Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634859/Gau-167082.inp" -scrdir="/scratch/webmo-5066/634859/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 167083. 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/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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 syn-Crigee intermediate (8) O-atom removal ------------------------------------------------- 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 1.31676 B2 1.0071 B3 1.03963 B4 1.28192 B5 1.428 B6 1.08501 A1 124.20958 A2 108.15385 A3 118.50681 A4 111.78501 A5 124.17308 D1 180. D2 180. D3 0. D4 0. The following ModRedundant input section has been read: B 5 6 S 20 0.1000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3168 estimate D2E/DX2 ! ! R2 R(1,5) 1.2819 estimate D2E/DX2 ! ! R3 R(1,7) 1.085 estimate D2E/DX2 ! ! R4 R(2,3) 1.0071 estimate D2E/DX2 ! ! R5 R(2,4) 1.0396 estimate D2E/DX2 ! ! R6 R(5,6) 1.428 Scan ! ! A1 A(2,1,5) 118.5068 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.1731 estimate D2E/DX2 ! ! A3 A(5,1,7) 117.3201 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.2096 estimate D2E/DX2 ! ! A5 A(1,2,4) 108.1539 estimate D2E/DX2 ! ! A6 A(3,2,4) 127.6366 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.785 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 21 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.316763 3 1 0 0.832856 0.000000 1.882975 4 1 0 -0.987877 0.000000 1.640679 5 8 0 -1.126498 0.000000 -0.611812 6 8 0 -2.225070 0.000000 0.300505 7 1 0 0.897675 0.000000 -0.609443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.316763 0.000000 3 H 2.058942 1.007097 0.000000 4 H 1.915131 1.039626 1.836784 0.000000 5 O 1.281917 2.233472 3.172228 2.256752 0.000000 6 O 2.245271 2.446164 3.443127 1.823928 1.428000 7 H 1.085007 2.125109 2.493261 2.935704 2.024174 6 7 6 O 0.000000 7 H 3.252621 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 18.5399327 8.0352343 5.6057109 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0504694409 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= 66 RedAO= T EigKep= 4.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.970228557 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24743 -19.10457 -14.39334 -10.32201 -1.14394 Alpha occ. eigenvalues -- -0.95420 -0.84336 -0.64354 -0.60571 -0.53389 Alpha occ. eigenvalues -- -0.47111 -0.46653 -0.38899 -0.33590 -0.21728 Alpha occ. eigenvalues -- -0.20183 Alpha virt. eigenvalues -- -0.02229 0.05380 0.08346 0.10105 0.17435 Alpha virt. eigenvalues -- 0.23991 0.31486 0.50402 0.51213 0.56755 Alpha virt. eigenvalues -- 0.61614 0.67006 0.68859 0.80875 0.82015 Alpha virt. eigenvalues -- 0.83946 0.87144 0.92163 0.94610 1.04055 Alpha virt. eigenvalues -- 1.11726 1.13399 1.22144 1.29363 1.31773 Alpha virt. eigenvalues -- 1.33545 1.39634 1.58044 1.58720 1.65142 Alpha virt. eigenvalues -- 1.69130 1.86921 1.88632 1.95114 1.99459 Alpha virt. eigenvalues -- 2.05213 2.19513 2.23937 2.33633 2.41036 Alpha virt. eigenvalues -- 2.43006 2.55640 2.65112 2.76697 2.99351 Alpha virt. eigenvalues -- 3.09568 3.51656 3.76966 3.96041 4.14259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.616577 0.404433 -0.026387 -0.045822 0.363588 -0.065048 2 N 0.404433 6.915988 0.302557 0.213529 -0.043966 -0.046737 3 H -0.026387 0.302557 0.367612 -0.003309 0.002662 0.002307 4 H -0.045822 0.213529 -0.003309 0.350860 -0.014608 0.100138 5 O 0.363588 -0.043966 0.002662 -0.014608 7.835530 0.067412 6 O -0.065048 -0.046737 0.002307 0.100138 0.067412 8.387767 7 H 0.376252 -0.053646 0.000310 0.004065 -0.033908 0.002424 7 1 C 0.376252 2 N -0.053646 3 H 0.000310 4 H 0.004065 5 O -0.033908 6 O 0.002424 7 H 0.513177 Mulliken charges: 1 1 C 0.376406 2 N -0.692156 3 H 0.354249 4 H 0.395147 5 O -0.176710 6 O -0.448262 7 H 0.191326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.567732 2 N 0.057240 5 O -0.176710 6 O -0.448262 Electronic spatial extent (au): = 320.9303 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5028 Y= -0.0000 Z= 1.6565 Tot= 5.7467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9349 YY= -23.7797 ZZ= -18.1593 XY= -0.0000 XZ= 0.4384 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6436 YY= 0.5116 ZZ= 6.1320 XY= -0.0000 XZ= 0.4384 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.8300 YYY= -0.0000 ZZZ= -10.3671 XYY= 18.4053 XXY= 0.0000 XXZ= -5.0021 XZZ= 19.7711 YZZ= -0.0000 YYZ= -8.3736 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.1321 YYYY= -19.1689 ZZZZ= -87.6864 XXXY= -0.0000 XXXZ= 4.1186 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.7314 ZZZY= 0.0000 XXYY= -43.8133 XXZZ= -49.0611 YYZZ= -23.2228 XXYZ= -0.0000 YYXZ= 1.0785 ZZXY= 0.0000 N-N= 1.230504694409D+02 E-N=-8.214115961696D+02 KE= 2.428620813066D+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 -0.000036258 -0.000000000 0.000012975 2 7 0.000007286 0.000000000 -0.000008689 3 1 0.000001650 0.000000000 0.000001459 4 1 -0.000006435 0.000000000 -0.000000208 5 8 -0.000055368 -0.000000000 0.000044040 6 8 0.000086739 0.000000000 -0.000049560 7 1 0.000002386 -0.000000000 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086739 RMS 0.000028157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098253 RMS 0.000025753 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62745 R2 0.00000 0.72476 R3 0.00000 0.00000 0.35396 R4 0.00000 0.00000 0.00000 0.46462 R5 0.00000 0.00000 0.00000 0.00000 0.41349 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.41278 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.02793 D2 0.00000 0.00000 0.00000 0.00000 0.02793 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02932 0.03254 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.35396 Eigenvalues --- 0.41349 0.46462 0.62745 0.724761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 2.48832 -0.00001 0.00000 -0.00001 -0.00001 2.48831 R2 2.42247 -0.00002 0.00000 -0.00003 -0.00003 2.42244 R3 2.05037 0.00000 0.00000 0.00001 0.00001 2.05037 R4 1.90314 0.00000 0.00000 0.00000 0.00000 1.90314 R5 1.96461 0.00001 0.00000 0.00001 0.00001 1.96462 R6 2.69853 -0.00010 0.00000 0.00000 -0.00000 2.69853 A1 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 A2 2.16723 -0.00000 0.00000 -0.00001 -0.00001 2.16722 A3 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 A4 2.16787 0.00000 0.00000 0.00001 0.00001 2.16788 A5 1.88764 -0.00000 0.00000 -0.00002 -0.00002 1.88762 A6 2.22768 0.00000 0.00000 0.00001 0.00001 2.22769 A7 1.95102 -0.00005 0.00000 -0.00019 -0.00019 1.95083 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.994478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3168 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2819 -DE/DX = 0.0 ! ! R3 R(1,7) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0071 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0396 -DE/DX = 0.0 ! ! R6 R(5,6) 1.428 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 118.5068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1731 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.3201 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2096 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.1539 -DE/DX = 0.0 ! ! A6 A(3,2,4) 127.6366 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.785 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03685769 RMS(Int)= 0.00015372 Iteration 2 RMS(Cart)= 0.00033611 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016394 -0.000000 -0.005455 2 7 0 0.003782 0.000000 1.311241 3 1 0 0.831173 -0.000000 1.885413 4 1 0 -0.987165 0.000000 1.625665 5 8 0 -1.104174 0.000000 -0.628025 6 8 0 -2.288796 -0.000000 0.337094 7 1 0 0.919873 0.000000 -0.606265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.316757 0.000000 3 H 2.058944 1.007100 0.000000 4 H 1.915120 1.039634 1.836797 0.000000 5 O 1.281899 2.233454 3.172214 2.256725 0.000000 6 O 2.330502 2.490959 3.483031 1.831573 1.528000 7 H 1.085010 2.125101 2.493257 2.935695 2.024164 6 7 6 O 0.000000 7 H 3.344471 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 17.4156662 7.8167110 5.3951805 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8077049520 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= 66 RedAO= T EigKep= 4.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.013509 -0.000000 -0.002059 Rot= 0.999997 0.000000 -0.002247 -0.000000 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.966763692 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0092 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 -0.014481926 0.000000000 0.003855245 2 7 0.002554404 -0.000000000 -0.003180111 3 1 0.000371784 -0.000000000 0.000546699 4 1 -0.002082532 0.000000000 0.000552306 5 8 -0.017218598 -0.000000000 0.014364269 6 8 0.029555072 0.000000000 -0.016043186 7 1 0.001301796 -0.000000000 -0.000095221 ------------------------------------------------------------------- Cartesian Forces: Max 0.029555072 RMS 0.009466000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033046534 RMS 0.008965289 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62745 R2 0.00000 0.72476 R3 0.00000 0.00000 0.35396 R4 0.00000 0.00000 0.00000 0.46462 R5 0.00000 0.00000 0.00000 0.00000 0.41349 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.41278 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.02793 D2 0.00000 0.00000 0.00000 0.00000 0.02793 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02932 0.03254 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.35396 Eigenvalues --- 0.41349 0.46462 0.62745 0.724761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45463180D-03 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04237640 RMS(Int)= 0.00123304 Iteration 2 RMS(Cart)= 0.00111750 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000063 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 2.48831 -0.00209 0.00000 -0.00332 -0.00332 2.48499 R2 2.42244 -0.00997 0.00000 -0.01373 -0.01373 2.40871 R3 2.05037 0.00114 0.00000 0.00320 0.00320 2.05357 R4 1.90314 0.00062 0.00000 0.00132 0.00132 1.90447 R5 1.96462 0.00215 0.00000 0.00519 0.00519 1.96981 R6 2.88750 -0.03305 0.00000 0.00000 -0.00000 2.88750 A1 2.06834 0.00049 0.00000 0.00222 0.00222 2.07056 A2 2.16722 -0.00090 0.00000 -0.00518 -0.00518 2.16204 A3 2.04763 0.00041 0.00000 0.00296 0.00296 2.05059 A4 2.16788 0.00037 0.00000 0.00228 0.00228 2.17016 A5 1.88762 -0.00029 0.00000 -0.00177 -0.00177 1.88585 A6 2.22769 -0.00008 0.00000 -0.00051 -0.00051 2.22717 A7 1.95083 -0.01799 0.00000 -0.07154 -0.07154 1.87929 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017989 0.000450 NO RMS Force 0.004916 0.000300 NO Maximum Displacement 0.125524 0.001800 NO RMS Displacement 0.042796 0.001200 NO Predicted change in Energy=-7.312471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008657 -0.000000 -0.014148 2 7 0 -0.014265 -0.000000 1.300651 3 1 0 0.807836 -0.000000 1.883586 4 1 0 -1.010815 0.000000 1.606329 5 8 0 -1.099268 0.000000 -0.644383 6 8 0 -2.222372 -0.000000 0.391678 7 1 0 0.921313 0.000000 -0.604047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.314999 0.000000 3 H 2.059146 1.007801 0.000000 4 H 1.914489 1.042378 1.839664 0.000000 5 O 1.274635 2.227194 3.166650 2.252450 0.000000 6 O 2.267638 2.387880 3.377565 1.715589 1.528000 7 H 1.086703 2.122070 2.490219 2.935794 2.020984 6 7 6 O 0.000000 7 H 3.297609 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): 16.8896157 8.3644400 5.5940392 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0037716460 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= 66 RedAO= T EigKep= 4.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.015112 -0.000000 -0.005667 Rot= 0.999988 -0.000000 -0.004895 0.000000 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.966597473 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0089 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 0.002662715 0.000000001 0.006171267 2 7 0.010419801 0.000000000 -0.000086636 3 1 0.001945465 0.000000000 -0.001195226 4 1 -0.003389637 -0.000000000 -0.002047243 5 8 -0.024715559 -0.000000000 0.020844554 6 8 0.012332222 0.000000000 -0.024054801 7 1 0.000744993 -0.000000000 0.000368085 ------------------------------------------------------------------- Cartesian Forces: Max 0.024715559 RMS 0.009639726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026907585 RMS 0.009775720 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.66D-04 DEPred=-7.31D-04 R=-2.27D-01 Trust test=-2.27D-01 RLast= 7.35D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62501 R2 -0.02331 0.79989 R3 0.00192 0.00321 0.35322 R4 0.00077 0.00602 -0.00054 0.46438 R5 0.00289 0.01789 -0.00178 -0.00087 0.41038 R6 -0.00309 0.04934 -0.00157 0.00062 0.00108 A1 -0.00426 0.08474 -0.00301 0.00077 0.00095 A2 0.00137 -0.04665 0.00195 -0.00016 0.00033 A3 0.00318 -0.03672 0.00090 -0.00070 -0.00158 A4 0.00097 -0.00455 -0.00006 -0.00024 -0.00070 A5 0.00050 -0.01646 0.00068 -0.00006 0.00010 A6 -0.00147 0.02101 -0.00062 0.00030 0.00059 A7 -0.04382 0.16575 0.00480 0.01121 0.03282 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42974 A1 0.02782 0.29541 A2 -0.01407 -0.02276 0.17120 A3 -0.01374 -0.02272 0.01168 0.17098 A4 -0.00243 -0.00412 0.00222 0.00185 0.16025 A5 -0.00499 -0.00807 0.00398 0.00413 0.00079 A6 0.00741 0.01219 -0.00620 -0.00598 -0.00104 A7 0.09925 0.16964 -0.09261 -0.07456 -0.00969 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.16141 A6 -0.00220 0.16324 A7 -0.03269 0.04237 0.60970 D1 0.00000 -0.00000 -0.00000 0.02793 D2 -0.00000 0.00000 0.00000 -0.00000 0.02793 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.15452 Eigenvalues --- 0.16000 0.16024 0.18799 0.35332 0.40811 Eigenvalues --- 0.46402 0.55506 0.62483 0.967001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52297258D-04 EMin= 2.79284632D-02 Quartic linear search produced a step of -0.53171. Iteration 1 RMS(Cart)= 0.03247733 RMS(Int)= 0.00046129 Iteration 2 RMS(Cart)= 0.00040171 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 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 2.48499 -0.00349 0.00177 -0.00526 -0.00349 2.48150 R2 2.40871 0.01235 0.00730 -0.00291 0.00439 2.41310 R3 2.05357 0.00043 -0.00170 0.00325 0.00155 2.05512 R4 1.90447 0.00090 -0.00070 0.00198 0.00128 1.90575 R5 1.96981 0.00264 -0.00276 0.00727 0.00451 1.97432 R6 2.88750 -0.02537 0.00000 0.00000 -0.00000 2.88750 A1 2.07056 0.01307 -0.00118 0.02977 0.02859 2.09914 A2 2.16204 -0.00727 0.00276 -0.02089 -0.01813 2.14391 A3 2.05059 -0.00580 -0.00158 -0.00888 -0.01045 2.04014 A4 2.17016 -0.00073 -0.00121 0.00004 -0.00118 2.16898 A5 1.88585 -0.00254 0.00094 -0.00910 -0.00816 1.87769 A6 2.22717 0.00327 0.00027 0.00906 0.00934 2.23651 A7 1.87929 0.02691 0.03804 -0.01241 0.02562 1.90491 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.026908 0.000450 NO RMS Force 0.008069 0.000300 NO Maximum Displacement 0.083005 0.001800 NO RMS Displacement 0.032474 0.001200 NO Predicted change in Energy=-5.550636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000769 0.000000 -0.002952 2 7 0 0.000980 -0.000000 1.310200 3 1 0 0.834436 0.000000 1.877984 4 1 0 -0.994921 -0.000000 1.625985 5 8 0 -1.102166 -0.000000 -0.646499 6 8 0 -2.262444 0.000000 0.347753 7 1 0 0.914431 0.000000 -0.592804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313152 0.000000 3 H 2.057407 1.008478 0.000000 4 H 1.909145 1.044767 1.846632 0.000000 5 O 1.276957 2.246242 3.181736 2.275014 0.000000 6 O 2.290225 2.459552 3.454313 1.800137 1.528000 7 H 1.087521 2.110880 2.472083 2.927226 2.017311 6 7 6 O 0.000000 7 H 3.313183 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): 17.2711653 7.9871113 5.4614462 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2388372456 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= 66 RedAO= T EigKep= 4.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.005379 -0.000000 -0.004849 Rot= 1.000000 0.000000 -0.000641 0.000000 Ang= -0.07 deg. B after Tr= -0.009831 -0.000000 0.000553 Rot= 0.999991 0.000000 0.004209 0.000000 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.967167186 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0091 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 0.002281031 -0.000000001 -0.002885068 2 7 -0.003198990 0.000000000 0.000177474 3 1 -0.000141535 0.000000000 -0.000710565 4 1 0.000465450 0.000000000 -0.000234408 5 8 -0.021010113 0.000000002 0.022107320 6 8 0.021306621 -0.000000001 -0.018480828 7 1 0.000297535 -0.000000000 0.000026075 ------------------------------------------------------------------- Cartesian Forces: Max 0.022107320 RMS 0.009129620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028204434 RMS 0.006610172 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -4.03D-04 DEPred=-5.55D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 2.5227D-01 1.9190D-01 Trust test= 7.27D-01 RLast= 6.40D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61376 R2 -0.03432 0.78596 R3 0.00581 0.00744 0.35185 R4 0.00133 0.00917 -0.00073 0.46568 R5 0.00895 0.02825 -0.00389 0.00098 0.41059 R6 0.00067 0.04439 -0.00272 -0.00257 -0.00573 A1 0.00355 0.10758 -0.00555 0.00996 0.01231 A2 0.00251 -0.05597 0.00147 -0.00653 -0.01055 A3 0.01132 -0.03929 -0.00202 -0.00760 -0.01653 A4 -0.00100 -0.00413 0.00060 0.00086 0.00199 A5 -0.00275 -0.02088 0.00178 -0.00084 0.00033 A6 0.00375 0.02501 -0.00238 -0.00003 -0.00231 A7 -0.05218 0.14044 0.00853 0.01122 0.03710 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.43438 A1 0.00241 0.35726 A2 0.00047 -0.06817 0.20065 A3 -0.00106 -0.07415 0.04119 0.19622 A4 -0.00393 0.00467 -0.00246 -0.00176 0.16066 A5 -0.00159 -0.01229 0.00861 0.01090 -0.00052 A6 0.00552 0.00762 -0.00616 -0.00915 -0.00014 A7 0.09755 0.16546 -0.08598 -0.06219 -0.01074 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16108 A6 -0.00056 0.16070 A7 -0.03363 0.04437 0.57133 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 0.00000 0.00000 0.00000 0.02793 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02935 0.03254 0.14730 Eigenvalues --- 0.16019 0.16044 0.28000 0.35240 0.40454 Eigenvalues --- 0.46456 0.55471 0.61226 0.955391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.81702316D-05 EMin= 2.79284632D-02 Quartic linear search produced a step of -0.16371. Iteration 1 RMS(Cart)= 0.00673307 RMS(Int)= 0.00001704 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 3 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 2.48150 -0.00077 0.00112 -0.00202 -0.00091 2.48059 R2 2.41310 -0.00208 0.00153 -0.00292 -0.00139 2.41171 R3 2.05512 0.00024 -0.00078 0.00119 0.00041 2.05553 R4 1.90575 -0.00052 -0.00043 -0.00033 -0.00076 1.90499 R5 1.97432 -0.00051 -0.00159 0.00075 -0.00084 1.97348 R6 2.88750 -0.02820 0.00000 0.00000 0.00000 2.88750 A1 2.09914 -0.00435 -0.00504 -0.00735 -0.01239 2.08676 A2 2.14391 0.00198 0.00382 0.00163 0.00544 2.14935 A3 2.04014 0.00236 0.00123 0.00572 0.00694 2.04708 A4 2.16898 -0.00059 -0.00018 -0.00258 -0.00276 2.16622 A5 1.87769 0.00021 0.00163 -0.00101 0.00062 1.87831 A6 2.23651 0.00038 -0.00144 0.00359 0.00215 2.23866 A7 1.90491 0.00049 0.00752 -0.00144 0.00607 1.91099 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.014433 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-4.599171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005077 -0.000000 -0.004820 2 7 0 -0.001596 -0.000000 1.307835 3 1 0 0.830120 -0.000000 1.877458 4 1 0 -0.998522 0.000000 1.618878 5 8 0 -1.101791 0.000000 -0.640103 6 8 0 -2.261004 -0.000000 0.355391 7 1 0 0.918802 -0.000000 -0.594972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312672 0.000000 3 H 2.055155 1.008077 0.000000 4 H 1.908823 1.044323 1.846834 0.000000 5 O 1.276222 2.237162 3.173388 2.261341 0.000000 6 O 2.294531 2.451954 3.445538 1.786130 1.528000 7 H 1.087737 2.113718 2.474019 2.928696 2.021096 6 7 6 O 0.000000 7 H 3.318788 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): 17.2573523 8.0254426 5.4779502 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3584926976 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= 66 RedAO= T EigKep= 4.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000167 0.000000 0.001869 Rot= 1.000000 -0.000000 -0.000823 -0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.967215940 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0091 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 0.000597733 0.000000001 -0.000494831 2 7 0.000241182 -0.000000000 0.000776566 3 1 0.000068372 -0.000000000 -0.000195981 4 1 -0.000539823 -0.000000000 -0.000102481 5 8 -0.022093232 -0.000000001 0.018712232 6 8 0.021851330 0.000000001 -0.018682760 7 1 -0.000125562 -0.000000000 -0.000012745 ------------------------------------------------------------------- Cartesian Forces: Max 0.022093232 RMS 0.008908019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028749340 RMS 0.006599352 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -4.88D-05 DEPred=-4.60D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.2273D-01 5.0653D-02 Trust test= 1.06D+00 RLast= 1.69D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62648 R2 -0.00954 0.80698 R3 0.00277 0.00176 0.35251 R4 0.00366 0.00926 -0.00118 0.46527 R5 0.02548 0.04939 -0.00872 0.00330 0.41339 R6 0.00251 0.04213 -0.00333 -0.00283 -0.00951 A1 0.02830 0.10574 -0.01044 0.00554 0.03191 A2 -0.00771 -0.05990 0.00374 -0.00560 -0.01852 A3 -0.00280 -0.05210 0.00103 -0.00739 -0.03254 A4 -0.00005 -0.00454 0.00068 0.00031 0.00649 A5 -0.01107 -0.03039 0.00422 -0.00185 -0.00035 A6 0.01112 0.03493 -0.00490 0.00154 -0.00614 A7 -0.04510 0.13341 0.00661 0.00960 0.03281 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.43314 A1 -0.00118 0.30929 A2 0.00290 -0.05630 0.20019 A3 0.00004 -0.07063 0.04458 0.20420 A4 -0.00302 -0.00006 -0.00137 -0.00033 0.15928 A5 0.00065 -0.02029 0.01201 0.01845 -0.00278 A6 0.00237 0.02035 -0.01064 -0.01813 0.00350 A7 0.09096 0.14285 -0.08190 -0.06243 -0.01042 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16100 A6 0.00179 0.15471 A7 -0.03048 0.04090 0.55937 D1 0.00000 0.00000 -0.00000 0.02793 D2 -0.00000 -0.00000 0.00000 -0.00000 0.02793 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02935 0.03254 0.13832 Eigenvalues --- 0.15848 0.16115 0.25693 0.35230 0.40417 Eigenvalues --- 0.46425 0.54366 0.63900 0.951431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79460765D-06 EMin= 2.79284632D-02 Quartic linear search produced a step of 0.06957. Iteration 1 RMS(Cart)= 0.00149670 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000001 Iteration 3 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 2.48059 0.00048 -0.00006 0.00080 0.00074 2.48133 R2 2.41171 0.00020 -0.00010 0.00044 0.00035 2.41206 R3 2.05553 -0.00010 0.00003 -0.00029 -0.00026 2.05526 R4 1.90499 -0.00005 -0.00005 -0.00006 -0.00011 1.90488 R5 1.97348 0.00048 -0.00006 0.00139 0.00133 1.97482 R6 2.88750 -0.02875 0.00000 0.00000 0.00000 2.88750 A1 2.08676 -0.00041 -0.00086 -0.00074 -0.00160 2.08515 A2 2.14935 0.00029 0.00038 0.00089 0.00127 2.15062 A3 2.04708 0.00012 0.00048 -0.00015 0.00033 2.04741 A4 2.16622 -0.00008 -0.00019 -0.00044 -0.00063 2.16558 A5 1.87831 -0.00021 0.00004 -0.00162 -0.00158 1.87673 A6 2.23866 0.00030 0.00015 0.00207 0.00221 2.24087 A7 1.91099 -0.00018 0.00042 -0.00047 -0.00005 1.91094 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-1.613014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005830 0.000000 -0.005039 2 7 0 -0.001787 0.000000 1.308001 3 1 0 0.829832 0.000000 1.877659 4 1 0 -1.000100 -0.000000 1.616961 5 8 0 -1.101758 -0.000000 -0.639435 6 8 0 -2.260041 0.000000 0.357142 7 1 0 0.919110 -0.000000 -0.595621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313062 0.000000 3 H 2.055123 1.008018 0.000000 4 H 1.908606 1.045029 1.848409 0.000000 5 O 1.276405 2.236614 3.172822 2.258685 0.000000 6 O 2.294634 2.450274 3.443732 1.781739 1.528000 7 H 1.087597 2.114670 2.474891 2.928974 2.021342 6 7 6 O 0.000000 7 H 3.318848 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): 17.2449663 8.0336686 5.4805311 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3675735972 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= 66 RedAO= T EigKep= 4.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000377 -0.000000 0.000487 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.967218255 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0091 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 0.000234091 -0.000000002 0.000203681 2 7 0.000336757 0.000000000 0.000177039 3 1 0.000075908 -0.000000000 -0.000089304 4 1 -0.000363815 0.000000001 -0.000114102 5 8 -0.022035627 0.000000001 0.018610323 6 8 0.021809101 -0.000000001 -0.018758890 7 1 -0.000056415 0.000000001 -0.000028746 ------------------------------------------------------------------- Cartesian Forces: Max 0.022035627 RMS 0.008890471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028766890 RMS 0.006600662 Search for a local minimum. Step number 5 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -2.32D-06 DEPred=-1.61D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-03 DXNew= 3.2273D-01 1.1473D-02 Trust test= 1.44D+00 RLast= 3.82D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68378 R2 -0.05771 0.82577 R3 0.00080 0.00749 0.35183 R4 -0.00604 0.01799 -0.00084 0.46699 R5 0.00401 0.02236 -0.00210 0.00564 0.35625 R6 0.00724 0.04122 -0.00394 -0.00330 -0.00980 A1 -0.01616 0.16518 -0.01162 0.01428 0.06130 A2 0.00916 -0.09432 0.00596 -0.00925 -0.03726 A3 0.02645 -0.08166 0.00025 -0.01295 -0.03575 A4 -0.00993 0.00713 0.00083 0.00221 0.01334 A5 0.01616 -0.02512 -0.00059 -0.00579 0.03088 A6 -0.00623 0.01799 -0.00024 0.00358 -0.04422 A7 -0.05857 0.15877 0.00532 0.01317 0.04583 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.43316 A1 -0.00384 0.34759 A2 0.00367 -0.06977 0.20213 A3 0.00053 -0.10124 0.05825 0.22354 A4 -0.00328 0.00902 -0.00540 -0.00696 0.16085 A5 0.00167 -0.05121 0.02960 0.02857 -0.00950 A6 0.00162 0.04218 -0.02420 -0.02161 0.00865 A7 0.08859 0.15773 -0.08945 -0.07786 -0.00654 D1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.14755 A6 0.02195 0.12940 A7 -0.04296 0.04949 0.56285 D1 -0.00000 0.00000 0.00000 0.02793 D2 0.00000 -0.00000 -0.00000 -0.00000 0.02793 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 1 -1 0 Eigenvalues --- 0.02793 0.02793 0.02934 0.03254 0.07163 Eigenvalues --- 0.14879 0.16167 0.28054 0.35162 0.37107 Eigenvalues --- 0.46536 0.53312 0.66856 1.063591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.10975298D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31393 -1.31393 Iteration 1 RMS(Cart)= 0.00193364 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.48133 -0.00003 0.00097 -0.00095 0.00002 2.48135 R2 2.41206 0.00027 0.00045 0.00009 0.00055 2.41261 R3 2.05526 -0.00003 -0.00035 0.00020 -0.00014 2.05512 R4 1.90488 0.00001 -0.00015 0.00013 -0.00001 1.90487 R5 1.97482 0.00031 0.00175 0.00019 0.00194 1.97676 R6 2.88750 -0.02877 0.00000 0.00000 -0.00000 2.88750 A1 2.08515 -0.00002 -0.00210 0.00094 -0.00117 2.08399 A2 2.15062 0.00007 0.00167 -0.00050 0.00117 2.15179 A3 2.04741 -0.00005 0.00043 -0.00044 -0.00000 2.04740 A4 2.16558 -0.00001 -0.00083 0.00034 -0.00050 2.16508 A5 1.87673 -0.00021 -0.00208 -0.00098 -0.00305 1.87368 A6 2.24087 0.00022 0.00291 0.00064 0.00355 2.24443 A7 1.91094 -0.00001 -0.00007 -0.00030 -0.00037 1.91057 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.005709 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-1.141148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006501 -0.000000 -0.004848 2 7 0 -0.001730 -0.000000 1.308197 3 1 0 0.829902 -0.000000 1.877826 4 1 0 -1.002107 0.000000 1.613940 5 8 0 -1.101782 0.000000 -0.638615 6 8 0 -2.259000 -0.000000 0.359199 7 1 0 0.919301 -0.000000 -0.596032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313072 0.000000 3 H 2.054860 1.008012 0.000000 4 H 1.907293 1.046055 1.850916 0.000000 5 O 1.276696 2.236111 3.172361 2.254759 0.000000 6 O 2.294564 2.448645 3.442025 1.775994 1.528000 7 H 1.087521 2.115275 2.475473 2.928444 2.021532 6 7 6 O 0.000000 7 H 3.318744 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): 17.2380008 8.0415855 5.4835097 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3830583417 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= 66 RedAO= T EigKep= 4.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000409 0.000000 0.000701 Rot= 1.000000 -0.000000 -0.000199 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.967219637 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0091 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 0.000082081 0.000000002 0.000398103 2 7 0.000237775 -0.000000000 -0.000186192 3 1 0.000014367 0.000000000 0.000014127 4 1 -0.000156824 -0.000000001 0.000003836 5 8 -0.021930064 -0.000000003 0.018602155 6 8 0.021772072 0.000000003 -0.018789463 7 1 -0.000019407 -0.000000000 -0.000042566 ------------------------------------------------------------------- Cartesian Forces: Max 0.021930064 RMS 0.008875645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028758764 RMS 0.006598271 Search for a local minimum. Step number 6 out of a maximum of 29 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -1.38D-06 DEPred=-1.14D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-03 DXNew= 3.2273D-01 1.6198D-02 Trust test= 1.21D+00 RLast= 5.40D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70774 R2 -0.05464 0.80379 R3 -0.00265 0.00903 0.35226 R4 -0.00434 0.01403 -0.00067 0.46594 R5 0.02798 -0.01497 -0.00164 0.00241 0.32950 R6 0.00374 0.04696 -0.00437 -0.00268 -0.00922 A1 -0.00590 0.14597 -0.01025 0.00829 0.04930 A2 0.00041 -0.08581 0.00610 -0.00610 -0.03514 A3 0.02215 -0.06890 -0.00083 -0.00978 -0.01972 A4 -0.01446 0.00850 0.00145 0.00182 0.00966 A5 -0.00225 0.00098 0.00008 -0.00214 0.04799 A6 0.01671 -0.00948 -0.00154 0.00032 -0.05765 A7 -0.06380 0.15839 0.00540 0.01181 0.03876 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.43337 A1 -0.00188 0.31735 A2 0.00369 -0.05276 0.19159 A3 -0.00159 -0.08694 0.05059 0.21604 A4 -0.00210 0.00716 -0.00417 -0.00725 0.16183 A5 -0.00018 -0.02893 0.02029 0.01150 -0.00575 A6 0.00228 0.02176 -0.01611 -0.00426 0.00392 A7 0.08938 0.14691 -0.08021 -0.07313 -0.00497 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.13771 A6 0.02805 0.12804 A7 -0.03688 0.04185 0.55969 D1 -0.00000 -0.00000 0.00000 0.02793 D2 0.00000 -0.00000 0.00000 -0.00000 0.02793 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.02793 0.02793 0.02934 0.03254 0.05849 Eigenvalues --- 0.14819 0.16170 0.26011 0.34909 0.35731 Eigenvalues --- 0.46476 0.52698 0.69432 1.008261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.20654139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48158 -0.72623 0.24465 Iteration 1 RMS(Cart)= 0.00054385 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 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 2.48135 -0.00017 -0.00017 -0.00015 -0.00032 2.48103 R2 2.41261 0.00023 0.00018 0.00021 0.00039 2.41300 R3 2.05512 0.00001 -0.00000 0.00002 0.00002 2.05513 R4 1.90487 0.00002 0.00002 0.00000 0.00002 1.90489 R5 1.97676 0.00015 0.00061 0.00032 0.00093 1.97768 R6 2.88750 -0.02876 -0.00000 0.00000 0.00000 2.88750 A1 2.08399 0.00013 -0.00017 0.00017 -0.00000 2.08398 A2 2.15179 -0.00002 0.00025 0.00022 0.00047 2.15226 A3 2.04740 -0.00011 -0.00008 -0.00039 -0.00047 2.04694 A4 2.16508 0.00003 -0.00008 0.00013 0.00005 2.16513 A5 1.87368 -0.00006 -0.00108 0.00004 -0.00104 1.87264 A6 2.24443 0.00003 0.00117 -0.00018 0.00099 2.24542 A7 1.91057 0.00004 -0.00017 -0.00011 -0.00028 1.91029 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.879321D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3131 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.2767 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.008 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0461 -DE/DX = 0.0002 ! ! R6 R(5,6) 1.528 -DE/DX = -0.0288 ! ! A1 A(2,1,5) 119.4037 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 123.2887 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.3077 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.0501 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.3538 -DE/DX = -0.0001 ! ! A6 A(3,2,4) 128.5961 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.4675 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03687350 RMS(Int)= 0.00014447 Iteration 2 RMS(Cart)= 0.00033305 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022925 -0.000000 -0.010205 2 7 0 0.002205 0.000000 1.302535 3 1 0 0.828362 0.000000 1.880096 4 1 0 -1.001812 -0.000000 1.597842 5 8 0 -1.079461 -0.000000 -0.654587 6 8 0 -2.322174 0.000000 0.397101 7 1 0 0.941040 0.000000 -0.593115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312904 0.000000 3 H 2.054742 1.008024 0.000000 4 H 1.906804 1.046545 1.851811 0.000000 5 O 1.276904 2.236142 3.172445 2.253767 0.000000 6 O 2.380208 2.494504 3.482119 1.784695 1.628000 7 H 1.087529 2.115396 2.475776 2.928305 2.021436 6 7 6 O 0.000000 7 H 3.410146 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): 16.2718562 7.8034445 5.2741409 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3389975404 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= 66 RedAO= T EigKep= 4.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.013169 -0.000000 -0.001213 Rot= 0.999998 0.000000 -0.002171 0.000000 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.959894934 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0094 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 -0.011804511 -0.000000000 0.001417719 2 7 0.001264219 -0.000000002 -0.001945783 3 1 -0.000013501 -0.000000001 0.000578992 4 1 -0.001209888 0.000000005 0.001261066 5 8 -0.028404202 0.000000006 0.024947193 6 8 0.038984502 -0.000000007 -0.026223514 7 1 0.001183381 -0.000000001 -0.000035673 ------------------------------------------------------------------- Cartesian Forces: Max 0.038984502 RMS 0.013430876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046699052 RMS 0.011496566 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70774 R2 -0.05464 0.80379 R3 -0.00265 0.00903 0.35226 R4 -0.00434 0.01403 -0.00067 0.46594 R5 0.02798 -0.01497 -0.00164 0.00241 0.32950 R6 0.00374 0.04696 -0.00437 -0.00268 -0.00922 A1 -0.00590 0.14597 -0.01025 0.00829 0.04930 A2 0.00041 -0.08581 0.00610 -0.00610 -0.03514 A3 0.02215 -0.06890 -0.00083 -0.00978 -0.01972 A4 -0.01446 0.00850 0.00145 0.00182 0.00966 A5 -0.00225 0.00098 0.00008 -0.00214 0.04799 A6 0.01671 -0.00948 -0.00154 0.00032 -0.05765 A7 -0.06380 0.15839 0.00540 0.01181 0.03876 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.43337 A1 -0.00188 0.31735 A2 0.00369 -0.05276 0.19159 A3 -0.00159 -0.08694 0.05059 0.21604 A4 -0.00210 0.00716 -0.00417 -0.00725 0.16183 A5 -0.00018 -0.02893 0.02029 0.01150 -0.00575 A6 0.00228 0.02176 -0.01611 -0.00426 0.00392 A7 0.08938 0.14691 -0.08021 -0.07313 -0.00497 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.13771 A6 0.02805 0.12804 A7 -0.03688 0.04185 0.55969 D1 -0.00000 -0.00000 0.00000 0.02793 D2 0.00000 -0.00000 0.00000 -0.00000 0.02793 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02934 0.03254 0.05849 Eigenvalues --- 0.14819 0.16170 0.26011 0.34909 0.35731 Eigenvalues --- 0.46476 0.52698 0.69432 1.008261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.34317155D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01508973 RMS(Int)= 0.00015761 Iteration 2 RMS(Cart)= 0.00015488 RMS(Int)= 0.00000000 Iteration 3 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 2.48103 -0.00011 0.00000 -0.00388 -0.00388 2.47715 R2 2.41300 -0.00849 0.00000 -0.00906 -0.00906 2.40394 R3 2.05513 0.00102 0.00000 0.00440 0.00440 2.05954 R4 1.90489 0.00032 0.00000 0.00124 0.00124 1.90613 R5 1.97768 0.00152 0.00000 0.00408 0.00408 1.98177 R6 3.07647 -0.04670 0.00000 0.00000 0.00000 3.07647 A1 2.08398 0.00018 0.00000 0.01686 0.01686 2.10084 A2 2.15226 -0.00071 0.00000 -0.01646 -0.01646 2.13580 A3 2.04694 0.00053 0.00000 -0.00040 -0.00040 2.04654 A4 2.16513 0.00004 0.00000 -0.00208 -0.00208 2.16305 A5 1.87264 0.00084 0.00000 0.00154 0.00154 1.87417 A6 2.24542 -0.00088 0.00000 0.00054 0.00054 2.24596 A7 1.91029 -0.01589 0.00000 -0.03338 -0.03338 1.87691 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015894 0.000450 NO RMS Force 0.004285 0.000300 NO Maximum Displacement 0.044629 0.001800 NO RMS Displacement 0.015174 0.001200 NO Predicted change in Energy=-3.177342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012387 0.000000 -0.011160 2 7 0 -0.003607 -0.000000 1.299593 3 1 0 0.826349 -0.000000 1.872840 4 1 0 -1.008169 0.000000 1.600655 5 8 0 -1.077236 0.000000 -0.667650 6 8 0 -2.298557 -0.000000 0.408807 7 1 0 0.939919 -0.000000 -0.583418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310850 0.000000 3 H 2.052313 1.008682 0.000000 4 H 1.907742 1.048706 1.854601 0.000000 5 O 1.272108 2.241143 3.174544 2.269356 0.000000 6 O 2.348795 2.461767 3.450860 1.756588 1.628000 7 H 1.089860 2.106174 2.458882 2.926640 2.018913 6 7 6 O 0.000000 7 H 3.387069 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): 16.1082745 7.9839519 5.3381405 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7517809355 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= 66 RedAO= T EigKep= 4.54D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.004413 0.000000 -0.004800 Rot= 1.000000 -0.000000 -0.000939 -0.000000 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.960218403 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0093 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 -0.000032802 0.000000005 -0.000561939 2 7 0.000235755 0.000000006 0.001049538 3 1 0.000059042 0.000000004 -0.000165653 4 1 -0.000183901 -0.000000019 -0.000108599 5 8 -0.032800411 -0.000000025 0.028609501 6 8 0.032751780 0.000000028 -0.028832837 7 1 -0.000029462 0.000000000 0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.032800411 RMS 0.013451737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043635215 RMS 0.010012675 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-04 DEPred=-3.18D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 3.2273D-01 1.2769D-01 Trust test= 1.02D+00 RLast= 4.26D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70895 R2 -0.04396 0.80872 R3 -0.00395 0.00825 0.35237 R4 -0.00480 0.01329 -0.00057 0.46599 R5 0.02631 -0.01350 -0.00179 0.00244 0.32886 R6 0.00744 0.04115 -0.00374 -0.00266 -0.00734 A1 -0.00583 0.14863 -0.01057 0.00819 0.04884 A2 0.00115 -0.08681 0.00621 -0.00611 -0.03479 A3 0.02134 -0.07062 -0.00060 -0.00968 -0.01959 A4 -0.01467 0.00697 0.00164 0.00189 0.00989 A5 -0.00342 -0.00066 0.00030 -0.00202 0.04803 A6 0.01809 -0.00630 -0.00194 0.00013 -0.05792 A7 -0.04432 0.16267 0.00454 0.01063 0.04230 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.42813 A1 -0.00079 0.31731 A2 0.00270 -0.05255 0.19140 A3 -0.00173 -0.08712 0.05055 0.21625 A4 -0.00260 0.00715 -0.00428 -0.00713 0.16187 A5 -0.00002 -0.02919 0.02030 0.01176 -0.00558 A6 0.00262 0.02205 -0.01603 -0.00464 0.00371 A7 0.07675 0.15188 -0.08244 -0.07600 -0.00774 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.13799 A6 0.02759 0.12870 A7 -0.03942 0.04717 0.55863 D1 -0.00000 0.00000 0.00000 0.02793 D2 0.00000 -0.00000 0.00000 -0.00000 0.02793 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02936 0.03254 0.05859 Eigenvalues --- 0.14757 0.16155 0.25670 0.34911 0.35651 Eigenvalues --- 0.46500 0.52756 0.70144 1.010751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94316931D-06 EMin= 2.79284632D-02 Quartic linear search produced a step of 0.00608. Iteration 1 RMS(Cart)= 0.00080576 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000083 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 2.47715 0.00077 -0.00002 0.00097 0.00094 2.47809 R2 2.40394 0.00016 -0.00006 0.00043 0.00038 2.40431 R3 2.05954 -0.00003 0.00003 -0.00007 -0.00005 2.05949 R4 1.90613 -0.00005 0.00001 -0.00011 -0.00011 1.90603 R5 1.98177 0.00015 0.00002 0.00118 0.00121 1.98297 R6 3.07647 -0.04364 0.00000 0.00000 0.00000 3.07647 A1 2.10084 0.00021 0.00010 0.00015 0.00025 2.10110 A2 2.13580 -0.00010 -0.00010 0.00027 0.00017 2.13597 A3 2.04654 -0.00011 -0.00000 -0.00042 -0.00043 2.04611 A4 2.16305 -0.00011 -0.00001 -0.00087 -0.00088 2.16217 A5 1.87417 -0.00010 0.00001 -0.00185 -0.00184 1.87233 A6 2.24596 0.00021 0.00000 0.00272 0.00272 2.24868 A7 1.87691 -0.00008 -0.00020 -0.00053 -0.00073 1.87617 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.002005 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-9.853584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012402 -0.000000 -0.011003 2 7 0 -0.003521 0.000000 1.300249 3 1 0 0.826927 0.000000 1.872687 4 1 0 -1.009230 -0.000000 1.599701 5 8 0 -1.077265 -0.000000 -0.667808 6 8 0 -2.298007 0.000000 0.409305 7 1 0 0.939780 0.000000 -0.583463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.311349 0.000000 3 H 2.052251 1.008627 0.000000 4 H 1.907380 1.049343 1.856339 0.000000 5 O 1.272308 2.241914 3.174911 2.268529 0.000000 6 O 2.348329 2.461391 3.450608 1.754419 1.628000 7 H 1.089836 2.106702 2.458742 2.926576 2.018808 6 7 6 O 0.000000 7 H 3.386570 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): 16.1001418 7.9858367 5.3380892 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7433139751 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= 66 RedAO= T EigKep= 4.55D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000228 -0.000000 0.000358 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.960219468 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0093 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 -0.000033852 0.000000008 -0.000179251 2 7 -0.000083114 -0.000000015 0.000182502 3 1 0.000032425 -0.000000009 -0.000045024 4 1 0.000036175 0.000000031 -0.000034247 5 8 -0.032644243 0.000000027 0.028909692 6 8 0.032694594 -0.000000039 -0.028858614 7 1 -0.000001985 -0.000000003 0.000024942 ------------------------------------------------------------------- Cartesian Forces: Max 0.032694594 RMS 0.013457610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043609356 RMS 0.010004738 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-9.85D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-03 DXNew= 3.2273D-01 1.1575D-02 Trust test= 1.08D+00 RLast= 3.86D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65337 R2 -0.02173 0.82213 R3 0.00224 0.00874 0.35207 R4 -0.00415 0.01122 -0.00088 0.46613 R5 0.03939 -0.00199 -0.00104 0.00094 0.33828 R6 0.01044 0.03999 -0.00406 -0.00270 -0.00799 A1 -0.01318 0.15724 -0.00900 0.00782 0.05480 A2 0.00927 -0.08910 0.00543 -0.00628 -0.03598 A3 0.01475 -0.07795 -0.00119 -0.00880 -0.02549 A4 0.00805 0.00823 0.00048 0.00079 0.01228 A5 -0.00307 -0.00547 -0.00036 -0.00165 0.04445 A6 -0.00498 -0.00276 -0.00012 0.00086 -0.05673 A7 -0.05212 0.15407 0.00391 0.01166 0.03552 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00001 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00001 0.00000 -0.00000 -0.00000 0.00000 D5 0.00001 0.00000 -0.00000 -0.00000 0.00000 D6 0.00001 0.00001 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42796 A1 -0.00037 0.31777 A2 0.00226 -0.05123 0.19026 A3 -0.00141 -0.09051 0.05108 0.21991 A4 -0.00379 0.01277 -0.00715 -0.00904 0.15737 A5 -0.00005 -0.03033 0.02005 0.01388 -0.00788 A6 0.00385 0.01756 -0.01290 -0.00484 0.01052 A7 0.07707 0.14792 -0.08182 -0.07176 -0.00990 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13896 A6 0.02892 0.12057 A7 -0.03694 0.04684 0.56322 D1 -0.00000 0.00000 -0.00000 0.02793 D2 -0.00000 0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02936 0.03254 0.05878 Eigenvalues --- 0.14244 0.15803 0.25816 0.35072 0.36310 Eigenvalues --- 0.46498 0.52722 0.65966 1.014721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.97080139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08204 -0.08204 Iteration 1 RMS(Cart)= 0.00017488 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 2.47809 0.00010 0.00008 0.00010 0.00017 2.47826 R2 2.40431 -0.00007 0.00003 -0.00013 -0.00010 2.40421 R3 2.05949 -0.00001 -0.00000 -0.00003 -0.00004 2.05946 R4 1.90603 0.00000 -0.00001 0.00001 0.00000 1.90603 R5 1.98297 -0.00004 0.00010 -0.00020 -0.00010 1.98287 R6 3.07647 -0.04361 0.00000 0.00000 0.00000 3.07647 A1 2.10110 0.00000 0.00002 0.00005 0.00007 2.10117 A2 2.13597 -0.00002 0.00001 -0.00019 -0.00018 2.13580 A3 2.04611 0.00002 -0.00004 0.00014 0.00010 2.04622 A4 2.16217 -0.00006 -0.00007 -0.00030 -0.00038 2.16179 A5 1.87233 0.00001 -0.00015 0.00016 0.00001 1.87234 A6 2.24868 0.00005 0.00022 0.00014 0.00036 2.24905 A7 1.87617 0.00003 -0.00006 0.00009 0.00003 1.87620 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.812581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3113 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2723 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0086 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0493 -DE/DX = 0.0 ! ! R6 R(5,6) 1.628 -DE/DX = -0.0436 ! ! A1 A(2,1,5) 120.3841 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.3823 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.2336 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8832 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 107.2767 -DE/DX = 0.0 ! ! A6 A(3,2,4) 128.8401 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 107.4968 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03689178 RMS(Int)= 0.00013593 Iteration 2 RMS(Cart)= 0.00032890 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028499 0.000000 -0.016689 2 7 0 0.000231 -0.000000 1.294447 3 1 0 0.825473 -0.000000 1.874368 4 1 0 -1.008196 0.000001 1.584413 5 8 0 -1.054842 0.000000 -0.683773 6 8 0 -2.361388 -0.000001 0.447121 7 1 0 0.961309 -0.000000 -0.580219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.311440 0.000000 3 H 2.052136 1.008629 0.000000 4 H 1.907424 1.049288 1.856452 0.000000 5 O 1.272253 2.241993 3.174849 2.268666 0.000000 6 O 2.434477 2.509024 3.491863 1.767643 1.728000 7 H 1.089817 2.106667 2.458343 2.926531 2.018808 6 7 6 O 0.000000 7 H 3.477893 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): 15.2812923 7.7239937 5.1306733 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.8621909862 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= 66 RedAO= T EigKep= 4.