Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395373/Gau-3681228.inp" -scrdir="/scratch/webmo-1704971/395373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3681229. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=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=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=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; -------------------------- O2N4 nitrous oxide dimer 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N -1.07361 -0.31627 0.03795 O 1.13946 0.33466 -0.04029 N -2.20774 -3.56803 0.04473 N -1.11592 -3.3219 0.00528 O 0.04295 -3.06216 -0.03661 Add virtual bond connecting atoms N5 and N2 Dist= 5.68D+00. Add virtual bond connecting atoms O6 and N1 Dist= 5.79D+00. Add virtual bond connecting atoms O6 and N2 Dist= 5.60D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1199 estimate D2E/DX2 ! ! R2 R(1,3) 1.1883 estimate D2E/DX2 ! ! R3 R(1,6) 3.0627 estimate D2E/DX2 ! ! R4 R(2,5) 3.0061 estimate D2E/DX2 ! ! R5 R(2,6) 2.9652 estimate D2E/DX2 ! ! R6 R(4,5) 1.1199 estimate D2E/DX2 ! ! R7 R(5,6) 1.1884 estimate D2E/DX2 ! ! A1 A(3,1,6) 105.5297 estimate D2E/DX2 ! ! A2 A(1,2,5) 107.1874 estimate D2E/DX2 ! ! A3 A(2,5,4) 103.4783 estimate D2E/DX2 ! ! A4 A(1,6,5) 101.7965 estimate D2E/DX2 ! ! A5 L(2,1,3,6,-1) 179.9534 estimate D2E/DX2 ! ! A6 L(4,5,6,2,-1) 180.0707 estimate D2E/DX2 ! ! A7 L(2,1,3,6,-2) 180.0 estimate D2E/DX2 ! ! A8 L(4,5,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,6,5) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,5,4) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,6,3) 0.0 estimate D2E/DX2 ! ! D5 D(5,2,6,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 30 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 -1.073609 -0.316270 0.037947 3 8 0 1.139460 0.334662 -0.040286 4 7 0 -2.207737 -3.568026 0.044735 5 7 0 -1.115921 -3.321900 0.005282 6 8 0 0.042945 -3.062162 -0.036610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.119867 0.000000 3 O 1.188272 2.308139 0.000000 4 N 4.196059 3.443865 5.142171 0.000000 5 N 3.504330 3.006106 4.296425 1.119909 0.000000 6 O 3.062682 2.965160 3.569422 2.308265 1.188356 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.110081 1.303784 0.000000 2 7 0 0.000000 1.451509 0.000000 3 8 0 -2.287841 1.146077 0.000000 4 7 0 2.357614 -1.058843 0.000000 5 7 0 1.259373 -1.278079 0.000000 6 8 0 0.094298 -1.512152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9835959 1.6845776 1.4413688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.4123394800 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 193.4065525566 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.64D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 ExpMin= 6.39D-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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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') (A") (A') (A') (A") (A") (A') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.453890859 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0031 ********************************************************************** 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') (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") (A') (A') (A') (A") (A") (A') (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 -- -19.23389 -19.23387 -14.55211 -14.55135 -14.42142 Alpha occ. eigenvalues -- -14.42014 -1.25862 -1.25687 -1.10589 -1.10512 Alpha occ. eigenvalues -- -0.61828 -0.61576 -0.58391 -0.57751 -0.57469 Alpha occ. eigenvalues -- -0.56872 -0.49147 -0.48948 -0.36093 -0.35745 Alpha occ. eigenvalues -- -0.35601 -0.35245 Alpha virt. eigenvalues -- -0.03596 -0.03166 -0.03028 -0.02747 -0.00474 Alpha virt. eigenvalues -- 0.02710 0.06886 0.07754 0.09532 0.10709 Alpha virt. eigenvalues -- 0.11229 0.13767 0.13955 0.14467 0.14907 Alpha virt. eigenvalues -- 0.16551 0.17239 0.17388 0.20258 0.21945 Alpha virt. eigenvalues -- 0.23026 0.24798 0.25654 0.26473 0.29224 Alpha virt. eigenvalues -- 0.31123 0.32150 0.33595 0.34724 0.37395 Alpha virt. eigenvalues -- 0.58783 0.59667 0.63607 0.67363 0.69612 Alpha virt. eigenvalues -- 0.71703 0.75472 0.75823 0.77854 0.78275 Alpha virt. eigenvalues -- 0.78967 0.79615 0.79768 0.81749 0.82658 Alpha virt. eigenvalues -- 0.88991 0.91111 0.91209 1.00386 1.00980 Alpha virt. eigenvalues -- 1.03282 1.03638 1.03770 1.05470 1.06507 Alpha virt. eigenvalues -- 1.07723 1.08461 1.08633 1.10321 1.12156 Alpha virt. eigenvalues -- 1.13426 1.14065 1.15819 1.20374 1.22177 Alpha virt. eigenvalues -- 1.26071 1.57589 1.58085 1.58469 1.59863 Alpha virt. eigenvalues -- 1.63774 1.66996 1.68204 1.69058 1.71677 Alpha virt. eigenvalues -- 1.73933 1.95276 1.97446 2.31452 2.31557 Alpha virt. eigenvalues -- 2.31693 2.34867 2.56302 2.56749 2.69941 Alpha virt. eigenvalues -- 2.70512 3.64577 3.65490 3.66621 3.72758 Alpha virt. eigenvalues -- 3.95923 3.96296 3.96720 3.99558 4.32869 Alpha virt. eigenvalues -- 4.35361 4.42104 4.44459 4.52474 4.53068 Alpha virt. eigenvalues -- 4.53355 4.53734 4.54076 4.54505 4.57551 Alpha virt. eigenvalues -- 4.59193 4.68432 4.70673 4.71687 4.73101 Alpha virt. eigenvalues -- 4.73330 4.81149 5.00901 5.01322 5.01584 Alpha virt. eigenvalues -- 5.07213 5.17157 5.17534 5.18531 5.20091 Alpha virt. eigenvalues -- 5.92554 5.93200 6.10871 6.12872 6.65552 Alpha virt. eigenvalues -- 6.65670 6.66089 6.67299 6.92451 6.92615 Alpha virt. eigenvalues -- 6.92758 6.94029 7.22271 7.23257 35.23623 Alpha virt. eigenvalues -- 35.24397 36.04977 36.06024 49.96695 49.98174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.721816 0.700204 0.334272 -0.019602 0.048017 0.011372 2 N 0.700204 6.436923 -0.099542 0.015976 -0.030639 -0.024496 3 O 0.334272 -0.099542 7.972752 -0.000313 -0.002429 0.001141 4 N -0.019602 0.015976 -0.000313 6.563763 0.655102 -0.124716 5 N 0.048017 -0.030639 -0.002429 0.655102 5.712560 0.314896 6 O 0.011372 -0.024496 0.001141 -0.124716 0.314896 8.033700 Mulliken charges: 1 1 N 0.203921 2 N 0.001573 3 O -0.205881 4 N -0.090209 5 N 0.302493 6 O -0.211897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.203921 2 N 0.001573 3 O -0.205881 4 N -0.090209 5 N 0.302493 6 O -0.211897 Electronic spatial extent (au): = 700.1014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2154 Y= 0.0362 Z= -0.0000 Tot= 0.2184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7870 YY= -31.0870 ZZ= -30.7284 XY= -1.4278 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5862 YY= 2.1138 ZZ= 2.4724 XY= -1.4278 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7760 YYY= -0.5392 ZZZ= -0.0000 XYY= -1.3334 XXY= -2.3148 XXZ= -0.0000 XZZ= -1.9398 YZZ= -0.3324 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.5525 YYYY= -340.7119 ZZZZ= -25.2637 XXXY= 153.2218 XXXZ= -0.0000 YYYX= 120.5558 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -138.5043 XXZZ= -81.4717 YYZZ= -60.6188 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.9071 N-N= 1.934065525566D+02 E-N=-1.253938211465D+03 KE= 3.683203882030D+02 Symmetry A' KE= 3.517945466798D+02 Symmetry A" KE= 1.652584152318D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.007675546 0.002605572 -0.000267362 2 7 -0.004238744 0.000358238 0.000168158 3 8 -0.003759610 -0.001166181 0.000132214 4 7 -0.001891418 -0.000248155 0.000070379 5 7 0.001248512 -0.000827925 -0.000057775 6 8 0.000965715 -0.000721549 -0.000045615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675546 RMS 0.002435354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003946508 RMS 0.001363935 Search for a local minimum. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.58113 R2 0.00000 1.10944 R3 0.00000 0.00000 0.01667 R4 0.00000 0.00000 0.00000 0.01786 R5 0.00000 0.00000 0.00000 0.00000 0.01880 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 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 A8 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 R6 R7 A1 A2 A3 R6 1.58076 R7 0.00000 1.10898 A1 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.25000 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 A8 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 A4 A5 A6 A7 A8 A4 0.25000 A5 0.00000 0.04096 A6 0.00000 0.00000 0.04094 A7 0.00000 0.00000 0.00000 0.04096 A8 0.00000 0.00000 0.00000 0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 D5 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01772 0.01956 0.02678 0.06234 Eigenvalues --- 0.08438 0.15439 0.17400 1.07422 1.10944 Eigenvalues --- 1.53102 1.58076 RFO step: Lambda=-9.26317623D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00900141 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11624 0.00395 0.00000 0.00252 0.00252 2.11876 R2 2.24551 -0.00394 0.00000 -0.00355 -0.00355 2.24196 R3 5.78763 0.00051 0.00000 0.03236 0.03236 5.81999 R4 5.68072 0.00059 0.00000 0.03773 0.03773 5.71845 R5 5.60334 0.00075 0.00000 0.03288 0.03288 5.63622 R6 2.11632 0.00190 0.00000 0.00120 0.00120 2.11752 R7 2.24567 0.00085 0.00000 0.00075 0.00075 2.24642 A1 1.84184 -0.00004 0.00000 -0.00063 -0.00062 1.84122 A2 1.87077 -0.00051 0.00000 -0.00191 -0.00191 1.86887 A3 1.80604 -0.00020 0.00000 -0.00114 -0.00114 1.80490 A4 1.77668 0.00053 0.00000 0.00163 0.00163 1.77832 A5 3.14078 -0.00009 0.00000 0.00055 0.00055 3.14133 A6 3.14283 -0.00017 0.00000 -0.00204 -0.00204 3.14079 A7 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.020634 0.001800 NO RMS Displacement 0.009005 0.001200 NO Predicted change in Energy=-4.648373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002996 0.008431 -0.000020 2 7 0 -1.072726 -0.305351 0.038037 3 8 0 1.141356 0.340162 -0.040296 4 7 0 -2.210500 -3.575112 0.044761 5 7 0 -1.117602 -3.330913 0.005245 6 8 0 0.041614 -3.070914 -0.036658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121199 0.000000 3 O 1.186394 2.307593 0.000000 4 N 4.212286 3.462067 5.154759 0.000000 5 N 3.522355 3.026073 4.310656 1.120545 0.000000 6 O 3.079805 2.982561 3.583976 2.309300 1.188755 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.111539 1.314352 0.000000 2 7 0 0.000000 1.461211 0.000000 3 8 0 -2.287671 1.158648 -0.000000 4 7 0 2.359154 -1.072621 0.000000 5 7 0 1.259917 -1.290103 -0.000000 6 8 0 0.093581 -1.519882 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9389488 1.6712669 1.4306914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.0544553582 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 193.0487060112 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.68D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 0.001796 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.453969147 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.002516903 0.001066444 -0.000085251 2 7 -0.001497392 0.000934959 0.000068630 3 8 -0.001307435 -0.000465649 0.000045293 4 7 -0.000362083 -0.000059605 0.000013335 5 7 0.000335563 -0.000609169 -0.000019941 6 8 0.000314445 -0.000866980 -0.000022066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516903 RMS 0.000881874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386214 RMS 0.000478406 Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.83D-05 DEPred=-4.65D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 5.0454D-01 1.7963D-01 Trust test= 1.68D+00 RLast= 5.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.66883 R2 -0.07327 1.16927 R3 -0.00982 0.01042 0.01422 R4 -0.02776 0.02754 -0.00387 0.01295 R5 -0.01575 0.01615 -0.00305 -0.00446 0.01512 R6 0.06418 -0.05589 -0.00354 -0.01315 -0.00659 R7 0.03558 -0.03148 -0.00117 -0.00574 -0.00258 A1 0.01561 -0.01499 0.00137 0.00119 0.00142 A2 0.00046 -0.00151 0.00175 0.00338 0.00235 A3 -0.00272 0.00191 0.00088 0.00200 0.00127 A4 0.01656 -0.01461 -0.00062 -0.00281 -0.00130 A5 -0.00523 0.00495 -0.00035 -0.00019 -0.00033 A6 -0.01231 0.01135 -0.00034 0.00053 -0.00011 A7 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.62399 R7 0.02315 1.12119 A1 0.00822 0.00386 0.25004 A2 -0.00151 -0.00123 -0.00149 0.24909 A3 -0.00258 -0.00156 -0.00099 -0.00031 0.24999 A4 0.01085 0.00574 0.00186 -0.00054 -0.00071 A5 -0.00286 -0.00138 -0.00011 0.00045 0.00031 A6 -0.00725 -0.00364 -0.00069 0.00080 0.00066 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.25270 A5 -0.00066 0.04102 A6 -0.00173 0.00028 0.04185 A7 -0.00000 0.00000 0.00000 0.04096 A8 0.00000 -0.00000 -0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 -0.00000 -0.00000 -0.00000 0.00230 D5 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00480 0.01956 0.02679 0.06170 Eigenvalues --- 0.08453 0.15493 0.17322 1.07434 1.15698 Eigenvalues --- 1.56000 1.71402 RFO step: Lambda=-4.62788297D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02703412 RMS(Int)= 0.00005887 Iteration 2 RMS(Cart)= 0.00007406 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002246 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11876 0.00122 0.00503 -0.00129 0.00374 2.12250 R2 2.24196 -0.00139 -0.00710 0.00133 -0.00577 2.23619 R3 5.81999 0.00037 0.06471 0.03329 0.09797 5.91795 R4 5.71845 0.00057 0.07546 0.03681 0.11226 5.83071 R5 5.63622 0.00064 0.06577 0.03543 0.10125 5.73747 R6 2.11752 0.00037 0.00241 -0.00102 0.00138 2.11891 R7 2.24642 0.00010 0.00151 -0.00076 0.00074 2.24716 A1 1.84122 -0.00013 -0.00125 -0.00152 -0.00276 1.83845 A2 1.86887 -0.00030 -0.00381 -0.00241 -0.00617 1.86270 A3 1.80490 -0.00004 -0.00227 0.00127 -0.00097 1.80393 A4 1.77832 0.00017 0.00327 -0.00047 0.00281 1.78113 A5 3.14133 -0.00005 0.00111 0.00063 0.00172 3.14306 A6 3.14079 -0.00000 -0.00408 0.00200 -0.00210 3.13868 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.063546 0.001800 NO RMS Displacement 0.027072 0.001200 NO Predicted change in Energy=-1.011343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010448 0.033348 -0.000024 2 7 0 -1.069827 -0.271724 0.038309 3 8 0 1.148116 0.356426 -0.040372 4 7 0 -2.217464 -3.597211 0.044778 5 7 0 -1.123032 -3.356564 0.005162 6 8 0 0.036896 -3.097971 -0.036784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.123180 0.000000 3 O 1.183341 2.306520 0.000000 4 N 4.259877 3.517950 5.192843 0.000000 5 N 3.574396 3.085476 4.352755 1.121277 0.000000 6 O 3.131646 3.036140 3.628730 2.310418 1.189144 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.113841 1.346620 -0.000000 2 7 0 0.000000 1.491153 0.000000 3 8 0 -2.287565 1.196062 -0.000000 4 7 0 2.362354 -1.115619 0.000000 5 7 0 1.260795 -1.324973 0.000000 6 8 0 0.091921 -1.543596 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8105103 1.6321791 1.3993659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0348998777 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 192.0292624234 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.76D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.000000 0.000000 0.005429 Ang= 0.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454090261 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 -0.005535377 -0.001229864 0.000200222 2 7 0.002483505 0.001433732 -0.000079767 3 8 0.002868944 0.000658640 -0.000103532 4 7 0.001287304 0.000135077 -0.000048286 5 7 -0.000722888 -0.000229495 0.000025362 6 8 -0.000381487 -0.000768090 0.000006000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535377 RMS 0.001701099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941485 RMS 0.000957812 Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-04 DEPred=-1.01D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.4135D-01 Trust test= 1.20D+00 RLast= 1.80D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.85169 R2 -0.26872 1.37818 R3 -0.00607 0.00634 0.01317 R4 -0.02843 0.02822 -0.00453 0.01258 R5 -0.01178 0.01184 -0.00408 -0.00511 0.01410 R6 0.14980 -0.14740 -0.00176 -0.01345 -0.00470 R7 0.07605 -0.07473 -0.00036 -0.00590 -0.00172 A1 0.02571 -0.02576 0.00198 0.00138 0.00204 A2 -0.00450 0.00391 0.00323 0.00431 0.00382 A3 -0.01652 0.01662 0.00003 0.00172 0.00040 A4 0.03628 -0.03572 -0.00079 -0.00322 -0.00144 A5 -0.00457 0.00426 -0.00011 -0.00006 -0.00009 A6 -0.01751 0.01694 0.00001 0.00081 0.00023 A7 0.00000 -0.00000 0.00000 0.00000 0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.66409 R7 0.04211 1.13015 A1 0.01294 0.00611 0.25045 A2 -0.00387 -0.00231 -0.00234 0.24698 A3 -0.00903 -0.00462 -0.00155 0.00088 0.25073 A4 0.02010 0.01010 0.00316 -0.00026 -0.00250 A5 -0.00256 -0.00123 -0.00015 0.00011 0.00038 A6 -0.00970 -0.00478 -0.00114 0.00030 0.00129 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.25453 A5 -0.00047 0.04098 A6 -0.00206 0.00017 0.04181 A7 0.00000 -0.00000 -0.00000 0.04096 A8 0.00000 -0.00000 -0.00000 0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00297 