Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634796/Gau-156742.inp" -scrdir="/scratch/webmo-5066/634796/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 156743. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jan-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- CH3O2N TS? ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.27751 B2 1.32256 B3 1.00767 B4 1.01016 B5 1.08629 B6 2.034 A1 120.29936 A2 121.15474 A3 119.53677 A4 120.37815 A5 48.09402 D1 -175.69509 D2 7.59004 D3 -177.45423 D4 130.63064 Add virtual bond connecting atoms O7 and O2 Dist= 2.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2775 estimate D2E/DX2 ! ! R2 R(1,3) 1.3226 estimate D2E/DX2 ! ! R3 R(1,6) 1.0863 estimate D2E/DX2 ! ! R4 R(2,7) 1.516 estimate D2E/DX2 ! ! R5 R(3,4) 1.0077 estimate D2E/DX2 ! ! R6 R(3,5) 1.0102 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2994 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.3782 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.2742 estimate D2E/DX2 ! ! A4 A(1,2,7) 93.0638 estimate D2E/DX2 ! ! A5 A(1,3,4) 121.1547 estimate D2E/DX2 ! ! A6 A(1,3,5) 119.5368 estimate D2E/DX2 ! ! A7 A(4,3,5) 119.2281 estimate D2E/DX2 ! ! D1 D(3,1,2,7) -130.6306 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 51.9151 estimate D2E/DX2 ! ! D3 D(2,1,3,4) -175.6951 estimate D2E/DX2 ! ! D4 D(2,1,3,5) 7.59 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 1.7871 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -174.9277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.277505 3 7 0 1.141897 0.000000 -0.667254 4 1 0 1.158167 0.064731 -1.672711 5 1 0 2.011389 -0.116086 -0.166322 6 1 0 -0.936221 0.041626 -0.549340 7 8 0 -0.985749 -1.148848 1.358529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.277505 0.000000 3 N 1.322556 2.255220 0.000000 4 H 2.035560 3.170066 1.007671 0.000000 5 H 2.021589 2.478668 1.010161 1.740658 0.000000 6 H 1.086286 2.053195 2.081877 2.376754 2.976572 7 O 2.034000 1.515954 3.154445 3.906094 3.517755 6 7 6 H 0.000000 7 O 2.249366 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 -0.350783 -0.238222 0.316893 2 8 0 0.555865 0.657207 0.226250 3 7 0 -1.552198 -0.025384 -0.193456 4 1 0 -2.295566 -0.695070 -0.073763 5 1 0 -1.716086 0.798428 -0.754614 6 1 0 -0.156375 -1.164910 0.849316 7 8 0 1.586399 -0.323635 -0.297263 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7346434 5.4127102 5.0262888 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 119.2053702190 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.71D-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=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.040008589 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.19959 -19.09884 -14.40710 -10.33124 -1.13614 Alpha occ. eigenvalues -- -0.99084 -0.82690 -0.68963 -0.61801 -0.55630 Alpha occ. eigenvalues -- -0.48583 -0.47076 -0.38496 -0.35926 -0.23837 Alpha occ. eigenvalues -- -0.21720 Alpha virt. eigenvalues -- -0.06327 -0.02840 0.00976 0.02614 0.04143 Alpha virt. eigenvalues -- 0.05625 0.07412 0.08364 0.11042 0.12812 Alpha virt. eigenvalues -- 0.15489 0.17808 0.19258 0.20217 0.22696 Alpha virt. eigenvalues -- 0.23914 0.25007 0.26686 0.28221 0.29449 Alpha virt. eigenvalues -- 0.33126 0.35893 0.38218 0.45699 0.45829 Alpha virt. eigenvalues -- 0.52673 0.55523 0.59180 0.62926 0.65772 Alpha virt. eigenvalues -- 0.67289 0.72630 0.75594 0.80763 0.85090 Alpha virt. eigenvalues -- 0.91498 0.93768 0.99835 1.01676 1.06564 Alpha virt. eigenvalues -- 1.07927 1.12318 1.13566 1.15599 1.20017 Alpha virt. eigenvalues -- 1.21509 1.33769 1.36827 1.43733 1.45722 Alpha virt. eigenvalues -- 1.51247 1.54204 1.59419 1.64555 1.66539 Alpha virt. eigenvalues -- 1.69232 1.72346 1.74267 1.76170 1.92013 Alpha virt. eigenvalues -- 1.97106 2.02965 2.05648 2.09743 2.19797 Alpha virt. eigenvalues -- 2.29369 2.42300 2.47065 2.52723 2.65528 Alpha virt. eigenvalues -- 2.67709 2.73961 2.76241 2.82418 3.13569 Alpha virt. eigenvalues -- 3.22534 3.32652 3.34307 3.38251 3.49327 Alpha virt. eigenvalues -- 3.63653 3.79781 3.92044 4.75157 4.76535 Alpha virt. eigenvalues -- 4.85153 4.86728 4.87339 4.95701 5.03683 Alpha virt. eigenvalues -- 5.07221 5.08471 5.30788 5.38547 5.46337 Alpha virt. eigenvalues -- 5.89834 6.73783 6.79195 6.84451 6.95663 Alpha virt. eigenvalues -- 6.98225 6.99450 7.09585 7.16448 7.25240 Alpha virt. eigenvalues -- 7.40020 23.98793 35.53285 49.90078 49.93039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.565309 0.313643 0.386019 -0.025546 -0.004481 0.442084 2 O 0.313643 7.983172 -0.078184 0.006878 0.015816 -0.007332 3 N 0.386019 -0.078184 6.324255 0.358806 0.338609 -0.089609 4 H -0.025546 0.006878 0.358806 0.433374 -0.017656 0.002119 5 H -0.004481 0.015816 0.338609 -0.017656 0.409353 0.007825 6 H 0.442084 -0.007332 -0.089609 0.002119 0.007825 0.525466 7 O 0.056579 -0.025727 0.029052 -0.001949 -0.004491 -0.033681 7 1 C 0.056579 2 O -0.025727 3 N 0.029052 4 H -0.001949 5 H -0.004491 6 H -0.033681 7 O 8.421525 Mulliken charges: 1 1 C 0.266394 2 O -0.208265 3 N -0.268948 4 H 0.243975 5 H 0.255025 6 H 0.153128 7 O -0.441308 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419522 2 O -0.208265 3 N 0.230052 7 O -0.441308 Electronic spatial extent (au): = 260.6778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0340 Y= -0.5964 Z= 0.5017 Tot= 7.0770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3413 YY= -22.1533 ZZ= -23.5015 XY= 1.2216 XZ= 2.2384 YZ= -2.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= 0.5121 ZZ= -0.8361 XY= 1.2216 XZ= 2.2384 YZ= -2.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1434 YYY= 0.4304 ZZZ= 0.6279 XYY= -4.4158 XXY= -0.8293 XXZ= -3.0276 XZZ= -1.9102 YZZ= 0.9806 YYZ= -0.1360 XYZ= 2.2778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -206.0223 YYYY= -48.9829 ZZZZ= -37.0214 XXXY= 10.0639 XXXZ= 8.0506 YYYX= 1.1819 YYYZ= -2.6894 ZZZX= 3.0747 ZZZY= -2.1924 XXYY= -39.6489 XXZZ= -45.0037 YYZZ= -13.2083 XXYZ= -2.4988 YYXZ= 1.4766 ZZXY= -1.4309 N-N= 1.192053702190D+02 E-N=-8.149321580380D+02 KE= 2.442147848352D+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 -0.002045938 -0.002412541 0.002803150 2 8 0.000013335 0.000002984 0.000033320 3 7 -0.000118910 0.000010863 0.000066042 4 1 0.000027634 -0.000007358 0.000040563 5 1 0.000008829 -0.000006878 -0.000054646 6 1 0.000033740 -0.000011283 -0.000014655 7 8 0.002081310 0.002424214 -0.002873773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873773 RMS 0.001315803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007731207 RMS 0.002039628 Search for a saddle point. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73848 R2 -0.00000 0.61299 R3 0.00000 0.00000 0.35245 R4 -0.00000 0.00000 -0.00000 0.30760 R5 0.00000 -0.00000 -0.00000 0.00000 0.46365 R6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A6 0.00000 -0.00000 0.00000 -0.00000 0.00000 A7 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.45946 A1 -0.00000 0.14674 A2 0.00000 -0.07333 0.11656 A3 -0.00000 -0.07331 -0.04330 0.11660 A4 0.00000 -0.00000 -0.00000 0.00000 0.25000 A5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A6 0.00000 -0.00000 0.00000 0.00000 0.00000 A7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 0.00000 0.00041 -0.00138 0.00135 -0.00000 D2 0.00000 -0.00041 0.00138 -0.00135 -0.00000 D3 -0.00000 -0.00036 -0.00067 0.00066 0.00000 D4 0.00000 -0.00036 -0.00067 0.00066 0.00000 D5 0.00000 0.00036 0.00067 -0.00066 -0.00000 D6 0.00000 0.00036 0.00067 -0.00066 0.00000 A5 A6 A7 D1 D2 A5 0.10673 A6 -0.05327 0.10673 A7 -0.05335 -0.05336 0.10656 D1 -0.00000 0.00000 -0.00000 0.02153 D2 0.00000 0.00000 -0.00000 0.01160 0.02153 D3 0.00022 0.00022 0.00022 -0.00488 0.00488 D4 -0.00022 -0.00022 -0.00022 -0.00488 0.00488 D5 0.00022 0.00022 0.00022 0.00488 -0.00488 D6 -0.00022 -0.00022 -0.00022 0.00488 -0.00488 D3 D4 D5 D6 D3 0.01844 D4 0.00482 0.01844 D5 0.00876 -0.00486 0.01844 D6 -0.00486 0.00876 0.00482 0.01844 ITU= 0 Eigenvalues --- 0.02716 0.02727 0.02923 0.03312 0.15994 Eigenvalues --- 0.16000 0.16000 0.22002 0.25000 0.30760 Eigenvalues --- 0.35245 0.45946 0.46365 0.61299 0.73848 Eigenvectors required to have negative eigenvalues: D6 D4 D5 D3 D2 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 D1 A6 A7 A5 A1 1 -0.00000 0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=2.716211098D-02 Lambda=-2.86128364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02009656 RMS(Int)= 0.00025751 Iteration 2 RMS(Cart)= 0.00021046 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41414 -0.00284 0.00000 -0.00384 -0.00384 2.41029 R2 2.49927 -0.00010 0.00000 -0.00016 -0.00016 2.49911 R3 2.05278 -0.00002 0.00000 -0.00006 -0.00006 2.05272 R4 2.86474 -0.00334 0.00000 -0.01086 -0.01086 2.85388 R5 1.90422 -0.00004 0.00000 -0.00009 -0.00009 1.90413 R6 1.90893 -0.00002 0.00000 -0.00004 -0.00004 1.90889 A1 2.09962 0.00000 0.00000 0.00002 0.00002 2.09964 A2 2.10100 0.00003 0.00000 0.00018 0.00018 2.10118 A3 2.08173 -0.00003 0.00000 -0.00020 -0.00020 2.08153 A4 1.62427 -0.00773 0.00000 -0.03089 -0.03089 1.59338 A5 2.11455 