin= 5.90005635D-03 Quartic linear search produced a step of 0.03491. Iteration 1 RMS(Cart)= 0.00391407 RMS(Int)= 0.00003797 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00002631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002631 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67155 -0.00011 0.00028 -0.00035 -0.00006 2.67149 R2 2.61959 -0.00639 -0.00102 0.00089 -0.00012 2.61947 R3 2.62679 -0.00681 -0.00069 -0.00004 -0.00072 2.62606 R4 2.07058 0.00002 0.00008 0.00008 0.00015 2.07074 R5 1.90858 0.00005 -0.00001 -0.00013 -0.00015 1.90843 R6 1.91372 -0.00000 -0.00000 -0.00020 -0.00020 1.91352 R7 3.81914 -0.04230 -0.00000 0.00000 -0.00000 3.81914 A1 2.01015 0.00721 -0.00029 -0.00220 -0.00250 2.00765 A2 1.94420 0.00839 -0.00001 0.00063 0.00062 1.94481 A3 1.91345 0.00035 -0.00028 0.00028 -0.00001 1.91344 A4 1.97358 0.00032 0.00011 0.00139 0.00150 1.97508 A5 1.97931 0.00025 -0.00008 0.00017 0.00009 1.97941 A6 2.05335 0.00010 0.00062 0.00364 0.00421 2.05755 A7 2.00388 0.00002 0.00029 0.00250 0.00274 2.00662 A8 2.00954 -0.00001 0.00050 0.00295 0.00337 2.01290 D1 1.73776 0.00687 0.00131 0.01363 0.01496 1.75271 D2 -0.71274 0.00672 -0.00071 0.00002 -0.00071 -0.71345 D3 -2.71664 -0.00664 0.00199 0.01241 0.01442 -2.70222 D4 1.11605 -0.00679 -0.00004 -0.00120 -0.00125 1.11480 D5 -0.51138 0.00008 0.00166 0.01330 0.01498 -0.49640 D6 -2.96188 -0.00007 -0.00036 -0.00031 -0.00068 -2.96256 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.011607 0.001800 NO RMS Displacement 0.003915 0.001200 NO Predicted change in Energy=-2.393297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049684 -0.059134 -0.072464 2 7 0 -0.006919 -0.070271 1.340535 3 1 0 0.885296 0.085217 1.787380 4 1 0 -0.596411 -0.766122 1.780575 5 8 0 -0.070972 -1.310459 -0.668440 6 8 0 -1.314482 0.277463 -0.539502 7 1 0 0.744252 0.589284 -0.459724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413690 0.000000 3 H 2.086634 1.009898 0.000000 4 H 2.057303 1.012592 1.708882 0.000000 5 O 1.386165 2.361810 2.982182 2.563214 0.000000 6 O 1.389654 2.316286 3.207859 2.643379 2.021000 7 H 1.095787 2.059175 2.307260 2.941673 2.077781 6 7 6 O 0.000000 7 H 2.083742 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): 12.9153615 8.9135574 6.0716361 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 120.2906136059 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000635 -0.001734 -0.000757 Rot= 1.000000 -0.000357 -0.000259 0.000835 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.027431474 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 6 -0.000182026 0.000178233 0.000447691 2 7 0.000119919 -0.000105963 -0.000133488 3 1 -0.000068459 0.000061652 -0.000052348 4 1 0.000021154 0.000057379 -0.000030908 5 8 -0.031544746 0.040169258 0.003120721 6 8 0.031659297 -0.040305139 -0.003332970 7 1 -0.000005139 -0.000055421 -0.000018698 ------------------------------------------------------------------- Cartesian Forces: Max 0.040305139 RMS 0.015821371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042105685 RMS 0.010146322 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -3.48D-06 DEPred=-2.39D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9634D-02 Trust test= 1.45D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00434 0.01186 0.07592 0.13139 0.14773 Eigenvalues --- 0.16476 0.18653 0.22784 0.27474 0.34079 Eigenvalues --- 0.35618 0.45947 0.46221 0.496151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39138281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38826 -0.38826 Iteration 1 RMS(Cart)= 0.00151646 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67149 -0.00021 -0.00002 -0.00066 -0.00068 2.67081 R2 2.61947 -0.00650 -0.00005 0.00073 0.00069 2.62016 R3 2.62606 -0.00677 -0.00028 -0.00013 -0.00040 2.62567 R4 2.07074 -0.00003 0.00006 -0.00008 -0.00002 2.07071 R5 1.90843 -0.00007 -0.00006 -0.00018 -0.00023 1.90820 R6 1.91352 -0.00007 -0.00008 -0.00011 -0.00019 1.91333 R7 3.81914 -0.04211 -0.00000 0.00000 0.00000 3.81914 A1 2.00765 0.00743 -0.00097 0.00067 -0.00031 2.00734 A2 1.94481 0.00829 0.00024 0.00084 0.00107 1.94589 A3 1.91344 0.00030 -0.00000 -0.00007 -0.00007 1.91337 A4 1.97508 0.00015 0.00058 -0.00097 -0.00039 1.97469 A5 1.97941 0.00025 0.00004 -0.00019 -0.00015 1.97925 A6 2.05755 -0.00002 0.00163 -0.00037 0.00124 2.05879 A7 2.00662 0.00002 0.00106 0.00038 0.00142 2.00804 A8 2.01290 0.00003 0.00131 0.00014 0.00142 2.01432 D1 1.75271 0.00669 0.00581 -0.00041 0.00540 1.75811 D2 -0.71345 0.00665 -0.00027 -0.00067 -0.00096 -0.71441 D3 -2.70222 -0.00660 0.00560 0.00011 0.00572 -2.69650 D4 1.11480 -0.00665 -0.00048 -0.00015 -0.00064 1.11417 D5 -0.49640 0.00002 0.00582 0.00043 0.00626 -0.49014 D6 -2.96256 -0.00002 -0.00027 0.00017 -0.00010 -2.96267 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.004532 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-6.031139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049895 -0.059307 -0.072393 2 7 0 -0.006353 -0.071815 1.340211 3 1 0 0.884631 0.087615 1.787843 4 1 0 -0.595944 -0.766843 1.781183 5 8 0 -0.071834 -1.310562 -0.669336 6 8 0 -1.314084 0.278292 -0.539731 7 1 0 0.744558 0.588598 -0.459417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413330 0.000000 3 H 2.086960 1.009775 0.000000 4 H 2.057795 1.012491 1.709458 0.000000 5 O 1.386529 2.361581 2.984537 2.564248 0.000000 6 O 1.389443 2.316660 3.207539 2.644744 2.021000 7 H 1.095775 2.058803 2.306682 2.941845 2.077829 6 7 6 O 0.000000 7 H 2.083445 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): 12.9174395 8.9118290 6.0709106 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 120.2900057327 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000240 -0.000587 -0.000395 Rot= 1.000000 -0.000205 -0.000048 0.000283 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.027432263 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 6 -0.000061179 0.000017476 0.000213616 2 7 0.000016394 -0.000012648 -0.000043988 3 1 -0.000038926 0.000023520 -0.000052578 4 1 0.000023926 0.000024014 -0.000026312 5 8 -0.031502951 0.040293037 0.003214750 6 8 0.031559391 -0.040308593 -0.003294833 7 1 0.000003345 -0.000036805 -0.000010656 ------------------------------------------------------------------- Cartesian Forces: Max 0.040308593 RMS 0.015823420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042073774 RMS 0.010138010 Search for a local minimum. Step number 4 out of a maximum of 31 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= -7.89D-07 DEPred=-6.03D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00370 0.01270 0.07404 0.13158 0.13847 Eigenvalues --- 0.16301 0.18708 0.22528 0.25675 0.33901 Eigenvalues --- 0.35536 0.45891 0.46095 0.487841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.45078019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14604 -0.01414 -0.13190 Iteration 1 RMS(Cart)= 0.00084053 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000628 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67081 -0.00012 -0.00011 -0.00033 -0.00044 2.67036 R2 2.62016 -0.00664 0.00008 0.00023 0.00032 2.62048 R3 2.62567 -0.00674 -0.00015 0.00008 -0.00007 2.62560 R4 2.07071 -0.00002 0.00002 -0.00004 -0.00002 2.07069 R5 1.90820 -0.00005 -0.00005 -0.00009 -0.00015 1.90805 R6 1.91333 -0.00004 -0.00005 -0.00006 -0.00012 1.91321 R7 3.81914 -0.04207 0.00000 0.00000 0.00000 3.81914 A1 2.00734 0.00742 -0.00037 0.00050 0.00012 2.00746 A2 1.94589 0.00814 0.00024 0.00020 0.00043 1.94632 A3 1.91337 0.00032 -0.00001 -0.00001 -0.00002 1.91335 A4 1.97469 0.00017 0.00014 -0.00048 -0.00034 1.97435 A5 1.97925 0.00030 -0.00001 -0.00007 -0.00009 1.97917 A6 2.05879 -0.00004 0.00074 -0.00049 0.00023 2.05902 A7 2.00804 0.00001 0.00057 0.00006 0.00062 2.00866 A8 2.01432 0.00003 0.00065 -0.00003 0.00061 2.01493 D1 1.75811 0.00668 0.00276 -0.00010 0.00266 1.76078 D2 -0.71441 0.00667 -0.00023 0.00057 0.00033 -0.71408 D3 -2.69650 -0.00662 0.00274 0.00011 0.00285 -2.69364 D4 1.11417 -0.00663 -0.00026 0.00077 0.00052 1.11469 D5 -0.49014 -0.00002 0.00289 0.00015 0.00304 -0.48710 D6 -2.96267 -0.00002 -0.00011 0.00082 0.00071 -2.96196 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002514 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-1.414651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049988 -0.059443 -0.072251 2 7 0 -0.006262 -0.072420 1.340108 3 1 0 0.884215 0.088946 1.787880 4 1 0 -0.595509 -0.767408 1.781462 5 8 0 -0.072322 -1.310578 -0.669825 6 8 0 -1.313868 0.278797 -0.539855 7 1 0 0.744814 0.588084 -0.459159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413096 0.000000 3 H 2.086826 1.009697 0.000000 4 H 2.057926 1.012429 1.709669 0.000000 5 O 1.386698 2.361616 2.985622 2.564676 0.000000 6 O 1.389407 2.316775 3.207173 2.645580 2.021000 7 H 1.095764 2.058578 2.306025 2.941803 2.077741 6 7 6 O 0.000000 7 H 2.083348 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): 12.9186631 8.9109152 6.0704477 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 120.2898157219 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= 1.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000063 -0.000218 -0.000144 Rot= 1.000000 -0.000098 -0.000002 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.027432418 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 6 -0.000024536 -0.000023360 0.000049855 2 7 -0.000012732 0.000017441 0.000000364 3 1 -0.000010990 0.000003285 -0.000024069 4 1 0.000011395 0.000003634 -0.000011829 5 8 -0.031498256 0.040348990 0.003275377 6 8 0.031531647 -0.040334948 -0.003284884 7 1 0.000003473 -0.000015042 -0.000004814 ------------------------------------------------------------------- Cartesian Forces: Max 0.040348990 RMS 0.015830738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042074425 RMS 0.010137837 Search for a local minimum. Step number 5 out of a maximum of 31 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 5 DE= -1.55D-07 DEPred=-1.41D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00370 0.01266 0.07242 0.12927 0.13441 Eigenvalues --- 0.15968 0.18637 0.21996 0.25220 0.33769 Eigenvalues --- 0.35470 0.45653 0.46004 0.474311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.19423459D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.67338 -0.96729 0.29391 0.00000 Iteration 1 RMS(Cart)= 0.00019719 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67036 -0.00004 -0.00010 -0.00003 -0.00012 2.67024 R2 2.62048 -0.00671 0.00001 0.00004 0.00006 2.62053 R3 2.62560 -0.00674 0.00007 -0.00010 -0.00002 2.62558 R4 2.07069 -0.00000 -0.00001 0.00000 -0.00000 2.07069 R5 1.90805 -0.00002 -0.00003 -0.00000 -0.00004 1.90801 R6 1.91321 -0.00001 -0.00002 -0.00000 -0.00003 1.91319 R7 3.81914 -0.04207 -0.00000 0.00000 -0.00000 3.81914 A1 2.00746 0.00738 0.00017 0.00010 0.00026 2.00772 A2 1.94632 0.00810 -0.00003 0.00003 -0.00000 1.94631 A3 1.91335 0.00033 0.00001 -0.00002 -0.00001 1.91334 A4 1.97435 0.00020 -0.00011 -0.00010 -0.00022 1.97414 A5 1.97917 0.00031 -0.00001 -0.00000 -0.00001 1.97915 A6 2.05902 -0.00002 -0.00021 -0.00004 -0.00024 2.05878 A7 2.00866 -0.00000 -0.00000 0.00001 0.00001 2.00867 A8 2.01493 0.00001 -0.00001 0.00002 0.00002 2.01494 D1 1.76078 0.00668 0.00021 -0.00006 0.00014 1.76091 D2 -0.71408 0.00668 0.00050 -0.00006 0.00044 -0.71364 D3 -2.69364 -0.00664 0.00024 0.00001 0.00025 -2.69339 D4 1.11469 -0.00663 0.00054 0.00001 0.00056 1.11524 D5 -0.48710 -0.00004 0.00021 0.00001 0.00022 -0.48688 D6 -2.96196 -0.00003 0.00051 0.00002 0.00053 -2.96143 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.743025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4131 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3867 -DE/DX = -0.0067 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0067 ! ! R4 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0097 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0124 -DE/DX = 0.0 ! ! R7 R(5,6) 2.021 -DE/DX = -0.0421 ! ! A1 A(2,1,5) 115.0192 -DE/DX = 0.0074 ! ! A2 A(2,1,6) 111.5157 -DE/DX = 0.0081 ! ! A3 A(2,1,7) 109.6268 -DE/DX = 0.0003 ! ! A4 A(5,1,7) 113.122 -DE/DX = 0.0002 ! ! A5 A(6,1,7) 113.398 -DE/DX = 0.0003 ! ! A6 A(1,2,3) 117.9734 -DE/DX = 0.0 ! ! A7 A(1,2,4) 115.0875 -DE/DX = 0.0 ! ! A8 A(3,2,4) 115.4469 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.885 -DE/DX = 0.0067 ! ! D2 D(5,1,2,4) -40.9139 -DE/DX = 0.0067 ! ! D3 D(6,1,2,3) -154.3343 -DE/DX = -0.0066 ! ! D4 D(6,1,2,4) 63.8668 -DE/DX = -0.0066 ! ! D5 D(7,1,2,3) -27.9088 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.7077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01109329 RMS(Int)= 0.00682961 Iteration 2 RMS(Cart)= 0.00004048 RMS(Int)= 0.00682947 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00682947 Iteration 1 RMS(Cart)= 0.00200961 RMS(Int)= 0.00123581 Iteration 2 RMS(Cart)= 0.00036384 RMS(Int)= 0.00132432 Iteration 3 RMS(Cart)= 0.00006591 RMS(Int)= 0.00135767 Iteration 4 RMS(Cart)= 0.00001194 RMS(Int)= 0.00136421 Iteration 5 RMS(Cart)= 0.00000216 RMS(Int)= 0.00136541 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00136563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050594 -0.059994 -0.076411 2 7 0 -0.008353 -0.073309 1.335925 3 1 0 0.881669 0.088368 1.784448 4 1 0 -0.597528 -0.768847 1.776477 5 8 0 -0.056706 -1.324106 -0.661737 6 8 0 -1.322133 0.295956 -0.528728 7 1 0 0.744724 0.587911 -0.461614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413031 0.000000 3 H 2.086605 1.009678 0.000000 4 H 2.057863 1.012415 1.709650 0.000000 5 O 1.393063 2.357432 2.976483 2.558454 0.000000 6 O 1.395744 2.310695 3.201659 2.640611 2.060000 7 H 1.095761 2.058029 2.305015 2.941340 2.082822 6 7 6 O 0.000000 7 H 2.088454 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): 12.5077785 9.0221067 6.0298327 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 119.8671880049 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= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002011 0.001012 0.004717 Rot= 1.000000 0.000209 -0.000234 -0.000039 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.023671485 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005661006 -0.003935299 -0.004138282 2 7 0.000839114 -0.000737818 0.000026203 3 1 0.000220725 0.000436463 0.000508335 4 1 -0.000451981 -0.000016287 0.000026985 5 8 -0.029748718 0.044004238 0.005724550 6 8 0.035081996 -0.039554403 -0.001786830 7 1 -0.000280130 -0.000196894 -0.000360961 ------------------------------------------------------------------- Cartesian Forces: Max 0.044004238 RMS 0.016503215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041553449 RMS 0.010145547 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00370 0.01265 0.07325 0.12928 0.13444 Eigenvalues --- 0.15967 0.18632 0.21989 0.25229 0.33744 Eigenvalues --- 0.35459 0.45652 0.46000 0.474051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.85822111D-04 EMin= 3.69769271D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02092065 RMS(Int)= 0.00099304 Iteration 2 RMS(Cart)= 0.00075918 RMS(Int)= 0.00058880 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00058880 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67024 0.00058 0.00000 0.00667 0.00667 2.67691 R2 2.63251 -0.01154 0.00000 -0.02961 -0.02953 2.60298 R3 2.63757 -0.01075 0.00000 -0.02303 -0.02294 2.61463 R4 2.07069 -0.00019 0.00000 0.00239 0.00239 2.07308 R5 1.90801 0.00049 0.00000 -0.00083 -0.00083 1.90718 R6 1.91319 0.00029 0.00000 -0.00067 -0.00067 1.91252 R7 3.89284 -0.04155 0.00000 0.00000 -0.00000 3.89284 A1 1.99495 0.00556 0.00000 -0.01316 -0.01332 1.98163 A2 1.93216 0.00704 0.00000 0.00113 0.00102 1.93318 A3 1.91266 0.00074 0.00000 -0.00826 -0.00834 1.90432 A4 1.97363 -0.00008 0.00000 0.00419 0.00407 1.97770 A5 1.97851 -0.00029 0.00000 -0.00255 -0.00257 1.97594 A6 2.05878 0.00058 0.00000 0.02485 0.02344 2.08223 A7 2.00867 -0.00025 0.00000 0.01324 0.01182 2.02049 A8 2.01494 -0.00003 0.00000 0.02041 0.01874 2.03369 D1 1.74922 0.00529 0.00000 0.06684 0.06707 1.81628 D2 -0.72534 0.00487 0.00000 -0.02519 -0.02550 -0.75084 D3 -2.68176 -0.00489 0.00000 0.08721 0.08755 -2.59420 D4 1.12687 -0.00532 0.00000 -0.00482 -0.00501 1.12186 D5 -0.48681 0.00028 0.00000 0.07879 0.07902 -0.40779 D6 -2.96137 -0.00014 0.00000 -0.01324 -0.01355 -2.97491 Item Value Threshold Converged? Maximum Force 0.004751 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.057453 0.001800 NO RMS Displacement 0.020892 0.001200 NO Predicted change in Energy=-1.919038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055106 -0.068096 -0.086382 2 7 0 0.000532 -0.096052 1.328808 3 1 0 0.870407 0.118770 1.793277 4 1 0 -0.595638 -0.778745 1.779118 5 8 0 -0.061816 -1.319713 -0.661485 6 8 0 -1.313102 0.310618 -0.520412 7 1 0 0.745803 0.579197 -0.464565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416559 0.000000 3 H 2.103476 1.009239 0.000000 4 H 2.068161 1.012062 1.719018 0.000000 5 O 1.377438 2.337199 2.994016 2.556200 0.000000 6 O 1.383604 2.304479 3.187110 2.643729 2.060000 7 H 1.097026 2.056107 2.307676 2.945775 2.072893 6 7 6 O 0.000000 7 H 2.077100 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): 12.5393002 9.1228278 6.0741586 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 120.3351357388 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.006968 -0.006198 -0.000495 Rot= 0.999989 -0.002689 -0.001206 0.003588 Ang= -0.53 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=33242720. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -245.023865131 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 6 0.000124207 0.000807731 0.000051771 2 7 0.000096150 -0.000317599 -0.000034234 3 1 0.000101213 0.000146975 0.000143953 4 1 -0.000186716 -0.000039511 0.000124572 5 8 -0.027784794 0.035555160 0.002952055 6 8 0.027546636 -0.036173257 -0.003161518 7 1 0.000103305 0.000020501 -0.000076599 ------------------------------------------------------------------- Cartesian Forces: Max 0.036173257 RMS 0.014012068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037114560 RMS 0.008972457 Search for a local minimum. Step number 2 out of a maximum of 31 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 DE= -1.94D-04 DEPred=-1.92D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4525D-01 Trust test= 1.01D+00 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01198 0.07451 0.12877 0.13741 Eigenvalues --- 0.15946 0.18958 0.22199 0.25415 0.33348 Eigenvalues --- 0.35533 0.45593 0.46063 0.477341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.43891885D-06 EMin= 3.70175789D-03 Quartic linear search produced a step of 0.01392. Iteration 1 RMS(Cart)= 0.00393314 RMS(Int)= 0.00004300 Iteration 2 RMS(Cart)= 0.00002766 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67691 0.00024 0.00009 -0.00043 -0.00034 2.67657 R2 2.60298 -0.00576 -0.00041 0.00190 0.00149 2.60447 R3 2.61463 -0.00622 -0.00032 -0.00064 -0.00096 2.61367 R4 2.07308 0.00011 0.00003 0.00023 0.00027 2.07335 R5 1.90718 0.00018 -0.00001 -0.00009 -0.00010 1.90708 R6 1.91252 0.00019 -0.00001 -0.00000 -0.00001 1.91251 R7 3.89284 -0.03711 -0.00000 0.00000 0.00000 3.89284 A1 1.98163 0.00653 -0.00019 -0.00124 -0.00143 1.98020 A2 1.93318 0.00723 0.00001 0.00062 0.00063 1.93381 A3 1.90432 0.00059 -0.00012 0.00081 0.00069 1.90501 A4 1.97770 0.00039 0.00006 -0.00068 -0.00063 1.97708 A5 1.97594 0.00048 -0.00004 0.00091 0.00088 1.97682 A6 2.08223 0.00009 0.00033 0.00325 0.00350 2.08573 A7 2.02049 0.00004 0.00016 0.00278 0.00287 2.02336 A8 2.03369 -0.00004 0.00026 0.00336 0.00353 2.03722 D1 1.81628 0.00610 0.00093 0.01451 0.01546 1.83174 D2 -0.75084 0.00595 -0.00036 -0.00318 -0.00355 -0.75439 D3 -2.59420 -0.00596 0.00122 0.01355 0.01478 -2.57942 D4 1.12186 -0.00611 -0.00007 -0.00414 -0.00423 1.11763 D5 -0.40779 0.00008 0.00110 0.01572 0.01683 -0.39096 D6 -2.97491 -0.00007 -0.00019 -0.00198 -0.00218 -2.97709 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.011492 0.001800 NO RMS Displacement 0.003932 0.001200 NO Predicted change in Energy=-2.445740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054887 -0.068362 -0.086903 2 7 0 0.002495 -0.100162 1.327957 3 1 0 0.868105 0.124852 1.795440 4 1 0 -0.595429 -0.780203 1.779939 5 8 0 -0.063905 -1.319973 -0.663872 6 8 0 -1.312454 0.312123 -0.519006 7 1 0 0.747154 0.577704 -0.465197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416381 0.000000 3 H 2.105341 1.009184 0.000000 4 H 2.069784 1.012056 1.720841 0.000000 5 O 1.378225 2.336607 3.000729 2.558531 0.000000 6 O 1.383096 2.304417 3.185367 2.644324 2.060000 7 H 1.097167 2.056556 2.308719 2.947385 2.073275 6 7 6 O 0.000000 7 H 2.077357 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): 12.5392267 9.1205104 6.0743455 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 120.3283232317 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000655 -0.001518 -0.000673 Rot= 1.000000 -0.000613 -0.000395 0.000554 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.023868729 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 6 0.000097384 0.000225925 -0.000068357 2 7 0.000083875 -0.000133270 -0.000013006 3 1 0.000020896 0.000022516 0.000063080 4 1 -0.000058426 0.000025157 0.000042406 5 8 -0.027578271 0.035858417 0.003193456 6 8 0.027431645 -0.036023934 -0.003242952 7 1 0.000002897 0.000025191 0.000025375 ------------------------------------------------------------------- Cartesian Forces: Max 0.036023934 RMS 0.014002420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037016915 RMS 0.008947482 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -3.60D-06 DEPred=-2.45D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 7.4882D-01 8.5717D-02 Trust test= 1.47D+00 RLast= 2.86D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00306 0.00957 0.07549 0.12852 0.13864 Eigenvalues --- 0.15869 0.18589 0.22274 0.24903 0.33768 Eigenvalues --- 0.35449 0.45532 0.46006 0.468931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.64792569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32735 -0.32735 Iteration 1 RMS(Cart)= 0.00124837 RMS(Int)= 0.00001319 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 0.00010 -0.00011 0.00021 0.00010 2.67668 R2 2.60447 -0.00614 0.00049 -0.00000 0.00049 2.60496 R3 2.61367 -0.00618 -0.00031 -0.00013 -0.00044 2.61324 R4 2.07335 0.00001 0.00009 -0.00007 0.00002 2.07336 R5 1.90708 0.00005 -0.00003 0.00000 -0.00003 1.90705 R6 1.91251 0.00004 -0.00000 -0.00004 -0.00004 1.91247 R7 3.89284 -0.03702 0.00000 0.00000 0.00000 3.89284 A1 1.98020 0.00652 -0.00047 -0.00050 -0.00097 1.97922 A2 1.93381 0.00718 0.00021 0.00006 0.00026 1.93407 A3 1.90501 0.00045 0.00023 -0.00031 -0.00009 1.90492 A4 1.97708 0.00043 -0.00020 0.00046 0.00025 1.97733 A5 1.97682 0.00045 0.00029 0.00030 0.00059 1.97740 A6 2.08573 0.00005 0.00115 0.00070 0.00181 2.08754 A7 2.02336 0.00002 0.00094 0.00018 0.00109 2.02445 A8 2.03722 -0.00004 0.00116 0.00020 0.00133 2.03854 D1 1.83174 0.00594 0.00506 -0.00063 0.00443 1.83617 D2 -0.75439 0.00589 -0.00116 -0.00269 -0.00386 -0.75825 D3 -2.57942 -0.00589 0.00484 -0.00081 0.00404 -2.57538 D4 1.11763 -0.00595 -0.00138 -0.00287 -0.00426 1.11338 D5 -0.39096 -0.00000 0.00551 -0.00061 0.00491 -0.38605 D6 -2.97709 -0.00006 -0.00071 -0.00267 -0.00339 -2.98048 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003141 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-4.798758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054782 -0.068364 -0.087338 2 7 0 0.003640 -0.101824 1.327496 3 1 0 0.867728 0.126086 1.796351 4 1 0 -0.596160 -0.779656 1.780260 5 8 0 -0.064190 -1.320095 -0.664660 6 8 0 -1.312486 0.312066 -0.518349 7 1 0 0.747329 0.577765 -0.465401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416436 0.000000 3 H 2.106448 1.009166 0.000000 4 H 2.070495 1.012033 1.721510 0.000000 5 O 1.378484 2.336123 3.002746 2.559824 0.000000 6 O 1.382865 2.304482 3.185241 2.643593 2.060000 7 H 1.097177 2.056550 2.309553 2.947974 2.073679 6 7 6 O 0.000000 7 H 2.077555 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): 12.5386628 9.1201075 6.0747325 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 120.3262773434 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000282 -0.000641 -0.000357 Rot= 1.000000 -0.000222 -0.000208 0.000033 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.023869276 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 6 0.000068783 -0.000046248 0.000032522 2 7 0.000029868 -0.000036857 -0.000026821 3 1 -0.000006005 -0.000002123 0.000005635 4 1 -0.000005914 0.000021529 0.000009010 5 8 -0.027485178 0.035963776 0.003242972 6 8 0.027415712 -0.035913020 -0.003264871 7 1 -0.000017266 0.000012943 0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.035963776 RMS 0.013992145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036965255 RMS 0.008934985 Search for a local minimum. Step number 4 out of a maximum of 31 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= -5.47D-07 DEPred=-4.80D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.06D-02 DXMaxT set to 4.45D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00299 0.00839 0.07662 0.13011 0.13847 Eigenvalues --- 0.15760 0.18240 0.22273 0.24380 0.33657 Eigenvalues --- 0.35451 0.45735 0.46237 0.482231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.74907453D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27553 -0.29733 0.02180 Iteration 1 RMS(Cart)= 0.00028369 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67668 -0.00001 0.00004 -0.00006 -0.00002 2.67665 R2 2.60496 -0.00629 0.00010 -0.00019 -0.00008 2.60487 R3 2.61324 -0.00619 -0.00010 0.00021 0.00012 2.61335 R4 2.07336 -0.00001 -0.00000 -0.00001 -0.00001 2.07335 R5 1.90705 -0.00000 -0.00001 -0.00002 -0.00003 1.90702 R6 1.91247 -0.00001 -0.00001 -0.00002 -0.00003 1.91243 R7 3.89284 -0.03697 0.00000 0.00000 -0.00000 3.89284 A1 1.97922 0.00659 -0.00024 0.00007 -0.00017 1.97905 A2 1.93407 0.00714 0.00006 0.00014 0.00019 1.93426 A3 1.90492 0.00045 -0.00004 0.00002 -0.00002 1.90491 A4 1.97733 0.00037 0.00008 0.00004 0.00012 1.97745 A5 1.97740 0.00040 0.00014 -0.00024 -0.00010 1.97730 A6 2.08754 0.00001 0.00042 -0.00004 0.00038 2.08792 A7 2.02445 0.00001 0.00024 0.00012 0.00035 2.02480 A8 2.03854 -0.00001 0.00029 -0.00004 0.00025 2.03879 D1 1.83617 0.00588 0.00088 0.00002 0.00090 1.83707 D2 -0.75825 0.00587 -0.00099 -0.00003 -0.00102 -0.75927 D3 -2.57538 -0.00584 0.00079 0.00010 0.00090 -2.57449 D4 1.11338 -0.00586 -0.00108 0.00005 -0.00102 1.11236 D5 -0.38605 -0.00003 0.00099 -0.00010 0.00088 -0.38517 D6 -2.98048 -0.00005 -0.00089 -0.00015 -0.00103 -2.98151 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.664750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3785 -DE/DX = -0.0063 ! ! R3 R(1,6) 1.3829 -DE/DX = -0.0062 ! ! R4 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.012 -DE/DX = 0.0 ! ! R7 R(5,6) 2.06 -DE/DX = -0.037 ! ! A1 A(2,1,5) 113.4012 -DE/DX = 0.0066 ! ! A2 A(2,1,6) 110.8142 -DE/DX = 0.0071 ! ! A3 A(2,1,7) 109.1442 -DE/DX = 0.0005 ! ! A4 A(5,1,7) 113.2927 -DE/DX = 0.0004 ! ! A5 A(6,1,7) 113.2968 -DE/DX = 0.0004 ! ! A6 A(1,2,3) 119.6073 -DE/DX = 0.0 ! ! A7 A(1,2,4) 115.9924 -DE/DX = 0.0 ! ! A8 A(3,2,4) 116.7999 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 105.205 -DE/DX = 0.0059 ! ! D2 D(5,1,2,4) -43.4447 -DE/DX = 0.0059 ! ! D3 D(6,1,2,3) -147.5586 -DE/DX = -0.0058 ! ! D4 D(6,1,2,4) 63.7918 -DE/DX = -0.0059 ! ! D5 D(7,1,2,3) -22.1192 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -170.7688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01108528 RMS(Int)= 0.00692878 Iteration 2 RMS(Cart)= 0.00004185 RMS(Int)= 0.00692865 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00692865 Iteration 1 RMS(Cart)= 0.00206692 RMS(Int)= 0.00129107 Iteration 2 RMS(Cart)= 0.00038534 RMS(Int)= 0.00138561 Iteration 3 RMS(Cart)= 0.00007189 RMS(Int)= 0.00142234 Iteration 4 RMS(Cart)= 0.00001341 RMS(Int)= 0.00142977 Iteration 5 RMS(Cart)= 0.00000250 RMS(Int)= 0.00143117 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00143144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055532 -0.068930 -0.091767 2 7 0 0.001931 -0.103162 1.323075 3 1 0 0.865238 0.125427 1.793006 4 1 0 -0.598534 -0.780671 1.775404 5 8 0 -0.048528 -1.333733 -0.656475 6 8 0 -1.320514 0.329251 -0.507025 7 1 0 0.747018 0.577796 -0.467861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416422 0.000000 3 H 2.106647 1.009151 0.000000 4 H 2.070690 1.012017 1.721613 0.000000 5 O 1.385161 2.331409 2.994006 2.553903 0.000000 6 O 1.389664 2.298936 3.179496 2.638686 2.099000 7 H 1.097172 2.055799 2.308708 2.947572 2.079041 6 7 6 O 0.000000 7 H 2.082786 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): 12.1446693 9.2369252 6.0323503 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 119.9024632576 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= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002199 0.000833 0.004667 Rot= 1.000000 0.000171 -0.000277 -0.000047 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.020536083 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 6 -0.005535466 -0.003795066 -0.003837648 2 7 0.000629268 -0.000746003 -0.000347212 3 1 0.000229737 0.000415781 0.000490503 4 1 -0.000450477 -0.000053825 0.000015753 5 8 -0.025935440 0.039927062 0.005738085 6 8 0.031397065 -0.035536445 -0.001646602 7 1 -0.000334687 -0.000211503 -0.000412878 ------------------------------------------------------------------- Cartesian Forces: Max 0.039927062 RMS 0.014821016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036694438 RMS 0.009029293 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00298 0.00838 0.07747 0.13010 0.13849 Eigenvalues --- 0.15759 0.18237 0.22258 0.24383 0.33613 Eigenvalues --- 0.35450 0.45730 0.46237 0.482041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.09290670D-04 EMin= 2.98481793D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02477204 RMS(Int)= 0.00166030 Iteration 2 RMS(Cart)= 0.00121967 RMS(Int)= 0.00109124 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00109124 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67665 0.00018 0.00000 0.00634 0.00634 2.68299 R2 2.61758 -0.01120 0.00000 -0.02783 -0.02773 2.58984 R3 2.62609 -0.01048 0.00000 -0.02476 -0.02466 2.60143 R4 2.07335 -0.00023 0.00000 0.00262 0.00262 2.07597 R5 1.90702 0.00052 0.00000 -0.00052 -0.00052 1.90650 R6 1.91243 0.00031 0.00000 -0.00043 -0.00043 1.91201 R7 3.96653 -0.03669 0.00000 0.00000 -0.00000 3.96653 A1 1.96596 0.00457 0.00000 -0.01784 -0.01802 1.94793 A2 1.92020 0.00577 0.00000 0.00044 0.00033 1.92053 A3 1.90390 0.00102 0.00000 -0.00639 -0.00649 1.89741 A4 1.97663 0.00004 0.00000 0.00363 0.00348 1.98011 A5 1.97634 -0.00017 0.00000 -0.00103 -0.00105 1.97529 A6 2.08792 0.00050 0.00000 0.02882 0.02607 2.11399 A7 2.02480 -0.00030 0.00000 0.01446 0.01170 2.03650 A8 2.03879 -0.00001 0.00000 0.02230 0.01930 2.05809 D1 1.82538 0.00448 0.00000 0.08795 0.08827 1.91365 D2 -0.77097 0.00411 0.00000 -0.04281 -0.04319 -0.81416 D3 -2.56286 -0.00413 0.00000 0.10676 0.10719 -2.45567 D4 1.12398 -0.00450 0.00000 -0.02400 -0.02427 1.09971 D5 -0.38510 0.00024 0.00000 0.10138 0.10168 -0.28342 D6 -2.98144 -0.00012 0.00000 -0.02938 -0.02978 -3.01123 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.064516 0.001800 NO RMS Displacement 0.024704 0.001200 NO Predicted change in Energy=-2.047535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058849 -0.076639 -0.102598 2 7 0 0.016570 -0.132138 1.314086 3 1 0 0.848990 0.159568 1.803802 4 1 0 -0.599986 -0.787645 1.776569 5 8 0 -0.053744 -1.329639 -0.657754 6 8 0 -1.310616 0.343285 -0.492231 7 1 0 0.748714 0.569187 -0.473515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419776 0.000000 3 H 2.124695 1.008879 0.000000 4 H 2.080776 1.011791 1.731325 0.000000 5 O 1.370486 2.308052 3.015281 2.553050 0.000000 6 O 1.376616 2.291338 3.157438 2.632764 2.099000 7 H 1.098557 2.055094 2.316035 2.953449 2.069643 6 7 6 O 0.000000 7 H 2.071768 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): 12.1704231 9.3566451 6.0841194 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 120.4056730249 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.009346 -0.008347 0.000223 Rot= 0.999984 -0.003585 -0.002375 0.003584 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=33242720. 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) = -245.020744536 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 6 0.000056438 0.000667744 0.000393225 2 7 0.000165022 -0.000268124 -0.000193993 3 1 0.000077586 0.000180238 0.000133707 4 1 -0.000166911 0.000002721 0.000059412 5 8 -0.023856841 0.031115454 0.002858697 6 8 0.023681632 -0.031705028 -0.003207695 7 1 0.000043075 0.000006994 -0.000043353 ------------------------------------------------------------------- Cartesian Forces: Max 0.031705028 RMS 0.012194148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032115552 RMS 0.007792756 Search for a local minimum. Step number 2 out of a maximum of 31 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 1 2 DE= -2.08D-04 DEPred=-2.