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.013171 0.000001 -0.000838 Rot= 0.999998 -0.000000 -0.001985 -0.000000 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.951017383 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0096 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 -0.009553872 -0.000000029 -0.000914365 2 7 -0.000075864 0.000000032 -0.000828751 3 1 -0.000277885 0.000000015 0.000530229 4 1 -0.000367525 -0.000000054 0.001707589 5 8 -0.033245338 -0.000000032 0.030605336 6 8 0.042440880 0.000000062 -0.031159966 7 1 0.001079604 0.000000006 0.000059928 ------------------------------------------------------------------- Cartesian Forces: Max 0.042440880 RMS 0.015293158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052481998 RMS 0.012586329 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65337 R2 -0.02173 0.82213 R3 0.00224 0.00874 0.35207 R4 -0.00415 0.01122 -0.00088 0.46613 R5 0.03939 -0.00199 -0.00104 0.00094 0.33828 R6 0.01044 0.03999 -0.00406 -0.00270 -0.00799 A1 -0.01318 0.15724 -0.00900 0.00782 0.05480 A2 0.00927 -0.08910 0.00543 -0.00628 -0.03598 A3 0.01475 -0.07795 -0.00119 -0.00880 -0.02549 A4 0.00805 0.00823 0.00048 0.00079 0.01228 A5 -0.00307 -0.00547 -0.00036 -0.00165 0.04445 A6 -0.00498 -0.00276 -0.00012 0.00086 -0.05673 A7 -0.05212 0.15407 0.00391 0.01166 0.03552 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00001 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00001 0.00000 -0.00000 -0.00000 0.00000 D5 0.00001 0.00000 -0.00000 -0.00000 0.00000 D6 0.00001 0.00001 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42796 A1 -0.00037 0.31777 A2 0.00226 -0.05123 0.19026 A3 -0.00141 -0.09051 0.05108 0.21991 A4 -0.00379 0.01277 -0.00715 -0.00904 0.15737 A5 -0.00005 -0.03033 0.02005 0.01388 -0.00788 A6 0.00385 0.01756 -0.01290 -0.00484 0.01052 A7 0.07707 0.14792 -0.08182 -0.07176 -0.00990 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13896 A6 0.02892 0.12057 A7 -0.03694 0.04684 0.56322 D1 -0.00000 0.00000 -0.00000 0.02793 D2 -0.00000 0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02936 0.03254 0.05878 Eigenvalues --- 0.14244 0.15803 0.25816 0.35072 0.36310 Eigenvalues --- 0.46498 0.52722 0.65966 1.014721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77306123D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01386859 RMS(Int)= 0.00011449 Iteration 2 RMS(Cart)= 0.00011262 RMS(Int)= 0.00000000 Iteration 3 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 2.47826 0.00142 0.00000 0.00044 0.00044 2.47870 R2 2.40421 -0.00754 0.00000 -0.00887 -0.00887 2.39534 R3 2.05946 0.00089 0.00000 0.00372 0.00372 2.06318 R4 1.90603 0.00008 0.00000 0.00066 0.00066 1.90669 R5 1.98287 0.00082 0.00000 -0.00219 -0.00219 1.98068 R6 3.26545 -0.05248 0.00000 0.00000 -0.00000 3.26545 A1 2.10117 -0.00028 0.00000 0.01591 0.01591 2.11708 A2 2.13580 -0.00049 0.00000 -0.01661 -0.01661 2.11918 A3 2.04622 0.00077 0.00000 0.00070 0.00070 2.04692 A4 2.16179 -0.00026 0.00000 -0.00352 -0.00352 2.15827 A5 1.87234 0.00166 0.00000 0.01263 0.01263 1.88497 A6 2.24905 -0.00139 0.00000 -0.00911 -0.00911 2.23994 A7 1.87620 -0.01377 0.00000 -0.02683 -0.02683 1.84937 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013767 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.034456 0.001800 NO RMS Displacement 0.013901 0.001200 NO Predicted change in Energy=-2.390361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018171 0.000000 -0.019299 2 7 0 -0.006100 -0.000000 1.292150 3 1 0 0.823221 -0.000001 1.866832 4 1 0 -1.008750 0.000001 1.597558 5 8 0 -1.052539 0.000001 -0.697747 6 8 0 -2.343154 -0.000001 0.451295 7 1 0 0.960237 -0.000000 -0.571122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.311673 0.000000 3 H 2.050754 1.008976 0.000000 4 H 1.915409 1.048132 1.851655 0.000000 5 O 1.267561 2.248271 3.177348 2.295722 0.000000 6 O 2.407762 2.483718 3.468382 1.759134 1.728000 7 H 1.091786 2.098950 2.441801 2.929178 2.016755 6 7 6 O 0.000000 7 H 3.457995 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): 15.1229154 7.8690154 5.1758356 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1381399174 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= 66 RedAO= T EigKep= 4.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.002918 0.000000 -0.006372 Rot= 1.000000 -0.000000 -0.000236 -0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.951262604 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0095 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 -0.000459909 -0.000000014 -0.000303305 2 7 0.000024149 0.000000037 0.000712931 3 1 0.000046755 0.000000019 -0.000101059 4 1 0.000107962 -0.000000074 -0.000243687 5 8 -0.037285699 -0.000000068 0.033161162 6 8 0.037510941 0.000000096 -0.033260618 7 1 0.000055801 0.000000005 0.000034577 ------------------------------------------------------------------- Cartesian Forces: Max 0.037510941 RMS 0.015436700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050132657 RMS 0.011502161 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-2.39D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 3.2273D-01 1.2009D-01 Trust test= 1.03D+00 RLast= 4.00D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65152 R2 -0.01603 0.82047 R3 0.00154 0.00914 0.35200 R4 -0.00416 0.01091 -0.00085 0.46614 R5 0.03920 -0.00479 -0.00074 0.00101 0.33899 R6 0.01252 0.03799 -0.00376 -0.00278 -0.00872 A1 -0.01335 0.15974 -0.00929 0.00777 0.05436 A2 0.00983 -0.09069 0.00563 -0.00628 -0.03595 A3 0.01416 -0.07786 -0.00122 -0.00876 -0.02518 A4 0.00825 0.00816 0.00049 0.00078 0.01219 A5 -0.00379 -0.00877 -0.00002 -0.00153 0.04556 A6 -0.00445 0.00061 -0.00047 0.00075 -0.05775 A7 -0.04155 0.14982 0.00479 0.01111 0.03057 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00001 0.00001 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00001 0.00001 -0.00000 -0.00000 0.00000 D5 0.00001 0.00001 -0.00000 -0.00000 0.00000 D6 0.00001 0.00001 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42684 A1 0.00037 0.31801 A2 0.00167 -0.05116 0.19009 A3 -0.00122 -0.09078 0.05124 0.21991 A4 -0.00387 0.01285 -0.00720 -0.00904 0.15736 A5 -0.00078 -0.03109 0.02022 0.01425 -0.00799 A6 0.00465 0.01823 -0.01302 -0.00521 0.01063 A7 0.07304 0.15243 -0.08477 -0.07147 -0.01008 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.14061 A6 0.02739 0.12198 A7 -0.04266 0.05274 0.55324 D1 -0.00000 0.00000 -0.00000 0.02793 D2 -0.00000 0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02938 0.03254 0.05959 Eigenvalues --- 0.14025 0.15815 0.25160 0.35151 0.36695 Eigenvalues --- 0.46502 0.52707 0.65774 1.010231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49778483D-06 EMin= 2.79284632D-02 Quartic linear search produced a step of 0.02308. Iteration 1 RMS(Cart)= 0.00094353 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000074 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 2.47870 0.00036 0.00001 0.00050 0.00051 2.47921 R2 2.39534 -0.00014 -0.00020 0.00004 -0.00016 2.39518 R3 2.06318 0.00003 0.00009 0.00005 0.00014 2.06332 R4 1.90669 -0.00002 0.00002 -0.00005 -0.00003 1.90665 R5 1.98068 -0.00017 -0.00005 0.00014 0.00009 1.98077 R6 3.26545 -0.05013 -0.00000 0.00000 0.00000 3.26545 A1 2.11708 0.00014 0.00037 0.00033 0.00069 2.11778 A2 2.11918 -0.00013 -0.00038 -0.00041 -0.00079 2.11839 A3 2.04692 -0.00001 0.00002 0.00008 0.00010 2.04702 A4 2.15827 -0.00001 -0.00008 -0.00044 -0.00052 2.15776 A5 1.88497 -0.00020 0.00029 -0.00237 -0.00208 1.88290 A6 2.23994 0.00020 -0.00021 0.00281 0.00260 2.24253 A7 1.84937 -0.00033 -0.00062 -0.00062 -0.00124 1.84813 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-8.741814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017749 -0.000000 -0.019168 2 7 0 -0.006155 0.000000 1.292556 3 1 0 0.823611 0.000000 1.866564 4 1 0 -1.009396 -0.000001 1.596177 5 8 0 -1.052609 -0.000000 -0.698010 6 8 0 -2.342275 0.000001 0.452097 7 1 0 0.960161 0.000000 -0.570548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.311942 0.000000 3 H 2.050707 1.008958 0.000000 4 H 1.914254 1.048179 1.852842 0.000000 5 O 1.267475 2.248870 3.177615 2.294593 0.000000 6 O 2.406617 2.482706 3.467500 1.756556 1.728000 7 H 1.091860 2.098790 2.440934 2.928114 2.016801 6 7 6 O 0.000000 7 H 3.457150 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): 15.1158611 7.8748760 5.1775431 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1481445639 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= 66 RedAO= T EigKep= 4.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000112 -0.000001 0.000196 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.951263395 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0095 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 0.000050707 0.000000032 -0.000057861 2 7 -0.000022537 -0.000000039 0.000051395 3 1 -0.000001881 -0.000000017 -0.000027531 4 1 -0.000010757 0.000000061 0.000040805 5 8 -0.037371299 0.000000030 0.033346609 6 8 0.037356194 -0.000000063 -0.033344899 7 1 -0.000000428 -0.000000004 -0.000008519 ------------------------------------------------------------------- Cartesian Forces: Max 0.037371299 RMS 0.015454988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050073143 RMS 0.011487609 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.91D-07 DEPred=-8.74D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.78D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62287 R2 -0.00962 0.82126 R3 -0.00069 0.00952 0.35183 R4 -0.00058 0.00933 -0.00052 0.46595 R5 0.04442 -0.00298 -0.00051 -0.00062 0.34170 R6 0.01955 0.03625 -0.00320 -0.00362 -0.01014 A1 -0.02400 0.16208 -0.01011 0.00912 0.05626 A2 0.01737 -0.09136 0.00616 -0.00756 -0.03606 A3 0.01841 -0.08004 -0.00082 -0.00888 -0.02751 A4 0.01662 0.00342 0.00131 0.00068 0.00711 A5 -0.00355 -0.00344 -0.00032 -0.00332 0.05213 A6 -0.01307 0.00001 -0.00099 0.00265 -0.05924 A7 -0.03409 0.15609 0.00491 0.00747 0.03946 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00002 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 0.00001 0.00000 0.00000 -0.00000 -0.00000 D5 0.00001 0.00000 0.00000 -0.00000 -0.00000 D6 0.00002 0.00000 0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.42511 A1 0.00298 0.31405 A2 -0.00023 -0.04837 0.18854 A3 -0.00220 -0.08918 0.04959 0.21993 A4 -0.00578 0.01600 -0.01063 -0.00878 0.15835 A5 -0.00110 -0.03106 0.02244 0.01141 -0.01448 A6 0.00687 0.01506 -0.01181 -0.00263 0.01613 A7 0.07071 0.15507 -0.08321 -0.07684 -0.02213 D1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00001 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15257 A6 0.02191 0.12196 A7 -0.02421 0.04634 0.57917 D1 -0.00000 0.00000 -0.00001 0.02793 D2 -0.00001 0.00001 -0.00002 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00001 0.00001 -0.00001 0.00000 0.00000 D5 -0.00001 0.00001 -0.00001 0.00000 0.00000 D6 -0.00001 0.00001 -0.00002 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 1 0 Eigenvalues --- 0.02793 0.02793 0.02938 0.03254 0.06454 Eigenvalues --- 0.13273 0.16556 0.25847 0.35176 0.36618 Eigenvalues --- 0.46560 0.53578 0.63417 1.021181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.56877593D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88822 0.11178 Iteration 1 RMS(Cart)= 0.00036319 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 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 2.47921 0.00006 -0.00006 0.00019 0.00013 2.47934 R2 2.39518 0.00001 0.00002 -0.00006 -0.00005 2.39513 R3 2.06332 0.00000 -0.00002 0.00003 0.00002 2.06333 R4 1.90665 -0.00002 0.00000 -0.00004 -0.00004 1.90662 R5 1.98077 0.00002 -0.00001 -0.00011 -0.00012 1.98065 R6 3.26545 -0.05007 -0.00000 0.00000 -0.00000 3.26545 A1 2.11778 0.00003 -0.00008 0.00021 0.00013 2.11791 A2 2.11839 -0.00001 0.00009 -0.00015 -0.00006 2.11833 A3 2.04702 -0.00002 -0.00001 -0.00005 -0.00007 2.04695 A4 2.15776 -0.00005 0.00006 -0.00032 -0.00026 2.15749 A5 1.88290 0.00006 0.00023 0.00029 0.00052 1.88342 A6 2.24253 -0.00001 -0.00029 0.00003 -0.00026 2.24227 A7 1.84813 0.00007 0.00014 -0.00000 0.00014 1.84827 D1 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.520958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3119 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2675 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.009 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0482 -DE/DX = 0.0 ! ! R6 R(5,6) 1.728 -DE/DX = -0.0501 ! ! A1 A(2,1,5) 121.3396 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3748 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6303 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 107.8819 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 128.4877 -DE/DX = 0.0 ! ! A7 A(1,5,6) 105.8902 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03691315 RMS(Int)= 0.00012803 Iteration 2 RMS(Cart)= 0.00032387 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033832 0.000000 -0.024907 2 7 0 -0.002283 -0.000000 1.286608 3 1 0 0.822241 -0.000001 1.868086 4 1 0 -1.008091 0.000001 1.581386 5 8 0 -1.030051 0.000000 -0.713807 6 8 0 -2.405939 -0.000001 0.489737 7 1 0 0.981377 -0.000000 -0.567434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312012 0.000000 3 H 2.050613 1.008939 0.000000 4 H 1.914623 1.048114 1.852650 0.000000 5 O 1.267450 2.248992 3.177602 2.295298 0.000000 6 O 2.493459 2.532304 3.510127 1.773606 1.828000 7 H 1.091869 2.098823 2.440713 2.928380 2.016747 6 7 6 O 0.000000 7 H 3.548453 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): 14.4351393 7.5872601 4.9732618 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.4033893138 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= 66 RedAO= T EigKep= 4.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.013007 0.000001 -0.000443 Rot= 0.999998 -0.000000 -0.001825 -0.000000 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.941428327 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0097 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 -0.007727073 -0.000000053 -0.002423726 2 7 -0.001014227 0.000000048 -0.000265537 3 1 -0.000447093 0.000000020 0.000525049 4 1 0.000184793 -0.000000069 0.001885140 5 8 -0.034329115 -0.000000028 0.032565065 6 8 0.042352377 0.000000072 -0.032422493 7 1 0.000980338 0.000000009 0.000136502 ------------------------------------------------------------------- Cartesian Forces: Max 0.042352377 RMS 0.015668649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053223125 RMS 0.012645174 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62287 R2 -0.00962 0.82126 R3 -0.00069 0.00952 0.35183 R4 -0.00058 0.00933 -0.00052 0.46595 R5 0.04442 -0.00298 -0.00051 -0.00062 0.34170 R6 0.01955 0.03625 -0.00320 -0.00362 -0.01014 A1 -0.02400 0.16208 -0.01011 0.00912 0.05626 A2 0.01737 -0.09136 0.00616 -0.00756 -0.03606 A3 0.01841 -0.08004 -0.00082 -0.00888 -0.02751 A4 0.01662 0.00342 0.00131 0.00068 0.00711 A5 -0.00355 -0.00344 -0.00032 -0.00332 0.05213 A6 -0.01307 0.00001 -0.00099 0.00265 -0.05924 A7 -0.03409 0.15609 0.00491 0.00747 0.03946 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00002 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 0.00001 0.00000 0.00000 -0.00000 -0.00000 D5 0.00001 0.00000 0.00000 -0.00000 -0.00000 D6 0.00002 0.00000 0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.42511 A1 0.00298 0.31405 A2 -0.00023 -0.04837 0.18854 A3 -0.00220 -0.08918 0.04959 0.21993 A4 -0.00578 0.01600 -0.01063 -0.00878 0.15835 A5 -0.00110 -0.03106 0.02244 0.01141 -0.01448 A6 0.00687 0.01506 -0.01181 -0.00263 0.01613 A7 0.07071 0.15507 -0.08321 -0.07684 -0.02213 D1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00001 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00001 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15257 A6 0.02191 0.12196 A7 -0.02421 0.04634 0.57917 D1 -0.00000 0.00000 -0.00001 0.02793 D2 -0.00001 0.00001 -0.00002 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00001 0.00001 -0.00001 0.00000 0.00000 D5 -0.00001 0.00001 -0.00001 0.00000 0.00000 D6 -0.00001 0.00001 -0.00002 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02938 0.03254 0.06454 Eigenvalues --- 0.13273 0.16556 0.25847 0.35176 0.36618 Eigenvalues --- 0.46560 0.53578 0.63417 1.021181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89841221D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01417995 RMS(Int)= 0.00012986 Iteration 2 RMS(Cart)= 0.00012889 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 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 2.47934 0.00218 0.00000 0.00352 0.00352 2.48286 R2 2.39513 -0.00681 0.00000 -0.00862 -0.00862 2.38652 R3 2.06333 0.00078 0.00000 0.00348 0.00348 2.06681 R4 1.90662 -0.00006 0.00000 0.00008 0.00008 1.90670 R5 1.98065 0.00035 0.00000 -0.00612 -0.00612 1.97453 R6 3.45442 -0.05322 0.00000 0.00000 0.00000 3.45442 A1 2.11791 -0.00084 0.00000 0.01498 0.01498 2.13289 A2 2.11833 -0.00021 0.00000 -0.01635 -0.01635 2.10198 A3 2.04695 0.00104 0.00000 0.00136 0.00136 2.04832 A4 2.15749 -0.00036 0.00000 -0.00474 -0.00474 2.15275 A5 1.88342 0.00202 0.00000 0.01854 0.01854 1.90196 A6 2.24227 -0.00166 0.00000 -0.01380 -0.01380 2.22847 A7 1.84827 -0.01203 0.00000 -0.02232 -0.02232 1.82595 D1 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.012029 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.035331 0.001800 NO RMS Displacement 0.014171 0.001200 NO Predicted change in Energy=-1.952495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023827 0.000001 -0.028454 2 7 0 -0.008830 -0.000000 1.285012 3 1 0 0.820018 -0.000004 1.860387 4 1 0 -1.005072 0.000008 1.600082 5 8 0 -1.027698 0.000002 -0.727874 6 8 0 -2.391471 -0.000006 0.489381 7 1 0 0.980312 -0.000001 -0.558866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313872 0.000000 3 H 2.049790 1.008982 0.000000 4 H 1.926335 1.044877 1.843560 0.000000 5 O 1.262891 2.256060 3.180118 2.328066 0.000000 6 O 2.470185 2.511972 3.491893 1.776445 1.828000 7 H 1.093710 2.092436 2.424557 2.933055 2.015111 6 7 6 O 0.000000 7 H 3.530969 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): 14.2819582 7.7079208 5.0061304 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.5886416101 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= 66 RedAO= T EigKep= 4.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001898 0.000003 -0.006992 Rot= 1.000000 -0.000001 0.000186 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.941624486 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0096 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 -0.000348841 -0.000000364 0.000013093 2 7 -0.000096929 0.000000348 -0.000158810 3 1 0.000070112 0.000000146 0.000064578 4 1 0.000012011 -0.000000490 -0.000240883 5 8 -0.038063406 -0.000000182 0.034207661 6 8 0.038397170 0.000000487 -0.033988575 7 1 0.000029883 0.000000054 0.000102936 ------------------------------------------------------------------- Cartesian Forces: Max 0.038397170 RMS 0.015809563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051277865 RMS 0.011766747 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 3.2273D-01 1.2313D-01 Trust test= 1.00D+00 RLast= 4.10D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62703 R2 -0.01323 0.80851 R3 0.00018 0.00980 0.35194 R4 -0.00125 0.01084 -0.00073 0.46600 R5 0.04528 -0.00402 -0.00031 -0.00074 0.34187 R6 0.01705 0.03679 -0.00362 -0.00312 -0.01069 A1 -0.02221 0.15492 -0.00937 0.00916 0.05653 A2 0.01628 -0.08911 0.00584 -0.00746 -0.03626 A3 0.01711 -0.07324 -0.00146 -0.00901 -0.02767 A4 0.01522 0.00584 0.00094 0.00083 0.00685 A5 0.00031 -0.00677 0.00049 -0.00395 0.05292 A6 -0.01553 0.00093 -0.00143 0.00312 -0.05977 A7 -0.04029 0.13315 0.00548 0.01013 0.03765 D1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 0.00001 0.00001 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00001 0.00001 -0.00000 0.00000 -0.00000 D5 0.00001 0.00001 -0.00000 -0.00000 -0.00000 D6 0.00001 0.00001 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.42644 A1 0.00133 0.31283 A2 0.00056 -0.04838 0.18872 A3 -0.00083 -0.08774 0.04946 0.21831 A4 -0.00481 0.01583 -0.01036 -0.00877 0.15873 A5 -0.00341 -0.02940 0.02143 0.01020 -0.01577 A6 0.00823 0.01357 -0.01107 -0.00143 0.01704 A7 0.07153 0.14240 -0.07926 -0.06479 -0.01789 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00000 0.00001 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00001 -0.00000 -0.00000 0.00000 D5 0.00000 0.00001 -0.00000 -0.00000 0.00000 D6 0.00000 0.00001 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15613 A6 0.01964 0.12332 A7 -0.02994 0.04784 0.53791 D1 -0.00001 0.00000 0.00000 0.02793 D2 -0.00002 0.00001 -0.00000 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00001 0.00001 -0.00000 0.00000 0.00000 D5 -0.00001 0.00001 -0.00000 0.00000 0.00000 D6 -0.00002 0.00001 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02940 0.03254 0.06711 Eigenvalues --- 0.13368 0.16718 0.25785 0.35199 0.36573 Eigenvalues --- 0.46505 0.52423 0.63850 0.977791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48496975D-06 EMin= 2.79284632D-02 Quartic linear search produced a step of 0.00841. Iteration 1 RMS(Cart)= 0.00279650 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 3 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 2.48286 -0.00034 0.00003 -0.00076 -0.00073 2.48213 R2 2.38652 -0.00040 -0.00007 0.00011 0.00004 2.38656 R3 2.06681 -0.00002 0.00003 -0.00009 -0.00006 2.06675 R4 1.90670 0.00009 0.00000 0.00023 0.00023 1.90693 R5 1.97453 -0.00008 -0.00005 0.00137 0.00132 1.97585 R6 3.45442 -0.05128 0.00000 0.00000 -0.00000 3.45442 A1 2.13289 -0.00042 0.00013 -0.00128 -0.00115 2.13173 A2 2.10198 0.00010 -0.00014 0.00040 0.00027 2.10224 A3 2.04832 0.00032 0.00001 0.00088 0.00089 2.04921 A4 2.15275 0.00016 -0.00004 0.00045 0.00041 2.15317 A5 1.90196 -0.00030 0.00016 -0.00346 -0.00331 1.89865 A6 2.22847 0.00014 -0.00012 0.00301 0.00289 2.23137 A7 1.82595 -0.00073 -0.00019 -0.00131 -0.00150 1.82445 D1 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D5 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D6 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.007725 0.001800 NO RMS Displacement 0.002797 0.001200 NO Predicted change in Energy=-1.757315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024194 -0.000001 -0.028523 2 7 0 -0.009147 0.000000 1.284538 3 1 0 0.819259 0.000004 1.860763 4 1 0 -1.007255 -0.000008 1.595994 5 8 0 -1.027788 -0.000003 -0.727296 6 8 0 -2.388967 0.000006 0.492859 7 1 0 0.980790 0.000001 -0.558668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313484 0.000000 3 H 2.049763 1.009104 0.000000 4 H 1.924303 1.045573 1.845604 0.000000 5 O 1.262913 2.255018 3.179565 2.323381 0.000000 6 O 2.468842 2.508047 3.487675 1.768060 1.828000 7 H 1.093678 2.092220 2.424818 2.931705 2.015644 6 7 6 O 0.000000 7 H 3.530010 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): 14.2741173 7.7264738 5.0129832 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.6388097713 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= 66 RedAO= T EigKep= 4.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000549 -0.000006 0.000290 Rot= 1.000000 0.000002 -0.000383 0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.941626006 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0096 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 0.000049535 0.000000470 0.000074958 2 7 0.000132679 -0.000000395 -0.000000139 3 1 -0.000028643 -0.000000162 0.000018633 4 1 -0.000033858 0.000000529 0.000026142 5 8 -0.038232534 0.000000162 0.034127294 6 8 0.038124310 -0.000000519 -0.034230662 7 1 -0.000011489 -0.000000083 -0.000016226 ------------------------------------------------------------------- Cartesian Forces: Max 0.038232534 RMS 0.015813841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051235699 RMS 0.011754429 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.76D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-03 DXNew= 3.2273D-01 1.5367D-02 Trust test= 8.65D-01 RLast= 5.12D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63062 R2 -0.00018 0.84005 R3 -0.00006 0.00983 0.35191 R4 -0.00234 0.00698 -0.00066 0.46633 R5 0.04871 0.00369 -0.00028 -0.00177 0.34361 R6 0.01188 0.03007 -0.00393 -0.00155 -0.01160 A1 -0.01238 0.18090 -0.00948 0.00621 0.06290 A2 0.01255 -0.09759 0.00581 -0.00634 -0.03819 A3 0.00958 -0.09287 -0.00140 -0.00675 -0.03248 A4 0.01773 0.00684 0.00122 0.00008 0.00659 A5 0.00033 -0.00056 0.00015 -0.00397 0.05493 A6 -0.01806 -0.00627 -0.00137 0.00389 -0.06151 A7 -0.02765 0.17135 0.00510 0.00643 0.04791 D1 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 D2 -0.00004 -0.00010 -0.00000 0.00002 -0.00003 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 -0.00002 -0.00006 -0.00000 0.00001 -0.00002 D5 -0.00002 -0.00005 -0.00000 0.00001 -0.00001 D6 -0.00003 -0.00008 -0.00000 0.00001 -0.00002 R6 A1 A2 A3 A4 R6 0.42320 A1 -0.00506 0.33368 A2 0.00167 -0.05538 0.19087 A3 0.00389 -0.10355 0.05476 0.23030 A4 -0.00141 0.01751 -0.01015 -0.00994 0.15586 A5 -0.00864 -0.02545 0.01931 0.00708 -0.01232 A6 0.01005 0.00794 -0.00916 0.00286 0.01646 A7 0.05735 0.17269 -0.09042 -0.08783 -0.01199 D1 0.00000 -0.00003 0.00001 0.00003 0.00001 D2 0.00000 -0.00008 0.00002 0.00006 0.00002 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00005 0.00001 0.00004 0.00001 D5 0.00000 -0.00004 0.00001 0.00004 0.00001 D6 0.00000 -0.00007 0.00002 0.00006 0.00002 A5 A6 A7 D1 D2 A5 0.15358 A6 0.01874 0.12479 A7 -0.02754 0.03953 0.57635 D1 -0.00002 0.00001 -0.00006 0.02793 D2 -0.00005 0.00004 -0.00016 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00003 0.00002 -0.00010 0.00000 0.00000 D5 -0.00003 0.00002 -0.00009 0.00000 0.00000 D6 -0.00005 0.00003 -0.00014 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02941 0.03254 0.06959 Eigenvalues --- 0.13357 0.16443 0.25613 0.35196 0.36437 Eigenvalues --- 0.46618 0.53528 0.64372 1.070551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71019376D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90937 0.09063 Iteration 1 RMS(Cart)= 0.00031182 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 2.48213 0.00004 0.00007 0.00000 0.00007 2.48220 R2 2.38656 0.00015 -0.00000 0.00008 0.00007 2.38663 R3 2.06675 -0.00000 0.00001 -0.00001 -0.00001 2.06674 R4 1.90693 -0.00001 -0.00002 -0.00001 -0.00003 1.90690 R5 1.97585 0.00004 -0.00012 0.00005 -0.00007 1.97577 R6 3.45442 -0.05124 0.00000 0.00000 0.00000 3.45442 A1 2.13173 0.00012 0.00010 0.00008 0.00019 2.13192 A2 2.10224 -0.00004 -0.00002 0.00001 -0.00001 2.10223 A3 2.04921 -0.00008 -0.00008 -0.00009 -0.00017 2.04903 A4 2.15317 0.00003 -0.00004 0.00025 0.00021 2.15337 A5 1.89865 0.00000 0.00030 -0.00013 0.00017 1.89882 A6 2.23137 -0.00003 -0.00026 -0.00012 -0.00038 2.23099 A7 1.82445 0.00014 0.00014 0.00005 0.00019 1.82464 D1 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D2 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D5 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D6 -3.14159 -0.00000 -0.00000 -0.00001 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-4.562336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3135 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2629 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0091 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0456 -DE/DX = 0.0 ! ! R6 R(5,6) 1.828 -DE/DX = -0.0512 ! ! A1 A(2,1,5) 122.1394 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.4497 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.4109 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 123.3673 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.7848 -DE/DX = 0.0 ! ! A6 A(3,2,4) 127.8479 -DE/DX = 0.0 ! ! A7 A(1,5,6) 104.5332 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0005 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0002 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03694096 RMS(Int)= 0.00012071 Iteration 2 RMS(Cart)= 0.00031821 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040295 0.000002 -0.034255 2 7 0 -0.004978 -0.000000 1.278486 3 1 0 0.818021 -0.000005 1.862378 4 1 0 -1.005787 0.000009 1.581017 5 8 0 -1.005193 0.000003 -0.742776 6 8 0 -2.452946 -0.000007 0.530486 7 1 0 1.001673 -0.000001 -0.555669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.313521 0.000000 3 H 2.049896 1.009088 0.000000 4 H 1.924420 1.045535 1.845383 0.000000 5 O 1.262952 2.255200 3.179770 2.323793 0.000000 6 O 2.556400 2.559697 3.531736 1.788263 1.928000 7 H 1.093673 2.092241 2.425011 2.931778 2.015569 6 7 6 O 0.000000 7 H 3.621342 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): 13.7220167 7.4122243 4.8126008 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.0121448084 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= 66 RedAO= T EigKep= 4.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012870 0.000007 -0.000015 Rot= 0.999999 -0.000002 -0.001708 -0.000002 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.931917355 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0097 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 -0.006374586 -0.000000523 -0.003388540 2 7 -0.001596363 0.000000449 0.000066853 3 1 -0.000540675 0.000000171 0.000518751 4 1 0.000474568 -0.000000580 0.001916163 5 8 -0.033175596 -0.000000132 0.032183255 6 8 0.040317669 0.000000532 -0.031495273 7 1 0.000894983 0.000000083 0.000198791 ------------------------------------------------------------------- Cartesian Forces: Max 0.040317669 RMS 0.015140325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051073491 RMS 0.012105187 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63062 R2 -0.00018 0.84005 R3 -0.00006 0.00983 0.35191 R4 -0.00234 0.00698 -0.00066 0.46633 R5 0.04871 0.00369 -0.00028 -0.00177 0.34361 R6 0.01188 0.03007 -0.00393 -0.00155 -0.01160 A1 -0.01238 0.18090 -0.00948 0.00621 0.06290 A2 0.01255 -0.09759 0.00581 -0.00634 -0.03819 A3 0.00958 -0.09287 -0.00140 -0.00675 -0.03248 A4 0.01773 0.00684 0.00122 0.00008 0.00659 A5 0.00033 -0.00056 0.00015 -0.00397 0.05493 A6 -0.01806 -0.00627 -0.00137 0.00389 -0.06151 A7 -0.02765 0.17135 0.00510 0.00643 0.04791 D1 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 D2 -0.00004 -0.00010 -0.00000 0.00002 -0.00003 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 -0.00002 -0.00006 -0.00000 0.00001 -0.00002 D5 -0.00002 -0.00005 -0.00000 0.00001 -0.00001 D6 -0.00003 -0.00008 -0.00000 0.00001 -0.00002 R6 A1 A2 A3 A4 R6 0.42320 A1 -0.00506 0.33368 A2 0.00167 -0.05538 0.19087 A3 0.00389 -0.10355 0.05476 0.23030 A4 -0.00141 0.01751 -0.01015 -0.00994 0.15586 A5 -0.00864 -0.02545 0.01931 0.00708 -0.01232 A6 0.01005 0.00794 -0.00916 0.00286 0.01646 A7 0.05735 0.17269 -0.09042 -0.08783 -0.01199 D1 0.00000 -0.00003 0.00001 0.00003 0.00001 D2 0.00000 -0.00008 0.00002 0.00006 0.00002 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00005 0.00001 0.00004 0.00001 D5 0.00000 -0.00004 0.00001 0.00004 0.00001 D6 0.00000 -0.00007 0.00002 0.00006 0.00002 A5 A6 A7 D1 D2 A5 0.15358 A6 0.01874 0.12479 A7 -0.02754 0.03953 0.57635 D1 -0.00002 0.00001 -0.00006 0.02793 D2 -0.00005 0.00004 -0.00016 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00003 0.00002 -0.00010 0.00000 0.00000 D5 -0.00003 0.00002 -0.00009 0.00000 0.00000 D6 -0.00005 0.00003 -0.00014 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02941 0.03254 0.06959 Eigenvalues --- 0.13357 0.16443 0.25613 0.35196 0.36437 Eigenvalues --- 0.46618 0.53528 0.64372 1.070551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21842501D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01277227 RMS(Int)= 0.00010862 Iteration 2 RMS(Cart)= 0.00010634 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 2.48220 0.00256 0.00000 0.00381 0.00381 2.48601 R2 2.38663 -0.00630 0.00000 -0.00755 -0.00755 2.37908 R3 2.06674 0.00069 0.00000 0.00296 0.00296 2.06970 R4 1.90690 -0.00014 0.00000 0.00004 0.00004 1.90694 R5 1.97577 0.00010 0.00000 -0.00649 -0.00649 1.96929 R6 3.64339 -0.05107 0.00000 0.00000 0.00000 3.64339 A1 2.13192 -0.00135 0.00000 0.01184 0.01184 2.14376 A2 2.10223 0.00006 0.00000 -0.01425 -0.01425 2.08798 A3 2.04903 0.00130 0.00000 0.00241 0.00241 2.05144 A4 2.15337 -0.00036 0.00000 -0.00278 -0.00278 2.15060 A5 1.89882 0.00213 0.00000 0.01790 0.01790 1.91672 A6 2.23099 -0.00177 0.00000 -0.01512 -0.01512 2.21587 A7 1.82464 -0.01085 0.00000 -0.01945 -0.01945 1.80518 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.010847 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.030964 0.001800 NO RMS Displacement 0.012764 0.001200 NO Predicted change in Energy=-1.611479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031836 0.000004 -0.038431 2 7 0 -0.011306 -0.000001 1.276401 3 1 0 0.814301 -0.000012 1.856636 4 1 0 -1.002736 0.000022 1.597402 5 8 0 -1.003108 0.000007 -0.755272 6 8 0 -2.438980 -0.000018 0.531373 7 1 0 1.001080 -0.000003 -0.548443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.315540 0.000000 3 H 2.050252 1.009109 0.000000 4 H 1.935534 1.042101 1.835437 0.000000 5 O 1.258956 2.260833 3.181987 2.352674 0.000000 6 O 2.535667 2.539422 3.512857 1.788635 1.928000 7 H 1.095238 2.086859 2.412321 2.935972 2.014832 6 7 6 O 0.000000 7 H 3.605554 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): 13.5773003 7.5284675 4.8430488 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1842078242 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= 66 RedAO= T EigKep= 4.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001818 0.000005 -0.006975 Rot= 1.000000 -0.000002 -0.000065 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.932082930 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0096 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 -0.000246833 -0.000001369 -0.000208079 2 7 -0.000031708 0.000001106 0.000013748 3 1 0.000062813 0.000000428 -0.000062765 4 1 -0.000279520 -0.000001390 -0.000024108 5 8 -0.036548412 -0.000000290 0.033039593 6 8 0.036999174 0.000001283 -0.032807158 7 1 0.000044486 0.000000232 0.000048769 ------------------------------------------------------------------- Cartesian Forces: Max 0.036999174 RMS 0.015232869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049447887 RMS 0.011347843 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-04 DEPred=-1.61D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 3.2273D-01 1.1251D-01 Trust test= 1.03D+00 RLast= 3.75D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63231 R2 0.00124 0.82420 R3 0.00012 0.01084 0.35189 R4 -0.00253 0.00712 -0.00070 0.46635 R5 0.04657 0.00862 -0.00084 -0.00165 0.34366 R6 0.01105 0.02867 -0.00399 -0.00145 -0.01027 A1 -0.00900 0.17072 -0.00847 0.00606 0.06377 A2 0.01092 -0.09383 0.00538 -0.00624 -0.03816 A3 0.00745 -0.08552 -0.00208 -0.00667 -0.03340 A4 0.01791 0.00570 0.00130 0.00008 0.00686 A5 0.00204 -0.00005 0.00038 -0.00415 0.05313 A6 -0.01995 -0.00565 -0.00168 0.00406 -0.05999 A7 -0.02456 0.14265 0.00700 0.00664 0.05636 D1 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 D2 -0.00005 -0.00006 -0.00001 0.00002 -0.00003 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 -0.00003 -0.00004 -0.00000 0.00001 -0.00002 D5 -0.00003 -0.00004 -0.00000 0.00001 -0.00001 D6 -0.00005 -0.00006 -0.00000 0.00002 -0.00002 R6 A1 A2 A3 A4 R6 0.42359 A1 -0.00727 0.33050 A2 0.00269 -0.05473 0.19090 A3 0.00532 -0.10083 0.05406 0.22808 A4 -0.00155 0.01689 -0.00994 -0.00948 0.15578 A5 -0.00952 -0.02274 0.01794 0.00542 -0.01221 A6 0.01108 0.00585 -0.00800 0.00406 0.01643 A7 0.05454 0.15496 -0.08398 -0.07494 -0.01401 D1 0.00000 -0.00003 0.00001 0.00002 0.00001 D2 0.00001 -0.00008 0.00002 0.00006 0.00002 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 0.00001 -0.00005 0.00001 0.00004 0.00001 D5 0.00001 -0.00004 0.00001 0.00003 0.00001 D6 0.00001 -0.00007 0.00002 0.00005 0.00002 A5 A6 A7 D1 D2 A5 0.15526 A6 0.01695 0.12662 A7 -0.02612 0.04013 0.52453 D1 -0.00003 0.00002 -0.00004 0.02793 D2 -0.00006 0.00005 -0.00010 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00004 0.00003 -0.00007 0.00000 0.00000 D5 -0.00004 0.00003 -0.00006 0.00000 0.00000 D6 -0.00006 0.00004 -0.00009 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02942 0.03254 0.07372 Eigenvalues --- 0.13334 0.16491 0.25865 0.34976 0.35765 Eigenvalues --- 0.46609 0.52567 0.64420 1.013921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56414899D-06 EMin= 2.79284632D-02 Quartic linear search produced a step of 0.03012. Iteration 1 RMS(Cart)= 0.00265930 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 3 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 2.48601 -0.00007 0.00011 -0.00036 -0.00025 2.48576 R2 2.37908 -0.00050 -0.00023 0.00027 0.00004 2.37912 R3 2.06970 0.00002 0.00009 -0.00000 0.00009 2.06979 R4 1.90694 0.00002 0.00000 0.00004 0.00005 1.90699 R5 1.96929 0.00026 -0.00020 0.00251 0.00232 1.97160 R6 3.64339 -0.04945 0.00000 0.00000 -0.00000 3.64339 A1 2.14376 -0.00049 0.00036 -0.00128 -0.00093 2.14284 A2 2.08798 0.00018 -0.00043 0.00086 0.00043 2.08841 A3 2.05144 0.00031 0.00007 0.00042 0.00050 2.05194 A4 2.15060 -0.00004 -0.00008 -0.00080 -0.00088 2.14971 A5 1.91672 -0.00009 0.00054 -0.00285 -0.00231 1.91441 A6 2.21587 0.00013 -0.00046 0.00365 0.00319 2.21906 A7 1.80518 -0.00094 -0.00059 -0.00146 -0.00204 1.80314 D1 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 D2 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00001 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D5 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.006180 0.001800 NO RMS Displacement 0.002660 0.001200 NO Predicted change in Energy=-1.924327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032153 -0.000002 -0.038512 2 7 0 -0.011973 0.000001 1.276157 3 1 0 0.813732 0.000006 1.856297 4 1 0 -1.005548 -0.000011 1.594498 5 8 0 -1.002933 -0.000003 -0.755183 6 8 0 -2.435948 0.000008 0.534644 7 1 0 1.001602 0.000002 -0.548234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.315409 0.000000 3 H 2.049674 1.009133 0.000000 4 H 1.934825 1.043328 1.838020 0.000000 5 O 1.258976 2.260164 3.181209 2.349683 0.000000 6 O 2.533778 2.534856 3.508159 1.780262 1.928000 7 H 1.095284 2.087040 2.411859 2.935976 2.015189 6 7 6 O 0.000000 7 H 3.604077 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): 13.5643209 7.5494814 4.8500780 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2295374467 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= 66 RedAO= T EigKep= 4.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000807 -0.000013 0.000257 Rot= 1.000000 0.000004 -0.000325 0.000004 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.932084555 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0096 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 0.000033204 0.000000756 0.000052983 2 7 -0.000072299 -0.000000590 -0.000042733 3 1 0.000002292 -0.000000223 0.000024808 4 1 0.000106165 0.000000716 -0.000031323 5 8 -0.036725547 0.000000087 0.033043004 6 8 0.036671197 -0.000000618 -0.033053822 7 1 -0.000015012 -0.000000127 0.000007083 ------------------------------------------------------------------- Cartesian Forces: Max 0.036725547 RMS 0.015240863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049368436 RMS 0.011325981 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-06 DEPred=-1.92D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-03 DXNew= 3.2273D-01 1.5649D-02 Trust test= 8.44D-01 RLast= 5.22D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63210 R2 -0.00587 0.82615 R3 0.00049 0.00877 0.35211 R4 -0.00245 0.00947 -0.00081 0.46631 R5 0.05025 -0.00469 0.00093 -0.00276 0.35667 R6 0.00996 0.02942 -0.00433 -0.00108 -0.01263 A1 -0.01522 0.17279 -0.01028 0.00808 0.05238 A2 0.01318 -0.09500 0.00606 -0.00697 -0.03387 A3 0.01145 -0.08596 -0.00097 -0.00798 -0.02652 A4 0.01726 0.00817 0.00098 0.00028 0.00447 A5 0.00131 -0.00134 0.00027 -0.00392 0.05285 A6 -0.01857 -0.00683 -0.00125 0.00364 -0.05732 A7 -0.03793 0.15040 0.00288 0.01103 0.02931 D1 -0.00001 -0.00007 0.00000 0.00000 0.00003 D2 -0.00003 -0.00017 0.00001 0.00001 0.00007 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00002 -0.00010 0.00000 0.00001 0.00004 D5 -0.00001 -0.00009 0.00000 0.00001 0.00003 D6 -0.00002 -0.00015 0.00001 0.00001 0.00006 R6 A1 A2 A3 A4 R6 0.42377 A1 -0.00652 0.33238 A2 0.00235 -0.05573 0.19137 A3 0.00499 -0.10130 0.05444 0.22791 A4 -0.00112 0.01902 -0.01074 -0.01077 0.15622 A5 -0.00966 -0.02396 0.01836 0.00627 -0.01214 A6 0.01078 0.00494 -0.00762 0.00450 0.01592 A7 0.05661 0.16228 -0.08739 -0.07797 -0.00902 D1 -0.00000 -0.00007 0.00002 0.00005 0.00000 D2 -0.00001 -0.00017 0.00005 0.00011 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 -0.00010 0.00003 0.00007 0.00000 D5 -0.00000 -0.00009 0.00003 0.00006 0.00000 D6 -0.00001 -0.00014 0.00005 0.00010 0.00000 A5 A6 A7 D1 D2 A5 0.15492 A6 0.01723 0.12685 A7 -0.02822 0.03723 0.54674 D1 -0.00003 0.00003 -0.00013 0.02793 D2 -0.00007 0.00007 -0.00031 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00004 0.00004 -0.00018 0.00000 0.00000 D5 -0.00004 0.00004 -0.00016 0.00000 0.00000 D6 -0.00006 0.00006 -0.00027 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02942 0.03254 0.07924 Eigenvalues --- 0.13372 0.16441 0.25863 0.35303 0.37364 Eigenvalues --- 0.46555 0.52456 0.64730 1.027481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.53779608D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85351 0.14649 Iteration 1 RMS(Cart)= 0.00031101 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 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 2.48576 -0.00005 0.00004 -0.00008 -0.00005 2.48572 R2 2.37912 0.00005 -0.00001 -0.00002 -0.00002 2.37910 R3 2.06979 -0.00002 -0.00001 -0.00003 -0.00005 2.06974 R4 1.90699 0.00002 -0.00001 0.00004 0.00003 1.90701 R5 1.97160 -0.00011 -0.00034 -0.00012 -0.00046 1.97114 R6 3.64339 -0.04937 0.00000 0.00000 0.00000 3.64339 A1 2.14284 0.00004 0.00014 -0.00006 0.00008 2.14291 A2 2.08841 -0.00002 -0.00006 -0.00001 -0.00007 2.08834 A3 2.05194 -0.00002 -0.00007 0.00007 -0.00000 2.05193 A4 2.14971 0.00002 0.00013 0.00009 0.00022 2.14993 A5 1.91441 -0.00001 0.00034 -0.00009 0.00025 1.91466 A6 2.21906 -0.00001 -0.00047 -0.00000 -0.00047 2.21859 A7 1.80314 0.00012 0.00030 -0.00003 0.00027 1.80341 D1 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D2 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D5 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D6 -3.14158 -0.00000 -0.00000 -0.00001 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.027763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3154 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.259 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0091 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0433 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.928 -DE/DX = -0.0494 ! ! A1 A(2,1,5) 122.7755 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6571 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.5674 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1695 -DE/DX = 0.0 ! ! A5 A(1,2,4) 109.6878 -DE/DX = 0.0 ! ! A6 A(3,2,4) 127.1427 -DE/DX = 0.0 ! ! A7 A(1,5,6) 103.3124 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0007 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0003 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03697575 RMS(Int)= 0.00011394 Iteration 2 RMS(Cart)= 0.00031215 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048248 0.000002 -0.044260 2 7 0 -0.007717 -0.000000 1.269934 3 1 0 0.812613 -0.000005 1.857676 4 1 0 -1.003808 0.000009 1.579490 5 8 0 -0.980276 0.000003 -0.770299 6 8 0 -2.500237 -0.000008 0.572273 7 1 0 1.022263 -0.000001 -0.545147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.315385 0.000000 3 H 2.049784 1.009149 0.000000 4 H 1.934784 1.043084 1.837600 0.000000 5 O 1.258965 2.260182 3.181305 2.349907 0.000000 6 O 2.622001 2.588318 3.553482 1.803825 2.028000 7 H 1.095259 2.086954 2.411952 2.935822 2.015156 6 7 6 O 0.000000 7 H 3.695488 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): 13.1298755 7.2106564 4.6545007 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.7102132686 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= 66 RedAO= T EigKep= 5.