0.00000 0.00000 0.00001 0.00001 2.11456 A6 2.08631 0.00005 0.00000 0.00029 0.00029 2.08660 A7 2.08092 -0.00005 0.00000 -0.00032 -0.00032 2.08060 D1 -2.27993 0.00001 0.00000 0.00019 0.00019 -2.27975 D2 0.90609 -0.00000 0.00000 -0.00010 -0.00010 0.90599 D3 -3.06646 -0.00001 0.00000 -0.01683 -0.01683 -3.08329 D4 0.13247 0.00000 0.00000 -0.01644 -0.01644 0.11603 D5 0.03119 0.00000 0.00000 -0.01654 -0.01654 0.01465 D6 -3.05307 0.00001 0.00000 -0.01614 -0.01614 -3.06921 Item Value Threshold Converged? Maximum Force 0.007731 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.065734 0.001800 NO RMS Displacement 0.020105 0.001200 NO Predicted change in Energy=-1.282086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000109 0.000296 0.008513 2 8 0 0.005649 0.001848 1.283971 3 7 0 1.139006 -0.002386 -0.663676 4 1 0 1.150490 0.046608 -1.670043 5 1 0 2.011548 -0.104931 -0.165141 6 1 0 -0.938305 0.042510 -0.536962 7 8 0 -0.979013 -1.142522 1.323745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.275471 0.000000 3 N 1.322472 2.253408 0.000000 4 H 2.035454 3.168417 1.007625 0.000000 5 H 2.021661 2.476885 1.010139 1.740435 0.000000 6 H 1.086253 2.051463 2.081657 2.376332 2.976848 7 O 1.998636 1.510206 3.120217 3.861551 3.498117 6 7 6 H 0.000000 7 O 2.206396 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 -0.338201 -0.226701 0.321166 2 8 0 0.559698 0.672427 0.210830 3 7 0 -1.542926 -0.032707 -0.188673 4 1 0 -2.276528 -0.712492 -0.066087 5 1 0 -1.719249 0.786562 -0.752668 6 1 0 -0.134848 -1.141955 0.869712 7 8 0 1.560340 -0.340297 -0.292986 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2457506 5.5259599 5.1001251 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 119.7179544982 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999923 0.012209 -0.001942 0.000533 Ang= 1.42 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=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.040195025 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002579578 -0.002936051 -0.002625275 2 8 -0.000019776 0.003131140 0.004753351 3 7 0.000866907 -0.000248081 -0.000375770 4 1 0.000009146 0.000210695 0.000125001 5 1 -0.000044127 -0.000582914 -0.000198864 6 1 0.000396682 0.001568527 -0.000341190 7 8 0.001370746 -0.001143315 -0.001337254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753351 RMS 0.001741230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003799859 RMS 0.001482408 Search for a saddle point. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73453 R2 -0.00239 0.61199 R3 0.00039 0.00015 0.35243 R4 0.01572 0.00416 -0.00047 0.30949 R5 0.00044 0.00016 -0.00002 -0.00048 0.46362 R6 0.00027 0.00010 -0.00001 -0.00033 -0.00002 A1 0.00052 0.00021 -0.00003 -0.00087 -0.00003 A2 -0.00179 -0.00069 0.00010 0.00238 0.00011 A3 0.00133 0.00050 -0.00007 -0.00161 -0.00008 A4 0.05472 0.01590 -0.00193 -0.01044 -0.00201 A5 0.00019 0.00008 -0.00001 -0.00033 -0.00001 A6 -0.00081 -0.00027 0.00004 0.00056 0.00004 A7 0.00069 0.00021 -0.00003 -0.00030 -0.00003 D1 -0.00645 -0.00257 0.00037 0.00973 0.00040 D2 -0.00778 -0.00317 0.00046 0.01254 0.00050 D3 0.02403 0.00632 -0.00071 0.00345 -0.00073 D4 0.02259 0.00581 -0.00064 0.00477 -0.00065 D5 0.02527 0.00688 -0.00079 0.00077 -0.00082 D6 0.02383 0.00638 -0.00073 0.00208 -0.00075 R6 A1 A2 A3 A4 R6 0.45945 A1 -0.00002 0.14670 A2 0.00007 -0.07319 0.11610 A3 -0.00005 -0.07342 -0.04296 0.11636 A4 -0.00134 -0.00335 0.00955 -0.00658 0.15893 A5 -0.00001 -0.00002 0.00005 -0.00004 -0.00127 A6 0.00002 0.00006 -0.00017 0.00012 0.00266 A7 -0.00002 -0.00005 0.00013 -0.00009 -0.00167 D1 0.00026 0.00096 -0.00313 0.00261 0.03805 D2 0.00032 0.00027 -0.00079 0.00021 0.04850 D3 -0.00050 -0.00169 0.00293 -0.00177 -0.01415 D4 -0.00045 -0.00158 0.00261 -0.00154 -0.00841 D5 -0.00056 -0.00108 0.00467 -0.00339 -0.02408 D6 -0.00051 -0.00097 0.00434 -0.00315 -0.01834 A5 A6 A7 D1 D2 A5 0.10673 A6 -0.05325 0.10667 A7 -0.05337 -0.05332 0.10653 D1 0.00020 -0.00066 0.00052 0.01495 D2 0.00025 -0.00083 0.00066 0.00346 0.01148 D3 -0.00028 0.00106 -0.00021 0.00985 0.02389 D4 -0.00069 0.00050 -0.00057 0.00859 0.02231 D5 -0.00033 0.00122 -0.00034 0.02107 0.01593 D6 -0.00073 0.00066 -0.00070 0.01981 0.01435 D3 D4 D5 D6 D3 0.02459 D4 0.01293 0.02830 D5 0.01083 -0.00053 0.01612 D6 -0.00083 0.01484 0.00476 0.02042 ITU= 0 0 Eigenvalues --- -0.05058 0.02731 0.02939 0.07715 0.15652 Eigenvalues --- 0.16000 0.16001 0.18323 0.22027 0.31064 Eigenvalues --- 0.35246 0.45945 0.46364 0.61283 0.74306 Eigenvectors required to have negative eigenvalues: D2 D1 D5 A4 D6 1 0.58373 0.45556 -0.37712 -0.33688 -0.30144 D3 D4 R1 A2 R4 1 -0.25233 -0.17665 0.06814 0.04294 -0.03886 RFO step: Lambda0=3.142018505D-04 Lambda=-1.57478145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02205690 RMS(Int)= 0.00024465 Iteration 2 RMS(Cart)= 0.00024545 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41029 0.00342 0.00000 -0.00163 -0.00163 2.40866 R2 2.49911 0.00095 0.00000 -0.00059 -0.00059 2.49852 R3 2.05272 -0.00011 0.00000 0.00013 0.00013 2.05285 R4 2.85388 -0.00006 0.00000 0.00119 0.00119 2.85507 R5 1.90413 -0.00011 0.00000 0.00010 0.00010 1.90424 R6 1.90889 -0.00008 0.00000 0.00007 0.00007 1.90895 A1 2.09964 -0.00020 0.00000 0.00041 0.00040 2.10004 A2 2.10118 0.00055 0.00000 -0.00122 -0.00123 2.09995 A3 2.08153 -0.00038 0.00000 0.00111 0.00111 2.08264 A4 1.59338 -0.00380 0.00000 0.00979 0.00979 1.60317 A5 2.11456 -0.00008 0.00000 0.00025 0.00025 2.11481 A6 2.08660 0.00014 0.00000 -0.00033 -0.00034 2.08626 A7 2.08060 -0.00008 0.00000 0.00033 0.00033 2.08093 D1 -2.27975 0.00224 0.00000 -0.02623 -0.02623 -2.30598 D2 0.90599 0.00287 0.00000 -0.03419 -0.03419 0.87180 D3 -3.08329 0.00048 0.00000 0.03629 0.03629 -3.04700 D4 0.11603 0.00080 0.00000 0.03126 0.03125 0.14729 D5 0.01465 -0.00012 0.00000 0.04411 0.04411 0.05876 D6 -3.06921 0.00020 0.00000 0.03907 0.03907 -3.03014 Item Value Threshold Converged? Maximum Force 0.003800 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.056300 0.001800 NO RMS Displacement 0.022056 0.001200 NO Predicted change in Energy= 7.920921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003191 -0.006075 0.006001 2 8 0 0.008231 0.000583 1.280582 3 7 0 1.141776 0.000072 -0.666082 4 1 0 1.153943 0.076400 -1.670792 5 1 0 2.013576 -0.118968 -0.169849 6 1 0 -0.936360 0.017078 -0.538792 7 8 0 -0.994875 -1.127669 1.339340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.274609 0.000000 3 N 1.322161 2.252649 0.000000 4 H 2.035354 3.166862 1.007678 0.000000 5 H 2.021216 2.477792 1.010175 1.740681 0.000000 6 H 1.086320 2.050036 2.082100 2.377879 2.976030 7 O 2.007960 1.510836 3.139871 3.889485 3.513674 6 7 6 H 0.000000 7 O 2.200284 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 -0.340711 -0.236668 0.307967 2 8 0 0.555169 0.665454 0.217409 3 7 0 -1.549640 -0.028788 -0.185373 4 1 0 -2.290256 -0.698651 -0.050516 5 1 0 -1.724196 0.793418 -0.745696 6 1 0 -0.128662 -1.170574 0.820752 7 8 0 1.574188 -0.328288 -0.289251 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8829756 5.4775551 5.0581038 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 119.6049681360 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999959 -0.009017 0.000515 -0.001049 Ang= -1.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.040019208 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002152808 -0.001181518 -0.001856547 2 8 -0.000725826 0.001230199 0.002475871 3 7 0.001403010 -0.000577705 -0.000415825 4 1 -0.000026037 -0.000483358 0.000139648 5 1 0.000091842 0.000322294 -0.000245803 6 1 0.000399759 0.001984584 -0.000226457 7 8 0.001010060 -0.001294495 0.000129114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475871 RMS 0.001142499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002605852 RMS 0.001060768 Search for a saddle point. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75300 R2 0.00769 0.61742 R3 -0.00085 -0.00052 0.35252 R4 0.02068 0.00711 -0.00084 0.30989 R5 -0.00070 -0.00045 0.00005 -0.00082 0.46369 R6 -0.00025 -0.00018 0.00002 -0.00048 0.00002 A1 -0.00200 -0.00115 0.00014 -0.00159 0.00012 A2 0.00217 0.00147 -0.00017 0.00347 -0.00014 A3 -0.00029 -0.00039 0.00004 -0.00201 0.00003 A4 0.06366 0.02134 -0.00260 -0.01018 -0.00265 A5 -0.00110 -0.00062 0.00007 -0.00069 0.00007 A6 0.00152 0.00098 -0.00012 0.00126 -0.00010 A7 -0.00045 -0.00040 0.00005 -0.00064 0.00004 D1 0.01447 0.00937 -0.00111 0.01335 -0.00096 D2 0.01819 0.01171 -0.00138 0.01684 -0.00120 D3 0.01766 0.00241 -0.00022 0.00338 -0.00027 D4 0.01837 0.00318 -0.00031 0.00487 -0.00034 D5 0.01402 0.00012 0.00005 0.00007 -0.00004 D6 0.01473 0.00090 -0.00004 0.00156 -0.00011 R6 A1 A2 A3 A4 R6 0.45946 A1 0.00005 0.14704 A2 -0.00004 -0.07372 0.11695 A3 -0.00000 -0.07320 -0.04331 0.11650 A4 -0.00163 -0.00465 0.01152 -0.00727 0.15830 A5 0.00003 0.00016 -0.00022 0.00007 -0.00192 A6 -0.00004 -0.00026 0.00033 -0.00009 0.00395 A7 0.00001 0.00011 -0.00011 0.00001 -0.00232 D1 -0.00036 -0.00197 0.00140 0.00087 0.04357 D2 -0.00045 -0.00338 0.00485 -0.00194 0.05488 D3 -0.00029 -0.00076 0.00153 -0.00129 -0.01345 D4 -0.00031 -0.00096 0.00167 -0.00123 -0.00759 D5 -0.00020 0.00054 0.00220 -0.00250 -0.02418 D6 -0.00022 0.00034 0.00234 -0.00244 -0.01832 A5 A6 A7 D1 D2 A5 0.10682 A6 -0.05341 0.10696 A7 -0.05329 -0.05346 0.10660 D1 -0.00128 0.00213 -0.00086 0.03431 D2 -0.00160 0.00265 -0.00106 0.02706 0.04018 D3 0.00019 0.00013 0.00025 0.00622 0.01975 D4 -0.00037 -0.00012 -0.00026 0.00653 0.02003 D5 0.00049 -0.00038 0.00045 0.01338 0.00690 D6 -0.00007 -0.00063 -0.00006 0.01369 0.00718 D3 D4 D5 D6 D3 0.02380 D4 0.01212 0.02755 D5 0.01051 -0.00115 0.01705 D6 -0.00117 0.01428 0.00540 0.02085 ITU= 0 0 0 Eigenvalues --- -0.01445 0.02741 0.02948 0.07706 0.15481 Eigenvalues --- 0.16001 0.16012 0.19306 0.22194 0.31123 Eigenvalues --- 0.35258 0.45947 0.46372 0.61821 0.76425 Eigenvectors required to have negative eigenvalues: D2 D5 A4 D1 D6 1 0.50620 -0.44591 -0.40408 0.36309 -0.33585 D3 D4 R4 R1 A3 1 -0.30531 -0.19525 -0.04922 0.04221 -0.02917 RFO step: Lambda0=4.161324268D-04 Lambda=-5.56598767D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05454779 RMS(Int)= 0.00191061 Iteration 2 RMS(Cart)= 0.00167614 RMS(Int)= 0.00006218 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00006218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40866 0.00261 0.00000 -0.00499 -0.00499 2.40367 R2 2.49852 0.00153 0.00000 0.00163 0.00163 2.50016 R3 2.05285 -0.00019 0.00000 -0.00039 -0.00039 2.05246 R4 2.85507 0.00030 0.00000 0.00824 0.00824 2.86330 R5 1.90424 -0.00018 0.00000 -0.00018 -0.00018 1.90406 R6 1.90895 -0.00008 0.00000 0.00010 0.00010 1.90905 A1 2.10004 -0.00037 0.00000 -0.00143 -0.00154 2.09850 A2 2.09995 0.00057 0.00000 -0.00199 -0.00210 2.09784 A3 2.08264 -0.00021 0.00000 0.00430 0.00418 2.08682 A4 1.60317 0.00033 0.00000 0.07040 0.07040 1.67357 A5 2.11481 -0.00019 0.00000 -0.00129 -0.00139 2.11342 A6 2.08626 0.00036 0.00000 0.00316 0.00306 2.08932 A7 2.08093 -0.00018 0.00000 -0.00069 -0.00078 2.08015 D1 -2.30598 0.00210 0.00000 -0.04651 -0.04654 -2.35252 D2 0.87180 0.00251 0.00000 -0.07518 -0.07515 0.79666 D3 -3.04700 -0.00018 0.00000 0.05846 0.05845 -2.98855 D4 0.14729 -0.00005 0.00000 0.03217 0.03215 0.17944 D5 0.05876 -0.00058 0.00000 0.08673 0.08675 0.14551 D6 -3.03014 -0.00045 0.00000 0.06044 0.06045 -2.96969 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.140482 0.001800 NO RMS Displacement 0.054525 0.001200 NO Predicted change in Energy= 1.860465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008131 -0.015408 -0.009450 2 8 0 0.007674 -0.019977 1.262511 3 7 0 1.151286 0.004506 -0.675180 4 1 0 1.169742 0.139921 -1.673452 5 1 0 2.020704 -0.140558 -0.181593 6 1 0 -0.930369 -0.020719 -0.556107 7 8 0 -1.037686 -1.106342 1.413679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.271970 0.000000 3 N 1.323026 2.250133 0.000000 4 H 2.035281 3.161621 1.007583 0.000000 5 H 2.023795 2.480377 1.010227 1.740243 0.000000 6 H 1.086115 2.046289 2.085211 2.384267 2.977156 7 O 2.075853 1.515195 3.223184 3.994532 3.582092 6 7 6 H 0.000000 7 O 2.251700 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 -0.362402 -0.270317 0.277578 2 8 0 0.541158 0.624358 0.245264 3 7 0 -1.574506 -0.010018 -0.184422 4 1 0 -2.333622 -0.658386 -0.048091 5 1 0 -1.740732 0.841176 -0.702492 6 1 0 -0.145688 -1.250920 0.691218 7 8 0 1.635842 -0.279337 -0.284657 --------------------------------------------------------------------- Rotational constants (GHZ): 32.2065932 5.2423178 4.8859093 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 118.8320311969 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.67D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999308 -0.036963 0.003310 -0.002651 Ang= -4.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039910548 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000672642 0.000447164 0.003347248 2 8 -0.001982518 -0.005052328 -0.003258433 3 7 0.000443422 0.000330213 -0.000668936 4 1 0.000034109 -0.001206493 -0.000196675 5 1 0.000018283 0.001820006 0.000188624 6 1 -0.000256687 0.000410057 0.000132639 7 8 0.001070748 0.003251381 0.000455533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052328 RMS 0.001821882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003024300 RMS 0.001422692 Search for a saddle point. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75089 R2 0.00826 0.61724 R3 -0.00080 -0.00053 0.35252 R4 0.01922 0.00754 -0.00084 0.30914 R5 -0.00070 -0.00045 0.00005 -0.00084 0.46369 R6 -0.00032 -0.00016 0.00002 -0.00052 0.00002 A1 -0.00184 -0.00119 0.00014 -0.00157 0.00012 A2 0.00170 0.00160 -0.00015 0.00310 -0.00014 A3 0.00008 -0.00050 0.00002 -0.00160 0.00002 A4 0.06947 0.01976 -0.00287 -0.00454 -0.00270 A5 -0.00114 -0.00060 0.00008 -0.00078 0.00007 A6 0.00177 0.00091 -0.00013 0.00155 -0.00011 A7 -0.00057 -0.00036 0.00005 -0.00075 0.00004 D1 0.00812 0.01116 -0.00081 0.00705 -0.00091 D2 0.00917 0.01425 -0.00093 0.00755 -0.00111 D3 0.02302 0.00090 -0.00054 0.00949 -0.00035 D4 0.02103 0.00245 -0.00050 0.00817 -0.00039 D5 0.02202 -0.00213 -0.00043 0.00913 -0.00015 D6 0.02003 -0.00058 -0.00038 0.00781 -0.00019 R6 A1 A2 A3 A4 R6 0.45946 A1 0.00005 0.14706 A2 -0.00006 -0.07368 0.11685 A3 0.00002 -0.07327 -0.04325 0.11651 A4 -0.00134 -0.00558 0.01264 -0.00750 0.15075 A5 0.00002 0.00018 -0.00022 0.00005 -0.00208 A6 -0.00003 -0.00031 0.00037 -0.00008 0.00382 A7 0.00001 0.00012 -0.00014 0.00002 -0.00211 D1 -0.00068 -0.00094 0.00018 0.00108 0.05161 D2 -0.00093 -0.00181 0.00316 -0.00180 0.06450 D3 0.00002 -0.00186 0.00246 -0.00107 -0.01600 D4 -0.00014 -0.00159 0.00210 -0.00098 -0.00739 D5 0.00026 -0.00109 0.00360 -0.00221 -0.02829 D6 0.00009 -0.00082 0.00324 -0.00212 -0.01968 A5 A6 A7 D1 D2 A5 0.10683 A6 -0.05342 0.10697 A7 -0.05329 -0.05345 0.10660 D1 -0.00110 0.00227 -0.00109 0.02572 D2 -0.00128 0.00273 -0.00136 0.01691 0.02907 D3 -0.00010 0.00030 0.00039 0.00871 0.02064 D4 -0.00057 0.00006 -0.00021 0.00611 0.01781 D5 0.00007 -0.00015 0.00066 0.01742 0.00877 D6 -0.00039 -0.00039 0.00006 0.01482 0.00594 D3 D4 D5 D6 D3 0.02781 D4 0.01623 0.03088 D5 0.01607 0.00473 0.02474 D6 0.00449 0.01938 0.01340 0.02828 ITU= 0 0 0 0 Eigenvalues --- -0.03086 0.02733 0.03022 0.08517 0.15536 Eigenvalues --- 0.16001 0.16010 0.19419 0.22189 0.31008 Eigenvalues --- 0.35258 0.45947 0.46372 0.61808 0.76360 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D5 D3 1 -0.55605 -0.46680 0.46089 0.35582 0.26739 D6 D4 R1 A2 A3 1 0.20741 0.11898 -0.05617 -0.03410 0.02557 RFO step: Lambda0=1.535873598D-04 Lambda=-2.06912266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02149795 RMS(Int)= 0.00026518 Iteration 2 RMS(Cart)= 0.00024054 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40367 -0.00280 0.00000 0.00210 0.00210 2.40577 R2 2.50016 0.00078 0.00000 0.00104 0.00104 2.50119 R3 2.05246 0.00015 0.00000 0.00017 0.00017 2.05263 R4 2.86330 -0.00302 0.00000 -0.00749 -0.00749 2.85582 R5 1.90406 0.00003 0.00000 -0.00004 -0.00004 1.90401 R6 1.90905 -0.00015 0.00000 -0.00030 -0.00030 1.90876 A1 2.09850 0.00053 0.00000 0.00128 0.00121 2.09971 A2 2.09784 -0.00050 0.00000 0.00102 0.00095 2.09880 A3 2.08682 -0.00003 0.00000 -0.00244 -0.00250 2.08432 A4 1.67357 0.00217 0.00000 -0.02371 -0.02371 1.64986 A5 2.11342 0.00012 0.00000 0.00061 0.00061 2.11403 A6 2.08932 -0.00003 0.00000 -0.00040 -0.00040 2.08892 A7 2.08015 -0.00008 0.00000 -0.00025 -0.00025 2.07990 D1 -2.35252 -0.00223 0.00000 0.01165 0.01163 -2.34089 D2 0.79666 -0.00199 0.00000 0.03327 0.03328 0.82994 D3 -2.98855 -0.00087 0.00000 -0.02492 -0.02493 -3.01348 D4 0.17944 -0.00139 0.00000 -0.02340 -0.02341 0.15603 D5 0.14551 -0.00111 0.00000 -0.04640 -0.04639 0.09912 D6 -2.96969 -0.00163 0.00000 -0.04487 -0.04486 -3.01455 Item Value Threshold Converged? Maximum Force 0.003024 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.051648 0.001800 NO RMS Displacement 0.021497 0.001200 NO Predicted change in Energy=-2.651601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006636 -0.015894 -0.003560 2 8 0 0.008033 -0.017593 1.269518 3 7 0 1.148511 0.000822 -0.672659 4 1 0 1.163886 0.112590 -1.673882 5 1 0 2.020144 -0.124151 -0.177807 6 1 0 -0.932133 -0.000732 -0.549748 7 8 0 -1.025593 -1.113620 1.388547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273081 0.000000 3 N 1.323575 2.252350 0.000000 4 H 2.036102 3.164893 1.007559 0.000000 5 H 2.023932 2.480867 1.010070 1.739961 0.000000 6 H 1.086204 2.047908 2.084272 2.381138 2.978174 7 O 2.051454 1.511233 3.196448 3.959278 3.564973 6 7 6 H 0.000000 7 O 2.237017 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 -0.354364 -0.260543 0.285548 2 8 0 0.546758 0.637391 0.236274 3 7 0 -1.567191 -0.016109 -0.184721 4 1 0 -2.318710 -0.674491 -0.054606 5 1 0 -1.740675 0.832679 -0.704051 6 1 0 -0.142021 -1.224647 0.738596 7 8 0 1.615483 -0.294581 -0.286296 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4918642 5.3168456 4.9399958 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 119.1005572119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999936 0.011234 -0.001197 0.000827 Ang= 1.