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 7.4882D-01 5.6886D-01 Trust test= 1.02D+00 RLast= 1.90D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00799 0.07844 0.12980 0.14164 Eigenvalues --- 0.15747 0.18372 0.22951 0.24646 0.33135 Eigenvalues --- 0.35529 0.45664 0.46237 0.484791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.06388169D-05 EMin= 2.94241733D-03 Quartic linear search produced a step of 0.03105. Iteration 1 RMS(Cart)= 0.00645199 RMS(Int)= 0.00014614 Iteration 2 RMS(Cart)= 0.00008522 RMS(Int)= 0.00011639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011639 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68299 0.00001 0.00020 -0.00114 -0.00094 2.68204 R2 2.58984 -0.00520 -0.00086 0.00237 0.00151 2.59135 R3 2.60143 -0.00572 -0.00077 -0.00044 -0.00121 2.60022 R4 2.07597 0.00005 0.00008 0.00005 0.00013 2.07610 R5 1.90650 0.00018 -0.00002 -0.00017 -0.00019 1.90632 R6 1.91201 0.00013 -0.00001 -0.00023 -0.00025 1.91176 R7 3.96653 -0.03212 -0.00000 0.00000 0.00000 3.96653 A1 1.94793 0.00596 -0.00056 -0.00123 -0.00179 1.94614 A2 1.92053 0.00625 0.00001 0.00174 0.00175 1.92228 A3 1.89741 0.00060 -0.00020 0.00028 0.00008 1.89748 A4 1.98011 0.00046 0.00011 -0.00044 -0.00034 1.97977 A5 1.97529 0.00052 -0.00003 0.00049 0.00046 1.97575 A6 2.11399 0.00008 0.00081 0.00450 0.00502 2.11901 A7 2.03650 -0.00002 0.00036 0.00360 0.00367 2.04017 A8 2.05809 -0.00000 0.00060 0.00413 0.00441 2.06250 D1 1.91365 0.00530 0.00274 0.02402 0.02679 1.94044 D2 -0.81416 0.00515 -0.00134 -0.00919 -0.01057 -0.82473 D3 -2.45567 -0.00512 0.00333 0.02328 0.02664 -2.42902 D4 1.09971 -0.00527 -0.00075 -0.00993 -0.01072 1.08899 D5 -0.28342 0.00007 0.00316 0.02524 0.02843 -0.25499 D6 -3.01123 -0.00008 -0.00092 -0.00797 -0.00893 -3.02016 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.017642 0.001800 NO RMS Displacement 0.006442 0.001200 NO Predicted change in Energy=-4.361601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058363 -0.077693 -0.103241 2 7 0 0.021116 -0.139565 1.312457 3 1 0 0.844604 0.168904 1.806777 4 1 0 -0.600303 -0.788254 1.777751 5 8 0 -0.056693 -1.329956 -0.662038 6 8 0 -1.309442 0.345345 -0.489449 7 1 0 0.750160 0.567198 -0.473897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419276 0.000000 3 H 2.127046 1.008781 0.000000 4 H 2.082481 1.011661 1.733421 0.000000 5 O 1.371284 2.306884 3.025552 2.557641 0.000000 6 O 1.375978 2.291808 3.153362 2.632132 2.099000 7 H 1.098627 2.054770 2.317117 2.954813 2.070169 6 7 6 O 0.000000 7 H 2.071574 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): 12.1722261 9.3542271 6.0840781 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 120.4043258158 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001686 -0.002877 -0.001123 Rot= 0.999999 -0.001112 -0.000800 0.000818 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.020751329 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 6 0.000088466 0.000207285 0.000088414 2 7 0.000064197 -0.000128788 -0.000053562 3 1 0.000006064 0.000063287 0.000016366 4 1 -0.000082229 0.000025214 0.000033854 5 8 -0.023597582 0.031394711 0.003172940 6 8 0.023501772 -0.031556979 -0.003247094 7 1 0.000019312 -0.000004730 -0.000010918 ------------------------------------------------------------------- Cartesian Forces: Max 0.031556979 RMS 0.012172093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031952331 RMS 0.007751591 Search for a local minimum. Step number 3 out of a maximum of 31 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 1 2 3 DE= -6.79D-06 DEPred=-4.36D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 9.5671D-01 1.5332D-01 Trust test= 1.56D+00 RLast= 5.11D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00182 0.00706 0.07828 0.13010 0.14053 Eigenvalues --- 0.15751 0.18450 0.22808 0.25003 0.33165 Eigenvalues --- 0.35505 0.45701 0.46219 0.486281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.21992886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69901 -0.69901 Iteration 1 RMS(Cart)= 0.00437875 RMS(Int)= 0.00011144 Iteration 2 RMS(Cart)= 0.00004210 RMS(Int)= 0.00010306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010306 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68204 -0.00000 -0.00066 0.00021 -0.00045 2.68159 R2 2.59135 -0.00561 0.00105 -0.00042 0.00064 2.59199 R3 2.60022 -0.00572 -0.00084 -0.00022 -0.00106 2.59916 R4 2.07610 0.00002 0.00009 -0.00000 0.00009 2.07619 R5 1.90632 0.00003 -0.00013 -0.00011 -0.00024 1.90608 R6 1.91176 0.00005 -0.00017 0.00000 -0.00017 1.91159 R7 3.96653 -0.03195 0.00000 0.00000 -0.00000 3.96653 A1 1.94614 0.00589 -0.00125 -0.00009 -0.00135 1.94479 A2 1.92228 0.00604 0.00122 -0.00065 0.00057 1.92285 A3 1.89748 0.00057 0.00005 -0.00006 -0.00001 1.89748 A4 1.97977 0.00046 -0.00024 0.00000 -0.00024 1.97954 A5 1.97575 0.00055 0.00032 0.00052 0.00084 1.97659 A6 2.11901 -0.00000 0.00351 0.00006 0.00330 2.12231 A7 2.04017 0.00002 0.00256 0.00018 0.00248 2.04265 A8 2.06250 0.00001 0.00308 0.00029 0.00309 2.06559 D1 1.94044 0.00516 0.01873 -0.00100 0.01776 1.95820 D2 -0.82473 0.00508 -0.00739 -0.00262 -0.01004 -0.83476 D3 -2.42902 -0.00508 0.01862 -0.00107 0.01758 -2.41144 D4 1.08899 -0.00515 -0.00749 -0.00270 -0.01021 1.07878 D5 -0.25499 0.00001 0.01987 -0.00089 0.01901 -0.23598 D6 -3.02016 -0.00006 -0.00624 -0.00251 -0.00878 -3.02894 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010780 0.001800 NO RMS Displacement 0.004373 0.001200 NO Predicted change in Energy=-1.502766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057880 -0.078463 -0.103884 2 7 0 0.024543 -0.144940 1.311197 3 1 0 0.841768 0.174609 1.808600 4 1 0 -0.601525 -0.787503 1.778559 5 8 0 -0.058033 -1.329982 -0.665170 6 8 0 -1.308865 0.346132 -0.486672 7 1 0 0.751070 0.566126 -0.474271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419037 0.000000 3 H 2.128616 1.008652 0.000000 4 H 2.083717 1.011571 1.734836 0.000000 5 O 1.371620 2.305899 3.031992 2.561538 0.000000 6 O 1.375416 2.291607 3.150066 2.629967 2.098999 7 H 1.098673 2.054594 2.317976 2.955854 2.070343 6 7 6 O 0.000000 7 H 2.071687 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): 12.1726538 9.3556293 6.0854530 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 120.4119569666 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001222 -0.001967 -0.000605 Rot= 0.999999 -0.000862 -0.000649 0.000334 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.020753141 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 6 0.000092240 -0.000092170 0.000034243 2 7 0.000007186 -0.000035305 -0.000010992 3 1 -0.000000406 0.000017377 -0.000006598 4 1 -0.000016833 0.000024953 0.000010967 5 8 -0.023419042 0.031435121 0.003338110 6 8 0.023347104 -0.031357618 -0.003362322 7 1 -0.000010250 0.000007642 -0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.031435121 RMS 0.012125289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031800002 RMS 0.007714854 Search for a local minimum. Step number 4 out of a maximum of 31 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 1 2 3 4 DE= -1.81D-06 DEPred=-1.50D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 9.5671D-01 1.0814D-01 Trust test= 1.21D+00 RLast= 3.60D-02 DXMaxT set to 5.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00141 0.00677 0.07901 0.13016 0.13904 Eigenvalues --- 0.15738 0.18059 0.22397 0.25329 0.33440 Eigenvalues --- 0.35522 0.45708 0.46253 0.492371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57229048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30648 -0.27485 -0.03163 Iteration 1 RMS(Cart)= 0.00157481 RMS(Int)= 0.00002652 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00002597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002597 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 -0.00001 -0.00017 0.00006 -0.00011 2.68149 R2 2.59199 -0.00577 0.00024 -0.00036 -0.00011 2.59188 R3 2.59916 -0.00566 -0.00036 0.00023 -0.00012 2.59904 R4 2.07619 -0.00000 0.00003 0.00000 0.00003 2.07623 R5 1.90608 0.00000 -0.00008 0.00000 -0.00008 1.90600 R6 1.91159 -0.00000 -0.00006 -0.00001 -0.00007 1.91152 R7 3.96653 -0.03180 -0.00000 0.00000 0.00000 3.96653 A1 1.94479 0.00587 -0.00047 0.00027 -0.00020 1.94458 A2 1.92285 0.00601 0.00023 -0.00007 0.00015 1.92300 A3 1.89748 0.00055 -0.00000 -0.00009 -0.00009 1.89739 A4 1.97954 0.00046 -0.00008 0.00008 -0.00000 1.97953 A5 1.97659 0.00051 0.00027 -0.00023 0.00005 1.97664 A6 2.12231 -0.00002 0.00117 -0.00012 0.00098 2.12330 A7 2.04265 0.00002 0.00088 0.00016 0.00097 2.04362 A8 2.06559 0.00000 0.00109 -0.00002 0.00100 2.06659 D1 1.95820 0.00507 0.00629 0.00002 0.00631 1.96451 D2 -0.83476 0.00505 -0.00341 -0.00004 -0.00346 -0.83823 D3 -2.41144 -0.00503 0.00623 0.00017 0.00642 -2.40502 D4 1.07878 -0.00505 -0.00347 0.00011 -0.00336 1.07542 D5 -0.23598 -0.00002 0.00673 -0.00021 0.00652 -0.22946 D6 -3.02894 -0.00005 -0.00297 -0.00028 -0.00326 -3.03220 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003892 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-1.267241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057668 -0.078907 -0.104106 2 7 0 0.025722 -0.146864 1.310791 3 1 0 0.840740 0.176668 1.809159 4 1 0 -0.601913 -0.787209 1.779011 5 8 0 -0.058493 -1.329908 -0.666406 6 8 0 -1.308659 0.346474 -0.485765 7 1 0 0.751350 0.565724 -0.474325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.418981 0.000000 3 H 2.129094 1.008612 0.000000 4 H 2.084233 1.011532 1.735286 0.000000 5 O 1.371562 2.305644 3.034273 2.563180 0.000000 6 O 1.375351 2.291630 3.148876 2.629437 2.099000 7 H 1.098691 2.054497 2.318114 2.956226 2.070305 6 7 6 O 0.000000 7 H 2.071675 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): 12.1731596 9.3555436 6.0855873 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 120.4137927860 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000452 -0.000696 -0.000245 Rot= 1.000000 -0.000323 -0.000216 0.000125 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.020753303 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 6 0.000061334 -0.000074796 0.000026053 2 7 -0.000003535 -0.000008655 -0.000014450 3 1 -0.000005881 0.000000395 -0.000012054 4 1 -0.000002593 0.000018887 0.000000499 5 8 -0.023366349 0.031377824 0.003381868 6 8 0.023327540 -0.031319925 -0.003383725 7 1 -0.000010516 0.000006270 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.031377824 RMS 0.012107777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031743969 RMS 0.007701323 Search for a local minimum. Step number 5 out of a maximum of 31 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 1 2 3 4 5 DE= -1.62D-07 DEPred=-1.27D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.27D-02 DXMaxT set to 5.69D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00127 0.00628 0.07852 0.12705 0.13796 Eigenvalues --- 0.15722 0.17543 0.22002 0.25285 0.32308 Eigenvalues --- 0.35523 0.45651 0.46259 0.497111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.30396151D-06. 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: 1.34139 -0.34139 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056845 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000401 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68149 -0.00003 -0.00004 -0.00005 -0.00009 2.68139 R2 2.59188 -0.00576 -0.00004 -0.00005 -0.00008 2.59180 R3 2.59904 -0.00569 -0.00004 0.00007 0.00003 2.59907 R4 2.07623 -0.00000 0.00001 -0.00001 -0.00000 2.07622 R5 1.90600 -0.00001 -0.00003 -0.00002 -0.00005 1.90595 R6 1.91152 -0.00001 -0.00002 -0.00002 -0.00005 1.91147 R7 3.96653 -0.03174 0.00000 0.00000 -0.00000 3.96653 A1 1.94458 0.00584 -0.00007 0.00013 0.00005 1.94464 A2 1.92300 0.00599 0.00005 -0.00008 -0.00003 1.92297 A3 1.89739 0.00054 -0.00003 -0.00002 -0.00005 1.89734 A4 1.97953 0.00047 -0.00000 0.00003 0.00003 1.97956 A5 1.97664 0.00051 0.00002 -0.00003 -0.00002 1.97662 A6 2.12330 -0.00001 0.00033 -0.00003 0.00030 2.12359 A7 2.04362 0.00001 0.00033 0.00007 0.00039 2.04401 A8 2.06659 0.00000 0.00034 0.00004 0.00037 2.06696 D1 1.96451 0.00505 0.00216 -0.00024 0.00191 1.96642 D2 -0.83823 0.00504 -0.00118 -0.00050 -0.00168 -0.83991 D3 -2.40502 -0.00503 0.00219 -0.00025 0.00195 -2.40308 D4 1.07542 -0.00503 -0.00115 -0.00050 -0.00165 1.07377 D5 -0.22946 -0.00003 0.00223 -0.00036 0.00187 -0.22759 D6 -3.03220 -0.00004 -0.00111 -0.00061 -0.00172 -3.03392 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-6.394373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3716 -DE/DX = -0.0058 ! ! R3 R(1,6) 1.3754 -DE/DX = -0.0057 ! ! R4 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0086 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0115 -DE/DX = 0.0 ! ! R7 R(5,6) 2.099 -DE/DX = -0.0317 ! ! A1 A(2,1,5) 111.4165 -DE/DX = 0.0058 ! ! A2 A(2,1,6) 110.1797 -DE/DX = 0.006 ! ! A3 A(2,1,7) 108.7125 -DE/DX = 0.0005 ! ! A4 A(5,1,7) 113.4189 -DE/DX = 0.0005 ! ! A5 A(6,1,7) 113.2529 -DE/DX = 0.0005 ! ! A6 A(1,2,3) 121.6559 -DE/DX = 0.0 ! ! A7 A(1,2,4) 117.0909 -DE/DX = 0.0 ! ! A8 A(3,2,4) 118.4069 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 112.5582 -DE/DX = 0.0051 ! ! D2 D(5,1,2,4) -48.027 -DE/DX = 0.005 ! ! D3 D(6,1,2,3) -137.7978 -DE/DX = -0.005 ! ! D4 D(6,1,2,4) 61.617 -DE/DX = -0.005 ! ! D5 D(7,1,2,3) -13.1469 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -173.7321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01105950 RMS(Int)= 0.00704187 Iteration 2 RMS(Cart)= 0.00004410 RMS(Int)= 0.00704175 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00704175 Iteration 1 RMS(Cart)= 0.00212990 RMS(Int)= 0.00135606 Iteration 2 RMS(Cart)= 0.00041033 RMS(Int)= 0.00145782 Iteration 3 RMS(Cart)= 0.00007912 RMS(Int)= 0.00149872 Iteration 4 RMS(Cart)= 0.00001526 RMS(Int)= 0.00150729 Iteration 5 RMS(Cart)= 0.00000294 RMS(Int)= 0.00150897 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00150930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058602 -0.079581 -0.108618 2 7 0 0.024147 -0.148441 1.306226 3 1 0 0.838093 0.176265 1.805532 4 1 0 -0.604503 -0.787933 1.774197 5 8 0 -0.042824 -1.343670 -0.658708 6 8 0 -1.316232 0.363737 -0.473682 7 1 0 0.751001 0.565601 -0.476588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.418933 0.000000 3 H 2.129199 1.008588 0.000000 4 H 2.084410 1.011508 1.735437 0.000000 5 O 1.378684 2.300874 3.026334 2.557999 0.000000 6 O 1.382547 2.286267 3.141828 2.624093 2.138000 7 H 1.098690 2.053436 2.316731 2.955585 2.075726 6 7 6 O 0.000000 7 H 2.077068 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): 11.7958621 9.4788576 6.0411822 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 119.9888944587 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= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002360 0.000728 0.004746 Rot= 1.000000 0.000077 -0.000331 -0.000051 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.017855570 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 6 -0.005321425 -0.003550314 -0.003483421 2 7 0.000211068 -0.000570389 -0.000721483 3 1 0.000263431 0.000338412 0.000448736 4 1 -0.000407286 -0.000124870 -0.000010335 5 8 -0.022089531 0.035650585 0.005953822 6 8 0.027729752 -0.031502520 -0.001710771 7 1 -0.000386009 -0.000240904 -0.000476548 ------------------------------------------------------------------- Cartesian Forces: Max 0.035650585 RMS 0.013117749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031814975 RMS 0.007913146 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00128 0.00628 0.07936 0.12703 0.13799 Eigenvalues --- 0.15721 0.17538 0.22002 0.25262 0.32281 Eigenvalues --- 0.35522 0.45644 0.46258 0.496931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.25410962D-04 EMin= 1.27601755D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03366731 RMS(Int)= 0.00350388 Iteration 2 RMS(Cart)= 0.00245123 RMS(Int)= 0.00248115 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00248114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00248114 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68140 -0.00026 0.00000 0.00405 0.00405 2.68545 R2 2.60534 -0.01070 0.00000 -0.02649 -0.02636 2.57897 R3 2.61264 -0.01022 0.00000 -0.02750 -0.02737 2.58526 R4 2.07622 -0.00027 0.00000 0.00260 0.00260 2.07882 R5 1.90595 0.00054 0.00000 0.00002 0.00002 1.90597 R6 1.91147 0.00033 0.00000 -0.00036 -0.00036 1.91111 R7 4.04023 -0.03181 0.00000 0.00000 -0.00000 4.04023 A1 1.93123 0.00358 0.00000 -0.01938 -0.01959 1.91165 A2 1.90911 0.00427 0.00000 -0.00137 -0.00151 1.90761 A3 1.89597 0.00131 0.00000 -0.00490 -0.00500 1.89097 A4 1.97834 0.00012 0.00000 0.00151 0.00135 1.97969 A5 1.97531 -0.00001 0.00000 -0.00047 -0.00050 1.97481 A6 2.12359 0.00039 0.00000 0.02859 0.02206 2.14565 A7 2.04401 -0.00035 0.00000 0.01187 0.00533 2.04934 A8 2.06696 0.00003 0.00000 0.02108 0.01449 2.08145 D1 1.95472 0.00364 0.00000 0.12851 0.12870 2.08342 D2 -0.85162 0.00342 0.00000 -0.08067 -0.08095 -0.93256 D3 -2.39142 -0.00343 0.00000 0.14778 0.14812 -2.24330 D4 1.08543 -0.00366 0.00000 -0.06140 -0.06153 1.02390 D5 -0.22754 0.00016 0.00000 0.14312 0.14330 -0.08424 D6 -3.03388 -0.00007 0.00000 -0.06606 -0.06635 -3.10023 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.077690 0.001800 NO RMS Displacement 0.033571 0.001200 NO Predicted change in Energy=-2.049027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059321 -0.089499 -0.118801 2 7 0 0.049821 -0.189120 1.294572 3 1 0 0.811647 0.217377 1.815770 4 1 0 -0.613094 -0.785264 1.771981 5 8 0 -0.046993 -1.339423 -0.666555 6 8 0 -1.303940 0.375747 -0.444478 7 1 0 0.752960 0.556159 -0.484131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.421077 0.000000 3 H 2.143671 1.008596 0.000000 4 H 2.089452 1.011318 1.742726 0.000000 5 O 1.364733 2.275651 3.053330 2.563985 0.000000 6 O 1.368062 2.275091 3.099921 2.595747 2.137999 7 H 1.100064 2.052713 2.325459 2.958980 2.065535 6 7 6 O 0.000000 7 H 2.065177 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): 11.8169240 9.6361731 6.1038789 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 120.5775482759 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= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.014502 -0.012795 0.002646 Rot= 0.999967 -0.005861 -0.004652 0.003292 Ang= -0.94 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=33242720. 