Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634752/Gau-139518.inp" -scrdir="/scratch/webmo-5066/634752/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 139519. 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 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ CH3O2N dioxiran-3-amine (6) C1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.4192 B2 1.01623 B3 1.01623 B4 1.38657 B5 1.50571 B6 1.09335 A1 110.49966 A2 110.49966 A3 116.65364 A4 57.11439 A5 118.93433 D1 -119.24781 D2 142.58945 D3 108.93753 D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 estimate D2E/DX2 ! ! R2 R(1,5) 1.3866 estimate D2E/DX2 ! ! R3 R(1,6) 1.3866 estimate D2E/DX2 ! ! R4 R(1,7) 1.0934 estimate D2E/DX2 ! ! R5 R(2,3) 1.0162 estimate D2E/DX2 ! ! R6 R(2,4) 1.0162 estimate D2E/DX2 ! ! R7 R(5,6) 1.5057 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.6536 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.6536 estimate D2E/DX2 ! ! A3 A(2,1,7) 118.9343 estimate D2E/DX2 ! ! A4 A(5,1,7) 113.8441 estimate D2E/DX2 ! ! A5 A(6,1,7) 113.8441 estimate D2E/DX2 ! ! A6 A(1,2,3) 110.4997 estimate D2E/DX2 ! ! A7 A(1,2,4) 110.4997 estimate D2E/DX2 ! ! A8 A(3,2,4) 107.8199 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 142.5895 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 23.3416 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -142.5895 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 98.1627 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -119.2478 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 1.419195 3 1 0 0.951878 0.000000 1.775081 4 1 0 -0.465076 -0.830528 1.775081 5 8 0 -0.984321 -0.752857 -0.622010 6 8 0 -0.984321 0.752857 -0.622010 7 1 0 0.956875 0.000000 -0.528972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419195 0.000000 3 H 2.014196 1.016232 0.000000 4 H 2.014196 1.016232 1.642418 0.000000 5 O 1.386570 2.387928 3.172019 2.453914 0.000000 6 O 1.386570 2.387928 3.172019 2.919378 1.505714 7 H 1.093353 2.170476 2.304058 2.832028 2.084152 6 7 6 O 0.000000 7 H 2.084152 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125313 -0.093588 0.429965 2 7 0 1.376821 -0.066576 -0.238699 3 1 0 2.136650 -0.200627 0.422678 4 1 0 1.516875 0.830239 -0.695684 5 8 0 -0.844398 0.784632 -0.029347 6 8 0 -0.924393 -0.704237 -0.239215 7 1 0 0.107176 -0.245219 1.512601 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7277837 7.7351819 6.5347222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3099827204 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.067788180 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20601 -19.20078 -14.33910 -10.32845 -1.20162 Alpha occ. eigenvalues -- -0.92544 -0.88440 -0.66104 -0.56796 -0.52965 Alpha occ. eigenvalues -- -0.49470 -0.43828 -0.42427 -0.37103 -0.30703 Alpha occ. eigenvalues -- -0.27843 Alpha virt. eigenvalues -- -0.05238 -0.00817 0.01989 0.03499 0.04945 Alpha virt. eigenvalues -- 0.07860 0.09308 0.11010 0.13128 0.13964 Alpha virt. eigenvalues -- 0.16161 0.17987 0.18846 0.20488 0.22396 Alpha virt. eigenvalues -- 0.23715 0.24557 0.25392 0.27102 0.28433 Alpha virt. eigenvalues -- 0.30880 0.33909 0.36986 0.46483 0.48028 Alpha virt. eigenvalues -- 0.52529 0.56571 0.58647 0.63581 0.67232 Alpha virt. eigenvalues -- 0.70480 0.71874 0.76327 0.77613 0.87093 Alpha virt. eigenvalues -- 0.95744 0.97754 1.03195 1.03810 1.05995 Alpha virt. eigenvalues -- 1.08153 1.08960 1.09905 1.17008 1.22303 Alpha virt. eigenvalues -- 1.26932 1.34847 1.36747 1.41923 1.48098 Alpha virt. eigenvalues -- 1.50320 1.54046 1.57855 1.61752 1.63363 Alpha virt. eigenvalues -- 1.76499 1.81303 1.83405 1.91352 1.97844 Alpha virt. eigenvalues -- 1.98077 2.04610 2.18828 2.21622 2.24237 Alpha virt. eigenvalues -- 2.29279 2.34264 2.45801 2.49584 2.59197 Alpha virt. eigenvalues -- 2.63638 2.71215 2.80333 2.83117 3.11596 Alpha virt. eigenvalues -- 3.21870 3.31870 3.32912 3.49894 3.56134 Alpha virt. eigenvalues -- 3.62295 3.95573 4.06208 4.69124 4.77862 Alpha virt. eigenvalues -- 4.83031 4.88906 4.94249 5.00607 5.05203 Alpha virt. eigenvalues -- 5.11256 5.16305 5.23677 5.29245 5.58347 Alpha virt. eigenvalues -- 5.81999 6.67630 6.77967 6.82689 6.86783 Alpha virt. eigenvalues -- 6.99034 7.07936 7.12128 7.13025 7.29104 Alpha virt. eigenvalues -- 7.29355 23.92408 35.60287 49.84608 49.97285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514544 0.325218 -0.028383 -0.015355 0.211204 0.169881 2 N 0.325218 6.516048 0.383643 0.375559 -0.071529 0.016891 3 H -0.028383 0.383643 0.466950 -0.041166 0.002956 0.000397 4 H -0.015355 0.375559 -0.041166 0.433958 0.006975 -0.002734 5 O 0.211204 -0.071529 0.002956 0.006975 8.116674 0.021491 6 O 0.169881 0.016891 0.000397 -0.002734 0.021491 8.060789 7 H 0.456367 -0.092207 0.000311 0.006761 -0.021003 -0.048567 7 1 C 0.456367 2 N -0.092207 3 H 0.000311 4 H 0.006761 5 O -0.021003 6 O -0.048567 7 H 0.577619 Mulliken charges: 1 1 C 0.366525 2 N -0.453623 3 H 0.215292 4 H 0.236003 5 O -0.266768 6 O -0.218148 7 H 0.120719 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.487244 2 N -0.002328 5 O -0.266768 6 O -0.218148 Electronic spatial extent (au): = 220.4445 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9103 Y= 0.7581 Z= 1.9347 Tot= 3.5760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1969 YY= -23.8416 ZZ= -22.4549 XY= 1.6462 XZ= 1.1937 YZ= -1.9314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6343 YY= -1.0105 ZZ= 0.3762 XY= 1.6462 XZ= 1.1937 YZ= -1.9314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8010 YYY= 1.4365 ZZZ= 2.3218 XYY= 0.8344 XXY= 2.6306 XXZ= 1.7319 XZZ= -0.4757 YZZ= 0.9533 YYZ= -0.2798 XYZ= -2.4884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.3712 YYYY= -58.3391 ZZZZ= -40.7911 XXXY= 2.9779 XXXZ= 7.8648 YYYX= 2.9384 YYYZ= -1.2916 ZZZX= 1.6204 ZZZY= -2.3515 XXYY= -38.1029 XXZZ= -33.6832 YYZZ= -17.6019 XXYZ= -4.7862 YYXZ= -0.1141 ZZXY= 1.7027 N-N= 1.253099827204D+02 E-N=-8.269334686081D+02 KE= 2.442595326991D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003128356 -0.003464392 0.006739273 2 7 0.015011496 -0.006142168 -0.006182735 3 1 -0.002040297 0.000891434 0.000637390 4 1 -0.004238503 0.003986641 -0.000280999 5 8 -0.000828496 -0.003153634 -0.001600317 6 8 -0.005150163 0.004829160 -0.005516554 7 1 0.000374319 0.003052960 0.006203941 ------------------------------------------------------------------- Cartesian Forces: Max 0.015011496 RMS 0.005114054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008373433 RMS 0.003785349 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01438 0.04645 0.04764 0.16000 0.16000 Eigenvalues --- 0.16000 0.16967 0.21643 0.28246 0.34428 Eigenvalues --- 0.42582 0.44945 0.44945 0.44982 0.47921 RFO step: Lambda=-2.30579785D-03 EMin= 1.43786623D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03980725 RMS(Int)= 0.00185885 Iteration 2 RMS(Cart)= 0.00172165 RMS(Int)= 0.00045962 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00045961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00583 0.00000 -0.01361 -0.01361 2.66828 R2 2.62024 0.00230 0.00000 0.00378 0.00390 2.62413 R3 2.62024 0.00803 0.00000 0.01569 0.01581 2.63604 R4 2.06614 -0.00267 0.00000 -0.00771 -0.00771 2.05842 R5 1.92040 -0.00169 0.00000 -0.00374 -0.00374 1.91666 R6 1.92040 -0.00142 0.00000 -0.00314 -0.00314 1.91726 R7 2.84539 0.00133 0.00000 0.00690 0.00668 2.85207 A1 2.03599 0.00434 0.00000 0.02339 0.02335 2.05934 A2 2.03599 0.00620 0.00000 0.02559 0.02529 2.06128 A3 2.07580 -0.00837 0.00000 -0.04816 -0.04816 2.02764 A4 1.98695 0.00328 0.00000 0.02726 0.02743 2.01438 A5 1.98695 0.00072 0.00000 0.00165 0.00148 1.98843 A6 1.92858 0.00295 0.00000 0.03162 0.03083 1.95941 A7 1.92858 0.00087 0.00000 0.01882 0.01802 1.94660 A8 1.88181 0.00083 0.00000 0.03140 0.02999 1.91180 D1 2.48866 -0.00023 0.00000 -0.05060 -0.05049 2.43817 D2 0.40739 -0.00370 0.00000 -0.12182 -0.12242 0.28497 D3 -2.48866 0.00152 0.00000 -0.03377 -0.03325 -2.52191 D4 1.71326 -0.00196 0.00000 -0.10499 -0.10519 1.60807 D5 -0.00000 -0.00036 0.00000 -0.06510 -0.06466 -0.06466 D6 -2.08127 -0.00383 0.00000 -0.13632 -0.13659 -2.21786 Item Value Threshold Converged? Maximum Force 0.008373 0.000002 NO RMS Force 0.003785 0.000001 NO Maximum Displacement 0.080042 0.000006 NO RMS Displacement 0.040201 0.000004 NO Predicted change in Energy=-1.233849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006099 -0.003245 -0.002197 2 7 0 0.029035 -0.011335 1.409337 3 1 0 0.976627 -0.037421 1.770032 4 1 0 -0.500638 -0.788171 1.790557 5 8 0 -0.977138 -0.768582 -0.634368 6 8 0 -1.005213 0.740400 -0.630373 7 1 0 0.958463 0.037826 -0.506622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.411994 0.000000 3 H 2.026749 1.014255 0.000000 4 H 2.018575 1.014572 1.657214 0.000000 5 O 1.388632 2.400528 3.183227 2.471375 0.000000 6 O 1.394935 2.407320 3.208527 2.907237 1.509249 7 H 1.089271 2.130058 2.277969 2.843989 2.100753 6 7 6 O 0.000000 7 H 2.089246 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130878 -0.091932 0.420133 2 7 0 1.384685 -0.065890 -0.228723 3 1 0 2.156413 -0.162046 0.422355 4 1 0 1.504283 0.781340 -0.773934 5 8 0 -0.849530 0.787095 -0.020788 6 8 0 -0.936495 -0.704047 -0.237038 7 1 0 0.149444 -0.270864 1.494447 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8443224 7.6486267 6.4634670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.0301153139 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.28D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001087 -0.002811 0.000106 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.069677516 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632332 -0.000582644 0.005966085 2 7 0.007327910 -0.004839282 -0.005288989 3 1 -0.001761173 -0.000268901 -0.001020517 4 1 -0.003479376 0.003983237 0.000411337 5 8 0.001961419 -0.001429287 -0.000142074 6 8 -0.002974822 0.001512097 -0.001279985 7 1 0.000558374 0.001624780 0.001354144 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327910 RMS 0.003082326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005837836 RMS 0.002058195 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.23D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 1.6818D-01 7.3212D-01 Trust test= 1.53D+00 RLast= 2.44D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.03760 0.05073 0.15462 0.16000 Eigenvalues --- 0.16266 0.18395 0.23027 0.29336 0.34912 Eigenvalues --- 0.40261 0.44719 0.44945 0.47554 