0.01957 0.02681 0.06156 Eigenvalues --- 0.08444 0.15506 0.17303 1.07632 1.23622 Eigenvalues --- 1.57002 2.06810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.10296130D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80381 -0.80381 Iteration 1 RMS(Cart)= 0.02178540 RMS(Int)= 0.00004323 Iteration 2 RMS(Cart)= 0.00004577 RMS(Int)= 0.00002601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002601 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12250 -0.00265 0.00301 -0.00242 0.00059 2.12309 R2 2.23619 0.00294 -0.00464 0.00398 -0.00066 2.23553 R3 5.91795 0.00009 0.07875 0.00041 0.07912 5.99707 R4 5.83071 0.00046 0.09023 -0.00049 0.08972 5.92043 R5 5.73747 0.00034 0.08139 0.00055 0.08200 5.81947 R6 2.11891 -0.00129 0.00111 -0.00096 0.00016 2.11906 R7 2.24716 -0.00068 0.00059 -0.00060 -0.00002 2.24714 A1 1.83845 -0.00029 -0.00222 -0.00107 -0.00328 1.83517 A2 1.86270 0.00008 -0.00496 0.00016 -0.00473 1.85797 A3 1.80393 0.00015 -0.00078 0.00109 0.00034 1.80427 A4 1.78113 -0.00034 0.00226 -0.00085 0.00143 1.78256 A5 3.14306 -0.00005 0.00139 -0.00088 0.00049 3.14355 A6 3.13868 0.00016 -0.00169 0.00159 -0.00014 3.13854 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.051528 0.001800 NO RMS Displacement 0.021809 0.001200 NO Predicted change in Energy=-3.625027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015265 0.053428 0.000019 2 7 0 -1.067333 -0.244457 0.038523 3 8 0 1.154584 0.369317 -0.040476 4 7 0 -2.222501 -3.615507 0.044764 5 7 0 -1.127593 -3.376654 0.005109 6 8 0 0.032716 -3.119823 -0.036872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.123493 0.000000 3 O 1.182994 2.306486 0.000000 4 N 4.297753 3.563486 5.224059 0.000000 5 N 3.615468 3.132955 4.386651 1.121359 0.000000 6 O 3.173513 3.079533 3.665064 2.310492 1.189135 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.114422 1.373038 -0.000000 2 7 0 0.000000 1.515512 0.000000 3 8 0 -2.288156 1.225311 -0.000000 4 7 0 2.364333 -1.150639 0.000000 5 7 0 1.261264 -1.352347 0.000000 6 8 0 0.090878 -1.562679 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7110917 1.6015140 1.3747893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.2348850987 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 191.2293364517 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.81D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000000 0.000000 0.004276 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454143044 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 -0.006641885 -0.001586705 0.000238979 2 7 0.003100797 0.001220293 -0.000106096 3 8 0.003433523 0.000801828 -0.000123751 4 7 0.001364906 0.000129499 -0.000051354 5 7 -0.000821842 -0.000051151 0.000031227 6 8 -0.000435498 -0.000513764 0.000010993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006641885 RMS 0.002017522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003524988 RMS 0.001125759 Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-05 DEPred=-3.63D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3546D-01 Trust test= 1.46D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.90739 R2 -0.32910 1.44363 R3 0.00601 -0.00672 0.01259 R4 -0.01799 0.01692 -0.00512 0.01200 R5 0.00312 -0.00428 -0.00474 -0.00579 0.01336 R6 0.16609 -0.16516 0.00333 -0.00903 0.00152 R7 0.08215 -0.08141 0.00195 -0.00388 0.00110 A1 0.02480 -0.02476 0.00318 0.00245 0.00349 A2 -0.01587 0.01615 0.00372 0.00482 0.00437 A3 -0.01851 0.01882 -0.00102 0.00079 -0.00089 A4 0.04566 -0.04593 -0.00032 -0.00285 -0.00083 A5 -0.00521 0.00493 -0.00010 -0.00004 -0.00008 A6 -0.01996 0.01957 -0.00026 0.00059 -0.00011 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.66797 R7 0.04334 1.13048 A1 0.01204 0.00560 0.24985 A2 -0.00869 -0.00450 -0.00343 0.24659 A3 -0.00926 -0.00462 -0.00125 0.00186 0.25068 A4 0.02353 0.01157 0.00370 -0.00075 -0.00312 A5 -0.00285 -0.00136 -0.00020 0.00010 0.00043 A6 -0.01058 -0.00515 -0.00121 0.00057 0.00142 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.25532 A5 -0.00051 0.04098 A6 -0.00235 0.00019 0.04190 A7 0.00000 -0.00000 -0.00000 0.04096 A8 0.00000 -0.00000 -0.00000 0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00230 0.01957 0.02682 0.06147 Eigenvalues --- 0.08437 0.15466 0.17296 1.07785 1.24940 Eigenvalues --- 1.57355 2.17899 RFO step: Lambda=-1.78745855D-05 EMin= 1.78532796D-03 Quartic linear search produced a step of 1.17458. Iteration 1 RMS(Cart)= 0.02696987 RMS(Int)= 0.00006002 Iteration 2 RMS(Cart)= 0.00006688 RMS(Int)= 0.00002987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002987 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12309 -0.00318 0.00069 -0.00150 -0.00080 2.12229 R2 2.23553 0.00352 -0.00077 0.00244 0.00167 2.23721 R3 5.99707 -0.00004 0.09293 0.00476 0.09765 6.09472 R4 5.92043 0.00032 0.10538 0.00541 0.11077 6.03120 R5 5.81947 0.00017 0.09632 0.00524 0.10163 5.92111 R6 2.11906 -0.00136 0.00018 -0.00044 -0.00026 2.11881 R7 2.24714 -0.00068 -0.00002 -0.00024 -0.00027 2.24687 A1 1.83517 -0.00028 -0.00385 -0.00100 -0.00483 1.83034 A2 1.85797 0.00017 -0.00555 -0.00028 -0.00576 1.85222 A3 1.80427 0.00018 0.00040 0.00078 0.00122 1.80549 A4 1.78256 -0.00040 0.00168 -0.00028 0.00144 1.78400 A5 3.14355 -0.00004 0.00058 -0.00055 0.00001 3.14355 A6 3.13854 0.00017 -0.00016 0.00090 0.00070 3.13925 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.064082 0.001800 NO RMS Displacement 0.027003 0.001200 NO Predicted change in Energy=-2.264189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020503 0.078303 0.000100 2 7 0 -1.064094 -0.210546 0.038785 3 8 0 1.163230 0.385036 -0.040631 4 7 0 -2.228439 -3.638639 0.044730 5 7 0 -1.133365 -3.401189 0.005053 6 8 0 0.027304 -3.146662 -0.036969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.123068 0.000000 3 O 1.183878 2.306945 0.000000 4 N 4.344582 3.620436 5.263142 0.000000 5 N 3.665829 3.191573 4.428537 1.121224 0.000000 6 O 3.225185 3.133315 3.709883 2.310215 1.188992 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.114307 1.405902 -0.000000 2 7 0 -0.000000 1.545909 0.000000 3 8 0 -2.289237 1.260619 -0.000000 4 7 0 2.366403 -1.194108 0.000000 5 7 0 1.261670 -1.385699 0.000000 6 8 0 0.089691 -1.586122 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5932398 1.5645437 1.3451635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.2672119129 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.2617712266 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.86D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 -0.000000 0.005162 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454176044 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 -0.004620907 -0.001144195 0.000165804 2 7 0.002233909 0.000639506 -0.000079170 3 8 0.002357026 0.000527668 -0.000085212 4 7 0.000882667 0.000063909 -0.000033436 5 7 -0.000561771 0.000066943 0.000022509 6 8 -0.000290924 -0.000153832 0.000009505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620907 RMS 0.001397410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414595 RMS 0.000774883 Search for a local minimum. Step number 5 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.30D-05 DEPred=-2.26D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3832D-01 Trust test= 1.46D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.71363 R2 -0.12021 1.21861 R3 0.00944 -0.01027 0.01250 R4 -0.01057 0.00914 -0.00524 0.01188 R5 0.00828 -0.00961 -0.00483 -0.00587 0.01330 R6 0.08085 -0.07346 0.00458 -0.00630 0.00330 R7 0.04234 -0.03864 0.00248 -0.00273 0.00182 A1 0.00922 -0.00797 0.00355 0.00318 0.00404 A2 -0.01583 0.01607 0.00382 0.00502 0.00455 A3 -0.00375 0.00288 -0.00135 0.00009 -0.00140 A4 0.03133 -0.03058 -0.00025 -0.00265 -0.00078 A5 -0.00532 0.00503 -0.00010 -0.00004 -0.00007 A6 -0.01417 0.01331 -0.00037 0.00040 -0.00024 A7 0.00000 -0.00000 0.00000 0.00000 0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.63092 R7 0.02617 1.12256 A1 0.00524 0.00242 0.24852 A2 -0.00874 -0.00456 -0.00349 0.24656 A3 -0.00265 -0.00150 -0.00006 0.00185 0.24958 A4 0.01741 0.00878 0.00262 -0.00074 -0.00199 A5 -0.00289 -0.00138 -0.00022 0.00010 0.00045 A6 -0.00811 -0.00402 -0.00072 0.00060 0.00096 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.25431 A5 -0.00051 0.04098 A6 -0.00197 