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012800 0.000008 0.000429 Rot= 0.999999 -0.000002 -0.001585 -0.000003 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.922907918 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0097 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 -0.005393284 -0.000000616 -0.004039845 2 7 -0.002076376 0.000000499 0.000306611 3 1 -0.000560584 0.000000183 0.000490921 4 1 0.000678339 -0.000000611 0.001850911 5 8 -0.030836369 -0.000000078 0.030614345 6 8 0.037366836 0.000000523 -0.029488039 7 1 0.000821437 0.000000100 0.000265097 ------------------------------------------------------------------- Cartesian Forces: Max 0.037366836 RMS 0.014157186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047526712 RMS 0.011281285 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63210 R2 -0.00587 0.82615 R3 0.00049 0.00877 0.35211 R4 -0.00245 0.00947 -0.00081 0.46631 R5 0.05025 -0.00469 0.00093 -0.00276 0.35667 R6 0.00996 0.02942 -0.00433 -0.00108 -0.01263 A1 -0.01522 0.17279 -0.01028 0.00808 0.05238 A2 0.01318 -0.09500 0.00606 -0.00697 -0.03387 A3 0.01145 -0.08596 -0.00097 -0.00798 -0.02652 A4 0.01726 0.00817 0.00098 0.00028 0.00447 A5 0.00131 -0.00134 0.00027 -0.00392 0.05285 A6 -0.01857 -0.00683 -0.00125 0.00364 -0.05732 A7 -0.03793 0.15040 0.00288 0.01103 0.02931 D1 -0.00001 -0.00007 0.00000 0.00000 0.00003 D2 -0.00003 -0.00017 0.00001 0.00001 0.00007 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00002 -0.00010 0.00000 0.00001 0.00004 D5 -0.00001 -0.00009 0.00000 0.00001 0.00003 D6 -0.00002 -0.00015 0.00001 0.00001 0.00006 R6 A1 A2 A3 A4 R6 0.42377 A1 -0.00652 0.33238 A2 0.00235 -0.05573 0.19137 A3 0.00499 -0.10130 0.05444 0.22791 A4 -0.00112 0.01902 -0.01074 -0.01077 0.15622 A5 -0.00966 -0.02396 0.01836 0.00627 -0.01214 A6 0.01078 0.00494 -0.00762 0.00450 0.01592 A7 0.05661 0.16228 -0.08739 -0.07797 -0.00902 D1 -0.00000 -0.00007 0.00002 0.00005 0.00000 D2 -0.00001 -0.00017 0.00005 0.00011 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 -0.00010 0.00003 0.00007 0.00000 D5 -0.00000 -0.00009 0.00003 0.00006 0.00000 D6 -0.00001 -0.00014 0.00005 0.00010 0.00000 A5 A6 A7 D1 D2 A5 0.15492 A6 0.01723 0.12685 A7 -0.02822 0.03723 0.54674 D1 -0.00003 0.00003 -0.00013 0.02793 D2 -0.00007 0.00007 -0.00031 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00004 0.00004 -0.00018 0.00000 0.00000 D5 -0.00004 0.00004 -0.00016 0.00000 0.00000 D6 -0.00006 0.00006 -0.00027 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02942 0.03254 0.07924 Eigenvalues --- 0.13372 0.16441 0.25863 0.35303 0.37364 Eigenvalues --- 0.46555 0.52456 0.64730 1.027481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86141017D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01203339 RMS(Int)= 0.00008973 Iteration 2 RMS(Cart)= 0.00008644 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 2.48572 0.00273 0.00000 0.00367 0.00367 2.48939 R2 2.37910 -0.00598 0.00000 -0.00694 -0.00694 2.37216 R3 2.06974 0.00061 0.00000 0.00249 0.00249 2.07223 R4 1.90701 -0.00017 0.00000 0.00017 0.00017 1.90718 R5 1.97114 -0.00010 0.00000 -0.00633 -0.00633 1.96482 R6 3.83236 -0.04753 0.00000 0.00000 -0.00000 3.83236 A1 2.14291 -0.00181 0.00000 0.00890 0.00890 2.15182 A2 2.08834 0.00027 0.00000 -0.01252 -0.01252 2.07581 A3 2.05193 0.00154 0.00000 0.00362 0.00362 2.05556 A4 2.14993 -0.00037 0.00000 -0.00227 -0.00227 2.14766 A5 1.91466 0.00213 0.00000 0.01656 0.01656 1.93122 A6 2.21859 -0.00175 0.00000 -0.01428 -0.01428 2.20430 A7 1.80341 -0.01011 0.00000 -0.01833 -0.01833 1.78508 D1 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D2 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D5 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D6 3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14153 Item Value Threshold Converged? Maximum Force 0.010108 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.028843 0.001800 NO RMS Displacement 0.012036 0.001200 NO Predicted change in Energy=-1.432390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041091 0.000012 -0.048880 2 7 0 -0.014514 -0.000002 1.267273 3 1 0 0.807417 -0.000035 1.852927 4 1 0 -1.002056 0.000067 1.592563 5 8 0 -0.978196 0.000021 -0.781559 6 8 0 -2.484974 -0.000051 0.575792 7 1 0 1.022317 -0.000011 -0.538448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.317328 0.000000 3 H 2.050397 1.009238 0.000000 4 H 1.944862 1.039736 1.828109 0.000000 5 O 1.255294 2.264155 3.182598 2.374242 0.000000 6 O 2.602157 2.565408 3.531418 1.798018 2.028000 7 H 1.096577 2.082222 2.401011 2.939267 2.015231 6 7 6 O 0.000000 7 H 3.680030 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): 12.9926933 7.3317561 4.6869293 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.9031394821 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= 66 RedAO= T EigKep= 5.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.002164 0.000022 -0.006810 Rot= 1.000000 -0.000006 -0.000412 -0.000007 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.923055490 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0096 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 -0.000082420 -0.000004381 -0.000269201 2 7 0.000314652 0.000003378 0.000182251 3 1 0.000004088 0.000001251 -0.000128047 4 1 -0.000583076 -0.000004015 0.000161922 5 8 -0.034062174 -0.000000320 0.030760773 6 8 0.034355516 0.000003363 -0.030686265 7 1 0.000053414 0.000000724 -0.000021432 ------------------------------------------------------------------- Cartesian Forces: Max 0.034355516 RMS 0.014190880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046063565 RMS 0.010570808 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-04 DEPred=-1.43D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 3.2273D-01 1.0289D-01 Trust test= 1.03D+00 RLast= 3.43D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62858 R2 -0.00010 0.81789 R3 -0.00035 0.01019 0.35191 R4 -0.00172 0.00795 -0.00065 0.46624 R5 0.04485 0.00770 -0.00026 -0.00257 0.35841 R6 0.01127 0.02768 -0.00401 -0.00146 -0.00945 A1 -0.01134 0.16541 -0.00938 0.00754 0.05552 A2 0.01154 -0.09149 0.00569 -0.00684 -0.03406 A3 0.00909 -0.08186 -0.00152 -0.00755 -0.02946 A4 0.01852 0.00560 0.00127 0.00015 0.00499 A5 -0.00009 0.00010 -0.00009 -0.00341 0.04827 A6 -0.01843 -0.00570 -0.00118 0.00326 -0.05326 A7 -0.02573 0.13088 0.00581 0.00836 0.04954 D1 -0.00003 -0.00003 -0.00000 0.00000 0.00003 D2 -0.00007 -0.00007 -0.00000 0.00001 0.00008 D3 0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 -0.00004 -0.00004 -0.00000 0.00001 0.00004 D5 -0.00004 -0.00004 -0.00000 0.00001 0.00004 D6 -0.00006 -0.00006 -0.00000 0.00001 0.00007 R6 A1 A2 A3 A4 R6 0.42342 A1 -0.00830 0.32888 A2 0.00323 -0.05457 0.19115 A3 0.00594 -0.09888 0.05350 0.22637 A4 -0.00176 0.01802 -0.01048 -0.01002 0.15597 A5 -0.00942 -0.02173 0.01715 0.00517 -0.01130 A6 0.01118 0.00370 -0.00667 0.00485 0.01533 A7 0.05223 0.14837 -0.08136 -0.06970 -0.01360 D1 0.00001 -0.00006 0.00002 0.00004 0.00000 D2 0.00002 -0.00014 0.00005 0.00009 0.00001 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 0.00001 -0.00008 0.00003 0.00005 0.00000 D5 0.00001 -0.00007 0.00003 0.00005 0.00001 D6 0.00002 -0.00012 0.00004 0.00008 0.00001 A5 A6 A7 D1 D2 A5 0.15495 A6 0.01634 0.12833 A7 -0.02374 0.03734 0.50464 D1 -0.00004 0.00004 -0.00006 0.02793 D2 -0.00010 0.00010 -0.00015 0.00000 0.02793 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00006 0.00006 -0.00009 0.00000 0.00000 D5 -0.00006 0.00005 -0.00008 0.00000 0.00000 D6 -0.00009 0.00009 -0.00013 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02944 0.03254 0.08404 Eigenvalues --- 0.13329 0.16448 0.26193 0.35229 0.36100 Eigenvalues --- 0.46577 0.51826 0.64032 0.989791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.40810489D-06 EMin= 2.79284633D-02 Quartic linear search produced a step of 0.02892. Iteration 1 RMS(Cart)= 0.00212185 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000000 Iteration 3 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 2.48939 0.00023 0.00011 0.00008 0.00019 2.48958 R2 2.37216 -0.00028 -0.00020 0.00034 0.00014 2.37230 R3 2.07223 0.00006 0.00007 0.00011 0.00018 2.07241 R4 1.90718 -0.00007 0.00000 -0.00012 -0.00012 1.90707 R5 1.96482 0.00060 -0.00018 0.00287 0.00268 1.96750 R6 3.83236 -0.04606 -0.00000 0.00000 0.00000 3.83236 A1 2.15182 -0.00032 0.00026 -0.00088 -0.00063 2.15119 A2 2.07581 0.00016 -0.00036 0.00091 0.00054 2.07636 A3 2.05556 0.00017 0.00010 -0.00002 0.00008 2.05564 A4 2.14766 -0.00012 -0.00007 -0.00122 -0.00129 2.14637 A5 1.93122 0.00003 0.00048 -0.00193 -0.00145 1.92977 A6 2.20430 0.00009 -0.00041 0.00315 0.00274 2.20704 A7 1.78508 -0.00075 -0.00053 -0.00126 -0.00179 1.78328 D1 3.14156 0.00000 -0.00000 0.00005 0.00005 -3.14157 D2 -0.00007 0.00000 -0.00000 0.00013 0.00013 0.00006 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 3.14155 0.00000 -0.00000 0.00008 0.00008 -3.14156 D5 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D6 3.14153 0.00000 -0.00000 0.00011 0.00010 -3.14155 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.005044 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-1.816536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041376 -0.000009 -0.048950 2 7 0 -0.015140 0.000002 1.267266 3 1 0 0.807092 0.000027 1.852392 4 1 0 -1.004725 -0.000053 1.590882 5 8 0 -0.977926 -0.000016 -0.781735 6 8 0 -2.482349 0.000040 0.578227 7 1 0 1.022758 0.000010 -0.538416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.317429 0.000000 3 H 2.049737 1.009177 0.000000 4 H 1.945090 1.041156 1.830592 0.000000 5 O 1.255369 2.263926 3.181967 2.372768 0.000000 6 O 2.600488 2.561620 3.527594 1.791325 2.028000 7 H 1.096671 2.082720 2.400516 2.940170 2.015426 6 7 6 O 0.000000 7 H 3.678677 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): 12.9803951 7.3483572 4.6921020 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.9315958665 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= 66 RedAO= T EigKep= 5.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000795 -0.000046 0.000193 Rot= 1.000000 0.000013 -0.000227 0.000015 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.923057101 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 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 0.000012004 0.000003254 0.000062786 2 7 -0.000011671 -0.000002645 -0.000049058 3 1 -0.000005749 -0.000000965 0.000023703 4 1 0.000057248 0.000003193 -0.000016369 5 8 -0.034143743 0.000000327 0.030834442 6 8 0.034104387 -0.000002646 -0.030858558 7 1 -0.000012476 -0.000000517 0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.034143743 RMS 0.014195789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045992423 RMS 0.010551431 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-06 DEPred=-1.82D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-03 DXNew= 3.2273D-01 1.4239D-02 Trust test= 8.87D-01 RLast= 4.75D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63276 R2 -0.00473 0.82270 R3 0.00083 0.00885 0.35224 R4 -0.00267 0.00898 -0.00092 0.46644 R5 0.05152 0.00073 0.00169 -0.00393 0.36698 R6 0.01015 0.02886 -0.00433 -0.00121 -0.01121 A1 -0.01576 0.17013 -0.01065 0.00849 0.04921 A2 0.01341 -0.09346 0.00623 -0.00723 -0.03156 A3 0.01165 -0.08462 -0.00079 -0.00812 -0.02562 A4 0.01613 0.00838 0.00061 0.00071 0.00101 A5 0.00093 -0.00100 0.00020 -0.00365 0.05007 A6 -0.01707 -0.00738 -0.00080 0.00295 -0.05108 A7 -0.03481 0.13982 0.00311 0.01024 0.03766 D1 0.00009 -0.00018 0.00003 -0.00003 0.00027 D2 0.00022 -0.00044 0.00007 -0.00006 0.00065 D3 0.00000 -0.00000 0.00000 -0.00000 0.00001 D4 0.00013 -0.00026 0.00004 -0.00004 0.00039 D5 0.00012 -0.00023 0.00004 -0.00003 0.00034 D6 0.00019 -0.00038 0.00006 -0.00005 0.00057 R6 A1 A2 A3 A4 R6 0.42370 A1 -0.00713 0.33329 A2 0.00274 -0.05638 0.19187 A3 0.00527 -0.10150 0.05459 0.22791 A4 -0.00109 0.02063 -0.01159 -0.01151 0.15729 A5 -0.00969 -0.02286 0.01764 0.00581 -0.01190 A6 0.01078 0.00223 -0.00605 0.00570 0.01461 A7 0.05450 0.15696 -0.08480 -0.07490 -0.00795 D1 -0.00003 -0.00020 0.00009 0.00012 -0.00006 D2 -0.00007 -0.00049 0.00021 0.00028 -0.00014 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00004 -0.00029 0.00012 0.00017 -0.00008 D5 -0.00003 -0.00026 0.00011 0.00015 -0.00007 D6 -0.00006 -0.00043 0.00018 0.00025 -0.00012 A5 A6 A7 D1 D2 A5 0.15517 A6 0.01672 0.12866 A7 -0.02600 0.03396 0.51960 D1 -0.00001 0.00007 -0.00040 0.02793 D2 -0.00003 0.00017 -0.00098 0.00000 0.02794 D3 -0.00000 0.00000 -0.00001 0.00000 0.00000 D4 -0.00002 0.00011 -0.00059 0.00000 0.00001 D5 -0.00002 0.00009 -0.00052 0.00000 0.00001 D6 -0.00003 0.00015 -0.00086 0.00000 0.00001 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00001 0.00001 0.03255 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02794 0.02944 0.03254 0.08722 Eigenvalues --- 0.13399 0.16445 0.26222 0.35346 0.36939 Eigenvalues --- 0.46588 0.51939 0.64756 1.009221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.15528134D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89733 0.10267 Iteration 1 RMS(Cart)= 0.00020694 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.48958 -0.00004 -0.00002 -0.00003 -0.00005 2.48953 R2 2.37230 0.00005 -0.00001 0.00002 0.00000 2.37231 R3 2.07241 -0.00001 -0.00002 -0.00002 -0.00003 2.07237 R4 1.90707 0.00001 0.00001 0.00000 0.00001 1.90708 R5 1.96750 -0.00006 -0.00028 0.00003 -0.00024 1.96726 R6 3.83236 -0.04599 0.00000 0.00000 -0.00000 3.83236 A1 2.15119 0.00004 0.00006 -0.00000 0.00006 2.15125 A2 2.07636 -0.00002 -0.00006 0.00002 -0.00003 2.07632 A3 2.05564 -0.00003 -0.00001 -0.00002 -0.00003 2.05561 A4 2.14637 0.00003 0.00013 0.00007 0.00020 2.14658 A5 1.92977 -0.00001 0.00015 -0.00005 0.00010 1.92987 A6 2.20704 -0.00002 -0.00028 -0.00003 -0.00031 2.20674 A7 1.78328 0.00008 0.00018 -0.00002 0.00017 1.78345 D1 -3.14157 -0.00000 -0.00001 -0.00004 -0.00004 3.14157 D2 0.00006 -0.00000 -0.00001 -0.00010 -0.00011 -0.00006 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -3.14156 -0.00000 -0.00001 -0.00006 -0.00007 3.14156 D5 0.00002 -0.00000 -0.00001 -0.00004 -0.00005 -0.00002 D6 -3.14155 -0.00000 -0.00001 -0.00008 -0.00009 3.14155 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-2.244583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3174 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2554 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0092 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0412 -DE/DX = -0.0001 ! ! R6 R(5,6) 2.028 -DE/DX = -0.046 ! ! A1 A(2,1,5) 123.254 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9665 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.7795 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9782 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.5676 -DE/DX = 0.0 ! ! A6 A(3,2,4) 126.4543 -DE/DX = 0.0 ! ! A7 A(1,5,6) 102.1745 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0013 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0033 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0014 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03701654 RMS(Int)= 0.00010767 Iteration 2 RMS(Cart)= 0.00030582 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057482 0.000009 -0.054687 2 7 0 -0.010732 -0.000002 1.260948 3 1 0 0.806151 -0.000027 1.853531 4 1 0 -1.003000 0.000052 1.575816 5 8 0 -0.955220 0.000018 -0.796569 6 8 0 -2.546773 -0.000042 0.615997 7 1 0 1.043176 -0.000008 -0.535368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.317402 0.000000 3 H 2.049830 1.009184 0.000000 4 H 1.945035 1.041027 1.830342 0.000000 5 O 1.255370 2.263942 3.182053 2.372867 0.000000 6 O 2.689230 2.616767 3.574016 1.817826 2.128000 7 H 1.096653 2.082660 2.400629 2.940057 2.015394 6 7 6 O 0.000000 7 H 3.770063 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): 12.6485248 6.9887907 4.5015263 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.5034477081 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= 66 RedAO= T EigKep= 5.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012650 0.000041 0.000898 Rot= 0.999999 -0.000012 -0.001474 -0.000013 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.914599015 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0097 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 -0.004679556 -0.000003037 -0.004366158 2 7 -0.002369554 0.000002632 0.000438461 3 1 -0.000565589 0.000000927 0.000479557 4 1 0.000805799 -0.000003194 0.001754877 5 8 -0.028008509 -0.000000244 0.028396340 6 8 0.034066165 0.000002488 -0.027017755 7 1 0.000751244 0.000000427 0.000314678 ------------------------------------------------------------------- Cartesian Forces: Max 0.034066165 RMS 0.012970667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043412840 RMS 0.010346042 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63276 R2 -0.00473 0.82270 R3 0.00083 0.00885 0.35224 R4 -0.00267 0.00898 -0.00092 0.46644 R5 0.05152 0.00073 0.00169 -0.00393 0.36698 R6 0.01015 0.02886 -0.00433 -0.00121 -0.01121 A1 -0.01576 0.17013 -0.01065 0.00849 0.04921 A2 0.01341 -0.09346 0.00623 -0.00723 -0.03156 A3 0.01165 -0.08462 -0.00079 -0.00812 -0.02562 A4 0.01613 0.00838 0.00061 0.00071 0.00101 A5 0.00093 -0.00100 0.00020 -0.00365 0.05007 A6 -0.01707 -0.00738 -0.00080 0.00295 -0.05108 A7 -0.03481 0.13982 0.00311 0.01024 0.03766 D1 0.00009 -0.00018 0.00003 -0.00003 0.00027 D2 0.00022 -0.00044 0.00007 -0.00006 0.00065 D3 0.00000 -0.00000 0.00000 -0.00000 0.00001 D4 0.00013 -0.00026 0.00004 -0.00004 0.00039 D5 0.00012 -0.00023 0.00004 -0.00003 0.00034 D6 0.00019 -0.00038 0.00006 -0.00005 0.00057 R6 A1 A2 A3 A4 R6 0.42370 A1 -0.00713 0.33329 A2 0.00274 -0.05638 0.19187 A3 0.00527 -0.10150 0.05459 0.22791 A4 -0.00109 0.02063 -0.01159 -0.01151 0.15729 A5 -0.00969 -0.02286 0.01764 0.00581 -0.01190 A6 0.01078 0.00223 -0.00605 0.00570 0.01461 A7 0.05450 0.15696 -0.08480 -0.07490 -0.00795 D1 -0.00003 -0.00020 0.00009 0.00012 -0.00006 D2 -0.00007 -0.00049 0.00021 0.00028 -0.00014 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00004 -0.00029 0.00012 0.00017 -0.00008 D5 -0.00003 -0.00026 0.00011 0.00015 -0.00007 D6 -0.00006 -0.00043 0.00018 0.00025 -0.00012 A5 A6 A7 D1 D2 A5 0.15517 A6 0.01672 0.12866 A7 -0.02600 0.03396 0.51960 D1 -0.00001 0.00007 -0.00040 0.02793 D2 -0.00003 0.00017 -0.00098 0.00000 0.02794 D3 -0.00000 0.00000 -0.00001 0.00000 0.00000 D4 -0.00002 0.00011 -0.00059 0.00000 0.00001 D5 -0.00002 0.00009 -0.00052 0.00000 0.00001 D6 -0.00003 0.00015 -0.00086 0.00000 0.00001 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00001 0.00001 0.03255 ITU= 0 Eigenvalues --- 0.02793 0.02794 0.02944 0.03254 0.08722 Eigenvalues --- 0.13399 0.16445 0.26222 0.35346 0.36939 Eigenvalues --- 0.46588 0.51939 0.64756 1.009221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63877858D-04 EMin= 2.79284632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01199996 RMS(Int)= 0.00007815 Iteration 2 RMS(Cart)= 0.00007344 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.48953 0.00278 0.00000 0.00375 0.00375 2.49328 R2 2.37231 -0.00570 0.00000 -0.00617 -0.00617 2.36614 R3 2.07237 0.00054 0.00000 0.00223 0.00223 2.07460 R4 1.90708 -0.00018 0.00000 0.00010 0.00010 1.90718 R5 1.96726 -0.00024 0.00000 -0.00469 -0.00469 1.96257 R6 4.02134 -0.04341 0.00000 0.00000 0.00000 4.02134 A1 2.15125 -0.00212 0.00000 0.00687 0.00687 2.15812 A2 2.07632 0.00043 0.00000 -0.01087 -0.01087 2.06546 A3 2.05561 0.00170 0.00000 0.00400 0.00400 2.05961 A4 2.14658 -0.00034 0.00000 -0.00221 -0.00221 2.14437 A5 1.92987 0.00206 0.00000 0.01494 0.01494 1.94481 A6 2.20674 -0.00171 0.00000 -0.01272 -0.01272 2.19401 A7 1.78345 -0.00968 0.00000 -0.01811 -0.01811 1.76534 D1 3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14146 D2 -0.00006 0.00000 0.00000 -0.00028 -0.00028 -0.00033 D3 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 3.14156 0.00000 0.00000 -0.00017 -0.00017 3.14139 D5 -0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00014 D6 3.14155 0.00000 0.00000 -0.00022 -0.00022 3.14133 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.032330 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-1.320681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051409 0.000052 -0.059529 2 7 0 -0.017935 -0.000007 1.258032 3 1 0 0.799840 -0.000159 1.849475 4 1 0 -1.003293 0.000312 1.586132 5 8 0 -0.952971 0.000099 -0.807187 6 8 0 -2.529665 -0.000237 0.621947 7 1 0 1.043700 -0.000061 -0.529202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.319385 0.000000 3 H 2.050475 1.009238 0.000000 4 H 1.954635 1.038548 1.822262 0.000000 5 O 1.252106 2.267029 3.182798 2.393847 0.000000 6 O 2.669522 2.591022 3.548581 1.805399 2.128000 7 H 1.097832 2.078767 2.391145 2.943606 2.015930 6 7 6 O 0.000000 7 H 3.754208 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): 12.5188986 7.1125737 4.5356552 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.7099802384 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= 66 RedAO= T EigKep= 5.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.002814 0.000098 -0.006664 Rot= 1.000000 -0.000027 -0.000715 -0.000032 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.914737191 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0096 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 -0.000074491 -0.000018872 -0.000198282 2 7 0.000126941 0.000015270 0.000084540 3 1 0.000014175 0.000005437 -0.000081785 4 1 -0.000399188 -0.000018065 0.000125872 5 8 -0.030991387 -0.000000695 0.028189154 6 8 0.031285535 0.000014042 -0.028103262 7 1 0.000038415 0.000002883 -0.000016237 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285535 RMS 0.012953995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042054276 RMS 0.009650733 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-04 DEPred=-1.32D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 3.2273D-01 9.3828D-02 Trust test= 1.05D+00 RLast= 3.13D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63096 R2 -0.00108 0.81531 R3 0.00034 0.00985 0.35212 R4 -0.00226 0.00816 -0.00083 0.46640 R5 0.04717 0.00966 0.00089 -0.00373 0.36847 R6 0.01097 0.02720 -0.00410 -0.00141 -0.00896 A1 -0.01205 0.16255 -0.00984 0.00806 0.05195 A2 0.01157 -0.08969 0.00586 -0.00709 -0.03186 A3 0.00966 -0.08056 -0.00126 -0.00783 -0.02805 A4 0.01710 0.00639 0.00081 0.00062 0.00135 A5 0.00033 0.00020 -0.00003 -0.00340 0.04668 A6 -0.01744 -0.00659 -0.00078 0.00278 -0.04803 A7 -0.02584 0.12155 0.00533 0.00870 0.05211 D1 -0.00000 0.00000 0.00001 -0.00002 0.00029 D2 -0.00000 0.00001 0.00003 -0.00005 0.00070 D3 0.00000 0.00000 0.00000 -0.00000 0.00001 D4 0.00000 0.00001 0.00002 -0.00003 0.00042 D5 -0.00000 0.00001 0.00002 -0.00003 0.00037 D6 0.00000 0.00001 0.00003 -0.00004 0.00061 R6 A1 A2 A3 A4 R6 0.42334 A1 -0.00896 0.32887 A2 0.00367 -0.05474 0.19143 A3 0.00623 -0.09863 0.05338 0.22618 A4 -0.00158 0.01966 -0.01129 -0.01084 0.15709 A5 -0.00946 -0.02062 0.01636 0.00476 -0.01125 A6 0.01104 0.00095 -0.00506 0.00607 0.01415 A7 0.05025 0.14221 -0.07813 -0.06639 -0.01160 D1 0.00002 -0.00014 0.00008 0.00006 -0.00005 D2 0.00004 -0.00034 0.00018 0.00015 -0.00012 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 0.00003 -0.00020 0.00011 0.00009 -0.00007 D5 0.00003 -0.00018 0.00010 0.00008 -0.00006 D6 0.00004 -0.00030 0.00016 0.00014 -0.00010 A5 A6 A7 D1 D2 A5 0.15529 A6 0.01596 0.12988 A7 -0.02184 0.03343 0.47918 D1 -0.00008 0.00013 -0.00010 0.02793 D2 -0.00020 0.00032 -0.00025 0.00001 0.02794 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00012 0.00019 -0.00014 0.00000 0.00001 D5 -0.00011 0.00017 -0.00013 0.00000 0.00001 D6 -0.00018 0.00028 -0.00022 0.00000 0.00001 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00001 0.00001 0.03255 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02794 0.02946 0.03254 0.09089 Eigenvalues --- 0.13398 0.16451 0.26419 0.35336 0.35803 Eigenvalues --- 0.46596 0.51116 0.64298 0.973971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05843843D-06 EMin= 2.79284643D-02 Quartic linear search produced a step of 0.04191. Iteration 1 RMS(Cart)= 0.00192104 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.49328 0.00014 0.00016 -0.00009 0.00007 2.49335 R2 2.36614 -0.00029 -0.00026 0.00032 0.00006 2.36620 R3 2.07460 0.00004 0.00009 0.00003 0.00012 2.07472 R4 1.90718 -0.00004 0.00000 -0.00004 -0.00003 1.90715 R5 1.96257 0.00042 -0.00020 0.00203 0.00183 1.96440 R6 4.02134 -0.04205 0.00000 0.00000 0.00000 4.02134 A1 2.15812 -0.00033 0.00029 -0.00078 -0.00049 2.15763 A2 2.06546 0.00016 -0.00046 0.00085 0.00039 2.06585 A3 2.05961 0.00017 0.00017 -0.00007 0.00010 2.05971 A4 2.14437 -0.00009 -0.00009 -0.00076 -0.00085 2.14351 A5 1.94481 0.00004 0.00063 -0.00155 -0.00092 1.94388 A6 2.19401 0.00005 -0.00053 0.00231 0.00178 2.19579 A7 1.76534 -0.00076 -0.00076 -0.00099 -0.00174 1.76360 D1 3.14146 0.00001 -0.00000 0.00025 0.00025 -3.14148 D2 -0.00033 0.00002 -0.00001 0.00064 0.00063 0.00030 D3 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D4 3.14139 0.00001 -0.00001 0.00041 0.00040 -3.14140 D5 -0.00014 0.00001 -0.00000 0.00028 0.00028 0.00014 D6 3.14133 0.00002 -0.00001 0.00051 0.00050 -3.14136 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.004808 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-1.247208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051587 -0.000043 -0.059664 2 7 0 -0.018607 0.000007 1.257889 3 1 0 0.799277 0.000142 1.849152 4 1 0 -1.005401 -0.000289 1.584748 5 8 0 -0.952705 -0.000091 -0.807493 6 8 0 -2.527121 0.000216 0.624149 7 1 0 1.044055 0.000058 -0.529114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.319422 0.000000 3 H 2.050029 1.009221 0.000000 4 H 1.954818 1.039518 1.823945 0.000000 5 O 1.252138 2.266791 3.182327 2.392821 0.000000 6 O 2.667833 2.587328 3.544793 1.799550 2.128000 7 H 1.097897 2.079094 2.390830 2.944263 2.016072 6 7 6 O 0.000000 7 H 3.752774 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): 12.5089748 7.1277001 4.5404948 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.7390470930 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= 66 RedAO= T EigKep= 5.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000724 -0.000222 0.000009 Rot= 1.000000 0.000064 -0.000216 0.000074 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.914738321 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0096 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 0.000021514 0.000015882 0.000057968 2 7 -0.000000257 -0.000013804 -0.000028529 3 1 -0.000000679 -0.000004878 0.000001357 4 1 0.000021630 0.000016723 0.000002753 5 8 -0.031078048 0.000001208 0.028223859 6 8 0.031044630 -0.000012916 -0.028252458 7 1 -0.000008791 -0.000002215 -0.000004949 ------------------------------------------------------------------- Cartesian Forces: Max 0.031078048 RMS 0.012954881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041976081 RMS 0.009630007 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-06 DEPred=-1.25D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-03 DXNew= 3.2273D-01 1.0620D-02 Trust test= 9.07D-01 RLast= 3.54D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63334 R2 -0.00538 0.82298 R3 0.00093 0.00878 0.35226 R4 -0.00242 0.00837 -0.00087 0.46636 R5 0.05010 0.00487 0.00155 -0.00350 0.36849 R6 0.00985 0.02922 -0.00438 -0.00133 -0.01033 A1 -0.01650 0.17051 -0.01093 0.00826 0.04739 A2 0.01310 -0.09229 0.00622 -0.00706 -0.03109 A3 0.01255 -0.08584 -0.00053 -0.00805 -0.02435 A4 0.01697 0.00643 0.00080 0.00047 0.00245 A5 -0.00003 0.00107 -0.00014 -0.00323 0.04522 A6 -0.01694 -0.00750 -0.00066 0.00276 -0.04768 A7 -0.03397 0.13559 0.00337 0.00873 0.04623 D1 0.00053 -0.00104 0.00015 -0.00011 0.00134 D2 0.00136 -0.00264 0.00039 -0.00028 0.00338 D3 0.00004 -0.00007 0.00001 -0.00001 0.00008 D4 0.00086 -0.00167 0.00025 -0.00017 0.00212 D5 0.00076 -0.00149 0.00022 -0.00015 0.00189 D6 0.00120 -0.00233 0.00035 -0.00024 0.00297 R6 A1 A2 A3 A4 R6 0.42386 A1 -0.00686 0.33689 A2 0.00295 -0.05730 0.19206 A3 0.00486 -0.10402 0.05527 0.22964 A4 -0.00152 0.01964 -0.01099 -0.01109 0.15662 A5 -0.00928 -0.01980 0.01582 0.00446 -0.01079 A6 0.01080 0.00016 -0.00483 0.00663 0.01417 A7 0.05407 0.15653 -0.08207 -0.07659 -0.01270 D1 -0.00023 -0.00120 0.00054 0.00067 -0.00024 D2 -0.00060 -0.00305 0.00136 0.00169 -0.00061 D3 -0.00002 -0.00007 0.00003 0.00004 -0.00001 D4 -0.00038 -0.00192 0.00086 0.00107 -0.00039 D5 -0.00034 -0.00171 0.00076 0.00094 -0.00034 D6 -0.00053 -0.00269 0.00120 0.00149 -0.00054 A5 A6 A7 D1 D2 A5 0.15486 A6 0.01593 0.12990 A7 -0.01917 0.03188 0.50192 D1 0.00001 0.00024 -0.00245 0.02799 D2 0.00002 0.00059 -0.00625 0.00015 0.02832 D3 0.00000 0.00001 -0.00016 0.00000 0.00001 D4 0.00002 0.00037 -0.00396 0.00010 0.00025 D5 0.00002 0.00032 -0.00353 0.00008 0.00021 D6 0.00002 0.00052 -0.00551 0.00014 0.00035 D3 D4 D5 D6 D3 0.02793 D4 0.00001 0.02809 D5 0.00001 0.00014 0.03266 D6 0.00001 0.00022 0.00019 0.03285 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02819 0.02950 0.03275 0.09221 Eigenvalues --- 0.13396 0.16466 0.26400 0.35356 0.36027 Eigenvalues --- 0.46594 0.51671 0.64707 1.005311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80801495D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86908 0.13092 Iteration 1 RMS(Cart)= 0.00038532 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 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 2.49335 -0.00003 -0.00001 -0.00001 -0.00002 2.49332 R2 2.36620 0.00004 -0.00001 0.00002 0.00001 2.36621 R3 2.07472 -0.00001 -0.00002 0.00000 -0.00001 2.07471 R4 1.90715 0.00000 0.00000 -0.00001 -0.00000 1.90715 R5 1.96440 -0.00002 -0.00024 0.00014 -0.00010 1.96431 R6 4.02134 -0.04198 0.00000 0.00000 0.00000 4.02134 A1 2.15763 0.00005 0.00006 0.00001 0.00007 2.15770 A2 2.06585 -0.00002 -0.00005 0.00004 -0.00001 2.06584 A3 2.05971 -0.00003 -0.00001 -0.00005 -0.00006 2.05965 A4 2.14351 -0.00000 0.00011 -0.00012 -0.00001 2.14350 A5 1.94388 0.00001 0.00012 0.00002 0.00014 1.94402 A6 2.19579 -0.00001 -0.00023 0.00011 -0.00013 2.19567 A7 1.76360 0.00007 0.00023 -0.00012 0.00011 1.76370 D1 -3.14148 -0.00001 -0.00003 -0.00019 -0.00022 3.14148 D2 0.00030 -0.00002 -0.00008 -0.00050 -0.00059 -0.00029 D3 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 D4 -3.14140 -0.00001 -0.00005 -0.00034 -0.00039 3.14140 D5 0.00014 -0.00001 -0.00004 -0.00024 -0.00027 -0.00014 D6 -3.14136 -0.00002 -0.00007 -0.00040 -0.00047 3.14136 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.301262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3194 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2521 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0979 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0092 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0395 -DE/DX = 0.0 ! ! R6 R(5,6) 2.128 -DE/DX = -0.042 ! ! A1 A(2,1,5) 123.623 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3643 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.0127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8142 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.3762 -DE/DX = 0.0 ! ! A6 A(3,2,4) 125.8096 -DE/DX = 0.0 ! ! A7 A(1,5,6) 101.0466 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0065 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0171 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0112 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0077 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03706201 RMS(Int)= 0.00010189 Iteration 2 RMS(Cart)= 0.00029949 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067676 0.000044 -0.065379 2 7 0 -0.014089 -0.000007 1.251494 3 1 0 0.798575 -0.000143 1.849909 4 1 0 -1.003624 0.000283 1.569790 5 8 0 -0.929956 0.000099 -0.822076 6 8 0 -2.591725 -0.000223 0.662010 7 1 0 1.064229 -0.000052 -0.526081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.319409 0.000000 3 H 2.050011 1.009219 0.000000 4 H 1.954857 1.039467 1.823839 0.000000 5 O 1.252142 2.266827 3.182346 2.393000 0.000000 6 O 2.757083 2.644182 3.592386 1.829243 2.228000 7 H 1.097890 2.079072 2.390795 2.944264 2.016032 6 7 6 O 0.000000 7 H 3.844158 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): 12.2651521 6.7524294 4.3548952 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3894233215 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= 66 RedAO= T EigKep= 5.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012533 0.000213 0.001392 Rot= 0.999999 -0.000063 -0.001351 -0.000070 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.907067974 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0096 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 -0.004118582 -0.000014702 -0.004523366 2 7 -0.002595489 0.000013610 0.000549394 3 1 -0.000554633 0.000004676 0.000461049 4 1 0.000920174 -0.000016578 0.001638350 5 8 -0.025016269 -0.000000742 0.025938476 6 8 0.030679344 0.000011947 -0.024417472 7 1 0.000685456 0.000001789 0.000353568 ------------------------------------------------------------------- Cartesian Forces: Max 0.030679344 RMS 0.011721291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039147568 RMS 0.009384767 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63334 R2 -0.00538 0.82298 R3 0.00093 0.00878 0.35226 R4 -0.00242 0.00837 -0.00087 0.46636 R5 0.05010 0.00487 0.00155 -0.00350 0.36849 R6 0.00985 0.02922 -0.00438 -0.00133 -0.01033 A1 -0.01650 0.17051 -0.01093 0.00826 0.04739 A2 0.01310 -0.09229 0.00622 -0.00706 -0.03109 A3 0.01255 -0.08584 -0.00053 -0.00805 -0.02435 A4 0.01697 0.00643 0.00080 0.00047 0.00245 A5 -0.00003 0.00107 -0.00014 -0.00323 0.04522 A6 -0.01694 -0.00750 -0.00066 0.00276 -0.04768 A7 -0.03397 0.13559 0.00337 0.00873 0.04623 D1 0.00053 -0.00104 0.00015 -0.00011 0.00134 D2 0.00136 -0.00264 0.00039 -0.00028 0.00338 D3 0.00004 -0.00007 0.00001 -0.00001 0.00008 D4 0.00086 -0.00167 0.00025 -0.00017 0.00212 D5 0.00076 -0.00149 0.00022 -0.00015 0.00189 D6 0.00120 -0.00233 0.00035 -0.00024 0.00297 R6 A1 A2 A3 A4 R6 0.42386 A1 -0.00686 0.33689 A2 0.00295 -0.05730 0.19206 A3 0.00486 -0.10402 0.05527 0.22964 A4 -0.00152 0.01964 -0.01099 -0.01109 0.15662 A5 -0.00928 -0.01980 0.01582 0.00446 -0.01079 A6 0.01080 0.00016 -0.00483 0.00663 0.01417 A7 0.05407 0.15653 -0.08207 -0.07659 -0.01270 D1 -0.00023 -0.00120 0.00054 0.00067 -0.00024 D2 -0.00060 -0.00305 0.00136 0.00169 -0.00061 D3 -0.00002 -0.00007 0.00003 0.00004 -0.00001 D4 -0.00038 -0.00192 0.00086 0.00107 -0.00039 D5 -0.00034 -0.00171 0.00076 0.00094 -0.00034 D6 -0.00053 -0.00269 0.00120 0.00149 -0.00054 A5 A6 A7 D1 D2 A5 0.15486 A6 0.01593 0.12990 A7 -0.01917 0.03188 0.50192 D1 0.00001 0.00024 -0.00245 0.02799 D2 0.00002 0.00059 -0.00625 0.00015 0.02832 D3 0.00000 0.00001 -0.00016 0.00000 0.00001 D4 0.00002 0.00037 -0.00396 0.00010 0.00025 D5 0.00002 0.00032 -0.00353 0.00008 0.00021 D6 0.00002 0.00052 -0.00551 0.00014 0.00035 D3 D4 D5 D6 D3 0.02793 D4 0.00001 0.02809 D5 0.00001 0.00014 0.03266 D6 0.00001 0.00022 0.00019 0.03285 ITU= 0 Eigenvalues --- 0.02793 0.02819 0.02950 0.03275 0.09221 Eigenvalues --- 0.13396 0.16466 0.26400 0.35356 0.36027 Eigenvalues --- 0.46594 0.51671 0.64707 1.005311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48689824D-04 EMin= 2.79284610D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01251056 RMS(Int)= 0.00007706 Iteration 2 RMS(Cart)= 0.00007156 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 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 2.49332 0.00278 0.00000 0.00370 0.00370 2.49702 R2 2.36621 -0.00543 0.00000 -0.00552 -0.00552 2.36069 R3 2.07471 0.00047 0.00000 0.00201 0.00201 2.07672 R4 1.90715 -0.00017 0.00000 0.00005 0.00005 1.90720 R5 1.96431 -0.00037 0.00000 -0.00354 -0.00354 1.96077 R6 4.21031 -0.03915 0.00000 0.00000 0.00000 4.21031 A1 2.15770 -0.00233 0.00000 0.00560 0.00560 2.16330 A2 2.06584 0.00053 0.00000 -0.00952 -0.00952 2.05631 A3 2.05965 0.00180 0.00000 0.00393 0.00393 2.06358 A4 2.14350 -0.00031 0.00000 -0.00274 -0.00274 2.14077 A5 1.94402 0.00197 0.00000 0.01404 0.01404 1.95806 A6 2.19567 -0.00165 0.00000 -0.01131 -0.01131 2.18436 A7 1.76370 -0.00936 0.00000 -0.01819 -0.01819 1.74552 D1 3.14148 0.00001 0.00000 -0.00099 -0.00099 3.14050 D2 -0.00029 0.00002 0.00000 -0.00257 -0.00256 -0.00285 D3 -0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00013 D4 3.14140 0.00001 0.00000 -0.00169 -0.00169 3.13971 D5 -0.00014 0.00001 0.00000 -0.00118 -0.00118 -0.00131 D6 3.14136 0.00002 0.00000 -0.00205 -0.00206 3.13931 Item Value Threshold Converged? Maximum Force 0.009360 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.035481 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-1.244541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062355 0.000407 -0.070227 2 7 0 -0.021816 -0.000042 1.248455 3 1 0 0.791469 -0.001383 1.846070 4 1 0 -1.005577 0.002820 1.578313 5 8 0 -0.927393 0.000918 -0.832433 6 8 0 -2.572949 -0.002103 0.669606 7 1 0 1.064998 -0.000617 -0.520117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321366 0.000000 3 H 2.050319 1.009246 0.000000 4 H 1.964223 1.037594 1.816889 0.000000 5 O 1.249223 2.269397 3.182588 2.412014 0.000000 6 O 2.737186 2.615979 3.564179 1.811747 2.228000 7 H 1.098952 2.075816 2.381944 2.948000 2.016722 6 7 6 O 0.000000 7 H 3.827545 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): 12.1476572 6.8744289 4.3900679 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6066299873 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= 66 RedAO= T EigKep= 5.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.003429 0.000910 -0.006569 Rot= 1.000000 -0.000259 -0.000916 -0.000297 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.907199816 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0096 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 -0.000151945 -0.000150148 -0.000235499 2 7 0.000018695 0.000130680 0.000021556 3 1 0.000006836 0.000045240 -0.000005825 4 1 -0.000253062 -0.000156344 0.000067294 5 8 -0.027765928 -0.000001834 0.025508145 6 8 0.028105989 0.000112345 -0.025371484 7 1 0.000039416 0.000020061 0.000015812 ------------------------------------------------------------------- Cartesian Forces: Max 0.028105989 RMS 0.011660883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037863848 RMS 0.008690507 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.24D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 3.2273D-01 8.8864D-02 Trust test= 1.06D+00 RLast= 2.96D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63276 R2 -0.00241 0.81370 R3 0.00069 0.00956 0.35220 R4 -0.00248 0.00836 -0.00087 0.46637 R5 0.04705 0.01040 0.00106 -0.00329 0.36964 R6 0.01060 0.02688 -0.00418 -0.00134 -0.00893 A1 -0.01234 0.16107 -0.01012 0.00806 0.04908 A2 0.01121 -0.08836 0.00588 -0.00695 -0.03126 A3 0.01020 -0.08018 -0.00102 -0.00795 -0.02586 A4 0.01689 0.00636 0.00080 0.00048 0.00283 A5 0.00057 0.00125 -0.00014 -0.00334 0.04283 A6 -0.01747 -0.00761 -0.00066 0.00285 -0.04566 A7 -0.02582 0.11383 0.00522 0.00850 0.05504 D1 -0.00023 0.00042 0.00003 -0.00006 0.00151 D2 -0.00062 0.00111 0.00006 -0.00015 0.00383 D3 -0.00003 0.00005 -0.00000 -0.00000 0.00009 D4 -0.00041 0.00075 0.00004 -0.00009 0.00241 D5 -0.00038 0.00069 0.00003 -0.00008 0.00215 D6 -0.00055 0.00099 0.00006 -0.00013 0.00337 R6 A1 A2 A3 A4 R6 0.42327 A1 -0.00924 0.33077 A2 0.00394 -0.05523 0.19145 A3 0.00629 -0.09991 0.05378 0.22697 A4 -0.00154 0.01927 -0.01080 -0.01091 0.15665 A5 -0.00924 -0.01759 0.01463 0.00339 -0.01096 A6 0.01077 -0.00169 -0.00383 0.00752 0.01432 A7 0.04859 0.13808 -0.07489 -0.06506 -0.01318 D1 0.00013 -0.00064 0.00043 0.00021 -0.00015 D2 0.00035 -0.00161 0.00108 0.00052 -0.00038 D3 0.00001 -0.00003 0.00002 0.00001 -0.00001 D4 0.00023 -0.00099 0.00068 0.00032 -0.00024 D5 0.00021 -0.00087 0.00060 0.00027 -0.00021 D6 0.00031 -0.00142 0.00095 0.00046 -0.00033 A5 A6 A7 D1 D2 A5 0.15603 A6 0.01493 0.13076 A7 -0.01661 0.02979 0.45480 D1 -0.00056 0.00071 -0.00002 0.02800 D2 -0.00143 0.00181 0.00004 0.00019 0.02842 D3 -0.00005 0.00005 0.00004 0.00001 0.00001 D4 -0.00092 0.00115 0.00010 0.00012 0.00031 D5 -0.00082 0.00103 0.00011 0.00011 0.00027 D6 -0.00127 0.00160 0.00005 0.00017 0.00044 D3 D4 D5 D6 D3 0.02793 D4 0.00001 0.02813 D5 0.00001 0.00017 0.03269 D6 0.00001 0.00028 0.00024 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02828 0.02953 0.03284 0.09518 Eigenvalues --- 0.13467 0.16521 0.26448 0.34995 0.35360 Eigenvalues --- 0.46578 0.50441 0.64432 0.962951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14746959D-06 EMin= 2.79285514D-02 Quartic linear search produced a step of 0.05312. Iteration 1 RMS(Cart)= 0.00394850 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 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 2.49702 0.00010 0.00020 -0.00018 0.00002 2.49704 R2 2.36069 -0.00035 -0.00029 0.00023 -0.00007 2.36062 R3 2.07672 0.00003 0.00011 -0.00001 0.00010 2.07682 R4 1.90720 0.00000 0.00000 0.00005 0.00006 1.90726 R5 1.96077 0.00026 -0.00019 0.00131 0.00112 1.96189 R6 4.21031 -0.03786 0.00000 0.00000 0.00000 4.21031 A1 2.16330 -0.00041 0.00030 -0.00069 -0.00039 2.16290 A2 2.05631 0.00017 -0.00051 0.00057 0.00007 2.05638 A3 2.06358 0.00024 0.00021 0.00012 0.00033 2.06390 A4 2.14077 0.00000 -0.00015 -0.00004 -0.00019 2.14058 A5 1.95806 -0.00002 0.00075 -0.00142 -0.00068 1.95738 A6 2.18436 0.00002 -0.00060 0.00147 0.00087 2.18523 A7 1.74552 -0.00088 -0.00097 -0.00098 -0.00195 1.74357 D1 3.14050 0.00007 -0.00005 0.00216 0.00211 -3.14058 D2 -0.00285 0.00017 -0.00014 0.00575 0.00562 0.00276 D3 -0.00013 0.00001 -0.00001 0.00029 0.00029 0.00016 D4 3.13971 0.00011 -0.00009 0.00389 0.00380 -3.13968 D5 -0.00131 0.00010 -0.00006 0.00274 0.00268 0.00137 D6 3.13931 0.00016 -0.00011 0.00462 0.00451 -3.13937 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.010632 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-2.396734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062402 -0.000365 -0.070535 2 7 0 -0.022567 0.000040 1.248106 3 1 0 0.790492 0.001339 1.846079 4 1 0 -1.007313 -0.002807 1.576888 5 8 0 -0.927157 -0.000911 -0.832927 6 8 0 -2.570106 0.002088 0.671963 7 1 0 1.065334 0.000616 -0.519907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321376 0.000000 3 H 2.050250 1.009276 0.000000 4 H 1.964255 1.038186 1.817852 0.000000 5 O 1.249188 2.269137 3.182358 2.411149 0.000000 6 O 2.735216 2.611876 3.559799 1.805889 2.228000 7 H 1.099003 2.075909 2.381896 2.948292 2.016929 6 7 6 O 0.000000 7 H 3.825830 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): 12.1386744 6.8899931 4.3952330 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6405828476 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= 66 RedAO= T EigKep= 5.