0.48870 RFO step: Lambda=-2.60926286D-03 EMin= 5.01969265D-03 Quartic linear search produced a step of 1.74302. Iteration 1 RMS(Cart)= 0.09004322 RMS(Int)= 0.07959681 Iteration 2 RMS(Cart)= 0.05792384 RMS(Int)= 0.00637405 Iteration 3 RMS(Cart)= 0.00461613 RMS(Int)= 0.00392854 Iteration 4 RMS(Cart)= 0.00002183 RMS(Int)= 0.00392848 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00392848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66828 -0.00584 -0.02372 -0.02446 -0.04818 2.62011 R2 2.62413 -0.00098 0.00679 -0.00844 -0.00111 2.62302 R3 2.63604 0.00305 0.02755 0.00425 0.03236 2.66840 R4 2.05842 -0.00007 -0.01345 0.00455 -0.00890 2.04952 R5 1.91666 -0.00200 -0.00651 -0.00840 -0.01491 1.90176 R6 1.91726 -0.00108 -0.00547 -0.00379 -0.00926 1.90801 R7 2.85207 0.00085 0.01164 0.00484 0.01547 2.86754 A1 2.05934 0.00177 0.04070 0.00592 0.04637 2.10571 A2 2.06128 0.00054 0.04409 -0.00972 0.03299 2.09427 A3 2.02764 -0.00213 -0.08394 0.00117 -0.08270 1.94494 A4 2.01438 0.00017 0.04781 -0.01248 0.03606 2.05044 A5 1.98843 0.00098 0.00258 0.01251 0.01439 2.00283 A6 1.95941 -0.00015 0.05373 -0.00101 0.04432 2.00373 A7 1.94660 0.00192 0.03140 0.03867 0.06170 2.00830 A8 1.91180 0.00085 0.05227 0.03469 0.07521 1.98701 D1 2.43817 -0.00076 -0.08800 -0.13648 -0.22309 2.21508 D2 0.28497 -0.00320 -0.21338 -0.21021 -0.42717 -0.14221 D3 -2.52191 0.00004 -0.05796 -0.13417 -0.18896 -2.71086 D4 1.60807 -0.00239 -0.18335 -0.20790 -0.39304 1.21503 D5 -0.06466 -0.00049 -0.11270 -0.12355 -0.23336 -0.29801 D6 -2.21786 -0.00293 -0.23808 -0.19728 -0.43745 -2.65530 Item Value Threshold Converged? Maximum Force 0.005838 0.000002 NO RMS Force 0.002058 0.000001 NO Maximum Displacement 0.344648 0.000006 NO RMS Displacement 0.141405 0.000004 NO Predicted change in Energy=-2.878927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007464 -0.004604 -0.003273 2 7 0 0.094023 -0.048386 1.378814 3 1 0 1.025849 -0.195492 1.729287 4 1 0 -0.609022 -0.605791 1.841920 5 8 0 -0.908301 -0.821211 -0.672835 6 8 0 -1.079292 0.685285 -0.610849 7 1 0 0.959243 0.159671 -0.466698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.386500 0.000000 3 H 2.026312 1.006366 0.000000 4 H 2.031758 1.009673 1.689329 0.000000 5 O 1.388044 2.410638 3.146848 2.541647 0.000000 6 O 1.412058 2.423571 3.268581 2.811425 1.517436 7 H 1.084560 2.048856 2.225518 2.893978 2.119514 6 7 6 O 0.000000 7 H 2.110136 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142902 -0.056113 0.411279 2 7 0 1.389298 -0.076668 -0.195727 3 1 0 2.166022 0.055978 0.430274 4 1 0 1.457862 0.456957 -1.050118 5 8 0 -0.856016 0.788865 -0.052232 6 8 0 -0.947530 -0.719257 -0.192961 7 1 0 0.221986 -0.196439 1.483811 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9793359 7.5751603 6.4229600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9208305944 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999035 0.043601 -0.005183 -0.000743 Ang= 5.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.072766503 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775216 0.005129298 0.000234543 2 7 -0.003769163 0.000682638 0.000308345 3 1 0.000959232 -0.001951668 0.000602576 4 1 -0.001751500 0.001223054 0.001216038 5 8 0.001048006 -0.000377719 -0.001516473 6 8 0.003644105 -0.004755102 0.005132723 7 1 0.000644537 0.000049499 -0.005977752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977752 RMS 0.002714997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007001861 RMS 0.002943631 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.09D-03 DEPred=-2.88D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-01 DXNew= 2.8284D-01 2.5015D+00 Trust test= 1.07D+00 RLast= 8.34D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.03021 0.05410 0.15626 0.15981 Eigenvalues --- 0.16286 0.18972 0.23867 0.30002 0.35354 Eigenvalues --- 0.41388 0.44945 0.44975 0.48381 0.50702 RFO step: Lambda=-9.67759823D-04 EMin= 4.04378223D-03 Quartic linear search produced a step of 0.15291. Iteration 1 RMS(Cart)= 0.05905644 RMS(Int)= 0.00318876 Iteration 2 RMS(Cart)= 0.00283941 RMS(Int)= 0.00087871 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00087869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62011 0.00179 -0.00737 0.00154 -0.00583 2.61428 R2 2.62302 0.00056 -0.00017 0.00533 0.00517 2.62820 R3 2.66840 -0.00700 0.00495 -0.00822 -0.00326 2.66514 R4 2.04952 0.00314 -0.00136 0.00578 0.00442 2.05394 R5 1.90176 0.00138 -0.00228 0.00280 0.00052 1.90227 R6 1.90801 0.00110 -0.00142 0.00175 0.00033 1.90834 R7 2.86754 -0.00054 0.00237 -0.00208 0.00027 2.86781 A1 2.10571 -0.00033 0.00709 0.00558 0.01267 2.11838 A2 2.09427 -0.00624 0.00504 -0.01742 -0.01243 2.08184 A3 1.94494 0.00655 -0.01265 0.02075 0.00807 1.95301 A4 2.05044 -0.00483 0.00551 -0.01965 -0.01412 2.03633 A5 2.00283 0.00003 0.00220 -0.00174 0.00041 2.00324 A6 2.00373 0.00001 0.00678 0.01570 0.02049 2.02422 A7 2.00830 0.00091 0.00943 0.01014 0.01758 2.02588 A8 1.98701 -0.00043 0.01150 0.00650 0.01539 2.00240 D1 2.21508 -0.00026 -0.03411 -0.05985 -0.09348 2.12161 D2 -0.14221 -0.00063 -0.06532 -0.09913 -0.16497 -0.30718 D3 -2.71086 -0.00171 -0.02889 -0.06586 -0.09425 -2.80511 D4 1.21503 -0.00208 -0.06010 -0.10514 -0.16574 1.04929 D5 -0.29801 -0.00082 -0.03568 -0.06323 -0.09838 -0.39640 D6 -2.65530 -0.00119 -0.06689 -0.10251 -0.16988 -2.82519 Item Value Threshold Converged? Maximum Force 0.007002 0.000002 NO RMS Force 0.002944 0.000001 NO Maximum Displacement 0.157641 0.000006 NO RMS Displacement 0.059219 0.000004 NO Predicted change in Energy=-6.715124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000315 -0.004725 -0.006045 2 7 0 0.111984 -0.062067 1.371612 3 1 0 1.030487 -0.263043 1.731174 4 1 0 -0.642791 -0.522372 1.859700 5 8 0 -0.872425 -0.839323 -0.696802 6 8 0 -1.105822 0.655730 -0.581101 7 1 0 0.953917 0.205271 -0.482170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383416 0.000000 3 H 2.036470 1.006640 0.000000 4 H 2.040034 1.009849 1.698125 0.000000 5 O 1.390781 2.418992 3.138190 2.586289 0.000000 6 O 1.410331 2.410679 3.279417 2.749515 1.517578 7 H 1.086901 2.053492 2.263641 2.926311 2.114892 6 7 6 O 0.000000 7 H 2.110740 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142897 -0.022063 0.417667 2 7 0 1.389483 -0.079435 -0.179470 3 1 0 2.169235 0.180217 0.401814 4 1 0 1.441790 0.255369 -1.130767 5 8 0 -0.870555 0.779070 -0.097476 6 8 0 -0.929866 -0.736250 -0.155178 7 1 0 0.208581 -0.089725 1.500469 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9337853 7.5796787 6.4403854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9379693731 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999276 0.037774 0.000447 -0.004611 Ang= 4.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.073611387 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758764 0.006483302 -0.000664139 2 7 -0.003038693 0.001923623 0.001142688 3 1 0.000252070 -0.001847351 -0.000147167 4 1 -0.000598781 0.000111871 0.000023772 5 8 -0.000425971 -0.001038977 -0.001491141 6 8 0.004667153 -0.004886217 0.004638835 7 1 -0.000097014 -0.000746251 -0.003502849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483302 RMS 0.002624574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007526821 RMS 0.002371567 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.45D-04 DEPred=-6.72D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.7568D-01 1.0062D+00 Trust test= 1.26D+00 RLast= 3.35D-01 DXMaxT set to 4.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.02996 0.05388 0.13325 0.15746 Eigenvalues --- 0.16222 0.17662 0.21125 0.29011 0.34477 Eigenvalues --- 0.40266 0.44120 0.44949 0.46251 0.48970 RFO step: Lambda=-5.82374317D-04 EMin= 4.23011217D-03 Quartic linear search produced a step of 0.81411. Iteration 1 RMS(Cart)= 0.05623209 RMS(Int)= 0.00226644 Iteration 2 RMS(Cart)= 0.00207606 RMS(Int)= 0.00033425 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00033424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61428 0.00073 -0.00474 0.00373 -0.00101 2.61326 R2 2.62820 0.00193 0.00421 0.00980 0.01395 2.64215 R3 2.66514 -0.00753 -0.00266 -0.01943 -0.02214 2.64300 R4 2.05394 0.00131 0.00360 0.00071 0.00431 2.05825 R5 1.90227 0.00055 0.00042 0.00187 0.00229 1.90456 R6 1.90834 0.00041 0.00027 0.00079 0.00106 1.90939 R7 2.86781 -0.00057 0.00022 -0.00432 -0.00399 2.86381 A1 2.11838 -0.00095 0.01032 -0.00926 0.00112 2.11950 A2 2.08184 -0.00429 -0.01012 -0.01303 -0.02306 2.05878 A3 1.95301 0.00446 0.00657 0.02266 0.02921 1.98222 A4 2.03633 -0.00306 -0.01149 -0.02167 -0.03318 2.00314 A5 2.00324 0.00053 0.00034 0.00987 0.01020 2.01344 A6 2.02422 -0.00050 0.01668 -0.00781 0.00813 2.03235 A7 2.02588 -0.00033 0.01432 -0.01837 -0.00481 2.02107 A8 2.00240 0.00015 0.01253 -0.01137 0.00018 2.00259 D1 2.12161 -0.00073 -0.07610 -0.04511 -0.12092 2.00068 D2 -0.30718 0.00011 -0.13431 0.00878 -0.12561 -0.43279 D3 -2.80511 -0.00186 -0.07673 -0.05509 -0.13173 -2.93684 D4 1.04929 -0.00103 -0.13493 -0.00119 -0.13641 0.91288 D5 -0.39640 -0.00050 -0.08010 -0.02536 -0.10527 -0.50167 D6 -2.82519 0.00034 -0.13830 0.02854 -0.10996 -2.93514 Item Value Threshold Converged? Maximum Force 0.007527 0.000002 NO RMS Force 0.002372 0.000001 NO Maximum Displacement 0.135901 0.000006 NO RMS Displacement 0.056255 0.000004 NO Predicted change in Energy=-5.191978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010313 0.007380 -0.006045 2 7 0 0.124154 -0.058077 1.370585 3 1 0 1.022680 -0.334362 1.734019 4 1 0 -0.668441 -0.450456 1.859213 5 8 0 -0.834233 -0.856488 -0.709847 6 8 0 -1.126750 0.620924 -0.541554 7 1 0 0.947314 0.240551 -0.510004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.382880 0.000000 3 H 2.041935 1.007852 0.000000 4 H 2.037035 1.010408 1.699717 0.000000 5 O 1.398164 2.425730 3.113394 2.606227 0.000000 6 O 1.398613 2.383712 3.272744 2.668630 1.515465 7 H 1.089180 2.074461 2.317724 2.949804 2.101747 6 7 6 O 0.000000 7 H 2.108890 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140577 0.008464 0.427179 2 7 0 1.386807 -0.083411 -0.165128 3 1 0 2.156485 0.322468 0.343423 4 1 0 1.411625 0.070388 -1.163454 5 8 0 -0.886120 0.763738 -0.147552 6 8 0 -0.900878 -0.751311 -0.115251 7 1 0 0.176768 0.040822 1.515277 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8471681 7.6400726 6.4972875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1567482203 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.44D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999202 0.039417 0.000958 -0.006447 Ang= 4.