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039949967 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501305 0.001015138 0.001310028 2 8 -0.000768719 -0.002240396 -0.001807745 3 7 -0.000098511 -0.000093201 -0.000029267 4 1 -0.000048314 -0.000744362 -0.000087378 5 1 0.000073836 0.000902989 0.000096955 6 1 0.000050882 0.000215086 0.000072383 7 8 0.000289521 0.000944746 0.000445025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240396 RMS 0.000831472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463873 RMS 0.000628605 Search for a saddle point. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.74605 R2 0.00903 0.61724 R3 -0.00099 -0.00048 0.35252 R4 0.01341 0.00783 -0.00119 0.30421 R5 -0.00073 -0.00045 0.00005 -0.00087 0.46369 R6 -0.00049 -0.00016 0.00001 -0.00060 0.00001 A1 -0.00094 -0.00124 0.00019 -0.00080 0.00013 A2 0.00141 0.00165 -0.00018 0.00281 -0.00014 A3 -0.00060 -0.00050 -0.00002 -0.00211 0.00002 A4 0.07382 0.01820 -0.00304 0.00237 -0.00270 A5 -0.00113 -0.00057 0.00009 -0.00089 0.00007 A6 0.00220 0.00086 -0.00013 0.00198 -0.00011 A7 -0.00085 -0.00036 0.00004 -0.00094 0.00004 D1 0.00428 0.01127 -0.00107 0.00407 -0.00093 D2 0.01017 0.01483 -0.00087 0.00663 -0.00115 D3 0.01771 0.00122 -0.00077 0.00460 -0.00035 D4 0.01194 0.00280 -0.00089 0.00066 -0.00039 D5 0.01190 -0.00227 -0.00097 0.00218 -0.00013 D6 0.00613 -0.00069 -0.00109 -0.00176 -0.00016 R6 A1 A2 A3 A4 R6 0.45946 A1 0.00006 0.14693 A2 -0.00007 -0.07363 0.11684 A3 0.00001 -0.07319 -0.04329 0.11647 A4 -0.00103 -0.00670 0.01322 -0.00687 0.14879 A5 0.00002 0.00019 -0.00023 0.00005 -0.00232 A6 -0.00001 -0.00038 0.00041 -0.00005 0.00359 A7 0.00000 0.00016 -0.00016 0.00001 -0.00178 D1 -0.00072 -0.00047 0.00001 0.00077 0.05644 D2 -0.00101 -0.00172 0.00329 -0.00208 0.06329 D3 -0.00008 -0.00109 0.00209 -0.00151 -0.01124 D4 -0.00027 -0.00038 0.00145 -0.00157 0.00123 D5 0.00021 0.00005 0.00292 -0.00268 -0.01756 D6 0.00002 0.00076 0.00227 -0.00274 -0.00509 A5 A6 A7 D1 D2 A5 0.10684 A6 -0.05343 0.10695 A7 -0.05330 -0.05344 0.10659 D1 -0.00120 0.00254 -0.00120 0.02418 D2 -0.00123 0.00288 -0.00151 0.01630 0.03190 D3 -0.00013 0.00059 0.00023 0.00547 0.01939 D4 -0.00065 0.00047 -0.00041 0.00147 0.01475 D5 -0.00011 0.00026 0.00054 0.01324 0.00411 D6 -0.00062 0.00015 -0.00010 0.00925 -0.00053 D3 D4 D5 D6 D3 0.02378 D4 0.01000 0.02208 D5 0.01005 -0.00308 0.01917 D6 -0.00372 0.00899 0.00604 0.01875 ITU= 0 0 0 0 0 Eigenvalues --- -0.02256 0.02592 0.03236 0.05305 0.15441 Eigenvalues --- 0.16001 0.16010 0.19132 0.22216 0.30405 Eigenvalues --- 0.35262 0.45947 0.46372 0.61784 0.75799 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D5 D3 1 -0.52919 -0.51719 0.44800 0.33444 0.32350 D6 D4 R1 A2 A3 1 0.12952 0.11858 -0.04886 -0.03305 0.02481 RFO step: Lambda0=2.721291874D-05 Lambda=-8.12828407D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242824 RMS(Int)= 0.00008739 Iteration 2 RMS(Cart)= 0.00010314 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40577 -0.00136 0.00000 0.00000 0.00000 2.40577 R2 2.50119 -0.00005 0.00000 -0.00031 -0.00031 2.50088 R3 2.05263 -0.00008 0.00000 -0.00047 -0.00047 2.05216 R4 2.85582 -0.00085 0.00000 -0.00268 -0.00268 2.85314 R5 1.90401 0.00000 0.00000 -0.00003 -0.00003 1.90398 R6 1.90876 -0.00000 0.00000 0.00002 0.00002 1.90877 A1 2.09971 0.00014 0.00000 0.00058 0.00057 2.10028 A2 2.09880 -0.00009 0.00000 0.00109 0.00109 2.09989 A3 2.08432 -0.00005 0.00000 -0.00161 -0.00161 2.08270 A4 1.64986 0.00146 0.00000 -0.00369 -0.00369 1.64617 A5 2.11403 -0.00003 0.00000 -0.00033 -0.00033 2.11370 A6 2.08892 0.00005 0.00000 0.00031 0.00031 2.08923 A7 2.07990 -0.00001 0.00000 0.00009 0.00009 2.07999 D1 -2.34089 -0.00051 0.00000 0.01144 0.01144 -2.32944 D2 0.82994 -0.00074 0.00000 0.00917 0.00917 0.83911 D3 -3.01348 -0.00073 0.00000 -0.02489 -0.02489 -3.03838 D4 0.15603 -0.00087 0.00000 -0.02770 -0.02770 0.12833 D5 0.09912 -0.00050 0.00000 -0.02259 -0.02259 0.07652 D6 -3.01455 -0.00064 0.00000 -0.02540 -0.02540 -3.03995 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.033656 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-2.708283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006198 -0.011855 -0.001315 2 8 0 0.008364 -0.020707 1.271733 3 7 0 1.147236 -0.001163 -0.671638 4 1 0 1.160899 0.094780 -1.674510 5 1 0 2.020136 -0.112296 -0.175701 6 1 0 -0.931979 0.012266 -0.547704 7 8 0 -1.021371 -1.119603 1.379542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273081 0.000000 3 N 1.323410 2.252577 0.000000 4 H 2.035752 3.165758 1.007543 0.000000 5 H 2.023968 2.480057 1.010079 1.739999 0.000000 6 H 1.085956 2.048337 2.082949 2.378369 2.978068 7 O 2.046893 1.509817 3.187648 3.945157 3.561490 6 7 6 H 0.000000 7 O 2.236827 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 -0.353252 -0.255817 0.291935 2 8 0 0.548773 0.640595 0.232521 3 7 0 -1.564195 -0.018299 -0.186203 4 1 0 -2.310767 -0.684302 -0.066984 5 1 0 -1.741778 0.833960 -0.698433 6 1 0 -0.143881 -1.214073 0.757993 7 8 0 1.609391 -0.299668 -0.287616 --------------------------------------------------------------------- Rotational constants (GHZ): 31.2322799 5.3389348 4.9581955 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 119.1827571705 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003665 -0.000280 0.000330 Ang= 0.42 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=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039981782 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000446948 -0.000119589 0.000475031 2 8 -0.000270934 -0.000763321 -0.000623923 3 7 -0.000094681 0.000268507 -0.000036326 4 1 -0.000000768 -0.000230123 -0.000034291 5 1 0.000013020 0.000261167 0.000039348 6 1 -0.000116950 0.000083358 0.000030564 7 8 0.000023365 0.000500002 0.000149597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763321 RMS 0.000307524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532117 RMS 0.000260515 Search for a saddle point. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73078 R2 0.00818 0.61676 R3 -0.00127 -0.00061 0.35256 R4 0.00289 0.00746 -0.00126 0.29710 R5 -0.00069 -0.00045 0.00006 -0.00082 0.46369 R6 -0.00043 -0.00009 0.00002 -0.00059 0.00002 A1 0.00134 -0.00116 0.00024 0.00082 0.00012 A2 -0.00027 0.00168 -0.00027 0.00155 -0.00014 A3 -0.00106 -0.00059 0.00003 -0.00238 0.00003 A4 0.09580 0.01897 -0.00290 0.01736 -0.00286 A5 -0.00156 -0.00065 0.00010 -0.00113 0.00007 A6 0.00319 0.00098 -0.00014 0.00252 -0.00012 A7 -0.00110 -0.00034 0.00005 -0.00109 0.00004 D1 -0.00933 0.01027 -0.00174 -0.00357 -0.00087 D2 -0.00736 0.01340 -0.00155 -0.00327 -0.00107 D3 0.01164 0.00068 -0.00008 -0.00028 -0.00026 D4 -0.00195 0.00142 -0.00013 -0.00797 -0.00018 D5 0.00968 -0.00240 -0.00027 -0.00047 -0.00006 D6 -0.00391 -0.00166 -0.00033 -0.00816 0.00002 R6 A1 A2 A3 A4 R6 0.45945 A1 0.00006 0.14658 A2 -0.00008 -0.07340 0.11674 A3 0.00002 -0.07308 -0.04340 0.11648 A4 -0.00099 -0.00992 0.01589 -0.00645 0.12328 A5 0.00003 0.00026 -0.00030 0.00005 -0.00207 A6 -0.00002 -0.00051 0.00056 -0.00006 0.00291 A7 0.00000 0.00019 -0.00020 0.00001 -0.00159 D1 -0.00064 0.00101 -0.00099 0.00034 0.07170 D2 -0.00089 0.00030 0.00175 -0.00247 0.08315 D3 -0.00005 0.00051 0.00059 -0.00154 -0.00289 D4 -0.00019 0.00225 -0.00114 -0.00154 0.01492 D5 0.00020 0.00113 0.00195 -0.00274 -0.01373 D6 0.00006 0.00286 0.00022 -0.00275 0.00408 A5 A6 A7 D1 D2 A5 0.10684 A6 -0.05343 0.10698 A7 -0.05329 -0.05345 0.10659 D1 -0.00154 0.00295 -0.00120 0.02062 D2 -0.00162 0.00340 -0.00152 0.00903 0.02002 D3 -0.00010 0.00075 0.00013 -0.00285 0.01146 D4 -0.00054 0.00030 -0.00036 -0.00709 0.00586 D5 -0.00002 0.00032 0.00046 0.00857 0.00071 D6 -0.00046 -0.00014 -0.00004 0.00434 -0.00489 D3 D4 D5 D6 D3 0.02258 D4 0.00565 0.01896 D5 0.00847 -0.00712 0.01635 D6 -0.00846 0.00620 0.00076 0.01541 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05381 0.01802 0.03216 0.03636 0.15395 Eigenvalues --- 0.16000 0.16009 0.18942 0.22253 0.29886 Eigenvalues --- 0.35266 0.45946 0.46373 0.61738 0.74695 Eigenvectors required to have negative eigenvalues: D2 A4 D1 D5 D4 1 -0.59462 0.56625 -0.51309 0.17023 -0.11362 D3 R1 R4 A2 D6 1 0.09033 -0.08470 -0.04116 -0.03807 -0.03372 RFO step: Lambda0=1.267944254D-05 Lambda=-1.56297259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715532 RMS(Int)= 0.00003237 Iteration 2 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40577 -0.00047 0.00000 0.00074 0.00074 2.40651 R2 2.50088 -0.00005 0.00000 -0.00026 -0.00026 2.50062 R3 2.05216 0.00009 0.00000 0.00022 0.00022 2.05238 R4 2.85314 -0.00037 0.00000 -0.00132 -0.00132 2.85182 R5 1.90398 0.00001 0.00000 0.00000 0.00000 1.90398 R6 1.90877 0.00000 0.00000 0.00002 0.00002 1.90879 A1 2.10028 0.00015 0.00000 0.00063 0.00062 2.10090 A2 2.09989 -0.00015 0.00000 -0.00007 -0.00009 2.09980 A3 2.08270 0.00001 0.00000 -0.00081 -0.00082 2.08188 A4 1.64617 0.00050 0.00000 -0.00693 -0.00693 1.63925 A5 2.11370 0.00002 0.00000 0.00006 0.00005 2.11376 A6 2.08923 -0.00002 0.00000 -0.00021 -0.00022 2.08901 A7 2.07999 -0.00000 0.00000 0.00007 0.00007 2.08005 D1 -2.32944 -0.00053 0.00000 0.00172 0.00172 -2.32773 D2 