0.00020 0.04174 A7 0.00000 -0.00000 -0.00000 0.04096 A8 0.00000 -0.00000 -0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00230 0.01957 0.02683 0.06128 Eigenvalues --- 0.08434 0.15381 0.17298 1.07868 1.18236 Eigenvalues --- 1.56887 1.78766 RFO step: Lambda=-6.35604700D-06 EMin= 1.42089559D-03 Quartic linear search produced a step of 0.26289. Iteration 1 RMS(Cart)= 0.00530181 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12229 -0.00224 -0.00021 -0.00102 -0.00123 2.12106 R2 2.23721 0.00241 0.00044 0.00154 0.00198 2.23919 R3 6.09472 -0.00012 0.02567 -0.00706 0.01860 6.11332 R4 6.03120 0.00013 0.02912 -0.00734 0.02177 6.05297 R5 5.92111 0.00001 0.02672 -0.00668 0.02005 5.94116 R6 2.11881 -0.00088 -0.00007 -0.00032 -0.00039 2.11842 R7 2.24687 -0.00042 -0.00007 -0.00017 -0.00024 2.24663 A1 1.83034 -0.00019 -0.00127 -0.00041 -0.00167 1.82867 A2 1.85222 0.00014 -0.00151 0.00016 -0.00134 1.85087 A3 1.80549 0.00014 0.00032 0.00058 0.00091 1.80639 A4 1.78400 -0.00028 0.00038 -0.00026 0.00012 1.78412 A5 3.14355 -0.00003 0.00000 -0.00038 -0.00039 3.14317 A6 3.13925 0.00012 0.00018 0.00066 0.00084 3.14008 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.013198 0.001800 NO RMS Displacement 0.005303 0.001200 NO Predicted change in Energy=-4.413577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020985 0.083152 0.000137 2 7 0 -1.063504 -0.203562 0.038842 3 8 0 1.165395 0.387638 -0.040685 4 7 0 -2.229307 -3.643574 0.044707 5 7 0 -1.134538 -3.405691 0.005047 6 8 0 0.026108 -3.151659 -0.036979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122417 0.000000 3 O 1.184927 2.307343 0.000000 4 N 4.353652 3.632191 5.270860 0.000000 5 N 3.675226 3.203095 4.436342 1.121017 0.000000 6 O 3.235028 3.143927 3.718146 2.309881 1.188865 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.113693 1.412550 -0.000000 2 7 0 0.000000 1.552223 0.000000 3 8 0 -2.289640 1.266951 -0.000000 4 7 0 2.366610 -1.203130 0.000000 5 7 0 1.261609 -1.391951 0.000000 6 8 0 0.089430 -1.590432 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5698911 1.5575522 1.3395355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.0819114514 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.0764915139 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.87D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001009 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454182084 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 -0.001900103 -0.000495687 0.000067890 2 7 0.000907886 0.000257938 -0.000032198 3 8 0.000978267 0.000193244 -0.000035660 4 7 0.000342279 0.000008058 -0.000013157 5 7 -0.000222283 0.000039217 0.000009052 6 8 -0.000106047 -0.000002770 0.000004073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900103 RMS 0.000573868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995547 RMS 0.000316724 Search for a local minimum. Step number 6 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.04D-06 DEPred=-4.41D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 9.0534D-01 1.0539D-01 Trust test= 1.37D+00 RLast= 3.51D-02 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.44521 R2 0.16301 0.91982 R3 0.00739 -0.00812 0.01252 R4 -0.01118 0.00983 -0.00526 0.01220 R5 0.00546 -0.00664 -0.00485 -0.00579 0.01328 R6 -0.01878 0.03152 0.00391 -0.00711 0.00202 R7 0.00198 0.00381 0.00223 -0.00338 0.00117 A1 -0.02504 0.02839 0.00330 0.00399 0.00413 A2 -0.03306 0.03455 0.00368 0.00642 0.00504 A3 0.02550 -0.02810 -0.00112 -0.00042 -0.00135 A4 0.02692 -0.02618 -0.00023 -0.00370 -0.00127 A5 -0.00491 0.00458 -0.00010 -0.00006 -0.00008 A6 -0.00739 0.00616 -0.00033 0.00055 -0.00013 A7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.59449 R7 0.01172 1.11702 A1 -0.00792 -0.00327 0.24471 A2 -0.01625 -0.00834 -0.00427 0.24841 A3 0.00869 0.00341 0.00305 0.00246 0.24693 A4 0.01674 0.00911 0.00082 -0.00349 -0.00046 A5 -0.00272 -0.00129 -0.00022 0.00003 0.00044 A6 -0.00582 -0.00320 0.00039 0.00148 0.00004 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.25624 A5 -0.00044 0.04098 A6 -0.00221 0.00018 0.04163 A7 0.00000 0.00000 -0.00000 0.04096 A8 0.00000 0.00000 -0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00230 0.01957 0.02683 0.06133 Eigenvalues --- 0.08414 0.14718 0.17284 0.87680 1.08110 Eigenvalues --- 1.46297 1.59643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.49497582D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81269 0.18731 Iteration 1 RMS(Cart)= 0.00117877 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12106 -0.00091 0.00023 -0.00104 -0.00080 2.12026 R2 2.23919 0.00100 -0.00037 0.00163 0.00125 2.24044 R3 6.11332 -0.00010 -0.00348 -0.00111 -0.00459 6.10872 R4 6.05297 0.00006 -0.00408 0.00041 -0.00367 6.04930 R5 5.94116 -0.00000 -0.00376 0.00016 -0.00359 5.93757 R6 2.11842 -0.00034 0.00007 -0.00033 -0.00025 2.11816 R7 2.24663 -0.00016 0.00005 -0.00017 -0.00013 2.24650 A1 1.82867 -0.00011 0.00031 -0.00097 -0.00066 1.82801 A2 1.85087 0.00004 0.00025 -0.00054 -0.00029 1.85059 A3 1.80639 0.00008 -0.00017 0.00078 0.00061 1.80700 A4 1.78412 -0.00010 -0.00002 0.00001 -0.00002 1.78410 A5 3.14317 -0.00003 0.00007 -0.00036 -0.00028 3.14288 A6 3.14008 0.00006 -0.00016 0.00069 0.00054 3.14062 A7 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.247536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020320 0.082159 0.000151 2 7 0 -1.063798 -0.204296 0.038845 3 8 0 1.165498 0.386331 -0.040704 4 7 0 -2.228774 -3.643177 0.044691 5 7 0 -1.134316 -3.404493 0.005052 6 8 0 0.026208 -3.150220 -0.036967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121991 0.000000 3 O 1.185590 2.307581 0.000000 4 N 4.351842 3.630854 5.269280 0.000000 5 N 3.672867 3.201152 4.434139 1.120883 0.000000 6 O 3.232597 3.142026 3.715533 2.309680 1.188796 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.113201 1.411480 -0.000000 2 7 0 0.000000 1.551651 0.000000 3 8 0 -2.289693 1.264883 -0.000000 4 7 0 2.366400 -1.202119 0.000000 5 7 0 1.261456 -1.390475 0.000000 6 8 0 0.089371 -1.589103 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5725425 1.5591201 1.3407470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.1192197091 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.1137956804 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.86D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000182 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454183544 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 -0.000144472 -0.000067300 0.000004824 2 7 0.000038246 0.000057488 -0.000000824 3 8 0.000092387 -0.000021622 -0.000003823 4 7 0.000014873 -0.000021761 -0.000000824 5 7 -0.000005222 -0.000001437 0.000000186 6 8 0.000004188 0.000054633 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144472 RMS 0.000048841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083667 RMS 0.000034948 Search for a local minimum. Step number 7 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.46D-06 DEPred=-1.25D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-03 DXNew= 9.0534D-01 2.1431D-02 Trust test= 1.17D+00 RLast= 7.14D-03 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.46288 R2 0.15117 0.92503 R3 0.00206 -0.00225 0.01223 R4 -0.01485 0.01334 -0.00515 0.01200 R5 0.00256 -0.00356 -0.00494 -0.00592 0.01317 R6 -0.00707 0.02176 0.00226 -0.00853 0.00121 R7 0.01206 -0.00564 0.00170 -0.00405 0.00098 A1 -0.06210 0.06835 0.00147 0.00495 0.00326 A2 -0.08455 0.08882 0.00208 0.00790 0.00414 A3 0.04404 -0.04820 -0.00004 -0.00066 -0.00075 A4 0.05679 -0.05706 0.00027 -0.00459 -0.00085 A5 -0.00470 0.00436 -0.00010 -0.00004 -0.00007 A6 -0.00967 0.00822 -0.00017 0.00065 -0.00010 A7 -0.00000 0.00000 -0.00000 0.00000 0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.60115 R7 0.01661 1.12006 A1 -0.02182 -0.00923 0.23870 A2 -0.03644 -0.01773 -0.00633 0.25356 A3 0.01553 0.00618 0.00705 0.00492 0.24436 A4 0.02889 0.01512 -0.00117 -0.01057 -0.00031 A5 -0.00267 -0.00128 -0.00021 0.00002 0.00042 A6 -0.00697 -0.00393 0.00195 0.00380 -0.00066 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.26253 A5 -0.00044 0.04098 A6 -0.00364 0.00018 0.04178 A7 -0.00000 -0.00000 0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00230 0.01957 0.02683 0.05911 Eigenvalues --- 0.08347 0.13184 0.17240 0.90469 1.08097 