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074274311 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605668 0.003585925 -0.001302150 2 7 0.000222272 0.003158922 0.001773326 3 1 -0.000377272 -0.001529930 -0.000695055 4 1 -0.000005462 -0.000755435 -0.000680353 5 8 -0.002060701 -0.001911394 -0.001485613 6 8 0.003159354 -0.002511052 0.001875310 7 1 -0.000332524 -0.000037035 0.000514534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585925 RMS 0.001723524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226739 RMS 0.001307202 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.63D-04 DEPred=-5.19D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.0000D-01 9.1459D-01 Trust test= 1.28D+00 RLast= 3.05D-01 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.02602 0.05261 0.13677 0.15897 Eigenvalues --- 0.16550 0.17503 0.21017 0.28731 0.34397 Eigenvalues --- 0.39084 0.42996 0.44952 0.45409 0.50124 RFO step: Lambda=-2.85184561D-04 EMin= 3.53961034D-03 Quartic linear search produced a step of 0.44677. Iteration 1 RMS(Cart)= 0.03837625 RMS(Int)= 0.00140257 Iteration 2 RMS(Cart)= 0.00122065 RMS(Int)= 0.00026140 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00026140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61326 0.00034 -0.00045 0.00157 0.00111 2.61438 R2 2.64215 0.00333 0.00623 0.01024 0.01645 2.65859 R3 2.64300 -0.00423 -0.00989 -0.01046 -0.02039 2.62261 R4 2.05825 -0.00053 0.00192 -0.00194 -0.00002 2.05824 R5 1.90456 -0.00017 0.00102 -0.00004 0.00098 1.90555 R6 1.90939 -0.00003 0.00047 0.00015 0.00062 1.91002 R7 2.86381 -0.00030 -0.00178 -0.00145 -0.00318 2.86063 A1 2.11950 -0.00031 0.00050 0.00034 0.00088 2.12038 A2 2.05878 -0.00045 -0.01030 -0.00187 -0.01213 2.04665 A3 1.98222 -0.00001 0.01305 -0.00264 0.01042 1.99264 A4 2.00314 0.00025 -0.01482 0.00308 -0.01173 1.99141 A5 2.01344 0.00051 0.00456 0.00303 0.00758 2.02102 A6 2.03235 -0.00084 0.00363 -0.01419 -0.01112 2.02123 A7 2.02107 -0.00095 -0.00215 -0.01739 -0.02010 2.00097 A8 2.00259 0.00050 0.00008 -0.00998 -0.01068 1.99190 D1 2.00068 -0.00092 -0.05403 -0.05690 -0.11072 1.88996 D2 -0.43279 0.00060 -0.05612 0.00229 -0.05395 -0.48674 D3 -2.93684 -0.00117 -0.05885 -0.05845 -0.11719 -3.05402 D4 0.91288 0.00035 -0.06095 0.00074 -0.06041 0.85246 D5 -0.50167 -0.00090 -0.04703 -0.05917 -0.10603 -0.60770 D6 -2.93514 0.00061 -0.04913 0.00002 -0.04926 -2.98440 Item Value Threshold Converged? Maximum Force 0.004227 0.000002 NO RMS Force 0.001307 0.000001 NO Maximum Displacement 0.106410 0.000006 NO RMS Displacement 0.038474 0.000004 NO Predicted change in Energy=-2.119203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016325 0.018470 -0.003642 2 7 0 0.133044 -0.040374 1.373638 3 1 0 1.010809 -0.390672 1.725257 4 1 0 -0.679087 -0.407734 1.850166 5 8 0 -0.813117 -0.872030 -0.709553 6 8 0 -1.135763 0.594772 -0.520004 7 1 0 0.942825 0.267040 -0.519497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383469 0.000000 3 H 2.036047 1.008373 0.000000 4 H 2.025303 1.010737 1.694592 0.000000 5 O 1.406868 2.434453 3.080051 2.604937 0.000000 6 O 1.387826 2.366255 3.258845 2.613671 1.513783 7 H 1.089172 2.081877 2.340113 2.949783 2.101650 6 7 6 O 0.000000 7 H 2.104266 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139955 0.017997 0.432150 2 7 0 1.387097 -0.086165 -0.157573 3 1 0 2.130111 0.424901 0.293601 4 1 0 1.384676 -0.008212 -1.165296 5 8 0 -0.897223 0.755466 -0.167583 6 8 0 -0.881420 -0.756704 -0.099537 7 1 0 0.164944 0.088387 1.518757 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8033359 7.6826942 6.5301294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3132158248 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.47D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999857 0.016263 -0.000010 -0.004654 Ang= 1.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074571080 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269217 0.001145219 -0.001802570 2 7 0.001067987 0.003040851 0.001655777 3 1 0.000043771 -0.001304512 -0.000187598 4 1 -0.000122021 -0.001167248 -0.000099505 5 8 -0.001242895 -0.001267924 -0.000700763 6 8 0.000487284 -0.000413632 -0.000105056 7 1 0.000035090 -0.000032753 0.001239715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040851 RMS 0.001123146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898793 RMS 0.000806409 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.97D-04 DEPred=-2.12D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.3454D+00 6.5736D-01 Trust test= 1.40D+00 RLast= 2.19D-01 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.01736 0.05210 0.15440 0.15964 Eigenvalues --- 0.16546 0.18154 0.21797 0.29015 0.34477 Eigenvalues --- 0.37753 0.43664 0.44959 0.46106 0.50802 RFO step: Lambda=-1.30946385D-04 EMin= 3.46162807D-03 Quartic linear search produced a step of 0.51357. Iteration 1 RMS(Cart)= 0.02014371 RMS(Int)= 0.00091188 Iteration 2 RMS(Cart)= 0.00065919 RMS(Int)= 0.00058837 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00058837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00142 0.00057 0.00687 0.00744 2.62182 R2 2.65859 0.00190 0.00845 0.00283 0.01126 2.66986 R3 2.62261 -0.00053 -0.01047 -0.00159 -0.01208 2.61054 R4 2.05824 -0.00056 -0.00001 -0.00019 -0.00020 2.05803 R5 1.90555 0.00043 0.00051 0.00240 0.00290 1.90845 R6 1.91002 0.00048 0.00032 0.00215 0.00247 1.91248 R7 2.86063 -0.00002 -0.00163 -0.00049 -0.00210 2.85853 A1 2.12038 -0.00001 0.00045 -0.00279 -0.00232 2.11806 A2 2.04665 0.00106 -0.00623 0.00311 -0.00310 2.04355 A3 1.99264 -0.00128 0.00535 -0.00186 0.00347 1.99612 A4 1.99141 0.00092 -0.00603 0.00057 -0.00546 1.98595 A5 2.02102 0.00029 0.00389 0.00278 0.00666 2.02768 A6 2.02123 -0.00064 -0.00571 -0.01203 -0.01896 2.00227 A7 2.00097 -0.00052 -0.01033 -0.01046 -0.02201 1.97896 A8 1.99190 0.00003 -0.00549 -0.01313 -0.02043 1.97148 D1 1.88996 -0.00082 -0.05686 -0.01635 -0.07278 1.81719 D2 -0.48674 0.00048 -0.02770 0.03113 0.00304 -0.48370 D3 -3.05402 -0.00072 -0.06018 -0.01651 -0.07631 -3.13033 D4 0.85246 0.00058 -0.03103 0.03097 -0.00049 0.85197 D5 -0.60770 -0.00053 -0.05446 -0.01009 -0.06413 -0.67183 D6 -2.98440 0.00077 -0.02530 0.03739 0.01169 -2.97271 Item Value Threshold Converged? Maximum Force 0.001899 0.000002 NO RMS Force 0.000806 0.000001 NO Maximum Displacement 0.057146 0.000006 NO RMS Displacement 0.020332 0.000004 NO Predicted change in Energy=-1.095670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018731 0.029274 -0.001434 2 7 0 0.137205 -0.018972 1.380062 3 1 0 1.000574 -0.420913 1.716147 4 1 0 -0.680353 -0.398402 1.840344 5 8 0 -0.805001 -0.880841 -0.700887 6 8 0 -1.138237 0.582861 -0.514594 7 1 0 0.942118 0.276465 -0.523272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.387406 0.000000 3 H 2.028982 1.009909 0.000000 4 H 2.015880 1.012041 1.685660 0.000000 5 O 1.412826 2.441500 3.051834 2.589622 0.000000 6 O 1.381436 2.361922 3.249350 2.591962 1.512671 7 H 1.089065 2.087546 2.346220 2.945257 2.103172 6 7 6 O 0.000000 7 H 2.102815 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139303 0.012673 0.435625 2 7 0 1.390327 -0.090576 -0.155283 3 1 0 2.107295 0.478351 0.271560 4 1 0 1.366686 -0.005118 -1.163433 5 8 0 -0.899964 0.755188 -0.168257 6 8 0 -0.875338 -0.755801 -0.101326 7 1 0 0.160334 0.089656 1.521763 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7647162 7.6918830 6.5371203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3192798306 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000274 -0.000028 -0.001569 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074700170 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181417 -0.001377299 -0.000976717 2 7 0.001068784 0.001570807 0.000256911 3 1 0.000115419 -0.000612461 0.000003116 4 1 -0.000120052 -0.000568200 0.000187511 5 8 -0.000170018 -0.000297442 0.000116699 6 8 -0.001117052 0.000922320 -0.000930357 7 1 0.000041502 0.000362275 0.001342836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570807 RMS 0.000766925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553382 RMS 0.000651605 Search for a local minimum. Step number 7 out of a maximum of 50 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 5 6 7 DE= -1.29D-04 DEPred=-1.10D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.3454D+00 3.9216D-01 Trust test= 1.18D+00 RLast= 1.31D-01 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.01511 0.05332 0.15941 0.16021 Eigenvalues --- 0.16239 0.18638 0.22003 0.29267 0.34901 Eigenvalues --- 0.38598 0.43995 0.44944 0.47621 0.50299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-4.85633503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35437 -0.35437 Iteration 1 RMS(Cart)= 0.00818168 RMS(Int)= 0.00023965 Iteration 2 RMS(Cart)= 0.00009333 RMS(Int)= 0.00021418 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62182 0.00052 0.00264 -0.00110 0.00153 2.62335 R2 2.66986 0.00010 0.00399 -0.00233 0.00166 2.67151 R3 2.61054 0.00153 -0.00428 0.00464 0.00036 2.61090 R4 2.05803 -0.00053 -0.00007 -0.00115 -0.00122 2.05681 R5 1.90845 0.00034 0.00103 -0.00003 0.00099 1.90944 R6 1.91248 0.00040 0.00087 0.00028 0.00116 1.91364 R7 2.85853 0.00023 -0.00074 0.00164 0.00090 2.85943 A1 2.11806 0.00028 -0.00082 0.00260 0.00178 2.11983 A2 2.04355 0.00117 -0.00110 0.00382 0.00271 2.04626 A3 1.99612 -0.00155 0.00123 -0.00836 -0.00713 1.98898 A4 1.98595 0.00107 -0.00193 0.00743 0.00550 1.99146 A5 2.02768 0.00010 0.00236 -0.00112 0.00123 2.02890 A6 2.00227 -0.00031 -0.00672 -0.00139 -0.00854 1.99373 A7 1.97896 -0.00000 -0.00780 0.00232 -0.00592 1.97304 A8 1.97148 -0.00013 -0.00724 0.00005 -0.00786 1.96362 D1 1.81719 -0.00037 -0.02579 -0.00115 -0.02678 1.79040 D2 -0.48370 0.00013 0.00108 -0.00218 -0.00125 -0.48494 D3 -3.13033 -0.00002 -0.02704 0.00204 -0.02485 3.12800 D4 0.85197 0.00048 -0.00017 0.00101 0.00068 0.85265 D5 -0.67183 -0.00039 -0.02273 -0.00622 -0.02879 -0.70062 D6 -2.97271 0.00011 0.00414 -0.00725 -0.00325 -2.97597 Item Value Threshold Converged? Maximum Force 0.001553 0.000002 NO RMS Force 0.000652 0.000001 NO Maximum Displacement 0.022647 0.000006 NO RMS Displacement 0.008196 0.000004 NO Predicted change in Energy=-2.408233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018112 0.030763 -0.000826 2 7 0 0.139513 -0.012029 1.381410 3 1 0 0.997521 -0.432897 1.709541 4 1 0 -0.679174 -0.393103 1.839673 