0.83911 -0.00040 0.00000 0.01241 0.01242 0.85152 D3 -3.03838 -0.00012 0.00000 -0.00977 -0.00977 -3.04815 D4 0.12833 -0.00015 0.00000 -0.00566 -0.00566 0.12267 D5 0.07652 -0.00026 0.00000 -0.02035 -0.02035 0.05617 D6 -3.03995 -0.00029 0.00000 -0.01624 -0.01624 -3.05619 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.018288 0.001800 NO RMS Displacement 0.007156 0.001200 NO Predicted change in Energy=-1.479678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006047 -0.012867 0.000322 2 8 0 0.008439 -0.020515 1.273768 3 7 0 1.146425 -0.001513 -0.670838 4 1 0 1.158880 0.085103 -1.674576 5 1 0 2.020026 -0.106272 -0.174722 6 1 0 -0.932137 0.019703 -0.545845 7 8 0 -1.018196 -1.122216 1.372301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273471 0.000000 3 N 1.323271 2.253190 0.000000 4 H 2.035658 3.166607 1.007545 0.000000 5 H 2.023728 2.480314 1.010091 1.740046 0.000000 6 H 1.086070 2.048729 2.082425 2.377113 2.978064 7 O 2.040111 1.509116 3.180562 3.934557 3.557557 6 7 6 H 0.000000 7 O 2.233980 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 -0.351023 -0.252970 0.293427 2 8 0 0.550305 0.644389 0.229514 3 7 0 -1.562285 -0.019982 -0.185746 4 1 0 -2.305623 -0.690243 -0.070215 5 1 0 -1.742353 0.831646 -0.698180 6 1 0 -0.143609 -1.204974 0.773237 7 8 0 1.603910 -0.304230 -0.287662 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0455713 5.3597770 4.9723934 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 119.2533428088 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003377 -0.000328 0.000233 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039982068 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095033 0.000308696 0.000110251 2 8 0.000056766 -0.000066739 -0.000140452 3 7 0.000048025 0.000021038 0.000033517 4 1 -0.000003326 -0.000047835 0.000003980 5 1 0.000005436 -0.000045674 -0.000021125 6 1 0.000022053 -0.000129262 0.000014081 7 8 -0.000033922 -0.000040224 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308696 RMS 0.000090710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139939 RMS 0.000060160 Search for a saddle point. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73136 R2 0.00804 0.61689 R3 -0.00108 -0.00052 0.35261 R4 0.00212 0.00674 -0.00149 0.29890 R5 -0.00067 -0.00042 0.00007 -0.00089 0.46369 R6 -0.00042 -0.00014 0.00001 -0.00042 0.00001 A1 0.00173 -0.00103 0.00030 0.00056 0.00013 A2 -0.00042 0.00156 -0.00029 0.00167 -0.00015 A3 -0.00134 -0.00060 -0.00001 -0.00222 0.00002 A4 0.09801 0.01856 -0.00306 0.01953 -0.00294 A5 -0.00157 -0.00057 0.00013 -0.00138 0.00008 A6 0.00332 0.00090 -0.00016 0.00279 -0.00012 A7 -0.00111 -0.00034 0.00005 -0.00112 0.00004 D1 -0.01226 0.00904 -0.00194 -0.00246 -0.00091 D2 -0.00792 0.01227 -0.00126 -0.00350 -0.00102 D3 0.01113 0.00142 -0.00016 -0.00089 -0.00032 D4 -0.00487 0.00155 -0.00037 -0.00780 -0.00026 D5 0.00682 -0.00175 -0.00084 0.00023 -0.00021 D6 -0.00918 -0.00161 -0.00104 -0.00669 -0.00016 R6 A1 A2 A3 A4 R6 0.45946 A1 0.00003 0.14664 A2 -0.00006 -0.07341 0.11674 A3 0.00003 -0.07314 -0.04339 0.11654 A4 -0.00086 -0.01038 0.01636 -0.00644 0.12136 A5 0.00001 0.00030 -0.00033 0.00003 -0.00223 A6 -0.00001 -0.00056 0.00059 -0.00004 0.00309 A7 0.00000 0.00019 -0.00019 0.00000 -0.00160 D1 -0.00042 0.00096 -0.00115 0.00061 0.07333 D2 -0.00073 0.00081 0.00137 -0.00260 0.08456 D3 -0.00013 0.00049 0.00060 -0.00156 -0.00264 D4 -0.00017 0.00210 -0.00125 -0.00128 0.01522 D5 0.00018 0.00055 0.00218 -0.00238 -0.01327 D6 0.00015 0.00217 0.00033 -0.00210 0.00458 A5 A6 A7 D1 D2 A5 0.10686 A6 -0.05345 0.10699 A7 -0.05329 -0.05344 0.10659 D1 -0.00177 0.00308 -0.00116 0.02182 D2 -0.00163 0.00330 -0.00141 0.00807 0.02052 D3 -0.00016 0.00100 -0.00002 -0.00429 0.01077 D4 -0.00070 0.00050 -0.00048 -0.00605 0.00564 D5 -0.00030 0.00079 0.00023 0.00925 -0.00143 D6 -0.00084 0.00029 -0.00024 0.00748 -0.00656 D3 D4 D5 D6 D3 0.02111 D4 0.00308 0.01849 D5 0.00626 -0.00845 0.01691 D6 -0.01176 0.00695 0.00219 0.02090 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05640 0.01810 0.03293 0.04052 0.15412 Eigenvalues --- 0.16000 0.16010 0.18976 0.22273 0.30108 Eigenvalues --- 0.35274 0.45947 0.46373 0.61738 0.74812 Eigenvectors required to have negative eigenvalues: D2 A4 D1 D5 D4 1 0.59251 -0.57549 0.51439 -0.14954 0.10856 R1 D3 R4 A2 D6 1 0.08897 -0.07343 0.04335 0.04045 0.03245 RFO step: Lambda0=1.761856216D-10 Lambda=-1.06711548D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098798 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40651 -0.00014 0.00000 -0.00011 -0.00011 2.40640 R2 2.50062 0.00003 0.00000 0.00008 0.00008 2.50070 R3 2.05238 -0.00003 0.00000 -0.00007 -0.00007 2.05231 R4 2.85182 0.00005 0.00000 0.00021 0.00021 2.85202 R5 1.90398 -0.00001 0.00000 -0.00002 -0.00002 1.90397 R6 1.90879 -0.00000 0.00000 -0.00001 -0.00001 1.90879 A1 2.10090 -0.00003 0.00000 -0.00013 -0.00013 2.10077 A2 2.09980 0.00002 0.00000 0.00012 0.00012 2.09992 A3 2.08188 0.00002 0.00000 0.00014 0.00013 2.08201 A4 1.63925 -0.00001 0.00000 -0.00002 -0.00002 1.63923 A5 2.11376 -0.00001 0.00000 -0.00009 -0.00009 2.11367 A6 2.08901 0.00002 0.00000 0.00013 0.00013 2.08914 A7 2.08005 -0.00001 0.00000 -0.00009 -0.00009 2.07997 D1 -2.32773 0.00008 0.00000 0.00207 0.00207 -2.32565 D2 0.85152 -0.00007 0.00000 -0.00177 -0.00177 0.84975 D3 -3.04815 -0.00012 0.00000 -0.00263 -0.00263 -3.05078 D4 0.12267 -0.00004 0.00000 -0.00084 -0.00084 0.12184 D5 0.05617 0.00004 0.00000 0.00117 0.00117 0.05734 D6 -3.05619 0.00012 0.00000 0.00297 0.00297 -3.05323 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-5.334687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005909 -0.011395 0.000501 2 8 0 0.008429 -0.020244 1.273879 3 7 0 1.146353 -0.001048 -0.670644 4 1 0 1.158774 0.084237 -1.674487 5 1 0 2.019895 -0.106793 -0.174639 6 1 0 -0.932303 0.019435 -0.545645 7 8 0 -1.017573 -1.122770 1.371444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273411 0.000000 3 N 1.323313 2.253089 0.000000 4 H 2.035640 3.166556 1.007536 0.000000 5 H 2.023837 2.480260 1.010088 1.739990 0.000000 6 H 1.086033 2.048712 2.082512 2.377201 2.978095 7 O 2.040136 1.509225 3.179774 3.933326 3.556514 6 7 6 H 0.000000 7 O 2.233189 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 -0.351076 -0.252304 0.294716 2 8 0 0.550375 0.644730 0.229196 3 7 0 -1.561979 -0.020160 -0.185889 4 1 0 -2.304920 -0.690987 -0.071179 5 1 0 -1.741773 0.830573 -0.699897 6 1 0 -0.143120 -1.204508 0.773807 7 8 0 1.603390 -0.304747 -0.287921 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0087096 5.3615154 4.9741979 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 119.2563196782 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000439 -0.000014 0.000019 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039982548 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027845 -0.000083676 -0.000005068 2 8 -0.000007469 0.000016178 -0.000005481 3 7 -0.000004130 0.000101935 0.000011812 4 1 0.000000603 -0.000017462 -0.000004278 5 1 -0.000004616 -0.000035024 -0.000005172 6 1 -0.000006699 0.000009098 0.000003335 7 8 -0.000005535 0.000008951 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101935 RMS 0.000031297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045367 RMS 0.000015639 Search for a saddle point. Step number 8 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73120 R2 0.00765 0.61741 R3 -0.00110 -0.00047 0.35265 R4 0.00255 0.00610 -0.00170 0.30085 R5 -0.00065 -0.00043 0.00008 -0.00097 0.46370 R6 -0.00038 -0.00020 -0.00002 -0.00025 0.00001 A1 0.00179 -0.00101 0.00037 0.00022 0.00016 A2 -0.00049 0.00152 -0.00037 0.00198 -0.00017 A3 -0.00133 -0.00054 -0.00003 -0.00216 0.00000 A4 0.09833 0.01778 -0.00320 0.02075 -0.00298 A5 -0.00162 -0.00052 0.00017 -0.00160 0.00009 A6 0.00333 0.00088 -0.00021 0.00304 -0.00015 A7 -0.00110 -0.00039 0.00005 -0.00113 0.00005 D1 -0.01248 0.00945 -0.00248 -0.00141 -0.00120 D2 -0.00797 0.01143 -0.00108 -0.00289 -0.00086 D3 0.01082 0.00049 0.00034 -0.00112 0.00002 D4 -0.00424 0.00110 0.00004 -0.00832 -0.00007 D5 0.00634 -0.00143 -0.00105 0.00041 -0.00032 D6 -0.00872 -0.00082 -0.00135 -0.00678 -0.00041 R6 A1 A2 A3 A4 R6 0.45947 A1 0.00000 0.14676 A2 -0.00003 -0.07353 0.11687 A3 0.00004 -0.07320 -0.04334 0.11654 A4 -0.00072 -0.01051 0.01648 -0.00649 0.12147 A5 -0.00002 0.00037 -0.00040 0.00003 -0.00237 A6 0.00003 -0.00066 0.00069 -0.00003 0.00322 A7 -0.00001 0.00023 -0.00023 0.00001 -0.00155 D1 -0.00011 -0.00014 0.00004 0.00071 0.07205 D2 -0.00086 0.00138 0.00065 -0.00249 0.08540 D3 -0.00049 0.00173 -0.00086 -0.00142 -0.00097 D4 -0.00032 0.00286 -0.00206 -0.00146 0.01563 D5 0.00025 0.00015 0.00261 -0.00225 -0.01372 D6 0.00043 0.00127 0.00140 -0.00228 0.00288 A5 A6 A7 D1 D2 A5 0.10688 A6 -0.05348 0.10703 A7 -0.05330 -0.05344 0.10658 D1 -0.00203 0.00349 -0.00114 0.02602 D2 -0.00172 0.00336 -0.00156 0.00638 0.02001 D3 -0.00011 0.00086 -0.00025 -0.00718 0.00999 D4 -0.00047 0.00015 -0.00041 -0.01104 0.00833 D5 -0.00043 0.00100 0.00016 0.01221 -0.00341 D6 -0.00079 0.00029 0.00000 0.00835 -0.00507 D3 D4 D5 D6 D3 0.01977 D4 