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000720 -0.001996 -0.000258 Rot= 1.000000 0.000581 -0.000256 0.000658 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.907200939 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0096 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 0.000035894 0.000135834 0.000051864 2 7 0.000066730 -0.000127037 -0.000014984 3 1 0.000001873 -0.000043811 -0.000012760 4 1 -0.000052410 0.000155554 0.000008744 5 8 -0.027879875 0.000007225 0.025496846 6 8 0.027835250 -0.000111741 -0.025520177 7 1 -0.000007463 -0.000016023 -0.000009533 ------------------------------------------------------------------- Cartesian Forces: Max 0.027879875 RMS 0.011656885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037764219 RMS 0.008663987 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-06 DEPred=-2.40D-06 R= 4.69D-01 Trust test= 4.69D-01 RLast= 9.20D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63178 R2 0.00049 0.80503 R3 0.00043 0.01034 0.35213 R4 -0.00229 0.00783 -0.00082 0.46637 R5 0.04380 0.01994 0.00024 -0.00308 0.36303 R6 0.01109 0.02538 -0.00404 -0.00147 -0.00688 A1 -0.00929 0.15188 -0.00930 0.00759 0.05848 A2 0.00976 -0.08402 0.00550 -0.00677 -0.03525 A3 0.00863 -0.07543 -0.00145 -0.00766 -0.03123 A4 0.01713 0.00569 0.00086 0.00048 0.00314 A5 0.00046 0.00152 -0.00017 -0.00329 0.04236 A6 -0.01759 -0.00722 -0.00069 0.00281 -0.04549 A7 -0.01863 0.09235 0.00714 0.00735 0.07727 D1 0.00080 -0.00239 0.00025 0.00003 0.00157 D2 0.00218 -0.00651 0.00067 0.00009 0.00404 D3 0.00009 -0.00027 0.00002 0.00001 0.00009 D4 0.00147 -0.00439 0.00044 0.00007 0.00256 D5 0.00139 -0.00416 0.00041 0.00006 0.00247 D6 0.00188 -0.00561 0.00058 0.00009 0.00340 R6 A1 A2 A3 A4 R6 0.42305 A1 -0.01092 0.32107 A2 0.00478 -0.05073 0.18943 A3 0.00711 -0.09480 0.05135 0.22434 A4 -0.00169 0.01867 -0.01056 -0.01054 0.15664 A5 -0.00921 -0.01732 0.01448 0.00328 -0.01091 A6 0.01091 -0.00134 -0.00392 0.00726 0.01427 A7 0.04471 0.11550 -0.06439 -0.05321 -0.01465 D1 -0.00065 -0.00294 0.00117 0.00179 -0.00007 D2 -0.00178 -0.00786 0.00310 0.00479 -0.00016 D3 -0.00008 -0.00029 0.00011 0.00019 0.00000 D4 -0.00121 -0.00521 0.00204 0.00319 -0.00009 D5 -0.00113 -0.00489 0.00192 0.00298 -0.00009 D6 -0.00155 -0.00679 0.00266 0.00416 -0.00013 A5 A6 A7 D1 D2 A5 0.15599 A6 0.01491 0.13082 A7 -0.01592 0.03057 0.40207 D1 -0.00025 0.00032 -0.00578 0.02928 D2 -0.00060 0.00076 -0.01562 0.00361 0.03760 D3 -0.00001 0.00000 -0.00062 0.00016 0.00043 D4 -0.00036 0.00045 -0.01046 0.00242 0.00649 D5 -0.00031 0.00039 -0.00993 0.00215 0.00576 D6 -0.00054 0.00066 -0.01345 0.00324 0.00868 D3 D4 D5 D6 D3 0.02795 D4 0.00029 0.03229 D5 0.00026 0.00387 0.03596 D6 0.00039 0.00582 0.00517 0.04032 ITU= 0 1 0 Eigenvalues --- 0.02793 0.02924 0.03060 0.05297 0.09312 Eigenvalues --- 0.13466 0.16494 0.26352 0.32157 0.35357 Eigenvalues --- 0.46585 0.49477 0.64115 0.927111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.88148012D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47697 0.52303 Iteration 1 RMS(Cart)= 0.00203881 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 2.49704 -0.00002 -0.00001 -0.00001 -0.00002 2.49701 R2 2.36062 0.00005 0.00003 0.00001 0.00005 2.36067 R3 2.07682 -0.00000 -0.00005 0.00006 0.00001 2.07682 R4 1.90726 -0.00001 -0.00003 0.00002 -0.00001 1.90725 R5 1.96189 0.00005 -0.00059 0.00098 0.00039 1.96228 R6 4.21031 -0.03776 0.00000 0.00000 0.00000 4.21031 A1 2.16290 0.00003 0.00021 -0.00032 -0.00011 2.16279 A2 2.05638 -0.00000 -0.00004 0.00016 0.00013 2.05651 A3 2.06390 -0.00003 -0.00017 0.00016 -0.00001 2.06389 A4 2.14058 -0.00001 0.00010 -0.00021 -0.00012 2.14046 A5 1.95738 -0.00000 0.00036 -0.00061 -0.00026 1.95712 A6 2.18523 0.00001 -0.00045 0.00083 0.00037 2.18560 A7 1.74357 0.00008 0.00102 -0.00123 -0.00022 1.74335 D1 -3.14058 -0.00006 -0.00110 -0.00006 -0.00116 3.14144 D2 0.00276 -0.00017 -0.00294 -0.00031 -0.00325 -0.00049 D3 0.00016 -0.00001 -0.00015 -0.00006 -0.00021 -0.00005 D4 -3.13968 -0.00012 -0.00199 -0.00031 -0.00230 3.14121 D5 0.00137 -0.00010 -0.00140 -0.00025 -0.00165 -0.00028 D6 -3.13937 -0.00015 -0.00236 -0.00025 -0.00261 3.14121 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-7.277055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062467 0.000055 -0.070529 2 7 0 -0.022642 -0.000017 1.248090 3 1 0 0.790422 -0.000250 1.846052 4 1 0 -1.007707 0.000514 1.576580 5 8 0 -0.927117 0.000185 -0.832931 6 8 0 -2.569730 -0.000386 0.672328 7 1 0 1.065394 -0.000102 -0.519922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321363 0.000000 3 H 2.050172 1.009273 0.000000 4 H 1.964240 1.038393 1.818209 0.000000 5 O 1.249212 2.269079 3.182277 2.410858 0.000000 6 O 2.735013 2.611353 3.559249 1.804879 2.228000 7 H 1.099007 2.075978 2.381899 2.948401 2.016946 6 7 6 O 0.000000 7 H 3.825648 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): 12.1379466 6.8918401 4.3958868 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.6446698317 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= 66 RedAO= T EigKep= 5.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000122 0.001166 0.000031 Rot= 1.000000 -0.000345 -0.000036 -0.000386 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.907201503 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 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 0.000028202 -0.000018585 0.000065268 2 7 0.000009403 0.000022041 -0.000021672 3 1 -0.000003391 0.000007605 0.000004173 4 1 0.000043525 -0.000028814 -0.000007095 5 8 -0.027877886 -0.000004158 0.025503814 6 8 0.027811175 0.000021022 -0.025538106 7 1 -0.000011027 0.000000889 -0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.027877886 RMS 0.011656364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037758478 RMS 0.008662539 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-07 DEPred=-7.28D-07 R= 7.74D-01 Trust test= 7.74D-01 RLast= 5.22D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63328 R2 -0.00487 0.82077 R3 0.00093 0.00885 0.35227 R4 -0.00233 0.00800 -0.00084 0.46635 R5 0.04941 0.00783 0.00142 -0.00317 0.36515 R6 0.01001 0.02887 -0.00437 -0.00144 -0.01006 A1 -0.01655 0.17001 -0.01105 0.00788 0.04899 A2 0.01296 -0.09156 0.00623 -0.00689 -0.03222 A3 0.01270 -0.08609 -0.00042 -0.00784 -0.02464 A4 0.01693 0.00644 0.00079 0.00047 0.00238 A5 -0.00046 0.00240 -0.00027 -0.00320 0.04413 A6 -0.01647 -0.00884 -0.00052 0.00273 -0.04652 A7 -0.03244 0.12950 0.00360 0.00774 0.05407 D1 -0.00003 -0.00007 0.00002 0.00000 0.00015 D2 -0.00020 0.00022 0.00000 0.00002 -0.00021 D3 -0.00004 0.00014 -0.00002 0.00000 -0.00025 D4 -0.00021 0.00043 -0.00003 0.00002 -0.00061 D5 -0.00028 0.00045 -0.00004 0.00004 -0.00034 D6 -0.00010 0.00016 0.00001 0.00001 -0.00043 R6 A1 A2 A3 A4 R6 0.42381 A1 -0.00647 0.33838 A2 0.00288 -0.05734 0.19182 A3 0.00454 -0.10559 0.05562 0.23092 A4 -0.00154 0.01975 -0.01103 -0.01116 0.15666 A5 -0.00877 -0.01845 0.01527 0.00361 -0.01072 A6 0.01031 -0.00130 -0.00424 0.00755 0.01407 A7 0.05335 0.15475 -0.08002 -0.07702 -0.01273 D1 -0.00011 -0.00015 0.00007 0.00006 0.00003 D2 -0.00019 0.00027 -0.00010 -0.00022 0.00013 D3 0.00002 0.00027 -0.00012 -0.00015 0.00002 D4 -0.00006 0.00069 -0.00029 -0.00043 0.00012 D5 -0.00002 0.00044 -0.00016 -0.00031 0.00013 D6 -0.00019 0.00046 -0.00021 -0.00029 0.00011 A5 A6 A7 D1 D2 A5 0.15474 A6 0.01597 0.12996 A7 -0.01584 0.02858 0.48562 D1 -0.00000 -0.00002 -0.00050 0.02957 D2 0.00011 -0.00024 -0.00024 0.00450 0.04029 D3 0.00007 -0.00009 0.00039 0.00023 0.00063 D4 0.00018 -0.00030 0.00066 0.00309 0.00849 D5 0.00002 -0.00014 0.00051 0.00279 0.00767 D6 0.00025 -0.00035 -0.00007 0.00399 0.01098 D3 D4 D5 D6 D3 0.02796 D4 0.00044 0.03378 D5 0.00040 0.00528 0.03730 D6 0.00056 0.00755 0.00683 0.04228 ITU= 0 0 1 0 Eigenvalues --- 0.02793 0.02929 0.03062 0.06439 0.09271 Eigenvalues --- 0.13380 0.16507 0.26326 0.34993 0.35373 Eigenvalues --- 0.46602 0.51553 0.64619 0.997551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.55042601D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64609 0.23612 0.11779 Iteration 1 RMS(Cart)= 0.00048561 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 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 2.49701 -0.00003 0.00001 -0.00002 -0.00001 2.49700 R2 2.36067 0.00007 -0.00001 0.00001 0.00001 2.36068 R3 2.07682 -0.00001 -0.00001 -0.00001 -0.00002 2.07680 R4 1.90725 -0.00000 -0.00000 -0.00000 -0.00001 1.90724 R5 1.96228 -0.00004 -0.00027 0.00004 -0.00023 1.96205 R6 4.21031 -0.03776 -0.00000 0.00000 0.00000 4.21031 A1 2.16279 0.00008 0.00009 0.00001 0.00009 2.16288 A2 2.05651 -0.00003 -0.00005 0.00003 -0.00002 2.05649 A3 2.06389 -0.00005 -0.00003 -0.00004 -0.00007 2.06382 A4 2.14046 0.00000 0.00006 0.00000 0.00007 2.14053 A5 1.95712 0.00000 0.00017 -0.00001 0.00016 1.95729 A6 2.18560 -0.00001 -0.00023 0.00001 -0.00023 2.18537 A7 1.74335 0.00017 0.00031 0.00003 0.00034 1.74369 D1 3.14144 0.00001 0.00016 -0.00002 0.00014 3.14158 D2 -0.00049 0.00003 0.00049 -0.00001 0.00048 -0.00001 D3 -0.00005 0.00000 0.00004 0.00002 0.00006 0.00001 D4 3.14121 0.00002 0.00037 0.00003 0.00039 -3.14158 D5 -0.00028 0.00002 0.00027 0.00003 0.00029 0.00001 D6 3.14121 0.00003 0.00039 -0.00001 0.00038 3.14159 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-6.230152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3214 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2492 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.099 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0093 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0384 -DE/DX = 0.0 ! ! R6 R(5,6) 2.228 -DE/DX = -0.0378 ! ! A1 A(2,1,5) 123.9187 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 117.8292 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.2521 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.6394 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.135 -DE/DX = 0.0 ! ! A6 A(3,2,4) 125.2256 -DE/DX = 0.0 ! ! A7 A(1,5,6) 99.8869 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 179.9914 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0278 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.022 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0162 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 179.9779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03711110 RMS(Int)= 0.00009654 Iteration 2 RMS(Cart)= 0.00029308 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078530 0.000008 -0.076228 2 7 0 -0.017881 -0.000003 1.241606 3 1 0 0.789981 -0.000008 1.846570 4 1 0 -1.005560 -0.000007 1.561760 5 8 0 -0.904411 0.000004 -0.847180 6 8 0 -2.634846 0.000001 0.710119 7 1 0 1.085272 0.000005 -0.516980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321357 0.000000 3 H 2.050199 1.009268 0.000000 4 H 1.964244 1.038271 1.817989 0.000000 5 O 1.249215 2.269133 3.182335 2.411062 0.000000 6 O 2.825022 2.670390 3.608457 1.838441 2.328000 7 H 1.098996 2.075951 2.381924 2.948345 2.016897 6 7 6 O 0.000000 7 H 3.917276 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): 11.9684156 6.5056172 4.2146688 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.3600995100 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= 66 RedAO= T EigKep= 5.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012528 -0.000180 0.001902 Rot= 0.999999 0.000057 -0.001212 0.000060 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.900328570 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0096 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 -0.003656849 -0.000001913 -0.004583620 2 7 -0.002750719 0.000000399 0.000658757 3 1 -0.000543243 0.000000127 0.000439194 4 1 0.001013863 0.000000063 0.001517895 5 8 -0.022043765 0.000000748 0.023422215 6 8 0.027355242 -0.000000029 -0.021836686 7 1 0.000625470 0.000000605 0.000382245 ------------------------------------------------------------------- Cartesian Forces: Max 0.027355242 RMS 0.010479953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034941384 RMS 0.008442369 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63328 R2 -0.00487 0.82077 R3 0.00093 0.00885 0.35227 R4 -0.00233 0.00800 -0.00084 0.46635 R5 0.04941 0.00783 0.00142 -0.00317 0.36515 R6 0.01001 0.02887 -0.00437 -0.00144 -0.01006 A1 -0.01655 0.17001 -0.01105 0.00788 0.04899 A2 0.01296 -0.09156 0.00623 -0.00689 -0.03222 A3 0.01270 -0.08609 -0.00042 -0.00784 -0.02464 A4 0.01693 0.00644 0.00079 0.00047 0.00238 A5 -0.00046 0.00240 -0.00027 -0.00320 0.04413 A6 -0.01647 -0.00884 -0.00052 0.00273 -0.04652 A7 -0.03244 0.12950 0.00360 0.00774 0.05407 D1 -0.00003 -0.00007 0.00002 0.00000 0.00015 D2 -0.00020 0.00022 0.00000 0.00002 -0.00021 D3 -0.00004 0.00014 -0.00002 0.00000 -0.00025 D4 -0.00021 0.00043 -0.00003 0.00002 -0.00061 D5 -0.00028 0.00045 -0.00004 0.00004 -0.00034 D6 -0.00010 0.00016 0.00001 0.00001 -0.00043 R6 A1 A2 A3 A4 R6 0.42381 A1 -0.00647 0.33838 A2 0.00288 -0.05734 0.19182 A3 0.00454 -0.10559 0.05562 0.23092 A4 -0.00154 0.01975 -0.01103 -0.01116 0.15666 A5 -0.00877 -0.01845 0.01527 0.00361 -0.01072 A6 0.01031 -0.00130 -0.00424 0.00755 0.01407 A7 0.05335 0.15475 -0.08002 -0.07702 -0.01273 D1 -0.00011 -0.00015 0.00007 0.00006 0.00003 D2 -0.00019 0.00027 -0.00010 -0.00022 0.00013 D3 0.00002 0.00027 -0.00012 -0.00015 0.00002 D4 -0.00006 0.00069 -0.00029 -0.00043 0.00012 D5 -0.00002 0.00044 -0.00016 -0.00031 0.00013 D6 -0.00019 0.00046 -0.00021 -0.00029 0.00011 A5 A6 A7 D1 D2 A5 0.15474 A6 0.01597 0.12996 A7 -0.01584 0.02858 0.48562 D1 -0.00000 -0.00002 -0.00050 0.02957 D2 0.00011 -0.00024 -0.00024 0.00450 0.04029 D3 0.00007 -0.00009 0.00039 0.00023 0.00063 D4 0.00018 -0.00030 0.00066 0.00309 0.00849 D5 0.00002 -0.00014 0.00051 0.00279 0.00767 D6 0.00025 -0.00035 -0.00007 0.00399 0.01098 D3 D4 D5 D6 D3 0.02796 D4 0.00044 0.03378 D5 0.00040 0.00528 0.03730 D6 0.00056 0.00755 0.00683 0.04228 ITU= 0 Eigenvalues --- 0.02793 0.02929 0.03062 0.06439 0.09271 Eigenvalues --- 0.13380 0.16507 0.26326 0.34993 0.35373 Eigenvalues --- 0.46602 0.51553 0.64619 0.997551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37258640D-04 EMin= 2.79286676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01282369 RMS(Int)= 0.00007490 Iteration 2 RMS(Cart)= 0.00007002 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 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 2.49700 0.00278 0.00000 0.00369 0.00369 2.50069 R2 2.36068 -0.00516 0.00000 -0.00512 -0.00512 2.35556 R3 2.07680 0.00042 0.00000 0.00182 0.00182 2.07862 R4 1.90724 -0.00017 0.00000 0.00003 0.00003 1.90727 R5 1.96205 -0.00050 0.00000 -0.00327 -0.00327 1.95878 R6 4.39928 -0.03494 0.00000 0.00000 0.00000 4.39928 A1 2.16288 -0.00245 0.00000 0.00491 0.00491 2.16779 A2 2.05649 0.00060 0.00000 -0.00884 -0.00884 2.04765 A3 2.06382 0.00185 0.00000 0.00392 0.00392 2.06774 A4 2.14053 -0.00029 0.00000 -0.00249 -0.00249 2.13804 A5 1.95729 0.00187 0.00000 0.01355 0.01355 1.97083 A6 2.18537 -0.00158 0.00000 -0.01106 -0.01106 2.17432 A7 1.74369 -0.00909 0.00000 -0.01813 -0.01813 1.72556 D1 3.14158 0.00000 0.00000 -0.00026 -0.00026 3.14132 D2 -0.00001 0.00000 0.00000 -0.00022 -0.00022 -0.00023 D3 0.00001 -0.00000 0.00000 0.00015 0.00015 0.00016 D4 -3.14158 -0.00000 0.00000 0.00019 0.00019 -3.14139 D5 0.00001 -0.00000 0.00000 0.00021 0.00021 0.00022 D6 3.14159 0.00000 0.00000 -0.00020 -0.00020 3.14138 Item Value Threshold Converged? Maximum Force 0.009094 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.037667 0.001800 NO RMS Displacement 0.012846 0.001200 NO Predicted change in Energy=-1.187258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073640 0.000128 -0.081157 2 7 0 -0.025925 0.000026 1.238399 3 1 0 0.782078 -0.000058 1.843204 4 1 0 -1.008294 -0.000000 1.569106 5 8 0 -0.901609 -0.000047 -0.857473 6 8 0 -2.614913 -0.000012 0.718653 7 1 0 1.086108 -0.000036 -0.511064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.323307 0.000000 3 H 2.050622 1.009286 0.000000 4 H 1.973308 1.036540 1.811232 0.000000 5 O 1.246506 2.271454 3.182524 2.428923 0.000000 6 O 2.804998 2.640643 3.578291 1.817827 2.328000 7 H 1.099961 2.072979 2.373818 2.951886 2.017677 6 7 6 O 0.000000 7 H 3.899970 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): 11.8669431 6.6206285 4.2496994 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.5821588919 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= 66 RedAO= T EigKep= 5.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.003843 0.000046 -0.006717 Rot= 0.999999 0.000007 -0.001062 -0.000011 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.900456794 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0095 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 -0.000118140 -0.000051332 -0.000227518 2 7 -0.000023197 0.000012503 0.000008990 3 1 0.000031285 0.000004059 -0.000015691 4 1 -0.000311052 -0.000001168 0.000055982 5 8 -0.024606135 0.000020392 0.022801968 6 8 0.024989412 -0.000000566 -0.022642616 7 1 0.000037828 0.000016113 0.000018884 ------------------------------------------------------------------- Cartesian Forces: Max 0.024989412 RMS 0.010380208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033721178 RMS 0.007742842 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-04 DEPred=-1.19D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 3.2273D-01 8.5502D-02 Trust test= 1.08D+00 RLast= 2.85D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63397 R2 -0.00291 0.81140 R3 0.00083 0.00950 0.35223 R4 -0.00262 0.00831 -0.00087 0.46639 R5 0.04528 0.01453 0.00086 -0.00284 0.36708 R6 0.01051 0.02648 -0.00421 -0.00136 -0.00834 A1 -0.01131 0.15798 -0.01011 0.00773 0.05088 A2 0.01032 -0.08621 0.00580 -0.00676 -0.03229 A3 0.00996 -0.07915 -0.00095 -0.00781 -0.02644 A4 0.01687 0.00622 0.00080 0.00050 0.00281 A5 0.00114 0.00173 -0.00017 -0.00348 0.04102 A6 -0.01801 -0.00794 -0.00063 0.00298 -0.04383 A7 -0.02392 0.10406 0.00548 0.00793 0.06437 D1 -0.00019 0.00022 -0.00000 0.00002 0.00020 D2 -0.00034 0.00046 -0.00002 0.00003 -0.00017 D3 0.00005 -0.00001 -0.00000 -0.00000 -0.00028 D4 -0.00010 0.00023 -0.00002 0.00001 -0.00064 D5 -0.00012 0.00016 -0.00001 0.00002 -0.00039 D6 -0.00026 0.00045 -0.00002 0.00002 -0.00038 R6 A1 A2 A3 A4 R6 0.42320 A1 -0.00955 0.32963 A2 0.00425 -0.05423 0.19087 A3 0.00631 -0.09984 0.05342 0.22726 A4 -0.00160 0.01920 -0.01076 -0.01087 0.15666 A5 -0.00895 -0.01573 0.01365 0.00242 -0.01088 A6 0.01055 -0.00347 -0.00289 0.00846 0.01422 A7 0.04685 0.12997 -0.06990 -0.06190 -0.01365 D1 -0.00003 -0.00003 0.00005 -0.00004 0.00005 D2 -0.00012 0.00037 -0.00012 -0.00030 0.00014 D3 -0.00002 0.00021 -0.00011 -0.00010 0.00001 D4 -0.00011 0.00061 -0.00028 -0.00036 0.00011 D5 -0.00010 0.00032 -0.00014 -0.00021 0.00011 D6 -0.00011 0.00057 -0.00023 -0.00039 0.00013 A5 A6 A7 D1 D2 A5 0.15662 A6 0.01426 0.13152 A7 -0.01346 0.02710 0.42584 D1 -0.00012 0.00008 -0.00001 0.02957 D2 0.00001 -0.00015 0.00018 0.00450 0.04029 D3 0.00013 -0.00014 0.00013 0.00023 0.00063 D4 0.00027 -0.00037 0.00032 0.00308 0.00849 D5 0.00013 -0.00024 0.00002 0.00279 0.00767 D6 0.00013 -0.00025 0.00041 0.00400 0.01098 D3 D4 D5 D6 D3 0.02796 D4 0.00044 0.03378 D5 0.00040 0.00529 0.03730 D6 0.00056 0.00755 0.00683 0.04229 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02930 0.03063 0.06440 0.09664 Eigenvalues --- 0.13498 0.16580 0.26348 0.33593 0.35365 Eigenvalues --- 0.46574 0.49829 0.64434 0.948501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16989663D-06 EMin= 2.79287200D-02 Quartic linear search produced a step of 0.07444. Iteration 1 RMS(Cart)= 0.00307485 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 2.50069 0.00007 0.00027 -0.00036 -0.00009 2.50060 R2 2.35556 -0.00040 -0.00038 0.00046 0.00007 2.35563 R3 2.07862 0.00003 0.00014 -0.00005 0.00009 2.07871 R4 1.90727 0.00002 0.00000 0.00009 0.00009 1.90737 R5 1.95878 0.00031 -0.00024 0.00212 0.00188 1.96065 R6 4.39928 -0.03372 0.00000 0.00000 -0.00000 4.39928 A1 2.16779 -0.00054 0.00037 -0.00112 -0.00076 2.16704 A2 2.04765 0.00024 -0.00066 0.00108 0.00042 2.04807 A3 2.06774 0.00031 0.00029 0.00004 0.00034 2.06808 A4 2.13804 -0.00001 -0.00019 -0.00024 -0.00042 2.13762 A5 1.97083 -0.00004 0.00101 -0.00236 -0.00135 1.96948 A6 2.17432 0.00005 -0.00082 0.00260 0.00177 2.17609 A7 1.72556 -0.00112 -0.00135 -0.00138 -0.00273 1.72284 D1 3.14132 0.00001 -0.00002 0.00047 0.00045 -3.14141 D2 -0.00023 0.00001 -0.00002 0.00037 0.00036 0.00013 D3 0.00016 -0.00001 0.00001 -0.00026 -0.00025 -0.00009 D4 -3.14139 -0.00001 0.00001 -0.00035 -0.00034 3.14146 D5 0.00022 -0.00001 0.00002 -0.00039 -0.00038 -0.00015 D6 3.14138 0.00001 -0.00002 0.00034 0.00033 -3.14147 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.008092 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-2.194853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073861 -0.000075 -0.081485 2 7 0 -0.027048 -0.000025 1.237923 3 1 0 0.780631 0.000022 1.843242 4 1 0 -1.011141 0.000005 1.566612 5 8 0 -0.901215 0.000051 -0.858082 6 8 0 -2.610631 -0.000004 0.722260 7 1 0 1.086629 0.000025 -0.510803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.323261 0.000000 3 H 2.050389 1.009335 0.000000 4 H 1.973183 1.037533 1.813000 0.000000 5 O 1.246546 2.270992 3.182099 2.427185 0.000000 6 O 2.802231 2.634541 3.571730 1.808673 2.328000 7 H 1.100006 2.073239 2.373850 2.952337 2.017951 6 7 6 O 0.000000 7 H 3.897458 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): 11.8587272 6.6408596 4.2569676 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.6315062717 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= 66 RedAO= T EigKep= 5.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001141 -0.000069 -0.000268 Rot= 1.000000 -0.000015 -0.000389 0.000017 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.900458660 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0095 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 0.000005911 0.000032277 0.000081050 2 7 -0.000000397 -0.000007363 -0.000053112 3 1 -0.000006454 -0.000002541 0.000004469 4 1 0.000049320 0.000000062 0.000017802 5 8 -0.024685547 -0.000013506 0.022786175 6 8 0.024648865 0.000001194 -0.022829988 7 1 -0.000011698 -0.000010122 -0.000006396 ------------------------------------------------------------------- Cartesian Forces: Max 0.024685547 RMS 0.010367933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033597585 RMS 0.007707966 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-06 DEPred=-2.19D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-03 DXNew= 3.2273D-01 1.2640D-02 Trust test= 8.50D-01 RLast= 4.21D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63532 R2 -0.00614 0.81622 R3 0.00121 0.00863 0.35233 R4 -0.00248 0.00804 -0.00083 0.46640 R5 0.04759 0.01097 0.00144 -0.00270 0.36919 R6 0.00944 0.02855 -0.00450 -0.00145 -0.00976 A1 -0.01634 0.16721 -0.01142 0.00736 0.04497 A2 0.01228 -0.08945 0.00630 -0.00662 -0.03025 A3 0.01303 -0.08514 -0.00014 -0.00757 -0.02257 A4 0.01713 0.00520 0.00087 0.00052 0.00339 A5 0.00011 0.00478 -0.00043 -0.00354 0.03939 A6 -0.01724 -0.00998 -0.00044 0.00302 -0.04278 A7 -0.03246 0.11662 0.00324 0.00729 0.05562 D1 0.00013 -0.00067 0.00008 0.00004 0.00074 D2 -0.00008 -0.00023 0.00005 0.00005 0.00026 D3 -0.00013 0.00048 -0.00005 -0.00002 -0.00058 D4 -0.00034 0.00092 -0.00008 -0.00000 -0.00106 D5 -0.00041 0.00098 -0.00009 0.00000 -0.00089 D6 -0.00003 -0.00020 0.00004 0.00004 0.00001 R6 A1 A2 A3 A4 R6 0.42395 A1 -0.00615 0.34446 A2 0.00299 -0.05963 0.19278 A3 0.00418 -0.10926 0.05691 0.23319 A4 -0.00185 0.01805 -0.01026 -0.01021 0.15663 A5 -0.00811 -0.01212 0.01218 0.00028 -0.01087 A6 0.00996 -0.00593 -0.00192 0.00994 0.01424 A7 0.05221 0.15335 -0.07802 -0.07715 -0.01622 D1 -0.00029 -0.00121 0.00052 0.00067 0.00007 D2 -0.00033 -0.00056 0.00025 0.00026 0.00017 D3 0.00013 0.00086 -0.00037 -0.00049 -0.00000 D4 0.00009 0.00151 -0.00064 -0.00091 0.00009 D5 0.00014 0.00139 -0.00057 -0.00086 0.00009 D6 -0.00031 -0.00029 0.00011 0.00013 0.00015 A5 A6 A7 D1 D2 A5 0.15676 A6 0.01411 0.13164 A7 -0.00589 0.02212 0.45796 D1 -0.00026 0.00019 -0.00228 0.02963 D2 -0.00010 -0.00006 -0.00159 0.00454 0.04032 D3 0.00020 -0.00020 0.00138 0.00020 0.00061 D4 0.00036 -0.00046 0.00207 0.00304 0.00846 D5 0.00025 -0.00034 0.00210 0.00274 0.00763 D6 0.00003 -0.00017 -0.00123 0.00404 0.01102 D3 D4 D5 D6 D3 0.02798 D4 0.00047 0.03381 D5 0.00043 0.00532 0.03734 D6 0.00054 0.00752 0.00679 0.04232 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02939 0.03066 0.06442 0.09948 Eigenvalues --- 0.13466 0.16729 0.26194 0.34551 0.35414 Eigenvalues --- 0.46605 0.51231 0.64747 0.981971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23677463D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83202 0.16798 Iteration 1 RMS(Cart)= 0.00044860 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 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 2.50060 -0.00003 0.00001 -0.00004 -0.00002 2.50058 R2 2.35563 0.00006 -0.00001 -0.00002 -0.00003 2.35560 R3 2.07871 -0.00001 -0.00001 -0.00000 -0.00002 2.07870 R4 1.90737 -0.00000 -0.00002 0.00000 -0.00001 1.90735 R5 1.96065 -0.00004 -0.00032 0.00005 -0.00026 1.96039 R6 4.39928 -0.03360 0.00000 0.00000 0.00000 4.39928 A1 2.16704 0.00010 0.00013 0.00007 0.00019 2.16723 A2 2.04807 -0.00004 -0.00007 -0.00004 -0.00011 2.04796 A3 2.06808 -0.00006 -0.00006 -0.00003 -0.00009 2.06799 A4 2.13762 -0.00001 0.00007 -0.00008 -0.00001 2.13760 A5 1.96948 0.00004 0.00023 0.00014 0.00037 1.96985 A6 2.17609 -0.00003 -0.00030 -0.00006 -0.00035 2.17573 A7 1.72284 0.00014 0.00046 -0.00020 0.00026 1.72310 D1 -3.14141 -0.00001 -0.00008 -0.00018 -0.00026 3.14152 D2 0.00013 -0.00001 -0.00006 -0.00012 -0.00018 -0.00005 D3 -0.00009 0.00001 0.00004 0.00010 0.00014 0.00005 D4 3.14146 0.00001 0.00006 0.00017 0.00022 -3.14151 D5 -0.00015 0.00001 0.00006 0.00018 0.00024 0.00009 D6 -3.14147 -0.00001 -0.00005 -0.00011 -0.00016 3.14155 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.398888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3233 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2465 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0093 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0375 -DE/DX = 0.0 ! ! R6 R(5,6) 2.328 -DE/DX = -0.0336 ! ! A1 A(2,1,5) 124.162 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 117.3459 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.4921 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.4764 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.843 -DE/DX = 0.0 ! ! A6 A(3,2,4) 124.6807 -DE/DX = 0.0 ! ! A7 A(1,5,6) 98.7113 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0103 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0076 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0052 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0079 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0088 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03716320 RMS(Int)= 0.00009157 Iteration 2 RMS(Cart)= 0.00028673 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089829 0.000040 -0.087203 2 7 0 -0.022175 0.000006 1.231298 3 1 0 0.780386 -0.000009 1.843377 4 1 0 -1.008748 -0.000034 1.552017 5 8 0 -0.878515 -0.000021 -0.872151 6 8 0 -2.675902 0.000019 0.760204 7 1 0 1.106210 -0.000001 -0.507875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.323250 0.000000 3 H 2.050368 1.009329 0.000000 4 H 1.973299 1.037394 1.812703 0.000000 5 O 1.246528 2.271083 3.182145 2.427664 0.000000 6 O 2.892640 2.695218 3.622043 1.845636 2.428000 7 H 1.099998 2.073156 2.373720 2.952321 2.017878 6 7 6 O 0.000000 7 H 3.989035 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): 11.7470387 6.2530620 4.0808084 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.4077113209 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= 66 RedAO= T EigKep= 5.24D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012449 0.000027 0.002353 Rot= 0.999999 0.000013 -0.001093 -0.000006 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.894360096 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0095 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 -0.003242841 -0.000015511 -0.004545026 2 7 -0.002876279 0.000002760 0.000760284 3 1 -0.000528948 0.000000858 0.000415186 4 1 0.001118279 0.000001194 0.001387540 5 8 -0.019228592 0.000006670 0.020952183 6 8 0.024190322 -0.000001083 -0.019371454 7 1 0.000568059 0.000005111 0.000401287 ------------------------------------------------------------------- Cartesian Forces: Max 0.024190322 RMS 0.009292326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030931056 RMS 0.007545443 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63532 R2 -0.00614 0.81622 R3 0.00121 0.00863 0.35233 R4 -0.00248 0.00804 -0.00083 0.46640 R5 0.04759 0.01097 0.00144 -0.00270 0.36919 R6 0.00944 0.02855 -0.00450 -0.00145 -0.00976 A1 -0.01634 0.16721 -0.01142 0.00736 0.04497 A2 0.01228 -0.08945 0.00630 -0.00662 -0.03025 A3 0.01303 -0.08514 -0.00014 -0.00757 -0.02257 A4 0.01713 0.00520 0.00087 0.00052 0.00339 A5 0.00011 0.00478 -0.00043 -0.00354 0.03939 A6 -0.01724 -0.00998 -0.00044 0.00302 -0.04278 A7 -0.03246 0.11662 0.00324 0.00729 0.05562 D1 0.00013 -0.00067 0.00008 0.00004 0.00074 D2 -0.00008 -0.00023 0.00005 0.00005 0.00026 D3 -0.00013 0.00048 -0.00005 -0.00002 -0.00058 D4 -0.00034 0.00092 -0.00008 -0.00000 -0.00106 D5 -0.00041 0.00098 -0.00009 0.00000 -0.00089 D6 -0.00003 -0.00020 0.00004 0.00004 0.00001 R6 A1 A2 A3 A4 R6 0.42395 A1 -0.00615 0.34446 A2 0.00299 -0.05963 0.19278 A3 0.00418 -0.10926 0.05691 0.23319 A4 -0.00185 0.01805 -0.01026 -0.01021 0.15663 A5 -0.00811 -0.01212 0.01218 0.00028 -0.01087 A6 0.00996 -0.00593 -0.00192 0.00994 0.01424 A7 0.05221 0.15335 -0.07802 -0.07715 -0.01622 D1 -0.00029 -0.00121 0.00052 0.00067 0.00007 D2 -0.00033 -0.00056 0.00025 0.00026 0.00017 D3 0.00013 0.00086 -0.00037 -0.00049 -0.00000 D4 0.00009 0.00151 -0.00064 -0.00091 0.00009 D5 0.00014 0.00139 -0.00057 -0.00086 0.00009 D6 -0.00031 -0.00029 0.00011 0.00013 0.00015 A5 A6 A7 D1 D2 A5 0.15676 A6 0.01411 0.13164 A7 -0.00589 0.02212 0.45796 D1 -0.00026 0.00019 -0.00228 0.02963 D2 -0.00010 -0.00006 -0.00159 0.00454 0.04032 D3 0.00020 -0.00020 0.00138 0.00020 0.00061 D4 0.00036 -0.00046 0.00207 0.00304 0.00846 D5 0.00025 -0.00034 0.00210 0.00274 0.00763 D6 0.00003 -0.00017 -0.00123 0.00404 0.01102 D3 D4 D5 D6 D3 0.02798 D4 0.00047 0.03381 D5 0.00043 0.00532 0.03734 D6 0.00054 0.00752 0.00679 0.04232 ITU= 0 Eigenvalues --- 0.02793 0.02939 0.03066 0.06442 0.09948 Eigenvalues --- 0.13466 0.16729 0.26194 0.34551 0.35414 Eigenvalues --- 0.46605 0.51231 0.64747 0.981971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33828109D-04 EMin= 2.79315711D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01403116 RMS(Int)= 0.00008290 Iteration 2 RMS(Cart)= 0.00007827 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 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 2.50058 0.00275 0.00000 0.00348 0.00348 2.50406 R2 2.35560 -0.00485 0.00000 -0.00474 -0.00474 2.35086 R3 2.07870 0.00037 0.00000 0.00164 0.00164 2.08034 R4 1.90735 -0.00017 0.00000 0.00007 0.00007 1.90743 R5 1.96039 -0.00063 0.00000 -0.00265 -0.00265 1.95774 R6 4.58826 -0.03093 0.00000 0.00000 0.00000 4.58826 A1 2.16723 -0.00250 0.00000 0.00435 0.00435 2.17158 A2 2.04796 0.00064 0.00000 -0.00815 -0.00816 2.03981 A3 2.06799 0.00186 0.00000 0.00380 0.00380 2.07179 A4 2.13760 -0.00026 0.00000 -0.00277 -0.00277 2.13483 A5 1.96985 0.00176 0.00000 0.01300 0.01300 1.98285 A6 2.17573 -0.00150 0.00000 -0.01023 -0.01023 2.16550 A7 1.72310 -0.00882 0.00000 -0.01916 -0.01916 1.70394 D1 3.14152 0.00000 0.00000 -0.00094 -0.00093 3.14058 D2 -0.00005 0.00000 0.00000 -0.00065 -0.00065 -0.00069 D3 0.00005 -0.00000 0.00000 0.00053 0.00053 0.00058 D4 -3.14151 -0.00000 0.00000 0.00082 0.00081 -3.14069 D5 0.00009 -0.00000 0.00000 0.00088 0.00089 0.00098 D6 3.14155 0.00000 0.00000 -0.00059 -0.00060 3.14095 Item Value Threshold Converged? Maximum Force 0.008823 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.042453 0.001800 NO RMS Displacement 0.014062 0.001200 NO Predicted change in Energy=-1.170072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085279 0.000458 -0.092176 2 7 0 -0.031007 0.000114 1.227804 3 1 0 0.771367 -0.000115 1.840189 4 1 0 -1.013034 -0.000197 1.557805 5 8 0 -0.875231 -0.000290 -0.882752 6 8 0 -2.653437 0.000116 0.770477 7 1 0 1.107149 -0.000085 -0.501679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.325092 0.000000 3 H 2.050549 1.009366 0.000000 4 H 1.982103 1.035991 1.806606 0.000000 5 O 1.244023 2.273139 3.182090 2.444445 0.000000 6 O 2.871365 2.662008 3.587975 1.819563 2.428000 7 H 1.100868 2.070389 2.365818 2.955783 2.018675 6 7 6 O 0.000000 7 H 3.969936 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): 11.6619587 6.3656169 4.1178896 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.6511669780 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= 66 RedAO= T EigKep= 5.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.004632 0.000091 -0.006973 Rot= 0.999999 0.000049 -0.001288 -0.000018 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.894485861 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0095 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 -0.000078467 -0.000189943 -0.000199209 2 7 0.000019070 0.000039013 0.000040130 3 1 0.000018267 0.000013197 0.000001398 4 1 -0.000276814 0.000006371 0.000032113 5 8 -0.021637631 0.000079451 0.020199605 6 8 0.021913743 -0.000009192 -0.020090050 7 1 0.000041832 0.000061103 0.000016013 ------------------------------------------------------------------- Cartesian Forces: Max 0.021913743 RMS 0.009155298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029728455 RMS 0.006825675 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-04 DEPred=-1.17D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 3.2273D-01 8.4640D-02 Trust test= 1.07D+00 RLast= 2.82D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63519 R2 -0.00450 0.81088 R3 0.00096 0.00927 0.35226 R4 -0.00273 0.00838 -0.00085 0.46643 R5 0.04404 0.01674 0.00104 -0.00240 0.37123 R6 0.01039 0.02624 -0.00426 -0.00139 -0.00836 A1 -0.01154 0.15766 -0.01059 0.00726 0.04659 A2 0.01000 -0.08519 0.00596 -0.00653 -0.03030 A3 0.01046 -0.07975 -0.00064 -0.00757 -0.02412 A4 0.01672 0.00577 0.00084 0.00057 0.00387 A5 0.00163 0.00308 -0.00039 -0.00381 0.03657 A6 -0.01835 -0.00885 -0.00045 0.00324 -0.04044 A7 -0.02419 0.09783 0.00507 0.00754 0.06432 D1 -0.00052 0.00045 -0.00000 0.00009 0.00095 D2 -0.00053 0.00055 -0.00001 0.00008 0.00040 D3 0.00026 -0.00020 -0.00000 -0.00004 -0.00070 D4 0.00025 -0.00010 -0.00001 -0.00005 -0.00125 D5 0.00022 -0.00011 -0.00001 -0.00004 -0.00109 D6 -0.00041 0.00047 -0.00001 0.00007 0.00014 R6 A1 A2 A3 A4 R6 0.42310 A1 -0.00914 0.33653 A2 0.00423 -0.05679 0.19188 A3 0.00595 -0.10411 0.05496 0.22996 A4 -0.00175 0.01791 -0.01011 -0.01022 0.15671 A5 -0.00823 -0.01027 0.01098 -0.00041 -0.01130 A6 0.00998 -0.00765 -0.00087 0.01064 0.01459 A7 0.04560 0.13195 -0.06942 -0.06419 -0.01576 D1 0.00000 -0.00071 0.00041 0.00028 0.00014 D2 -0.00012 -0.00021 0.00018 -0.00001 0.00021 D3 -0.00005 0.00056 -0.00030 -0.00026 -0.00004 D4 -0.00018 0.00106 -0.00054 -0.00055 0.00003 D5 -0.00014 0.00091 -0.00046 -0.00048 0.00003 D6 -0.00013 0.00001 0.00005 -0.00010 0.00019 A5 A6 A7 D1 D2 A5 0.15883 A6 0.01247 0.13294 A7 -0.00534 0.02110 0.40810 D1 -0.00070 0.00056 -0.00034 0.02964 D2 -0.00040 0.00020 -0.00025 0.00455 0.04033 D3 0.00047 -0.00043 0.00021 0.00019 0.00060 D4 0.00077 -0.00080 0.00031 0.00303 0.00845 D5 0.00068 -0.00070 0.00023 0.00273 0.00762 D6 -0.00023 0.00005 -0.00008 0.00404 0.01102 D3 D4 D5 D6 D3 0.02798 D4 0.00047 0.03382 D5 0.00043 0.00533 0.03735 D6 0.00054 0.00751 0.00679 0.04232 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02942 0.03067 0.06442 0.10215 Eigenvalues --- 0.13618 0.16853 0.26017 0.33495 0.35393 Eigenvalues --- 0.46579 0.49659 0.64509 0.945521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56659464D-06 EMin= 2.79323611D-02 Quartic linear search produced a step of 0.06557. Iteration 1 RMS(Cart)= 0.00269094 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 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 2.50406 0.00009 0.00023 -0.00025 -0.00002 2.50404 R2 2.35086 -0.00028 -0.00031 0.00041 0.00010 2.35096 R3 2.08034 0.00003 0.00011 -0.00001 0.00010 2.08043 R4 1.90743 0.00002 0.00000 0.00007 0.00008 1.90750 R5 1.95774 0.00027 -0.00017 0.00166 0.00149 1.95923 R6 4.58826 -0.02973 0.00000 0.00000 0.00000 4.58826 A1 2.17158 -0.00047 0.00029 -0.00086 -0.00058 2.17100 A2 2.03981 0.00020 -0.00053 0.00085 0.00031 2.04012 A3 2.07179 0.00027 0.00025 0.00002 0.00027 2.07206 A4 2.13483 0.00003 -0.00018 -0.00001 -0.00020 2.13464 A5 1.98285 -0.00007 0.00085 -0.00191 -0.00106 1.98179 A6 2.16550 0.00004 -0.00067 0.00193 0.00125 2.16676 A7 1.70394 -0.00095 -0.00126 -0.00110 -0.00236 1.70158 D1 3.14058 0.00005 -0.00006 0.00169 0.00163 -3.14097 D2 -0.00069 0.00004 -0.00004 0.00107 0.00103 0.00034 D3 0.00058 -0.00003 0.00003 -0.00101 -0.00097 -0.00039 D4 -3.14069 -0.00005 0.00005 -0.00163 -0.00158 3.14092 D5 0.00098 -0.00005 0.00006 -0.00172 -0.00167 -0.00069 D6 3.14095 0.00003 -0.00004 0.00102 0.00098 -3.14125 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.007134 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-1.757340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085441 -0.000283 -0.092488 2 7 0 -0.031996 -0.000082 1.227380 3 1 0 0.769996 0.000010 1.840332 4 1 0 -1.015404 0.000241 1.555735 5 8 0 -0.874877 0.000237 -0.883379 6 8 0 -2.649662 -0.000159 0.773522 7 1 0 1.107588 0.000037 -0.501435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.325082 0.000000 3 H 2.050466 1.009407 0.000000 4 H 1.982044 1.036778 1.807941 0.000000 5 O 1.244073 2.272829 3.181856 2.443158 0.000000 6 O 2.868930 2.656720 3.582199 1.811810 2.428000 7 H 1.100919 2.070616 2.365975 2.956187 2.018922 6 7 6 O 0.000000 7 H 3.967675 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): 11.6573175 6.3811763 4.1238144 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.6917959038 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= 66 RedAO= T EigKep= 5.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001003 -0.000124 -0.000324 Rot= 1.000000 -0.000101 -0.000338 0.000019 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.894487364 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0095 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 -0.000002330 0.000119614 0.000057754 2 7 0.000030182 -0.000020544 -0.000043838 3 1 -0.000003926 -0.000006935 0.000005648 4 1 0.000006454 -0.000010427 0.000013259 5 8 -0.021664451 -0.000051756 0.020198551 6 8 0.021640671 0.000009792 -0.020228239 7 1 -0.000006600 -0.000039743 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.021664451 RMS 0.009141366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029622655 RMS 0.006795984 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-06 DEPred=-1.76D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-03 DXNew= 3.2273D-01 1.4053D-02 Trust test= 8.56D-01 RLast= 4.68D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63661 R2 -0.00684 0.81366 R3 0.00128 0.00879 0.35233 R4 -0.00269 0.00841 -0.00085 0.46642 R5 0.04484 0.01708 0.00111 -0.00253 0.36896 R6 0.00946 0.02758 -0.00446 -0.00140 -0.00856 A1 -0.01528 0.16232 -0.01133 0.00732 0.04715 A2 0.01143 -0.08676 0.00622 -0.00657 -0.03086 A3 0.01281 -0.08293 -0.00015 -0.00758 -0.02406 A4 0.01675 0.00590 0.00083 0.00056 0.00358 A5 0.00118 0.00365 -0.00046 -0.00379 0.03677 A6 -0.01793 -0.00955 -0.00037 0.00323 -0.04036 A7 -0.03063 0.10445 0.00384 0.00773 0.06713 D1 0.00094 -0.00257 0.00035 0.00015 0.00252 D2 0.00030 -0.00113 0.00019 0.00012 0.00123 D3 -0.00071 0.00185 -0.00024 -0.00009 -0.00180 D4 -0.00135 0.00329 -0.00040 -0.00013 -0.00310 D5 -0.00131 0.00303 -0.00038 -0.00011 -0.00270 D6 0.00018 -0.00063 0.00013 0.00008 0.00057 R6 A1 A2 A3 A4 R6 0.42366 A1 -0.00702 0.34359 A2 0.00347 -0.05914 0.19260 A3 0.00457 -0.10895 0.05664 0.23319 A4 -0.00174 0.01813 -0.01024 -0.01031 0.15668 A5 -0.00800 -0.00968 0.01082 -0.00085 -0.01126 A6 0.00974 -0.00845 -0.00058 0.01116 0.01458 A7 0.04906 0.14272 -0.07270 -0.07193 -0.01519 D1 -0.00102 -0.00506 0.00216 0.00289 0.00025 D2 -0.00070 -0.00263 0.00114 0.00145 0.00027 D3 0.00064 0.00350 -0.00149 -0.00201 -0.00012 D4 0.00096 0.00593 -0.00252 -0.00346 -0.00010 D5 0.00092 0.00542 -0.00227 -0.00319 -0.00008 D6 -0.00052 -0.00156 0.00066 0.00087 0.00021 A5 A6 A7 D1 D2 A5 0.15876 A6 0.01250 0.13292 A7 -0.00427 0.01946 0.42199 D1 -0.00108 0.00084 -0.00890 0.03062 D2 -0.00061 0.00035 -0.00496 0.00514 0.04068 D3 0.00073 -0.00061 0.00603 -0.00045 0.00022 D4 0.00120 -0.00110 0.00997 0.00200 0.00783 D5 0.00107 -0.00099 0.00909 0.00169 0.00700 D6 -0.00036 0.00016 -0.00306 0.00451 0.01129 D3 D4 D5 D6 D3 0.02839 D4 0.00114 0.03490 D5 0.00111 0.00643 0.03845 D6 0.00023 0.00700 0.00629 0.04252 ITU= 1 1 0 Eigenvalues --- 0.02795 0.03020 0.03266 0.06439 0.10262 Eigenvalues --- 0.13612 0.16874 0.25890 0.33407 0.35406 Eigenvalues --- 0.46599 0.50620 0.64722 0.963141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03192065D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68258 0.31742 Iteration 1 RMS(Cart)= 0.00034447 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 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 2.50404 -0.00003 0.00001 -0.00004 -0.00003 2.50401 R2 2.35096 0.00004 -0.00003 0.00003 -0.00000 2.35095 R3 2.08043 -0.00000 -0.00003 0.00002 -0.00001 2.08043 R4 1.90750 0.00000 -0.00002 0.00002 -0.00000 1.90750 R5 1.95923 -0.00000 -0.00047 0.00045 -0.00002 1.95920 R6 4.58826 -0.02962 0.00000 0.00000 0.00000 4.58826 A1 2.17100 0.00006 0.00018 -0.00011 0.00008 2.17108 A2 2.04012 -0.00003 -0.00010 0.00006 -0.00004 2.04008 A3 2.07206 -0.00004 -0.00009 0.00005 -0.00004 2.07202 A4 2.13464 -0.00000 0.00006 -0.00005 0.00001 2.13465 A5 1.98179 0.00001 0.00034 -0.00025 0.00009 1.98188 A6 2.16676 -0.00001 -0.00040 0.00029 -0.00010 2.16665 A7 1.70158 0.00008 0.00075 -0.00066 0.00009 1.70167 D1 -3.14097 -0.00003 -0.00052 -0.00041 -0.00093 3.14128 D2 0.00034 -0.00002 -0.00033 -0.00018 -0.00050 -0.00017 D3 -0.00039 0.00002 0.00031 0.00028 0.00059 0.00019 D4 3.14092 0.00004 0.00050 0.00051 0.00101 -3.14126 D5 -0.00069 0.00004 0.00053 0.00051 0.00104 0.00035 D6 -3.14125 -0.00002 -0.00031 -0.00019 -0.00050 3.14143 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-7.721101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3251 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2441 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0094 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0368 -DE/DX = 0.0 ! ! R6 R(5,6) 2.428 -DE/DX = -0.0296 ! ! A1 A(2,1,5) 124.3893 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 116.8902 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.7204 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3056 -DE/DX = 0.0 ! ! A5 A(1,2,4) 113.5484 -DE/DX = 0.0 ! ! A6 A(3,2,4) 124.1459 -DE/DX = 0.0 ! ! A7 A(1,5,6) 97.4935 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0356 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0193 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0225 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0388 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0395 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03721785 RMS(Int)= 0.00008695 Iteration 2 RMS(Cart)= 0.00028039 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101413 0.000143 -0.098249 2 7 0 -0.027043 0.000034 1.220576 3 1 0 0.769792 -0.000012 1.840216 4 1 0 -1.013118 -0.000133 1.540790 5 8 0 -0.852204 -0.000114 -0.897204 6 8 0 -2.714706 0.000089 0.812144 7 1 0 1.126951 -0.000008 -0.498605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.325066 0.000000 3 H 2.050458 1.009406 0.000000 4 H 1.982076 1.036765 1.807879 0.000000 5 O 1.244072 2.272858 3.181877 2.443299 0.000000 6 O 2.959618 2.718520 3.632996 1.851033 2.528000 7 H 1.100915 2.070575 2.365934 2.956184 2.018894 6 7 6 O 0.000000 7 H 4.059111 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): 11.5909359 5.9993145 3.9531939 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.5251727835 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= 66 RedAO= T EigKep= 5.