5 8 0 -0.803061 -0.884756 -0.698004 6 8 0 -1.140019 0.579286 -0.517307 7 1 0 0.942144 0.282208 -0.518121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.388217 0.000000 3 H 2.024741 1.010434 0.000000 4 H 2.013283 1.012654 1.682207 0.000000 5 O 1.413704 2.444190 3.040156 2.587832 0.000000 6 O 1.381629 2.364737 3.248452 2.590998 1.513146 7 H 1.088417 2.083029 2.340282 2.940052 2.107108 6 7 6 O 0.000000 7 H 2.103249 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139733 0.010310 0.434962 2 7 0 1.392280 -0.092971 -0.154618 3 1 0 2.098441 0.494613 0.266167 4 1 0 1.364369 -0.003931 -1.162964 5 8 0 -0.899356 0.756930 -0.166213 6 8 0 -0.877383 -0.754723 -0.102715 7 1 0 0.166739 0.080595 1.520772 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7561528 7.6854300 6.5277206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2724270294 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001188 -0.000261 0.000263 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074730377 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107493 -0.001106915 -0.001031359 2 7 0.000179228 0.000680043 0.000336861 3 1 0.000213464 -0.000255063 0.000173151 4 1 -0.000060589 -0.000332714 0.000252315 5 8 0.000377639 0.000357468 0.000371576 6 8 -0.000722542 0.000562460 -0.000438362 7 1 0.000120293 0.000094720 0.000335819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106915 RMS 0.000478215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941924 RMS 0.000361553 Search for a local minimum. Step number 8 out of a maximum of 50 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 5 6 7 8 DE= -3.02D-05 DEPred=-2.41D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 1.3454D+00 1.4847D-01 Trust test= 1.25D+00 RLast= 4.95D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00470 0.01282 0.05282 0.13710 0.15921 Eigenvalues --- 0.16317 0.17627 0.21344 0.29007 0.34595 Eigenvalues --- 0.38413 0.44035 0.44915 0.45907 0.51695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.55633477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33625 0.96134 -0.29760 Iteration 1 RMS(Cart)= 0.00334989 RMS(Int)= 0.00020310 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00020258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 0.00079 0.00120 0.00091 0.00210 2.62545 R2 2.67151 -0.00069 0.00225 -0.00359 -0.00134 2.67017 R3 2.61090 0.00094 -0.00384 0.00554 0.00171 2.61261 R4 2.05681 -0.00004 0.00075 -0.00106 -0.00031 2.05650 R5 1.90944 0.00034 0.00020 0.00063 0.00083 1.91028 R6 1.91364 0.00029 -0.00004 0.00083 0.00080 1.91444 R7 2.85943 0.00010 -0.00122 0.00182 0.00061 2.86004 A1 2.11983 0.00011 -0.00187 0.00221 0.00034 2.12018 A2 2.04626 0.00030 -0.00272 0.00439 0.00167 2.04793 A3 1.98898 -0.00047 0.00577 -0.00912 -0.00335 1.98563 A4 1.99146 0.00029 -0.00528 0.00846 0.00318 1.99464 A5 2.02890 0.00004 0.00117 -0.00131 -0.00014 2.02876 A6 1.99373 -0.00001 0.00003 -0.00332 -0.00370 1.99004 A7 1.97304 0.00017 -0.00262 0.00147 -0.00156 1.97148 A8 1.96362 -0.00020 -0.00086 -0.00306 -0.00455 1.95907 D1 1.79040 -0.00010 -0.00388 0.00272 -0.00100 1.78940 D2 -0.48494 0.00004 0.00174 0.00886 0.01046 -0.47449 D3 3.12800 0.00008 -0.00621 0.00630 0.00023 3.12823 D4 0.85265 0.00023 -0.00060 0.01243 0.01169 0.86434 D5 -0.70062 -0.00008 0.00002 -0.00250 -0.00234 -0.70296 D6 -2.97597 0.00006 0.00564 0.00363 0.00912 -2.96685 Item Value Threshold Converged? Maximum Force 0.000942 0.000002 NO RMS Force 0.000362 0.000001 NO Maximum Displacement 0.008000 0.000006 NO RMS Displacement 0.003351 0.000004 NO Predicted change in Energy=-7.025363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017282 0.030648 -0.001033 2 7 0 0.138997 -0.009152 1.382383 3 1 0 0.997514 -0.432036 1.707936 4 1 0 -0.677299 -0.397336 1.839873 5 8 0 -0.804756 -0.884678 -0.696004 6 8 0 -1.139526 0.580894 -0.521050 7 1 0 0.942824 0.281131 -0.515739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389330 0.000000 3 H 2.023736 1.010875 0.000000 4 H 2.013592 1.013076 1.680360 0.000000 5 O 1.412994 2.444771 3.038418 2.585424 0.000000 6 O 1.382531 2.367664 3.249822 2.597027 1.513467 7 H 1.088252 2.081651 2.335878 2.938372 2.108469 6 7 6 O 0.000000 7 H 2.103823 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139562 0.008023 0.434444 2 7 0 1.393314 -0.094515 -0.155328 3 1 0 2.097708 0.492142 0.270737 4 1 0 1.365808 0.009246 -1.162701 5 8 0 -0.897740 0.758664 -0.163129 6 8 0 -0.880217 -0.753598 -0.105350 7 1 0 0.169573 0.071548 1.520426 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7520146 7.6776171 6.5203460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2295499068 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002518 -0.000029 0.000619 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074737926 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262070 -0.000790680 -0.000603666 2 7 -0.000108186 0.000114123 0.000113789 3 1 0.000115661 -0.000032292 0.000098188 4 1 -0.000017561 -0.000058354 0.000126841 5 8 0.000511471 0.000511057 0.000370475 6 8 -0.000328398 0.000243918 -0.000078707 7 1 0.000089082 0.000012228 -0.000026920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790680 RMS 0.000307229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823376 RMS 0.000224111 Search for a local minimum. Step number 9 out of a maximum of 50 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 5 6 7 8 9 DE= -7.55D-06 DEPred=-7.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.3454D+00 6.0575D-02 Trust test= 1.07D+00 RLast= 2.02D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00411 0.01471 0.05173 0.11873 0.15913 Eigenvalues --- 0.16179 0.17397 0.21718 0.28997 0.34322 Eigenvalues --- 0.38782 0.42682 0.44839 0.45019 0.53550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.80027702D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61587 -0.78240 0.07594 0.09060 Iteration 1 RMS(Cart)= 0.00375069 RMS(Int)= 0.00009083 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00009001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 0.00034 0.00037 0.00025 0.00061 2.62607 R2 2.67017 -0.00082 -0.00212 -0.00115 -0.00327 2.66690 R3 2.61261 0.00039 0.00208 -0.00003 0.00205 2.61466 R4 2.05650 0.00009 0.00003 0.00013 0.00016 2.05666 R5 1.91028 0.00014 0.00008 0.00007 0.00015 1.91043 R6 1.91444 0.00009 0.00007 0.00000 0.00008 1.91452 R7 2.86004 0.00002 0.00041 0.00005 0.00047 2.86050 A1 2.12018 0.00006 0.00013 0.00036 0.00049 2.12066 A2 2.04793 -0.00014 0.00086 -0.00074 0.00012 2.04805 A3 1.98563 -0.00002 -0.00119 0.00005 -0.00114 1.98449 A4 1.99464 -0.00003 0.00154 -0.00030 0.00124 1.99588 A5 2.02876 0.00006 -0.00090 0.00040 -0.00049 2.02827 A6 1.99004 0.00005 0.00086 0.00004 0.00109 1.99112 A7 1.97148 0.00013 0.00202 0.00002 0.00222 1.97370 A8 1.95907 -0.00009 0.00035 -0.00005 0.00059 1.95966 D1 1.78940 -0.00000 0.01044 -0.00005 0.01032 1.79972 D2 -0.47449 -0.00003 0.00637 -0.00005 0.00639 -0.46810 D3 3.12823 0.00010 0.01119 0.00010 0.01123 3.13946 D4 0.86434 0.00007 0.00713 0.00011 0.00730 0.87164 D5 -0.70296 -0.00000 0.00917 -0.00011 0.00899 -0.69396 D6 -2.96685 -0.00003 0.00510 -0.00010 0.00507 -2.96178 Item Value Threshold Converged? Maximum Force 0.000823 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.009993 0.000006 NO RMS Displacement 0.003751 0.000004 NO Predicted change in Energy=-2.328620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016601 0.029127 -0.001684 2 7 0 0.137763 -0.010444 1.382113 3 1 0 0.999053 -0.426747 1.709073 4 1 0 -0.676356 -0.401497 1.841131 5 8 0 -0.806377 -0.882934 -0.696320 6 8 0 -1.138961 0.583573 -0.522896 7 1 0 0.943314 0.278394 -0.515050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389655 0.000000 3 H 2.024778 1.010957 0.000000 4 H 2.015339 1.013118 1.680795 0.000000 5 O 1.411264 2.443875 3.041973 2.585990 0.000000 6 O 1.383617 2.368953 3.251697 2.602496 1.513714 7 H 1.088337 2.081242 2.333892 2.938906 2.107834 6 7 6 O 0.000000 7 H 2.104535 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139150 0.008616 0.433909 2 7 0 1.393190 -0.094992 -0.155829 3 1 0 2.101042 0.483646 0.275629 4 1 0 1.368909 0.014417 -1.162730 5 8 0 -0.896584 0.759067 -0.162535 6 8 0 -0.881844 -0.753507 -0.105661 7 1 0 0.170237 0.070707 1.520028 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7539678 7.6747909 6.5179351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2187525511 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000551 0.000073 0.000442 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074740792 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165375 -0.000263401 -0.000185215 2 7 -0.000039720 0.000068265 0.000072218 3 1 -0.000022690 -0.000029039 -0.000017001 4 1 0.000013893 -0.000006994 -0.000017511 5 8 0.000198689 0.000223055 0.000161490 6 8 -0.000010660 -0.000008030 0.000035417 7 1 0.000025864 0.000016144 -0.000049397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263401 RMS 0.000112291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325973 RMS 0.000078312 Search for a local minimum. Step number 10 out of a maximum of 50 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 5 6 7 8 9 10 DE= -2.87D-06 DEPred=-2.33D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.3454D+00 6.4248D-02 Trust test= 1.23D+00 RLast= 2.14D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00456 0.01395 0.05058 0.12120 0.15905 Eigenvalues --- 0.16312 0.17289 0.21820 0.29087 0.33452 Eigenvalues --- 0.36673 0.39808 0.44655 0.44972 0.52471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.04580724D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.99296 0.13279 -0.09852 -0.02723 0.00000 Iteration 1 RMS(Cart)= 0.00040221 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 0.00003 0.00030 0.00006 0.00036 2.62643 R2 2.66690 -0.00033 -0.00010 -0.00078 -0.00088 2.66603 R3 2.61466 0.00001 0.00021 -0.00005 0.00016 2.61482 R4 2.05666 0.00005 -0.00007 0.00016 0.00009 2.05675 R5 1.91043 -0.00001 0.00013 -0.00004 0.00009 1.91052 R6 1.91452 -0.00002 0.00013 -0.00007 0.00006 1.91458 R7 2.86050 -0.00002 0.00010 -0.00006 0.00004 2.86054 A1 2.12066 -0.00002 0.00009 0.00003 0.00011 2.12078 A2 2.04805 -0.00010 0.00028 -0.00054 -0.00026 2.04779 A3 1.98449 0.00005 -0.00061 0.00043 -0.00018 1.98431 A4 1.99588 -0.00003 0.00054 -0.00023 0.00031 1.99619 A5 2.02827 0.00002 0.00002 -0.00006 -0.00004 2.02823 A6 1.99112 -0.00002 -0.00071 0.00005 -0.00066 1.99047 A7 1.97370 -0.00002 -0.00037 -0.00016 -0.00053 1.97317 A8 1.95966 0.00000 -0.00079 0.00002 -0.00078 1.95888 D1 1.79972 -0.00003 -0.00093 0.00004 -0.00088 1.79883 D2 -0.46810 0.00000 0.00124 0.00011 0.00134 -0.46676 D3 3.13946 -0.00000 -0.00073 -0.00000 -0.00073 3.13873 D4 0.87164 0.00003 0.00144 0.00006 0.00150 0.87314 D5 -0.69396 -0.00003 -0.00114 -0.00023 -0.00137 -0.69533 D6 -2.96178 -0.00000 0.00102 -0.00017 0.00086 -2.96092 Item Value Threshold Converged? Maximum Force 0.000326 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.001071 0.000006 NO RMS Displacement 0.000402 0.000004 NO Predicted change in Energy=-2.473087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 0.029020 -0.001754 2 7 0 0.137721 -0.009877 1.382256 3 1 0 0.998812 -0.427002 1.708841 4 1 0 -0.676224 -0.401801 1.840909 5 8 0 -0.806214 -0.882897 -0.695859 6 8 0 -1.138993 0.583648 -0.522975 7 1 0 0.943358 0.278381 -0.515052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389846 0.000000 3 H 2.024568 1.011004 0.000000 4 H 2.015190 1.013150 1.680423 0.000000 5 O 1.410801 2.443713 3.041141 2.585255 0.000000 6 O 1.383701 2.369003 3.251558 2.602540 1.513733 7 H 1.088383 2.081327 2.333740 2.938750 2.107667 6 7 6 O 0.000000 7 H 2.104623 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138978 0.008831 0.433896 2 7 0 1.393210 -0.095412 -0.155771 3 1 0 2.100606 0.484014 0.275489 4 1 0 1.368682 0.014945 -1.162594 5 8 0 -0.896215 0.759118 -0.162598 6 8 0 -0.882007 -0.753477 -0.105645 7 1 0 0.170155 0.070815 1.520065 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7527537 7.6757783 6.5184499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2224426337 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000021 0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741079 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063799 -0.000092942 -0.000064982 2 7 -0.000021746 -0.000021667 0.000029886 3 1 -0.000013640 -0.000002953 -0.000009571 4 1 -0.000003397 0.000018838 -0.000013134 5 8 0.000099490 0.000120639 0.000087427 6 8 -0.000000739 -0.000027128 0.000017156 7 1 0.000003830 0.000005213 -0.000046781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120639 RMS 0.000051153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165769 RMS 0.000042284 Search for a local minimum. Step number 11 out of a maximum of 50 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 5 6 7 8 9 10 11 DE= -2.87D-07 DEPred=-2.47D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.23D-03 DXMaxT set to 8.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00473 0.01572 0.05073 0.12567 0.15904 Eigenvalues --- 0.16334 0.17016 0.21718 0.25190 0.29098 Eigenvalues --- 0.34813 0.39639 0.44538 0.44959 0.47521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.73751954D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.87400 -0.98500 -0.05045 0.16145 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00078239 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 0.00000 -0.00009 0.00021 0.00012 2.62655 R2 2.66603 -0.00017 -0.00019 -0.00047 -0.00066 2.66537 R3 2.61482 -0.00000 -0.00036 0.00042 0.00006 2.61487 R4 2.05675 0.00003 0.00011 -0.00002 0.00009 2.05684 R5 1.91052 -0.00001 -0.00007 0.00007 -0.00001 1.91051 R6 1.91458 -0.00001 -0.00008 0.00008 -0.00001 1.91457 R7 2.86054 -0.00002 -0.00012 0.00001 -0.00011 2.86043 A1 2.12078 -0.00003 -0.00001 -0.00009 -0.00010 2.12068 A2 2.04779 -0.00005 -0.00051 0.00025 -0.00026 2.04754 A3 1.98431 0.00006 0.00051 -0.00025 0.00026 1.98456 A4 1.99619 -0.00002 -0.00038 0.00029 -0.00009 1.99609 A5 2.02823 -0.00000 0.00004 -0.00006 -0.00002 2.02821 A6 1.99047 -0.00000 -0.00010 0.00007 -0.00003 1.99044 A7 1.97317 -0.00001 -0.00046 0.00015 -0.00031 1.97285 A8 1.95888 0.00001 -0.00001 -0.00003 -0.00004 1.95884 D1 1.79883 -0.00001 -0.00176 -0.00008 -0.00184 1.79700 D2 -0.46676 -0.00001 -0.00122 -0.00023 -0.00146 -0.46822 D3 3.13873 -0.00001 -0.00192 0.00004 -0.00188 3.13685 D4 0.87314 -0.00001 -0.00139 -0.00012 -0.00150 0.87163 D5 -0.69533 -0.00001 -0.00182 -0.00009 -0.00191 -0.69724 D6 -2.96092 -0.00001 -0.00129 -0.00024 -0.00153 -2.96245 Item Value Threshold Converged? Maximum Force 0.000166 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.002019 0.000006 NO RMS Displacement 0.000782 0.000004 NO Predicted change in Energy=-7.170435D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016702 0.029085 -0.001803 2 7 0 0.137947 -0.009798 1.382263 3 1 0 0.998504 -0.428071 1.708780 4 1 0 -0.676481 -0.400900 1.840753 5 8 0 -0.805554 -0.883017 -0.695590 6 8 0 -1.139317 0.583234 -0.522624 7 1 0 0.943234 0.278939 -0.515414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389910 0.000000 3 H 2.024604 1.011001 0.000000 4 H 2.015043 1.013147 1.680395 0.000000 5 O 1.410452 2.443395 3.040164 2.584981 0.000000 6 O 1.383732 2.368899 3.251488 2.601592 1.513673 7 H 1.088432 2.081594 2.334514 2.938907 2.107336 6 7 6 O 0.000000 7 H 2.104677 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138841 0.009254 0.434001 2 7 0 1.393151 -0.095685 -0.155527 3 1 0 2.100190 0.485283 0.274234 4 1 0 1.368208 0.012507 -1.162572 5 8 0 -0.895865 0.759023 -0.163163 6 8 0 -0.882033 -0.753478 -0.105231 7 1 0 0.169679 0.072118 1.520179 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7519398 7.6774236 6.5197104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2299305016 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000452 0.000027 0.000049 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741189 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030687 -0.000013305 0.000007634 2 7 -0.000011146 0.000012170 0.000006817 3 1 0.000000482 0.000001433 -0.000003293 4 1 -0.000000111 -0.000001330 -0.000004447 5 8 -0.000016353 -0.000003848 -0.000010864 6 8 0.000004189 -0.000001955 0.000007962 7 1 -0.000007747 0.000006835 -0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030687 RMS 0.000010087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017871 RMS 0.000007593 Search for a local minimum. Step number 12 out of a maximum of 50 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 5 6 7 8 9 10 11 12 DE= -1.10D-07 DEPred=-7.17D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.24D-03 DXMaxT set to 8.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00424 0.01435 0.04852 0.12331 0.15862 Eigenvalues --- 0.16223 0.17297 0.21657 0.24594 0.29223 Eigenvalues --- 0.34959 0.39898 0.44595 0.44982 0.47603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-6.60558249D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.95387 0.13482 -0.08825 -0.00044 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007240 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 -0.00000 0.00003 -0.00001 0.00001 2.62656 R2 2.66537 0.00002 -0.00005 0.00009 0.00004 2.66541 R3 2.61487 -0.00001 0.00001 -0.00004 -0.00002 2.61485 R4 2.05684 -0.00000 0.00000 -0.00001 -0.00001 2.05683 R5 1.91051 -0.00000 0.00001 -0.00000 0.00000 1.91052 R6 1.91457 -0.00000 0.00001 -0.00000 0.00000 1.91457 R7 2.86043 -0.00000 0.00001 -0.00003 -0.00002 2.86040 A1 2.12068 0.00001 0.00001 0.00002 0.00003 2.12071 A2 2.04754 -0.00002 -0.00001 -0.00011 -0.00012 2.04742 A3 1.98456 0.00001 -0.00003 0.00011 0.00008 1.98464 A4 1.99609 -0.00000 0.00003 0.00000 0.00004 1.99613 A5 2.02821 -0.00000 -0.00000 -0.00007 -0.00007 2.02813 A6 1.99044 -0.00000 -0.00006 0.00001 -0.00005 1.99039 A7 1.97285 -0.00001 -0.00003 -0.00004 -0.00007 1.97278 A8 1.95884 0.00000 -0.00007 0.00004 -0.00003 1.95881 D1 1.79700 0.00001 0.00001 0.00011 0.00012 1.79712 D2 -0.46822 0.00001 0.00019 0.00008 0.00027 -0.46794 D3 3.13685 -0.00000 0.00003 0.00002 0.00005 3.13690 D4 0.87163 0.00000 0.00021 -0.00000 0.00020 0.87184 D5 -0.69724 -0.00001 -0.00003 -0.00009 -0.00012 -0.69736 D6 -2.96245 -0.00001 0.00015 -0.00012 0.00003 -2.96242 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.190454D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016745 0.029031 -0.001803 2 7 0 0.137936 -0.009753 1.382278 3 1 0 0.998490 -0.428023 1.708811 4 1 0 -0.676492 -0.400952 1.840689 5 8 0 -0.805609 -0.883016 -0.695592 6 8 0 -1.139262 0.583238 -0.522554 7 1 0 0.943229 0.278947 -0.515464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389917 0.000000 3 H 2.024579 1.011003 0.000000 4 H 2.015004 1.013148 1.680383 0.000000 5 O 1.410476 2.443442 3.040222 2.584914 0.000000 6 O 1.383719 2.368809 3.251403 2.601482 1.513661 7 H 1.088429 2.081650 2.334579 2.938914 2.107377 6 7 6 O 0.000000 7 H 2.104616 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138847 0.009304 0.434025 2 7 0 1.393145 -0.095659 -0.155542 3 1 0 2.100173 0.485316 0.274233 4 1 0 1.368120 0.012682 -1.162570 5 8 0 -0.895948 0.758977 -0.163160 6 8 0 -0.881928 -0.753510 -0.105243 7 1 0 0.169624 0.072053 1.520208 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7519087 7.6774990 6.5198333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2302768734 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000002 -0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741193 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010610 0.000006833 0.000007392 2 7 0.000002550 -0.000003973 -0.000002132 3 1 0.000000512 -0.000000106 0.000000903 4 1 -0.000000515 0.000000664 -0.000000734 5 8 -0.000001221 -0.000002492 -0.000000360 6 8 -0.000010505 0.000002548 -0.000005905 7 1 -0.000001430 -0.000003473 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010610 RMS 0.000004458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011762 RMS 0.000003212 Search for a local minimum. Step number 13 out of a maximum of 50 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 5 6 7 8 9 10 11 12 13 DE= -3.76D-09 DEPred=-5.19D-09 R= 7.24D-01 Trust test= 7.24D-01 RLast= 4.34D-04 DXMaxT set to 8.