0.00820 0.02283 D5 0.00277 -0.01096 0.01832 D6 -0.00880 0.00367 0.00459 0.01706 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05630 0.01833 0.02661 0.05097 0.15397 Eigenvalues --- 0.16000 0.16010 0.18936 0.22307 0.30342 Eigenvalues --- 0.35283 0.45948 0.46374 0.61786 0.74798 Eigenvectors required to have negative eigenvalues: D2 A4 D1 D5 D4 1 0.60276 -0.57536 0.50342 -0.15220 0.11520 R1 D3 R4 A2 A1 1 0.08874 -0.05497 0.04256 0.04013 -0.02680 RFO step: Lambda0=3.397156414D-09 Lambda=-1.13763400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024046 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40640 -0.00000 0.00000 0.00003 0.00003 2.40643 R2 2.50070 -0.00001 0.00000 -0.00001 -0.00001 2.50069 R3 2.05231 0.00000 0.00000 0.00001 0.00001 2.05232 R4 2.85202 -0.00000 0.00000 0.00006 0.00006 2.85208 R5 1.90397 0.00000 0.00000 0.00001 0.00001 1.90397 R6 1.90879 -0.00000 0.00000 -0.00001 -0.00001 1.90878 A1 2.10077 0.00001 0.00000 0.00002 0.00002 2.10078 A2 2.09992 -0.00001 0.00000 -0.00005 -0.00005 2.09987 A3 2.08201 0.00000 0.00000 0.00002 0.00002 2.08203 A4 1.63923 0.00001 0.00000 -0.00007 -0.00007 1.63915 A5 2.11367 0.00000 0.00000 -0.00001 -0.00001 2.11366 A6 2.08914 -0.00000 0.00000 -0.00002 -0.00002 2.08912 A7 2.07997 -0.00000 0.00000 -0.00002 -0.00002 2.07994 D1 -2.32565 -0.00003 0.00000 -0.00038 -0.00038 -2.32603 D2 0.84975 0.00000 0.00000 0.00014 0.00014 0.84989 D3 -3.05078 0.00000 0.00000 -0.00025 -0.00025 -3.05103 D4 0.12184 0.00005 0.00000 0.00140 0.00140 0.12324 D5 0.05734 -0.00003 0.00000 -0.00076 -0.00076 0.05658 D6 -3.05323 0.00001 0.00000 0.00089 0.00089 -3.05233 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-5.518273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3233 -DE/DX = 0.0 ! ! R3 R(1,6) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0075 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.365 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3165 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.2906 -DE/DX = 0.0 ! ! A4 A(1,2,7) 93.9207 -DE/DX = 0.0 ! ! A5 A(1,3,4) 121.1043 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.6989 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.1733 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -133.2502 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 48.6873 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -174.7968 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 6.9808 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 3.2854 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -174.9369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005909 -0.011395 0.000501 2 8 0 0.008429 -0.020244 1.273879 3 7 0 1.146353 -0.001048 -0.670644 4 1 0 1.158774 0.084237 -1.674487 5 1 0 2.019895 -0.106793 -0.174639 6 1 0 -0.932303 0.019435 -0.545645 7 8 0 -1.017573 -1.122770 1.371444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273411 0.000000 3 N 1.323313 2.253089 0.000000 4 H 2.035640 3.166556 1.007536 0.000000 5 H 2.023837 2.480260 1.010088 1.739990 0.000000 6 H 1.086033 2.048712 2.082512 2.377201 2.978095 7 O 2.040136 1.509225 3.179774 3.933326 3.556514 6 7 6 H 0.000000 7 O 2.233189 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 -0.351076 -0.252304 0.294716 2 8 0 0.550375 0.644730 0.229196 3 7 0 -1.561979 -0.020160 -0.185889 4 1 0 -2.304920 -0.690987 -0.071179 5 1 0 -1.741773 0.830573 -0.699897 6 1 0 -0.143120 -1.204508 0.773807 7 8 0 1.603390 -0.304747 -0.287921 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0087096 5.3615154 4.9741979 ********************************************************************** 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 -- -19.20240 -19.09549 -14.40733 -10.33085 -1.13949 Alpha occ. eigenvalues -- -0.99142 -0.82686 -0.68986 -0.61795 -0.55764 Alpha occ. eigenvalues -- -0.48720 -0.47231 -0.38642 -0.36056 -0.23582 Alpha occ. eigenvalues -- -0.21548 Alpha virt. eigenvalues -- -0.06281 -0.02898 0.00993 0.02851 0.04143 Alpha virt. eigenvalues -- 0.05596 0.07416 0.08381 0.10994 0.12783 Alpha virt. eigenvalues -- 0.15487 0.17758 0.19264 0.20260 0.22767 Alpha virt. eigenvalues -- 0.23862 0.25115 0.26701 0.28270 0.29553 Alpha virt. eigenvalues -- 0.33060 0.35710 0.38379 0.45739 0.45880 Alpha virt. eigenvalues -- 0.52566 0.55456 0.59355 0.62964 0.65593 Alpha virt. eigenvalues -- 0.67357 0.72641 0.75688 0.80396 0.84862 Alpha virt. eigenvalues -- 0.91842 0.93218 0.99868 1.01734 1.06501 Alpha virt. eigenvalues -- 1.07758 1.12305 1.13213 1.15682 1.19955 Alpha virt. eigenvalues -- 1.21742 1.33761 1.36547 1.44164 1.45684 Alpha virt. eigenvalues -- 1.50929 1.54899 1.59504 1.64338 1.66952 Alpha virt. eigenvalues -- 1.69182 1.71783 1.74210 1.76780 1.91681 Alpha virt. eigenvalues -- 1.97240 2.02985 2.05995 2.10017 2.19942 Alpha virt. eigenvalues -- 2.29636 2.42662 2.47545 2.52427 2.65427 Alpha virt. eigenvalues -- 2.67900 2.73885 2.75794 2.81970 3.13691 Alpha virt. eigenvalues -- 3.22577 3.32743 3.34524 3.38290 3.49101 Alpha virt. eigenvalues -- 3.63564 3.79656 3.92160 4.75383 4.76049 Alpha virt. eigenvalues -- 4.85195 4.86739 4.87314 4.95481 5.03828 Alpha virt. eigenvalues -- 5.07289 5.08372 5.30815 5.38187 5.48085 Alpha virt. eigenvalues -- 5.90537 6.74342 6.79658 6.84165 6.95575 Alpha virt. eigenvalues -- 6.98470 6.99017 7.09520 7.16697 7.24889 Alpha virt. eigenvalues -- 7.40604 23.99189 35.53291 49.90037 49.93080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571710 0.320879 0.383467 -0.026827 -0.004056 0.441303 2 O 0.320879 7.970478 -0.078779 0.006652 0.015617 -0.005841 3 N 0.383467 -0.078779 6.324216 0.360649 0.338410 -0.088148 4 H -0.026827 0.006652 0.360649 0.432858 -0.017855 0.001995 5 H -0.004056 0.015617 0.338410 -0.017855 0.410263 0.007766 6 H 0.441303 -0.005841 -0.088148 0.001995 0.007766 0.522587 7 O 0.046722 -0.029960 0.030186 -0.001846 -0.004468 -0.034125 7 1 C 0.046722 2 O -0.029960 3 N 0.030186 4 H -0.001846 5 H -0.004468 6 H -0.034125 7 O 8.444406 Mulliken charges: 1 1 C 0.266801 2 O -0.199046 3 N -0.270001 4 H 0.244374 5 H 0.254323 6 H 0.154463 7 O -0.450915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421264 2 O -0.199046 3 N 0.228696 7 O -0.450915 Electronic spatial extent (au): = 261.9880 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1256 Y= -0.6002 Z= 0.5032 Tot= 7.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4493 YY= -21.9076 ZZ= -23.7408 XY= 1.0831 XZ= 2.1658 YZ= -2.1293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2499 YY= 0.7917 ZZ= -1.0416 XY= 1.0831 XZ= 2.1658 YZ= -2.1293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1601 YYY= 0.4565 ZZZ= 0.7688 XYY= -4.6223 XXY= -0.5837 XXZ= -2.7936 XZZ= -1.6479 YZZ= 0.9869 YYZ= -0.1258 XYZ= 2.2434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.1049 YYYY= -48.1494 ZZZZ= -36.0079 XXXY= 9.2191 XXXZ= 7.7915 YYYX= 0.9126 YYYZ= -2.7548 ZZZX= 2.7705 ZZZY= -1.8809 XXYY= -39.7841 XXZZ= -45.8849 YYZZ= -13.0913 XXYZ= -2.4386 YYXZ= 1.5973 ZZXY= -1.2985 N-N= 1.192563196782D+02 E-N=-8.150366671925D+02 KE= 2.442321031403D+02 B after Tr= -0.000980 -0.004693 -0.005508 Rot= 0.999963 0.002263 0.000998 -0.008299 Ang= 0.99 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.27341102 B2=1.32331298 B3=1.0075359 B4=1.01008792 B5=1.0860333 B6=2.04013586 A1=120.36497462 A2=121.10429587 A3=119.69894818 A4=120.31645184 A5=47.56435168 D1=-174.79684798 D2=6.98078572 D3=-178.06249491 D4=133.25017368 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity freq\\CH3O2N TS?\\0,1\C,0.005908758,-0.0113948686,0.00050 11769\O,0.0084287136,-0.0202444166,1.2738789499\N,1.146353288,-0.00104 80034,-0.6706444586\H,1.1587735569,0.0842371856,-1.6744874562\H,2.0198 946778,-0.1067927487,-0.1746393182\H,-0.9323033614,0.0194346541,-0.545 645223\O,-1.0175727465,-1.1227699555,1.3714444177\\Version=ES64L-G16Re vC.01\State=1-A\HF=-245.0399825\RMSD=5.845e-09\RMSF=3.130e-05\Dipole=1 .5669283,0.9179347,-2.157861\Quadrupole=1.3330882,-2.5193492,1.1862611 ,-1.1697515,0.2201588,0.2349323\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 4 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 56.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 03:08:57 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-5,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.chk" ---------- CH3O2N TS? ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.005908758,-0.0113948686,0.0005011769 O,0,0.0084287136,-0.0202444166,1.2738789499 N,0,1.146353288,-0.0010480034,-0.6706444586 H,0,1.1587735569,0.0842371856,-1.6744874562 H,0,2.0198946778,-0.1067927487,-0.1746393182 H,0,-0.9323033614,0.0194346541,-0.545645223 O,0,-1.0175727465,-1.1227699555,1.3714444177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2734 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3233 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0075 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.365 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.3165 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.2906 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 93.9207 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 121.1043 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 119.6989 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.1733 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) -133.2502 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 48.6873 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -174.7968 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) 6.9808 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 3.2854 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -174.9369 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005909 -0.011395 0.000501 2 8 0 0.008429 -0.020244 1.273879 3 7 0 1.146353 -0.001048 -0.670644 4 1 0 1.158774 0.084237 -1.674487 5 1 0 2.019895 -0.106793 -0.174639 6 1 0 -0.932303 0.019435 -0.545645 7 8 0 -1.017573 -1.122770 1.371444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273411 0.000000 3 N 1.323313 2.253089 0.000000 4 H 2.035640 3.166556 1.007536 0.000000 5 H 2.023837 2.480260 1.010088 1.739990 0.000000 6 H 1.086033 2.048712 2.082512 2.377201 2.978095 7 O 2.040136 1.509225 3.179774 3.933326 3.556514 6 7 6 H 0.000000 7 O 2.233189 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 -0.351076 -0.252304 0.294716 2 8 0 0.550375 0.644730 0.229196 3 7 0 -1.561979 -0.020160 -0.185889 4 1 0 -2.304920 -0.690987 -0.071179 5 1 0 -1.741773 0.830573 -0.699897 6 1 0 -0.143120 -1.204508 0.773807 7 8 0 1.603390 -0.304747 -0.287921 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0087096 5.3615154 4.9741979 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 119.2563196782 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 8.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634796/Gau-156743.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=33243006. Requested convergence on RMS density matrix=1.00D-08 within 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) = -245.039982548 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 0.12145027D+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=33246312. 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= 7.41D+01 6.06D+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= 3.49D+01 1.48D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 1.09D+00 2.52D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.36D-02 2.29D-02. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 4.27D-05 1.26D-03. 20 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 5.89D-08 4.62D-05. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 8.56D-11 1.65D-06. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.16D-13 6.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 34.88 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 -- -19.20240 -19.09549 -14.40733 -10.33085 -1.13949 Alpha occ. eigenvalues -- -0.99142 -0.82686 -0.68986 -0.61795 -0.55764 Alpha occ. eigenvalues -- -0.48720 -0.47231 -0.38642 -0.36056 -0.23582 Alpha occ. eigenvalues -- -0.21548 Alpha virt. eigenvalues -- -0.06281 -0.02898 0.00993 0.02851 0.04143 Alpha virt. eigenvalues -- 0.05596 0.07416 0.08381 0.10994 0.12783 Alpha virt. eigenvalues -- 0.15487 0.17758 0.19264 0.20260 0.22767 Alpha virt. eigenvalues -- 0.23862 0.25115 0.26701 0.28270 0.29553 Alpha virt. eigenvalues -- 0.33060 0.35710 0.38379 0.45739 0.45880 Alpha virt. eigenvalues -- 0.52566 0.55456 0.59355 0.62964 0.65593 Alpha virt. eigenvalues -- 0.67357 0.72641 0.75688 0.80396 0.84862 Alpha virt. eigenvalues -- 0.91842 0.93218 0.99868 1.01734 1.06501 Alpha virt. eigenvalues -- 1.07758 1.12305 1.13213 1.15682 1.19955 Alpha virt. eigenvalues -- 1.21742 1.33761 1.36547 1.44164 1.45684 Alpha virt. eigenvalues -- 1.50929 1.54899 1.59504 1.64338 1.66952 Alpha virt. eigenvalues -- 1.69182 1.71783 1.74210 1.76780 1.91681 Alpha virt. eigenvalues -- 1.97240 2.02985 2.05995 2.10017 2.19942 Alpha virt. eigenvalues -- 2.29636 2.42662 2.47545 2.52427 2.65427 Alpha virt. eigenvalues -- 2.67900 2.73885 2.75794 2.81970 3.13691 Alpha virt. eigenvalues -- 3.22577 3.32743 3.34524 3.38290 3.49101 Alpha virt. eigenvalues -- 3.63564 3.79656 3.92160 4.75383 4.76049 Alpha virt. eigenvalues -- 4.85195 4.86739 4.87314 4.95481 5.03828 Alpha virt. eigenvalues -- 5.07289 5.08372 5.30815 5.38187 5.48085 Alpha virt. eigenvalues -- 5.90537 6.74342 6.79658 6.84165 6.95575 Alpha virt. eigenvalues -- 6.98470 6.99017 7.09520 7.16697 7.24889 Alpha virt. eigenvalues -- 7.40604 23.99189 35.53291 49.90037 49.93080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571710 0.320879 0.383467 -0.026827 -0.004056 0.441303 2 O 0.320879 7.970478 -0.078779 0.006652 0.015617 -0.005841 3 N 0.383467 -0.078779 6.324216 0.360649 0.338410 -0.088148 4 H -0.026827 0.006652 0.360649 0.432858 -0.017855 0.001995 5 H -0.004056 0.015617 0.338410 -0.017855 0.410263 0.007766 6 H 0.441303 -0.005841 -0.088148 0.001995 0.007766 0.522587 7 O 0.046722 -0.029960 0.030186 -0.001846 -0.004468 -0.034125 7 1 C 0.046722 2 O -0.029960 3 N 0.030186 4 H -0.001846 5 H -0.004468 6 H -0.034125 7 O 8.444406 Mulliken charges: 1 1 C 0.266801 2 O -0.199046 3 N -0.270001 4 H 0.244374 5 H 0.254323 6 H 0.154463 7 O -0.450914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421264 2 O -0.199046 3 N 0.228696 7 O -0.450914 APT charges: 1 1 C 1.014155 2 O -0.481764 3 N -0.658812 4 H 0.251462 5 H 0.248504 6 H 0.048527 7 O -0.422072 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.062682 2 O -0.481764 3 N -0.158846 7 O -0.422072 Electronic spatial extent (au): = 261.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1256 Y= -0.6002 Z= 0.5032 Tot= 7.1685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4493 YY= -21.9076 ZZ= -23.7408 XY= 1.0831 XZ= 2.1658 YZ= -2.1293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2499 YY= 0.7917 ZZ= -1.0416 XY= 1.0831 XZ= 2.1658 YZ= -2.1293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1601 YYY= 0.4565 ZZZ= 0.7688 XYY= -4.6223 XXY= -0.5837 XXZ= -2.7936 XZZ= -1.6479 YZZ= 0.9869 YYZ= -0.1258 XYZ= 2.2434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.1049 YYYY= -48.1494 ZZZZ= -36.0079 XXXY= 9.2191 XXXZ= 7.7915 YYYX= 0.9126 YYYZ= -2.7548 ZZZX= 2.7705 ZZZY= -1.8809 XXYY= -39.7841 XXZZ= -45.8848 YYZZ= -13.0913 XXYZ= -2.4386 YYXZ= 1.5973 ZZXY= -1.2985 N-N= 1.192563196782D+02 E-N=-8.150366699164D+02 KE= 2.442321042487D+02 Exact polarizability: 53.512 -1.143 27.100 -1.647 -1.114 24.036 Approx polarizability: 84.939 -3.228 39.960 -6.085 0.472 33.376 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 --- -263.0383 -4.8296 -1.0991 -0.0014 -0.0013 -0.0011 Low frequencies --- 2.6212 410.8528 458.1703 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.9776450 7.0302047 20.3665187 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 -- -263.0383 410.8528 458.1703 Red. masses -- 5.2116 2.5247 1.2463 Frc consts -- 0.2125 0.2511 0.1541 IR Inten -- 44.9160 16.4470 179.7599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.09 -0.09 -0.05 0.23 0.02 0.00 -0.01 2 8 -0.05 -0.18 -0.20 -0.04 -0.13 -0.01 -0.00 0.02 0.01 3 7 -0.18 0.10 0.12 0.07 0.03 -0.09 0.05 -0.06 -0.10 4 1 -0.24 0.20 0.30 -0.26 0.44 0.19 -0.19 0.33 0.67 5 1 -0.24 0.22 0.34 0.47 -0.05 -0.38 -0.16 0.28 0.53 6 1 0.02 -0.21 -0.50 -0.18 0.01 0.42 0.03 -0.00 -0.02 7 8 0.33 0.10 0.15 0.05 0.11 -0.10 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 550.5857 658.9949 780.6599 Red. masses -- 4.0645 1.3658 9.5185 Frc consts -- 0.7260 0.3495 3.4178 IR Inten -- 25.2040 14.7431 8.1753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.25 0.08 -0.05 0.03 0.14 -0.03 0.07 0.05 2 8 0.15 -0.02 0.16 -0.02 0.00 -0.05 0.43 -0.31 -0.16 3 7 -0.17 -0.11 -0.12 0.03 -0.02 -0.04 -0.02 -0.02 -0.04 4 1 0.06 -0.31 0.27 0.12 -0.21 -0.60 0.26 -0.33 -0.06 5 1 -0.64 -0.25 -0.18 -0.05 0.38 0.64 -0.45 -0.03 0.09 6 1 -0.21 0.20 0.01 0.02 0.00 0.05 -0.03 -0.05 -0.19 7 8 0.16 -0.05 -0.13 0.02 -0.02 -0.02 -0.37 0.30 0.16 7 8 9 A A A Frequencies -- 921.5032 1058.0859 1328.8562 Red. masses -- 1.2421 1.7144 2.3067 Frc consts -- 0.6214 1.1308 2.4000 IR Inten -- 7.0135 3.4114 99.1609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.11 -0.00 0.04 0.01 -0.13 0.18 -0.13 2 8 0.02 -0.02 0.01 -0.12 -0.07 -0.01 -0.01 -0.04 0.01 3 7 -0.03 0.01 0.02 0.15 0.09 -0.01 0.12 -0.13 0.10 4 1 0.01 -0.05 -0.07 0.61 -0.36 0.34 -0.02 0.03 -0.01 5 1 -0.12 0.11 0.20 -0.48 -0.09 -0.07 0.72 0.04 0.16 6 1 -0.44 0.29 0.79 -0.30 -0.06 -0.03 -0.54 0.09 -0.19 7 8 0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 10 11 12 A A A Frequencies -- 1337.2026 1576.9335 1672.4023 Red. masses -- 1.3769 2.0456 1.9411 Frc consts -- 1.4506 2.9971 3.1988 IR Inten -- 13.5520 74.3754 365.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 -0.06 0.22 0.14 0.02 0.20 0.06 0.04 2 8 -0.06 -0.11 0.03 -0.08 -0.09 0.00 -0.04 -0.05 -0.00 3 7 0.01 0.01 -0.00 0.01 -0.04 0.02 -0.16 0.02 -0.06 4 1 0.04 -0.02 -0.00 -0.50 0.44 -0.40 0.30 -0.43 0.31 5 1 0.08 0.04 0.03 -0.43 -0.17 -0.04 0.65 0.27 0.06 6 1 0.83 0.45 0.26 -0.30 -0.03 -0.11 -0.19 -0.09 -0.06 7 8 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 3166.1530 3569.0957 3696.9115 Red. masses -- 1.0927 1.0458 1.1054 Frc consts -- 6.4537 7.8490 8.9010 IR Inten -- 3.8424 100.6295 81.