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012270 0.000034 0.002849 Rot= 0.999999 0.000072 -0.001030 0.000002 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.889117594 A.U. after 16 cycles NFock= 16 Conv=0.10D-08 -V/T= 2.0095 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 -0.002870701 -0.000059962 -0.004465862 2 7 -0.002971405 0.000009926 0.000868564 3 1 -0.000518218 0.000003341 0.000387526 4 1 0.001232467 0.000005397 0.001253091 5 8 -0.016633701 0.000026041 0.018628184 6 8 0.021248956 -0.000004518 -0.017085489 7 1 0.000512602 0.000019775 0.000413986 ------------------------------------------------------------------- Cartesian Forces: Max 0.021248956 RMS 0.008190694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027207779 RMS 0.006712064 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63661 R2 -0.00684 0.81366 R3 0.00128 0.00879 0.35233 R4 -0.00269 0.00841 -0.00085 0.46642 R5 0.04484 0.01708 0.00111 -0.00253 0.36896 R6 0.00946 0.02758 -0.00446 -0.00140 -0.00856 A1 -0.01528 0.16232 -0.01133 0.00732 0.04715 A2 0.01143 -0.08676 0.00622 -0.00657 -0.03086 A3 0.01281 -0.08293 -0.00015 -0.00758 -0.02406 A4 0.01675 0.00590 0.00083 0.00056 0.00358 A5 0.00118 0.00365 -0.00046 -0.00379 0.03677 A6 -0.01793 -0.00955 -0.00037 0.00323 -0.04036 A7 -0.03063 0.10445 0.00384 0.00773 0.06713 D1 0.00094 -0.00257 0.00035 0.00015 0.00252 D2 0.00030 -0.00113 0.00019 0.00012 0.00123 D3 -0.00071 0.00185 -0.00024 -0.00009 -0.00180 D4 -0.00135 0.00329 -0.00040 -0.00013 -0.00310 D5 -0.00131 0.00303 -0.00038 -0.00011 -0.00270 D6 0.00018 -0.00063 0.00013 0.00008 0.00057 R6 A1 A2 A3 A4 R6 0.42366 A1 -0.00702 0.34359 A2 0.00347 -0.05914 0.19260 A3 0.00457 -0.10895 0.05664 0.23319 A4 -0.00174 0.01813 -0.01024 -0.01031 0.15668 A5 -0.00800 -0.00968 0.01082 -0.00085 -0.01126 A6 0.00974 -0.00845 -0.00058 0.01116 0.01458 A7 0.04906 0.14272 -0.07270 -0.07193 -0.01519 D1 -0.00102 -0.00506 0.00216 0.00289 0.00025 D2 -0.00070 -0.00263 0.00114 0.00145 0.00027 D3 0.00064 0.00350 -0.00149 -0.00201 -0.00012 D4 0.00096 0.00593 -0.00252 -0.00346 -0.00010 D5 0.00092 0.00542 -0.00227 -0.00319 -0.00008 D6 -0.00052 -0.00156 0.00066 0.00087 0.00021 A5 A6 A7 D1 D2 A5 0.15876 A6 0.01250 0.13292 A7 -0.00427 0.01946 0.42199 D1 -0.00108 0.00084 -0.00890 0.03062 D2 -0.00061 0.00035 -0.00496 0.00514 0.04068 D3 0.00073 -0.00061 0.00603 -0.00045 0.00022 D4 0.00120 -0.00110 0.00997 0.00200 0.00783 D5 0.00107 -0.00099 0.00909 0.00169 0.00700 D6 -0.00036 0.00016 -0.00306 0.00451 0.01129 D3 D4 D5 D6 D3 0.02839 D4 0.00114 0.03490 D5 0.00111 0.00643 0.03845 D6 0.00023 0.00700 0.00629 0.04252 ITU= 0 Eigenvalues --- 0.02795 0.03020 0.03266 0.06439 0.10262 Eigenvalues --- 0.13612 0.16874 0.25890 0.33407 0.35406 Eigenvalues --- 0.46599 0.50620 0.64722 0.963141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28102630D-04 EMin= 2.79532959D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01573834 RMS(Int)= 0.00009987 Iteration 2 RMS(Cart)= 0.00010012 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 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 2.50401 0.00272 0.00000 0.00330 0.00330 2.50732 R2 2.35095 -0.00453 0.00000 -0.00420 -0.00420 2.34675 R3 2.08043 0.00033 0.00000 0.00152 0.00152 2.08195 R4 1.90750 -0.00017 0.00000 0.00012 0.00012 1.90763 R5 1.95920 -0.00079 0.00000 -0.00141 -0.00141 1.95779 R6 4.77723 -0.02721 0.00000 0.00000 0.00000 4.77723 A1 2.17108 -0.00248 0.00000 0.00356 0.00356 2.17464 A2 2.04008 0.00065 0.00000 -0.00733 -0.00733 2.03275 A3 2.07202 0.00184 0.00000 0.00376 0.00376 2.07578 A4 2.13465 -0.00023 0.00000 -0.00262 -0.00262 2.13203 A5 1.98188 0.00166 0.00000 0.01141 0.01141 1.99330 A6 2.16665 -0.00142 0.00000 -0.00879 -0.00880 2.15786 A7 1.70167 -0.00850 0.00000 -0.02039 -0.02039 1.68128 D1 3.14128 0.00002 0.00000 -0.00373 -0.00373 3.13756 D2 -0.00017 0.00001 0.00000 -0.00199 -0.00199 -0.00215 D3 0.00019 -0.00001 0.00000 0.00237 0.00236 0.00256 D4 -3.14126 -0.00002 0.00000 0.00411 0.00410 -3.13715 D5 0.00035 -0.00002 0.00000 0.00420 0.00421 0.00456 D6 3.14143 0.00001 0.00000 -0.00201 -0.00202 3.13941 Item Value Threshold Converged? Maximum Force 0.008504 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.048577 0.001800 NO RMS Displacement 0.015779 0.001200 NO Predicted change in Energy=-1.141424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097353 0.001862 -0.103277 2 7 0 -0.036658 0.000479 1.216752 3 1 0 0.759325 -0.000049 1.837594 4 1 0 -1.019646 -0.001778 1.543952 5 8 0 -0.848432 -0.001567 -0.908052 6 8 0 -2.689000 0.001165 0.824889 7 1 0 1.128143 -0.000112 -0.492191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.326815 0.000000 3 H 2.050656 1.009472 0.000000 4 H 1.990242 1.036017 1.803044 0.000000 5 O 1.241846 2.274593 3.181738 2.457974 0.000000 6 O 2.936878 2.681133 3.593955 1.817636 2.528000 7 H 1.101719 2.068150 2.358797 2.959540 2.019849 6 7 6 O 0.000000 7 H 4.037980 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): 11.5269438 6.1087435 3.9927691 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.7938878517 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= 66 RedAO= T EigKep= 5.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.005645 0.000108 -0.007218 Rot= 0.999999 0.000294 -0.001606 0.000014 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.889239095 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0094 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 -0.000101831 -0.000781933 -0.000146637 2 7 -0.000123837 0.000129576 -0.000007695 3 1 -0.000009224 0.000044715 0.000008522 4 1 -0.000049725 0.000073267 0.000082314 5 8 -0.018784329 0.000335038 0.017798178 6 8 0.019048153 -0.000060895 -0.017742770 7 1 0.000020792 0.000260231 0.000008087 ------------------------------------------------------------------- Cartesian Forces: Max 0.019048153 RMS 0.008012314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026031008 RMS 0.005975529 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-04 DEPred=-1.14D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 3.2273D-01 8.5158D-02 Trust test= 1.06D+00 RLast= 2.84D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63584 R2 -0.00471 0.80872 R3 0.00115 0.00912 0.35231 R4 -0.00270 0.00836 -0.00085 0.46643 R5 0.04383 0.01849 0.00100 -0.00244 0.36966 R6 0.01038 0.02567 -0.00433 -0.00143 -0.00827 A1 -0.01288 0.15759 -0.01100 0.00721 0.04752 A2 0.01027 -0.08466 0.00608 -0.00651 -0.03079 A3 0.01151 -0.08022 -0.00034 -0.00754 -0.02449 A4 0.01701 0.00539 0.00087 0.00054 0.00361 A5 0.00058 0.00515 -0.00056 -0.00378 0.03620 A6 -0.01759 -0.01055 -0.00031 0.00324 -0.03981 A7 -0.02400 0.09085 0.00477 0.00747 0.06891 D1 -0.00177 0.00189 0.00003 0.00033 0.00340 D2 -0.00118 0.00131 0.00002 0.00022 0.00171 D3 0.00113 -0.00118 -0.00002 -0.00021 -0.00240 D4 0.00172 -0.00176 -0.00003 -0.00032 -0.00409 D5 0.00153 -0.00161 -0.00004 -0.00029 -0.00363 D6 -0.00075 0.00089 0.00002 0.00014 0.00089 R6 A1 A2 A3 A4 R6 0.42298 A1 -0.00863 0.33994 A2 0.00413 -0.05774 0.19213 A3 0.00555 -0.10666 0.05570 0.23180 A4 -0.00190 0.01776 -0.01010 -0.01008 0.15664 A5 -0.00738 -0.00811 0.01009 -0.00172 -0.01109 A6 0.00929 -0.00965 0.00001 0.01180 0.01445 A7 0.04428 0.13158 -0.06821 -0.06512 -0.01635 D1 0.00021 -0.00270 0.00159 0.00111 0.00047 D2 -0.00003 -0.00134 0.00082 0.00047 0.00039 D3 -0.00020 0.00190 -0.00110 -0.00081 -0.00027 D4 -0.00043 0.00327 -0.00187 -0.00145 -0.00035 D5 -0.00035 0.00299 -0.00169 -0.00135 -0.00031 D6 -0.00011 -0.00078 0.00047 0.00027 0.00028 A5 A6 A7 D1 D2 A5 0.15833 A6 0.01276 0.13279 A7 0.00015 0.01620 0.38860 D1 -0.00273 0.00227 -0.00071 0.03080 D2 -0.00151 0.00113 -0.00047 0.00523 0.04072 D3 0.00185 -0.00158 0.00047 -0.00056 0.00016 D4 0.00306 -0.00271 0.00071 0.00180 0.00773 D5 0.00279 -0.00248 0.00061 0.00147 0.00689 D6 -0.00092 0.00065 -0.00032 0.00460 0.01134 D3 D4 D5 D6 D3 0.02847 D4 0.00126 0.03512 D5 0.00125 0.00667 0.03871 D6 0.00017 0.00691 0.00619 0.04256 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03024 0.03354 0.06439 0.10347 Eigenvalues --- 0.13568 0.16868 0.25363 0.32863 0.35403 Eigenvalues --- 0.46584 0.49639 0.64548 0.940581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99867273D-06 EMin= 2.79557447D-02 Quartic linear search produced a step of 0.05049. Iteration 1 RMS(Cart)= 0.00262708 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 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 2.50732 0.00010 0.00017 -0.00001 0.00016 2.50748 R2 2.34675 -0.00024 -0.00021 -0.00005 -0.00027 2.34648 R3 2.08195 0.00002 0.00008 0.00001 0.00009 2.08204 R4 1.90763 -0.00000 0.00001 0.00001 0.00001 1.90764 R5 1.95779 0.00007 -0.00007 0.00010 0.00002 1.95781 R6 4.77723 -0.02603 0.00000 0.00000 0.00000 4.77723 A1 2.17464 -0.00023 0.00018 0.00016 0.00032 2.17496 A2 2.03275 0.00010 -0.00037 -0.00003 -0.00042 2.03233 A3 2.07578 0.00013 0.00019 -0.00007 0.00011 2.07589 A4 2.13203 -0.00003 -0.00013 -0.00020 -0.00034 2.13169 A5 1.99330 0.00007 0.00058 0.00040 0.00097 1.99427 A6 2.15786 -0.00005 -0.00044 -0.00019 -0.00063 2.15722 A7 1.68128 -0.00067 -0.00103 -0.00069 -0.00172 1.67956 D1 3.13756 0.00021 -0.00019 0.00665 0.00646 -3.13916 D2 -0.00215 0.00011 -0.00010 0.00353 0.00343 0.00128 D3 0.00256 -0.00014 0.00012 -0.00420 -0.00408 -0.00152 D4 -3.13715 -0.00024 0.00021 -0.00732 -0.00711 3.13892 D5 0.00456 -0.00026 0.00021 -0.00756 -0.00735 -0.00278 D6 3.13941 0.00010 -0.00010 0.00354 0.00344 -3.14033 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.005618 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-3.742442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097048 -0.001111 -0.103608 2 7 0 -0.037460 -0.000284 1.216456 3 1 0 0.758509 0.000018 1.837329 4 1 0 -1.020265 0.001107 1.544254 5 8 0 -0.848080 0.000971 -0.908941 6 8 0 -2.686857 -0.000744 0.825902 7 1 0 1.128190 0.000042 -0.491725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.326900 0.000000 3 H 2.050553 1.009479 0.000000 4 H 1.990940 1.036031 1.802756 0.000000 5 O 1.241706 2.274735 3.181686 2.459231 0.000000 6 O 2.934981 2.678029 3.590756 1.814817 2.528000 7 H 1.101766 2.068000 2.358211 2.959910 2.019829 6 7 6 O 0.000000 7 H 4.036176 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): 11.5221823 6.1178501 3.9960820 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.8165490999 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= 66 RedAO= T EigKep= 5.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000510 -0.000174 -0.000546 Rot= 1.000000 -0.000518 -0.000123 -0.000029 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.889240876 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0094 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 0.000077554 0.000468045 0.000113112 2 7 0.000095552 -0.000076392 -0.000028763 3 1 0.000025835 -0.000026823 -0.000012099 4 1 -0.000113595 -0.000045640 -0.000030493 5 8 -0.018942273 -0.000201722 0.017762117 6 8 0.018859270 0.000038196 -0.017795980 7 1 -0.000002342 -0.000155665 -0.000007895 ------------------------------------------------------------------- Cartesian Forces: Max 0.018942273 RMS 0.008008950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025929937 RMS 0.005949223 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-06 DEPred=-3.74D-06 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.38D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63697 R2 -0.00552 0.80784 R3 0.00107 0.00942 0.35228 R4 -0.00298 0.00881 -0.00087 0.46646 R5 0.04134 0.02304 0.00073 -0.00227 0.36997 R6 0.01057 0.02457 -0.00418 -0.00132 -0.00686 A1 -0.01074 0.15204 -0.01050 0.00734 0.05035 A2 0.00901 -0.08174 0.00584 -0.00652 -0.03177 A3 0.01060 -0.07752 -0.00061 -0.00765 -0.02634 A4 0.01683 0.00554 0.00088 0.00059 0.00398 A5 0.00201 0.00339 -0.00054 -0.00402 0.03443 A6 -0.01884 -0.00893 -0.00034 0.00343 -0.03842 A7 -0.02149 0.08106 0.00590 0.00816 0.07843 D1 0.00096 -0.00186 0.00014 -0.00006 0.00075 D2 0.00031 -0.00078 0.00008 0.00001 0.00035 D3 -0.00075 0.00145 -0.00010 0.00005 -0.00065 D4 -0.00141 0.00253 -0.00015 0.00012 -0.00105 D5 -0.00117 0.00170 -0.00009 0.00015 -0.00031 D6 -0.00002 0.00022 -0.00000 -0.00001 -0.00043 R6 A1 A2 A3 A4 R6 0.42238 A1 -0.01091 0.33302 A2 0.00524 -0.05464 0.19079 A3 0.00674 -0.10277 0.05391 0.22967 A4 -0.00192 0.01745 -0.00991 -0.00995 0.15667 A5 -0.00763 -0.00742 0.00950 -0.00183 -0.01131 A6 0.00956 -0.01003 0.00041 0.01179 0.01464 A7 0.03943 0.11446 -0.06006 -0.05597 -0.01667 D1 -0.00052 -0.00244 0.00098 0.00144 0.00005 D2 -0.00045 -0.00132 0.00056 0.00071 0.00016 D3 0.00033 0.00184 -0.00074 -0.00109 0.00002 D4 0.00040 0.00296 -0.00117 -0.00181 0.00013 D5 0.00011 0.00169 -0.00057 -0.00114 0.00011 D6 -0.00009 0.00017 -0.00013 -0.00010 0.00017 A5 A6 A7 D1 D2 A5 0.15976 A6 0.01156 0.13380 A7 -0.00070 0.01737 0.35056 D1 -0.00019 0.00015 -0.00440 0.03505 D2 -0.00016 0.00000 -0.00273 0.00749 0.04193 D3 0.00013 -0.00015 0.00326 -0.00343 -0.00136 D4 0.00017 -0.00029 0.00493 -0.00306 0.00514 D5 0.00011 -0.00021 0.00217 -0.00314 0.00442 D6 -0.00009 -0.00007 0.00047 0.00609 0.01215 D3 D4 D5 D6 D3 0.03041 D4 0.00455 0.04068 D5 0.00438 0.01194 0.04356 D6 -0.00086 0.00520 0.00470 0.04298 ITU= 0 1 0 Eigenvalues --- 0.02796 0.03033 0.05244 0.06481 0.10330 Eigenvalues --- 0.13672 0.16940 0.24762 0.31597 0.35397 Eigenvalues --- 0.46537 0.48473 0.64548 0.923321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.29918661D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61900 0.38100 Iteration 1 RMS(Cart)= 0.00103011 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 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 2.50748 -0.00007 -0.00006 -0.00006 -0.00012 2.50736 R2 2.34648 0.00008 0.00010 0.00007 0.00017 2.34665 R3 2.08204 0.00000 -0.00003 0.00002 -0.00001 2.08203 R4 1.90764 0.00001 -0.00001 0.00003 0.00002 1.90766 R5 1.95781 0.00010 -0.00001 0.00051 0.00050 1.95832 R6 4.77723 -0.02593 0.00000 0.00000 -0.00000 4.77723 A1 2.17496 -0.00004 -0.00012 -0.00014 -0.00026 2.17470 A2 2.03233 0.00003 0.00016 0.00012 0.00028 2.03262 A3 2.07589 0.00001 -0.00004 0.00002 -0.00002 2.07587 A4 2.13169 0.00001 0.00013 -0.00015 -0.00002 2.13167 A5 1.99427 -0.00007 -0.00037 -0.00026 -0.00063 1.99365 A6 2.15722 0.00006 0.00024 0.00040 0.00065 2.15787 A7 1.67956 0.00001 0.00065 -0.00080 -0.00015 1.67942 D1 -3.13916 -0.00013 -0.00246 -0.00003 -0.00249 3.14153 D2 0.00128 -0.00006 -0.00131 0.00000 -0.00130 -0.00003 D3 -0.00152 0.00008 0.00155 0.00001 0.00157 0.00005 D4 3.13892 0.00015 0.00271 0.00004 0.00275 -3.14151 D5 -0.00278 0.00016 0.00280 0.00005 0.00285 0.00006 D6 -3.14033 -0.00006 -0.00131 0.00001 -0.00130 3.14155 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-8.134417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097209 0.000031 -0.103550 2 7 0 -0.037505 0.000009 1.216431 3 1 0 0.758386 0.000001 1.837423 4 1 0 -1.020820 -0.000030 1.543540 5 8 0 -0.848070 -0.000018 -0.908845 6 8 0 -2.686412 0.000012 0.826460 7 1 0 1.128298 -0.000006 -0.491792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.326837 0.000000 3 H 2.050496 1.009492 0.000000 4 H 1.990702 1.036296 1.803314 0.000000 5 O 1.241794 2.274602 3.181618 2.458462 0.000000 6 O 2.934870 2.677459 3.590081 1.813395 2.528000 7 H 1.101761 2.068120 2.358406 2.959947 2.019891 6 7 6 O 0.000000 7 H 4.036062 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): 11.5234058 6.1189251 3.9966860 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.8209921094 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= 66 RedAO= T EigKep= 5.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000150 0.000057 0.000093 Rot= 1.000000 0.000203 -0.000058 0.000014 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.889241655 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0094 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 0.000005783 -0.000012402 0.000047972 2 7 0.000009796 0.000001960 -0.000024393 3 1 -0.000000512 0.000000561 0.000002645 4 1 0.000014016 0.000001348 0.000000442 5 8 -0.018874717 0.000004982 0.017790484 6 8 0.018850512 -0.000000792 -0.017813469 7 1 -0.000004877 0.000004343 -0.000003681 ------------------------------------------------------------------- Cartesian Forces: Max 0.018874717 RMS 0.008004229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025935552 RMS 0.005950065 Search for a local minimum. Step number 4 out of a maximum of 29 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.80D-07 DEPred=-8.13D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.38D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63590 R2 -0.00599 0.81138 R3 0.00128 0.00890 0.35234 R4 -0.00258 0.00838 -0.00084 0.46640 R5 0.04542 0.01750 0.00121 -0.00257 0.36981 R6 0.00965 0.02654 -0.00439 -0.00135 -0.00795 A1 -0.01526 0.16048 -0.01142 0.00729 0.04593 A2 0.01147 -0.08582 0.00624 -0.00658 -0.03057 A3 0.01271 -0.08195 -0.00009 -0.00753 -0.02314 A4 0.01684 0.00560 0.00088 0.00058 0.00394 A5 0.00075 0.00460 -0.00064 -0.00387 0.03509 A6 -0.01758 -0.01021 -0.00024 0.00329 -0.03904 A7 -0.03019 0.09816 0.00411 0.00801 0.06955 D1 -0.00069 0.00052 -0.00010 0.00002 -0.00033 D2 -0.00059 0.00054 -0.00005 0.00005 -0.00019 D3 0.00040 -0.00024 0.00007 -0.00000 0.00006 D4 0.00050 -0.00021 0.00012 0.00003 0.00020 D5 0.00030 -0.00024 0.00013 0.00008 0.00112 D6 -0.00027 0.00046 -0.00005 -0.00000 -0.00106 R6 A1 A2 A3 A4 R6 0.42309 A1 -0.00826 0.34441 A2 0.00412 -0.05918 0.19245 A3 0.00519 -0.10967 0.05681 0.23371 A4 -0.00188 0.01752 -0.00996 -0.00998 0.15668 A5 -0.00763 -0.00701 0.00964 -0.00237 -0.01134 A6 0.00951 -0.01051 0.00031 0.01236 0.01466 A7 0.04516 0.13725 -0.06941 -0.06954 -0.01640 D1 0.00002 0.00077 -0.00025 -0.00056 0.00002 D2 -0.00014 0.00039 -0.00009 -0.00035 0.00015 D3 -0.00006 -0.00037 0.00009 0.00029 0.00003 D4 -0.00022 -0.00075 0.00025 0.00049 0.00017 D5 -0.00026 -0.00164 0.00077 0.00087 0.00018 D6 -0.00007 0.00117 -0.00058 -0.00065 0.00012 A5 A6 A7 D1 D2 A5 0.15955 A6 0.01179 0.13354 A7 -0.00031 0.01671 0.39773 D1 0.00021 -0.00023 0.00060 0.03530 D2 0.00001 -0.00015 0.00007 0.00766 0.04203 D3 -0.00011 0.00008 -0.00031 -0.00365 -0.00150 D4 -0.00031 0.00015 -0.00085 -0.00336 0.00494 D5 -0.00073 0.00055 -0.00195 -0.00316 0.00436 D6 0.00039 -0.00051 0.00116 0.00600 0.01212 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04103 D5 0.00446 0.01197 0.04319 D6 -0.00082 0.00531 0.00498 0.04282 ITU= 0 0 1 0 Eigenvalues --- 0.02796 0.03033 0.05299 0.06486 0.10372 Eigenvalues --- 0.13624 0.16969 0.25442 0.32904 0.35422 Eigenvalues --- 0.46586 0.49946 0.64662 0.952551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.88930370D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81517 0.12306 0.06178 Iteration 1 RMS(Cart)= 0.00017835 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 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 2.50736 -0.00002 0.00001 -0.00003 -0.00002 2.50734 R2 2.34665 0.00003 -0.00001 0.00002 0.00001 2.34666 R3 2.08203 -0.00000 -0.00000 -0.00001 -0.00001 2.08202 R4 1.90766 0.00000 -0.00001 0.00000 -0.00000 1.90766 R5 1.95832 -0.00001 -0.00009 0.00001 -0.00008 1.95824 R6 4.77723 -0.02594 0.00000 0.00000 0.00000 4.77723 A1 2.17470 0.00004 0.00003 0.00002 0.00005 2.17474 A2 2.03262 -0.00002 -0.00003 0.00002 -0.00001 2.03261 A3 2.07587 -0.00003 -0.00000 -0.00004 -0.00004 2.07583 A4 2.13167 -0.00000 0.00002 -0.00000 0.00002 2.13169 A5 1.99365 0.00001 0.00006 -0.00000 0.00005 1.99370 A6 2.15787 -0.00000 -0.00008 0.00001 -0.00007 2.15780 A7 1.67942 0.00007 0.00013 0.00002 0.00015 1.67957 D1 3.14153 0.00000 0.00006 -0.00000 0.00006 -3.14159 D2 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D3 0.00005 -0.00000 -0.00004 -0.00001 -0.00004 0.00000 D4 -3.14151 -0.00000 -0.00007 -0.00000 -0.00007 -3.14159 D5 0.00006 -0.00000 -0.00007 0.00000 -0.00007 -0.00000 D6 3.14155 0.00000 0.00003 0.00001 0.00004 3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-8.700663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3268 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2418 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0095 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0363 -DE/DX = 0.0 ! ! R6 R(5,6) 2.528 -DE/DX = -0.0259 ! ! A1 A(2,1,5) 124.6008 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.4604 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.9387 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1358 -DE/DX = 0.0 ! ! A5 A(1,2,4) 114.2275 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.6367 -DE/DX = 0.0 ! ! A7 A(1,5,6) 96.2234 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -180.0034 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0015 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0027 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -179.9954 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0037 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 179.9975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03727466 RMS(Int)= 0.00008263 Iteration 2 RMS(Cart)= 0.00027412 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113140 0.000002 -0.109329 2 7 0 -0.032400 0.000001 1.209490 3 1 0 0.758354 0.000000 1.837009 4 1 0 -1.018310 -0.000001 1.528557 5 8 0 -0.825463 0.000005 -0.922400 6 8 0 -2.751614 -0.000006 0.865428 7 1 0 1.147379 -0.000002 -0.489088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.326826 0.000000 3 H 2.050496 1.009492 0.000000 4 H 1.990691 1.036253 1.803241 0.000000 5 O 1.241797 2.274622 3.181637 2.458532 0.000000 6 O 3.026048 2.740894 3.641957 1.855824 2.628000 7 H 1.101756 2.068102 2.358403 2.959915 2.019868 6 7 6 O 0.000000 7 H 4.127573 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): 11.4917068 5.7466636 3.8309290 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.7009948643 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= 66 RedAO= T EigKep= 5.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012207 -0.000003 0.003374 Rot= 1.000000 -0.000005 -0.000927 -0.000000 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.884538593 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0094 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 -0.002518602 -0.000000255 -0.004354846 2 7 -0.003051963 0.000000019 0.000987361 3 1 -0.000501230 -0.000000055 0.000351178 4 1 0.001332221 0.000000062 0.001102748 5 8 -0.014319129 -0.000000109 0.016498559 6 8 0.018596444 0.000000139 -0.015006370 7 1 0.000462260 0.000000200 0.000421368 ------------------------------------------------------------------- Cartesian Forces: Max 0.018596444 RMS 0.007196603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023838834 RMS 0.005962240 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63590 R2 -0.00599 0.81138 R3 0.00128 0.00890 0.35234 R4 -0.00258 0.00838 -0.00084 0.46640 R5 0.04542 0.01750 0.00121 -0.00257 0.36981 R6 0.00965 0.02654 -0.00439 -0.00135 -0.00795 A1 -0.01526 0.16048 -0.01142 0.00729 0.04593 A2 0.01147 -0.08582 0.00624 -0.00658 -0.03057 A3 0.01271 -0.08195 -0.00009 -0.00753 -0.02314 A4 0.01684 0.00560 0.00088 0.00058 0.00394 A5 0.00075 0.00460 -0.00064 -0.00387 0.03509 A6 -0.01758 -0.01021 -0.00024 0.00329 -0.03904 A7 -0.03019 0.09816 0.00411 0.00801 0.06955 D1 -0.00069 0.00052 -0.00010 0.00002 -0.00033 D2 -0.00059 0.00054 -0.00005 0.00005 -0.00019 D3 0.00040 -0.00024 0.00007 -0.00000 0.00006 D4 0.00050 -0.00021 0.00012 0.00003 0.00020 D5 0.00030 -0.00024 0.00013 0.00008 0.00112 D6 -0.00027 0.00046 -0.00005 -0.00000 -0.00106 R6 A1 A2 A3 A4 R6 0.42309 A1 -0.00826 0.34441 A2 0.00412 -0.05918 0.19245 A3 0.00519 -0.10967 0.05681 0.23371 A4 -0.00188 0.01752 -0.00996 -0.00998 0.15668 A5 -0.00763 -0.00701 0.00964 -0.00237 -0.01134 A6 0.00951 -0.01051 0.00031 0.01236 0.01466 A7 0.04516 0.13725 -0.06941 -0.06954 -0.01640 D1 0.00002 0.00077 -0.00025 -0.00056 0.00002 D2 -0.00014 0.00039 -0.00009 -0.00035 0.00015 D3 -0.00006 -0.00037 0.00009 0.00029 0.00003 D4 -0.00022 -0.00075 0.00025 0.00049 0.00017 D5 -0.00026 -0.00164 0.00077 0.00087 0.00018 D6 -0.00007 0.00117 -0.00058 -0.00065 0.00012 A5 A6 A7 D1 D2 A5 0.15955 A6 0.01179 0.13354 A7 -0.00031 0.01671 0.39773 D1 0.00021 -0.00023 0.00060 0.03530 D2 0.00001 -0.00015 0.00007 0.00766 0.04203 D3 -0.00011 0.00008 -0.00031 -0.00365 -0.00150 D4 -0.00031 0.00015 -0.00085 -0.00336 0.00494 D5 -0.00073 0.00055 -0.00195 -0.00316 0.00436 D6 0.00039 -0.00051 0.00116 0.00600 0.01212 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04103 D5 0.00446 0.01197 0.04319 D6 -0.00082 0.00531 0.00498 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05299 0.06486 0.10372 Eigenvalues --- 0.13624 0.16969 0.25442 0.32904 0.35422 Eigenvalues --- 0.46586 0.49946 0.64662 0.952551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18411956D-04 EMin= 2.79639282D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01643868 RMS(Int)= 0.00010007 Iteration 2 RMS(Cart)= 0.00009569 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 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 2.50734 0.00267 0.00000 0.00324 0.00324 2.51058 R2 2.34666 -0.00421 0.00000 -0.00382 -0.00382 2.34284 R3 2.08202 0.00029 0.00000 0.00140 0.00140 2.08342 R4 1.90766 -0.00017 0.00000 0.00013 0.00013 1.90779 R5 1.95824 -0.00093 0.00000 -0.00150 -0.00150 1.95673 R6 4.96620 -0.02384 0.00000 0.00000 0.00000 4.96620 A1 2.17474 -0.00247 0.00000 0.00330 0.00330 2.17804 A2 2.03261 0.00066 0.00000 -0.00693 -0.00693 2.02568 A3 2.07583 0.00181 0.00000 0.00363 0.00363 2.07946 A4 2.13169 -0.00021 0.00000 -0.00265 -0.00265 2.12904 A5 1.99370 0.00153 0.00000 0.01103 0.01103 2.00472 A6 2.15780 -0.00133 0.00000 -0.00837 -0.00837 2.14942 A7 1.67957 -0.00821 0.00000 -0.02065 -0.02065 1.65891 D1 -3.14159 0.00000 0.00000 0.00023 0.00023 -3.14136 D2 0.00000 0.00000 0.00000 0.00012 0.00011 0.00012 D3 0.00000 -0.00000 0.00000 -0.00016 -0.00016 -0.00016 D4 -3.14159 -0.00000 0.00000 -0.00028 -0.00028 3.14132 D5 -0.00000 0.00000 0.00000 -0.00026 -0.00026 -0.00027 D6 3.14159 0.00000 0.00000 0.00014 0.00014 -3.14146 Item Value Threshold Converged? Maximum Force 0.008206 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.051214 0.001800 NO RMS Displacement 0.016483 0.001200 NO Predicted change in Energy=-1.092854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109314 -0.000110 -0.114293 2 7 0 -0.042485 -0.000029 1.205549 3 1 0 0.747100 -0.000002 1.834646 4 1 0 -1.025569 0.000113 1.530697 5 8 0 -0.821323 0.000092 -0.933414 6 8 0 -2.724513 -0.000074 0.878837 7 1 0 1.148560 0.000010 -0.482355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.328543 0.000000 3 H 2.050642 1.009558 0.000000 4 H 1.998487 1.035459 1.798538 0.000000 5 O 1.239777 2.276347 3.181526 2.472562 0.000000 6 O 3.002812 2.701854 3.600787 1.819707 2.628000 7 H 1.102498 2.065819 2.351524 2.962974 2.020865 6 7 6 O 0.000000 7 H 4.105306 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): 11.4504602 5.8459122 3.8700823 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.9748051095 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= 66 RedAO= T EigKep= 5.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.006119 -0.000012 -0.007423 Rot= 0.999999 -0.000018 -0.001724 -0.000000 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.884658732 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0094 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 -0.000158170 0.000046566 -0.000178963 2 7 -0.000065392 -0.000007466 -0.000055766 3 1 -0.000011923 -0.000002517 0.000014441 4 1 -0.000134175 -0.000004689 0.000128812 5 8 -0.016212567 -0.000019576 0.015632274 6 8 0.016568034 0.000003365 -0.015550601 7 1 0.000014194 -0.000015683 0.000009804 ------------------------------------------------------------------- Cartesian Forces: Max 0.016568034 RMS 0.006981741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022721893 RMS 0.005217419 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-04 DEPred=-1.09D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 3.2273D-01 8.0879D-02 Trust test= 1.10D+00 RLast= 2.70D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63604 R2 -0.00432 0.80590 R3 0.00132 0.00903 0.35235 R4 -0.00267 0.00840 -0.00085 0.46642 R5 0.04273 0.02094 0.00091 -0.00235 0.37188 R6 0.00993 0.02528 -0.00437 -0.00133 -0.00689 A1 -0.01334 0.15584 -0.01124 0.00724 0.04755 A2 0.01032 -0.08360 0.00612 -0.00653 -0.03073 A3 0.01188 -0.07943 -0.00016 -0.00754 -0.02457 A4 0.01708 0.00509 0.00090 0.00057 0.00404 A5 0.00048 0.00609 -0.00065 -0.00390 0.03369 A6 -0.01755 -0.01118 -0.00025 0.00333 -0.03775 A7 -0.02457 0.08389 0.00464 0.00790 0.07523 D1 -0.00056 0.00032 -0.00009 0.00001 -0.00039 D2 -0.00054 0.00047 -0.00004 0.00005 -0.00022 D3 0.00033 -0.00013 0.00006 0.00000 0.00010 D4 0.00034 0.00002 0.00011 0.00004 0.00027 D5 0.00004 0.00017 0.00010 0.00010 0.00123 D6 -0.00013 0.00025 -0.00003 -0.00001 -0.00112 R6 A1 A2 A3 A4 R6 0.42282 A1 -0.00941 0.34088 A2 0.00471 -0.05768 0.19191 A3 0.00578 -0.10758 0.05583 0.23255 A4 -0.00201 0.01716 -0.00981 -0.00975 0.15664 A5 -0.00732 -0.00561 0.00890 -0.00308 -0.01118 A6 0.00933 -0.01155 0.00091 0.01283 0.01454 A7 0.04167 0.12616 -0.06458 -0.06308 -0.01756 D1 -0.00004 0.00066 -0.00022 -0.00047 0.00001 D2 -0.00016 0.00035 -0.00008 -0.00032 0.00015 D3 -0.00003 -0.00031 0.00008 0.00024 0.00004 D4 -0.00016 -0.00062 0.00022 0.00039 0.00018 D5 -0.00015 -0.00141 0.00071 0.00070 0.00020 D6 -0.00013 0.00105 -0.00055 -0.00056 0.00011 A5 A6 A7 D1 D2 A5 0.15920 A6 0.01198 0.13348 A7 0.00393 0.01364 0.36307 D1 0.00029 -0.00029 0.00023 0.03530 D2 0.00004 -0.00018 -0.00007 0.00766 0.04203 D3 -0.00015 0.00011 -0.00010 -0.00365 -0.00150 D4 -0.00040 0.00023 -0.00040 -0.00336 0.00494 D5 -0.00088 0.00068 -0.00118 -0.00316 0.00436 D6 0.00047 -0.00058 0.00074 0.00600 0.01212 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04103 D5 0.00446 0.01197 0.04319 D6 -0.00082 0.00531 0.00498 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05299 0.06486 0.10444 Eigenvalues --- 0.13569 0.16949 0.24591 0.32325 0.35421 Eigenvalues --- 0.46572 0.49255 0.64539 0.931561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.42346405D-07 EMin= 2.79641852D-02 Quartic linear search produced a step of 0.08849. Iteration 1 RMS(Cart)= 0.00212108 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 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 2.51058 0.00011 0.00029 -0.00026 0.00003 2.51061 R2 2.34284 -0.00032 -0.00034 0.00015 -0.00019 2.34265 R3 2.08342 0.00001 0.00012 -0.00006 0.00006 2.08348 R4 1.90779 -0.00000 0.00001 0.00004 0.00005 1.90784 R5 1.95673 0.00017 -0.00013 0.00104 0.00091 1.95764 R6 4.96620 -0.02272 0.00000 0.00000 0.00000 4.96620 A1 2.17804 -0.00026 0.00029 -0.00021 0.00008 2.17812 A2 2.02568 0.00012 -0.00061 0.00050 -0.00011 2.02557 A3 2.07946 0.00015 0.00032 -0.00029 0.00003 2.07949 A4 2.12904 -0.00003 -0.00023 -0.00022 -0.00045 2.12859 A5 2.00472 0.00009 0.00098 -0.00063 0.00034 2.00507 A6 2.14942 -0.00006 -0.00074 0.00085 0.00011 2.14953 A7 1.65891 -0.00081 -0.00183 -0.00056 -0.00238 1.65653 D1 -3.14136 -0.00001 0.00002 -0.00023 -0.00021 -3.14157 D2 0.00012 -0.00001 0.00001 -0.00012 -0.00011 0.00001 D3 -0.00016 0.00001 -0.00001 0.00015 0.00014 -0.00002 D4 3.14132 0.00001 -0.00002 0.00027 0.00025 3.14156 D5 -0.00027 0.00002 -0.00002 0.00027 0.00025 -0.00002 D6 -3.14146 -0.00001 0.00001 -0.00013 -0.00011 -3.14157 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.006519 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-1.123395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109148 -0.000010 -0.114618 2 7 0 -0.043581 -0.000005 1.205133 3 1 0 0.745865 0.000000 1.834444 4 1 0 -1.027241 0.000003 1.530077 5 8 0 -0.820768 0.000003 -0.934406 6 8 0 -2.721063 -0.000001 0.880880 7 1 0 1.148726 0.000010 -0.481842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.328559 0.000000 3 H 2.050427 1.009583 0.000000 4 H 1.999100 1.035941 1.799039 0.000000 5 O 1.239675 2.276322 3.181331 2.473116 0.000000 6 O 3.000185 2.697044 3.595674 1.813971 2.628000 7 H 1.102531 2.065788 2.351058 2.963553 2.020822 6 7 6 O 0.000000 7 H 4.102716 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): 11.4491960 5.8574842 3.8750057 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.0105935720 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= 66 RedAO= T EigKep= 5.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.000930 0.000003 -0.000573 Rot= 1.000000 0.000018 -0.000238 0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.884659762 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 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 -0.000013119 0.000004432 0.000081107 2 7 0.000018801 -0.000000826 -0.000061546 3 1 -0.000005891 -0.000000194 0.000014317 4 1 0.000020667 -0.000000280 0.000022664 5 8 -0.016361769 -0.000001590 0.015570260 6 8 0.016341279 0.000000057 -0.015624275 7 1 0.000000033 -0.000001600 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.016361769 RMS 0.006973788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022608505 RMS 0.005186824 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-06 DEPred=-1.12D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-03 DXNew= 3.2273D-01 8.0071D-03 Trust test= 9.17D-01 RLast= 2.67D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63933 R2 -0.01112 0.81891 R3 0.00148 0.00875 0.35236 R4 -0.00297 0.00913 -0.00087 0.46643 R5 0.04491 0.01743 0.00098 -0.00265 0.37229 R6 0.00879 0.02675 -0.00438 -0.00113 -0.00685 A1 -0.02036 0.17002 -0.01158 0.00789 0.04331 A2 0.01315 -0.08916 0.00625 -0.00681 -0.02919 A3 0.01621 -0.08846 0.00006 -0.00791 -0.02169 A4 0.01660 0.00598 0.00088 0.00063 0.00383 A5 0.00037 0.00733 -0.00072 -0.00402 0.03275 A6 -0.01696 -0.01332 -0.00016 0.00339 -0.03659 A7 -0.03708 0.10548 0.00424 0.00949 0.07094 D1 -0.00062 0.00034 -0.00009 0.00003 -0.00032 D2 -0.00059 0.00051 -0.00004 0.00006 -0.00020 D3 0.00038 -0.00017 0.00006 -0.00001 0.00007 D4 0.00041 0.00001 0.00010 0.00002 0.00019 D5 -0.00001 0.00047 0.00009 0.00008 0.00100 D6 -0.00002 -0.00011 -0.00002 -0.00001 -0.00092 R6 A1 A2 A3 A4 R6 0.42242 A1 -0.00714 0.35553 A2 0.00394 -0.06354 0.19422 A3 0.00415 -0.11670 0.05953 0.23815 A4 -0.00193 0.01815 -0.01020 -0.01039 0.15670 A5 -0.00631 -0.00529 0.00861 -0.00300 -0.01107 A6 0.00824 -0.01286 0.00158 0.01339 0.01436 A7 0.04225 0.15182 -0.07424 -0.08005 -0.01616 D1 -0.00011 0.00076 -0.00024 -0.00057 0.00001 D2 -0.00019 0.00042 -0.00010 -0.00038 0.00015 D3 0.00001 -0.00040 0.00011 0.00032 0.00004 D4 -0.00006 -0.00074 0.00025 0.00050 0.00018 D5 0.00006 -0.00127 0.00062 0.00067 0.00023 D6 -0.00030 0.00079 -0.00042 -0.00044 0.00008 A5 A6 A7 D1 D2 A5 0.15798 A6 0.01309 0.13255 A7 0.00879 0.00737 0.39277 D1 0.00041 -0.00041 -0.00000 0.03529 D2 0.00009 -0.00023 -0.00011 0.00766 0.04203 D3 -0.00023 0.00019 -0.00001 -0.00364 -0.00150 D4 -0.00054 0.00037 -0.00011 -0.00335 0.00495 D5 -0.00111 0.00088 -0.00010 -0.00313 0.00437 D6 0.00062 -0.00069 -0.00025 0.00598 0.01211 D3 D4 D5 D6 D3 0.03058 D4 0.00479 0.04102 D5 0.00444 0.01194 0.04315 D6 -0.00081 0.00533 0.00501 0.04280 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05289 0.06486 0.10548 Eigenvalues --- 0.13519 0.16835 0.24110 0.33184 0.35441 Eigenvalues --- 0.46583 0.50329 0.64984 0.979801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.42430111D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98023 0.01977 Iteration 1 RMS(Cart)= 0.00023053 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 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 2.51061 -0.00003 -0.00000 -0.00003 -0.00003 2.51058 R2 2.34265 0.00005 0.00000 -0.00000 0.00000 2.34265 R3 2.08348 0.00000 -0.00000 0.00001 0.00001 2.08349 R4 1.90784 0.00000 -0.00000 0.00001 0.00001 1.90784 R5 1.95764 -0.00001 -0.00002 -0.00010 -0.00011 1.95753 R6 4.96620 -0.02261 0.00000 0.00000 0.00000 4.96620 A1 2.17812 0.00007 -0.00000 0.00015 0.00015 2.17827 A2 2.02557 -0.00003 0.00000 -0.00012 -0.00011 2.02546 A3 2.07949 -0.00004 -0.00000 -0.00003 -0.00003 2.07946 A4 2.12859 0.00000 0.00001 0.00002 0.00003 2.12861 A5 2.00507 0.00003 -0.00001 0.00024 0.00023 2.00529 A6 2.14953 -0.00003 -0.00000 -0.00025 -0.00025 2.14928 A7 1.65653 0.00005 0.00005 0.00001 0.00005 1.65658 D1 -3.14157 -0.00000 0.00000 -0.00004 -0.00003 3.14158 D2 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D3 -0.00002 0.00000 -0.00000 0.00003 0.00002 0.00000 D4 3.14156 0.00000 -0.00000 0.00004 0.00004 -3.14159 D5 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D6 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.730324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2397 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1025 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0096 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0359 -DE/DX = 0.0 ! ! R6 R(5,6) 2.628 -DE/DX = -0.0226 ! ! A1 A(2,1,5) 124.7973 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 116.0566 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.1461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.959 -DE/DX = 0.0 ! ! A5 A(1,2,4) 114.8818 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.1592 -DE/DX = 0.0 ! ! A7 A(1,5,6) 94.9122 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0011 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0006 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0011 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0016 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0009 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03733365 RMS(Int)= 0.00007860 Iteration 2 RMS(Cart)= 0.00026788 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124956 0.000006 -0.120454 2 7 0 -0.038369 -0.000000 1.198010 3 1 0 0.745982 -0.000002 1.833665 4 1 0 -1.024477 -0.000006 1.515247 5 8 0 -0.798221 -0.000004 -0.947826 6 8 0 -2.786282 0.000002 0.920220 7 1 0 1.167497 0.000004 -0.479195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.328542 0.000000 3 H 2.050428 1.009586 0.000000 4 H 1.999179 1.035881 1.798865 0.000000 5 O 1.239677 2.276397 3.181392 2.473442 0.000000 6 O 3.091652 2.761919 3.648462 1.859574 2.728000 7 H 1.102536 2.065703 2.350957 2.963537 2.020807 6 7 6 O 0.000000 7 H 4.194131 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): 11.4425252 5.4992734 3.7142204 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.9326303128 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= 66 RedAO= T EigKep= 5.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012127 0.000005 0.003811 Rot= 1.000000 0.000002 -0.000830 -0.000001 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.880555594 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0094 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 -0.002181031 -0.000002072 -0.004169386 2 7 -0.003107668 0.000000388 0.001091841 3 1 -0.000485990 0.000000167 0.000313766 4 1 0.001439780 0.000000099 0.000939833 5 8 -0.012301710 0.000000936 0.014559602 6 8 0.016224395 -0.000000130 -0.013153053 7 1 0.000412225 0.000000612 0.000417397 ------------------------------------------------------------------- Cartesian Forces: Max 0.016224395 RMS 0.006310133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020830542 RMS 0.005288544 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63933 R2 -0.01112 0.81891 R3 0.00148 0.00875 0.35236 R4 -0.00297 0.00913 -0.00087 0.46643 R5 0.04491 0.01743 0.00098 -0.00265 0.37229 R6 0.00879 0.02675 -0.00438 -0.00113 -0.00685 A1 -0.02036 0.17002 -0.01158 0.00789 0.04331 A2 0.01315 -0.08916 0.00625 -0.00681 -0.02919 A3 0.01621 -0.08846 0.00006 -0.00791 -0.02169 A4 0.01660 0.00598 0.00088 0.00063 0.00383 A5 0.00037 0.00733 -0.00072 -0.00402 0.03275 A6 -0.01696 -0.01332 -0.00016 0.00339 -0.03659 A7 -0.03708 0.10548 0.00424 0.00949 0.07094 D1 -0.00062 0.00034 -0.00009 0.00003 -0.00032 D2 -0.00059 0.00051 -0.00004 0.00006 -0.00020 D3 0.00038 -0.00017 0.00006 -0.00001 0.00007 D4 0.00041 0.00001 0.00010 0.00002 0.00019 D5 -0.00001 0.00047 0.00009 0.00008 0.00100 D6 -0.00002 -0.00011 -0.00002 -0.00001 -0.00092 R6 A1 A2 A3 A4 R6 0.42242 A1 -0.00714 0.35553 A2 0.00394 -0.06354 0.19422 A3 0.00415 -0.11670 0.05953 0.23815 A4 -0.00193 0.01815 -0.01020 -0.01039 0.15670 A5 -0.00631 -0.00529 0.00861 -0.00300 -0.01107 A6 0.00824 -0.01286 0.00158 0.01339 0.01436 A7 0.04225 0.15182 -0.07424 -0.08005 -0.01616 D1 -0.00011 0.00076 -0.00024 -0.00057 0.00001 D2 -0.00019 0.00042 -0.00010 -0.00038 0.00015 D3 0.00001 -0.00040 0.00011 0.00032 0.00004 D4 -0.00006 -0.00074 0.00025 0.00050 0.00018 D5 0.00006 -0.00127 0.00062 0.00067 0.00023 D6 -0.00030 0.00079 -0.00042 -0.00044 0.00008 A5 A6 A7 D1 D2 A5 0.15798 A6 0.01309 0.13255 A7 0.00879 0.00737 0.39277 D1 0.00041 -0.00041 -0.00000 0.03529 D2 0.00009 -0.00023 -0.00011 0.00766 0.04203 D3 -0.00023 0.00019 -0.00001 -0.00364 -0.00150 D4 -0.00054 0.00037 -0.00011 -0.00335 0.00495 D5 -0.00111 0.00088 -0.00010 -0.00313 0.00437 D6 0.00062 -0.00069 -0.00025 0.00598 0.01211 D3 D4 D5 D6 D3 0.03058 D4 0.00479 0.04102 D5 0.00444 0.01194 0.04315 D6 -0.00081 0.00533 0.00501 0.04280 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05289 0.06486 0.10548 Eigenvalues --- 0.13519 0.16835 0.24110 0.33184 0.35441 Eigenvalues --- 0.46583 0.50329 0.64984 0.979801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06377200D-04 EMin= 2.79641982D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01669127 RMS(Int)= 0.00009781 Iteration 2 RMS(Cart)= 0.00009461 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 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 2.51058 0.00259 0.00000 0.00291 0.00291 2.51349 R2 2.34265 -0.00386 0.00000 -0.00344 -0.00344 2.33921 R3 2.08349 0.00025 0.00000 0.00132 0.00132 2.08482 R4 1.90784 -0.00018 0.00000 0.00017 0.00017 1.90801 R5 1.95753 -0.00108 0.00000 -0.00186 -0.00186 1.95567 R6 5.15517 -0.02083 0.00000 0.00000 0.00000 5.15517 A1 2.17827 -0.00242 0.00000 0.00390 0.00390 2.18218 A2 2.02546 0.00066 0.00000 -0.00684 -0.00684 2.01861 A3 2.07946 0.00176 0.00000 0.00294 0.00294 2.08239 A4 2.12861 -0.00017 0.00000 -0.00242 -0.00242 2.12619 A5 2.00529 0.00139 0.00000 0.01168 0.01168 2.01697 A6 2.14928 -0.00122 0.00000 -0.00926 -0.00926 2.14002 A7 1.65658 -0.00786 0.00000 -0.02087 -0.02087 1.63571 D1 3.14158 0.00000 0.00000 -0.00029 -0.00029 3.14130 D2 -0.00001 0.00000 0.00000 -0.00017 -0.00017 -0.00018 D3 0.00000 -0.00000 0.00000 0.00021 0.00021 0.00022 D4 -3.14159 -0.00000 0.00000 0.00033 0.00033 -3.14126 D5 0.00001 -0.00000 0.00000 0.00027 0.00028 0.00029 D6 3.14159 0.00000 0.00000 -0.00024 -0.00024 3.14135 Item Value Threshold Converged? Maximum Force 0.007859 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.052269 0.001800 NO RMS Displacement 0.016736 0.001200 NO Predicted change in Energy=-1.032671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121022 0.000149 -0.125234 2 7 0 -0.048659 0.000039 1.193981 3 1 0 0.734328 -0.000015 1.831461 4 1 0 -1.031588 -0.000096 1.517810 5 8 0 -0.793682 -0.000082 -0.959266 6 8 0 -2.758623 0.000042 0.933085 7 1 0 1.168288 -0.000038 -0.472169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330083 0.000000 3 H 2.050560 1.009677 0.000000 4 H 2.007013 1.034898 1.793554 0.000000 5 O 1.237859 2.278494 3.181662 2.488474 0.000000 6 O 3.067962 2.722493 3.606630 1.823335 2.728000 7 H 1.103237 2.063254 2.344148 2.966390 2.021532 6 7 6 O 0.000000 7 H 4.170775 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): 11.4201805 5.5874210 3.7518140 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2017544707 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= 66 RedAO= T EigKep= 5.