Eigenvalues --- 1.48668 1.60282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.87096560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71451 -0.83182 0.11731 Iteration 1 RMS(Cart)= 0.00147068 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12026 -0.00004 -0.00043 0.00029 -0.00014 2.12012 R2 2.24044 0.00008 0.00066 -0.00044 0.00023 2.24067 R3 6.10872 -0.00007 -0.00546 -0.00052 -0.00598 6.10274 R4 6.04930 0.00003 -0.00518 0.00040 -0.00478 6.04452 R5 5.93757 0.00001 -0.00492 0.00003 -0.00489 5.93268 R6 2.11816 -0.00001 -0.00013 0.00010 -0.00004 2.11812 R7 2.24650 -0.00001 -0.00006 0.00006 -0.00001 2.24649 A1 1.82801 -0.00007 -0.00028 -0.00012 -0.00040 1.82761 A2 1.85059 -0.00004 -0.00005 -0.00031 -0.00036 1.85023 A3 1.80700 0.00003 0.00033 -0.00004 0.00029 1.80729 A4 1.78410 0.00001 -0.00003 0.00023 0.00021 1.78431 A5 3.14288 -0.00003 -0.00016 0.00011 -0.00005 3.14284 A6 3.14062 0.00002 0.00028 -0.00020 0.00009 3.14071 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-1.416670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019887 0.080829 0.000153 2 7 0 -1.064201 -0.205454 0.038847 3 8 0 1.165238 0.384818 -0.040711 4 7 0 -2.228278 -3.642372 0.044681 5 7 0 -1.133961 -3.403138 0.005054 6 8 0 0.026454 -3.148380 -0.036955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121918 0.000000 3 O 1.185710 2.307628 0.000000 4 N 4.349535 3.628707 5.267020 0.000000 5 N 3.670070 3.198623 4.431368 1.120863 0.000000 6 O 3.229430 3.139441 3.712187 2.309656 1.188793 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.113036 1.409822 -0.000000 2 7 0 -0.000000 1.550721 -0.000000 3 8 0 -2.289542 1.262377 -0.000000 4 7 0 2.366268 -1.200332 0.000000 5 7 0 1.261347 -1.388700 0.000000 6 8 0 0.089285 -1.587450 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5765730 1.5611782 1.3423479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.1693101002 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.1638806627 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.86D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000262 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454183786 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000165292 0.000014730 -0.000006230 2 7 -0.000108899 0.000034425 0.000004608 3 8 -0.000072875 -0.000063727 0.000002093 4 7 -0.000029198 -0.000023873 0.000000858 5 7 0.000031079 -0.000013906 -0.000001362 6 8 0.000014601 0.000052352 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165292 RMS 0.000055556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098910 RMS 0.000040789 Search for a local minimum. Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.42D-07 DEPred=-1.42D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 9.11D-03 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.66616 R2 -0.08015 1.18763 R3 0.00619 -0.00587 0.01073 R4 -0.01453 0.01305 -0.00494 0.01193 R5 0.00976 -0.01124 -0.00531 -0.00586 0.01326 R6 0.05840 -0.05333 0.00418 -0.00839 0.00378 R7 0.03752 -0.03527 0.00299 -0.00399 0.00221 A1 -0.08992 0.10450 -0.00686 0.00584 -0.00036 A2 -0.14575 0.16362 -0.00815 0.00880 -0.00114 A3 0.04803 -0.05484 0.00360 -0.00105 0.00063 A4 0.10410 -0.11357 0.00576 -0.00501 0.00241 A5 -0.00632 0.00616 -0.00011 -0.00004 -0.00011 A6 -0.01853 0.01827 -0.00031 0.00061 -0.00041 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.62172 R7 0.02426 1.12266 A1 -0.02826 -0.00935 0.20542 A2 -0.05322 -0.02150 -0.04056 0.22302 A3 0.01564 0.00512 0.02345 0.02321 0.23668 A4 0.04259 0.01903 0.01383 -0.00013 -0.00920 A5 -0.00323 -0.00151 0.00011 0.00063 0.00034 A6 -0.00985 -0.00506 0.00342 0.00675 -0.00094 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.26108 A5 -0.00088 0.04099 A6 -0.00585 0.00025 0.04216 A7 -0.00000 -0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00230 0.01957 0.02683 0.02978 Eigenvalues --- 0.08223 0.10909 0.17140 1.08042 1.17100 Eigenvalues --- 1.57526 1.76008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-4.26004208D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.61957 -0.11209 -0.50748 0.00000 Iteration 1 RMS(Cart)= 0.00151720 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.80D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12012 0.00010 -0.00049 0.00033 -0.00017 2.11995 R2 2.24067 -0.00009 0.00078 -0.00050 0.00027 2.24094 R3 6.10274 -0.00006 -0.00604 -0.00018 -0.00622 6.09652 R4 6.04452 0.00003 -0.00482 0.00020 -0.00463 6.03990 R5 5.93268 0.00002 -0.00485 -0.00000 -0.00485 5.92783 R6 2.11812 0.00003 -0.00015 0.00010 -0.00005 2.11808 R7 2.24649 0.00000 -0.00007 0.00006 -0.00001 2.24648 A1 1.82761 -0.00006 -0.00058 0.00005 -0.00053 1.82708 A2 1.85023 -0.00005 -0.00037 -0.00013 -0.00049 1.84973 A3 1.80729 0.00002 0.00049 -0.00013 0.00036 1.80765 A4 1.78431 0.00003 0.00012 0.00015 0.00027 1.78457 A5 3.14284 -0.00003 -0.00017 0.00011 -0.00006 3.14278 A6 3.14071 0.00002 0.00033 -0.00022 0.00011 3.14082 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-1.055018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019422 0.079482 0.000155 2 7 0 -1.064652 -0.206503 0.038853 3 8 0 1.165007 0.383151 -0.040721 4 7 0 -2.227741 -3.641638 0.044669 5 7 0 -1.133591 -3.401756 0.005055 6 8 0 0.026695 -3.146433 -0.036942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121829 0.000000 3 O 1.185854 2.307683 0.000000 4 N 4.347236 3.626701 5.264689 0.000000 5 N 3.667217 3.196175 4.428450 1.120838 0.000000 6 O 3.226137 3.136873 3.708603 2.309625 1.188788 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.112837 1.408157 0.000000 2 7 0 0.000000 1.549912 -0.000000 3 8 0 -2.289363 1.259710 0.000000 4 7 0 2.366127 -1.198616 -0.000000 5 7 0 1.261217 -1.386900 -0.000000 6 8 0 0.089169 -1.585694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5802889 1.5632945 1.3439854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.2202179224 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.2147830415 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.86D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000265 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454183894 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000542188 0.000112794 -0.000019699 2 7 -0.000289680 0.000003368 0.000011251 3 8 -0.000271586 -0.000113708 0.000009215 4 7 -0.000084684 -0.000027006 0.000002970 5 7 0.000075329 -0.000027620 -0.000003231 6 8 0.000028432 0.000052171 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542188 RMS 0.000165964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291952 RMS 0.000096522 Search for a local minimum. Step number 9 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.08D-07 DEPred=-1.06D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.19D-03 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.55266 R2 0.03735 1.06701 R3 0.00935 -0.00928 0.01064 R4 -0.01649 0.01503 -0.00490 0.01196 R5 0.00704 -0.00857 -0.00522 -0.00588 0.01323 R6 0.00964 -0.00171 0.00542 -0.00925 0.00248 R7 0.01262 -0.00857 0.00357 -0.00443 0.00150 A1 -0.04708 0.06016 -0.00808 0.00633 0.00062 A2 -0.07964 0.09514 -0.00996 0.00966 0.00041 A3 0.03283 -0.03900 0.00403 -0.00122 0.00027 A4 0.06146 -0.06942 0.00697 -0.00562 0.00140 A5 -0.00573 0.00559 -0.00012 -0.00004 -0.00010 A6 -0.01370 0.01324 -0.00044 0.00070 -0.00029 A7 0.00000 -0.00000 0.00000 -0.00000 0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.60233 R7 0.01474 1.11811 A1 -0.00969 0.00011 0.18940 A2 -0.02459 -0.00691 -0.06509 0.18527 A3 0.00915 0.00184 0.02918 0.03196 0.23462 A4 0.02420 0.00965 0.03000 0.02464 -0.01497 A5 -0.00293 -0.00134 -0.00004 0.00036 0.00040 A6 -0.00780 -0.00401 0.00157 0.00391 -0.00028 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.24492 A5 -0.00069 0.04100 A6 -0.00403 0.00023 0.04196 A7 0.00000 -0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00230 0.01835 0.01957 0.02683 Eigenvalues --- 0.08220 0.10763 0.17092 1.06774 1.08521 Eigenvalues --- 1.53789 1.60693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-5.11986800D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.36981 -0.36981 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140623 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.30D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11995 0.00028 -0.00006 0.00008 0.00002 2.11997 R2 2.24094 -0.00029 0.00010 -0.00010 -0.00000 2.24094 R3 6.09652 -0.00005 -0.00230 -0.00218 -0.00448 6.09204 R4 6.03990 0.00003 -0.00171 0.00241 0.00070 6.04060 R5 5.92783 0.00003 -0.00179 0.00088 -0.00092 5.92691 R6 2.11808 0.00009 -0.00002 0.00004 0.00002 2.11810 R7 2.24648 0.00002 -0.00000 0.00003 0.00003 2.24651 A1 1.82708 -0.00006 -0.00020 -0.00134 -0.00154 1.82554 A2 1.84973 -0.00007 -0.00018 -0.00159 -0.00177 1.84796 A3 1.80765 0.00001 0.00013 0.00056 0.00069 1.80834 A4 1.78457 0.00005 0.00010 0.00082 0.00092 1.78549 A5 3.14278 -0.00003 -0.00002 0.00004 0.00002 3.14280 A6 3.14082 0.00001 0.00004 -0.00005 -0.00001 3.14081 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004194 0.001800 NO RMS Displacement 0.001406 0.001200 NO Predicted change in Energy=-2.560270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019114 0.078897 0.000161 2 7 0 -1.065379 -0.205528 0.038892 3 8 0 1.165129 0.380932 -0.040751 4 7 0 -2.227198 -3.642177 0.044642 5 7 0 -1.133282 -3.401174 0.005050 6 8 0 0.026755 -3.144647 -0.036924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121839 0.000000 3 O 1.185854 2.307693 0.000000 4 N 4.346756 3.627728 5.263134 0.000000 5 N 3.665915 3.196547 4.425959 1.120849 0.000000 6 O 3.223766 3.136388 3.704810 2.309653 1.188804 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.112613 1.407519 -0.000000 2 7 0 0.000000 1.551100 -0.000000 3 8 0 -2.288896 1.257160 -0.000000 4 7 0 2.366065 -1.198836 0.000000 5 7 0 1.260990 -1.386214 0.000000 6 8 0 0.088760 -1.584032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5774222 1.5645045 1.3448231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.2424309747 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.2369943552 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.86D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000108 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454184401 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000524876 0.000112717 -0.000019030 2 7 -0.000267909 0.000009463 0.000010478 3 8 -0.000276860 -0.000116353 0.000009389 4 7 -0.000055197 -0.000021199 0.000001895 5 7 0.000067593 -0.000027482 -0.000002930 6 8 0.000007496 0.000042854 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524876 RMS 0.000160128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297672 RMS 0.000092940 Search for a local minimum. Step number 10 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.07D-07 DEPred=-2.56D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.31D-03 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.43580 R2 0.19052 0.95415 R3 0.01035 -0.01875 0.01137 R4 -0.01762 0.01615 -0.00485 0.01194 R5 0.00283 -0.00682 -0.00483 -0.00590 0.01325 R6 -0.01263 0.09138 -0.00035 -0.00968 -0.00107 R7 0.01104 0.04886 -0.00157 -0.00464 -0.00094 A1 -0.00191 0.01410 -0.00978 0.00675 0.00164 A2 -0.01374 0.02620 -0.01222 0.01029 0.00201 A3 0.01880 -0.02115 0.00424 -0.00136 -0.00020 A4 0.01765 -0.02162 0.00827 -0.00602 0.00025 A5 -0.00436 0.00914 -0.00062 -0.00005 -0.00028 A6 -0.00886 0.00574 -0.00038 0.00075 -0.00007 A7 0.00000 -0.00000 0.00000 0.00000 0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.64487 R7 0.05486 1.15305 A1 0.00841 0.00897 0.17363 A2 0.00072 0.00503 -0.08823 0.15126 A3 0.00612 0.00133 0.03463 0.03988 0.23290 A4 0.00885 0.00300 0.04557 0.04753 -0.02019 A5 0.00124 0.00206 0.00024 0.00064 0.00053 A6 -0.00772 -0.00467 -0.00047 0.00095 0.00031 A7 0.00000 0.00000 -0.00000 -0.00000 0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.22952 A5 -0.00076 0.04130 A6 -0.00209 0.00010 0.04178 A7 0.00000 -0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00202 0.00230 0.01956 0.02683 Eigenvalues --- 0.08218 0.10637 0.17026 0.87526 1.11124 Eigenvalues --- 1.47113 1.66533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.49989889D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. Use linear search instead of GDIIS. RFO step: Lambda=-2.02800243D-06 EMin= 3.82888972D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00934584 RMS(Int)= 0.00004903 Iteration 2 RMS(Cart)= 0.00005375 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 ClnCor: largest displacement from symmetrization is 6.27D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11997 0.00025 0.00004 0.00026 0.00030 2.12027 R2 2.24094 -0.00030 -0.00000 -0.00019 -0.00019 2.24075 R3 6.09204 -0.00005 -0.00896 -0.00333 -0.01230 6.07974 R4 6.04060 0.00003 0.00141 0.02479 0.02620 6.06680 R5 5.92691 0.00003 -0.00183 0.01504 0.01321 5.94012 R6 2.11810 0.00006 0.00004 0.00017 0.00021 2.11831 R7 2.24651 0.00000 0.00006 0.00016 0.00021 2.24673 A1 1.82554 -0.00006 -0.00308 -0.00863 -0.01172 1.81382 A2 1.84796 -0.00007 -0.00354 -0.00986 -0.01338 1.83459 A3 1.80834 0.00001 0.00139 0.00362 0.00501 1.81335 A4 1.78549 0.00005 0.00184 0.00486 0.00668 1.79218 A5 3.14280 -0.00003 0.00003 -0.00003 0.00000 3.14280 A6 3.14081 0.00001 -0.00003 0.00001 -0.00002 3.14079 A7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.025154 0.001800 NO RMS Displacement 0.009345 0.001200 NO Predicted change in Energy=-2.932354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.018089 0.079663 0.000209 2 7 0 -1.069772 -0.192216 0.039214 3 8 0 1.167419 0.368379 -0.040983 4 7 0 -2.224567 -3.650310 0.044447 5 7 0 -1.132202 -3.401840 0.005000 6 8 0 0.026172 -3.137372 -0.036819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121998 0.000000 3 O 1.185754 2.307752 0.000000 4 N 4.352489 3.645819 5.259537 0.000000 5 N 3.666614 3.210413 4.416438 1.120961 0.000000 6 O 3.217258 3.143376 3.686835 2.309878 1.188917 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.111126 1.409396 0.000000 2 7 0 0.000000 1.565217 0.000000 3 8 0 -2.285587 1.246138 0.000000 4 7 0 2.365951 -1.208638 0.000000 5 7 0 1.259409 -1.387856 0.000000 6 8 0 0.085632 -1.576993 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5353859 1.5659881 1.3450858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.2157308962 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.2103025741 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.89D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000236 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454187766 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000092787 -0.000007407 -0.000003676 2 7 0.000060712 0.000051375 -0.000001764 3 8 -0.000166622 -0.000081482 0.000005520 4 7 0.000204633 0.000035735 -0.000007513 5 7 -0.000035711 -0.000021026 0.000001142 6 8 -0.000155799 0.000022806 0.000006291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204633 RMS 0.000081377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207781 RMS 0.000077673 Search for a local minimum. Step number 11 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.37D-06 DEPred=-2.93D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 9.0534D-01 1.1219D-01 Trust test= 1.15D+00 RLast= 3.74D-02 DXMaxT set to 5.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.42436 R2 0.21234 0.95312 R3 0.00950 -0.01498 0.01082 R4 -0.01519 0.01723 -0.00495 0.01187 R5 0.00373 -0.00214 -0.00522 -0.00587 0.01317 R6 -0.00963 0.11359 0.00145 -0.00591 0.00341 R7 0.01390 0.06603 0.00008 -0.00162 0.00282 A1 -0.00781 0.02653 -0.00977 0.00811 0.00256 A2 -0.00897 0.01204 -0.01108 0.01003 0.00243 A3 0.02227 -0.02709 0.00448 -0.00187 -0.00032 A4 0.01179 -0.00557 0.00734 -0.00526 0.00027 A5 -0.00240 0.00219 -0.00015 -0.00013 -0.00014 A6 -0.00923 0.00949 -0.00055 0.00076 -0.00005 A7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.66349 R7 0.06946 1.16448 A1 0.00944 0.01004 0.17077 A2 -0.00331 0.00115 -0.08710 0.14895 A3 0.00626 0.00127 0.03632 0.03865 0.23189 A4 0.01282 0.00673 0.04348 0.04987 -0.01849 A5 -0.00118 -0.00024 0.00026 -0.00001 0.00017 A6 -0.00571 -0.00286 -0.00002 0.00086 0.00030 A7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.22679 A5 -0.00018 0.04123 A6 -0.00188 -0.00008 0.04200 A7 0.00000 0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00127 0.00230 0.01956 0.02684 Eigenvalues --- 0.08208 0.10452 0.17032 0.85067 1.11514 Eigenvalues --- 1.47373 1.69668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.22195438D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06615785 RMS(Int)= 0.00210131 Iteration 2 RMS(Cart)= 0.00230338 RMS(Int)= 0.00022922 