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) = -245.018047988 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037792 0.001563710 0.000354286 2 7 0.000031020 -0.000157363 0.000150107 3 1 0.000210669 0.000201827 0.000280021 4 1 -0.000284984 -0.000186416 0.000248568 5 8 -0.020338487 0.026034064 0.002857734 6 8 0.019203661 -0.027432873 -0.003768863 7 1 0.000140329 -0.000022948 -0.000121853 ------------------------------------------------------------------- Cartesian Forces: Max 0.027432873 RMS 0.010326141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027268252 RMS 0.006659149 Search for a local minimum. Step number 2 out of a maximum of 31 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 1 2 DE= -1.92D-04 DEPred=-2.05D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 9.5671D-01 8.2913D-01 Trust test= 9.39D-01 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00616 0.08014 0.12546 0.14494 Eigenvalues --- 0.15683 0.18254 0.22243 0.26071 0.31923 Eigenvalues --- 0.35663 0.45653 0.46264 0.514821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31831454D-05 EMin= 1.76869658D-03 Quartic linear search produced a step of -0.09231. Iteration 1 RMS(Cart)= 0.00525611 RMS(Int)= 0.00017857 Iteration 2 RMS(Cart)= 0.00004828 RMS(Int)= 0.00017139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017139 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68545 0.00068 -0.00037 0.00020 -0.00017 2.68527 R2 2.57897 -0.00386 0.00243 0.00175 0.00417 2.58314 R3 2.58526 -0.00455 0.00253 0.00033 0.00285 2.58812 R4 2.07882 0.00013 -0.00024 0.00003 -0.00021 2.07861 R5 1.90597 0.00039 -0.00000 0.00050 0.00050 1.90647 R6 1.91111 0.00041 0.00003 0.00047 0.00050 1.91162 R7 4.04023 -0.02727 0.00000 0.00000 0.00000 4.04023 A1 1.91165 0.00546 0.00181 -0.00074 0.00108 1.91273 A2 1.90761 0.00532 0.00014 -0.00016 -0.00002 1.90759 A3 1.89097 0.00083 0.00046 0.00187 0.00234 1.89331 A4 1.97969 0.00056 -0.00012 -0.00106 -0.00117 1.97852 A5 1.97481 0.00075 0.00005 0.00091 0.00096 1.97576 A6 2.14565 0.00008 -0.00204 0.00271 0.00112 2.14677 A7 2.04934 0.00002 -0.00049 0.00131 0.00127 2.05061 A8 2.08145 -0.00009 -0.00134 0.00144 0.00056 2.08201 D1 2.08342 0.00482 -0.01188 0.03151 0.01962 2.10305 D2 -0.93256 0.00474 0.00747 -0.01916 -0.01167 -0.94424 D3 -2.24330 -0.00475 -0.01367 0.02985 0.01615 -2.22715 D4 1.02390 -0.00483 0.00568 -0.02083 -0.01515 1.00875 D5 -0.08424 0.00008 -0.01323 0.03207 0.01884 -0.06541 D6 -3.10023 -0.00001 0.00612 -0.01860 -0.01246 -3.11269 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.011277 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-7.783398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057317 -0.090115 -0.118485 2 7 0 0.054011 -0.194500 1.294281 3 1 0 0.808529 0.222508 1.818311 4 1 0 -0.615375 -0.782554 1.773255 5 8 0 -0.048535 -1.339712 -0.672522 6 8 0 -1.304458 0.374969 -0.441073 7 1 0 0.754225 0.555382 -0.485408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.420985 0.000000 3 H 2.144436 1.008861 0.000000 4 H 2.090354 1.011584 1.743469 0.000000 5 O 1.366941 2.278232 3.062571 2.571684 0.000000 6 O 1.369572 2.276222 3.097221 2.591899 2.138000 7 H 1.099954 2.054243 2.328277 2.960985 2.066596 6 7 6 O 0.000000 7 H 2.067048 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): 11.8121261 9.6149479 6.0966441 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 120.4936932471 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000981 -0.002203 -0.000785 Rot= 0.999999 -0.001133 -0.000858 0.000014 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.018058275 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117010 0.000590211 -0.000115918 2 7 0.000131411 -0.000080012 0.000125434 3 1 -0.000014361 0.000066848 0.000058174 4 1 -0.000051438 -0.000030947 0.000025678 5 8 -0.020367150 0.027305531 0.003580897 6 8 0.020378301 -0.027818433 -0.003720021 7 1 0.000040248 -0.000033199 0.000045755 ------------------------------------------------------------------- Cartesian Forces: Max 0.027818433 RMS 0.010638310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027730092 RMS 0.006754658 Search for a local minimum. Step number 3 out of a maximum of 31 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 1 2 3 DE= -1.03D-05 DEPred=-7.78D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.3944D+00 1.1849D-01 Trust test= 1.32D+00 RLast= 3.95D-02 DXMaxT set to 8.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00120 0.00617 0.07961 0.12606 0.15289 Eigenvalues --- 0.15729 0.18486 0.22187 0.25632 0.33030 Eigenvalues --- 0.35761 0.45789 0.46179 0.479521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.35978153D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37458 -1.37458 Iteration 1 RMS(Cart)= 0.00684890 RMS(Int)= 0.00020037 Iteration 2 RMS(Cart)= 0.00009637 RMS(Int)= 0.00017388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017388 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68527 0.00022 -0.00024 0.00023 -0.00001 2.68527 R2 2.58314 -0.00489 0.00573 -0.00410 0.00164 2.58478 R3 2.58812 -0.00545 0.00392 -0.00451 -0.00058 2.58754 R4 2.07861 -0.00001 -0.00029 0.00022 -0.00007 2.07855 R5 1.90647 0.00005 0.00069 -0.00069 0.00000 1.90647 R6 1.91162 0.00006 0.00069 -0.00063 0.00006 1.91168 R7 4.04023 -0.02773 0.00000 0.00000 -0.00000 4.04023 A1 1.91273 0.00514 0.00149 -0.00225 -0.00077 1.91196 A2 1.90759 0.00523 -0.00002 0.00041 0.00038 1.90797 A3 1.89331 0.00056 0.00322 -0.00313 0.00009 1.89340 A4 1.97852 0.00062 -0.00160 0.00127 -0.00034 1.97818 A5 1.97576 0.00066 0.00132 -0.00021 0.00111 1.97687 A6 2.14677 0.00005 0.00154 0.00041 0.00149 2.14826 A7 2.05061 -0.00003 0.00174 -0.00084 0.00044 2.05105 A8 2.08201 -0.00001 0.00077 0.00044 0.00075 2.08276 D1 2.10305 0.00452 0.02697 0.00150 0.02848 2.13153 D2 -0.94424 0.00448 -0.01605 0.00134 -0.01472 -0.95896 D3 -2.22715 -0.00446 0.02220 0.00546 0.02767 -2.19948 D4 1.00875 -0.00450 -0.02082 0.00529 -0.01553 0.99322 D5 -0.06541 0.00005 0.02589 0.00344 0.02934 -0.03607 D6 -3.11269 0.00001 -0.01713 0.00328 -0.01386 -3.12655 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.015849 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-2.100653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056042 -0.091481 -0.118913 2 7 0 0.059704 -0.202156 1.293016 3 1 0 0.802822 0.230895 1.820315 4 1 0 -0.616837 -0.780778 1.773488 5 8 0 -0.050860 -1.339898 -0.677779 6 8 0 -1.303466 0.375772 -0.435917 7 1 0 0.755758 0.553625 -0.485849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.420982 0.000000 3 H 2.145269 1.008862 0.000000 4 H 2.090647 1.011615 1.743877 0.000000 5 O 1.367809 2.278314 3.071911 2.577141 0.000000 6 O 1.369265 2.276278 3.089988 2.586607 2.138000 7 H 1.099919 2.054277 2.329112 2.961292 2.067099 6 7 6 O 0.000000 7 H 2.067494 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): 11.8109682 9.6123859 6.0961114 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 120.4822079693 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002073 -0.003039 -0.000397 Rot= 0.999998 -0.001335 -0.001117 0.000498 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.018061481 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 6 -0.000249219 0.000222458 -0.000129254 2 7 0.000072611 -0.000088954 0.000125906 3 1 -0.000019322 0.000032631 -0.000004831 4 1 0.000005196 0.000002322 -0.000002875 5 8 -0.020247062 0.027652124 0.003898578 6 8 0.020431154 -0.027794523 -0.003902545 7 1 0.000006643 -0.000026057 0.000015020 ------------------------------------------------------------------- Cartesian Forces: Max 0.027794523 RMS 0.010679619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027768057 RMS 0.006762905 Search for a local minimum. Step number 4 out of a maximum of 31 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 1 2 3 4 DE= -3.21D-06 DEPred=-2.10D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 1.3944D+00 1.6692D-01 Trust test= 1.53D+00 RLast= 5.56D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00065 0.00625 0.07870 0.12625 0.15298 Eigenvalues --- 0.15934 0.18782 0.23617 0.25856 0.31973 Eigenvalues --- 0.35782 0.45287 0.46366 0.477571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.06057822D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38063 -1.73555 0.35492 Iteration 1 RMS(Cart)= 0.00761874 RMS(Int)= 0.00023154 Iteration 2 RMS(Cart)= 0.00012279 RMS(Int)= 0.00019370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019370 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68527 0.00013 0.00005 0.00027 0.00032 2.68558 R2 2.58478 -0.00523 0.00078 -0.00001 0.00078 2.58556 R3 2.58754 -0.00550 -0.00181 0.00021 -0.00160 2.58594 R4 2.07855 -0.00002 -0.00002 0.00005 0.00004 2.07858 R5 1.90647 -0.00000 -0.00018 0.00009 -0.00008 1.90639 R6 1.91168 -0.00001 -0.00010 0.00004 -0.00006 1.91162 R7 4.04023 -0.02777 -0.00000 0.00000 -0.00000 4.04023 A1 1.91196 0.00507 -0.00145 -0.00010 -0.00155 1.91041 A2 1.90797 0.00525 0.00053 0.00072 0.00125 1.90922 A3 1.89340 0.00058 -0.00071 0.00050 -0.00021 1.89319 A4 1.97818 0.00058 -0.00005 -0.00056 -0.00062 1.97756 A5 1.97687 0.00057 0.00119 -0.00044 0.00074 1.97762 A6 2.14826 -0.00001 0.00166 -0.00054 0.00061 2.14887 A7 2.05105 0.00001 0.00016 0.00052 0.00017 2.05122 A8 2.08276 0.00001 0.00083 0.00002 0.00034 2.08310 D1 2.13153 0.00442 0.03236 0.00003 0.03238 2.16391 D2 -0.95896 0.00440 -0.01618 0.00024 -0.01595 -0.97491 D3 -2.19948 -0.00439 0.03247 0.00022 0.03269 -2.16678 D4 0.99322 -0.00441 -0.01607 0.00043 -0.01563 0.97759 D5 -0.03607 0.00004 0.03382 0.00046 0.03428 -0.00179 D6 -3.12655 0.00002 -0.01471 0.00067 -0.01405 -3.14060 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.018297 0.001800 NO RMS Displacement 0.007615 0.001200 NO Predicted change in Energy=-9.605124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055096 -0.093005 -0.119370 2 7 0 0.066021 -0.210906 1.291692 3 1 0 0.795894 0.240577 1.821938 4 1 0 -0.617744 -0.779612 1.773713 5 8 0 -0.053487 -1.339859 -0.682736 6 8 0 -1.301848 0.377426 -0.430615 7 1 0 0.757339 0.551358 -0.486262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.421150 0.000000 3 H 2.145726 1.008817 0.000000 4 H 2.090877 1.011585 1.743985 0.000000 5 O 1.368221 2.277539 3.081010 2.581938 0.000000 6 O 1.368419 2.276739 3.081111 2.581820 2.137999 7 H 1.099938 2.054285 2.329347 2.961389 2.067062 6 7 6 O 0.000000 7 H 2.067269 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): 11.8113645 9.6135266 6.0965839 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 120.4878247878 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002587 -0.003263 -0.000152 Rot= 0.999998 -0.001434 -0.001146 0.000726 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.018062823 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 6 0.000003765 0.000091409 -0.000027984 2 7 -0.000000935 -0.000052223 0.000039738 3 1 0.000028337 0.000017857 -0.000003977 4 1 -0.000008919 -0.000002839 0.000011073 5 8 -0.020150919 0.027657514 0.004066490 6 8 0.020135317 -0.027713762 -0.004100160 7 1 -0.000006647 0.000002044 0.000014821 ------------------------------------------------------------------- Cartesian Forces: Max 0.027713762 RMS 0.010640990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027694024 RMS 0.006745000 Search for a local minimum. Step number 5 out of a maximum of 31 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 1 2 3 4 5 DE= -1.34D-06 DEPred=-9.61D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.3944D+00 1.8967D-01 Trust test= 1.40D+00 RLast= 6.32D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00056 0.00622 0.07807 0.12730 0.15100 Eigenvalues --- 0.15922 0.18413 0.22672 0.25361 0.31796 Eigenvalues --- 0.35694 0.44797 0.46342 0.471761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.01893593D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.87372 0.29651 -0.17023 0.00000 Iteration 1 RMS(Cart)= 0.00018079 RMS(Int)= 0.00003966 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003966 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68558 0.00005 -0.00004 0.00011 0.00007 2.68565 R2 2.58556 -0.00527 0.00018 -0.00001 0.00017 2.58574 R3 2.58594 -0.00530 0.00010 -0.00013 -0.00002 2.58591 R4 2.07858 -0.00001 -0.00002 -0.00001 -0.00003 2.07855 R5 1.90639 0.00003 0.00001 0.00003 0.00004 1.90643 R6 1.91162 0.00001 0.00002 0.00001 0.00002 1.91164 R7 4.04023 -0.02769 -0.00000 0.00000 -0.00000 4.04023 A1 1.91041 0.00511 0.00006 -0.00022 -0.00016 1.91026 A2 1.90922 0.00522 -0.00009 0.00035 0.00026 1.90948 A3 1.89319 0.00059 0.00004 -0.00012 -0.00008 1.89311 A4 1.97756 0.00060 0.00002 0.00002 0.00004 1.97760 A5 1.97762 0.00057 0.00009 -0.00006 0.00003 1.97765 A6 2.14887 -0.00003 0.00018 -0.00023 -0.00015 2.14872 A7 2.05122 0.00002 0.00005 0.00015 0.00010 2.05131 A8 2.08310 0.00001 0.00008 0.00008 0.00006 2.08315 D1 2.16391 0.00442 0.00076 -0.00017 0.00058 2.16449 D2 -0.97491 0.00442 -0.00049 -0.00021 -0.00071 -0.97562 D3 -2.16678 -0.00443 0.00058 -0.00004 0.00055 -2.16623 D4 0.97759 -0.00443 -0.00067 -0.00008 -0.00074 0.97684 D5 -0.00179 0.00001 0.00067 0.00003 0.00070 -0.00109 D6 -3.14060 0.00001 -0.00059 -0.00001 -0.00060 -3.14120 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.761437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3682 -DE/DX = -0.0053 ! ! R3 R(1,6) 1.3684 -DE/DX = -0.0053 ! ! R4 R(1,7) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0088 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0116 -DE/DX = 0.0 ! ! R7 R(5,6) 2.138 -DE/DX = -0.0277 ! ! A1 A(2,1,5) 109.4586 -DE/DX = 0.0051 ! ! A2 A(2,1,6) 109.3903 -DE/DX = 0.0052 ! ! A3 A(2,1,7) 108.472 -DE/DX = 0.0006 ! ! A4 A(5,1,7) 113.306 -DE/DX = 0.0006 ! ! A5 A(6,1,7) 113.309 -DE/DX = 0.0006 ! ! A6 A(1,2,3) 123.1212 -DE/DX = 0.0 ! ! A7 A(1,2,4) 117.5261 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.3526 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 123.9826 -DE/DX = 0.0044 ! ! D2 D(5,1,2,4) -55.8581 -DE/DX = 0.0044 ! ! D3 D(6,1,2,3) -124.1476 -DE/DX = -0.0044 ! ! D4 D(6,1,2,4) 56.0117 -DE/DX = -0.0044 ! ! D5 D(7,1,2,3) -0.1025 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -179.9432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01101926 RMS(Int)= 0.00715764 Iteration 2 RMS(Cart)= 0.00004745 RMS(Int)= 0.00715752 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00715752 Iteration 1 RMS(Cart)= 0.00219190 RMS(Int)= 0.00142453 Iteration 2 RMS(Cart)= 0.00043641 RMS(Int)= 0.00153406 Iteration 3 RMS(Cart)= 0.00008699 RMS(Int)= 0.00157962 Iteration 4 RMS(Cart)= 0.00001734 RMS(Int)= 0.00158951 Iteration 5 RMS(Cart)= 0.00000346 RMS(Int)= 0.00159152 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00159192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056517 -0.093336 -0.123854 2 7 0 0.064117 -0.212023 1.287220 3 1 0 0.793604 0.239618 1.817905 4 1 0 -0.620163 -0.780456 1.768859 5 8 0 -0.037812 -1.353881 -0.675127 6 8 0 -1.308927 0.394738 -0.418370 7 1 0 0.756777 0.551318 -0.488274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.421185 0.000000 3 H 2.145692 1.008840 0.000000 4 H 2.090978 1.011598 1.744045 0.000000 5 O 1.375945 2.272671 3.073386 2.577017 0.000000 6 O 1.376040 2.272101 3.073374 2.576713 2.177000 7 H 1.099923 2.053010 2.327441 2.960446 2.072696 6 7 6 O 0.000000 7 H 2.072809 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): 11.4502442 9.7421479 6.0492800 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 120.0544939074 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= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002344 0.000856 0.004816 Rot= 1.000000 0.000156 -0.000263 -0.000032 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.015495014 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 6 -0.004977852 -0.003134904 -0.003049745 2 7 -0.000426340 -0.000191600 -0.001020020 3 1 0.000357639 0.000203477 