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.006402 0.000041 -0.007784 Rot= 0.999999 0.000015 -0.001717 -0.000006 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.880670431 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0093 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 -0.000092020 -0.000061563 -0.000427806 2 7 -0.000106014 0.000011342 0.000184808 3 1 0.000013516 0.000003519 -0.000050290 4 1 -0.000240814 0.000003853 0.000021960 5 8 -0.013989935 0.000024413 0.013809691 6 8 0.014395642 -0.000002298 -0.013570147 7 1 0.000019624 0.000020734 0.000031784 ------------------------------------------------------------------- Cartesian Forces: Max 0.014395642 RMS 0.006087120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019781971 RMS 0.004549725 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-04 DEPred=-1.03D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 3.2273D-01 8.2712D-02 Trust test= 1.11D+00 RLast= 2.76D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63763 R2 -0.00643 0.80887 R3 0.00145 0.00901 0.35237 R4 -0.00276 0.00866 -0.00086 0.46641 R5 0.04152 0.02130 0.00057 -0.00247 0.37596 R6 0.00947 0.02480 -0.00438 -0.00122 -0.00533 A1 -0.01405 0.15894 -0.01107 0.00737 0.04386 A2 0.01020 -0.08438 0.00599 -0.00659 -0.02868 A3 0.01268 -0.08188 -0.00020 -0.00761 -0.02269 A4 0.01687 0.00545 0.00090 0.00060 0.00397 A5 0.00137 0.00713 -0.00054 -0.00403 0.02988 A6 -0.01823 -0.01259 -0.00036 0.00343 -0.03386 A7 -0.02560 0.08228 0.00496 0.00842 0.07773 D1 -0.00074 0.00051 -0.00010 0.00003 -0.00025 D2 -0.00063 0.00057 -0.00005 0.00006 -0.00017 D3 0.00043 -0.00023 0.00007 -0.00001 0.00003 D4 0.00055 -0.00017 0.00012 0.00001 0.00011 D5 0.00040 -0.00012 0.00013 0.00005 0.00080 D6 -0.00033 0.00034 -0.00005 0.00001 -0.00078 R6 A1 A2 A3 A4 R6 0.42215 A1 -0.00984 0.34597 A2 0.00521 -0.05996 0.19302 A3 0.00565 -0.11055 0.05710 0.23431 A4 -0.00204 0.01761 -0.00997 -0.01006 0.15668 A5 -0.00679 -0.00339 0.00736 -0.00374 -0.01104 A6 0.00883 -0.01422 0.00261 0.01381 0.01436 A7 0.03743 0.12776 -0.06417 -0.06550 -0.01736 D1 -0.00006 0.00085 -0.00026 -0.00064 0.00002 D2 -0.00017 0.00044 -0.00010 -0.00040 0.00015 D3 -0.00001 -0.00043 0.00011 0.00034 0.00004 D4 -0.00012 -0.00083 0.00026 0.00058 0.00017 D5 -0.00011 -0.00162 0.00071 0.00093 0.00020 D6 -0.00016 0.00106 -0.00049 -0.00064 0.00010 A5 A6 A7 D1 D2 A5 0.15966 A6 0.01138 0.13426 A7 0.00955 0.00781 0.34006 D1 0.00033 -0.00034 0.00033 0.03529 D2 0.00006 -0.00020 -0.00000 0.00766 0.04203 D3 -0.00019 0.00015 -0.00013 -0.00364 -0.00150 D4 -0.00046 0.00029 -0.00047 -0.00335 0.00495 D5 -0.00088 0.00068 -0.00128 -0.00314 0.00436 D6 0.00044 -0.00054 0.00067 0.00598 0.01212 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04102 D5 0.00444 0.01194 0.04315 D6 -0.00081 0.00533 0.00501 0.04280 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05291 0.06486 0.10778 Eigenvalues --- 0.13587 0.16920 0.23126 0.32659 0.35445 Eigenvalues --- 0.46561 0.48911 0.64651 0.936711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35208529D-06 EMin= 2.79644339D-02 Quartic linear search produced a step of 0.10591. Iteration 1 RMS(Cart)= 0.00349011 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 2.51349 0.00020 0.00031 -0.00020 0.00011 2.51360 R2 2.33921 -0.00046 -0.00036 0.00023 -0.00014 2.33908 R3 2.08482 0.00001 0.00014 -0.00009 0.00005 2.08487 R4 1.90801 -0.00002 0.00002 0.00000 0.00002 1.90804 R5 1.95567 0.00024 -0.00020 0.00174 0.00154 1.95721 R6 5.15517 -0.01978 0.00000 0.00000 0.00000 5.15517 A1 2.18218 -0.00055 0.00041 -0.00077 -0.00036 2.18181 A2 2.01861 0.00024 -0.00072 0.00089 0.00017 2.01878 A3 2.08239 0.00031 0.00031 -0.00012 0.00019 2.08259 A4 2.12619 -0.00003 -0.00026 -0.00039 -0.00064 2.12555 A5 2.01697 -0.00004 0.00124 -0.00181 -0.00058 2.01639 A6 2.14002 0.00007 -0.00098 0.00220 0.00122 2.14124 A7 1.63571 -0.00109 -0.00221 -0.00108 -0.00329 1.63242 D1 3.14130 0.00002 -0.00003 0.00043 0.00040 -3.14149 D2 -0.00018 0.00001 -0.00002 0.00026 0.00024 0.00006 D3 0.00022 -0.00001 0.00002 -0.00028 -0.00026 -0.00004 D4 -3.14126 -0.00002 0.00003 -0.00045 -0.00041 3.14151 D5 0.00029 -0.00002 0.00003 -0.00044 -0.00041 -0.00012 D6 3.14135 0.00001 -0.00003 0.00029 0.00027 -3.14157 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.010161 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-2.277394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121037 -0.000039 -0.125638 2 7 0 -0.050284 -0.000006 1.193424 3 1 0 0.732333 0.000003 1.831376 4 1 0 -1.034573 0.000048 1.515721 5 8 0 -0.792883 0.000052 -0.960424 6 8 0 -2.753246 -0.000043 0.936669 7 1 0 1.168702 -0.000015 -0.471461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330141 0.000000 3 H 2.050265 1.009689 0.000000 4 H 2.007360 1.035713 1.794881 0.000000 5 O 1.237787 2.278270 3.181263 2.487913 0.000000 6 O 3.064310 2.715129 3.598578 1.813598 2.728000 7 H 1.103266 2.063436 2.343817 2.967038 2.021608 6 7 6 O 0.000000 7 H 4.167074 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): 11.4250850 5.6020221 3.7589227 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2559699903 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= 66 RedAO= T EigKep= 5.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001479 -0.000030 -0.000642 Rot= 1.000000 -0.000027 -0.000414 0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.880672438 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0093 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 -0.000023536 0.000017520 -0.000034247 2 7 -0.000014212 -0.000002833 -0.000025986 3 1 -0.000003021 -0.000001302 0.000004480 4 1 0.000034726 -0.000001553 0.000027814 5 8 -0.014093801 -0.000007959 0.013693493 6 8 0.014099954 0.000001544 -0.013676164 7 1 -0.000000110 -0.000005418 0.000010610 ------------------------------------------------------------------- Cartesian Forces: Max 0.014099954 RMS 0.006063153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019642599 RMS 0.004506462 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-06 DEPred=-2.28D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-03 DXNew= 3.2273D-01 1.2140D-02 Trust test= 8.81D-01 RLast= 4.05D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63624 R2 -0.00301 0.80047 R3 0.00161 0.00870 0.35239 R4 -0.00264 0.00836 -0.00088 0.46640 R5 0.04158 0.02183 0.00080 -0.00248 0.37664 R6 0.00899 0.02549 -0.00456 -0.00116 -0.00647 A1 -0.01384 0.15700 -0.01170 0.00739 0.04139 A2 0.01042 -0.08417 0.00629 -0.00663 -0.02738 A3 0.01206 -0.07974 0.00012 -0.00757 -0.02168 A4 0.01769 0.00366 0.00093 0.00052 0.00460 A5 -0.00002 0.00989 -0.00067 -0.00389 0.02872 A6 -0.01766 -0.01356 -0.00027 0.00337 -0.03333 A7 -0.02542 0.07902 0.00367 0.00850 0.07205 D1 -0.00069 0.00045 -0.00008 0.00003 -0.00013 D2 -0.00065 0.00065 -0.00004 0.00006 -0.00014 D3 0.00044 -0.00029 0.00005 -0.00001 -0.00001 D4 0.00049 -0.00010 0.00009 0.00002 -0.00002 D5 0.00006 0.00054 0.00009 0.00008 0.00043 D6 -0.00016 -0.00000 -0.00003 -0.00000 -0.00059 R6 A1 A2 A3 A4 R6 0.42323 A1 -0.00668 0.35320 A2 0.00365 -0.06385 0.19503 A3 0.00416 -0.11343 0.05877 0.23524 A4 -0.00245 0.01574 -0.00918 -0.00897 0.15657 A5 -0.00577 0.00035 0.00571 -0.00581 -0.01105 A6 0.00822 -0.01610 0.00347 0.01479 0.01449 A7 0.04408 0.14367 -0.07266 -0.07197 -0.02115 D1 -0.00019 0.00049 -0.00008 -0.00047 0.00007 D2 -0.00022 0.00036 -0.00005 -0.00038 0.00019 D3 0.00005 -0.00031 0.00004 0.00030 -0.00000 D4 0.00002 -0.00044 0.00007 0.00039 0.00012 D5 0.00019 -0.00054 0.00022 0.00036 0.00017 D6 -0.00032 0.00050 -0.00024 -0.00034 0.00012 A5 A6 A7 D1 D2 A5 0.15999 A6 0.01107 0.13444 A7 0.01746 0.00369 0.37449 D1 0.00021 -0.00027 -0.00044 0.03531 D2 -0.00001 -0.00017 -0.00020 0.00767 0.04203 D3 -0.00012 0.00012 0.00013 -0.00365 -0.00150 D4 -0.00033 0.00022 0.00037 -0.00337 0.00494 D5 -0.00072 0.00055 0.00097 -0.00317 0.00435 D6 0.00036 -0.00047 -0.00050 0.00600 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00446 0.01198 0.04321 D6 -0.00082 0.00531 0.00497 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05305 0.06486 0.10948 Eigenvalues --- 0.13468 0.16890 0.23969 0.33584 0.35483 Eigenvalues --- 0.46590 0.50829 0.64586 0.935511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.55061264D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88412 0.11588 Iteration 1 RMS(Cart)= 0.00041570 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 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 2.51360 0.00000 -0.00001 0.00004 0.00003 2.51363 R2 2.33908 -0.00002 0.00002 -0.00010 -0.00009 2.33899 R3 2.08487 -0.00000 -0.00001 0.00000 -0.00000 2.08487 R4 1.90804 0.00000 -0.00000 0.00000 -0.00000 1.90803 R5 1.95721 -0.00002 -0.00018 -0.00001 -0.00019 1.95703 R6 5.15517 -0.01964 0.00000 0.00000 -0.00000 5.15517 A1 2.18181 0.00007 0.00004 0.00007 0.00012 2.18193 A2 2.01878 -0.00004 -0.00002 -0.00015 -0.00017 2.01861 A3 2.08259 -0.00002 -0.00002 0.00008 0.00006 2.08265 A4 2.12555 -0.00002 0.00007 -0.00012 -0.00004 2.12551 A5 2.01639 0.00005 0.00007 0.00025 0.00032 2.01671 A6 2.14124 -0.00003 -0.00014 -0.00013 -0.00027 2.14097 A7 1.63242 0.00011 0.00038 -0.00011 0.00028 1.63269 D1 -3.14149 -0.00001 -0.00005 -0.00006 -0.00010 3.14159 D2 0.00006 -0.00000 -0.00003 -0.00003 -0.00005 0.00001 D3 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D4 3.14151 0.00001 0.00005 0.00005 0.00010 -3.14158 D5 -0.00012 0.00001 0.00005 0.00007 0.00012 -0.00000 D6 -3.14157 -0.00000 -0.00003 -0.00001 -0.00004 3.14158 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-3.827938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2378 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1033 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0097 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0357 -DE/DX = 0.0 ! ! R6 R(5,6) 2.728 -DE/DX = -0.0196 ! ! A1 A(2,1,5) 125.0088 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 115.6677 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.3235 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7851 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.5308 -DE/DX = 0.0 ! ! A6 A(3,2,4) 122.6841 -DE/DX = 0.0 ! ! A7 A(1,5,6) 93.5307 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0058 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0036 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0047 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.007 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03739464 RMS(Int)= 0.00007481 Iteration 2 RMS(Cart)= 0.00026176 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136775 0.000004 -0.131530 2 7 0 -0.044888 0.000003 1.186162 3 1 0 0.732729 0.000001 1.830197 4 1 0 -1.031481 -0.000003 1.501014 5 8 0 -0.770437 0.000006 -0.973533 6 8 0 -2.818789 -0.000006 0.976298 7 1 0 1.187177 -0.000006 -0.468942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330155 0.000000 3 H 2.050252 1.009688 0.000000 4 H 2.007492 1.035614 1.794658 0.000000 5 O 1.237741 2.278311 3.181260 2.488278 0.000000 6 O 3.156365 2.781827 3.652728 1.862739 2.828000 7 H 1.103264 2.063336 2.343622 2.967014 2.021600 6 7 6 O 0.000000 7 H 4.258695 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): 11.4375083 5.2591734 3.6026224 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.2131680632 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= 66 RedAO= T EigKep= 5.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.012128 -0.000004 0.004357 Rot= 1.000000 0.000009 -0.000716 0.000002 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3335305. 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) = -244.877098401 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0093 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 -0.001850561 -0.000000949 -0.004027158 2 7 -0.003188298 0.000000062 0.001227296 3 1 -0.000467161 -0.000000093 0.000266234 4 1 0.001555565 0.000000248 0.000760529 5 8 -0.010551603 0.000000128 0.012872859 6 8 0.014134060 0.000000078 -0.011515603 7 1 0.000367998 0.000000525 0.000415842 ------------------------------------------------------------------- Cartesian Forces: Max 0.014134060 RMS 0.005539199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018177127 RMS 0.004697719 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63624 R2 -0.00301 0.80047 R3 0.00161 0.00870 0.35239 R4 -0.00264 0.00836 -0.00088 0.46640 R5 0.04158 0.02183 0.00080 -0.00248 0.37664 R6 0.00899 0.02549 -0.00456 -0.00116 -0.00647 A1 -0.01384 0.15700 -0.01170 0.00739 0.04139 A2 0.01042 -0.08417 0.00629 -0.00663 -0.02738 A3 0.01206 -0.07974 0.00012 -0.00757 -0.02168 A4 0.01769 0.00366 0.00093 0.00052 0.00460 A5 -0.00002 0.00989 -0.00067 -0.00389 0.02872 A6 -0.01766 -0.01356 -0.00027 0.00337 -0.03333 A7 -0.02542 0.07902 0.00367 0.00850 0.07205 D1 -0.00069 0.00045 -0.00008 0.00003 -0.00013 D2 -0.00065 0.00065 -0.00004 0.00006 -0.00014 D3 0.00044 -0.00029 0.00005 -0.00001 -0.00001 D4 0.00049 -0.00010 0.00009 0.00002 -0.00002 D5 0.00006 0.00054 0.00009 0.00008 0.00043 D6 -0.00016 -0.00000 -0.00003 -0.00000 -0.00059 R6 A1 A2 A3 A4 R6 0.42323 A1 -0.00668 0.35320 A2 0.00365 -0.06385 0.19503 A3 0.00416 -0.11343 0.05877 0.23524 A4 -0.00245 0.01574 -0.00918 -0.00897 0.15657 A5 -0.00577 0.00035 0.00571 -0.00581 -0.01105 A6 0.00822 -0.01610 0.00347 0.01479 0.01449 A7 0.04408 0.14367 -0.07266 -0.07197 -0.02115 D1 -0.00019 0.00049 -0.00008 -0.00047 0.00007 D2 -0.00022 0.00036 -0.00005 -0.00038 0.00019 D3 0.00005 -0.00031 0.00004 0.00030 -0.00000 D4 0.00002 -0.00044 0.00007 0.00039 0.00012 D5 0.00019 -0.00054 0.00022 0.00036 0.00017 D6 -0.00032 0.00050 -0.00024 -0.00034 0.00012 A5 A6 A7 D1 D2 A5 0.15999 A6 0.01107 0.13444 A7 0.01746 0.00369 0.37449 D1 0.00021 -0.00027 -0.00044 0.03531 D2 -0.00001 -0.00017 -0.00020 0.00767 0.04203 D3 -0.00012 0.00012 0.00013 -0.00365 -0.00150 D4 -0.00033 0.00022 0.00037 -0.00337 0.00494 D5 -0.00072 0.00055 0.00097 -0.00317 0.00435 D6 0.00036 -0.00047 -0.00050 0.00600 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00446 0.01198 0.04321 D6 -0.00082 0.00531 0.00497 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05305 0.06486 0.10948 Eigenvalues --- 0.13468 0.16890 0.23969 0.33584 0.35483 Eigenvalues --- 0.46590 0.50829 0.64586 0.935511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99922511D-04 EMin= 2.79644466D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01788829 RMS(Int)= 0.00010512 Iteration 2 RMS(Cart)= 0.00010230 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 2.51363 0.00252 0.00000 0.00317 0.00317 2.51679 R2 2.33899 -0.00355 0.00000 -0.00360 -0.00360 2.33539 R3 2.08487 0.00022 0.00000 0.00119 0.00119 2.08606 R4 1.90803 -0.00019 0.00000 0.00012 0.00012 1.90815 R5 1.95703 -0.00125 0.00000 -0.00162 -0.00162 1.95541 R6 5.34415 -0.01818 0.00000 0.00000 0.00000 5.34415 A1 2.18193 -0.00240 0.00000 0.00342 0.00342 2.18535 A2 2.01861 0.00067 0.00000 -0.00671 -0.00671 2.01190 A3 2.08265 0.00173 0.00000 0.00329 0.00329 2.08594 A4 2.12551 -0.00014 0.00000 -0.00299 -0.00299 2.12251 A5 2.01671 0.00124 0.00000 0.01133 0.01133 2.02804 A6 2.14097 -0.00110 0.00000 -0.00833 -0.00833 2.13263 A7 1.63269 -0.00750 0.00000 -0.02135 -0.02135 1.61134 D1 3.14159 0.00000 0.00000 -0.00037 -0.00037 3.14123 D2 0.00001 -0.00000 0.00000 -0.00019 -0.00019 -0.00018 D3 0.00001 -0.00000 0.00000 0.00016 0.00016 0.00017 D4 -3.14158 -0.00000 0.00000 0.00034 0.00034 -3.14123 D5 -0.00000 -0.00000 0.00000 0.00043 0.00043 0.00043 D6 3.14158 0.00000 0.00000 -0.00012 -0.00012 3.14146 Item Value Threshold Converged? Maximum Force 0.007504 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.056161 0.001800 NO RMS Displacement 0.017938 0.001200 NO Predicted change in Energy=-1.000371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133069 0.000154 -0.136408 2 7 0 -0.055973 0.000029 1.181937 3 1 0 0.720128 0.000000 1.827898 4 1 0 -1.039875 -0.000210 1.502346 5 8 0 -0.765282 -0.000174 -0.985089 6 8 0 -2.789070 0.000149 0.990226 7 1 0 1.188087 0.000051 -0.461242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.331830 0.000000 3 H 2.050156 1.009752 0.000000 4 H 2.015270 1.034759 1.789859 0.000000 5 O 1.235837 2.280159 3.181091 2.502546 0.000000 6 O 3.131805 2.739813 3.607793 1.822622 2.828000 7 H 1.103893 2.061000 2.336482 2.969763 2.022392 6 7 6 O 0.000000 7 H 4.233738 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): 11.4422664 5.3397073 3.6407133 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.4979727341 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.007078 -0.000027 -0.008009 Rot= 0.999998 0.000036 -0.001877 0.000008 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.877208909 A.U. after 20 cycles NFock= 20 Conv=0.32D-08 -V/T= 2.0093 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 -0.000029666 -0.000065498 -0.000027809 2 7 -0.000025651 0.000009731 0.000018246 3 1 -0.000001874 0.000004314 0.000011066 4 1 -0.000181450 0.000006960 0.000034506 5 8 -0.012195493 0.000028365 0.011828393 6 8 0.012408100 -0.000005023 -0.011860485 7 1 0.000026034 0.000021151 -0.000003917 ------------------------------------------------------------------- Cartesian Forces: Max 0.012408100 RMS 0.005270386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017163580 RMS 0.003945591 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-04 DEPred=-1.00D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 3.2273D-01 8.2579D-02 Trust test= 1.10D+00 RLast= 2.75D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63695 R2 -0.00398 0.80179 R3 0.00144 0.00894 0.35236 R4 -0.00286 0.00867 -0.00088 0.46643 R5 0.03816 0.02663 0.00064 -0.00212 0.38015 R6 0.01005 0.02398 -0.00436 -0.00117 -0.00571 A1 -0.01063 0.15244 -0.01122 0.00729 0.04236 A2 0.00850 -0.08145 0.00607 -0.00651 -0.02704 A3 0.01088 -0.07806 -0.00013 -0.00759 -0.02304 A4 0.01721 0.00433 0.00091 0.00057 0.00505 A5 0.00144 0.00783 -0.00066 -0.00409 0.02637 A6 -0.01865 -0.01218 -0.00025 0.00352 -0.03143 A7 -0.01840 0.06905 0.00493 0.00842 0.07683 D1 -0.00084 0.00067 -0.00009 0.00004 -0.00003 D2 -0.00067 0.00068 -0.00004 0.00006 -0.00012 D3 0.00050 -0.00037 0.00006 -0.00002 -0.00005 D4 0.00067 -0.00036 0.00011 0.00001 -0.00014 D5 0.00057 -0.00017 0.00013 0.00004 0.00015 D6 -0.00044 0.00040 -0.00005 0.00002 -0.00044 R6 A1 A2 A3 A4 R6 0.42216 A1 -0.00932 0.34688 A2 0.00481 -0.06123 0.19410 A3 0.00558 -0.10983 0.05712 0.23337 A4 -0.00233 0.01593 -0.00916 -0.00918 0.15662 A5 -0.00571 0.00100 0.00498 -0.00569 -0.01137 A6 0.00804 -0.01693 0.00417 0.01487 0.01474 A7 0.03712 0.12648 -0.06510 -0.06267 -0.02036 D1 -0.00013 0.00060 -0.00011 -0.00056 0.00008 D2 -0.00022 0.00037 -0.00005 -0.00039 0.00019 D3 0.00003 -0.00035 0.00005 0.00033 -0.00001 D4 -0.00005 -0.00058 0.00010 0.00051 0.00010 D5 -0.00003 -0.00098 0.00033 0.00069 0.00014 D6 -0.00019 0.00076 -0.00031 -0.00053 0.00013 A5 A6 A7 D1 D2 A5 0.16130 A6 0.01007 0.13519 A7 0.01789 0.00247 0.32900 D1 0.00012 -0.00020 -0.00006 0.03531 D2 -0.00002 -0.00016 -0.00017 0.00767 0.04203 D3 -0.00009 0.00009 0.00001 -0.00365 -0.00150 D4 -0.00023 0.00013 -0.00010 -0.00337 0.00494 D5 -0.00046 0.00032 -0.00045 -0.00318 0.00434 D6 0.00022 -0.00035 0.00032 0.00600 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01199 0.04321 D6 -0.00082 0.00530 0.00497 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05307 0.06487 0.11045 Eigenvalues --- 0.13534 0.16921 0.22816 0.33229 0.35490 Eigenvalues --- 0.46558 0.49167 0.64467 0.919741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48844790D-06 EMin= 2.79647090D-02 Quartic linear search produced a step of 0.09759. Iteration 1 RMS(Cart)= 0.00311408 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 2.51679 0.00009 0.00031 -0.00031 0.00000 2.51680 R2 2.33539 -0.00013 -0.00035 0.00046 0.00010 2.33550 R3 2.08606 0.00003 0.00012 -0.00001 0.00010 2.08616 R4 1.90815 0.00001 0.00001 0.00006 0.00007 1.90822 R5 1.95541 0.00018 -0.00016 0.00134 0.00119 1.95660 R6 5.34415 -0.01716 0.00000 0.00000 0.00000 5.34415 A1 2.18535 -0.00038 0.00033 -0.00043 -0.00010 2.18525 A2 2.01190 0.00018 -0.00065 0.00075 0.00010 2.01200 A3 2.08594 0.00019 0.00032 -0.00032 0.00000 2.08594 A4 2.12251 0.00003 -0.00029 -0.00001 -0.00030 2.12221 A5 2.02804 -0.00004 0.00111 -0.00132 -0.00021 2.02783 A6 2.13263 0.00001 -0.00081 0.00132 0.00051 2.13315 A7 1.61134 -0.00096 -0.00208 -0.00102 -0.00310 1.60824 D1 3.14123 0.00002 -0.00004 0.00042 0.00038 -3.14158 D2 -0.00018 0.00001 -0.00002 0.00021 0.00019 0.00001 D3 0.00017 -0.00001 0.00002 -0.00023 -0.00021 -0.00004 D4 -3.14123 -0.00002 0.00003 -0.00044 -0.00040 3.14155 D5 0.00043 -0.00002 0.00004 -0.00049 -0.00045 -0.00002 D6 3.14146 0.00001 -0.00001 0.00018 0.00017 -3.14156 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.009328 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-1.670238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133008 -0.000015 -0.136757 2 7 0 -0.057450 -0.000004 1.181386 3 1 0 0.718180 -0.000004 1.827971 4 1 0 -1.042360 0.000010 1.500724 5 8 0 -0.764556 -0.000000 -0.986351 6 8 0 -2.784133 -0.000004 0.993268 7 1 0 1.188397 0.000016 -0.460574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.331831 0.000000 3 H 2.050020 1.009788 0.000000 4 H 2.015647 1.035386 1.790695 0.000000 5 O 1.235893 2.280150 3.181024 2.502542 0.000000 6 O 3.128365 2.733165 3.600406 1.814190 2.828000 7 H 1.103949 2.061108 2.336352 2.970347 2.022490 6 7 6 O 0.000000 7 H 4.230207 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): 11.4482451 5.3514259 3.6467640 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.5433799966 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001347 0.000010 -0.000746 Rot= 1.000000 -0.000035 -0.000369 -0.000006 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.877210451 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0093 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 -0.000041437 0.000006267 0.000137897 2 7 0.000065877 -0.000001126 -0.000100670 3 1 -0.000007766 -0.000000087 0.000015992 4 1 -0.000002650 -0.000000618 0.000032937 5 8 -0.012168652 -0.000002131 0.011863769 6 8 0.012163373 0.000000103 -0.011939123 7 1 -0.000008745 -0.000002408 -0.000010803 ------------------------------------------------------------------- Cartesian Forces: Max 0.012168652 RMS 0.005252448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017043405 RMS 0.003910230 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-06 DEPred=-1.67D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-03 DXNew= 3.2273D-01 1.0436D-02 Trust test= 9.24D-01 RLast= 3.48D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64195 R2 -0.00953 0.80770 R3 0.00217 0.00817 0.35245 R4 -0.00304 0.00890 -0.00092 0.46643 R5 0.03978 0.02548 0.00070 -0.00231 0.37831 R6 0.00787 0.02598 -0.00459 -0.00102 -0.00513 A1 -0.02184 0.16423 -0.01267 0.00784 0.04130 A2 0.01309 -0.08612 0.00662 -0.00677 -0.02715 A3 0.01764 -0.08538 0.00080 -0.00787 -0.02170 A4 0.01737 0.00429 0.00090 0.00054 0.00466 A5 0.00009 0.00940 -0.00085 -0.00404 0.02603 A6 -0.01745 -0.01370 -0.00004 0.00350 -0.03070 A7 -0.03725 0.08683 0.00292 0.00967 0.08085 D1 -0.00055 0.00041 -0.00006 0.00002 -0.00016 D2 -0.00054 0.00056 -0.00003 0.00005 -0.00019 D3 0.00031 -0.00020 0.00004 -0.00000 0.00003 D4 0.00032 -0.00004 0.00007 0.00003 -0.00001 D5 0.00011 0.00028 0.00008 0.00007 0.00022 D6 -0.00023 0.00016 -0.00002 0.00001 -0.00039 R6 A1 A2 A3 A4 R6 0.42235 A1 -0.00580 0.36917 A2 0.00368 -0.06977 0.19723 A3 0.00306 -0.12404 0.06275 0.24219 A4 -0.00215 0.01605 -0.00931 -0.00912 0.15654 A5 -0.00510 0.00386 0.00382 -0.00742 -0.01140 A6 0.00724 -0.01992 0.00549 0.01654 0.01486 A7 0.03947 0.15792 -0.07560 -0.08476 -0.01902 D1 -0.00013 0.00020 0.00001 -0.00025 0.00005 D2 -0.00021 0.00020 -0.00001 -0.00025 0.00017 D3 0.00004 -0.00006 -0.00004 0.00012 0.00001 D4 -0.00004 -0.00006 -0.00006 0.00011 0.00014 D5 0.00005 -0.00019 0.00006 0.00015 0.00016 D6 -0.00028 0.00030 -0.00012 -0.00025 0.00014 A5 A6 A7 D1 D2 A5 0.16154 A6 0.00987 0.13527 A7 0.02307 -0.00405 0.35474 D1 0.00005 -0.00009 -0.00018 0.03531 D2 -0.00006 -0.00011 -0.00016 0.00766 0.04203 D3 -0.00004 0.00003 0.00014 -0.00365 -0.00150 D4 -0.00015 0.00001 0.00017 -0.00336 0.00494 D5 -0.00035 0.00019 0.00037 -0.00318 0.00434 D6 0.00017 -0.00030 -0.00045 0.00601 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00496 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05310 0.06486 0.11133 Eigenvalues --- 0.13495 0.16806 0.21866 0.33764 0.35575 Eigenvalues --- 0.46595 0.51394 0.65181 0.963291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.40266499D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97548 0.02452 Iteration 1 RMS(Cart)= 0.00023662 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.51680 -0.00006 -0.00000 -0.00008 -0.00008 2.51671 R2 2.33550 0.00006 -0.00000 -0.00000 -0.00000 2.33549 R3 2.08616 -0.00001 -0.00000 -0.00000 -0.00000 2.08616 R4 1.90822 0.00000 -0.00000 0.00001 0.00000 1.90823 R5 1.95660 0.00001 -0.00003 0.00000 -0.00003 1.95657 R6 5.34415 -0.01704 0.00000 0.00000 0.00000 5.34415 A1 2.18525 0.00011 0.00000 0.00021 0.00022 2.18546 A2 2.01200 -0.00004 -0.00000 -0.00009 -0.00009 2.01191 A3 2.08594 -0.00007 -0.00000 -0.00013 -0.00013 2.08581 A4 2.12221 0.00000 0.00001 0.00001 0.00002 2.12223 A5 2.02783 0.00003 0.00001 0.00019 0.00019 2.02802 A6 2.13315 -0.00003 -0.00001 -0.00020 -0.00021 2.13294 A7 1.60824 0.00006 0.00008 -0.00007 0.00001 1.60824 D1 -3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14158 D2 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 D3 -0.00004 0.00000 0.00001 0.00003 0.00003 -0.00001 D4 3.14155 0.00000 0.00001 0.00003 0.00004 3.14159 D5 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D6 -3.14156 -0.00000 -0.00000 -0.00003 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.652099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3318 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2359 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0098 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0354 -DE/DX = 0.0 ! ! R6 R(5,6) 2.828 -DE/DX = -0.017 ! ! A1 A(2,1,5) 125.2056 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 115.2789 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.5155 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.5937 -DE/DX = 0.0 ! ! A5 A(1,2,4) 116.186 -DE/DX = 0.0 ! ! A6 A(3,2,4) 122.2203 -DE/DX = 0.0 ! ! A7 A(1,5,6) 92.1452 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0009 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0006 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0023 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 179.9974 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0011 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) -179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03745786 RMS(Int)= 0.00007122 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148648 0.000002 -0.142653 2 7 0 -0.051976 0.000001 1.173936 3 1 0 0.718626 -0.000003 1.826507 4 1 0 -1.039250 -0.000002 1.485842 5 8 0 -0.742141 -0.000007 -0.999344 6 8 0 -2.849352 0.000001 1.033597 7 1 0 1.206531 0.000009 -0.458217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.331787 0.000000 3 H 2.049992 1.009791 0.000000 4 H 2.015713 1.035372 1.790581 0.000000 5 O 1.235890 2.280235 3.181081 2.502883 0.000000 6 O 3.220492 2.800894 3.655021 1.865743 2.928000 7 H 1.103946 2.061011 2.336240 2.970337 2.022410 6 7 6 O 0.000000 7 H 4.321539 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): 11.4741973 5.0271524 3.4956255 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.5368069183 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= 66 RedAO= T EigKep= 5.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011937 0.000006 0.004832 Rot= 1.000000 0.000001 -0.000652 -0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.874102636 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0093 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 -0.001540198 -0.000000703 -0.003707920 2 7 -0.003212131 0.000000126 0.001292051 3 1 -0.000452017 0.000000213 0.000224407 4 1 0.001657198 -0.000000083 0.000574507 5 8 -0.009069240 0.000000494 0.011294083 6 8 0.012297754 -0.000000089 -0.010065764 7 1 0.000318634 0.000000042 0.000388636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012297754 RMS 0.004850397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015839153 RMS 0.004172490 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64195 R2 -0.00953 0.80770 R3 0.00217 0.00817 0.35245 R4 -0.00304 0.00890 -0.00092 0.46643 R5 0.03978 0.02548 0.00070 -0.00231 0.37831 R6 0.00787 0.02598 -0.00459 -0.00102 -0.00513 A1 -0.02184 0.16423 -0.01267 0.00784 0.04130 A2 0.01309 -0.08612 0.00662 -0.00677 -0.02715 A3 0.01764 -0.08538 0.00080 -0.00787 -0.02170 A4 0.01737 0.00429 0.00090 0.00054 0.00466 A5 0.00009 0.00940 -0.00085 -0.00404 0.02603 A6 -0.01745 -0.01370 -0.00004 0.00350 -0.03070 A7 -0.03725 0.08683 0.00292 0.00967 0.08085 D1 -0.00055 0.00041 -0.00006 0.00002 -0.00016 D2 -0.00054 0.00056 -0.00003 0.00005 -0.00019 D3 0.00031 -0.00020 0.00004 -0.00000 0.00003 D4 0.00032 -0.00004 0.00007 0.00003 -0.00001 D5 0.00011 0.00028 0.00008 0.00007 0.00022 D6 -0.00023 0.00016 -0.00002 0.00001 -0.00039 R6 A1 A2 A3 A4 R6 0.42235 A1 -0.00580 0.36917 A2 0.00368 -0.06977 0.19723 A3 0.00306 -0.12404 0.06275 0.24219 A4 -0.00215 0.01605 -0.00931 -0.00912 0.15654 A5 -0.00510 0.00386 0.00382 -0.00742 -0.01140 A6 0.00724 -0.01992 0.00549 0.01654 0.01486 A7 0.03947 0.15792 -0.07560 -0.08476 -0.01902 D1 -0.00013 0.00020 0.00001 -0.00025 0.00005 D2 -0.00021 0.00020 -0.00001 -0.00025 0.00017 D3 0.00004 -0.00006 -0.00004 0.00012 0.00001 D4 -0.00004 -0.00006 -0.00006 0.00011 0.00014 D5 0.00005 -0.00019 0.00006 0.00015 0.00016 D6 -0.00028 0.00030 -0.00012 -0.00025 0.00014 A5 A6 A7 D1 D2 A5 0.16154 A6 0.00987 0.13527 A7 0.02307 -0.00405 0.35474 D1 0.00005 -0.00009 -0.00018 0.03531 D2 -0.00006 -0.00011 -0.00016 0.00766 0.04203 D3 -0.00004 0.00003 0.00014 -0.00365 -0.00150 D4 -0.00015 0.00001 0.00017 -0.00336 0.00494 D5 -0.00035 0.00019 0.00037 -0.00318 0.00434 D6 0.00017 -0.00030 -0.00045 0.00601 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00496 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05310 0.06486 0.11133 Eigenvalues --- 0.13495 0.16806 0.21866 0.33764 0.35575 Eigenvalues --- 0.46595 0.51394 0.65181 0.963291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87150266D-04 EMin= 2.79644999D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01896413 RMS(Int)= 0.00011106 Iteration 2 RMS(Cart)= 0.00010912 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 2.51671 0.00237 0.00000 0.00246 0.00246 2.51917 R2 2.33549 -0.00318 0.00000 -0.00296 -0.00296 2.33254 R3 2.08616 0.00019 0.00000 0.00108 0.00108 2.08723 R4 1.90823 -0.00020 0.00000 0.00014 0.00014 1.90837 R5 1.95657 -0.00141 0.00000 -0.00108 -0.00108 1.95549 R6 5.53312 -0.01584 0.00000 0.00000 0.00000 5.53312 A1 2.18546 -0.00235 0.00000 0.00400 0.00400 2.18946 A2 2.01191 0.00069 0.00000 -0.00607 -0.00607 2.00584 A3 2.08581 0.00166 0.00000 0.00207 0.00207 2.08788 A4 2.12223 -0.00009 0.00000 -0.00260 -0.00260 2.11963 A5 2.02802 0.00107 0.00000 0.01063 0.01063 2.03865 A6 2.13294 -0.00098 0.00000 -0.00803 -0.00803 2.12491 A7 1.60824 -0.00716 0.00000 -0.02246 -0.02246 1.58578 D1 3.14158 0.00000 0.00000 -0.00011 -0.00011 3.14147 D2 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D3 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00013 D4 3.14159 -0.00000 0.00000 0.00018 0.00018 -3.14142 D5 0.00001 -0.00000 0.00000 0.00012 0.00012 0.00013 D6 -3.14159 0.00000 0.00000 -0.00015 -0.00015 3.14145 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.060087 0.001800 NO RMS Displacement 0.019021 0.001200 NO Predicted change in Energy=-9.364661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144955 0.000075 -0.147115 2 7 0 -0.063482 0.000017 1.169578 3 1 0 0.705099 0.000002 1.824644 4 1 0 -1.048685 -0.000046 1.486093 5 8 0 -0.736298 -0.000027 -1.011380 6 8 0 -2.817555 0.000010 1.048123 7 1 0 1.207052 -0.000031 -0.450276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.333089 0.000000 3 H 2.049779 1.009866 0.000000 4 H 2.022905 1.034798 1.786162 0.000000 5 O 1.234326 2.282380 3.181298 2.516934 0.000000 6 O 3.194536 2.756750 3.607226 1.822284 2.928000 7 H 1.104516 2.058684 2.329638 2.972856 2.022733 6 7 6 O 0.000000 7 H 4.294492 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): 11.5016181 5.1012089 3.5338654 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.8316452933 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.007910 0.000031 -0.008259 Rot= 0.999998 0.000004 -0.001993 -0.000004 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.874207564 A.U. after 19 cycles NFock= 19 Conv=0.69D-08 -V/T= 2.0092 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 0.000015992 -0.000030522 -0.000406936 2 7 -0.000283918 0.000005757 0.000220606 3 1 0.000003008 0.000001418 -0.000020627 4 1 -0.000041990 0.000001901 0.000014776 5 8 -0.010449542 0.000011467 0.010507962 6 8 0.010705484 -0.000000634 -0.010353563 7 1 0.000050965 0.000010613 0.000037782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010705484 RMS 0.004586298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014891905 RMS 0.003427331 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-9.36D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 3.2273D-01 8.2877D-02 Trust test= 1.12D+00 RLast= 2.76D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63856 R2 -0.00574 0.80368 R3 0.00168 0.00878 0.35240 R4 -0.00289 0.00877 -0.00089 0.46643 R5 0.03927 0.02670 0.00081 -0.00218 0.38036 R6 0.00971 0.02387 -0.00434 -0.00111 -0.00508 A1 -0.01563 0.15657 -0.01197 0.00743 0.03984 A2 0.01057 -0.08292 0.00637 -0.00659 -0.02625 A3 0.01379 -0.08070 0.00034 -0.00764 -0.02104 A4 0.01767 0.00392 0.00093 0.00052 0.00457 A5 -0.00009 0.00926 -0.00097 -0.00409 0.02487 A6 -0.01757 -0.01318 0.00005 0.00357 -0.02945 A7 -0.02510 0.07280 0.00455 0.00906 0.08109 D1 -0.00060 0.00047 -0.00007 0.00002 -0.00013 D2 -0.00055 0.00058 -0.00003 0.00005 -0.00018 D3 0.00032 -0.00022 0.00004 -0.00000 0.00001 D4 0.00037 -0.00011 0.00008 0.00003 -0.00005 D5 0.00032 0.00000 0.00009 0.00005 0.00009 D6 -0.00040 0.00040 -0.00004 0.00002 -0.00028 R6 A1 A2 A3 A4 R6 0.42138 A1 -0.00890 0.36051 A2 0.00490 -0.06660 0.19613 A3 0.00501 -0.11838 0.06063 0.23853 A4 -0.00229 0.01566 -0.00917 -0.00886 0.15653 A5 -0.00488 0.00548 0.00300 -0.00829 -0.01132 A6 0.00717 -0.02114 0.00617 0.01715 0.01479 A7 0.03307 0.13747 -0.06753 -0.07188 -0.01998 D1 -0.00011 0.00023 0.00000 -0.00028 0.00005 D2 -0.00020 0.00020 -0.00001 -0.00026 0.00017 D3 0.00003 -0.00007 -0.00004 0.00012 0.00001 D4 -0.00006 -0.00010 -0.00005 0.00015 0.00013 D5 -0.00004 -0.00039 0.00011 0.00029 0.00015 D6 -0.00020 0.00047 -0.00017 -0.00037 0.00015 A5 A6 A7 D1 D2 A5 0.16213 A6 0.00918 0.13603 A7 0.02457 -0.00459 0.31244 D1 0.00002 -0.00007 -0.00005 0.03531 D2 -0.00007 -0.00010 -0.00012 0.00766 0.04203 D3 -0.00003 0.00001 0.00009 -0.00365 -0.00150 D4 -0.00012 -0.00002 0.00001 -0.00336 0.00494 D5 -0.00025 0.00009 -0.00025 -0.00318 0.00434 D6 0.00008 -0.00022 0.00008 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00496 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11184 Eigenvalues --- 0.13369 0.16735 0.21154 0.33694 0.35607 Eigenvalues --- 0.46574 0.49787 0.64705 0.933491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.30198411D-07 EMin= 2.79646984D-02 Quartic linear search produced a step of 0.11640. Iteration 1 RMS(Cart)= 0.00311398 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.51917 0.00026 0.00029 -0.00003 0.00025 2.51942 R2 2.33254 -0.00029 -0.00034 0.00028 -0.00006 2.33248 R3 2.08723 0.00004 0.00013 0.00002 0.00014 2.08738 R4 1.90837 -0.00001 0.00002 0.00003 0.00005 1.90842 R5 1.95549 0.00004 -0.00013 0.00090 0.00078 1.95626 R6 5.53312 -0.01489 0.00000 0.00000 -0.00000 5.53312 A1 2.18946 -0.00049 0.00047 -0.00061 -0.00014 2.18932 A2 2.00584 0.00019 -0.00071 0.00056 -0.00015 2.00569 A3 2.08788 0.00030 0.00024 0.00005 0.00029 2.08817 A4 2.11963 -0.00002 -0.00030 -0.00025 -0.00055 2.11908 A5 2.03865 0.00001 0.00124 -0.00091 0.00032 2.03897 A6 2.12491 0.00001 -0.00093 0.00116 0.00023 2.12513 A7 1.58578 -0.00095 -0.00261 -0.00046 -0.00307 1.58271 D1 3.14147 0.00001 -0.00001 0.00017 0.00016 -3.14156 D2 -0.00009 0.00001 -0.00001 0.00011 0.00010 0.00002 D3 0.00013 -0.00001 0.00002 -0.00013 -0.00012 0.00002 D4 -3.14142 -0.00001 0.00002 -0.00019 -0.00017 3.14159 D5 0.00013 -0.00001 0.00001 -0.00017 -0.00016 -0.00003 D6 3.14145 0.00001 -0.00002 0.00015 0.00013 3.14158 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.009474 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-1.633854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144840 -0.000005 -0.147590 2 7 0 -0.065151 -0.000001 1.168991 3 1 0 0.703047 0.000008 1.824547 4 1 0 -1.051011 0.000010 1.484804 5 8 0 -0.735505 0.000020 -1.012733 6 8 0 -2.812542 -0.000019 1.051026 7 1 0 1.207407 -0.000014 -0.449376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.333222 0.000000 3 H 2.049614 1.009892 0.000000 4 H 2.023554 1.035209 1.786657 0.000000 5 O 1.234293 2.282388 3.181130 2.517386 0.000000 6 O 3.191048 2.749923 3.599680 1.814154 2.928000 7 H 1.104592 2.058766 2.329185 2.973467 2.022938 6 7 6 O 0.000000 7 H 4.290827 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): 11.5111102 5.1115375 3.5397172 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.8768947848 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001326 -0.000019 -0.000872 Rot= 1.000000 -0.000009 -0.000363 0.000003 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.874209079 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0092 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 -0.000018776 0.000002635 -0.000073145 2 7 -0.000010276 -0.000000314 -0.000007742 3 1 0.000002773 -0.000000528 0.000000570 4 1 0.000005738 -0.000000116 0.000022189 5 8 -0.010446345 -0.000001631 0.010457135 6 8 0.010465827 0.000000426 -0.010414559 7 1 0.000001060 -0.000000472 0.000015552 ------------------------------------------------------------------- Cartesian Forces: Max 0.010465827 RMS 0.004559036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014764485 RMS 0.003387271 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.63D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-03 DXNew= 3.2273D-01 9.8701D-03 Trust test= 9.28D-01 RLast= 3.29D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63498 R2 0.00039 0.79456 R3 0.00168 0.00911 0.35247 R4 -0.00294 0.00870 -0.00092 0.46644 R5 0.03892 0.02719 0.00078 -0.00218 0.38024 R6 0.00883 0.02380 -0.00471 -0.00095 -0.00509 A1 -0.01242 0.14899 -0.01245 0.00771 0.04038 A2 0.01015 -0.08080 0.00669 -0.00675 -0.02642 A3 0.01075 -0.07497 0.00047 -0.00774 -0.02142 A4 0.01892 0.00244 0.00109 0.00046 0.00466 A5 -0.00166 0.01106 -0.00118 -0.00401 0.02482 A6 -0.01726 -0.01350 0.00010 0.00355 -0.02949 A7 -0.02251 0.06173 0.00300 0.00982 0.08176 D1 -0.00063 0.00057 -0.00006 0.00002 -0.00013 D2 -0.00059 0.00067 -0.00003 0.00005 -0.00019 D3 0.00040 -0.00035 0.00004 -0.00000 0.00002 D4 0.00044 -0.00025 0.00007 0.00003 -0.00004 D5 0.00026 0.00000 0.00007 0.00007 0.00009 D6 -0.00042 0.00045 -0.00003 0.00002 -0.00028 R6 A1 A2 A3 A4 R6 0.42293 A1 -0.00572 0.36076 A2 0.00319 -0.06835 0.19752 A3 0.00365 -0.11644 0.06082 0.23615 A4 -0.00274 0.01350 -0.00833 -0.00753 0.15641 A5 -0.00423 0.00821 0.00192 -0.00995 -0.01121 A6 0.00698 -0.02171 0.00641 0.01748 0.01480 A7 0.04120 0.14525 -0.07403 -0.07229 -0.02412 D1 -0.00017 0.00019 0.00005 -0.00028 0.00008 D2 -0.00023 0.00022 0.00000 -0.00028 0.00020 D3 0.00005 -0.00015 -0.00002 0.00019 -0.00001 D4 -0.00001 -0.00012 -0.00007 0.00019 0.00010 D5 0.00006 -0.00018 -0.00000 0.00019 0.00012 D6 -0.00024 0.00043 -0.00014 -0.00037 0.00017 A5 A6 A7 D1 D2 A5 0.16201 A6 0.00920 0.13600 A7 0.03002 -0.00589 0.34237 D1 -0.00002 -0.00006 -0.00026 0.03531 D2 -0.00009 -0.00010 -0.00017 0.00766 0.04203 D3 0.00000 0.00001 0.00002 -0.00365 -0.00150 D4 -0.00007 -0.00002 0.00010 -0.00337 0.00494 D5 -0.00021 0.00008 0.00030 -0.00319 0.00434 D6 0.00006 -0.00022 -0.00007 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04283 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11232 Eigenvalues --- 0.13211 0.16758 0.22278 0.33861 0.35623 Eigenvalues --- 0.46587 0.51960 0.64396 0.918691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42757532D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96316 0.03684 Iteration 1 RMS(Cart)= 0.00022345 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.51942 0.00001 -0.00001 0.00004 0.00003 2.51946 R2 2.33248 -0.00004 0.00000 -0.00008 -0.00008 2.33239 R3 2.08738 -0.00000 -0.00001 0.00000 -0.00000 2.08737 R4 1.90842 0.00000 -0.00000 0.00001 0.00001 1.90842 R5 1.95626 0.00000 -0.00003 -0.00003 -0.00006 1.95621 R6 5.53312 -0.01476 0.00000 0.00000 0.00000 5.53312 A1 2.18932 0.00002 0.00001 0.00004 0.00004 2.18936 A2 2.00569 -0.00003 0.00001 -0.00015 -0.00014 2.00555 A3 2.08817 0.00000 -0.00001 0.00011 0.00010 2.08828 A4 2.11908 -0.00002 0.00002 -0.00009 -0.00007 2.11901 A5 2.03897 0.00003 -0.00001 0.00020 0.00019 2.03916 A6 2.12513 -0.00001 -0.00001 -0.00011 -0.00012 2.12502 A7 1.58271 0.00006 0.00011 0.00004 0.00015 1.58287 D1 -3.14156 -0.00000 -0.00001 -0.00002 -0.00002 -3.14158 D2 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D3 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 D4 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D5 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 D6 3.14158 -0.00000 -0.00000 0.00001 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.357087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1046 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0099 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0352 -DE/DX = 0.0 ! ! R6 R(5,6) 2.928 -DE/DX = -0.0148 ! ! A1 A(2,1,5) 125.4388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9176 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.6436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4142 -DE/DX = 0.0 ! ! A5 A(1,2,4) 116.8247 -DE/DX = 0.0 ! ! A6 A(3,2,4) 121.7611 -DE/DX = 0.0 ! ! A7 A(1,5,6) 90.6827 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -179.998 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.001 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0018 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03752299 RMS(Int)= 0.00006783 Iteration 2 RMS(Cart)= 0.00024935 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160442 0.000001 -0.153604 2 7 0 -0.059575 -0.000001 1.161357 3 1 0 0.703653 0.000006 1.822695 4 1 0 -1.047727 -0.000001 1.469824 5 8 0 -0.713220 0.000007 -1.025433 6 8 0 -2.877804 -0.000007 1.091962 7 1 0 1.225318 -0.000005 -0.447135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.333240 0.000000 3 H 2.049594 1.009894 0.000000 4 H 2.023658 1.035180 1.786575 0.000000 5 O 1.234250 2.282389 3.181095 2.517579 0.000000 6 O 3.283653 2.819083 3.655244 1.868679 3.028000 7 H 1.104590 2.058687 2.329005 2.973460 2.022958 6 7 6 O 0.000000 7 H 4.382286 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): 11.5478534 4.8050651 3.3931673 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.8999836964 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= 66 RedAO= T EigKep= 5.