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00022922 ClnCor: largest displacement from symmetrization is 3.73D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12027 -0.00007 0.00060 -0.00051 0.00027 2.12054 R2 2.24075 -0.00018 -0.00038 0.00043 0.00005 2.24080 R3 6.07974 -0.00006 -0.02460 -0.15175 -0.17651 5.90322 R4 6.06680 0.00002 0.05241 0.03112 0.08385 6.15065 R5 5.94012 0.00000 0.02641 -0.02608 0.00017 5.94029 R6 2.11831 -0.00021 0.00042 -0.00033 0.00009 2.11840 R7 2.24673 -0.00017 0.00043 0.00001 0.00026 2.24699 A1 1.81382 -0.00006 -0.02344 -0.05552 -0.07914 1.73467 A2 1.83459 -0.00005 -0.02676 -0.06246 -0.08873 1.74586 A3 1.81335 0.00001 0.01001 0.02493 0.03502 1.84836 A4 1.79218 0.00002 0.01337 0.03196 0.04461 1.83678 A5 3.14280 -0.00003 0.00001 -0.00031 -0.00012 3.14268 A6 3.14079 0.00001 -0.00004 0.00023 0.00012 3.14090 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.198851 0.001800 NO RMS Displacement 0.066448 0.001200 NO Predicted change in Energy=-1.158043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004553 0.061348 0.000524 2 7 0 -1.100678 -0.128426 0.041138 3 8 0 1.172248 0.263152 -0.042371 4 7 0 -2.197739 -3.684594 0.043017 5 7 0 -1.118753 -3.382957 0.004695 6 8 0 0.025508 -3.062220 -0.035935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122141 0.000000 3 O 1.185780 2.307921 0.000000 4 N 4.345570 3.721542 5.191223 0.000000 5 N 3.622854 3.254785 4.306391 1.121011 0.000000 6 O 3.123851 3.143466 3.517549 2.310067 1.189057 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.037327 1.439095 -0.000000 2 7 0 0.067538 1.635245 0.000000 3 8 0 -2.205075 1.233088 -0.000000 4 7 0 2.303942 -1.339376 0.000000 5 7 0 1.185932 -1.421357 0.000000 6 8 0 0.000000 -1.507495 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3547478 1.6124120 1.3753522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.0092282606 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 191.0037534101 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.00D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999823 0.000000 -0.000000 0.018837 Ang= 2.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454198175 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000115441 0.000077304 -0.000003586 2 7 0.000302443 0.000036707 -0.000011288 3 8 -0.000417401 -0.000087233 0.000015161 4 7 0.000325867 0.000092165 -0.000011562 5 7 -0.000093816 -0.000029880 0.000003290 6 8 -0.000232533 -0.000089062 0.000007984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417401 RMS 0.000163455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426485 RMS 0.000149624 Search for a local minimum. Step number 12 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.04D-05 DEPred=-1.16D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 9.0534D-01 7.0701D-01 Trust test= 8.99D-01 RLast= 2.36D-01 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.41316 R2 0.21848 0.97050 R3 0.00963 -0.01687 0.01093 R4 -0.01228 0.01415 -0.00479 0.01154 R5 0.00563 -0.00419 -0.00513 -0.00602 0.01312 R6 -0.02047 0.13235 0.00023 -0.00400 0.00458 R7 0.00033 0.09068 -0.00151 0.00028 0.00391 A1 -0.01276 0.03339 -0.01044 0.00853 0.00260 A2 -0.00499 0.00596 -0.01066 0.00958 0.00224 A3 0.02398 -0.02882 0.00468 -0.00207 -0.00037 A4 0.00613 0.00264 0.00675 -0.00446 0.00067 A5 -0.00291 0.00253 -0.00008 0.00004 0.00000 A6 -0.00799 0.00879 -0.00060 0.00047 -0.00026 A7 0.00000 -0.00000 0.00000 -0.00000 0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.65995 R7 0.06597 1.16230 A1 0.00696 0.00773 0.16951 A2 -0.00190 0.00224 -0.08621 0.14839 A3 0.00756 0.00271 0.03698 0.03817 0.23160 A4 0.01011 0.00413 0.04200 0.05080 -0.01775 A5 -0.00166 -0.00069 0.00016 0.00004 0.00020 A6 -0.00451 -0.00155 0.00038 0.00056 0.00016 A7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.22513 A5 -0.00033 0.04120 A6 -0.00137 -0.00003 0.04189 A7 0.00000 -0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00120 0.00230 0.01953 0.02694 Eigenvalues --- 0.08290 0.10272 0.17065 0.84300 1.12057 Eigenvalues --- 1.47293 1.69924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.12129409D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.80326 0.51190 -0.31517 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01038046 RMS(Int)= 0.00004810 Iteration 2 RMS(Cart)= 0.00004987 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12054 -0.00030 0.00004 -0.00022 -0.00019 2.12035 R2 2.24080 -0.00043 -0.00007 -0.00025 -0.00032 2.24048 R3 5.90322 0.00003 0.03085 0.00006 0.03092 5.93414 R4 6.15065 0.00001 -0.00824 0.00002 -0.00823 6.14242 R5 5.94029 -0.00001 0.00413 -0.00009 0.00406 5.94435 R6 2.11840 -0.00034 0.00005 -0.00021 -0.00017 2.11824 R7 2.24699 -0.00024 0.00002 -0.00021 -0.00019 2.24681 A1 1.73467 -0.00002 0.01188 -0.00014 0.01176 1.74643 A2 1.74586 0.00000 0.01324 0.00005 0.01327 1.75913 A3 1.84836 -0.00000 -0.00531 0.00003 -0.00528 1.84308 A4 1.83678 -0.00001 -0.00667 0.00004 -0.00659 1.83020 A5 3.14268 -0.00001 0.00003 -0.00018 -0.00018 3.14250 A6 3.14090 -0.00000 -0.00003 -0.00001 -0.00003 3.14087 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.031556 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-5.592217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006880 0.065286 0.000479 2 7 0 -1.096079 -0.136772 0.040865 3 8 0 1.172135 0.279851 -0.042176 4 7 0 -2.202169 -3.680500 0.043235 5 7 0 -1.121063 -3.386904 0.004740 6 8 0 0.025435 -3.074658 -0.036074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122041 0.000000 3 O 1.185612 2.307653 0.000000 4 N 4.348866 3.712337 5.203614 0.000000 5 N 3.631788 3.250429 4.325049 1.120923 0.000000 6 O 3.140211 3.145614 3.545093 2.309881 1.188958 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.036729 1.444865 0.000000 2 7 0 0.070669 1.625546 0.000000 3 8 0 -2.207042 1.255010 0.000000 4 7 0 2.302964 -1.340648 -0.000000 5 7 0 1.185430 -1.427746 -0.000000 6 8 0 -0.000000 -1.519274 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3778399 1.6036310 1.3694518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.8530920571 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.8476293537 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.98D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001476 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 6.39D-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 symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.454198615 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000070962 0.000017117 -0.000002551 2 7 0.000053383 0.000006223 -0.000001995 3 8 -0.000125738 -0.000029722 0.000004528 4 7 0.000109778 0.000027490 -0.000003935 5 7 -0.000006169 0.000004048 0.000000285 6 8 -0.000102217 -0.000025157 0.000003669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125738 RMS 0.000052129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129155 RMS 0.000046933 Search for a local minimum. Step number 13 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.40D-07 DEPred=-5.59D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 3.78D-02 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.36452 R2 0.13882 0.84727 R3 0.00997 -0.01325 0.01101 R4 -0.01687 0.01327 -0.00449 0.01204 R5 0.00877 0.00000 -0.00553 -0.00602 0.01316 R6 -0.07625 0.02998 0.00175 -0.00798 0.00702 R7 -0.04034 0.01267 -0.00038 -0.00276 0.00475 A1 -0.01336 0.02039 -0.01046 0.00766 0.00234 A2 -0.00226 0.01469 -0.01053 0.01024 0.00242 A3 0.02239 -0.02628 0.00477 -0.00175 -0.00020 A4 0.02134 0.00748 0.00556 -0.00567 0.00004 A5 -0.00401 0.00234 -0.00015 -0.00004 0.00009 A6 -0.00750 0.00784 -0.00056 0.00053 -0.00015 A7 0.00000 -0.00000 0.00000 -0.00000 0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.58995 R7 0.01380 1.12311 A1 0.00293 0.00425 0.16945 A2 0.00258 0.00598 -0.08599 0.14794 A3 0.00691 0.00243 0.03674 0.03826 0.23174 A4 0.02226 0.01164 0.04340 0.04987 -0.01820 A5 -0.00268 -0.00148 0.00009 0.00015 0.00022 A6 -0.00480 -0.00197 0.00015 0.00060 0.00023 A7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.22611 A5 -0.00015 0.04121 A6 -0.00148 0.00002 0.04184 A7 0.00000 0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00230 ITU= 0 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00137 0.00230 0.01953 0.02692 Eigenvalues --- 0.08271 0.10322 