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 7 -0.00 0.00 -0.00 0.05 -0.02 0.02 -0.03 -0.07 0.03 4 1 0.00 -0.01 0.01 -0.46 -0.42 0.07 0.57 0.52 -0.09 5 1 -0.00 -0.01 0.00 -0.14 0.65 -0.39 -0.12 0.52 -0.32 6 1 -0.20 0.87 -0.44 -0.00 0.01 -0.00 -0.00 0.01 -0.01 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 58.201106 336.610280 362.820547 X 0.999875 0.008108 0.013555 Y -0.005217 0.979562 -0.201075 Z -0.014909 0.200979 0.979482 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.48818 0.25731 0.23872 Rotational constants (GHZ): 31.00871 5.36152 4.97420 1 imaginary frequencies ignored. Zero-point vibrational energy 126722.9 (Joules/Mol) 30.28749 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 591.13 659.20 792.17 948.15 1123.20 (Kelvin) 1325.84 1522.35 1911.93 1923.94 2268.86 2406.21 4555.39 5135.13 5319.03 Zero-point correction= 0.048266 (Hartree/Particle) Thermal correction to Energy= 0.052163 Thermal correction to Enthalpy= 0.053107 Thermal correction to Gibbs Free Energy= 0.022315 Sum of electronic and zero-point Energies= -244.991716 Sum of electronic and thermal Energies= -244.987820 Sum of electronic and thermal Enthalpies= -244.986875 Sum of electronic and thermal Free Energies= -245.017668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.733 12.635 64.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.479 Vibrational 30.955 6.673 3.084 Vibration 1 0.775 1.447 0.924 Vibration 2 0.816 1.343 0.771 Vibration 3 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.544397D-10 -10.264084 -23.633928 Total V=0 0.864572D+12 11.936801 27.485501 Vib (Bot) 0.962878D-22 -22.016429 -50.694701 Vib (Bot) 1 0.430346D+00 -0.366182 -0.843165 Vib (Bot) 2 0.371794D+00 -0.429698 -0.989416 Vib (Bot) 3 0.284868D+00 -0.545357 -1.255731 Vib (V=0) 0.152917D+01 0.184457 0.424728 Vib (V=0) 1 0.115970D+01 0.064344 0.148157 Vib (V=0) 2 0.112308D+01 0.050411 0.116076 Vib (V=0) 3 0.107546D+01 0.031593 0.072745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.301801D+05 4.479721 10.314938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027823 -0.000083670 -0.000005093 2 8 -0.000007459 0.000016193 -0.000005436 3 7 -0.000004111 0.000101948 0.000011805 4 1 0.000000602 -0.000017466 -0.000004290 5 1 -0.000004604 -0.000035031 -0.000005165 6 1 -0.000006707 0.000009102 0.000003336 7 8 -0.000005544 0.000008924 0.000004842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101948 RMS 0.000031297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045367 RMS 0.000015636 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60737 R2 0.05811 0.53328 R3 0.01705 0.00848 0.35327 R4 0.04809 0.00873 -0.00210 0.19099 R5 -0.00297 0.00690 0.00031 -0.00059 0.47391 R6 -0.00192 0.00994 -0.00132 -0.00134 -0.00155 A1 0.02378 0.02097 -0.00822 -0.00237 0.00540 A2 0.01771 -0.02935 0.00230 -0.00270 -0.00195 A3 -0.04185 0.00843 0.00588 0.00514 -0.00344 A4 0.09916 0.01637 -0.00479 0.04539 -0.00226 A5 0.00242 0.01033 0.00024 -0.00071 0.00411 A6 -0.00091 0.00591 0.00078 0.00182 -0.00879 A7 -0.00146 -0.01622 -0.00101 -0.00115 0.00467 D1 -0.01565 0.00785 -0.00404 0.01337 -0.00117 D2 -0.00245 0.00577 -0.00266 0.01075 -0.00109 D3 0.00942 -0.00124 0.00040 -0.00172 -0.00038 D4 0.00771 -0.00182 -0.00015 -0.00054 0.00004 D5 -0.00250 0.00008 -0.00103 0.00073 -0.00043 D6 -0.00422 -0.00050 -0.00158 0.00191 -0.00002 R6 A1 A2 A3 A4 R6 0.46752 A1 -0.00590 0.16003 A2 0.00123 -0.08256 0.10980 A3 0.00467 -0.07742 -0.02721 0.10458 A4 -0.00126 -0.01032 0.01618 -0.00618 0.10981 A5 -0.00996 0.01832 -0.00599 -0.01234 -0.00283 A6 0.00780 -0.01960 0.00431 0.01529 0.00407 A7 0.00216 0.00126 0.00167 -0.00293 -0.00145 D1 0.00004 -0.00040 -0.00120 0.00211 0.06958 D2 -0.00001 -0.00053 -0.00165 0.00178 0.08092 D3 0.00001 0.00117 -0.00192 0.00020 0.00114 D4 0.00017 0.00173 -0.00164 -0.00056 0.00941 D5 -0.00001 0.00113 0.00118 -0.00197 -0.00965 D6 0.00015 0.00170 0.00147 -0.00273 -0.00138 A5 A6 A7 D1 D2 A5 0.08154 A6 -0.04383 0.07980 A7 -0.03770 -0.03594 0.07360 D1 -0.00191 0.00316 -0.00129 0.02036 D2 -0.00164 0.00275 -0.00107 0.00265 0.01632 D3 0.00003 0.00013 -0.00002 -0.00967 0.00937 D4 0.00016 -0.00057 0.00031 -0.00827 0.00771 D5 -0.00012 0.00033 -0.00015 0.00779 -0.00423 D6 0.00001 -0.00036 0.00018 0.00919 -0.00589 D3 D4 D5 D6 D3 0.01760 D4 0.01233 0.01589 D5 -0.00129 -0.00352 0.01066 D6 -0.00657 0.00004 0.00844 0.01505 ITU= 0 Eigenvalues --- -0.05889 0.00843 0.01903 0.04684 0.10583 Eigenvalues --- 0.11231 0.12866 0.14311 0.20767 0.25222 Eigenvalues --- 0.35413 0.46478 0.47480 0.51436 0.66808 Eigenvectors required to have negative eigenvalues: D2 A4 D1 R1 D5 1 0.59944 -0.58388 0.52234 0.09710 -0.09619 D4 A2 R4 A1 D3 1 0.05991 0.04121 0.03472 -0.02630 -0.02100 Angle between quadratic step and forces= 38.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071551 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40640 -0.00000 0.00000 -0.00001 -0.00001 2.40639 R2 2.50070 -0.00001 0.00000 0.00000 0.00000 2.50070 R3 2.05231 0.00000 0.00000 0.00001 0.00001 2.05232 R4 2.85202 -0.00000 0.00000 0.00003 0.00003 2.85205 R5 1.90397 0.00000 0.00000 0.00000 0.00000 1.90397 R6 1.90879 -0.00000 0.00000 -0.00001 -0.00001 1.90878 A1 2.10077 0.00001 0.00000 0.00002 0.00002 2.10078 A2 2.09992 -0.00001 0.00000 -0.00007 -0.00007 2.09985 A3 2.08201 0.00000 0.00000 0.00002 0.00002 2.08203 A4 1.63923 0.00001 0.00000 -0.00009 -0.00009 1.63914 A5 2.11367 0.00000 0.00000 -0.00006 -0.00006 2.11360 A6 2.08914 -0.00000 0.00000 -0.00000 -0.00001 2.08913 A7 2.07997 -0.00000 0.00000 -0.00008 -0.00009 2.07988 D1 -2.32565 -0.00003 0.00000 -0.00077 -0.00077 -2.32642 D2 0.84975 0.00000 0.00000 0.00026 0.00026 0.85001 D3 -3.05078 0.00000 0.00000 -0.00222 -0.00222 -3.05300 D4 0.12184 0.00005 0.00000 0.00338 0.00338 0.12522 D5 0.05734 -0.00003 0.00000 -0.00324 -0.00324 0.05410 D6 -3.05323 0.00001 0.00000 0.00236 0.00236 -3.05087 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002478 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-1.525778D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3233 -DE/DX = 0.0 ! ! R3 R(1,6) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0075 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3661 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3126 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.2916 -DE/DX = 0.0 ! ! A4 A(1,2,7) 93.9158 -DE/DX = 0.0 ! ! A5 A(1,3,4) 121.1006 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.6984 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.1682 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -133.2943 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 48.7022 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -174.9241 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 7.1744 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 3.0996 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -174.8019 -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 0.282032D+01 0.716855D+01 0.239117D+02 x 0.156693D+01 0.398273D+01 0.132850D+02 y 0.917934D+00 0.233315D+01 0.778257D+01 z -0.215786D+01 -0.548474D+01 -0.182951D+02 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 0.348828D+02 0.516910D+01 0.575139D+01 aniso 0.283497D+02 0.420099D+01 0.467423D+01 xx 0.379481D+02 0.562333D+01 0.625680D+01 yx 0.699047D+01 0.103588D+01 0.115257D+01 yy 0.273665D+02 0.405529D+01 0.451212D+01 zx -0.111775D+02 -0.165633D+01 -0.184292D+01 zy -0.715875D+01 -0.106082D+01 -0.118032D+01 zz 0.393338D+02 0.582866D+01 0.648526D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01194544 0.02107653 -0.00152943 8 1.35450990 -0.74590825 -1.84544013 7 1.08355490 0.63626776 2.17256555 1 0.03247387 1.10459337 3.68946693 1 2.98686144 0.68814667 2.30751095 1 -2.03033997 0.12059039 -0.17795270 8 0.07058179 0.95389150 -3.74181565 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.282032D+01 0.716855D+01 0.239117D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.282032D+01 0.716855D+01 0.239117D+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 0.348828D+02 0.516910D+01 0.575139D+01 aniso 0.283497D+02 0.420099D+01 0.467423D+01 xx 0.276498D+02 0.409728D+01 0.455883D+01 yx -0.899280D+00 -0.133260D+00 -0.148271D+00 yy 0.237640D+02 0.352147D+01 0.391816D+01 zx 0.299393D+01 0.443655D+00 0.493633D+00 zy -0.132815D+01 -0.196812D+00 -0.218982D+00 zz 0.532345D+02 0.788855D+01 0.877719D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N TS?\\0,1\C,0.005908758,-0.0113948686,0.0005011 769\O,0.0084287136,-0.0202444166,1.2738789499\N,1.146353288,-0.0010480 034,-0.6706444586\H,1.1587735569,0.0842371856,-1.6744874562\H,2.019894 6778,-0.1067927487,-0.1746393182\H,-0.9323033614,0.0194346541,-0.54564 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AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 3 minutes 21.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 21.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 03:12:18 2024.