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011895 -0.000005 0.005352 Rot= 1.000000 0.000003 -0.000575 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.871511049 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0092 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 -0.001213572 0.000000129 -0.003548476 2 7 -0.003299274 -0.000000012 0.001429591 3 1 -0.000427905 -0.000000215 0.000166869 4 1 0.001758083 0.000000134 0.000371752 5 8 -0.007782030 -0.000000309 0.009983032 6 8 0.010686183 0.000000103 -0.008779961 7 1 0.000278515 0.000000170 0.000377193 ------------------------------------------------------------------- Cartesian Forces: Max 0.010686183 RMS 0.004265902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013778714 RMS 0.003722510 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63498 R2 0.00039 0.79456 R3 0.00168 0.00911 0.35247 R4 -0.00294 0.00870 -0.00092 0.46644 R5 0.03892 0.02719 0.00078 -0.00218 0.38024 R6 0.00883 0.02380 -0.00471 -0.00095 -0.00509 A1 -0.01242 0.14899 -0.01245 0.00771 0.04038 A2 0.01015 -0.08080 0.00669 -0.00675 -0.02642 A3 0.01075 -0.07497 0.00047 -0.00774 -0.02142 A4 0.01892 0.00244 0.00109 0.00046 0.00466 A5 -0.00166 0.01106 -0.00118 -0.00401 0.02482 A6 -0.01726 -0.01350 0.00010 0.00355 -0.02949 A7 -0.02251 0.06173 0.00300 0.00982 0.08176 D1 -0.00063 0.00057 -0.00006 0.00002 -0.00013 D2 -0.00059 0.00067 -0.00003 0.00005 -0.00019 D3 0.00040 -0.00035 0.00004 -0.00000 0.00002 D4 0.00044 -0.00025 0.00007 0.00003 -0.00004 D5 0.00026 0.00000 0.00007 0.00007 0.00009 D6 -0.00042 0.00045 -0.00003 0.00002 -0.00028 R6 A1 A2 A3 A4 R6 0.42293 A1 -0.00572 0.36076 A2 0.00319 -0.06835 0.19752 A3 0.00365 -0.11644 0.06082 0.23615 A4 -0.00274 0.01350 -0.00833 -0.00753 0.15641 A5 -0.00423 0.00821 0.00192 -0.00995 -0.01121 A6 0.00698 -0.02171 0.00641 0.01748 0.01480 A7 0.04120 0.14525 -0.07403 -0.07229 -0.02412 D1 -0.00017 0.00019 0.00005 -0.00028 0.00008 D2 -0.00023 0.00022 0.00000 -0.00028 0.00020 D3 0.00005 -0.00015 -0.00002 0.00019 -0.00001 D4 -0.00001 -0.00012 -0.00007 0.00019 0.00010 D5 0.00006 -0.00018 -0.00000 0.00019 0.00012 D6 -0.00024 0.00043 -0.00014 -0.00037 0.00017 A5 A6 A7 D1 D2 A5 0.16201 A6 0.00920 0.13600 A7 0.03002 -0.00589 0.34237 D1 -0.00002 -0.00006 -0.00026 0.03531 D2 -0.00009 -0.00010 -0.00017 0.00766 0.04203 D3 0.00000 0.00001 0.00002 -0.00365 -0.00150 D4 -0.00007 -0.00002 0.00010 -0.00337 0.00494 D5 -0.00021 0.00008 0.00030 -0.00319 0.00434 D6 0.00006 -0.00022 -0.00007 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04283 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11232 Eigenvalues --- 0.13211 0.16758 0.22278 0.33861 0.35623 Eigenvalues --- 0.46587 0.51960 0.64396 0.918691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77733221D-04 EMin= 2.79646343D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01980643 RMS(Int)= 0.00011399 Iteration 2 RMS(Cart)= 0.00011281 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 2.51946 0.00227 0.00000 0.00288 0.00288 2.52234 R2 2.33239 -0.00291 0.00000 -0.00307 -0.00307 2.32932 R3 2.08737 0.00017 0.00000 0.00100 0.00100 2.08837 R4 1.90842 -0.00021 0.00000 0.00014 0.00014 1.90856 R5 1.95621 -0.00157 0.00000 -0.00120 -0.00120 1.95500 R6 5.72209 -0.01378 0.00000 0.00000 0.00000 5.72209 A1 2.18936 -0.00239 0.00000 0.00308 0.00308 2.19244 A2 2.00555 0.00074 0.00000 -0.00600 -0.00600 1.99955 A3 2.08828 0.00165 0.00000 0.00292 0.00292 2.09120 A4 2.11901 -0.00006 0.00000 -0.00307 -0.00307 2.11594 A5 2.03916 0.00089 0.00000 0.01031 0.01031 2.04947 A6 2.12502 -0.00083 0.00000 -0.00723 -0.00723 2.11778 A7 1.58287 -0.00684 0.00000 -0.02219 -0.02219 1.56067 D1 -3.14158 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D2 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D3 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D4 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D5 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D6 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 Item Value Threshold Converged? Maximum Force 0.006844 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.062513 0.001800 NO RMS Displacement 0.019865 0.001200 NO Predicted change in Energy=-8.893197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157147 0.000018 -0.158210 2 7 0 -0.071711 -0.000004 1.156789 3 1 0 0.689283 -0.000006 1.820809 4 1 0 -1.058084 -0.000063 1.468796 5 8 0 -0.706955 -0.000065 -1.037236 6 8 0 -2.844724 0.000059 1.107229 7 1 0 1.226129 0.000060 -0.438509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.334765 0.000000 3 H 2.049313 1.009967 0.000000 4 H 2.030748 1.034544 1.782471 0.000000 5 O 1.232623 2.284136 3.180864 2.530511 0.000000 6 O 3.257694 2.773456 3.605329 1.822859 3.028000 7 H 1.105119 2.056542 2.322223 2.975809 2.023681 6 7 6 O 0.000000 7 H 4.354440 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): 11.6051179 4.8704156 3.4306475 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.2010251495 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.008328 -0.000036 -0.008374 Rot= 0.999998 0.000014 -0.002119 0.000006 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.871610231 A.U. after 19 cycles NFock= 19 Conv=0.27D-08 -V/T= 2.0092 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 -0.000044317 -0.000008186 0.000050703 2 7 -0.000106378 0.000000681 0.000033172 3 1 -0.000030899 0.000001287 0.000013175 4 1 -0.000032079 0.000001101 0.000031669 5 8 -0.009009909 0.000004698 0.008907611 6 8 0.009200308 -0.000001365 -0.009014685 7 1 0.000023274 0.000001784 -0.000021645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009200308 RMS 0.003942778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012879799 RMS 0.002962566 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.92D-05 DEPred=-8.89D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 3.2273D-01 8.1327D-02 Trust test= 1.12D+00 RLast= 2.71D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63539 R2 -0.00121 0.79802 R3 0.00144 0.00935 0.35244 R4 -0.00291 0.00877 -0.00090 0.46644 R5 0.03709 0.03032 0.00085 -0.00205 0.38264 R6 0.01032 0.02235 -0.00448 -0.00112 -0.00547 A1 -0.01082 0.14799 -0.01207 0.00750 0.04078 A2 0.00879 -0.07934 0.00652 -0.00661 -0.02590 A3 0.01058 -0.07551 0.00026 -0.00768 -0.02239 A4 0.01853 0.00299 0.00107 0.00049 0.00499 A5 -0.00101 0.00979 -0.00125 -0.00404 0.02374 A6 -0.01751 -0.01279 0.00018 0.00355 -0.02875 A7 -0.01639 0.05684 0.00421 0.00907 0.08178 D1 -0.00064 0.00059 -0.00006 0.00002 -0.00012 D2 -0.00058 0.00065 -0.00002 0.00005 -0.00020 D3 0.00039 -0.00033 0.00004 -0.00000 0.00003 D4 0.00045 -0.00027 0.00007 0.00003 -0.00005 D5 0.00036 -0.00014 0.00008 0.00006 0.00001 D6 -0.00046 0.00051 -0.00003 0.00002 -0.00025 R6 A1 A2 A3 A4 R6 0.42153 A1 -0.00814 0.35704 A2 0.00430 -0.06635 0.19666 A3 0.00493 -0.11480 0.05969 0.23568 A4 -0.00262 0.01384 -0.00840 -0.00780 0.15644 A5 -0.00385 0.00836 0.00152 -0.00967 -0.01138 A6 0.00647 -0.02220 0.00688 0.01747 0.01494 A7 0.03365 0.13312 -0.06790 -0.06651 -0.02321 D1 -0.00017 0.00020 0.00004 -0.00029 0.00008 D2 -0.00024 0.00020 0.00000 -0.00028 0.00020 D3 0.00005 -0.00014 -0.00003 0.00018 -0.00001 D4 -0.00002 -0.00013 -0.00006 0.00020 0.00010 D5 0.00002 -0.00029 0.00003 0.00027 0.00012 D6 -0.00022 0.00048 -0.00015 -0.00040 0.00017 A5 A6 A7 D1 D2 A5 0.16246 A6 0.00892 0.13613 A7 0.03107 -0.00786 0.30348 D1 -0.00002 -0.00006 -0.00022 0.03531 D2 -0.00009 -0.00010 -0.00021 0.00766 0.04203 D3 -0.00000 0.00001 0.00006 -0.00365 -0.00150 D4 -0.00006 -0.00003 0.00007 -0.00337 0.00494 D5 -0.00016 0.00004 -0.00002 -0.00319 0.00434 D6 0.00004 -0.00020 0.00006 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11250 Eigenvalues --- 0.13035 0.16588 0.21271 0.33802 0.35647 Eigenvalues --- 0.46574 0.50335 0.64295 0.912701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.56511627D-07 EMin= 2.79648736D-02 Quartic linear search produced a step of 0.11175. Iteration 1 RMS(Cart)= 0.00302437 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 3 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 2.52234 0.00011 0.00032 -0.00027 0.00005 2.52239 R2 2.32932 -0.00006 -0.00034 0.00039 0.00005 2.32937 R3 2.08837 0.00003 0.00011 0.00002 0.00013 2.08850 R4 1.90856 -0.00001 0.00002 0.00001 0.00003 1.90859 R5 1.95500 0.00004 -0.00013 0.00084 0.00071 1.95571 R6 5.72209 -0.01288 0.00000 0.00000 0.00000 5.72209 A1 2.19244 -0.00026 0.00034 -0.00006 0.00029 2.19273 A2 1.99955 0.00015 -0.00067 0.00056 -0.00011 1.99944 A3 2.09120 0.00011 0.00033 -0.00051 -0.00018 2.09101 A4 2.11594 0.00003 -0.00034 0.00002 -0.00032 2.11561 A5 2.04947 0.00001 0.00115 -0.00070 0.00045 2.04992 A6 2.11778 -0.00003 -0.00081 0.00068 -0.00013 2.11765 A7 1.56067 -0.00087 -0.00248 -0.00076 -0.00324 1.55743 D1 3.14150 0.00000 -0.00001 0.00007 0.00006 3.14157 D2 -0.00004 0.00000 -0.00000 0.00003 0.00002 -0.00002 D3 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D4 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D5 0.00011 -0.00000 0.00001 -0.00009 -0.00008 0.00003 D6 -3.14155 -0.00000 0.00001 -0.00002 -0.00002 -3.14156 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.009482 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-1.405294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156905 0.000001 -0.158558 2 7 0 -0.073318 -0.000003 1.156231 3 1 0 0.687215 -0.000006 1.820802 4 1 0 -1.060231 -0.000012 1.467777 5 8 0 -0.706051 -0.000023 -1.038744 6 8 0 -2.839706 0.000015 1.109814 7 1 0 1.226271 0.000028 -0.437655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.334794 0.000000 3 H 2.049169 1.009983 0.000000 4 H 2.031351 1.034919 1.782749 0.000000 5 O 1.232647 2.284352 3.180910 2.531420 0.000000 6 O 3.253990 2.766778 3.597872 1.815123 3.028000 7 H 1.105187 2.056551 2.321897 2.976367 2.023654 6 7 6 O 0.000000 7 H 4.350498 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): 11.6156963 4.8796703 3.4361630 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.2443772227 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001387 0.000017 -0.000933 Rot= 1.000000 -0.000008 -0.000337 -0.000004 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.871611583 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0092 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 -0.000050885 -0.000000477 0.000170743 2 7 0.000078805 -0.000000024 -0.000109697 3 1 -0.000008125 0.000000496 0.000018636 4 1 -0.000008791 -0.000000098 0.000034335 5 8 -0.008995454 0.000000878 0.008963564 6 8 0.008990735 -0.000000381 -0.009061627 7 1 -0.000006284 -0.000000394 -0.000015954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009061627 RMS 0.003929510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012765117 RMS 0.002928811 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-06 DEPred=-1.41D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-03 DXNew= 3.2273D-01 1.0166D-02 Trust test= 9.62D-01 RLast= 3.39D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64307 R2 -0.00853 0.80477 R3 0.00227 0.00846 0.35249 R4 -0.00370 0.00955 -0.00097 0.46651 R5 0.03613 0.03099 0.00064 -0.00193 0.38246 R6 0.00774 0.02532 -0.00454 -0.00091 -0.00459 A1 -0.02460 0.16151 -0.01341 0.00888 0.04297 A2 0.01451 -0.08519 0.00697 -0.00715 -0.02707 A3 0.01882 -0.08332 0.00118 -0.00854 -0.02339 A4 0.01852 0.00282 0.00100 0.00051 0.00481 A5 -0.00195 0.01057 -0.00141 -0.00393 0.02375 A6 -0.01657 -0.01340 0.00041 0.00342 -0.02857 A7 -0.04007 0.08258 0.00300 0.01115 0.08821 D1 -0.00063 0.00056 -0.00006 0.00002 -0.00014 D2 -0.00059 0.00065 -0.00003 0.00005 -0.00020 D3 0.00036 -0.00030 0.00004 0.00000 0.00003 D4 0.00040 -0.00021 0.00007 0.00003 -0.00003 D5 0.00031 -0.00007 0.00008 0.00006 0.00004 D6 -0.00041 0.00047 -0.00002 0.00002 -0.00025 R6 A1 A2 A3 A4 R6 0.42108 A1 -0.00437 0.38110 A2 0.00330 -0.07593 0.20022 A3 0.00198 -0.12967 0.06592 0.24450 A4 -0.00220 0.01413 -0.00871 -0.00775 0.15630 A5 -0.00316 0.01023 0.00059 -0.01060 -0.01150 A6 0.00535 -0.02436 0.00812 0.01835 0.01520 A7 0.03366 0.17033 -0.07985 -0.09295 -0.02063 D1 -0.00013 0.00021 0.00002 -0.00028 0.00007 D2 -0.00022 0.00023 -0.00001 -0.00028 0.00019 D3 0.00006 -0.00008 -0.00005 0.00015 -0.00001 D4 -0.00003 -0.00007 -0.00008 0.00015 0.00011 D5 -0.00002 -0.00023 0.00003 0.00021 0.00014 D6 -0.00026 0.00038 -0.00010 -0.00035 0.00018 A5 A6 A7 D1 D2 A5 0.16242 A6 0.00908 0.13572 A7 0.03622 -0.01559 0.32834 D1 -0.00004 -0.00003 0.00003 0.03531 D2 -0.00009 -0.00009 -0.00008 0.00766 0.04203 D3 0.00001 0.00001 0.00011 -0.00365 -0.00150 D4 -0.00005 -0.00006 0.00001 -0.00336 0.00494 D5 -0.00014 0.00001 -0.00016 -0.00319 0.00434 D6 0.00004 -0.00021 -0.00023 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11314 Eigenvalues --- 0.12841 0.16167 0.20210 0.34165 0.35736 Eigenvalues --- 0.46594 0.52600 0.65333 0.966171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17380100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06014 -0.06014 Iteration 1 RMS(Cart)= 0.00016354 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.52239 -0.00007 0.00000 -0.00011 -0.00010 2.52229 R2 2.32937 0.00007 0.00000 0.00002 0.00002 2.32939 R3 2.08850 -0.00000 0.00001 0.00000 0.00001 2.08851 R4 1.90859 0.00001 0.00000 0.00001 0.00001 1.90860 R5 1.95571 0.00002 0.00004 -0.00002 0.00002 1.95573 R6 5.72209 -0.01277 0.00000 0.00000 -0.00000 5.72209 A1 2.19273 0.00011 0.00002 0.00023 0.00025 2.19298 A2 1.99944 -0.00004 -0.00001 -0.00007 -0.00008 1.99936 A3 2.09101 -0.00007 -0.00001 -0.00016 -0.00017 2.09085 A4 2.11561 0.00001 -0.00002 0.00004 0.00002 2.11564 A5 2.04992 0.00003 0.00003 0.00015 0.00018 2.05010 A6 2.11765 -0.00003 -0.00001 -0.00019 -0.00020 2.11745 A7 1.55743 0.00003 -0.00019 0.00005 -0.00014 1.55729 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00001 D4 3.14157 -0.00000 -0.00000 0.00001 0.00001 3.14158 D5 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 D6 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.919166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2326 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1052 -DE/DX = 0.0 ! ! R4 R(2,3) 1.01 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0349 -DE/DX = 0.0 ! ! R6 R(5,6) 3.028 -DE/DX = -0.0128 ! ! A1 A(2,1,5) 125.6343 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 114.5594 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.8062 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.2157 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.4517 -DE/DX = 0.0 ! ! A6 A(3,2,4) 121.3326 -DE/DX = 0.0 ! ! A7 A(1,5,6) 89.2343 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9984 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0016 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 179.999 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0017 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) -179.9983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03759046 RMS(Int)= 0.00006460 Iteration 2 RMS(Cart)= 0.00024317 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172351 0.000002 -0.164572 2 7 0 -0.067663 -0.000001 1.148410 3 1 0 0.687881 -0.000003 1.818656 4 1 0 -1.056828 -0.000003 1.452766 5 8 0 -0.683807 -0.000011 -1.051389 6 8 0 -2.904643 0.000002 1.151398 7 1 0 1.243794 0.000013 -0.435603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.334739 0.000000 3 H 2.049137 1.009988 0.000000 4 H 2.031419 1.034930 1.782662 0.000000 5 O 1.232660 2.284458 3.180988 2.531785 0.000000 6 O 3.346591 2.836981 3.653965 1.872229 3.128000 7 H 1.105191 2.056457 2.321792 2.976373 2.023570 6 7 6 O 0.000000 7 H 4.441632 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): 11.6591744 4.5920492 3.2944906 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.2962990412 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= 66 RedAO= T EigKep= 5.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011718 0.000009 0.005792 Rot= 1.000000 -0.000003 -0.000508 -0.000001 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.869274649 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0092 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 -0.000916253 -0.000000573 -0.003146443 2 7 -0.003304861 0.000000156 0.001457369 3 1 -0.000409493 0.000000278 0.000122853 4 1 0.001834316 -0.000000185 0.000175385 5 8 -0.006707563 0.000000520 0.008692049 6 8 0.009271677 -0.000000100 -0.007633053 7 1 0.000232177 -0.000000096 0.000331841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271677 RMS 0.003730815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011958335 RMS 0.003320668 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64307 R2 -0.00853 0.80477 R3 0.00227 0.00846 0.35249 R4 -0.00370 0.00955 -0.00097 0.46651 R5 0.03613 0.03099 0.00064 -0.00193 0.38246 R6 0.00774 0.02532 -0.00454 -0.00091 -0.00459 A1 -0.02460 0.16151 -0.01341 0.00888 0.04297 A2 0.01451 -0.08519 0.00697 -0.00715 -0.02707 A3 0.01882 -0.08332 0.00118 -0.00854 -0.02339 A4 0.01852 0.00282 0.00100 0.00051 0.00481 A5 -0.00195 0.01057 -0.00141 -0.00393 0.02375 A6 -0.01657 -0.01340 0.00041 0.00342 -0.02857 A7 -0.04007 0.08258 0.00300 0.01115 0.08821 D1 -0.00063 0.00056 -0.00006 0.00002 -0.00014 D2 -0.00059 0.00065 -0.00003 0.00005 -0.00020 D3 0.00036 -0.00030 0.00004 0.00000 0.00003 D4 0.00040 -0.00021 0.00007 0.00003 -0.00003 D5 0.00031 -0.00007 0.00008 0.00006 0.00004 D6 -0.00041 0.00047 -0.00002 0.00002 -0.00025 R6 A1 A2 A3 A4 R6 0.42108 A1 -0.00437 0.38110 A2 0.00330 -0.07593 0.20022 A3 0.00198 -0.12967 0.06592 0.24450 A4 -0.00220 0.01413 -0.00871 -0.00775 0.15630 A5 -0.00316 0.01023 0.00059 -0.01060 -0.01150 A6 0.00535 -0.02436 0.00812 0.01835 0.01520 A7 0.03366 0.17033 -0.07985 -0.09295 -0.02063 D1 -0.00013 0.00021 0.00002 -0.00028 0.00007 D2 -0.00022 0.00023 -0.00001 -0.00028 0.00019 D3 0.00006 -0.00008 -0.00005 0.00015 -0.00001 D4 -0.00003 -0.00007 -0.00008 0.00015 0.00011 D5 -0.00002 -0.00023 0.00003 0.00021 0.00014 D6 -0.00026 0.00038 -0.00010 -0.00035 0.00018 A5 A6 A7 D1 D2 A5 0.16242 A6 0.00908 0.13572 A7 0.03622 -0.01559 0.32834 D1 -0.00004 -0.00003 0.00003 0.03531 D2 -0.00009 -0.00009 -0.00008 0.00766 0.04203 D3 0.00001 0.00001 0.00011 -0.00365 -0.00150 D4 -0.00005 -0.00006 0.00001 -0.00336 0.00494 D5 -0.00014 0.00001 -0.00016 -0.00319 0.00434 D6 0.00004 -0.00021 -0.00023 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11314 Eigenvalues --- 0.12841 0.16167 0.20210 0.34165 0.35736 Eigenvalues --- 0.46594 0.52600 0.65333 0.966171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66145973D-04 EMin= 2.79644972D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02094491 RMS(Int)= 0.00012017 Iteration 2 RMS(Cart)= 0.00012039 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.52229 0.00207 0.00000 0.00191 0.00191 2.52420 R2 2.32939 -0.00254 0.00000 -0.00222 -0.00222 2.32717 R3 2.08851 0.00014 0.00000 0.00097 0.00097 2.08948 R4 1.90860 -0.00022 0.00000 0.00014 0.00014 1.90874 R5 1.95573 -0.00170 0.00000 -0.00090 -0.00090 1.95483 R6 5.91106 -0.01196 0.00000 0.00000 0.00000 5.91106 A1 2.19298 -0.00239 0.00000 0.00420 0.00420 2.19718 A2 1.99936 0.00080 0.00000 -0.00528 -0.00528 1.99409 A3 2.09085 0.00159 0.00000 0.00107 0.00107 2.09192 A4 2.11564 0.00000 0.00000 -0.00244 -0.00244 2.11319 A5 2.05010 0.00069 0.00000 0.00990 0.00990 2.06000 A6 2.11745 -0.00069 0.00000 -0.00746 -0.00746 2.10999 A7 1.55729 -0.00656 0.00000 -0.02370 -0.02370 1.53359 D1 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14153 D2 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D3 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00009 D4 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D5 0.00001 -0.00000 0.00000 -0.00011 -0.00011 -0.00009 D6 -3.14158 -0.00000 0.00000 -0.00012 -0.00012 3.14148 Item Value Threshold Converged? Maximum Force 0.006558 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.066719 0.001800 NO RMS Displacement 0.021011 0.001200 NO Predicted change in Energy=-8.313771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168873 0.000006 -0.168593 2 7 0 -0.080234 0.000012 1.143723 3 1 0 0.672448 0.000011 1.817295 4 1 0 -1.067988 0.000068 1.451020 5 8 0 -0.676682 0.000073 -1.063909 6 8 0 -2.869337 -0.000082 1.166931 7 1 0 1.244005 -0.000087 -0.426799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335750 0.000000 3 H 2.048740 1.010063 0.000000 4 H 2.037884 1.034451 1.778559 0.000000 5 O 1.231485 2.286786 3.181428 2.545189 0.000000 6 O 3.318787 2.789199 3.601001 1.823613 3.128000 7 H 1.105703 2.054301 2.315737 2.978509 2.023598 6 7 6 O 0.000000 7 H 4.411299 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): 11.7386435 4.6528341 3.3320950 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.6059773894 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= 66 RedAO= T EigKep= 5.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.009258 0.000056 -0.008703 Rot= 0.999998 -0.000016 -0.002206 -0.000010 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.869367458 A.U. after 19 cycles NFock= 19 Conv=0.15D-08 -V/T= 2.0091 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 0.000068075 -0.000001173 -0.000557369 2 7 -0.000385526 0.000001428 0.000307537 3 1 0.000009470 -0.000001106 -0.000049155 4 1 0.000033008 -0.000000761 -0.000025105 5 8 -0.007649327 -0.000001480 0.008099637 6 8 0.007888649 0.000001413 -0.007831496 7 1 0.000035651 0.000001680 0.000055951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008099637 RMS 0.003438207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011115529 RMS 0.002562986 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.28D-05 DEPred=-8.31D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 3.2273D-01 8.3705D-02 Trust test= 1.12D+00 RLast= 2.79D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63851 R2 -0.00295 0.79794 R3 0.00194 0.00887 0.35246 R4 -0.00328 0.00903 -0.00094 0.46648 R5 0.03746 0.02938 0.00075 -0.00200 0.38364 R6 0.00937 0.02333 -0.00442 -0.00106 -0.00479 A1 -0.01740 0.15268 -0.01289 0.00817 0.03960 A2 0.01182 -0.08189 0.00678 -0.00688 -0.02569 A3 0.01417 -0.07761 0.00084 -0.00808 -0.02129 A4 0.01905 0.00217 0.00103 0.00046 0.00431 A5 -0.00238 0.01109 -0.00144 -0.00391 0.02318 A6 -0.01666 -0.01327 0.00041 0.00346 -0.02750 A7 -0.02719 0.06682 0.00395 0.00998 0.08547 D1 -0.00061 0.00053 -0.00006 0.00001 -0.00016 D2 -0.00058 0.00064 -0.00003 0.00005 -0.00021 D3 0.00035 -0.00030 0.00004 0.00000 0.00003 D4 0.00038 -0.00019 0.00007 0.00004 -0.00001 D5 0.00031 -0.00006 0.00008 0.00006 0.00005 D6 -0.00047 0.00054 -0.00003 0.00003 -0.00020 R6 A1 A2 A3 A4 R6 0.42055 A1 -0.00717 0.37073 A2 0.00437 -0.07216 0.19886 A3 0.00378 -0.12290 0.06346 0.24008 A4 -0.00245 0.01357 -0.00853 -0.00737 0.15632 A5 -0.00313 0.01147 0.00007 -0.01137 -0.01130 A6 0.00558 -0.02505 0.00846 0.01875 0.01498 A7 0.02924 0.14915 -0.07187 -0.07930 -0.02234 D1 -0.00014 0.00018 0.00003 -0.00026 0.00007 D2 -0.00022 0.00022 -0.00001 -0.00027 0.00019 D3 0.00006 -0.00008 -0.00005 0.00015 -0.00001 D4 -0.00002 -0.00004 -0.00008 0.00013 0.00011 D5 -0.00002 -0.00023 0.00003 0.00021 0.00014 D6 -0.00023 0.00045 -0.00012 -0.00040 0.00017 A5 A6 A7 D1 D2 A5 0.16270 A6 0.00860 0.13642 A7 0.03697 -0.01464 0.29261 D1 -0.00003 -0.00003 -0.00005 0.03531 D2 -0.00009 -0.00009 -0.00009 0.00766 0.04203 D3 0.00001 0.00001 0.00012 -0.00365 -0.00150 D4 -0.00006 -0.00005 0.00008 -0.00336 0.00494 D5 -0.00015 0.00001 -0.00015 -0.00319 0.00434 D6 0.00002 -0.00019 -0.00004 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04324 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11314 Eigenvalues --- 0.12550 0.16077 0.19996 0.34191 0.35800 Eigenvalues --- 0.46583 0.51194 0.64757 0.929981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.51419112D-07 EMin= 2.79647077D-02 Quartic linear search produced a step of 0.11331. Iteration 1 RMS(Cart)= 0.00290367 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 3 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 2.52420 0.00029 0.00022 0.00011 0.00033 2.52453 R2 2.32717 -0.00036 -0.00025 0.00005 -0.00021 2.32696 R3 2.08948 0.00002 0.00011 -0.00001 0.00010 2.08957 R4 1.90874 -0.00003 0.00002 0.00000 0.00002 1.90876 R5 1.95483 -0.00004 -0.00010 0.00060 0.00050 1.95533 R6 5.91106 -0.01112 0.00000 0.00000 0.00000 5.91106 A1 2.19718 -0.00050 0.00048 -0.00060 -0.00012 2.19706 A2 1.99409 0.00019 -0.00060 0.00033 -0.00027 1.99382 A3 2.09192 0.00032 0.00012 0.00026 0.00039 2.09231 A4 2.11319 -0.00004 -0.00028 -0.00040 -0.00067 2.11252 A5 2.06000 0.00001 0.00112 -0.00057 0.00055 2.06055 A6 2.10999 0.00004 -0.00085 0.00097 0.00012 2.11011 A7 1.53359 -0.00080 -0.00269 -0.00006 -0.00275 1.53084 D1 -3.14153 -0.00000 0.00001 -0.00003 -0.00002 -3.14155 D2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D3 0.00009 -0.00000 0.00001 -0.00005 -0.00004 0.00004 D4 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D5 -0.00009 0.00000 -0.00001 0.00006 0.00005 -0.00004 D6 3.14148 0.00000 -0.00001 0.00008 0.00007 3.14155 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.008897 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-1.298176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168748 0.000001 -0.169050 2 7 0 -0.081899 0.000005 1.143150 3 1 0 0.670470 0.000012 1.817087 4 1 0 -1.070088 0.000018 1.449933 5 8 0 -0.675811 0.000034 -1.065156 6 8 0 -2.864628 -0.000033 1.169449 7 1 0 1.244294 -0.000037 -0.425746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335924 0.000000 3 H 2.048527 1.010074 0.000000 4 H 2.038582 1.034713 1.778860 0.000000 5 O 1.231376 2.286777 3.181163 2.545806 0.000000 6 O 3.315562 2.782854 3.593933 1.816328 3.128000 7 H 1.105754 2.054318 2.315075 2.979015 2.023770 6 7 6 O 0.000000 7 H 4.407708 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): 11.7541742 4.6600244 3.3370340 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.6478144574 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= 66 RedAO= T EigKep= 5.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001266 -0.000028 -0.000860 Rot= 1.000000 0.000008 -0.000328 0.000006 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.869368718 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0091 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 0.000008849 0.000000607 -0.000178311 2 7 -0.000057826 0.000000133 0.000046560 3 1 0.000005513 -0.000000735 -0.000006147 4 1 0.000014346 0.000000091 0.000014397 5 8 -0.007675632 -0.000001230 0.007965056 6 8 0.007698628 0.000000555 -0.007867365 7 1 0.000006121 0.000000580 0.000025811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007965056 RMS 0.003405600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011007960 RMS 0.002525578 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-06 DEPred=-1.30D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-03 DXNew= 3.2273D-01 8.9850D-03 Trust test= 9.71D-01 RLast= 3.00D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62528 R2 0.01426 0.77567 R3 0.00144 0.00957 0.35247 R4 -0.00255 0.00801 -0.00094 0.46646 R5 0.03976 0.02634 0.00082 -0.00211 0.38319 R6 0.00954 0.02262 -0.00462 -0.00084 -0.00468 A1 -0.00100 0.13060 -0.01260 0.00760 0.03703 A2 0.00729 -0.07550 0.00683 -0.00686 -0.02508 A3 0.00168 -0.06116 0.00046 -0.00748 -0.01921 A4 0.02178 -0.00126 0.00119 0.00024 0.00381 A5 -0.00428 0.01337 -0.00160 -0.00372 0.02359 A6 -0.01750 -0.01212 0.00041 0.00347 -0.02741 A7 -0.01109 0.04334 0.00344 0.01024 0.08341 D1 -0.00052 0.00042 -0.00005 0.00001 -0.00018 D2 -0.00059 0.00065 -0.00003 0.00005 -0.00021 D3 0.00044 -0.00040 0.00004 -0.00001 0.00002 D4 0.00037 -0.00017 0.00007 0.00004 -0.00001 D5 0.00012 0.00018 0.00007 0.00007 0.00008 D6 -0.00060 0.00070 -0.00003 0.00003 -0.00018 R6 A1 A2 A3 A4 R6 0.42236 A1 -0.00461 0.35459 A2 0.00260 -0.06932 0.19915 A3 0.00319 -0.10855 0.05992 0.22860 A4 -0.00296 0.00944 -0.00710 -0.00459 0.15587 A5 -0.00238 0.01491 -0.00130 -0.01345 -0.01110 A6 0.00533 -0.02435 0.00840 0.01804 0.01523 A7 0.03845 0.14364 -0.07590 -0.06802 -0.02816 D1 -0.00016 0.00004 0.00008 -0.00017 0.00006 D2 -0.00023 0.00020 0.00000 -0.00027 0.00019 D3 0.00004 -0.00021 -0.00000 0.00023 -0.00003 D4 -0.00003 -0.00004 -0.00008 0.00013 0.00011 D5 0.00002 0.00007 -0.00007 0.00001 0.00017 D6 -0.00022 0.00061 -0.00017 -0.00052 0.00020 A5 A6 A7 D1 D2 A5 0.16270 A6 0.00840 0.13637 A7 0.04307 -0.01491 0.32212 D1 -0.00003 -0.00003 -0.00029 0.03531 D2 -0.00010 -0.00009 -0.00016 0.00766 0.04203 D3 0.00001 0.00001 -0.00007 -0.00365 -0.00150 D4 -0.00006 -0.00005 0.00006 -0.00336 0.00494 D5 -0.00016 -0.00001 0.00028 -0.00319 0.00434 D6 0.00001 -0.00020 0.00016 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11395 Eigenvalues --- 0.12467 0.16383 0.21349 0.34239 0.35773 Eigenvalues --- 0.46581 0.52890 0.63252 0.877061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62302369D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98471 0.01529 Iteration 1 RMS(Cart)= 0.00014987 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 2.52453 0.00006 -0.00001 0.00012 0.00011 2.52464 R2 2.32696 -0.00009 0.00000 -0.00011 -0.00011 2.32686 R3 2.08957 0.00000 -0.00000 0.00000 0.00000 2.08957 R4 1.90876 -0.00000 -0.00000 0.00000 0.00000 1.90877 R5 1.95533 -0.00001 -0.00001 -0.00006 -0.00007 1.95526 R6 5.91106 -0.01101 0.00000 0.00000 0.00000 5.91106 A1 2.19706 -0.00003 0.00000 -0.00008 -0.00008 2.19698 A2 1.99382 -0.00001 0.00000 -0.00015 -0.00014 1.99368 A3 2.09231 0.00004 -0.00001 0.00023 0.00023 2.09253 A4 2.11252 -0.00002 0.00001 -0.00011 -0.00010 2.11242 A5 2.06055 0.00003 -0.00001 0.00018 0.00017 2.06072 A6 2.11011 -0.00001 -0.00000 -0.00007 -0.00008 2.11004 A7 1.53084 0.00004 0.00004 0.00012 0.00016 1.53100 D1 -3.14155 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D2 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D3 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00002 D4 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 -0.00004 0.00000 -0.00000 0.00003 0.00003 -0.00002 D6 3.14155 0.00000 -0.00000 0.00003 0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.234440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2314 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1058 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0101 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0347 -DE/DX = 0.0 ! ! R6 R(5,6) 3.128 -DE/DX = -0.011 ! ! A1 A(2,1,5) 125.8823 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.2374 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.8803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0385 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.0609 -DE/DX = 0.0 ! ! A6 A(3,2,4) 120.9006 -DE/DX = 0.0 ! ! A7 A(1,5,6) 87.7107 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9976 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0025 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -179.9987 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0025 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 179.9975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03765981 RMS(Int)= 0.00006153 Iteration 2 RMS(Cart)= 0.00023698 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184197 0.000001 -0.175231 2 7 0 -0.076134 0.000002 1.135142 3 1 0 0.671310 0.000007 1.814539 4 1 0 -1.066472 0.000003 1.434786 5 8 0 -0.653763 0.000015 -1.077434 6 8 0 -2.929695 -0.000014 1.211697 7 1 0 1.261644 -0.000014 -0.423832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335983 0.000000 3 H 2.048528 1.010076 0.000000 4 H 2.038708 1.034677 1.778792 0.000000 5 O 1.231319 2.286733 3.181089 2.545894 0.000000 6 O 3.408796 2.854588 3.651118 1.876531 3.228000 7 H 1.105755 2.054276 2.314908 2.979025 2.023853 6 7 6 O 0.000000 7 H 4.499142 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): 11.8040813 4.3894089 3.1996153 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 103.7229645421 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= 66 RedAO= T EigKep= 5.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011730 -0.000012 0.006331 Rot= 1.000000 0.000004 -0.000437 0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.867349457 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0091 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 -0.000585530 0.000000441 -0.003012774 2 7 -0.003406894 -0.000000092 0.001592805 3 1 -0.000381164 -0.000000381 0.000062271 4 1 0.001907530 0.000000218 -0.000026901 5 8 -0.005767567 -0.000000614 0.007680543 6 8 0.008036735 0.000000180 -0.006612324 7 1 0.000196891 0.000000248 0.000316379 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036735 RMS 0.003295441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010355865 RMS 0.002993250 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62528 R2 0.01426 0.77567 R3 0.00144 0.00957 0.35247 R4 -0.00255 0.00801 -0.00094 0.46646 R5 0.03976 0.02634 0.00082 -0.00211 0.38319 R6 0.00954 0.02262 -0.00462 -0.00084 -0.00468 A1 -0.00100 0.13060 -0.01260 0.00760 0.03703 A2 0.00729 -0.07550 0.00683 -0.00686 -0.02508 A3 0.00168 -0.06116 0.00046 -0.00748 -0.01921 A4 0.02178 -0.00126 0.00119 0.00024 0.00381 A5 -0.00428 0.01337 -0.00160 -0.00372 0.02359 A6 -0.01750 -0.01212 0.00041 0.00347 -0.02741 A7 -0.01109 0.04334 0.00344 0.01024 0.08341 D1 -0.00052 0.00042 -0.00005 0.00001 -0.00018 D2 -0.00059 0.00065 -0.00003 0.00005 -0.00021 D3 0.00044 -0.00040 0.00004 -0.00001 0.00002 D4 0.00037 -0.00017 0.00007 0.00004 -0.00001 D5 0.00012 0.00018 0.00007 0.00007 0.00008 D6 -0.00060 0.00070 -0.00003 0.00003 -0.00018 R6 A1 A2 A3 A4 R6 0.42236 A1 -0.00461 0.35459 A2 0.00260 -0.06932 0.19915 A3 0.00319 -0.10855 0.05992 0.22860 A4 -0.00296 0.00944 -0.00710 -0.00459 0.15587 A5 -0.00238 0.01491 -0.00130 -0.01345 -0.01110 A6 0.00533 -0.02435 0.00840 0.01804 0.01523 A7 0.03845 0.14364 -0.07590 -0.06802 -0.02816 D1 -0.00016 0.00004 0.00008 -0.00017 0.00006 D2 -0.00023 0.00020 0.00000 -0.00027 0.00019 D3 0.00004 -0.00021 -0.00000 0.00023 -0.00003 D4 -0.00003 -0.00004 -0.00008 0.00013 0.00011 D5 0.00002 0.00007 -0.00007 0.00001 0.00017 D6 -0.00022 0.00061 -0.00017 -0.00052 0.00020 A5 A6 A7 D1 D2 A5 0.16270 A6 0.00840 0.13637 A7 0.04307 -0.01491 0.32212 D1 -0.00003 -0.00003 -0.00029 0.03531 D2 -0.00010 -0.00009 -0.00016 0.00766 0.04203 D3 0.00001 0.00001 -0.00007 -0.00365 -0.00150 D4 -0.00006 -0.00005 0.00006 -0.00336 0.00494 D5 -0.00016 -0.00001 0.00028 -0.00319 0.00434 D6 0.00001 -0.00020 0.00016 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11395 Eigenvalues --- 0.12467 0.16383 0.21349 0.34239 0.35773 Eigenvalues --- 0.46581 0.52890 0.63252 0.877061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58085854D-04 EMin= 2.79638393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02136146 RMS(Int)= 0.00011758 Iteration 2 RMS(Cart)= 0.00011864 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.52464 0.00196 0.00000 0.00295 0.00295 2.52759 R2 2.32686 -0.00233 0.00000 -0.00269 -0.00269 2.32417 R3 2.08957 0.00012 0.00000 0.00086 0.00086 2.09044 R4 1.90877 -0.00024 0.00000 0.00009 0.00009 1.90886 R5 1.95526 -0.00183 0.00000 -0.00150 -0.00150 1.95376 R6 6.10004 -0.01036 0.00000 0.00000 -0.00000 6.10004 A1 2.19698 -0.00252 0.00000 0.00222 0.00222 2.19920 A2 1.99368 0.00089 0.00000 -0.00529 -0.00529 1.98839 A3 2.09253 0.00163 0.00000 0.00307 0.00307 2.09560 A4 2.11242 0.00004 0.00000 -0.00312 -0.00312 2.10931 A5 2.06072 0.00049 0.00000 0.00956 0.00956 2.07028 A6 2.11004 -0.00054 0.00000 -0.00644 -0.00644 2.10360 A7 1.53100 -0.00632 0.00000 -0.02221 -0.02221 1.50879 D1 -3.14157 -0.00000 0.00000 -0.00014 -0.00014 3.14147 D2 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D3 0.00002 -0.00000 0.00000 -0.00015 -0.00015 -0.00013 D4 -3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14155 D5 -0.00002 0.00000 0.00000 0.00016 0.00016 0.00015 D6 3.14158 0.00000 0.00000 0.00018 0.00018 -3.14143 Item Value Threshold Converged? Maximum Force 0.006323 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.067228 0.001800 NO RMS Displacement 0.021426 0.001200 NO Predicted change in Energy=-7.909809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181508 -0.000001 -0.179633 2 7 0 -0.089224 -0.000016 1.130225 3 1 0 0.655133 -0.000021 1.813075 4 1 0 -1.078247 -0.000107 1.431477 5 8 0 -0.646504 -0.000112 -1.089051 6 8 0 -2.894120 0.000116 1.227889 7 1 0 1.262539 0.000142 -0.414315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337544 0.000000 3 H 2.048220 1.010124 0.000000 4 H 2.045155 1.033885 1.774887 0.000000 5 O 1.229896 2.288176 3.180659 2.557238 0.000000 6 O 3.382396 2.806595 3.597171 1.827250 3.228000 7 H 1.106212 2.052528 2.308724 2.980978 2.024776 6 7 6 O 0.000000 7 H 4.469301 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): 11.9171587 4.4408776 3.2352687 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.0306652571 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= 66 RedAO= T EigKep= 5.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.009318 -0.000081 -0.008560 Rot= 0.999997 0.000024 -0.002306 0.000014 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.867436277 A.U. after 20 cycles NFock= 20 Conv=0.72D-08 -V/T= 2.0091 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 -0.000109370 -0.000000287 0.000374149 2 7 0.000029427 -0.000001569 -0.000086117 3 1 -0.000030935 0.000002004 0.000015424 4 1 -0.000027508 0.000000774 0.000000501 5 8 -0.006584424 0.000002836 0.006533238 6 8 0.006732323 -0.000001803 -0.006774736 7 1 -0.000009513 -0.000001956 -0.000062459 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774736 RMS 0.002906686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009550966 RMS 0.002197335 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.68D-05 DEPred=-7.91D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 3.2273D-01 7.9224D-02 Trust test= 1.10D+00 RLast= 2.64D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62934 R2 0.00938 0.78156 R3 0.00158 0.00940 0.35247 R4 -0.00276 0.00828 -0.00094 0.46646 R5 0.03642 0.03038 0.00071 -0.00196 0.38591 R6 0.00999 0.02212 -0.00455 -0.00101 -0.00528 A1 -0.00384 0.13407 -0.01264 0.00761 0.03916 A2 0.00727 -0.07551 0.00678 -0.00675 -0.02489 A3 0.00470 -0.06480 0.00056 -0.00762 -0.02166 A4 0.02118 -0.00054 0.00115 0.00032 0.00437 A5 -0.00302 0.01185 -0.00155 -0.00380 0.02253 A6 -0.01815 -0.01132 0.00040 0.00348 -0.02691 A7 -0.01160 0.04417 0.00372 0.00952 0.08265 D1 -0.00054 0.00045 -0.00006 0.00001 -0.00016 D2 -0.00057 0.00064 -0.00003 0.00005 -0.00022 D3 0.00041 -0.00037 0.00004 -0.00000 0.00004 D4 0.00038 -0.00018 0.00007 0.00004 -0.00001 D5 0.00019 0.00009 0.00007 0.00007 0.00002 D6 -0.00057 0.00067 -0.00003 0.00003 -0.00020 R6 A1 A2 A3 A4 R6 0.42118 A1 -0.00613 0.35541 A2 0.00353 -0.06838 0.19842 A3 0.00370 -0.11050 0.05978 0.23082 A4 -0.00267 0.01021 -0.00737 -0.00509 0.15586 A5 -0.00236 0.01390 -0.00121 -0.01250 -0.01125 A6 0.00503 -0.02411 0.00858 0.01759 0.01539 A7 0.03201 0.13773 -0.07099 -0.06751 -0.02625 D1 -0.00016 0.00006 0.00008 -0.00018 0.00006 D2 -0.00024 0.00019 0.00001 -0.00026 0.00019 D3 0.00005 -0.00018 -0.00001 0.00021 -0.00003 D4 -0.00003 -0.00005 -0.00008 0.00013 0.00011 D5 -0.00000 -0.00002 -0.00005 0.00007 0.00017 D6 -0.00023 0.00058 -0.00016 -0.00049 0.00020 A5 A6 A7 D1 D2 A5 0.16308 A6 0.00817 0.13644 A7 0.04227 -0.01601 0.28891 D1 -0.00003 -0.00002 -0.00024 0.03531 D2 -0.00010 -0.00009 -0.00020 0.00766 0.04203 D3 0.00000 0.00002 0.00001 -0.00365 -0.00150 D4 -0.00006 -0.00005 0.00005 -0.00336 0.00494 D5 -0.00014 -0.00002 0.00008 -0.00319 0.00434 D6 0.00002 -0.00021 0.00009 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00083 0.00529 0.00495 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03033 0.05311 0.06486 0.11368 Eigenvalues --- 0.12206 0.16154 0.20534 0.34216 0.35793 Eigenvalues --- 0.46577 0.51495 0.63625 0.882841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.29573096D-07 EMin= 2.79642148D-02 Quartic linear search produced a step of 0.09227. Iteration 1 RMS(Cart)= 0.00275211 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 3 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 2.52759 -0.00006 0.00027 -0.00045 -0.00018 2.52741 R2 2.32417 0.00008 -0.00025 0.00033 0.00009 2.32425 R3 2.09044 0.00000 0.00008 -0.00001 0.00007 2.09051 R4 1.90886 -0.00001 0.00001 0.00001 0.00002 1.90888 R5 1.95376 0.00003 -0.00014 0.00075 0.00061 1.95437 R6 6.10004 -0.00955 -0.00000 0.00000 0.00000 6.10004 A1 2.19920 -0.00008 0.00020 0.00043 0.00064 2.19983 A2 1.98839 0.00011 -0.00049 0.00045 -0.00004 1.98834 A3 2.09560 -0.00002 0.00028 -0.00088 -0.00059 2.09501 A4 2.10931 0.00005 -0.00029 0.00007 -0.00022 2.10909 A5 2.07028 -0.00003 0.00088 -0.00052 0.00036 2.07064 A6 2.10360 -0.00002 -0.00059 0.00045 -0.00014 2.10345 A7 1.50879 -0.00069 -0.00205 -0.00103 -0.00308 1.50571 D1 3.14147 0.00000 -0.00001 0.00007 0.00005 3.14153 D2 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D3 -0.00013 0.00000 -0.00001 0.00008 0.00007 -0.00007 D4 3.14155 -0.00000 -0.00001 0.00002 0.00001 3.14157 D5 0.00015 -0.00000 0.00002 -0.00009 -0.00007 0.00007 D6 -3.14143 -0.00000 0.00002 -0.00011 -0.00009 -3.14152 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.008792 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-1.082626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181178 0.000002 -0.179781 2 7 0 -0.090675 -0.000007 1.129747 3 1 0 0.653242 -0.000014 1.813091 4 1 0 -1.080161 -0.000042 1.430587 5 8 0 -0.645491 -0.000055 -1.090480 6 8 0 -2.889467 0.000047 1.229985 7 1 0 1.262459 0.000068 -0.413482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337448 0.000000 3 H 2.048020 1.010135 0.000000 4 H 2.045547 1.034209 1.775105 0.000000 5 O 1.229941 2.288499 3.180792 2.558265 0.000000 6 O 3.378802 2.800587 3.590376 1.820392 3.228000 7 H 1.106248 2.052444 2.308414 2.981353 2.024500 6 7 6 O 0.000000 7 H 4.465364 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): 11.9314620 4.4475766 3.2398782 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.0699173512 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= 66 RedAO= T EigKep= 5.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001366 0.000038 -0.000852 Rot= 1.000000 -0.000011 -0.000287 -0.000008 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.867437429 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0091 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 -0.000072545 -0.000001187 0.000290999 2 7 0.000111881 -0.000000263 -0.000150420 3 1 -0.000012403 0.000001160 0.000023282 4 1 -0.000009903 -0.000000037 0.000037488 5 8 -0.006590288 0.000001876 0.006636086 6 8 0.006579159 -0.000000784 -0.006803773 7 1 -0.000005900 -0.000000765 -0.000033662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803773 RMS 0.002904632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009465209 RMS 0.002172269 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.08D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-03 DXNew= 3.2273D-01 9.8925D-03 Trust test= 1.06D+00 RLast= 3.30D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63111 R2 0.00729 0.78400 R3 0.00179 0.00914 0.35247 R4 -0.00376 0.00952 -0.00095 0.46658 R5 0.03602 0.03085 0.00068 -0.00176 0.38593 R6 0.00482 0.02859 -0.00447 -0.00084 -0.00425 A1 -0.01489 0.14768 -0.01286 0.00955 0.04151 A2 0.01459 -0.08460 0.00681 -0.00756 -0.02643 A3 0.00831 -0.06919 0.00077 -0.00879 -0.02247 A4 0.02318 -0.00305 0.00111 0.00030 0.00397 A5 -0.00539 0.01478 -0.00158 -0.00348 0.02307 A6 -0.01778 -0.01174 0.00047 0.00319 -0.02704 A7 -0.05031 0.09244 0.00394 0.01243 0.09055 D1 -0.00049 0.00038 -0.00006 0.00002 -0.00017 D2 -0.00060 0.00067 -0.00003 0.00005 -0.00021 D3 0.00045 -0.00043 0.00004 -0.00000 0.00004 D4 0.00034 -0.00013 0.00007 0.00004 -0.00000 D5 0.00006 0.00025 0.00008 0.00006 0.00004 D6 -0.00069 0.00083 -0.00003 0.00003 -0.00018 R6 A1 A2 A3 A4 R6 0.41919 A1 -0.00061 0.38238 A2 0.00279 -0.08172 0.20375 A3 -0.00145 -0.12455 0.06818 0.23648 A4 -0.00162 0.00854 -0.00743 -0.00319 0.15534 A5 -0.00179 0.01868 -0.00330 -0.01529 -0.01136 A6 0.00340 -0.02722 0.01073 0.01849 0.01602 A7 0.02729 0.19489 -0.08883 -0.10924 -0.02245 D1 -0.00007 0.00010 0.00001 -0.00015 0.00002 D2 -0.00022 0.00027 -0.00003 -0.00030 0.00019 D3 0.00009 -0.00019 -0.00003 0.00025 -0.00004 D4 -0.00005 -0.00002 -0.00007 0.00009 0.00012 D5 -0.00011 0.00002 0.00001 -0.00004 0.00022 D6 -0.00032 0.00064 -0.00013 -0.00060 0.00024 A5 A6 A7 D1 D2 A5 0.16384 A6 0.00752 0.13646 A7 0.05025 -0.02780 0.32379 D1 -0.00002 -0.00000 0.00024 0.03530 D2 -0.00008 -0.00010 -0.00001 0.00766 0.04203 D3 0.00001 0.00004 0.00020 -0.00365 -0.00150 D4 -0.00006 -0.00006 -0.00005 -0.00336 0.00494 D5 -0.00015 -0.00007 -0.00045 -0.00318 0.00434 D6 0.00001 -0.00025 -0.00033 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00082 0.00529 0.00495 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03032 0.05311 0.06485 0.11404 Eigenvalues --- 0.11573 0.15019 0.18924 0.34629 0.35930 Eigenvalues --- 0.46596 0.53778 0.64854 0.952941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42237143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20662 -0.20662 Iteration 1 RMS(Cart)= 0.00028184 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 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 2.52741 -0.00011 -0.00004 -0.00017 -0.00020 2.52721 R2 2.32425 0.00013 0.00002 0.00008 0.00010 2.32435 R3 2.09051 0.00000 0.00001 0.00001 0.00003 2.09053 R4 1.90888 0.00001 0.00000 0.00001 0.00001 1.90889 R5 1.95437 0.00002 0.00013 -0.00005 0.00008 1.95445 R6 6.10004 -0.00947 -0.00000 0.00000 -0.00000 6.10004 A1 2.19983 0.00015 0.00013 0.00029 0.00042 2.20025 A2 1.98834 -0.00004 -0.00001 -0.00002 -0.00003 1.98831 A3 2.09501 -0.00011 -0.00012 -0.00026 -0.00038 2.09462 A4 2.10909 0.00001 -0.00004 0.00009 0.00005 2.10914 A5 2.07064 0.00003 0.00007 0.00014 0.00021 2.07085 A6 2.10345 -0.00004 -0.00003 -0.00023 -0.00026 2.10319 A7 1.50571 0.00001 -0.00064 0.00014 -0.00050 1.50521 D1 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D2 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D3 -0.00007 0.00000 0.00001 0.00003 0.00004 -0.00002 D4 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D5 0.00007 -0.00000 -0.00002 -0.00003 -0.00005 0.00002 D6 -3.14152 -0.00000 -0.00002 -0.00003 -0.00005 -3.14157 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-7.632357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3374 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2299 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1062 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0101 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0342 -DE/DX = 0.0 ! ! R6 R(5,6) 3.228 -DE/DX = -0.0095 ! ! A1 A(2,1,5) 126.0412 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 113.9238 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.035 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.842 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.639 -DE/DX = 0.0 ! ! A6 A(3,2,4) 120.519 -DE/DX = 0.0 ! ! A7 A(1,5,6) 86.2709 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9962 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0016 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0038 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 179.9984 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0041 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) -179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03773149 RMS(Int)= 0.00005859 Iteration 2 RMS(Cart)= 0.00023070 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196355 0.000002 -0.185887 2 7 0 -0.084895 -0.000002 1.121544 3 1 0 0.654055 -0.000006 1.810265 4 1 0 -1.076500 -0.000007 1.415477 5 8 0 -0.623392 -0.000018 -1.102896 6 8 0 -2.953849 0.000008 1.272931 7 1 0 1.279311 0.000022 -0.411767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337340 0.000000 3 H 2.047954 1.010140 0.000000 4 H 2.045612 1.034252 1.775014 0.000000 5 O 1.229996 2.288692 3.180940 2.558810 0.000000 6 O 3.471590 2.872945 3.647697 1.882753 3.328000 7 H 1.106262 2.052340 2.308327 2.981387 2.024336 6 7 6 O 0.000000 7 H 4.556078 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): 11.9847625 4.1952576 3.1074848 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 103.1718030725 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= 66 RedAO= T EigKep= 5.