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00408 0.01500 0.05914 0.11691 0.15809 Eigenvalues --- 0.16257 0.17416 0.22720 0.24025 0.29449 Eigenvalues --- 0.35024 0.40926 0.44573 0.44985 0.50095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.06064925D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.79442 0.20558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 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 2.62656 -0.00000 -0.00000 -0.00001 -0.00001 2.62655 R2 2.66541 0.00000 -0.00001 0.00002 0.00001 2.66543 R3 2.61485 0.00001 0.00001 0.00001 0.00002 2.61487 R4 2.05683 -0.00000 0.00000 -0.00001 -0.00001 2.05683 R5 1.91052 0.00000 -0.00000 -0.00000 -0.00000 1.91052 R6 1.91457 -0.00000 -0.00000 -0.00000 -0.00000 1.91457 R7 2.86040 0.00000 0.00000 -0.00001 -0.00000 2.86040 A1 2.12071 -0.00000 -0.00001 -0.00001 -0.00001 2.12069 A2 2.04742 0.00000 0.00002 -0.00001 0.00002 2.04744 A3 1.98464 -0.00000 -0.00002 0.00002 0.00000 1.98465 A4 1.99613 0.00000 -0.00001 -0.00001 -0.00002 1.99611 A5 2.02813 -0.00000 0.00002 0.00000 0.00002 2.02815 A6 1.99039 0.00000 0.00001 0.00001 0.00002 1.99040 A7 1.97278 -0.00000 0.00002 -0.00002 -0.00000 1.97278 A8 1.95881 0.00000 0.00001 0.00001 0.00001 1.95883 D1 1.79712 -0.00000 -0.00002 0.00001 -0.00002 1.79710 D2 -0.46794 -0.00000 -0.00006 0.00000 -0.00005 -0.46800 D3 3.13690 -0.00000 -0.00001 -0.00001 -0.00002 3.13688 D4 0.87184 -0.00000 -0.00004 -0.00002 -0.00006 0.87178 D5 -0.69736 0.00000 0.00003 0.00001 0.00004 -0.69733 D6 -2.96242 0.00000 -0.00001 0.00001 -0.00000 -2.96242 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.114361D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016746 0.029048 -0.001798 2 7 0 0.137942 -0.009762 1.382276 3 1 0 0.998494 -0.428031 1.708815 4 1 0 -0.676495 -0.400943 1.840684 5 8 0 -0.805602 -0.883015 -0.695589 6 8 0 -1.139278 0.583234 -0.522560 7 1 0 0.943230 0.278942 -0.515462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389912 0.000000 3 H 2.024585 1.011002 0.000000 4 H 2.014997 1.013147 1.680390 0.000000 5 O 1.410483 2.443434 3.040219 2.584906 0.000000 6 O 1.383729 2.368826 3.251424 2.601479 1.513659 7 H 1.088426 2.081646 2.334582 2.938907 2.107369 6 7 6 O 0.000000 7 H 2.104633 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138854 0.009293 0.434028 2 7 0 1.393146 -0.095663 -0.155542 3 1 0 2.100184 0.485310 0.274216 4 1 0 1.368109 0.012643 -1.162573 5 8 0 -0.895935 0.758984 -0.163163 6 8 0 -0.881948 -0.753503 -0.105240 7 1 0 0.169633 0.072079 1.520206 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7519028 7.6774665 6.5198133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2300880871 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741194 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004567 -0.000000472 0.000002322 2 7 0.000000160 0.000000144 -0.000000840 3 1 0.000000274 -0.000000146 0.000000077 4 1 -0.000000219 -0.000000048 0.000000203 5 8 -0.000000894 -0.000000971 -0.000000210 6 8 -0.000003050 0.000001533 -0.000001382 7 1 -0.000000838 -0.000000039 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004567 RMS 0.000001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003357 RMS 0.000000839 Search for a local minimum. Step number 14 out of a maximum of 50 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 5 6 7 8 9 10 11 12 13 14 DE= -4.55D-10 DEPred=-4.11D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-04 DXMaxT set to 8.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00406 0.01531 0.06389 0.11192 0.15791 Eigenvalues --- 0.16285 0.17508 0.22498 0.24059 0.29501 Eigenvalues --- 0.33422 0.36257 0.44543 0.45028 0.47057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.15234292D-11. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.05963834D-03 Quartic linear search produced a step of 0.15018. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 -0.00000 -0.00000 -0.00000 -0.00000 2.62655 R2 2.66543 0.00000 0.00000 0.00000 0.00000 2.66543 R3 2.61487 0.00000 0.00000 0.00001 0.00001 2.61488 R4 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05682 R5 1.91052 0.00000 -0.00000 0.00000 0.00000 1.91052 R6 1.91457 0.00000 -0.00000 0.00000 0.00000 1.91457 R7 2.86040 0.00000 -0.00000 0.00000 -0.00000 2.86040 A1 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A2 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 A3 1.98465 0.00000 0.00000 0.00000 0.00001 1.98465 A4 1.99611 0.00000 -0.00000 0.00000 0.00000 1.99611 A5 2.02815 -0.00000 0.00000 -0.00001 -0.00000 2.02815 A6 1.99040 0.00000 0.00000 0.00000 0.00000 1.99041 A7 1.97278 -0.00000 -0.00000 -0.00000 -0.00000 1.97278 A8 1.95883 -0.00000 0.00000 -0.00000 0.00000 1.95883 D1 1.79710 0.00000 -0.00000 0.00000 -0.00000 1.79710 D2 -0.46800 0.00000 -0.00001 0.00000 -0.00001 -0.46800 D3 3.13688 -0.00000 -0.00000 -0.00000 -0.00001 3.13687 D4 0.87178 -0.00000 -0.00001 -0.00000 -0.00001 0.87177 D5 -0.69733 -0.00000 0.00001 -0.00001 -0.00001 -0.69733 D6 -2.96242 -0.00000 -0.00000 -0.00001 -0.00001 -2.96243 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.475834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016749 0.029048 -0.001797 2 7 0 0.137944 -0.009764 1.382276 3 1 0 0.998493 -0.428035 1.708817 4 1 0 -0.676497 -0.400939 1.840681 5 8 0 -0.805601 -0.883016 -0.695587 6 8 0 -1.139281 0.583232 -0.522560 7 1 0 0.943229 0.278946 -0.515465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389911 0.000000 3 H 2.024586 1.011002 0.000000 4 H 2.014995 1.013147 1.680391 0.000000 5 O 1.410485 2.443432 3.040218 2.584903 0.000000 6 O 1.383734 2.368829 3.251429 2.601475 1.513659 7 H 1.088425 2.081647 2.334589 2.938908 2.107369 6 7 6 O 0.000000 7 H 2.104635 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138857 0.009294 0.434030 2 7 0 1.393145 -0.095664 -0.155543 3 1 0 2.100187 0.485310 0.274209 4 1 0 1.368104 0.012633 -1.162574 5 8 0 -0.895933 0.758985 -0.163164 6 8 0 -0.881952 -0.753502 -0.105239 7 1 0 0.169633 0.072079 1.520207 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7518770 7.6774593 6.5198102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2300107144 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741194 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000642 -0.000000439 0.000000435 2 7 -0.000000056 0.000000436 -0.000000221 3 1 0.000000222 -0.000000099 -0.000000036 4 1 0.000000143 -0.000000066 0.000000186 5 8 -0.000000208 -0.000000307 0.000000020 6 8 -0.000000551 0.000000477 -0.000000088 7 1 -0.000000192 -0.000000001 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000642 RMS 0.000000305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000151 Search for a local minimum. Step number 15 out of a maximum of 50 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 5 6 7 8 9 10 11 12 13 14 15 DE= -2.34D-11 DEPred=-2.48D-11 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.36D-05 DXMaxT set to 8.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00407 0.01555 0.06098 0.10812 0.15981 Eigenvalues --- 0.16313 0.17466 0.22643 0.23910 0.29098 Eigenvalues --- 0.31550 0.35374 0.44635 0.45028 0.46502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.95348468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.07032439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R2 2.66543 0.00000 0.00000 -0.00000 -0.00000 2.66543 R3 2.61488 0.00000 0.00000 0.00000 0.00000 2.61488 R4 2.05682 0.00000 0.00000 -0.00000 -0.00000 2.05682 R5 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 R6 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 R7 2.86040 0.00000 0.00000 0.00000 0.00000 2.86040 A1 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A2 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A3 1.98465 0.00000 0.00000 0.00000 0.00000 1.98465 A4 1.99611 -0.00000 0.00000 0.00000 0.00000 1.99611 A5 2.02815 -0.00000 0.00000 -0.00000 -0.00000 2.02815 A6 1.99041 0.00000 0.00000 -0.00000 -0.00000 1.99040 A7 1.97278 0.00000 0.00000 -0.00000 -0.00000 1.97278 A8 1.95883 -0.00000 0.00000 -0.00000 -0.00000 1.95883 D1 1.79710 0.00000 0.00000 0.00000 0.00000 1.79710 D2 -0.46800 0.00000 0.00000 0.00001 0.00001 -0.46800 D3 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13687 D4 0.87177 0.00000 0.00000 0.00001 0.00001 0.87177 D5 -0.69733 -0.00000 0.00000 -0.00000 -0.00000 -0.69734 D6 -2.96243 -0.00000 0.00000 0.00000 0.00000 -2.96243 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.641902D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4105 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3837 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.011 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0131 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5137 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.5065 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.3095 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.7123 -DE/DX = 0.0 ! ! A4 A(5,1,7) 114.3687 -DE/DX = 0.0 ! ! A5 A(6,1,7) 116.2044 -DE/DX = 0.0 ! ! A6 A(1,2,3) 114.0419 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.0319 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.2327 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.9662 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -26.8145 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.7293 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 49.9486 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -39.9543 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016749 0.029048 -0.001797 2 7 0 0.137944 -0.009764 1.382276 3 1 0 0.998493 -0.428035 1.708817 4 1 0 -0.676497 -0.400939 1.840681 5 8 0 -0.805601 -0.883016 -0.695587 6 8 0 -1.139281 0.583232 -0.522560 7 1 0 0.943229 0.278946 -0.515465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389911 0.000000 3 H 2.024586 1.011002 0.000000 4 H 2.014995 1.013147 1.680391 0.000000 5 O 1.410485 2.443432 3.040218 2.584903 0.000000 6 O 1.383734 2.368829 3.251429 2.601475 1.513659 7 H 1.088425 2.081647 2.334589 2.938908 2.107369 6 7 6 O 0.000000 7 H 2.104635 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138857 0.009294 0.434030 2 7 0 1.393145 -0.095664 -0.155543 3 1 0 2.100187 0.485310 0.274209 4 1 0 1.368104 0.012633 -1.162574 5 8 0 -0.895933 0.758985 -0.163164 6 8 0 -0.881952 -0.753502 -0.105239 7 1 0 0.169633 0.072079 1.520207 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7518770 7.6774593 6.5198102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20265 -19.19819 -14.34126 -10.32595 -1.19187 Alpha occ. eigenvalues -- -0.93167 -0.88076 -0.66520 -0.57171 -0.53248 Alpha occ. eigenvalues -- -0.48805 -0.43916 -0.43008 -0.36678 -0.30713 Alpha occ. eigenvalues -- -0.27676 Alpha virt. eigenvalues -- -0.05225 -0.00516 0.02048 0.04360 0.04877 Alpha virt. eigenvalues -- 0.08594 0.09192 0.09969 0.14375 0.15016 Alpha virt. eigenvalues -- 0.15303 0.17243 0.18734 0.20152 0.21896 Alpha virt. eigenvalues -- 0.23414 0.25024 0.25815 0.27017 0.28820 Alpha virt. eigenvalues -- 0.31312 0.33847 0.36092 0.46352 0.48625 Alpha virt. eigenvalues -- 0.53740 0.56274 0.56579 0.62161 0.68234 Alpha virt. eigenvalues -- 0.70769 0.74573 0.76143 0.78923 0.86599 Alpha virt. eigenvalues -- 0.94787 0.99267 1.03771 1.03891 1.06584 Alpha virt. eigenvalues -- 1.08623 1.09351 1.10632 1.12571 1.24622 Alpha virt. eigenvalues -- 1.25423 1.33392 1.39123 1.41298 1.47102 Alpha virt. eigenvalues -- 1.49735 1.52366 1.56957 1.60487 1.69612 Alpha virt. eigenvalues -- 1.74248 1.75672 1.82940 1.90864 1.95394 Alpha virt. eigenvalues -- 1.98940 2.06282 2.18157 2.20995 2.25104 Alpha virt. eigenvalues -- 2.29679 2.33074 2.46691 2.54486 2.59001 Alpha virt. eigenvalues -- 2.65641 2.77131 2.79171 2.79335 3.16336 Alpha virt. eigenvalues -- 3.27466 3.30476 3.32628 3.53719 3.56553 Alpha virt. eigenvalues -- 3.63264 3.94397 4.00181 4.72932 4.81095 Alpha virt. eigenvalues -- 4.83822 4.91766 4.93776 4.97109 5.02501 Alpha virt. eigenvalues -- 5.10652 5.17320 5.24612 5.32242 5.55399 Alpha virt. eigenvalues -- 5.84387 6.67737 6.77980 6.82791 6.87032 Alpha virt. eigenvalues -- 6.99801 7.05660 7.12185 7.14346 7.28423 Alpha virt. eigenvalues -- 7.30242 23.92677 35.61094 49.85204 49.96116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.470008 0.378696 -0.024937 -0.016962 0.192551 0.194958 2 N 0.378696 6.467691 0.374367 0.362581 -0.039836 -0.015790 3 H -0.024937 0.374367 0.461428 -0.033038 -0.004190 0.005811 4 H -0.016962 0.362581 -0.033038 0.437646 0.007360 0.001674 5 O 0.192551 -0.039836 -0.004190 0.007360 8.091990 0.031857 6 O 0.194958 -0.015790 0.005811 0.001674 0.031857 8.052121 7 H 0.448241 -0.079175 -0.002261 0.008796 -0.036092 -0.031250 7 1 C 0.448241 2 N -0.079175 3 H -0.002261 4 H 0.008796 5 O -0.036092 6 O -0.031250 7 H 0.572391 Mulliken charges: 1 1 C 0.357445 2 N -0.448535 3 H 0.222820 4 H 0.231942 5 O -0.243640 6 O -0.239381 7 H 0.119349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476794 2 N 0.006227 5 O -0.243640 6 O -0.239381 Electronic spatial extent (au): = 220.5813 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8684 Y= 1.0573 Z= 0.7868 Tot= 3.1567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0687 YY= -25.1681 ZZ= -20.5296 XY= 2.6049 XZ= -0.6281 YZ= 0.3690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1466 YY= -2.2460 ZZ= 2.3926 XY= 2.6049 XZ= -0.6281 YZ= 0.3690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6856 YYY= 1.0604 ZZZ= -0.8716 XYY= -0.7456 XXY= 5.3013 XXZ= -1.2433 XZZ= 2.1712 YZZ= 0.2793 YYZ= 0.3620 XYZ= 0.5336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0189 YYYY= -59.5761 ZZZZ= -36.3801 XXXY= 12.8139 XXXZ= 2.0595 YYYX= 2.7411 YYYZ= 0.0442 ZZZX= -3.1651 ZZZY= 0.3970 XXYY= -40.5001 XXZZ= -30.6300 YYZZ= -18.2907 XXYZ= 1.2851 YYXZ= 0.7318 ZZXY= 0.8137 N-N= 1.252300107144D+02 E-N=-8.268027229554D+02 KE= 2.442608202030D+02 B after Tr= -0.042402 -0.018056 0.022418 Rot= 0.996322 0.020761 0.014877 0.081792 Ang= 9.83 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=1.38991077 B2=1.01100229 B3=1.01314736 B4=1.41048461 B5=1.51365944 B6=1.08842454 A1=114.04185726 A2=113.0318838 A3=121.5065254 A4=56.35267563 A5=113.71225649 D1=-129.78069482 D2=102.96616831 D3=108.22749635 D4=-39.9543265 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N dioxiran-3-amine (6) C1\\0,1\C,0.0167492044,0.0290484903,-0.0017967448\N,0.1379440448,-0.0 097638499,1.3822759992\H,0.9984934695,-0.4280353917,1.7088173305\H,-0. 6764970149,-0.4009388203,1.8406813651\O,-0.8056011065,-0.8830160955,-0 .6955870456\O,-1.1392812199,0.5832322306,-0.5225600614\H,0.9432289982, 0.2789455995,-0.5154645489\\Version=ES64L-G16RevC.01\State=1-A\HF=-245 .0747412\RMSD=3.336e-09\RMSF=3.053e-07\Dipole=0.9321299,-0.284807,0.76 96842\Quadrupole=1.2992249,-1.6294931,0.3302682,-0.3718886,-0.6845006, -2.0477166\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 8 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 37.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:19:48 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" ------------------------------ CH3O2N dioxiran-3-amine (6) C1 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0167492044,0.0290484903,-0.0017967448 N,0,0.1379440448,-0.0097638499,1.3822759992 H,0,0.9984934695,-0.4280353917,1.7088173305 H,0,-0.6764970149,-0.4009388203,1.8406813651 O,0,-0.8056011065,-0.8830160955,-0.6955870456 O,0,-1.1392812199,0.5832322306,-0.5225600614 H,0,0.9432289982,0.2789455995,-0.5154645489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4105 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3837 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.011 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0131 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5137 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.5065 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.3095 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 113.7123 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 114.3687 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 116.2044 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 114.0419 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 113.0319 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 112.2327 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 102.9662 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -26.8145 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 179.7293 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 49.9486 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -39.9543 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -169.735 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016749 0.029048 -0.001797 2 7 0 0.137944 -0.009764 1.382276 3 1 0 0.998493 -0.428035 1.708817 4 1 0 -0.676497 -0.400939 1.840681 5 8 0 -0.805601 -0.883016 -0.695587 6 8 0 -1.139281 0.583232 -0.522560 7 1 0 0.943229 0.278946 -0.515465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389911 0.000000 3 H 2.024586 1.011002 0.000000 4 H 2.014995 1.013147 1.680391 0.000000 5 O 1.410485 2.443432 3.040218 2.584903 0.000000 6 O 1.383734 2.368829 3.251429 2.601475 1.513659 7 H 1.088425 2.081647 2.334589 2.938908 2.107369 6 7 6 O 0.000000 7 H 2.104635 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138857 0.009294 0.434030 2 7 0 1.393145 -0.095664 -0.155543 3 1 0 2.100187 0.485310 0.274209 4 1 0 1.368104 0.012633 -1.162574 5 8 0 -0.895933 0.758985 -0.163164 6 8 0 -0.881952 -0.753502 -0.105239 7 1 0 0.169633 0.072079 1.520207 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7518770 7.6774593 6.5198102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2300107144 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634752/Gau-139519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.074741194 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.12941547D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246319. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 2.52D+01 2.82D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 2.43D+01 1.49D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 3.64D-01 1.55D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.63D-03 8.17D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 3.71D-06 2.62D-04. 20 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 5.63D-09 1.40D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 7.17D-12 4.12D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 9.06D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 29.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20265 -19.19819 -14.34126 -10.32595 -1.19187 Alpha occ. eigenvalues -- -0.93167 -0.88076 -0.66520 -0.57171 -0.53248 Alpha occ. eigenvalues -- -0.48805 -0.43916 -0.43008 -0.36678 -0.30713 Alpha occ. eigenvalues -- -0.27676 Alpha virt. eigenvalues -- -0.05225 -0.00516 0.02048 0.04360 0.04877 Alpha virt. eigenvalues -- 0.08594 0.09192 0.09969 0.14375 0.15016 Alpha virt. eigenvalues -- 0.15303 0.17243 0.18734 0.20152 0.21896 Alpha virt. eigenvalues -- 0.23414 0.25024 0.25815 0.27017 0.28820 Alpha virt. eigenvalues -- 0.31312 0.33847 0.36092 0.46352 0.48625 Alpha virt. eigenvalues -- 0.53740 0.56274 0.56579 0.62161 0.68234 Alpha virt. eigenvalues -- 0.70769 0.74573 0.76143 0.78923 0.86599 Alpha virt. eigenvalues -- 0.94787 0.99267 1.03771 1.03891 1.06584 Alpha virt. eigenvalues -- 1.08623 1.09351 1.10632 1.12571 1.24622 Alpha virt. eigenvalues -- 1.25423 1.33392 1.39123 1.41298 1.47102 Alpha virt. eigenvalues -- 1.49735 1.52366 1.56957 1.60487 1.69612 Alpha virt. eigenvalues -- 1.74248 1.75672 1.82940 1.90864 1.95394 Alpha virt. eigenvalues -- 1.98940 2.06282 2.18157 2.20995 2.25104 Alpha virt. eigenvalues -- 2.29679 2.33074 2.46691 2.54486 2.59001 Alpha virt. eigenvalues -- 2.65641 2.77131 2.79171 2.79335 3.16336 Alpha virt. eigenvalues -- 3.27466 3.30476 3.32628 3.53719 3.56553 Alpha virt. eigenvalues -- 3.63264 3.94397 4.00181 4.72932 4.81095 Alpha virt. eigenvalues -- 4.83822 4.91766 4.93776 4.97109 5.02501 Alpha virt. eigenvalues -- 5.10652 5.17320 5.24612 5.32242 5.55399 Alpha virt. eigenvalues -- 5.84387 6.67737 6.77980 6.82791 6.87032 Alpha virt. eigenvalues -- 6.99801 7.05660 7.12185 7.14346 7.28423 Alpha virt. eigenvalues -- 7.30242 23.92677 35.61094 49.85204 49.96116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.470008 0.378696 -0.024937 -0.016962 0.192551 0.194958 2 N 0.378696 6.467691 0.374367 0.362581 -0.039836 -0.015790 3 H -0.024937 0.374367 0.461429 -0.033038 -0.004190 0.005811 4 H -0.016962 0.362581 -0.033038 0.437646 0.007360 0.001674 5 O 0.192551 -0.039836 -0.004190 0.007360 8.091990 0.031857 6 O 0.194958 -0.015790 0.005811 0.001674 0.031857 8.052121 7 H 0.448241 -0.079175 -0.002261 0.008796 -0.036092 -0.031250 7 1 C 0.448241 2 N -0.079175 3 H -0.002261 4 H 0.008796 5 O -0.036092 6 O -0.031250 7 H 0.572391 Mulliken charges: 1 1 C 0.357445 2 N -0.448534 3 H 0.222820 4 H 0.231942 5 O -0.243641 6 O -0.239380 7 H 0.119349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476794 2 N 0.006227 5 O -0.243641 6 O -0.239380 APT charges: 1 1 C 0.966265 2 N -0.602578 3 H 0.197176 4 H 0.195620 5 O -0.407613 6 O -0.341994 7 H -0.006877 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.959389 2 N -0.209782 5 O -0.407613 6 O -0.341994 Electronic spatial extent (au): = 220.