0.000394136 4 1 -0.000316349 -0.000222328 -0.000041661 5 8 -0.019166384 0.032166450 0.006598337 6 8 0.024991543 -0.028566640 -0.002349703 7 1 -0.000462258 -0.000254455 -0.000531345 ------------------------------------------------------------------- Cartesian Forces: Max 0.032166450 RMS 0.011827980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028156578 RMS 0.007083070 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00056 0.00622 0.07886 0.12728 0.15105 Eigenvalues --- 0.15924 0.18409 0.22676 0.25303 0.31782 Eigenvalues --- 0.35691 0.44758 0.46339 0.471701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.62641212D-04 EMin= 5.62825747D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01012546 RMS(Int)= 0.00008749 Iteration 2 RMS(Cart)= 0.00005928 RMS(Int)= 0.00005172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005172 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68565 -0.00068 0.00000 0.00487 0.00487 2.69052 R2 2.60016 -0.01010 0.00000 -0.01935 -0.01926 2.58090 R3 2.60034 -0.01010 0.00000 -0.01934 -0.01924 2.58109 R4 2.07855 -0.00031 0.00000 0.00151 0.00151 2.08006 R5 1.90643 0.00056 0.00000 0.00227 0.00227 1.90870 R6 1.91164 0.00032 0.00000 0.00156 0.00156 1.91320 R7 4.11393 -0.02816 0.00000 0.00000 0.00000 4.11393 A1 1.89667 0.00286 0.00000 -0.01218 -0.01228 1.88439 A2 1.89588 0.00293 0.00000 -0.00774 -0.00783 1.88805 A3 1.89140 0.00159 0.00000 0.00090 0.00087 1.89227 A4 1.97593 0.00019 0.00000 0.00013 0.00009 1.97602 A5 1.97597 0.00017 0.00000 -0.00106 -0.00109 1.97489 A6 2.14872 0.00029 0.00000 0.00680 0.00673 2.15545 A7 2.05131 -0.00036 0.00000 -0.00695 -0.00702 2.04430 A8 2.08315 0.00007 0.00000 0.00018 0.00012 2.08327 D1 2.15277 0.00300 0.00000 0.00328 0.00322 2.15599 D2 -0.98734 0.00300 0.00000 -0.01779 -0.01785 -1.00519 D3 -2.15452 -0.00301 0.00000 0.01566 0.01572 -2.13879 D4 0.98856 -0.00301 0.00000 -0.00541 -0.00534 0.98322 D5 -0.00109 0.00001 0.00000 0.01012 0.01012 0.00902 D6 -3.14120 0.00000 0.00000 -0.01094 -0.01095 3.13104 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.023070 0.001800 NO RMS Displacement 0.010152 0.001200 NO Predicted change in Energy=-1.286408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059101 -0.094753 -0.129545 2 7 0 0.066369 -0.216180 1.283470 3 1 0 0.790874 0.239278 1.819969 4 1 0 -0.625727 -0.779471 1.761702 5 8 0 -0.031606 -1.351092 -0.664463 6 8 0 -1.302914 0.397160 -0.406162 7 1 0 0.753184 0.551035 -0.496612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423762 0.000000 3 H 2.152821 1.010040 0.000000 4 H 2.089669 1.012423 1.745853 0.000000 5 O 1.365753 2.256561 3.062377 2.562422 0.000000 6 O 1.365857 2.259641 3.060153 2.557865 2.177000 7 H 1.100722 2.056460 2.337769 2.961693 2.064499 6 7 6 O 0.000000 7 H 2.063830 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): 11.4557809 9.8799249 6.1005622 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 120.4981490201 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.004841 0.000393 0.006020 Rot= 1.000000 -0.000249 -0.000619 -0.000046 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242720. 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 6 forward-backward iterations SCF Done: E(RB3LYP) = -245.015623148 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000283 0.000160433 0.000148355 2 7 -0.000003613 0.000282290 -0.000008118 3 1 -0.000021103 -0.000029395 0.000055451 4 1 0.000029663 -0.000071665 -0.000061707 5 8 -0.018534726 0.025198701 0.003549296 6 8 0.018474817 -0.025477742 -0.003700631 7 1 0.000054679 -0.000062621 0.000017354 ------------------------------------------------------------------- Cartesian Forces: Max 0.025477742 RMS 0.009747737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025224662 RMS 0.006168035 Search for a local minimum. Step number 2 out of a maximum of 31 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= -1.28D-04 DEPred=-1.29D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 1.3944D+00 1.3112D-01 Trust test= 9.96D-01 RLast= 4.37D-02 DXMaxT set to 8.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00624 0.07934 0.12536 0.15117 Eigenvalues --- 0.15924 0.18373 0.23191 0.25398 0.31363 Eigenvalues --- 0.35716 0.44769 0.46336 0.471831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.77961691D-07 EMin= 5.76775571D-04 Quartic linear search produced a step of -0.02245. Iteration 1 RMS(Cart)= 0.00097995 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 -0.00003 -0.00011 -0.00016 -0.00027 2.69025 R2 2.58090 -0.00484 0.00043 0.00026 0.00069 2.58159 R3 2.58109 -0.00515 0.00043 -0.00031 0.00012 2.58122 R4 2.08006 -0.00000 -0.00003 -0.00003 -0.00006 2.08000 R5 1.90870 0.00000 -0.00005 0.00001 -0.00004 1.90866 R6 1.91320 -0.00001 -0.00003 -0.00002 -0.00006 1.91315 R7 4.11393 -0.02522 -0.00000 0.00000 0.00000 4.11393 A1 1.88439 0.00491 0.00028 0.00053 0.00081 1.88520 A2 1.88805 0.00454 0.00018 -0.00061 -0.00043 1.88762 A3 1.89227 0.00062 -0.00002 -0.00000 -0.00002 1.89225 A4 1.97602 0.00060 -0.00000 -0.00033 -0.00033 1.97569 A5 1.97489 0.00076 0.00002 0.00038 0.00041 1.97529 A6 2.15545 0.00012 -0.00015 0.00073 0.00058 2.15603 A7 2.04430 -0.00011 0.00016 -0.00070 -0.00055 2.04375 A8 2.08327 -0.00001 -0.00000 -0.00001 -0.00001 2.08326 D1 2.15599 0.00408 -0.00007 0.00140 0.00133 2.15732 D2 -1.00519 0.00413 0.00040 0.00245 0.00285 -1.00234 D3 -2.13879 -0.00408 -0.00035 0.00139 0.00104 -2.13776 D4 0.98322 -0.00403 0.00012 0.00244 0.00255 0.98577 D5 0.00902 -0.00001 -0.00023 0.00149 0.00126 0.01028 D6 3.13104 0.00004 0.00025 0.00253 0.00277 3.13381 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-5.533575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058987 -0.094785 -0.129416 2 7 0 0.066303 -0.215623 1.283523 3 1 0 0.790162 0.240276 1.820475 4 1 0 -0.624928 -0.780420 1.761167 5 8 0 -0.032348 -1.351300 -0.664902 6 8 0 -1.302788 0.397465 -0.405799 7 1 0 0.753666 0.550365 -0.496688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423620 0.000000 3 H 2.152996 1.010017 0.000000 4 H 2.089183 1.012393 1.745801 0.000000 5 O 1.366120 2.257400 3.063778 2.561809 0.000000 6 O 1.365921 2.259224 3.059648 2.557860 2.177000 7 H 1.100688 2.056297 2.338104 2.961321 2.064569 6 7 6 O 0.000000 7 H 2.064133 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): 11.4556879 9.8780029 6.0998258 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 120.4916449092 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.000114 0.000069 -0.000079 Rot= 1.000000 0.000018 -0.000074 0.000134 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.015623870 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014848 0.000027388 0.000013987 2 7 -0.000044635 0.000164677 0.000013556 3 1 0.000004995 -0.000022392 0.000023364 4 1 0.000007344 -0.000052430 -0.000012759 5 8 -0.018529961 0.025429613 0.003695547 6 8 0.018522188 -0.025515415 -0.003726461 7 1 0.000025220 -0.000031442 -0.000007235 ------------------------------------------------------------------- Cartesian Forces: Max 0.025515415 RMS 0.009787534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025281445 RMS 0.006180945 Search for a local minimum. Step number 3 out of a maximum of 31 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= -7.22D-07 DEPred=-5.53D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.39D-03 DXMaxT set to 8.29D-01 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00582 0.07765 0.11160 0.14875 Eigenvalues --- 0.15335 0.17269 0.18812 0.28151 0.30019 Eigenvalues --- 0.35747 0.44518 0.46463 0.469961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.53756603D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31509 -1.31509 Iteration 1 RMS(Cart)= 0.00719370 RMS(Int)= 0.00017686 Iteration 2 RMS(Cart)= 0.00011852 RMS(Int)= 0.00013065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013065 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69025 0.00001 -0.00035 0.00022 -0.00013 2.69012 R2 2.58159 -0.00505 0.00091 -0.00179 -0.00087 2.58072 R3 2.58122 -0.00516 0.00016 0.00060 0.00076 2.58198 R4 2.08000 0.00000 -0.00008 0.00009 0.00000 2.08000 R5 1.90866 0.00001 -0.00006 0.00003 -0.00003 1.90863 R6 1.91315 0.00002 -0.00007 0.00010 0.00003 1.91317 R7 4.11393 -0.02528 0.00000 0.00000 -0.00000 4.11393 A1 1.88520 0.00479 0.00106 0.00055 0.00161 1.88681 A2 1.88762 0.00456 -0.00057 -0.00126 -0.00183 1.88579 A3 1.89225 0.00067 -0.00003 0.00024 0.00021 1.89246 A4 1.97569 0.00062 -0.00044 0.00073 0.00029 1.97597 A5 1.97529 0.00071 0.00054 -0.00089 -0.00035 1.97494 A6 2.15603 0.00005 0.00077 -0.00020 0.00022 2.15626 A7 2.04375 -0.00004 -0.00072 0.00064 -0.00042 2.04334 A8 2.08326 -0.00001 -0.00002 0.00028 -0.00008 2.08317 D1 2.15732 0.00405 0.00175 -0.03230 -0.03055 2.12677 D2 -1.00234 0.00409 0.00375 0.01502 0.01876 -0.98358 D3 -2.13776 -0.00407 0.00136 -0.03196 -0.03059 -2.16835 D4 0.98577 -0.00403 0.00336 0.01536 0.01872 1.00449 D5 0.01028 -0.00002 0.00166 -0.03367 -0.03201 -0.02173 D6 3.13381 0.00002 0.00365 0.01366 0.01730 -3.13207 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.017081 0.001800 NO RMS Displacement 0.007194 0.001200 NO Predicted change in Energy=-1.438929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059990 -0.093307 -0.129168 2 7 0 0.059881 -0.206584 1.284795 3 1 0 0.796096 0.231917 1.819407 4 1 0 -0.623032 -0.783104 1.760423 5 8 0 -0.030446 -1.351332 -0.659751 6 8 0 -1.304018 0.396604 -0.410631 7 1 0 0.752589 0.551784 -0.496715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423549 0.000000 3 H 2.153044 1.010002 0.000000 4 H 2.088873 1.012408 1.745758 0.000000 5 O 1.365657 2.258288 3.055499 2.555638 0.000000 6 O 1.366323 2.257991 3.067681 2.562992 2.177000 7 H 1.100689 2.056390 2.338510 2.961238 2.064359 6 7 6 O 0.000000 7 H 2.064248 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): 11.4555858 9.8797042 6.1005016 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 120.4962274843 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.002523 0.003379 0.000231 Rot= 0.999998 0.001461 0.001096 -0.000509 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.015623244 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032541 0.000139509 -0.000011271 2 7 0.000108719 -0.000109303 0.000021424 3 1 -0.000021596 0.000055264 0.000030824 4 1 -0.000026847 0.000013569 0.000007745 5 8 -0.018567791 0.025392828 0.003605060 6 8 0.018516308 -0.025470473 -0.003662474 7 1 0.000023749 -0.000021394 0.000008692 ------------------------------------------------------------------- Cartesian Forces: Max 0.025470473 RMS 0.009777571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025267412 RMS 0.006177515 Search for a local minimum. Step number 4 out of a maximum of 31 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 4 DE= 6.26D-07 DEPred=-1.44D-06 R=-4.35D-01 Trust test=-4.35D-01 RLast= 6.25D-02 DXMaxT set to 4.15D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00155 0.00520 0.07471 0.10056 0.14898 Eigenvalues --- 0.15206 0.16967 0.19203 0.25858 0.29751 Eigenvalues --- 0.35704 0.44939 0.46376 0.471161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.44415746D-06. EnCoef did 20 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47108 0.27825 0.25068 Iteration 1 RMS(Cart)= 0.00509965 RMS(Int)= 0.00005766 Iteration 2 RMS(Cart)= 0.00005195 RMS(Int)= 0.00001946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001946 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69012 0.00007 0.00014 -0.00007 0.00007 2.69019 R2 2.58072 -0.00506 0.00029 0.00058 0.00088 2.58160 R3 2.58198 -0.00510 -0.00043 -0.00008 -0.00050 2.58147 R4 2.08000 0.00000 0.00001 -0.00004 -0.00003 2.07997 R5 1.90863 0.00002 0.00003 -0.00000 0.00002 1.90865 R6 1.91317 0.00001 -0.00000 0.00001 0.00001 1.91319 R7 4.11393 -0.02527 0.00000 0.00000 -0.00000 4.11393 A1 1.88681 0.00465 -0.00105 0.00059 -0.00046 1.88634 A2 1.88579 0.00473 0.00108 -0.00051 0.00056 1.88636 A3 1.89246 0.00064 -0.00011 0.00006 -0.00005 1.89241 A4 1.97597 0.00066 -0.00007 -0.00046 -0.00053 1.97544 A5 1.97494 0.00067 0.00008 0.00059 0.00068 1.97562 A6 2.15626 0.00002 -0.00027 0.00071 0.00050 2.15676 A7 2.04334 -0.00001 0.00036 -0.00057 -0.00016 2.04317 A8 2.08317 -0.00001 0.00005 -0.00002 0.00008 2.08325 D1 2.12677 0.00409 0.01583 0.00572 0.02154 2.14831 D2 -0.98358 0.00404 -0.01064 0.00112 -0.00952 -0.99309 D3 -2.16835 -0.00404 0.01592 0.00544 0.02137 -2.14698 D4 1.00449 -0.00409 -0.01054 0.00084 -0.00969 0.99480 D5 -0.02173 0.00005 0.01661 0.00589 0.02250 0.00078 D6 -3.13207 0.00000 -0.00985 0.00129 -0.00856 -3.14063 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012364 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-1.346129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059216 -0.094316 -0.129351 2 7 0 0.064006 -0.212044 1.283996 3 1 0 0.791428 0.238460 1.820685 4 1 0 -0.623528 -0.782394 1.760422 5 8 0 -0.032367 -1.351426 -0.663434 6 8 0 -1.303043 0.397554 -0.406964 7 1 0 0.753798 0.550145 -0.496994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423585 0.000000 3 H 2.153364 1.010015 0.000000 4 H 2.088813 1.012415 1.745816 0.000000 5 O 1.366122 2.258310 3.062225 2.558973 0.000000 6 O 1.366056 2.258269 3.061787 2.559605 2.176999 7 H 1.100674 2.056374 2.338846 2.961184 2.064396 6 7 6 O 0.000000 7 H 2.064457 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): 11.4554356 9.8780033 6.0999115 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 120.4905490209 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001580 -0.002111 -0.000168 Rot= 0.999999 -0.000952 -0.000794 0.000472 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.015624541 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022810 -0.000020288 -0.000030102 2 7 -0.000018418 -0.000024351 0.000018128 3 1 0.000009099 0.000000261 -0.000011030 4 1 -0.000004424 0.000010077 0.000013912 5 8 -0.018523982 0.025520520 0.003752775 6 8 0.018522470 -0.025497848 -0.003742181 7 1 -0.000007555 0.000011628 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.025520520 RMS 0.009797347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025289594 RMS 0.006182726 Search for a local minimum. Step number 5 out of a maximum of 31 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 4 5 DE= -1.30D-06 DEPred=-1.35D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 6.9721D-01 1.2324D-01 Trust test= 9.63D-01 RLast= 4.11D-02 DXMaxT set to 4.15D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00159 0.00586 0.07703 0.10311 0.14965 Eigenvalues --- 0.15207 0.16997 0.19063 0.26433 0.29844 Eigenvalues --- 0.35717 0.44740 0.46383 0.469991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.45622563D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.63303 0.14170 0.22527 0.00000 Iteration 1 RMS(Cart)= 0.00040073 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001163 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69019 0.00002 0.00000 0.00005 0.00006 2.69024 R2 2.58160 -0.00516 -0.00013 0.00006 -0.00006 2.58154 R3 2.58147 -0.00513 0.00001 0.00000 0.00002 2.58149 R4 2.07997 0.00000 0.00001 -0.00000 0.00001 2.07998 R5 1.90865 0.00000 -0.00000 0.00001 0.00001 1.90866 R6 1.91319 0.00000 -0.00001 0.00002 0.00001 1.91319 R7 4.11393 -0.02529 0.00000 0.00000 -0.00000 4.11393 A1 1.88634 0.00466 -0.00019 0.00011 -0.00008 1.88626 A2 1.88636 0.00466 0.00021 -0.00010 0.00010 1.88646 A3 1.89241 0.00066 -0.00003 0.00001 -0.00002 1.89239 A4 1.97544 0.00067 0.00013 -0.00005 0.00008 1.97553 A5 1.97562 0.00065 -0.00017 0.00007 -0.00010 1.97551 A6 2.15676 -0.00002 -0.00023 0.00001 -0.00019 2.15657 A7 2.04317 0.00002 0.00015 -0.00000 0.00018 2.04336 A8 2.08325 0.00000 -0.00001 -0.00001 0.00001 2.08326 D1 2.14831 0.00404 -0.00102 0.00001 -0.00101 2.14730 D2 -0.99309 0.00404 -0.00073 0.00000 -0.00073 -0.99383 D3 -2.14698 -0.00405 -0.00095 -0.00003 -0.00098 -2.14796 D4 0.99480 -0.00405 -0.00066 -0.00004 -0.00070 0.99410 D5 0.00078 -0.00001 -0.00105 -0.00001 -0.00106 -0.00028 D6 -3.14063 -0.00001 -0.00076 -0.00002 -0.00078 -3.14140 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.202958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4236 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3661 -DE/DX = -0.0052 ! ! R3 R(1,6) 1.3661 -DE/DX = -0.0051 ! ! R4 R(1,7) 1.1007 -DE/DX = 0.0 ! ! R5 R(2,3) 1.01 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0124 -DE/DX = 0.0 ! ! R7 R(5,6) 2.177 -DE/DX = -0.0253 ! ! A1 A(2,1,5) 108.0795 -DE/DX = 0.0047 ! ! A2 A(2,1,6) 108.0803 -DE/DX = 0.0047 ! ! A3 A(2,1,7) 108.4272 -DE/DX = 0.0007 ! ! A4 A(5,1,7) 113.1845 -DE/DX = 0.0007 ! ! A5 A(6,1,7) 113.1946 -DE/DX = 0.0007 ! ! A6 A(1,2,3) 123.573 -DE/DX = 0.0 ! ! A7 A(1,2,4) 117.0653 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.3617 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 123.0891 -DE/DX = 0.004 ! ! D2 D(5,1,2,4) -56.9001 -DE/DX = 0.004 ! ! D3 D(6,1,2,3) -123.0129 -DE/DX = -0.004 ! ! D4 D(6,1,2,4) 56.9979 -DE/DX = -0.004 ! ! D5 D(7,1,2,3) 0.0445 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -179.9446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01097022 RMS(Int)= 0.00726817 Iteration 2 RMS(Cart)= 0.00005200 RMS(Int)= 0.00726806 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00726806 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00726806 Iteration 1 RMS(Cart)= 0.00224935 RMS(Int)= 0.00149203 Iteration 2 RMS(Cart)= 0.00046190 RMS(Int)= 0.00160935 Iteration 3 RMS(Cart)= 0.00009498 RMS(Int)= 0.00165975 Iteration 4 RMS(Cart)= 0.00001954 RMS(Int)= 0.00167107 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00167344 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00167393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060830 -0.094779 -0.133889 2 7 0 0.061829 -0.212924 1.279503 3 1 0 0.789527 0.236926 1.816375 4 1 0 -0.626116 -0.782969 1.755708 5 8 0 -0.016234 -1.365277 -0.655624 6 8 0 -1.310051 0.414797 -0.394803 7 1 0 0.752955 0.550205 -0.498912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423615 0.000000 3 H 2.153292 1.010020 0.000000 4 H 2.088954 1.012418 1.745827 0.000000 5 O 1.374176 2.253603 3.054027 2.554517 0.000000 6 O 1.374153 2.253751 3.054370 2.554821 2.215999 7 H 1.100679 2.054941 2.336671 2.960152 2.070093 6 7 6 O 0.000000 7 H 2.070065 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): 11.1105646 10.0134590 6.0503347 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 120.0548906239 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= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002338 0.001015 0.004884 Rot= 1.000000 0.000181 -0.000205 -0.000105 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.013244244 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 6 -0.004447785 -0.002872952 -0.002542336 2 7 -0.000661368 -0.000277533 -0.001365209 3 1 0.000341955 0.000195254 0.000370645 4 1 -0.000294545 -0.000204677 -0.000054672 5 8 -0.017933778 0.030244227 0.006267887 6 8 0.023515320 -0.026791803 -0.002088393 7 1 -0.000519799 -0.000292517 -0.000587922 ------------------------------------------------------------------- Cartesian Forces: Max 0.030244227 RMS 0.011102887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026100650 RMS 0.006624743 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00159 0.00586 0.07755 0.10328 0.14995 Eigenvalues --- 0.15209 0.17012 0.19054 0.26353 0.29823 Eigenvalues --- 0.35712 0.44696 0.46381 0.469941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60335923D-04 EMin= 1.58717142D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01129554 RMS(Int)= 0.00008120 Iteration 2 RMS(Cart)= 0.00005118 RMS(Int)= 0.00005133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005133 Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69024 -0.00107 0.00000 0.00351 0.00351 2.69375 R2 2.59682 -0.00988 0.00000 -0.01826 -0.01815 2.57867 R3 2.59677 -0.00987 0.00000 -0.01870 -0.01859 2.57819 R4 2.07998 -0.00036 0.00000 0.00111 0.00111 2.08109 R5 1.90866 0.00053 0.00000 0.00210 0.00210 1.91076 R6 1.91319 0.00029 0.00000 0.00136 0.00136 1.91455 R7 4.18763 -0.02610 0.00000 0.00000 0.00000 4.18763 A1 1.87279 0.00223 0.00000 -0.01168 -0.01178 1.86100 A2 1.87299 0.00222 0.00000 -0.01158 -0.01167 1.86131 A3 1.89039 0.00185 0.00000 0.00254 0.00251 1.89290 A4 1.97346 0.00029 0.00000 -0.00050 -0.00052 1.97294 A5 1.97345 0.00029 0.00000 0.00029 0.00027 1.97372 A6 2.15657 0.00027 0.00000 0.00875 0.00875 2.16532 A7 2.04336 -0.00035 0.00000 -0.00899 -0.00899 2.03436 A8 2.08326 0.00007 0.00000 0.00024 0.00024 2.08351 D1 2.13553 0.00274 0.00000 -0.00163 -0.00171 2.13383 D2 -1.00559 0.00274 0.00000 -0.00255 -0.00263 -1.00822 D3 -2.13620 -0.00274 0.00000 0.00938 0.00946 -2.12674 D4 1.00586 -0.00274 0.00000 0.00846 0.00854 1.01440 D5 -0.00028 -0.00000 0.00000 0.00438 0.00438 0.00410 D6 -3.14140 -0.00000 0.00000 0.00346 0.00346 -3.13794 Item Value Threshold Converged? Maximum Force 0.004429 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.025448 0.001800 NO RMS Displacement 0.011322 0.001200 NO Predicted change in Energy=-1.272353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063014 -0.095452 -0.139499 2 7 0 0.061615 -0.212702 1.275666 3 1 0 0.785855 0.236751 1.819596 4 1 0 -0.628979 -0.786279 1.745276 5 8 0 -0.011261 -1.362924 -0.642386 6 8 0 -1.303598 0.418191 -0.381337 7 1 0 0.750463 0.548394 -0.508958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425473 0.000000 3 H 2.160784 1.011133 0.000000 4 H 2.085649 1.013135 1.747532 0.000000 5 O 1.364573 2.237688 3.042320 2.532790 0.000000 6 O 1.364318 2.237743 3.040204 2.535417 2.215999 7 H 1.101264 2.058801 2.349583 2.960706 2.061835 6 7 6 O 0.000000 7 H 2.062137 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): 11.1135168 10.1715120 6.1067834 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 120.5243973974 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.004075 0.001873 0.006963 Rot= 1.000000 0.000362 -0.000570 0.000230 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.013369195 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360587 0.000041917 0.000355438 2 7 -0.000073827 -0.000035730 -0.000154564 3 1 0.000097318 0.000022570 0.000050565 4 1 -0.000065790 0.000011640 0.000038430 5 8 -0.017191166 0.023491742 0.003350890 6 8 0.016908274 -0.023591000 -0.003563653 7 1 -0.000035395 0.000058862 -0.000077107 ------------------------------------------------------------------- Cartesian Forces: Max 0.023591000 RMS 0.009034508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023233236 RMS 0.005704876 Search for a local minimum. Step number 2 out of a maximum of 31 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= -1.25D-04 DEPred=-1.27D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 6.9721D-01 1.0971D-01 Trust test= 9.82D-01 RLast= 3.66D-02 DXMaxT set to 4.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00588 0.07791 0.10329 0.15133 Eigenvalues --- 0.15282 0.16976 0.19190 0.26352 0.29890 Eigenvalues --- 0.35763 0.44429 0.46375 0.470991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.91226713D-07 EMin= 1.58775186D-03 Quartic linear search produced a step of -0.03482. Iteration 1 RMS(Cart)= 0.00104616 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69375 -0.00007 -0.00012 -0.00028 -0.00040 2.69335 R2 2.57867 -0.00484 0.00063 0.00018 0.00081 2.57948 R3 2.57819 -0.00476 0.00065 0.00005 0.00069 2.57888 R4 2.08109 0.00003 -0.00004 0.00001 -0.00002 2.08106 R5 1.91076 0.00011 -0.00007 0.00028 0.00020 1.91097 R6 1.91455 0.00006 -0.00005 0.00011 0.00006 1.91461 R7 4.18763 -0.02323 -0.00000 0.00000 0.00000 4.18763 A1 1.86100 0.00436 0.00041 0.00003 0.00045 1.86145 A2 1.86131 0.00433 0.00041 0.00000 0.00041 1.86172 A3 1.89290 0.00082 -0.00009 0.00094 0.00085 1.89376 A4 1.97294 0.00072 0.00002 -0.00026 -0.00024 1.97270 A5 1.97372 0.00068 -0.00001 -0.00054 -0.00055 1.97317 A6 2.16532 -0.00001 -0.00030 0.00014 -0.00017 2.16515 A7 2.03436 0.00001 0.00031 -0.00016 0.00015 2.03452 A8 2.08351 -0.00000 -0.00001 0.00002 0.00001 2.08352 D1 2.13383 0.00381 0.00006 -0.00043 -0.00037 2.13346 D2 -1.00822 0.00379 0.00009 -0.00301 -0.00292 -1.01114 D3 -2.12674 -0.00382 -0.00033 -0.00056 -0.00089 -2.12762 D4 1.01440 -0.00383 -0.00030 -0.00314 -0.00344 1.01096 D5 0.00410 -0.00004 -0.00015 -0.00067 -0.00082 0.00328 D6 -3.13794 -0.00005 -0.00012 -0.00326 -0.00338 -3.14132 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.002579 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-5.733738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062708 -0.095483 -0.139116 2 7 0 0.061966 -0.213184 1.275794 3 1 0 0.786463 0.236079 1.819737 4 1 0 -0.630012 -0.784914 1.745691 5 8 0 -0.010787 -1.362946 -0.643168 6 8 0 -1.303878 0.417515 -0.381385 7 1 0 0.750036 0.548911 -0.509194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425260 0.000000 3 H 2.160585 1.011241 0.000000 4 H 2.085581 1.013169 1.747659 0.000000 5 O 1.365001 2.238228 3.042761 2.534603 0.000000 6 O 1.364685 2.238203 3.040951 2.534637 2.216000 7 H 1.101251 2.059227 2.350130 2.961103 2.062038 6 7 6 O 0.000000 7 H 2.062077 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): 11.1132346 10.1663204 6.1049955 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 120.5078233887 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.000092 -0.000230 -0.000065 Rot= 1.000000 -0.000119 -0.000013 -0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.013369758 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135320 -0.000062920 0.000079837 2 7 -0.000009783 0.000027722 -0.000071824 3 1 0.000004842 -0.000017317 -0.000010890 4 1 -0.000011188 0.000004974 0.000008128 5 8 -0.017246192 0.023733733 0.003490466 6 8 0.017134540 -0.023704860 -0.003507488 7 1 -0.000007539 0.000018668 0.000011771 ------------------------------------------------------------------- Cartesian Forces: Max 0.023733733 RMS 0.009104567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023329477 RMS 0.005727092 Search for a local minimum. Step number 3 out of a maximum of 31 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= -5.63D-07 DEPred=-5.73D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 6.02D-03 DXMaxT set to 4.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00160 0.00646 0.07524 0.10484 0.14897 Eigenvalues --- 0.15289 0.16977 0.19027 0.25469 0.29037 Eigenvalues --- 0.35619 0.44321 0.46342 0.489591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.16234445D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06818 -0.06818 Iteration 1 RMS(Cart)= 0.00119516 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69335 -0.00008 -0.00003 -0.00025 -0.00028 2.69307 R2 2.57948 -0.00504 0.00006 -0.00013 -0.00007 2.57941 R3 2.57888 -0.00493 0.00005 0.00050 0.00055 2.57943 R4 2.08106 0.00000 -0.00000 -0.00002 -0.00002 2.08104 R5 1.91097 -0.00001 0.00001 -0.00003 -0.00001 1.91095 R6 1.91461 0.00001 0.00000 0.00001 0.00002 1.91463 R7 4.18763 -0.02333 0.00000 0.00000 -0.00000 4.18763 A1 1.86145 0.00427 0.00003 0.00015 0.00018 1.86163 A2 1.86172 0.00425 0.00003 -0.00000 0.00002 1.86175 A3 1.89376 0.00069 0.00006 -0.00004 0.00002 1.89378 A4 1.97270 0.00076 -0.00002 0.00028 0.00027 1.97296 A5 1.97317 0.00075 -0.00004 -0.00017 -0.00021 1.97296 A6 2.16515 -0.00001 -0.00001 -0.00015 -0.00016 2.16498 A7 2.03452 0.00001 0.00001 0.00014 0.00015 2.03466 A8 2.08352 0.00000 0.00000 0.00002 0.00002 2.08353 D1 2.13346 0.00376 -0.00003 -0.00473 -0.00476 2.12870 D2 -1.01114 0.00377 -0.00020 0.00131 0.00111 -1.01003 D3 -2.12762 -0.00378 -0.00006 -0.00490 -0.00496 -2.13258 D4 1.01096 -0.00377 -0.00023 0.00113 0.00090 1.01187 D5 0.00328 -0.00002 -0.00006 -0.00513 -0.00519 -0.00191 D6 -3.14132 -0.00001 -0.00023 0.00091 0.00068 -3.14064 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003089 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-1.556872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062762 -0.095304 -0.138978 2 7 0 0.061211 -0.212178 1.275914 3 1 0 0.787696 0.234444 1.819366 4 1 0 -0.630205 -0.784618 1.745792 5 8 0 -0.010270 -1.362911 -0.642513 6 8 0 -1.304308 0.417086 -0.382258 7 1 0 0.749717 0.549459 -0.508964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425113 0.000000 3 H 2.160352 1.011233 0.000000 4 H 2.085547 1.013178 1.747669 0.000000 5 O 1.364965 2.238227 3.041240 2.534313 0.000000 6 O 1.364978 2.238336 3.042529 2.535173 2.216000 7 H 1.101241 2.059107 2.349850 2.961060 2.062177 6 7 6 O 0.000000 7 H 2.062182 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): 11.1130935 10.1655922 6.1047804 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 120.5050545633 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= 1.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.000377 0.000366 -0.000035 Rot= 1.000000 0.000183 0.000159 -0.000163 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.013369878 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016658 -0.000021451 0.000009157 2 7 0.000019658 -0.000009675 -0.000012633 3 1 -0.000012982 0.000001557 -0.000001427 4 1 -0.000000512 0.000007136 -0.000002602 5 8 -0.017259432 0.023764864 0.003482268 6 8 0.017272195 -0.023742645 -0.003473632 7 1 -0.000002270 0.000000214 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.023764864 RMS 0.009125821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023363194 RMS 0.005735112 Search for a local minimum. Step number 4 out of a maximum of 31 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= -1.20D-07 DEPred=-1.56D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 8.79D-03 DXMaxT set to 4.15D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00229 0.00612 0.07213 0.10129 0.14403 Eigenvalues --- 0.15230 0.16907 0.19528 0.25348 0.28324 Eigenvalues --- 0.35609 0.42484 0.46344 0.487381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.24971836D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64816 0.50940 -0.15757 Iteration 1 RMS(Cart)= 0.00038383 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69307 -0.00002 0.00003 -0.00005 -0.00001 2.69306 R2 2.57941 -0.00505 0.00015 -0.00017 -0.00001 2.57940 R3 2.57943 -0.00504 -0.00009 0.00002 -0.00007 2.57937 R4 2.08104 -0.00000 0.00000 0.00000 0.00000 2.08105 R5 1.91095 -0.00001 0.00004 -0.00004 -0.00001 1.91095 R6 1.91463 -0.00000 0.00000 -0.00001 -0.00000 1.91463 R7 4.18763 -0.02336 0.00000 0.00000 -0.00000 4.18763 A1 1.86163 0.00424 0.00001 -0.00007 -0.00006 1.86156 A2 1.86175 0.00425 0.00006 -0.00001 0.00004 1.86178 A3 1.89378 0.00070 0.00013 -0.00013 0.00000 1.89378 A4 1.97296 0.00074 -0.00013 0.00011 -0.00002 1.97294 A5 1.97296 0.00074 -0.00001 0.00002 0.00000 1.97296 A6 2.16498 0.00000 0.00003 0.00000 0.00004 2.16502 A7 2.03466 -0.00000 -0.00003 0.00000 -0.00002 2.03464 A8 2.08353 -0.00000 -0.00000 -0.00000 -0.00001 2.08353 D1 2.12870 0.00376 0.00161 -0.00000 0.00161 2.13031 D2 -1.01003 0.00375 -0.00085 -0.00003 -0.00088 -1.01091 D3 -2.13258 -0.00375 0.00161 0.00003 0.00164 -2.13094 D4 1.01187 -0.00375 -0.00086 0.00001 -0.00085 1.01102 D5 -0.00191 0.00000 0.00170 -0.00003 0.00167 -0.00024 D6 -3.14064 -0.00000 -0.00077 -0.00005 -0.00082 -3.14147 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.161789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 -DE/DX = 0.0 ! ! R2 R(1,5) 1.365 -DE/DX = -0.0051 ! ! R3 R(1,6) 1.365 -DE/DX = -0.005 ! ! R4 R(1,7) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0112 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R7 R(5,6) 2.216 -DE/DX = -0.0234 ! ! A1 A(2,1,5) 106.6633 -DE/DX = 0.0042 ! ! A2 A(2,1,6) 106.6702 -DE/DX = 0.0043 ! ! A3 A(2,1,7) 108.5056 -DE/DX = 0.0007 ! ! A4 A(5,1,7) 113.0425 -DE/DX = 0.0007 ! ! A5 A(6,1,7) 113.042 -DE/DX = 0.0007 ! ! A6 A(1,2,3) 124.0444 -DE/DX = 0.0 ! ! A7 A(1,2,4) 116.5777 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.3777 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.9658 -DE/DX = 0.0038 ! ! D2 D(5,1,2,4) -57.8704 -DE/DX = 0.0037 ! ! D3 D(6,1,2,3) -122.1881 -DE/DX = -0.0037 ! ! D4 D(6,1,2,4) 57.9757 -DE/DX = -0.0038 ! ! D5 D(7,1,2,3) -0.1094 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -179.9456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01090229 RMS(Int)= 0.00738394 Iteration 2 RMS(Cart)= 0.00005814 RMS(Int)= 0.00738382 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00738382 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00738382 Iteration 1 RMS(Cart)= 0.00230627 RMS(Int)= 0.00156490 Iteration 2 RMS(Cart)= 0.00048887 RMS(Int)= 0.00169078 Iteration 3 RMS(Cart)= 0.00010379 RMS(Int)= 0.00174669 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00175969 Iteration 5 RMS(Cart)= 0.00000468 RMS(Int)= 0.00176249 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00176309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064477 -0.096017 -0.143543 2 7 0 0.059402 -0.213509 1.271300 3 1 0 0.785094 0.233882 1.815171 4 1 0 -0.632570 -0.785452 1.740964 5 8 0 0.005640 -1.376681 -0.635036 6 8 0 -1.310977 0.434700 -0.369631 7 1 0 0.748967 0.549055 -0.510866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425107 0.000000 3 H 2.160362 1.011229 0.000000 4 H 2.085525 1.013178 1.747661 0.000000 5 O 1.373529 2.233825 3.033971 2.530265 0.000000 6 O 1.373514 2.234002 3.034338 2.530537 2.254999 7 H 1.101243 2.057454 2.347571 2.959779 2.067949 6 7 6 O 0.000000 7 H 2.067945 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): 10.7837368 10.3076739 6.0525202 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 120.0640430949 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= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002571 0.000879 0.004907 Rot= 1.000000 0.000088 -0.000284 -0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.011130480 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 6 -0.003862803 -0.002520858 -0.002001192 2 7 -0.000868497 -0.000388966 -0.001637344 3 1 0.000321231 0.000185508 0.000334585 4 1 -0.000260843 -0.000178768 -0.000065831 5 8 -0.017105441 0.028764412 0.005981728 6 8 0.022359853 -0.025531781 -0.001972817 7 1 -0.000583501 -0.000329547 -0.000639130 ------------------------------------------------------------------- Cartesian Forces: Max 0.028764412 RMS 0.010559523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024597874 RMS 0.006289347 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00229 0.00612 0.07256 0.10143 0.14416 Eigenvalues --- 0.15239 0.16928 0.19523 0.25268 0.28321 Eigenvalues --- 0.35608 0.42433 0.46344 0.487171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.58469524D-04 EMin= 2.29173858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01279952 RMS(Int)= 0.00013200 Iteration 2 RMS(Cart)= 0.00009526 RMS(Int)= 0.00007165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007165 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69306 -0.00140 0.00000 0.00399 0.00399 2.69706 R2 2.59559 -0.00964 0.00000 -0.01669 -0.01656 2.57904 R3 2.59556 -0.00964 0.00000 -0.01927 -0.01914 2.57643 R4 2.08105 -0.00041 0.00000 0.00073 0.00073 2.08178 R5 1.91095 0.00049 0.00000 0.00245 0.00245 1.91339 R6 1.91463 0.00025 0.00000 0.00118 0.00118 1.91581 R7 4.26133 -0.02460 0.00000 0.00000 0.00000 4.26133 A1 1.84829 0.00170 0.00000 -0.01264 -0.01274 1.83555 A2 1.84852 0.00170 0.00000 -0.01386 -0.01396 1.83456 A3 1.89150 0.00210 0.00000 0.00462 0.00460 1.89610 A4 1.97045 0.00042 0.00000 -0.00139 -0.00141 1.96904 A5 1.97046 0.00041 0.00000 0.00108 0.00106 1.97152 A6 2.16502 0.00024 0.00000 0.00845 0.00835 2.17337 A7 2.03464 -0.00032 0.00000 -0.00901 -0.00912 2.02552 A8 2.08353 0.00008 0.00000 0.00055 0.00044 2.08397 D1 2.11849 0.00258 0.00000 -0.01972 -0.01981 2.09868 D2 -1.02273 0.00258 0.00000 0.00770 0.00760 -1.01512 D3 -2.11912 -0.00258 0.00000 -0.00939 -0.00929 -2.12841 D4 1.02284 -0.00258 0.00000 0.01803 0.01812 1.04096 D5 -0.00024 -0.00000 0.00000 -0.01344 -0.01344 -0.01368 D6 -3.14147 -0.00000 0.00000 0.01398 0.01398 -3.12749 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.032398 0.001800 NO RMS Displacement 0.012839 0.001200 NO Predicted change in Energy=-1.260667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067165 -0.094983 -0.149232 2 7 0 0.055129 -0.208251 1.268221 3 1 0 0.784672 0.228470 1.817991 4 1 0 -0.634781 -0.790471 1.729568 5 8 0 0.012248 -1.374297 -0.617892 6 8 0 -1.304801 0.437542 -0.357802 7 1 0 0.745778 0.547968 -0.522495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.427220 0.000000 3 H 2.167998 1.012525 0.000000 4 H 2.082254 1.013804 1.749545 0.000000 5 O 1.364768 2.217865 3.016460 2.504011 0.000000 6 O 1.363387 2.215943 3.023852 2.512778 2.254999 7 H 1.101629 2.062893 2.362513 2.961275 2.059676 6 7 6 O 0.000000 7 H 2.060143 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): 10.7846265 10.4811436 6.1115935 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 120.5415342345 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002841 0.004054 0.007917 Rot= 0.999999 0.001189 0.000054 -0.000137 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=33242720. 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) = -245.011242873 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977712 -0.000310504 0.001002025 2 7 0.000359606 -0.000199465 -0.000684412 3 1 -0.000081638 0.000053313 0.000051508 4 1 -0.000147601 0.000083469 0.000016963 5 8 -0.016434020 0.022381955 0.003209004 6 8 0.015368491 -0.022119526 -0.003561831 7 1 -0.000042550 0.000110759 -0.000033258 ------------------------------------------------------------------- Cartesian Forces: Max 0.022381955 RMS 0.008513931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021807409 RMS 0.005385722 Search for a local minimum. Step number 2 out of a maximum of 31 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= -1.12D-04 DEPred=-1.26D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 6.9721D-01 1.4817D-01 Trust test= 8.92D-01 RLast= 4.94D-02 DXMaxT set to 4.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00617 0.07363 0.10191 0.14880 Eigenvalues --- 0.15204 0.16638 0.19444 0.26757 0.28905 Eigenvalues --- 0.35686 0.41127 0.46345 0.484011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.80947035D-06 EMin= 2.36134454D-03 Quartic linear search produced a step of -0.11118. Iteration 1 RMS(Cart)= 0.00371075 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00003428 RMS(Int)= 0.00003422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003422 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69706 -0.00060 -0.00044 -0.00208 -0.00253 2.69453 R2 2.57904 -0.00501 0.00184 -0.00152 0.00031 2.57935 R3 2.57643 -0.00402 0.00213 0.00147 0.00358 2.58001 R4 2.08178 0.00004 -0.00008 -0.00003 -0.00011 2.08167 R5 1.91339 -0.00001 -0.00027 0.00032 0.00004 1.91344 R6 1.91581 0.00006 -0.00013 0.00030 0.00017 1.91598 R7 4.26133 -0.02181 -0.00000 0.00000 0.00000 4.26133 A1 1.83555 0.00398 0.00142 -0.00182 -0.00039 1.83516 A2 1.83456 0.00434 0.00155 0.00073 0.00229 1.83685 A3 1.89610 0.00080 -0.00051 0.00209 0.00158 1.89768 A4 1.96904 0.00093 0.00016 0.00070 0.00086 1.96990 A5 1.97152 0.00073 -0.00012 -0.00165 -0.00177 1.96975 A6 2.17337 0.00009 -0.00093 0.00090 -0.00012 2.17325 A7 2.02552 -0.00007 0.00101 -0.00054 0.00038 2.02591 A8 2.08397 -0.00001 -0.00005 0.00020 0.00006 2.08403 D1 2.09868 0.00377 0.00220 0.01139 0.01360 2.11228 D2 -1.01512 0.00363 -0.00085 -0.01225 -0.01308 -1.02821 D3 -2.12841 -0.00366 0.00103 0.01093 0.01195 -2.11646 D4 1.04096 -0.00380 -0.00201 -0.01270 -0.01473 1.02623 D5 -0.01368 0.00004 0.00149 0.01048 0.01198 -0.00170 D6 -3.12749 -0.00010 -0.00155 -0.01315 -0.01470 3.14099 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.009473 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-7.358168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065709 -0.095869 -0.148199 2 7 0 0.058945 -0.213264 1.267365 3 1 0 0.783298 0.230569 1.818346 4 1 0 -0.637444 -0.786808 1.730043 5 8 0 0.012037 -1.374192 -0.620304 6 8 0 -1.305428 0.436798 -0.356439 7 1 0 0.745381 0.548744 -0.522453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425883 0.000000 3 H 2.166720 1.012548 0.000000 4 H 2.081363 1.013894 1.749674 0.000000 5 O 1.364932 2.216586 3.019456 2.508182 0.000000 6 O 1.365284 2.218296 3.022416 2.509347 2.255000 7 H 1.101571 2.062838 2.362628 2.961358 2.060353 6 7 6 O 0.000000 7 H 2.060561 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): 10.7839728 10.4748852 6.1098704 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 120.5204838729 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.001187 -0.001980 -0.000205 Rot= 1.000000 -0.000704 -0.000507 -0.000050 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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) = -245.011248907 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158899 0.000064162 0.000158356 2 7 0.000114485 0.000139877 -0.000040822 3 1 -0.000083337 -0.000051227 -0.000017776 4 1 0.000034732 0.000016252 -0.000060341 5 8 -0.016426420 0.022420827 0.003193424 6 8 0.016513467 -0.022600187 -0.003286166 7 1 0.000005971 0.000010296 0.000053326 ------------------------------------------------------------------- Cartesian Forces: Max 0.022600187 RMS 0.008665991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022021251 RMS 0.005429564 Search for a local minimum. Step number 3 out of a maximum of 31 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= -6.03D-06 DEPred=-7.36D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 6.9721D-01 9.9811D-02 Trust test= 8.20D-01 RLast= 3.33D-02 DXMaxT set to 4.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00304 0.00647 0.07361 0.10268 0.14521 Eigenvalues --- 0.15343 0.17255 0.19400 0.25081 0.29741 Eigenvalues --- 0.35580 0.40670 0.46356 0.482651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.04505168D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02513 -0.02513 Iteration 1 RMS(Cart)= 0.00052659 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000247 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69453 -0.00012 -0.00006 -0.00032 -0.00038 2.69415 R2 2.57935 -0.00485 0.00001 0.00073 0.00074 2.58009 R3 2.58001 -0.00512 0.00009 -0.00045 -0.00036 2.57965 R4 2.08167 -0.00001 -0.00000 -0.00002 -0.00002 2.08164 R5 1.91344 -0.00009 0.00000 -0.00021 -0.00021 1.91323 R6 1.91598 -0.00006 0.00000 -0.00012 -0.00011 1.91587 R7 4.26133 -0.02202 0.00000 0.00000 -0.00000 4.26133 A1 1.83516 0.00403 -0.00001 0.00071 0.00069 1.83585 A2 1.83685 0.00395 0.00006 -0.00002 0.00004 1.83689 A3 1.89768 0.00064 0.00004 -0.00049 -0.00045 1.89723 A4 1.96990 0.00085 0.00002 -0.00019 -0.00017 1.96973 A5 1.96975 0.00084 -0.00004 0.00020 0.00015 1.96991 A6 2.17325 0.00007 -0.00000 0.00042 0.00042 2.17367 A7 2.02591 -0.00007 0.00001 -0.00041 -0.00040 2.02551 A8 2.08403 -0.00000 0.00000 -0.00002 -0.00002 2.08401 D1 2.11228 0.00357 0.00034 0.00065 0.00099 2.11327 D2 -1.02821 0.00358 -0.00033 0.00050 0.00017 -1.02804 D3 -2.11646 -0.00355 0.00030 0.00077 0.00107 -2.11539 D4 1.02623 -0.00354 -0.00037 0.00062 0.00025 1.02648 D5 -0.00170 -0.00001 0.00030 0.00074 0.00104 -0.00067 D6 3.14099 -0.00001 -0.00037 0.00059 0.00022 3.14121 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.535167D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3649 -DE/DX = -0.0049 ! ! R3 R(1,6) 1.3653 -DE/DX = -0.0051 ! ! R4 R(1,7) 1.1016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0125 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0139 -DE/DX = -0.0001 ! ! R7 R(5,6) 2.255 -DE/DX = -0.022 ! ! A1 A(2,1,5) 105.1467 -DE/DX = 0.004 ! ! A2 A(2,1,6) 105.2437 -DE/DX = 0.0039 ! ! A3 A(2,1,7) 108.7292 -DE/DX = 0.0006 ! ! A4 A(5,1,7) 112.867 -DE/DX = 0.0008 ! ! A5 A(6,1,7) 112.8586 -DE/DX = 0.0008 ! ! A6 A(1,2,3) 124.5181 -DE/DX = 0.0001 ! ! A7 A(1,2,4) 116.0759 -DE/DX = -0.0001 ! ! A8 A(3,2,4) 119.4059 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.0249 -DE/DX = 0.0036 ! ! D2 D(5,1,2,4) -58.912 -DE/DX = 0.0036 ! ! D3 D(6,1,2,3) -121.2644 -DE/DX = -0.0036 ! ! D4 D(6,1,2,4) 58.7987 -DE/DX = -0.0035 ! ! D5 D(7,1,2,3) -0.0975 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 179.9656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01081607 RMS(Int)= 0.00750183 Iteration 2 RMS(Cart)= 0.00006578 RMS(Int)= 0.00750171 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00750171 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00750171 Iteration 1 RMS(Cart)= 0.00236068 RMS(Int)= 0.00164153 Iteration 2 RMS(Cart)= 0.00051655 RMS(Int)= 0.00177657 Iteration 3 RMS(Cart)= 0.00011323 RMS(Int)= 0.00183858 Iteration 4 RMS(Cart)= 0.00002483 RMS(Int)= 0.00185349 Iteration 5 RMS(Cart)= 0.00000545 RMS(Int)= 0.00185682 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00185756 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00185772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067718 -0.096762 -0.152573 2 7 0 0.056995 -0.214094 1.262787 3 1 0 0.780704 0.230131 1.814092 4 1 0 -0.639467 -0.787713 1.725130 5 8 0 0.027881 -1.388090 -0.613338 6 8 0 -1.311870 0.454436 -0.343898 7 1 0 0.744553 0.548070 -0.523841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425680 0.000000 3 H 2.166668 1.012437 0.000000 4 H 2.080884 1.013833 1.749517 0.000000 5 O 1.374399 2.213360 3.012939 2.504843 0.000000 6 O 1.374169 2.214083 3.014316 2.505182 2.294000 7 H 1.101559 2.060502 2.359729 2.959340 2.066481 6 7 6 O 0.000000 7 H 2.066403 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): 10.6211312 10.4696151 6.0535724 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 120.0672569747 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= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.002517 0.000929 0.004720 Rot= 1.000000 0.000102 -0.000282 0.000018 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242720. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -245.009089107 A.U. after 15 cycles NFock= 15 Conv=0.25D-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 6 -0.003184943 -0.002164042 -0.001437862 2 7 -0.001042525 -0.000485931 -0.001821429 3 1 0.000284928 0.000170107 0.000284459 4 1 -0.000213042 -0.000152227 -0.000065583 5 8 -0.016804103 0.027926424 0.005734627 6 8 0.021601950 -0.024927036 -0.002005322 7 1 -0.000642267 -0.000367295 -0.000688890 ------------------------------------------------------------------- Cartesian Forces: Max 0.027926424 RMS 0.010258545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023802135 RMS 0.006109468 Search for a local minimum. Step number 1 out of a maximum of 31 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. ITU= 0 Eigenvalues --- 0.00304 0.00647 0.07410 0.10272 0.14539 Eigenvalues --- 0.15348 0.17276 0.19391 0.25015 0.29740 Eigenvalues --- 0.35580 0.40599 0.46356 0.482501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.30088976D-04 EMin= 3.04406889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01271258 RMS(Int)= 0.00010345 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00005901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005901 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69415 -0.00164 0.00000 0.00180 0.00180 2.69595 R2 2.59724 -0.00946 0.00000 -0.01503 -0.01490 2.58234 R3 2.59680 -0.00941 0.00000 -0.01575 -0.01562 2.58118 R4 2.08164 -0.00046 0.00000 0.00026 0.00026 2.08191 R5 1.91323 0.00043 0.00000 0.00245 0.00245 1.91568 R6 1.91587 0.00020 0.00000 0.00117 0.00117 1.91703 R7 4.33503 -0.02380 0.00000 0.00000 -0.00000 4.33503 A1 1.82287 0.00139 0.00000 -0.01444 -0.01452 1.80835 A2 1.82392 0.00138 0.00000 -0.01316 -0.01324 1.81068 A3 1.89470 0.00234 0.00000 0.00729 0.00729 1.90199 A4 1.96678 0.00055 0.00000 -0.00073 -0.00074 1.96604 A5 1.96696 0.00054 0.00000 0.00043 0.00043 1.96739 A6 2.17367 0.00019 0.00000 0.00752 0.00748 2.18115 A7 2.02551 -0.00026 0.00000 -0.00812 -0.00816 2.01735 A8 2.08401 0.00008 0.00000 0.00061 0.00057 2.08458 D1 2.10139 0.00255 0.00000 0.00588 0.00578 2.10717 D2 -1.03992 0.00255 0.00000 -0.00997 -0.01007 -1.04999 D3 -2.10351 -0.00255 0.00000 0.01392 0.01402 -2.08949 D4 1.03837 -0.00255 0.00000 -0.00193 -0.00183 1.03654 D5 -0.00067 0.00000 0.00000 0.01092 0.01092 0.01025 D6 3.14121 0.00000 0.00000 -0.00493 -0.00493 3.13628 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.031483 0.001800 NO RMS Displacement 0.012747 0.001200 NO Predicted change in Energy=-1.119181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068194 -0.096811 -0.157685 2 7 0 0.058244 -0.216882 1.258252 3 1 0 0.775855 0.230249 1.817504 4 1 0 -0.644947 -0.788681 1.713970 5 8 0 0.033634 -1.385719 -0.600076 6 8 0 -1.305250 0.456937 -0.327238 7 1 0 0.741737 0.546886 -0.536369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.426633 0.000000 3 H 2.172731 1.013732 0.000000 4 H 2.077118 1.014451 1.751461 0.000000 5 O 1.366515 2.195488 3.001156 2.484297 0.000000 6 O 1.365903 2.197027 2.997049 2.480745 2.293999 7 H 1.101697 2.066681 2.375319 2.961530 2.059231 6 7 6 O 0.000000 7 H 2.059608 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): 10.8043849 10.4680013 6.1132584 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 120.5305215153 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= 0.005107 0.000990 0.008305 Rot= 1.000000 -0.000070 -0.000926 0.000044 Ang= -0.11 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=33242720. 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) = -245.009192716 A.U. after 15 cycles NFock= 15 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322512 -0.000061555 0.000977807 2 7 0.000061452 0.000433233 -0.000359528 3 1 -0.000024479 -0.000133721 0.000033411 4 1 0.000051004 -0.000031202 -0.000120308 5 8 -0.016130315 0.021754753 0.002963002 6 8 0.015769880 -0.022008797 -0.003465337 7 1 -0.000050053 0.000047289 -0.000029046 ------------------------------------------------------------------- Cartesian Forces: Max 0.022008797 RMS 0.008419785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021377495 RMS 0.005299251 Search for a local minimum. Step number 2 out of a maximum of 31 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= -1.04D-04 DEPred=-1.12D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 6.9721D-01 1.1688D-01 Trust test= 9.26D-01 RLast= 3.90D-02 DXMaxT set to 4.