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011441 0.000023 0.006682 Rot= 1.000000 -0.000007 -0.000386 -0.000004 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.865697501 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0091 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 -0.000328103 -0.000000788 -0.002529179 2 7 -0.003368772 0.000000162 0.001549448 3 1 -0.000361995 0.000000459 0.000027863 4 1 0.001936323 -0.000000260 -0.000192494 5 8 -0.004995824 0.000000785 0.006595702 6 8 0.006963806 -0.000000166 -0.005707877 7 1 0.000154565 -0.000000192 0.000256536 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963806 RMS 0.002876818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008951611 RMS 0.002697772 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63111 R2 0.00729 0.78400 R3 0.00179 0.00914 0.35247 R4 -0.00376 0.00952 -0.00095 0.46658 R5 0.03602 0.03085 0.00068 -0.00176 0.38593 R6 0.00482 0.02859 -0.00447 -0.00084 -0.00425 A1 -0.01489 0.14768 -0.01286 0.00955 0.04151 A2 0.01459 -0.08460 0.00681 -0.00756 -0.02643 A3 0.00831 -0.06919 0.00077 -0.00879 -0.02247 A4 0.02318 -0.00305 0.00111 0.00030 0.00397 A5 -0.00539 0.01478 -0.00158 -0.00348 0.02307 A6 -0.01778 -0.01174 0.00047 0.00319 -0.02704 A7 -0.05031 0.09244 0.00394 0.01243 0.09055 D1 -0.00049 0.00038 -0.00006 0.00002 -0.00017 D2 -0.00060 0.00067 -0.00003 0.00005 -0.00021 D3 0.00045 -0.00043 0.00004 -0.00000 0.00004 D4 0.00034 -0.00013 0.00007 0.00004 -0.00000 D5 0.00006 0.00025 0.00008 0.00006 0.00004 D6 -0.00069 0.00083 -0.00003 0.00003 -0.00018 R6 A1 A2 A3 A4 R6 0.41919 A1 -0.00061 0.38238 A2 0.00279 -0.08172 0.20375 A3 -0.00145 -0.12455 0.06818 0.23648 A4 -0.00162 0.00854 -0.00743 -0.00319 0.15534 A5 -0.00179 0.01868 -0.00330 -0.01529 -0.01136 A6 0.00340 -0.02722 0.01073 0.01849 0.01602 A7 0.02729 0.19489 -0.08883 -0.10924 -0.02245 D1 -0.00007 0.00010 0.00001 -0.00015 0.00002 D2 -0.00022 0.00027 -0.00003 -0.00030 0.00019 D3 0.00009 -0.00019 -0.00003 0.00025 -0.00004 D4 -0.00005 -0.00002 -0.00007 0.00009 0.00012 D5 -0.00011 0.00002 0.00001 -0.00004 0.00022 D6 -0.00032 0.00064 -0.00013 -0.00060 0.00024 A5 A6 A7 D1 D2 A5 0.16384 A6 0.00752 0.13646 A7 0.05025 -0.02780 0.32379 D1 -0.00002 -0.00000 0.00024 0.03530 D2 -0.00008 -0.00010 -0.00001 0.00766 0.04203 D3 0.00001 0.00004 0.00020 -0.00365 -0.00150 D4 -0.00006 -0.00006 -0.00005 -0.00336 0.00494 D5 -0.00015 -0.00007 -0.00045 -0.00318 0.00434 D6 0.00001 -0.00025 -0.00033 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00082 0.00529 0.00495 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03032 0.05311 0.06485 0.11404 Eigenvalues --- 0.11573 0.15019 0.18924 0.34629 0.35930 Eigenvalues --- 0.46596 0.53778 0.64854 0.952941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44436834D-04 EMin= 2.79608431D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02217173 RMS(Int)= 0.00011996 Iteration 2 RMS(Cart)= 0.00012241 RMS(Int)= 0.00000000 Iteration 3 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 2.52721 0.00173 0.00000 0.00104 0.00104 2.52825 R2 2.32435 -0.00197 0.00000 -0.00126 -0.00126 2.32310 R3 2.09053 0.00010 0.00000 0.00088 0.00088 2.09142 R4 1.90889 -0.00025 0.00000 0.00010 0.00010 1.90899 R5 1.95445 -0.00191 0.00000 -0.00107 -0.00107 1.95338 R6 6.28901 -0.00895 0.00000 0.00000 0.00000 6.28901 A1 2.20025 -0.00253 0.00000 0.00453 0.00453 2.20478 A2 1.98831 0.00097 0.00000 -0.00415 -0.00415 1.98416 A3 2.09462 0.00156 0.00000 -0.00038 -0.00038 2.09424 A4 2.10914 0.00010 0.00000 -0.00206 -0.00206 2.10708 A5 2.07085 0.00031 0.00000 0.00916 0.00916 2.08001 A6 2.10319 -0.00041 0.00000 -0.00710 -0.00710 2.09609 A7 1.50521 -0.00612 0.00000 -0.02427 -0.02427 1.48095 D1 3.14157 0.00000 0.00000 0.00022 0.00022 -3.14140 D2 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D3 -0.00002 0.00000 0.00000 0.00023 0.00023 0.00021 D4 3.14158 0.00000 0.00000 0.00007 0.00007 -3.14154 D5 0.00002 -0.00000 0.00000 -0.00026 -0.00026 -0.00023 D6 -3.14157 -0.00000 0.00000 -0.00026 -0.00026 3.14135 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.070815 0.001800 NO RMS Displacement 0.022242 0.001200 NO Predicted change in Energy=-7.227408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193115 -0.000002 -0.189152 2 7 0 -0.098101 0.000027 1.116662 3 1 0 0.637102 0.000039 1.809460 4 1 0 -1.088684 0.000179 1.412040 5 8 0 -0.615069 0.000176 -1.115485 6 8 0 -2.916375 -0.000198 1.288589 7 1 0 1.279097 -0.000222 -0.402447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.337892 0.000000 3 H 2.047333 1.010195 0.000000 4 H 2.051054 1.033684 1.770954 0.000000 5 O 1.229331 2.291230 3.181703 2.571516 0.000000 6 O 3.442767 2.823513 3.591449 1.831856 3.328000 7 H 1.106730 2.050455 2.303191 2.983077 2.023929 6 7 6 O 0.000000 7 H 4.523449 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): 12.1148850 4.2439506 3.1429482 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 103.4825446687 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= 66 RedAO= T EigKep= 5.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.010313 0.000119 -0.008805 Rot= 0.999997 -0.000037 -0.002301 -0.000021 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.865777827 A.U. after 26 cycles NFock= 26 Conv=0.46D-09 -V/T= 2.0091 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 0.000177217 0.000001766 -0.000969891 2 7 -0.000556393 0.000002025 0.000499722 3 1 0.000039449 -0.000003447 -0.000089626 4 1 0.000063907 -0.000000628 -0.000104286 5 8 -0.005503693 -0.000004815 0.006403409 6 8 0.005766644 0.000002435 -0.005845014 7 1 0.000012869 0.000002664 0.000105687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403409 RMS 0.002584569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008210561 RMS 0.001909919 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.03D-05 DEPred=-7.23D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 3.2273D-01 8.3253D-02 Trust test= 1.11D+00 RLast= 2.78D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62404 R2 0.01679 0.77170 R3 0.00170 0.00936 0.35249 R4 -0.00300 0.00842 -0.00095 0.46651 R5 0.04025 0.02407 0.00049 -0.00203 0.38614 R6 0.00613 0.02630 -0.00456 -0.00089 -0.00371 A1 -0.00343 0.13266 -0.01264 0.00825 0.03376 A2 0.01036 -0.07900 0.00674 -0.00709 -0.02371 A3 0.00077 -0.05941 0.00059 -0.00792 -0.01708 A4 0.02364 -0.00340 0.00117 0.00020 0.00301 A5 -0.00540 0.01518 -0.00150 -0.00355 0.02213 A6 -0.01824 -0.01178 0.00032 0.00334 -0.02515 A7 -0.03184 0.06564 0.00374 0.01078 0.08451 D1 -0.00044 0.00034 -0.00006 0.00001 -0.00023 D2 -0.00059 0.00067 -0.00003 0.00005 -0.00022 D3 0.00047 -0.00044 0.00004 -0.00000 0.00001 D4 0.00032 -0.00011 0.00007 0.00004 0.00002 D5 0.00002 0.00029 0.00007 0.00007 0.00011 D6 -0.00075 0.00088 -0.00003 0.00004 -0.00011 R6 A1 A2 A3 A4 R6 0.41958 A1 -0.00316 0.36411 A2 0.00366 -0.07492 0.20123 A3 0.00037 -0.11261 0.06372 0.22871 A4 -0.00203 0.00800 -0.00720 -0.00291 0.15548 A5 -0.00224 0.01901 -0.00337 -0.01561 -0.01112 A6 0.00427 -0.02701 0.01057 0.01852 0.01565 A7 0.02629 0.16334 -0.07745 -0.08794 -0.02491 D1 -0.00010 0.00004 0.00003 -0.00011 0.00003 D2 -0.00022 0.00026 -0.00003 -0.00029 0.00019 D3 0.00008 -0.00021 -0.00002 0.00026 -0.00004 D4 -0.00004 0.00001 -0.00008 0.00008 0.00012 D5 -0.00009 0.00008 -0.00002 -0.00007 0.00021 D6 -0.00029 0.00072 -0.00016 -0.00065 0.00023 A5 A6 A7 D1 D2 A5 0.16416 A6 0.00696 0.13739 A7 0.04855 -0.02365 0.28472 D1 -0.00001 -0.00002 0.00007 0.03530 D2 -0.00008 -0.00010 -0.00004 0.00766 0.04203 D3 0.00001 0.00003 0.00014 -0.00365 -0.00150 D4 -0.00006 -0.00006 0.00002 -0.00336 0.00494 D5 -0.00016 -0.00005 -0.00026 -0.00318 0.00434 D6 -0.00000 -0.00023 -0.00011 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00447 0.01200 0.04323 D6 -0.00082 0.00529 0.00495 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03032 0.05310 0.06485 0.11116 Eigenvalues --- 0.11770 0.15130 0.18993 0.34673 0.36054 Eigenvalues --- 0.46582 0.52428 0.63591 0.891181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42272220D-06 EMin= 2.79615625D-02 Quartic linear search produced a step of 0.10730. Iteration 1 RMS(Cart)= 0.00280104 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 3 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 2.52825 0.00040 0.00011 0.00046 0.00057 2.52882 R2 2.32310 -0.00059 -0.00013 -0.00034 -0.00048 2.32262 R3 2.09142 -0.00001 0.00009 -0.00010 -0.00000 2.09141 R4 1.90899 -0.00003 0.00001 0.00000 0.00001 1.90900 R5 1.95338 -0.00009 -0.00012 0.00040 0.00029 1.95367 R6 6.28901 -0.00821 0.00000 0.00000 -0.00000 6.28901 A1 2.20478 -0.00070 0.00049 -0.00105 -0.00057 2.20421 A2 1.98416 0.00024 -0.00045 0.00011 -0.00033 1.98382 A3 2.09424 0.00046 -0.00004 0.00094 0.00090 2.09515 A4 2.10708 -0.00006 -0.00022 -0.00061 -0.00083 2.10626 A5 2.08001 -0.00005 0.00098 -0.00059 0.00039 2.08040 A6 2.09609 0.00011 -0.00076 0.00120 0.00044 2.09653 A7 1.48095 -0.00077 -0.00260 0.00046 -0.00215 1.47880 D1 -3.14140 -0.00000 0.00002 -0.00013 -0.00011 -3.14150 D2 0.00004 -0.00000 0.00001 -0.00002 -0.00001 0.00003 D3 0.00021 -0.00000 0.00002 -0.00014 -0.00012 0.00009 D4 -3.14154 0.00000 0.00001 -0.00003 -0.00003 -3.14157 D5 -0.00023 0.00001 -0.00003 0.00016 0.00013 -0.00010 D6 3.14135 0.00000 -0.00003 0.00017 0.00014 3.14149 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.008247 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-1.500958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193167 -0.000002 -0.189671 2 7 0 -0.099757 0.000012 1.116070 3 1 0 0.635154 0.000019 1.809188 4 1 0 -1.090742 0.000071 1.410632 5 8 0 -0.614211 0.000078 -1.116371 6 8 0 -2.912011 -0.000084 1.291055 7 1 0 1.279486 -0.000094 -0.401236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.338194 0.000000 3 H 2.047142 1.010202 0.000000 4 H 2.051680 1.033837 1.771317 0.000000 5 O 1.229078 2.290951 3.181165 2.571541 0.000000 6 O 3.440157 2.817692 3.584807 1.825190 3.328000 7 H 1.106729 2.050494 2.302420 2.983429 2.024230 6 7 6 O 0.000000 7 H 4.520232 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): 12.1379505 4.2485539 3.1470249 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 103.5221821779 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= 66 RedAO= T EigKep= 5.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001175 -0.000061 -0.000729 Rot= 1.000000 0.000019 -0.000320 0.000012 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.865779480 A.U. after 18 cycles NFock= 18 Conv=0.94D-09 -V/T= 2.0091 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 0.000060519 0.000001676 -0.000344841 2 7 -0.000131905 0.000000520 0.000139646 3 1 0.000006726 -0.000001610 -0.000018089 4 1 0.000028254 -0.000000068 -0.000007146 5 8 -0.005577535 -0.000002483 0.006057318 6 8 0.005604410 0.000001018 -0.005869701 7 1 0.000009531 0.000000946 0.000042814 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057318 RMS 0.002524409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008116235 RMS 0.001863029 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-06 DEPred=-1.50D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-03 DXNew= 3.2273D-01 8.2653D-03 Trust test= 1.10D+00 RLast= 2.76D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59741 R2 0.05223 0.72549 R3 0.00183 0.00926 0.35249 R4 -0.00105 0.00594 -0.00095 0.46638 R5 0.04694 0.01549 0.00049 -0.00249 0.38447 R6 0.00558 0.02856 -0.00445 -0.00070 -0.00316 A1 0.03293 0.08705 -0.01261 0.00589 0.02547 A2 -0.00038 -0.06626 0.00668 -0.00647 -0.02148 A3 -0.02621 -0.02452 0.00065 -0.00606 -0.01063 A4 0.02755 -0.00867 0.00115 -0.00009 0.00203 A5 -0.00423 0.01415 -0.00146 -0.00357 0.02203 A6 -0.02332 -0.00548 0.00031 0.00366 -0.02406 A7 -0.00581 0.03879 0.00420 0.00969 0.08008 D1 -0.00014 -0.00009 -0.00006 -0.00001 -0.00031 D2 -0.00055 0.00059 -0.00003 0.00005 -0.00024 D3 0.00065 -0.00069 0.00004 -0.00002 -0.00003 D4 0.00024 -0.00000 0.00007 0.00004 0.00004 D5 -0.00044 0.00093 0.00008 0.00010 0.00023 D6 -0.00103 0.00127 -0.00003 0.00006 -0.00003 R6 A1 A2 A3 A4 R6 0.42183 A1 0.00182 0.32229 A2 0.00108 -0.06462 0.19933 A3 -0.00177 -0.07868 0.05446 0.20245 A4 -0.00203 0.00249 -0.00553 0.00112 0.15490 A5 -0.00138 0.01893 -0.00375 -0.01498 -0.01134 A6 0.00341 -0.02143 0.00928 0.01387 0.01643 A7 0.03843 0.14953 -0.07903 -0.06970 -0.02914 D1 -0.00012 -0.00043 0.00019 0.00022 -0.00002 D2 -0.00024 0.00017 0.00000 -0.00024 0.00018 D3 0.00007 -0.00048 0.00006 0.00045 -0.00007 D4 -0.00004 0.00012 -0.00012 -0.00001 0.00013 D5 -0.00006 0.00078 -0.00024 -0.00056 0.00028 D6 -0.00029 0.00113 -0.00028 -0.00094 0.00028 A5 A6 A7 D1 D2 A5 0.16441 A6 0.00693 0.13664 A7 0.05171 -0.02256 0.31890 D1 -0.00003 0.00005 -0.00039 0.03530 D2 -0.00009 -0.00009 -0.00017 0.00766 0.04203 D3 -0.00000 0.00007 -0.00011 -0.00365 -0.00150 D4 -0.00006 -0.00007 0.00012 -0.00336 0.00494 D5 -0.00013 -0.00015 0.00038 -0.00318 0.00434 D6 0.00002 -0.00029 0.00022 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00448 0.01200 0.04322 D6 -0.00082 0.00529 0.00494 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02796 0.03031 0.05310 0.06484 0.11587 Eigenvalues --- 0.12019 0.15210 0.19166 0.34721 0.35982 Eigenvalues --- 0.46575 0.53177 0.59105 0.807671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.58351005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07859 -0.07859 Iteration 1 RMS(Cart)= 0.00017942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 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 2.52882 0.00013 0.00004 0.00027 0.00031 2.52913 R2 2.32262 -0.00016 -0.00004 -0.00017 -0.00021 2.32242 R3 2.09141 0.00000 -0.00000 -0.00001 -0.00001 2.09141 R4 1.90900 -0.00001 0.00000 -0.00001 -0.00001 1.90899 R5 1.95367 -0.00003 0.00002 -0.00016 -0.00014 1.95353 R6 6.28901 -0.00812 0.00000 0.00000 0.00000 6.28901 A1 2.20421 -0.00013 -0.00004 -0.00035 -0.00040 2.20382 A2 1.98382 0.00002 -0.00003 -0.00013 -0.00016 1.98367 A3 2.09515 0.00011 0.00007 0.00048 0.00056 2.09570 A4 2.10626 -0.00002 -0.00007 -0.00009 -0.00015 2.10610 A5 2.08040 0.00001 0.00003 0.00007 0.00010 2.08050 A6 2.09653 0.00001 0.00003 0.00002 0.00005 2.09658 A7 1.47880 -0.00000 -0.00017 0.00047 0.00030 1.47910 D1 -3.14150 -0.00000 -0.00001 -0.00006 -0.00007 -3.14157 D2 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 D3 0.00009 -0.00000 -0.00001 -0.00006 -0.00007 0.00002 D4 -3.14157 0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D5 -0.00010 0.00000 0.00001 0.00007 0.00008 -0.00003 D6 3.14149 0.00000 0.00001 0.00006 0.00008 3.14157 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-9.623896D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2291 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.1067 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0102 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0338 -DE/DX = 0.0 ! ! R6 R(5,6) 3.328 -DE/DX = -0.0081 ! ! A1 A(2,1,5) 126.2922 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 113.6648 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.043 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.6795 -DE/DX = 0.0 ! ! A5 A(1,2,4) 119.1983 -DE/DX = 0.0 ! ! A6 A(3,2,4) 120.1222 -DE/DX = 0.0 ! ! A7 A(1,5,6) 84.729 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9948 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0016 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -179.9985 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0059 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 179.9942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03780468 RMS(Int)= 0.00005577 Iteration 2 RMS(Cart)= 0.00022439 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208512 0.000001 -0.196083 2 7 0 -0.093826 0.000004 1.107678 3 1 0 0.636188 0.000005 1.805945 4 1 0 -1.086804 0.000015 1.395191 5 8 0 -0.592485 0.000022 -1.128162 6 8 0 -2.976850 -0.000024 1.334760 7 1 0 1.296352 -0.000023 -0.399663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.338358 0.000000 3 H 2.047200 1.010196 0.000000 4 H 2.051828 1.033765 1.771277 0.000000 5 O 1.228969 2.290773 3.180978 2.571315 0.000000 6 O 3.534121 2.891953 3.643633 1.891012 3.428000 7 H 1.106725 2.050530 2.302287 2.983443 2.024454 6 7 6 O 0.000000 7 H 4.611776 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): 12.1962457 4.0110135 3.0183578 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.6414408152 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= 66 RedAO= T EigKep= 5.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= -0.011607 -0.000034 0.007295 Rot= 1.000000 0.000011 -0.000324 0.000006 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.864281820 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0091 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 -0.000031055 0.000000555 -0.002444562 2 7 -0.003448503 -0.000000073 0.001665481 3 1 -0.000336930 -0.000000444 -0.000021614 4 1 0.001958911 0.000000202 -0.000356419 5 8 -0.004317708 -0.000000738 0.005829409 6 8 0.006051227 0.000000228 -0.004916244 7 1 0.000124058 0.000000270 0.000243949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051227 RMS 0.002565406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007741452 RMS 0.002485621 Search for a local minimum. Step number 1 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59741 R2 0.05223 0.72549 R3 0.00183 0.00926 0.35249 R4 -0.00105 0.00594 -0.00095 0.46638 R5 0.04694 0.01549 0.00049 -0.00249 0.38447 R6 0.00558 0.02856 -0.00445 -0.00070 -0.00316 A1 0.03293 0.08705 -0.01261 0.00589 0.02547 A2 -0.00038 -0.06626 0.00668 -0.00647 -0.02148 A3 -0.02621 -0.02452 0.00065 -0.00606 -0.01063 A4 0.02755 -0.00867 0.00115 -0.00009 0.00203 A5 -0.00423 0.01415 -0.00146 -0.00357 0.02203 A6 -0.02332 -0.00548 0.00031 0.00366 -0.02406 A7 -0.00581 0.03879 0.00420 0.00969 0.08008 D1 -0.00014 -0.00009 -0.00006 -0.00001 -0.00031 D2 -0.00055 0.00059 -0.00003 0.00005 -0.00024 D3 0.00065 -0.00069 0.00004 -0.00002 -0.00003 D4 0.00024 -0.00000 0.00007 0.00004 0.00004 D5 -0.00044 0.00093 0.00008 0.00010 0.00023 D6 -0.00103 0.00127 -0.00003 0.00006 -0.00003 R6 A1 A2 A3 A4 R6 0.42183 A1 0.00182 0.32229 A2 0.00108 -0.06462 0.19933 A3 -0.00177 -0.07868 0.05446 0.20245 A4 -0.00203 0.00249 -0.00553 0.00112 0.15490 A5 -0.00138 0.01893 -0.00375 -0.01498 -0.01134 A6 0.00341 -0.02143 0.00928 0.01387 0.01643 A7 0.03843 0.14953 -0.07903 -0.06970 -0.02914 D1 -0.00012 -0.00043 0.00019 0.00022 -0.00002 D2 -0.00024 0.00017 0.00000 -0.00024 0.00018 D3 0.00007 -0.00048 0.00006 0.00045 -0.00007 D4 -0.00004 0.00012 -0.00012 -0.00001 0.00013 D5 -0.00006 0.00078 -0.00024 -0.00056 0.00028 D6 -0.00029 0.00113 -0.00028 -0.00094 0.00028 A5 A6 A7 D1 D2 A5 0.16441 A6 0.00693 0.13664 A7 0.05171 -0.02256 0.31890 D1 -0.00003 0.00005 -0.00039 0.03530 D2 -0.00009 -0.00009 -0.00017 0.00766 0.04203 D3 -0.00000 0.00007 -0.00011 -0.00365 -0.00150 D4 -0.00006 -0.00007 0.00012 -0.00336 0.00494 D5 -0.00013 -0.00015 0.00038 -0.00318 0.00434 D6 0.00002 -0.00029 0.00022 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00448 0.01200 0.04322 D6 -0.00082 0.00529 0.00494 0.04282 ITU= 0 Eigenvalues --- 0.02796 0.03031 0.05310 0.06484 0.11587 Eigenvalues --- 0.12019 0.15210 0.19166 0.34721 0.35982 Eigenvalues --- 0.46575 0.53177 0.59105 0.807671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37608868D-04 EMin= 2.79552028D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02160611 RMS(Int)= 0.00010665 Iteration 2 RMS(Cart)= 0.00010972 RMS(Int)= 0.00000000 Iteration 3 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 2.52913 0.00167 0.00000 0.00301 0.00301 2.53214 R2 2.32242 -0.00182 0.00000 -0.00217 -0.00217 2.32024 R3 2.09141 0.00008 0.00000 0.00065 0.00065 2.09206 R4 1.90899 -0.00026 0.00000 -0.00002 -0.00002 1.90897 R5 1.95353 -0.00198 0.00000 -0.00212 -0.00212 1.95142 R6 6.47798 -0.00774 0.00000 0.00000 0.00000 6.47798 A1 2.20382 -0.00271 0.00000 0.00076 0.00076 2.20458 A2 1.98367 0.00108 0.00000 -0.00406 -0.00406 1.97960 A3 2.09570 0.00163 0.00000 0.00331 0.00331 2.09901 A4 2.10610 0.00015 0.00000 -0.00259 -0.00259 2.10351 A5 2.08050 0.00012 0.00000 0.00793 0.00793 2.08844 A6 2.09658 -0.00027 0.00000 -0.00534 -0.00534 2.09124 A7 1.47910 -0.00601 0.00000 -0.02053 -0.02053 1.45857 D1 -3.14157 -0.00000 0.00000 -0.00028 -0.00028 3.14134 D2 0.00001 -0.00000 0.00000 -0.00007 -0.00007 -0.00006 D3 0.00002 -0.00000 0.00000 -0.00027 -0.00027 -0.00025 D4 -3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14154 D5 -0.00003 0.00000 0.00000 0.00030 0.00030 0.00027 D6 3.14157 0.00000 0.00000 0.00029 0.00029 -3.14133 Item Value Threshold Converged? Maximum Force 0.006009 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.067298 0.001800 NO RMS Displacement 0.021667 0.001200 NO Predicted change in Energy=-6.884346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206801 0.000013 -0.200021 2 7 0 -0.106981 -0.000027 1.102674 3 1 0 0.618885 -0.000057 1.805232 4 1 0 -1.099047 -0.000205 1.389311 5 8 0 -0.584789 -0.000200 -1.138599 6 8 0 -2.941238 0.000215 1.351046 7 1 0 1.297454 0.000262 -0.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339953 0.000000 3 H 2.047158 1.010184 0.000000 4 H 2.056992 1.032645 1.767564 0.000000 5 O 1.227820 2.291638 3.180404 2.579688 0.000000 6 O 3.509410 2.845118 3.588978 1.842588 3.428000 7 H 1.107070 2.049497 2.297692 2.984807 2.025654 6 7 6 O 0.000000 7 H 4.582320 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): 12.3588677 4.0489600 3.0497981 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.9326174698 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= 66 RedAO= T EigKep= 5.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.009658 -0.000128 -0.008035 Rot= 0.999997 0.000042 -0.002350 0.000023 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3335305. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.864357846 A.U. after 25 cycles NFock= 25 Conv=0.75D-08 -V/T= 2.0090 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 -0.000215004 -0.000004632 0.000667515 2 7 0.000087269 -0.000001014 -0.000227611 3 1 -0.000016765 0.000004520 0.000015971 4 1 -0.000014993 -0.000000641 -0.000021657 5 8 -0.004719336 0.000006322 0.004691494 6 8 0.004915002 -0.000002109 -0.005027109 7 1 -0.000036172 -0.000002447 -0.000098603 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027109 RMS 0.002118792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007030046 RMS 0.001623222 Search for a local minimum. Step number 2 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.60D-05 DEPred=-6.88D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 3.2273D-01 7.1424D-02 Trust test= 1.10D+00 RLast= 2.38D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60632 R2 0.04449 0.73190 R3 0.00235 0.00878 0.35252 R4 -0.00185 0.00654 -0.00100 0.46642 R5 0.04057 0.02036 0.00007 -0.00211 0.38764 R6 0.00518 0.02825 -0.00451 -0.00085 -0.00426 A1 0.02441 0.09351 -0.01316 0.00638 0.02960 A2 0.00152 -0.06731 0.00682 -0.00647 -0.02158 A3 -0.01929 -0.03027 0.00108 -0.00660 -0.01501 A4 0.02730 -0.00829 0.00114 -0.00002 0.00255 A5 -0.00309 0.01309 -0.00140 -0.00370 0.02106 A6 -0.02420 -0.00480 0.00026 0.00371 -0.02361 A7 -0.01356 0.04173 0.00353 0.00928 0.07763 D1 -0.00022 -0.00002 -0.00006 -0.00000 -0.00024 D2 -0.00057 0.00062 -0.00003 0.00005 -0.00021 D3 0.00061 -0.00065 0.00004 -0.00001 0.00001 D4 0.00025 -0.00001 0.00007 0.00004 0.00003 D5 -0.00035 0.00084 0.00008 0.00009 0.00013 D6 -0.00099 0.00123 -0.00003 0.00005 -0.00007 R6 A1 A2 A3 A4 R6 0.42046 A1 0.00023 0.32764 A2 0.00226 -0.06465 0.19859 A3 -0.00151 -0.08450 0.05542 0.20760 A4 -0.00168 0.00322 -0.00589 0.00078 0.15483 A5 -0.00159 0.01762 -0.00337 -0.01404 -0.01133 A6 0.00327 -0.02084 0.00926 0.01326 0.01650 A7 0.03078 0.14557 -0.07343 -0.07244 -0.02696 D1 -0.00010 -0.00033 0.00015 0.00015 -0.00002 D2 -0.00023 0.00020 -0.00001 -0.00026 0.00018 D3 0.00009 -0.00042 0.00004 0.00041 -0.00007 D4 -0.00005 0.00011 -0.00012 0.00000 0.00013 D5 -0.00009 0.00065 -0.00019 -0.00048 0.00028 D6 -0.00030 0.00108 -0.00027 -0.00091 0.00028 A5 A6 A7 D1 D2 A5 0.16453 A6 0.00680 0.13670 A7 0.04982 -0.02286 0.27947 D1 -0.00004 0.00006 -0.00019 0.03530 D2 -0.00009 -0.00009 -0.00010 0.00766 0.04203 D3 -0.00001 0.00007 0.00001 -0.00365 -0.00150 D4 -0.00006 -0.00007 0.00010 -0.00336 0.00494 D5 -0.00012 -0.00016 0.00013 -0.00318 0.00434 D6 0.00002 -0.00029 0.00012 0.00602 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00448 0.01200 0.04322 D6 -0.00082 0.00529 0.00494 0.04282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02796 0.03031 0.05310 0.06484 0.11221 Eigenvalues --- 0.11706 0.14886 0.18893 0.34677 0.35994 Eigenvalues --- 0.46568 0.51819 0.60295 0.811481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95748010D-06 EMin= 2.79563685D-02 Quartic linear search produced a step of 0.09747. Iteration 1 RMS(Cart)= 0.00331849 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 3 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 2.53214 -0.00024 0.00029 -0.00094 -0.00064 2.53150 R2 2.32024 0.00013 -0.00021 0.00040 0.00019 2.32044 R3 2.09206 -0.00002 0.00006 -0.00002 0.00004 2.09210 R4 1.90897 -0.00000 -0.00000 0.00005 0.00004 1.90901 R5 1.95142 0.00001 -0.00021 0.00089 0.00069 1.95210 R6 6.47798 -0.00703 0.00000 0.00000 0.00000 6.47798 A1 2.20458 0.00001 0.00007 0.00125 0.00132 2.20590 A2 1.97960 0.00010 -0.00040 0.00043 0.00003 1.97963 A3 2.09901 -0.00011 0.00032 -0.00167 -0.00135 2.09766 A4 2.10351 0.00005 -0.00025 0.00004 -0.00022 2.10329 A5 2.08844 -0.00005 0.00077 -0.00028 0.00049 2.08892 A6 2.09124 0.00000 -0.00052 0.00025 -0.00027 2.09097 A7 1.45857 -0.00073 -0.00200 -0.00196 -0.00396 1.45460 D1 3.14134 0.00000 -0.00003 0.00020 0.00017 3.14151 D2 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D3 -0.00025 0.00000 -0.00003 0.00020 0.00018 -0.00007 D4 3.14154 -0.00000 -0.00001 0.00006 0.00005 3.14159 D5 0.00027 -0.00001 0.00003 -0.00020 -0.00017 0.00010 D6 -3.14133 -0.00000 0.00003 -0.00020 -0.00017 -3.14150 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.010768 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-1.650072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206221 0.000007 -0.199953 2 7 0 -0.108728 -0.000011 1.102110 3 1 0 0.616634 -0.000010 1.805223 4 1 0 -1.101277 -0.000091 1.388383 5 8 0 -0.583296 -0.000072 -1.140408 6 8 0 -2.935540 0.000081 1.353210 7 1 0 1.297070 0.000096 -0.388898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339612 0.000000 3 H 2.046746 1.010207 0.000000 4 H 2.057270 1.033008 1.767759 0.000000 5 O 1.227922 2.292183 3.180656 2.581296 0.000000 6 O 3.504708 2.837942 3.580818 1.834601 3.428000 7 H 1.107092 2.049238 2.297207 2.985096 2.024980 6 7 6 O 0.000000 7 H 4.577109 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): 12.3813627 4.0556470 3.0549618 Standard basis: 6-31G(d) (6D, 7F) 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.9803289213 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= 66 RedAO= T EigKep= 5.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-5066/634859/Gau-167083.chk" B after Tr= 0.001772 0.000072 -0.001032 Rot= 1.000000 -0.000024 -0.000315 -0.000012 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3335305. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.864359656 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 2.0090 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 -0.000067175 -0.000001886 0.000271040 2 7 0.000074637 -0.000000405 -0.000145976 3 1 -0.000004782 0.000001466 0.000015689 4 1 0.000003544 -0.000000032 0.000038063 5 8 -0.004769036 0.000002205 0.004900244 6 8 0.004763721 -0.000000747 -0.005050833 7 1 -0.000000909 -0.000000600 -0.000028227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050833 RMS 0.002127680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006943309 RMS 0.001593827 Search for a local minimum. Step number 3 out of a maximum of 29 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-06 DEPred=-1.65D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-03 DXNew= 3.2273D-01 1.3643D-02 Trust test= 1.10D+00 RLast= 4.55D-03 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59690 R2 0.05093 0.72973 R3 0.00192 0.00948 0.35257 R4 -0.00180 0.00684 -0.00094 0.46647 R5 0.04018 0.02138 0.00020 -0.00201 0.38772 R6 0.00018 0.03282 -0.00452 -0.00066 -0.00419 A1 0.02671 0.09677 -0.01218 0.00709 0.03125 A2 0.00417 -0.07232 0.00636 -0.00696 -0.02250 A3 -0.02476 -0.02829 0.00051 -0.00683 -0.01582 A4 0.02875 -0.01022 0.00104 -0.00017 0.00231 A5 -0.00381 0.01545 -0.00110 -0.00341 0.02170 A6 -0.02493 -0.00524 0.00006 0.00357 -0.02401 A7 -0.03685 0.07216 0.00511 0.01154 0.08107 D1 0.00000 -0.00019 -0.00006 -0.00001 -0.00023 D2 -0.00050 0.00056 -0.00003 0.00005 -0.00021 D3 0.00071 -0.00073 0.00004 -0.00001 0.00001 D4 0.00021 0.00001 0.00007 0.00004 0.00003 D5 -0.00057 0.00101 0.00008 0.00010 0.00013 D6 -0.00112 0.00133 -0.00003 0.00005 -0.00007 R6 A1 A2 A3 A4 R6 0.41832 A1 0.00392 0.33756 A2 0.00203 -0.07225 0.20245 A3 -0.00533 -0.08698 0.05950 0.20581 A4 -0.00139 0.00084 -0.00496 0.00236 0.15499 A5 -0.00096 0.02187 -0.00586 -0.01593 -0.01200 A6 0.00235 -0.02271 0.01082 0.01357 0.01701 A7 0.02562 0.18263 -0.08765 -0.09743 -0.02942 D1 0.00001 -0.00043 0.00012 0.00029 -0.00004 D2 -0.00019 0.00016 -0.00001 -0.00021 0.00017 D3 0.00013 -0.00048 0.00003 0.00048 -0.00008 D4 -0.00007 0.00011 -0.00010 -0.00002 0.00014 D5 -0.00020 0.00076 -0.00017 -0.00063 0.00030 D6 -0.00037 0.00113 -0.00024 -0.00100 0.00029 A5 A6 A7 D1 D2 A5 0.16602 A6 0.00598 0.13701 A7 0.06034 -0.03092 0.31528 D1 -0.00004 0.00009 0.00020 0.03530 D2 -0.00009 -0.00007 0.00002 0.00766 0.04203 D3 -0.00001 0.00009 0.00016 -0.00365 -0.00150 D4 -0.00006 -0.00007 -0.00002 -0.00336 0.00494 D5 -0.00011 -0.00019 -0.00026 -0.00317 0.00434 D6 0.00002 -0.00031 -0.00014 0.00603 0.01213 D3 D4 D5 D6 D3 0.03058 D4 0.00480 0.04104 D5 0.00448 0.01200 0.04322 D6 -0.00082 0.00529 0.00494 0.04282 ITU= 1 1 0 Eigenvalues --- 0.02795 0.03030 0.05310 0.06483 0.10255 Eigenvalues --- 0.11677 0.13914 0.18584 0.34957 0.36119 Eigenvalues --- 0.46590 0.54048 0.60640 0.842631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.29719252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20961 -0.20961 Iteration 1 RMS(Cart)= 0.00035763 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 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 2.53150 -0.00011 -0.00013 -0.00015 -0.00029 2.53121 R2 2.32044 0.00012 0.00004 0.00010 0.00014 2.32058 R3 2.09210 0.00000 0.00001 0.00003 0.00004 2.09214 R4 1.90901 0.00001 0.00001 0.00001 0.00002 1.90903 R5 1.95210 0.00001 0.00014 -0.00007 0.00007 1.95217 R6 6.47798 -0.00694 -0.00000 0.00000 0.00000 6.47798 A1 2.20590 0.00013 0.00028 0.00025 0.00052 2.20642 A2 1.97963 -0.00004 0.00001 -0.00004 -0.00004 1.97960 A3 2.09766 -0.00009 -0.00028 -0.00020 -0.00049 2.09717 A4 2.10329 -0.00001 -0.00005 0.00002 -0.00003 2.10327 A5 2.08892 0.00004 0.00010 0.00022 0.00032 2.08925 A6 2.09097 -0.00003 -0.00006 -0.00024 -0.00029 2.09067 A7 1.45460 0.00001 -0.00083 0.00022 -0.00061 1.45399 D1 3.14151 0.00000 0.00004 0.00004 0.00007 3.14159 D2 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D3 -0.00007 0.00000 0.00004 0.00003 0.00007 -0.00000 D4 3.14159 -0.00000 0.00001 0.00000 0.00001 -3.14158 D5 0.00010 -0.00000 -0.00003 -0.00004 -0.00007 0.00003 D6 -3.14150 -0.00000 -0.00004 -0.00003 -0.00007 -3.14157 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-9.075498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2279 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1071 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0102 -DE/DX = 0.0 ! ! R5 R(2,4) 1.033 -DE/DX = 0.0 ! ! R6 R(5,6) 3.428 -DE/DX = -0.0069 ! ! A1 A(2,1,5) 126.3886 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 113.4245 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.187 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.5098 -DE/DX = 0.0 ! ! A5 A(1,2,4) 119.6865 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.8036 -DE/DX = 0.0 ! ! A7 A(1,5,6) 83.3425 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9954 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0042 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0058 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) -179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -244.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.970229 -0.967220 -0.960219 -0.951263 -0.941626 R1 1.316763 1.313072 1.311349 1.311942 1.313484 R2 1.281917 1.276696 1.272308 1.267475 1.262913 R3 1.085007 1.087521 1.089836 1.091860 1.093678 R4 1.007097 1.008012 1.008627 1.008958 1.009104 R5 1.039626 1.046055 1.049343 1.048179 1.045573 R6 1.428000 1.528000 1.628000 1.728000 1.828000 A1 118.506815 119.403672 120.384074 121.339628 122.139378 A2 124.173083 123.288670 122.382342 121.374766 120.449744 A3 117.320103 117.307658 117.233584 117.285605 117.410878 A4 124.209583 124.050133 123.883220 123.630331 123.367273 A5 108.153853 107.353772 107.276707 107.881943 108.784843 A6 127.636565 128.596095 128.840073 128.487726 127.847884 A7 111.785006 109.467514 107.496842 105.890236 104.533201 D1 180.000000 180.000000 180.000006 180.000013 180.000202 D2 0.000000 0.000000 0.000026 0.000057 0.000518 D3 0.000000 -0.000001 0.000003 0.000002 0.000017 D4 180.000000 -180.000001 180.000023 180.000046 180.000332 D5 0.000000 -0.000003 0.000024 0.000031 0.000240 D6 180.000000 -180.000001 180.000027 180.000042 180.000420 6 7 8 9 10 Eigenvalues -- -0.932085 -0.923057 -0.914738 -0.907202 -0.900459 R1 1.315409 1.317429 1.319422 1.321363 1.323261 R2 1.258976 1.255369 1.252138 1.249212 1.246546 R3 1.095284 1.096671 1.097897 1.099007 1.100006 R4 1.009133 1.009177 1.009221 1.009273 1.009335 R5 1.043328 1.041156 1.039518 1.038393 1.037533 R6 1.928000 2.028000 2.128000 2.228000 2.328000 A1 122.775503 123.253999 123.622984 123.918662 124.162008 A2 119.657126 118.966526 118.364331 117.829213 117.345894 A3 117.567371 117.779475 118.012685 118.252124 118.492095 A4 123.169477 122.978159 122.814209 122.639447 122.476390 A5 109.687823 110.567568 111.376209 112.134950 112.842951 A6 127.142700 126.454272 125.809581 125.225600 124.680659 A7 103.312405 102.174517 101.046647 99.886854 98.711343 D1 180.000295 180.001315 180.006549 179.991352 180.010275 D2 0.000747 0.003277 0.017088 -0.027823 0.007584 D3 -0.000004 0.000067 0.000658 -0.002785 -0.005174 D4 180.000448 180.002028 180.011196 -180.021961 -180.007864 D5 0.000267 0.001361 0.007743 -0.016195 -0.008819 D6 180.000561 180.002596 180.013616 179.977919 180.006794 11 12 13 14 15 Eigenvalues -- -0.894487 -0.889242 -0.884660 -0.880672 -0.877210 R1 1.325082 1.326837 1.328559 1.330141 1.331831 R2 1.244073 1.241794 1.239675 1.237787 1.235893 R3 1.100919 1.101761 1.102531 1.103266 1.103949 R4 1.009407 1.009492 1.009583 1.009689 1.009788 R5 1.036778 1.036296 1.035941 1.035713 1.035386 R6 2.428000 2.528000 2.628000 2.728000 2.828000 A1 124.389345 124.600848 124.797255 125.008784 125.205551 A2 116.890232 116.460442 116.056621 115.667680 115.278947 A3 118.720398 118.938709 119.146124 119.323536 119.515502 A4 122.305623 122.135775 121.959040 121.785087 121.593737 A5 113.548448 114.227484 114.881786 115.530805 116.186005 A6 124.145927 123.636741 123.159174 122.684108 122.220257 A7 97.493517 96.223403 94.912161 93.530703 92.145175 D1 180.035619 -180.003361 180.001099 180.005837 180.000858 D2 0.019321 -0.001471 0.000567 0.003566 0.000561 D3 -0.022484 0.002704 -0.001064 -0.002406 -0.002284 D4 -180.038782 -179.995406 -180.001595 -180.004678 179.997419 D5 -0.039525 0.003671 -0.000865 -0.006992 -0.001144 D6 180.019566 179.997467 180.001359 180.001530 -179.997880 16 17 18 19 20 Eigenvalues -- -0.874209 -0.871612 -0.869369 -0.867437 -0.865779 R1 1.333222 1.334794 1.335924 1.337448 1.338194 R2 1.234293 1.232647 1.231376 1.229941 1.229078 R3 1.104592 1.105187 1.105754 1.106248 1.106729 R4 1.009892 1.009983 1.010074 1.010135 1.010202 R5 1.035209 1.034919 1.034713 1.034209 1.033837 R6 2.928000 3.028000 3.128000 3.228000 3.328000 A1 125.438814 125.634315 125.882326 126.041188 126.292181 A2 114.917597 114.559440 114.237400 113.923776 113.664785 A3 119.643588 119.806245 119.880273 120.035036 120.043034 A4 121.414221 121.215713 121.038542 120.842036 120.679527 A5 116.824653 117.451706 118.060872 118.639012 119.198281 A6 121.761126 121.332580 120.900586 120.518952 120.122192 A7 90.682724 89.234332 87.710665 86.270946 84.728989 D1 -179.997963 179.998434 -179.997617 179.996211 -179.994829 D2 0.000917 -0.001001 0.001229 -0.001581 0.001635 D3 0.000993 -0.001579 0.002452 -0.003761 0.005056 D4 -180.000128 179.998986 -179.998702 179.998447 -179.998480 D5 -0.001786 0.001712 -0.002477 0.004058 -0.005945 D6 179.999303 -179.998274 179.997451 -179.995972 179.994177 21 Eigenvalues -- -0.864360 R1 1.339612 R2 1.227922 R3 1.107092 R4 1.010207 R5 1.033008 R6 3.428000 A1 126.388559 A2 113.424486 A3 120.186955 A4 120.509846 A5 119.686548 A6 119.803605 A7 83.342548 D1 179.995400 D2 -0.000403 D3 -0.004225 D4 -180.000028 D5 0.005762 D6 -179.994635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206221 0.000007 -0.199953 2 7 0 -0.108728 -0.000011 1.102110 3 1 0 0.616634 -0.000010 1.805223 4 1 0 -1.101277 -0.000091 1.388383 5 8 0 -0.583296 -0.000072 -1.140408 6 8 0 -2.935540 0.000081 1.353210 7 1 0 1.297070 0.000096 -0.388898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339612 0.000000 3 H 2.046746 1.010207 0.000000 4 H 2.057270 1.033008 1.767759 0.000000 5 O 1.227922 2.292183 3.180656 2.581296 0.000000 6 O 3.504708 2.837942 3.580818 1.834601 3.428000 7 H 1.107092 2.049238 2.297207 2.985096 2.024980 6 7 6 O 0.000000 7 H 4.577109 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): 12.3813627 4.0556470 3.0549618 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23797 -19.16938 -14.38537 -10.32058 -1.06762 Alpha occ. eigenvalues -- -0.93617 -0.89743 -0.64826 -0.58037 -0.50682 Alpha occ. eigenvalues -- -0.44422 -0.43189 -0.31697 -0.31196 -0.29860 Alpha occ. eigenvalues -- -0.28961 Alpha virt. eigenvalues -- -0.23823 0.00051 0.06596 0.11818 0.19537 Alpha virt. eigenvalues -- 0.25088 0.33250 0.51053 0.52700 0.61992 Alpha virt. eigenvalues -- 0.64330 0.66397 0.69267 0.77435 0.81112 Alpha virt. eigenvalues -- 0.83760 0.84423 0.88502 0.89570 0.97419 Alpha virt. eigenvalues -- 0.97485 1.04072 1.12946 1.27718 1.30327 Alpha virt. eigenvalues -- 1.35104 1.43817 1.51483 1.66526 1.73199 Alpha virt. eigenvalues -- 1.76612 1.77323 1.79011 1.80750 1.81768 Alpha virt. eigenvalues -- 1.83285 1.85630 2.02281 2.11478 2.26652 Alpha virt. eigenvalues -- 2.28619 2.46869 2.60212 2.65494 2.86307 Alpha virt. eigenvalues -- 2.97365 3.35408 3.74551 3.87915 4.15036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.418589 0.319159 -0.010040 -0.007537 0.546884 0.002252 2 N 0.319159 7.093586 0.289590 0.205637 -0.074414 -0.028295 3 H -0.010040 0.289590 0.377236 -0.009909 0.003013 0.000560 4 H -0.007537 0.205637 -0.009909 0.341100 0.004625 0.069144 5 O 0.546884 -0.074414 0.003013 0.004625 7.957558 0.004836 6 O 0.002252 -0.028295 0.000560 0.069144 0.004836 8.112107 7 H 0.358252 -0.103853 0.004107 0.005122 -0.053877 0.000078 7 1 C 0.358252 2 N -0.103853 3 H 0.004107 4 H 0.005122 5 O -0.053877 6 O 0.000078 7 H 0.649156 Mulliken charges: 1 1 C 0.372440 2 N -0.701409 3 H 0.345443 4 H 0.391817 5 O -0.388625 6 O -0.160682 7 H 0.141016 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.513456 2 N 0.035851 5 O -0.388625 6 O -0.160682 Electronic spatial extent (au): = 462.3756 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6286 Y= -0.0000 Z= 2.3796 Tot= 4.3393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0030 YY= -23.9898 ZZ= -21.3926 XY= 0.0004 XZ= 0.5853 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8745 YY= 0.1387 ZZ= 2.7359 XY= 0.0004 XZ= 0.5853 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.8813 YYY= -0.0003 ZZZ= -9.4247 XYY= 19.3107 XXY= -0.0011 XXZ= -8.3151 XZZ= 19.2068 YZZ= -0.0007 YYZ= -9.4370 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.1495 YYYY= -19.3822 ZZZZ= -154.8819 XXXY= 0.0066 XXXZ= 60.5222 YYYX= 0.0031 YYYZ= -0.0028 ZZZX= 48.6244 ZZZY= -0.0043 XXYY= -61.1069 XXZZ= -70.1895 YYZZ= -34.7196 XXYZ= -0.0038 YYXZ= 21.2496 ZZXY= 0.0027 N-N= 1.029803289213D+02 E-N=-7.809795468591D+02 KE= 2.426705883324D+02 B after Tr= 0.107678 0.000028 0.093156 Rot= 0.998543 -0.000005 0.053953 -0.000007 Ang= -6.19 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=1.33961215 B2=1.01020695 B3=1.03300762 B4=1.22792246 B5=3.428 B6=1.10709165 A1=120.50984646 A2=119.68654814 A3=126.38855886 A4=83.34254767 A5=113.42448587 D1=-179.99580292 D2=179.99540014 D3=0.00576205 D4=-0.00422541 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Scan\RB3LYP\6-31G(d)\C1H3N1O2\BESSELMAN\10-Jan-2 024\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivit y\\CH3O2N syn-Crigee intermediate (8) O-atom removal\\0,1\C,0.20622135 14,0.0000065964,-0.1999527427\N,-0.1087280724,-0.0000108551,1.10211006 87\H,0.6166341749,-0.0000101541,1.8052229277\H,-1.1012765355,-0.000090 8708,1.3883831617\O,-0.5832957789,-0.000071657,-1.1404080886\O,-2.9355 398287,0.0000810778,1.3532101474\H,1.2970703509,0.0000958627,-0.388898 191\\Version=ES64L-G16RevC.01\HF=-244.9702286,-244.9672196,-244.960219 5,-244.9512634,-244.941626,-244.9320846,-244.9230571,-244.9147383,-244 .9072015,-244.9004587,-244.8944874,-244.8892417,-244.8846598,-244.8806 724,-244.8772105,-244.8742091,-244.8716116,-244.8693687,-244.8674374,- 244.8657795,-244.8643597\RMSD=2.457e-09,7.741e-09,1.921e-09,2.424e-09, 1.169e-09,1.458e-09,7.013e-09,7.800e-09,6.775e-09,8.344e-09,6.440e-09, 4.032e-09,7.707e-09,6.854e-09,6.481e-09,6.512e-09,7.983e-09,8.801e-09, 9.256e-09,9.368e-10,6.826e-09\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 19 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 19 minutes 29.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 14:01:15 2024.