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8684 Y= 1.0573 Z= 0.7868 Tot= 3.1567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0687 YY= -25.1681 ZZ= -20.5296 XY= 2.6049 XZ= -0.6281 YZ= 0.3690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1466 YY= -2.2460 ZZ= 2.3926 XY= 2.6049 XZ= -0.6281 YZ= 0.3690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6856 YYY= 1.0604 ZZZ= -0.8716 XYY= -0.7456 XXY= 5.3013 XXZ= -1.2433 XZZ= 2.1712 YZZ= 0.2793 YYZ= 0.3620 XYZ= 0.5336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0189 YYYY= -59.5761 ZZZZ= -36.3801 XXXY= 12.8139 XXXZ= 2.0595 YYYX= 2.7411 YYYZ= 0.0442 ZZZX= -3.1651 ZZZY= 0.3970 XXYY= -40.5001 XXZZ= -30.6300 YYZZ= -18.2907 XXYZ= 1.2851 YYXZ= 0.7318 ZZXY= 0.8137 N-N= 1.252300107144D+02 E-N=-8.268027246644D+02 KE= 2.442608212494D+02 Exact polarizability: 33.405 -0.298 28.762 0.811 0.019 26.586 Approx polarizability: 43.663 -0.534 49.364 2.850 -0.100 35.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2593 -1.6779 -0.0011 -0.0010 -0.0007 1.9632 Low frequencies --- 310.3137 455.5583 530.4853 Diagonal vibrational polarizability: 18.5674574 8.6923683 6.1212858 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 310.3137 455.5583 530.4853 Red. masses -- 1.3098 2.3001 3.2649 Frc consts -- 0.0743 0.2812 0.5413 IR Inten -- 25.8991 59.1473 13.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.03 -0.12 0.08 0.05 -0.08 -0.20 2 7 -0.00 0.05 -0.04 -0.03 0.09 -0.01 0.25 0.05 0.06 3 1 0.16 -0.50 0.44 -0.35 0.70 -0.28 -0.15 0.48 0.15 4 1 0.15 0.69 0.03 -0.37 0.18 -0.01 0.64 -0.28 0.01 5 8 0.05 -0.02 -0.04 0.21 -0.01 -0.06 -0.08 -0.01 0.04 6 8 -0.07 -0.02 0.07 -0.11 -0.02 0.03 -0.21 0.03 0.06 7 1 0.04 -0.04 -0.02 -0.06 -0.21 0.08 0.10 -0.09 -0.20 4 5 6 A A A Frequencies -- 690.0401 789.8977 815.6442 Red. masses -- 1.6911 6.3881 7.3249 Frc consts -- 0.4744 2.3483 2.8711 IR Inten -- 135.3967 47.3306 62.7378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 0.19 -0.20 0.25 0.02 0.48 0.06 2 7 0.09 -0.16 -0.01 0.04 0.10 -0.02 0.11 -0.11 0.01 3 1 -0.33 0.41 -0.01 0.47 -0.33 -0.19 0.14 0.13 -0.31 4 1 -0.22 0.78 0.07 -0.24 -0.21 -0.03 -0.25 0.32 0.04 5 8 -0.10 0.02 -0.03 -0.15 -0.26 -0.14 0.12 -0.33 0.15 6 8 0.06 0.06 0.02 -0.05 0.37 -0.02 -0.23 0.01 -0.19 7 1 -0.03 0.04 0.01 0.05 -0.27 0.24 -0.04 0.45 0.06 7 8 9 A A A Frequencies -- 1045.0176 1163.2511 1258.8786 Red. masses -- 2.3104 1.2494 2.4037 Frc consts -- 1.4866 0.9961 2.2443 IR Inten -- 5.6071 9.4713 82.7242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 0.04 -0.11 0.03 -0.19 0.00 0.21 2 7 0.19 0.02 -0.01 0.01 0.02 -0.00 0.08 -0.02 -0.17 3 1 0.62 -0.18 -0.44 0.04 -0.03 0.01 -0.22 0.09 0.22 4 1 -0.37 0.05 -0.00 -0.10 0.04 0.01 0.81 -0.13 -0.19 5 8 -0.07 0.13 -0.05 -0.01 0.03 0.02 0.02 -0.01 -0.01 6 8 -0.07 -0.13 -0.01 -0.03 -0.02 -0.04 0.02 0.01 -0.01 7 1 -0.27 -0.25 0.14 0.03 0.98 -0.03 -0.07 0.12 0.22 10 11 12 A A A Frequencies -- 1299.2099 1475.4622 1645.6749 Red. masses -- 1.8292 1.6548 1.1476 Frc consts -- 1.8192 2.1225 1.8312 IR Inten -- 72.0129 93.2236 80.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.12 -0.21 -0.04 -0.05 -0.04 0.02 -0.00 2 7 -0.05 -0.02 0.01 0.04 0.01 0.05 0.08 0.02 -0.04 3 1 -0.22 0.10 0.15 0.29 -0.05 -0.27 -0.26 -0.09 0.63 4 1 0.14 -0.01 0.01 -0.12 0.08 0.05 -0.63 -0.32 -0.05 5 8 -0.05 0.06 -0.06 0.02 -0.03 0.00 0.00 -0.00 0.00 6 8 -0.07 -0.08 -0.06 0.03 0.04 0.01 0.00 0.00 0.00 7 1 0.89 -0.15 0.13 0.87 0.05 -0.07 0.09 -0.02 0.00 13 14 15 A A A Frequencies -- 3123.1400 3535.1878 3635.3074 Red. masses -- 1.0890 1.0478 1.0972 Frc consts -- 6.2582 7.7154 8.5434 IR Inten -- 24.4160 17.4304 27.5710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 0.03 0.03 -0.04 -0.04 -0.03 -0.07 3 1 -0.00 -0.01 -0.01 -0.44 -0.33 -0.28 0.56 0.44 0.33 4 1 -0.01 0.00 -0.02 0.02 -0.06 0.78 0.01 -0.07 0.61 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.01 0.06 0.99 0.00 -0.00 0.01 -0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 91.370618 235.070111 276.808857 X 0.999546 0.027029 -0.013335 Y -0.026780 0.999469 0.018555 Z 0.013829 -0.018189 0.999739 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.94794 0.36846 0.31290 Rotational constants (GHZ): 19.75188 7.67746 6.51981 Zero-point vibrational energy 130231.9 (Joules/Mol) 31.12616 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 446.47 655.45 763.25 992.81 1136.49 (Kelvin) 1173.53 1503.55 1673.66 1811.25 1869.27 2122.86 2367.76 4493.50 5086.35 5230.40 Zero-point correction= 0.049603 (Hartree/Particle) Thermal correction to Energy= 0.053659 Thermal correction to Enthalpy= 0.054603 Thermal correction to Gibbs Free Energy= 0.023622 Sum of electronic and zero-point Energies= -245.025138 Sum of electronic and thermal Energies= -245.021082 Sum of electronic and thermal Enthalpies= -245.020138 Sum of electronic and thermal Free Energies= -245.051119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.672 13.293 65.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.301 Vibrational 31.894 7.331 3.660 Vibration 1 0.699 1.654 1.361 Vibration 2 0.814 1.349 0.779 Vibration 3 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.136382D-10 -10.865244 -25.018149 Total V=0 0.892060D+12 11.950394 27.516800 Vib (Bot) 0.263752D-22 -22.578805 -51.989620 Vib (Bot) 1 0.609249D+00 -0.215205 -0.495529 Vib (Bot) 2 0.374729D+00 -0.426282 -0.981551 Vib (Bot) 3 0.301340D+00 -0.520943 -1.199516 Vib (V=0) 0.172518D+01 0.236833 0.545329 Vib (V=0) 1 0.128815D+01 0.109967 0.253209 Vib (V=0) 2 0.112484D+01 0.051090 0.117639 Vib (V=0) 3 0.108379D+01 0.034943 0.080460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.276018D+05 4.440938 10.225637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000693 -0.000000400 0.000000554 2 7 -0.000000059 0.000000382 -0.000000266 3 1 0.000000177 -0.000000078 -0.000000058 4 1 0.000000180 -0.000000041 0.000000164 5 8 -0.000000233 -0.000000312 0.000000002 6 8 -0.000000549 0.000000462 -0.000000091 7 1 -0.000000210 -0.000000013 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000693 RMS 0.000000315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000510 RMS 0.000000151 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00414 0.01605 0.06208 0.11057 0.11924 Eigenvalues --- 0.13349 0.15957 0.21698 0.23825 0.24470 Eigenvalues --- 0.31686 0.34481 0.44540 0.45906 0.46372 Angle between quadratic step and forces= 59.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R2 2.66543 0.00000 0.00000 -0.00000 -0.00000 2.66543 R3 2.61488 0.00000 0.00000 0.00000 0.00000 2.61488 R4 2.05682 0.00000 0.00000 -0.00000 -0.00000 2.05682 R5 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 R6 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 R7 2.86040 0.00000 0.00000 0.00000 0.00000 2.86040 A1 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A2 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A3 1.98465 0.00000 0.00000 0.00000 0.00000 1.98465 A4 1.99611 -0.00000 0.00000 -0.00000 -0.00000 1.99611 A5 2.02815 -0.00000 0.00000 -0.00000 -0.00000 2.02815 A6 1.99041 0.00000 0.00000 -0.00000 -0.00000 1.99041 A7 1.97278 0.00000 0.00000 -0.00000 -0.00000 1.97278 A8 1.95883 -0.00000 0.00000 -0.00000 -0.00000 1.95883 D1 1.79710 0.00000 0.00000 0.00000 0.00000 1.79710 D2 -0.46800 0.00000 0.00000 0.00001 0.00001 -0.46800 D3 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13687 D4 0.87177 0.00000 0.00000 0.00001 0.00001 0.87177 D5 -0.69733 -0.00000 0.00000 -0.00000 -0.00000 -0.69734 D6 -2.96243 -0.00000 0.00000 0.00000 0.00000 -2.96243 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.715353D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4105 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3837 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.011 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0131 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5137 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.5065 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.3095 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.7123 -DE/DX = 0.0 ! ! A4 A(5,1,7) 114.3687 -DE/DX = 0.0 ! ! A5 A(6,1,7) 116.2044 -DE/DX = 0.0 ! ! A6 A(1,2,3) 114.0419 -DE/DX = 0.0 ! ! A7 A(1,2,4) 113.0319 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.2327 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.9662 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -26.8145 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.7293 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 49.9486 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -39.9543 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -169.735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124193D+01 0.315668D+01 0.105295D+02 x 0.932130D+00 0.236924D+01 0.790293D+01 y -0.284806D+00 -0.723904D+00 -0.241468D+01 z 0.769685D+00 0.195634D+01 0.652566D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.295846D+02 0.438399D+01 0.487785D+01 aniso 0.621592D+01 0.921104D+00 0.102487D+01 xx 0.290776D+02 0.430886D+01 0.479425D+01 yx -0.196173D+00 -0.290699D-01 -0.323446D-01 yy 0.286012D+02 0.423826D+01 0.471571D+01 zx 0.322665D+01 0.478140D+00 0.532002D+00 zy 0.840646D+00 0.124571D+00 0.138604D+00 zz 0.310751D+02 0.460485D+01 0.512359D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02902509 0.05569614 0.00906318 7 -1.79246782 0.60887222 1.81873949 1 -1.27896846 0.15843194 3.60297570 1 -3.52499536 -0.07123197 1.36997578 8 -0.18365490 -2.07769181 -1.57458391 8 -0.54589411 0.61113128 -2.48062563 1 1.94965213 0.47604171 0.61323829 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124193D+01 0.315668D+01 0.105295D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124193D+01 0.315668D+01 0.105295D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.295846D+02 0.438399D+01 0.487785D+01 aniso 0.621592D+01 0.921104D+00 0.102487D+01 xx 0.268771D+02 0.398278D+01 0.443144D+01 yx -0.883499D+00 -0.130921D+00 -0.145669D+00 yy 0.292267D+02 0.433095D+01 0.481883D+01 zx -0.121717D+01 -0.180366D+00 -0.200685D+00 zy 0.147963D+01 0.219259D+00 0.243959D+00 zz 0.326501D+02 0.483824D+01 0.538327D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N dioxiran-3-amine (6) C1\\0,1\C,0.0167492044,0. 0290484903,-0.0017967448\N,0.1379440448,-0.0097638499,1.3822759992\H,0 .9984934695,-0.4280353917,1.7088173305\H,-0.6764970149,-0.4009388203,1 .8406813651\O,-0.8056011065,-0.8830160955,-0.6955870456\O,-1.139281219 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THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 3 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 49.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:23:38 2024.