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00647 0.07431 0.10049 0.14939 Eigenvalues --- 0.15356 0.17487 0.19266 0.26747 0.29736 Eigenvalues --- 0.35630 0.39710 0.46355 0.480961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.04845506D-06 EMin= 3.10181476D-03 Quartic linear search produced a step of -0.08437. Iteration 1 RMS(Cart)= 0.00187356 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69595 -0.00046 -0.00015 -0.00208 -0.00223 2.69371 R2 2.58234 -0.00473 0.00126 -0.00008 0.00117 2.58351 R3 2.58118 -0.00483 0.00132 0.00057 0.00188 2.58306 R4 2.08191 0.00000 -0.00002 -0.00013 -0.00015 2.08176 R5 1.91568 -0.00006 -0.00021 0.00001 -0.00019 1.91548 R6 1.91703 -0.00007 -0.00010 -0.00003 -0.00013 1.91690 R7 4.33503 -0.02138 0.00000 0.00000 0.00000 4.33503 A1 1.80835 0.00414 0.00123 0.00108 0.00231 1.81065 A2 1.81068 0.00401 0.00112 -0.00018 0.00094 1.81162 A3 1.90199 0.00079 -0.00061 0.00183 0.00122 1.90320 A4 1.96604 0.00088 0.00006 -0.00046 -0.00040 1.96564 A5 1.96739 0.00083 -0.00004 -0.00151 -0.00155 1.96584 A6 2.18115 0.00018 -0.00063 0.00151 0.00087 2.18201 A7 2.01735 -0.00017 0.00069 -0.00142 -0.00075 2.01661 A8 2.08458 -0.00000 -0.00005 0.00004 -0.00002 2.08456 D1 2.10717 0.00356 -0.00049 -0.00613 -0.00661 2.10057 D2 -1.04999 0.00364 0.00085 0.00454 0.00539 -1.04459 D3 -2.08949 -0.00361 -0.00118 -0.00608 -0.00727 -2.09676 D4 1.03654 -0.00352 0.00015 0.00458 0.00473 1.04127 D5 0.01025 -0.00008 -0.00092 -0.00705 -0.00797 0.00228 D6 3.13628 0.00000 0.00042 0.00361 0.00403 3.14031 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.004598 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-3.327745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067989 -0.096690 -0.156330 2 7 0 0.057115 -0.214449 1.258730 3 1 0 0.777226 0.228527 1.817888 4 1 0 -0.644073 -0.789345 1.713481 5 8 0 0.033456 -1.385930 -0.599754 6 8 0 -1.305793 0.456805 -0.329242 7 1 0 0.741137 0.547061 -0.536413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425452 0.000000 3 H 2.172025 1.013631 0.000000 4 H 2.075533 1.014381 1.751301 0.000000 5 O 1.367134 2.197018 3.000777 2.483146 0.000000 6 O 1.366899 2.197670 3.000208 2.482636 2.294000 7 H 1.101619 2.066476 2.376027 2.960880 2.059437 6 7 6 O 0.000000 7 H 2.059366 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): 10.7945093 10.4691015 6.1097274 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 120.5089856275 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634806/Gau-158217.chk" B after Tr= -0.000578 0.000662 -0.000225 Rot= 1.000000 0.000347 0.000266 -0.000043 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242720. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -245.009195793 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039273 -0.000020986 -0.000023496 2 7 0.000020186 0.000096201 -0.000013757 3 1 -0.000026722 -0.000042002 -0.000029890 4 1 0.000020097 -0.000000399 -0.000019756 5 8 -0.016226930 0.022264881 0.003270460 6 8 0.016152218 -0.022304344 -0.003258217 7 1 0.000021878 0.000006648 0.000074656 ------------------------------------------------------------------- Cartesian Forces: Max 0.022304344 RMS 0.008560014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021549651 RMS 0.005335818 Search for a local minimum. Step number 3 out of a maximum of 31 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= -3.08D-06 DEPred=-3.33D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 6.9721D-01 4.7367D-02 Trust test= 9.24D-01 RLast= 1.58D-02 DXMaxT set to 4.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00652 0.07424 0.09839 0.15311 Eigenvalues --- 0.16224 0.17063 0.19377 0.24363 0.29751 Eigenvalues --- 0.35519 0.39689 0.46337 0.481261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.83956939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37980 -0.37980 Iteration 1 RMS(Cart)= 0.00081376 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69371 -0.00007 -0.00085 0.00073 -0.00012 2.69359 R2 2.58351 -0.00518 0.00044 -0.00055 -0.00010 2.58341 R3 2.58306 -0.00517 0.00071 -0.00049 0.00023 2.58330 R4 2.08176 -0.00001 -0.00006 0.00004 -0.00001 2.08174 R5 1.91548 -0.00005 -0.00007 -0.00003 -0.00010 1.91538 R6 1.91690 -0.00002 -0.00005 0.00002 -0.00003 1.91687 R7 4.33503 -0.02155 0.00000 0.00000 -0.00000 4.33503 A1 1.81065 0.00375 0.00088 -0.00081 0.00006 1.81072 A2 1.81162 0.00371 0.00036 -0.00052 -0.00017 1.81145 A3 1.90320 0.00068 0.00046 -0.00104 -0.00058 1.90263 A4 1.96564 0.00100 -0.00015 0.00054 0.00038 1.96603 A5 1.96584 0.00101 -0.00059 0.00085 0.00026 1.96610 A6 2.18201 0.00001 0.00033 -0.00032 0.00000 2.18202 A7 2.01661 -0.00001 -0.00028 0.00026 -0.00003 2.01657 A8 2.08456 0.00000 -0.00001 0.00006 0.00004 2.08459 D1 2.10057 0.00351 -0.00251 -0.00073 -0.00324 2.09732 D2 -1.04459 0.00353 0.00205 -0.00040 0.00164 -1.04295 D3 -2.09676 -0.00353 -0.00276 -0.00062 -0.00338 -2.10014 D4 1.04127 -0.00351 0.00180 -0.00029 0.00151 1.04278 D5 0.00228 -0.00001 -0.00303 -0.00042 -0.00345 -0.00116 D6 3.14031 0.00001 0.00153 -0.00009 0.00144 -3.14143 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-1.806812D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4255 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3671 -DE/DX = -0.0052 ! ! R3 R(1,6) 1.3669 -DE/DX = -0.0052 ! ! R4 R(1,7) 1.1016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0136 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0144 -DE/DX = 0.0 ! ! R7 R(5,6) 2.294 -DE/DX = -0.0215 ! ! A1 A(2,1,5) 103.7428 -DE/DX = 0.0038 ! ! A2 A(2,1,6) 103.7983 -DE/DX = 0.0037 ! ! A3 A(2,1,7) 109.0456 -DE/DX = 0.0007 ! ! A4 A(5,1,7) 112.623 -DE/DX = 0.001 ! ! A5 A(6,1,7) 112.6343 -DE/DX = 0.001 ! ! A6 A(1,2,3) 125.0202 -DE/DX = 0.0 ! ! A7 A(1,2,4) 115.5431 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.4364 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.3535 -DE/DX = 0.0035 ! ! D2 D(5,1,2,4) -59.8507 -DE/DX = 0.0035 ! ! D3 D(6,1,2,3) -120.1353 -DE/DX = -0.0035 ! ! D4 D(6,1,2,4) 59.6604 -DE/DX = -0.0035 ! ! D5 D(7,1,2,3) 0.1307 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -180.0735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -245.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.074741 -0.074141 -0.072507 -0.070031 -0.066871 R1 1.389910 1.390443 1.391289 1.392033 1.392836 R2 1.410485 1.412115 1.413289 1.414804 1.416167 R3 1.383914 1.385325 1.387036 1.388910 1.390898 R4 1.088425 1.088942 1.089597 1.089936 1.090326 R5 1.011002 1.010940 1.010951 1.010871 1.010846 R6 1.013147 1.013212 1.013103 1.013138 1.013161 R7 1.514000 1.552999 1.592000 1.631000 1.670000 A1 121.506521 121.332393 121.093149 120.884844 120.631083 A2 117.304586 117.071432 116.850029 116.554045 116.265718 A3 113.712260 113.421181 113.056980 112.797436 112.552464 A4 114.368643 114.176435 114.009131 113.835032 113.609126 A5 116.200969 116.021042 115.936190 115.686211 115.457541 A6 114.041907 114.098529 114.112645 114.156402 114.181250 A7 113.031913 113.026946 113.110983 113.109538 113.123887 A8 112.232677 112.266580 112.291828 112.325306 112.340188 D1 102.966170 102.055296 101.267568 100.561019 99.744739 D2 -26.814586 -27.821872 -28.738027 -29.532291 -30.406878 D3 179.741596 -179.095443 -177.805007 -176.459189 -175.218083 D4 49.960840 51.027389 52.189397 53.447501 54.630300 D5 -39.954297 -39.779766 -39.365320 -39.095245 -38.835576 D6 -169.735053 -169.656933 -169.370916 -169.188555 -168.987192 6 7 8 9 10 Eigenvalues -- -0.063167 -0.059038 -0.054591 -0.049929 -0.045160 R1 1.393773 1.394870 1.396165 1.397719 1.400053 R2 1.417428 1.418448 1.418979 1.418647 1.415774 R3 1.392838 1.394659 1.396308 1.397669 1.398678 R4 1.090683 1.091013 1.091340 1.091689 1.092134 R5 1.010847 1.010872 1.010913 1.010960 1.010874 R6 1.013189 1.013224 1.013274 1.013327 1.013253 R7 1.708999 1.747999 1.786999 1.825999 1.865000 A1 120.356196 120.059909 119.730222 119.355852 118.801264 A2 115.946496 115.590259 115.195374 114.753774 114.155728 A3 112.313663 112.079646 111.846604 111.603010 111.338730 A4 113.379376 113.150070 112.924526 112.719376 112.683742 A5 115.220730 114.972775 114.719294 114.460547 114.248518 A6 114.202414 114.228980 114.273424 114.358771 114.627513 A7 113.134159 113.136332 113.140533 113.160706 113.235548 A8 112.346737 112.352638 112.368710 112.415522 112.622805 D1 98.854009 97.906187 96.942683 96.042518 95.682382 D2 -31.336658 -32.320028 -33.352608 -34.420585 -35.413434 D3 -174.052284 -172.938820 -171.828602 -170.628753 -168.912130 D4 55.757050 56.834965 57.876108 58.908143 59.992054 D5 -38.660704 -38.558327 -38.473769 -38.330098 -37.730790 D6 -168.851370 -168.784541 -168.769060 -168.793201 -168.826606 11 12 13 14 15 Eigenvalues -- -0.040398 -0.035775 -0.031420 -0.027432 -0.023869 R1 1.402780 1.405682 1.409481 1.413096 1.416436 R2 1.410431 1.404266 1.395557 1.386698 1.378484 R3 1.399392 1.397676 1.394455 1.389407 1.382865 R4 1.092715 1.093481 1.094528 1.095764 1.097177 R5 1.010761 1.010494 1.010189 1.009697 1.009166 R6 1.013190 1.012990 1.012788 1.012429 1.012033 R7 1.904000 1.943000 1.982000 2.021000 2.060000 A1 118.211601 117.413524 116.370582 115.019178 113.401177 A2 113.566158 112.943400 112.210749 111.515728 110.814202 A3 110.988169 110.588800 110.122909 109.626811 109.144155 A4 112.693577 112.738052 112.910902 113.121971 113.292703 A5 113.960259 113.739835 113.555809 113.398016 113.296763 A6 115.001700 115.659736 116.618017 117.973394 119.607294 A7 113.437250 113.807276 114.321095 115.087513 115.992377 A8 112.949483 113.507122 114.312373 115.446889 116.799874 D1 95.877289 96.585801 98.058392 100.885014 105.204999 D2 -36.273747 -37.490251 -38.985316 -40.913902 -43.444652 D3 -166.486640 -163.467080 -159.605176 -154.334314 -147.558585 D4 61.362324 62.456868 63.351115 63.866770 63.791763 D5 -36.555215 -34.710465 -32.063234 -27.908791 -22.119161 D6 -168.706251 -168.786517 -169.106942 -169.707707 -170.768813 16 17 18 19 20 Eigenvalues -- -0.020753 -0.018063 -0.015625 -0.013370 -0.011249 R1 1.418981 1.421150 1.423585 1.425113 1.425883 R2 1.371562 1.368221 1.366122 1.364965 1.364932 R3 1.375351 1.368419 1.366056 1.364978 1.365284 R4 1.098691 1.099938 1.100674 1.101241 1.101571 R5 1.008612 1.008817 1.010015 1.011233 1.012548 R6 1.011532 1.011585 1.012415 1.013178 1.013894 R7 2.099000 2.137999 2.176999 2.216000 2.255000 A1 111.416464 109.458565 108.079495 106.663317 105.146736 A2 110.179714 109.390287 108.080324 106.670182 105.243700 A3 108.712486 108.471992 108.427165 108.505602 108.729185 A4 113.418947 113.306025 113.184452 113.042542 112.867027 A5 113.252931 113.309044 113.194644 113.042048 112.858625 A6 121.655853 123.121152 123.573018 124.044440 124.518076 A7 117.090867 117.526085 117.065284 116.577667 116.075948 A8 118.406887 119.352575 119.361697 119.377694 119.405946 D1 112.558234 123.982642 123.089063 121.965811 121.024912 D2 -48.026982 -55.858051 -56.900081 -57.870399 -58.911990 D3 -137.797774 -124.147587 -123.012913 -122.188093 -121.264379 D4 61.617011 56.011720 56.997943 57.975698 58.798720 D5 -13.146919 -0.102508 0.044524 -0.109436 -0.097519 D6 -173.732135 -179.943201 -179.944620 -179.945646 179.965580 21 Eigenvalues -- -0.009196 R1 1.425452 R2 1.367134 R3 1.366899 R4 1.101619 R5 1.013631 R6 1.014381 R7 2.294000 A1 103.742816 A2 103.798289 A3 109.045607 A4 112.622983 A5 112.634318 A6 125.020227 A7 115.543051 A8 119.436413 D1 120.353543 D2 -59.850726 D3 -120.135338 D4 59.660392 D5 0.130746 D6 -180.073524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067989 -0.096690 -0.156330 2 7 0 0.057115 -0.214449 1.258730 3 1 0 0.777226 0.228527 1.817888 4 1 0 -0.644073 -0.789345 1.713481 5 8 0 0.033456 -1.385930 -0.599754 6 8 0 -1.305793 0.456805 -0.329242 7 1 0 0.741137 0.547061 -0.536413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425452 0.000000 3 H 2.172025 1.013631 0.000000 4 H 2.075533 1.014381 1.751301 0.000000 5 O 1.367134 2.197018 3.000777 2.483146 0.000000 6 O 1.366899 2.197670 3.000208 2.482636 2.294000 7 H 1.101619 2.066476 2.376027 2.960880 2.059437 6 7 6 O 0.000000 7 H 2.059366 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): 10.7945093 10.4691015 6.1097274 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16797 -19.16789 -14.42339 -10.32084 -1.08255 Alpha occ. eigenvalues -- -0.96988 -0.93715 -0.65911 -0.61097 -0.52230 Alpha occ. eigenvalues -- -0.47165 -0.46807 -0.35984 -0.32003 -0.30269 Alpha occ. eigenvalues -- -0.29321 Alpha virt. eigenvalues -- -0.22182 -0.02099 0.01561 0.04494 0.05043 Alpha virt. eigenvalues -- 0.07271 0.08579 0.11343 0.11493 0.15810 Alpha virt. eigenvalues -- 0.17638 0.17839 0.19046 0.21053 0.24016 Alpha virt. eigenvalues -- 0.24997 0.25105 0.26047 0.27556 0.28578 Alpha virt. eigenvalues -- 0.30894 0.32383 0.35504 0.45217 0.48411 Alpha virt. eigenvalues -- 0.51505 0.54100 0.58145 0.63573 0.65926 Alpha virt. eigenvalues -- 0.73003 0.76527 0.78554 0.84110 0.85167 Alpha virt. eigenvalues -- 0.91714 0.95279 0.97919 1.04395 1.06439 Alpha virt. eigenvalues -- 1.06519 1.10595 1.12003 1.13784 1.20707 Alpha virt. eigenvalues -- 1.23573 1.32116 1.38570 1.39217 1.46146 Alpha virt. eigenvalues -- 1.49576 1.52414 1.55580 1.57290 1.57834 Alpha virt. eigenvalues -- 1.71155 1.71658 1.74186 1.77968 1.87074 Alpha virt. eigenvalues -- 1.95143 1.96360 2.12681 2.15955 2.25150 Alpha virt. eigenvalues -- 2.26498 2.35702 2.44888 2.51047 2.55014 Alpha virt. eigenvalues -- 2.63323 2.72575 2.80565 2.84972 3.27097 Alpha virt. eigenvalues -- 3.36009 3.38603 3.41723 3.43870 3.48625 Alpha virt. eigenvalues -- 3.69135 3.84220 3.97570 4.76625 4.78535 Alpha virt. eigenvalues -- 4.85922 4.85994 4.88161 5.00463 5.02508 Alpha virt. eigenvalues -- 5.08283 5.11890 5.15986 5.27347 5.50844 Alpha virt. eigenvalues -- 5.82111 6.71450 6.75233 6.78712 6.84052 Alpha virt. eigenvalues -- 6.92900 7.04311 7.06976 7.19172 7.20147 Alpha virt. eigenvalues -- 7.22331 23.94184 35.49793 49.83466 49.91235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448739 0.251279 -0.002900 0.001233 0.251863 0.252195 2 N 0.251279 6.441559 0.319451 0.349230 -0.017007 -0.017319 3 H -0.002900 0.319451 0.440806 -0.017642 0.007647 0.007621 4 H 0.001233 0.349230 -0.017642 0.397464 -0.002190 -0.002048 5 O 0.251863 -0.017007 0.007647 -0.002190 8.157307 0.003291 6 O 0.252195 -0.017319 0.007621 -0.002048 0.003291 8.157514 7 H 0.486818 -0.101491 0.004478 0.008478 -0.063862 -0.063869 7 1 C 0.486818 2 N -0.101491 3 H 0.004478 4 H 0.008478 5 O -0.063862 6 O -0.063869 7 H 0.646099 Mulliken charges: 1 1 C 0.310775 2 N -0.225703 3 H 0.240539 4 H 0.265474 5 O -0.337048 6 O -0.337386 7 H 0.083349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.394124 2 N 0.280310 5 O -0.337048 6 O -0.337386 Electronic spatial extent (au): = 249.9026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2294 Y= 1.0274 Z= 4.0550 Tot= 4.7401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6933 YY= -27.3751 ZZ= -18.0779 XY= 2.6936 XZ= -0.2091 YZ= -2.1173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9779 YY= -3.6596 ZZ= 5.6375 XY= 2.6936 XZ= -0.2091 YZ= -2.1173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.3382 YYY= 25.0163 ZZZ= 5.4104 XYY= 6.9827 XXY= 6.0268 XXZ= 1.3619 XZZ= 7.4825 YZZ= 5.8691 YYZ= 1.4845 XYZ= 1.4737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4368 YYYY= -110.6803 ZZZZ= -89.7912 XXXY= 11.4763 XXXZ= -8.2818 YYYX= 10.2891 YYYZ= -8.8505 ZZZX= -5.4235 ZZZY= -9.4673 XXYY= -32.7576 XXZZ= -28.6987 YYZZ= -35.1859 XXYZ= -1.9885 YYXZ= -4.2414 ZZXY= 8.6372 N-N= 1.205089856275D+02 E-N=-8.172503166037D+02 KE= 2.440872479235D+02 B after Tr= -0.115964 0.019893 -0.097742 Rot= 0.999293 0.022240 0.016842 -0.025214 Ang= 4.31 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.42545158 B2=1.01363052 B3=1.01438063 B4=1.36713415 B5=2.2940002 B6=1.10161874 A1=125.02022731 A2=115.54305066 A3=103.74281586 A4=32.9564898 A5=109.04560677 D1=179.79573002 D2=120.35354348 D3=112.22464605 D4=0.13074592 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Scan\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=C onnectivity\\CH3O2N dioxiran-3-amine (6) C1\\0,1\C,-0.0679892477,-0.09 66903487,-0.1563301827\N,0.0571146772,-0.2144487446,1.2587295951\H,0.7 772261296,0.2285273912,1.8178883074\H,-0.644072676,-0.7893447247,1.713 4811437\O,0.0334562213,-1.3859304348,-0.5997539025\O,-1.3057926556,0.4 568046953,-0.3292421957\H,0.7411368493,0.5470608226,-0.5364133921\\Ver sion=ES64L-G16RevC.01\HF=-245.0747413,-245.0741411,-245.0725073,-245.0 700307,-245.0668714,-245.0631671,-245.0590376,-245.0545909,-245.049929 4,-245.04516,-245.0403979,-245.0357747,-245.0314196,-245.0274324,-245. 0238693,-245.0207533,-245.0180628,-245.0156245,-245.0133699,-245.01124 89,-245.0091958\RMSD=7.613e-09,3.142e-09,3.941e-09,4.231e-09,4.853e-09 ,5.782e-09,7.151e-09,8.616e-09,7.859e-09,8.401e-09,5.114e-09,4.894e-09 ,6.143e-09,8.259e-09,5.221e-09,5.273e-09,4.334e-09,4.962e-09,6.642e-09 ,2.147e-09,1.125e-09\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 42 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 42 minutes 46.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 04:46:51 2024.