0.17053 0.80819 1.08777 Eigenvalues --- 1.35359 1.60888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.91652880D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.86079 0.16288 -0.02367 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00304321 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 ClnCor: largest displacement from symmetrization is 6.27D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12035 -0.00006 0.00003 -0.00006 -0.00002 2.12033 R2 2.24048 -0.00013 0.00005 -0.00019 -0.00015 2.24034 R3 5.93414 0.00000 -0.00848 0.00002 -0.00846 5.92567 R4 6.14242 -0.00000 0.00313 -0.00001 0.00313 6.14555 R5 5.94435 -0.00000 -0.00056 -0.00003 -0.00060 5.94375 R6 2.11824 -0.00011 0.00003 -0.00009 -0.00007 2.11817 R7 2.24681 -0.00011 0.00003 -0.00011 -0.00008 2.24672 A1 1.74643 -0.00001 -0.00351 -0.00005 -0.00357 1.74286 A2 1.75913 -0.00001 -0.00395 0.00001 -0.00393 1.75520 A3 1.84308 0.00000 0.00156 0.00001 0.00158 1.84466 A4 1.83020 0.00000 0.00197 0.00002 0.00198 1.83218 A5 3.14250 -0.00001 0.00002 -0.00007 -0.00005 3.14245 A6 3.14087 0.00000 0.00001 0.00000 0.00001 3.14088 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009300 0.001800 NO RMS Displacement 0.003044 0.001200 NO Predicted change in Energy=-4.863258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006236 0.064309 0.000493 2 7 0 -1.097374 -0.134078 0.040946 3 8 0 1.172129 0.274929 -0.042232 4 7 0 -2.200829 -3.681827 0.043168 5 7 0 -1.120399 -3.385879 0.004726 6 8 0 0.025376 -3.071151 -0.036032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122029 0.000000 3 O 1.185535 2.307564 0.000000 4 N 4.348160 3.715392 5.200005 0.000000 5 N 3.629480 3.252084 4.319654 1.120889 0.000000 6 O 3.135732 3.145297 3.537137 2.309802 1.188913 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.036887 1.443416 0.000000 2 7 0 0.069755 1.628602 0.000000 3 8 0 -2.206331 1.248755 0.000000 4 7 0 2.303138 -1.340597 -0.000000 5 7 0 1.185515 -1.426088 -0.000000 6 8 0 0.000000 -1.515922 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3711388 1.6060397 1.3710646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.9017032474 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.8962375761 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.99D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000391 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454198675 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000013895 0.000005931 -0.000000470 2 7 0.000008694 0.000000227 -0.000000334 3 8 -0.000022986 -0.000006017 0.000000821 4 7 0.000023431 0.000004766 -0.000000853 5 7 0.000006778 0.000006157 -0.000000192 6 8 -0.000029812 -0.000011064 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029812 RMS 0.000011874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031168 RMS 0.000010566 Search for a local minimum. Step number 14 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.01D-08 DEPred=-4.86D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.08D-02 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.39204 R2 0.07864 0.84453 R3 0.00802 -0.01767 0.01099 R4 -0.02520 0.01582 -0.00452 0.01257 R5 0.01734 0.00430 -0.00556 -0.00624 0.01344 R6 -0.07737 -0.03964 -0.00174 -0.01323 0.01513 R7 -0.05417 -0.06451 -0.00344 -0.00603 0.01037 A1 -0.01019 0.00170 -0.01071 0.00694 0.00313 A2 0.00226 0.03397 -0.01067 0.01066 0.00233 A3 0.02140 -0.01420 0.00481 -0.00133 -0.00040 A4 0.04210 -0.01129 0.00567 -0.00685 0.00050 A5 -0.00116 0.00419 -0.00027 -0.00027 0.00038 A6 -0.00945 0.00810 -0.00054 0.00079 -0.00036 A7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 R6 R7 A1 A2 A3 R6 1.54992 R7 -0.04149 1.05682 A1 -0.00391 -0.00491 0.16843 A2 0.01338 0.01500 -0.08549 0.14865 A3 0.01165 0.00767 0.03708 0.03854 0.23180 A4 0.02935 0.01335 0.04455 0.04822 -0.01911 A5 -0.00003 -0.00001 0.00026 0.00050 0.00027 A6 -0.00647 -0.00317 -0.00022 0.00063 0.00038 A7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.22886 A5 0.00012 0.04142 A6 -0.00221 -0.00008 0.04191 A7 0.00000 0.00000 -0.00000 0.04096 A8 -0.00000 -0.00000 0.00000 -0.00000 0.04094 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 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 0.00000 0.00230 D4 0.00000 0.00000 -0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 0 0 1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00146 0.00230 0.01953 0.02693 Eigenvalues --- 0.08291 0.10352 0.17045 0.81944 1.03248 Eigenvalues --- 1.35189 1.58206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.28186842D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03921 -0.02494 -0.01427 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12033 -0.00001 -0.00000 -0.00000 -0.00001 2.12032 R2 2.24034 -0.00002 -0.00001 -0.00002 -0.00003 2.24031 R3 5.92567 0.00000 0.00011 0.00000 0.00011 5.92579 R4 6.14555 -0.00000 0.00001 -0.00002 -0.00002 6.14553 R5 5.94375 -0.00000 0.00003 0.00000 0.00004 5.94379 R6 2.11817 -0.00002 -0.00000 -0.00001 -0.00002 2.11815 R7 2.24672 -0.00003 -0.00001 -0.00003 -0.00003 2.24669 A1 1.74286 -0.00000 0.00003 -0.00002 0.00001 1.74287 A2 1.75520 -0.00000 0.00004 -0.00000 0.00003 1.75523 A3 1.84466 0.00000 -0.00001 0.00001 0.00000 1.84466 A4 1.83218 0.00000 -0.00002 -0.00001 -0.00002 1.83215 A5 3.14245 -0.00000 -0.00000 -0.00002 -0.00002 3.14243 A6 3.14088 0.00000 -0.00000 0.00003 0.00003 3.14090 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.240166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.122 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1855 -DE/DX = 0.0 ! ! R3 R(1,6) 3.1357 -DE/DX = 0.0 ! ! R4 R(2,5) 3.2521 -DE/DX = 0.0 ! ! R5 R(2,6) 3.1453 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1209 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1889 -DE/DX = 0.0 ! ! A1 A(3,1,6) 99.8588 -DE/DX = 0.0 ! ! A2 A(1,2,5) 100.5654 -DE/DX = 0.0 ! ! A3 A(2,5,4) 105.691 -DE/DX = 0.0 ! ! A4 A(1,6,5) 104.976 -DE/DX = 0.0 ! ! A5 L(2,1,3,6,-1) 180.0493 -DE/DX = 0.0 ! ! A6 L(4,5,6,2,-1) 179.9591 -DE/DX = 0.0 ! ! A7 L(2,1,3,6,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,6,5) -180.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D5 D(5,2,6,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006236 0.064309 0.000493 2 7 0 -1.097374 -0.134078 0.040946 3 8 0 1.172129 0.274929 -0.042232 4 7 0 -2.200829 -3.681827 0.043168 5 7 0 -1.120399 -3.385879 0.004726 6 8 0 0.025376 -3.071151 -0.036032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122029 0.000000 3 O 1.185535 2.307564 0.000000 4 N 4.348160 3.715392 5.200005 0.000000 5 N 3.629480 3.252084 4.319654 1.120889 0.000000 6 O 3.135732 3.145297 3.537137 2.309802 1.188913 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.036887 1.443416 0.000000 2 7 0 0.069755 1.628602 0.000000 3 8 0 -2.206331 1.248755 0.000000 4 7 0 2.303138 -1.340597 -0.000000 5 7 0 1.185515 -1.426088 -0.000000 6 8 0 -0.000000 -1.515922 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3711388 1.6060397 1.3710646 ********************************************************************** 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') (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") (A') (A') (A') (A") (A") (A') (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 -- -19.23501 -19.23356 -14.55249 -14.55157 -14.42254 Alpha occ. eigenvalues -- -14.41935 -1.25890 -1.25777 -1.10591 -1.10390 Alpha occ. eigenvalues -- -0.61888 -0.61529 -0.58188 -0.57729 -0.57492 Alpha occ. eigenvalues -- -0.57021 -0.49084 -0.48999 -0.35977 -0.35784 Alpha occ. eigenvalues -- -0.35533 -0.35354 Alpha virt. eigenvalues -- -0.03448 -0.03199 -0.03031 -0.02966 -0.00575 Alpha virt. eigenvalues -- 0.02601 0.06779 0.07682 0.09246 0.10727 Alpha virt. eigenvalues -- 0.11122 0.13476 0.13815 0.14530 0.14664 Alpha virt. eigenvalues -- 0.16206 0.17204 0.17349 0.20341 0.21688 Alpha virt. eigenvalues -- 0.22777 0.24524 0.25489 0.26582 0.28127 Alpha virt. eigenvalues -- 0.31138 0.32118 0.33263 0.34661 0.37788 Alpha virt. eigenvalues -- 0.58453 0.60015 0.67221 0.67739 0.69214 Alpha virt. eigenvalues -- 0.72291 0.75487 0.75941 0.76823 0.78543 Alpha virt. eigenvalues -- 0.78874 0.78896 0.79539 0.82207 0.82783 Alpha virt. eigenvalues -- 0.86440 0.89359 0.90799 1.00823 1.01276 Alpha virt. eigenvalues -- 1.03530 1.03658 1.03937 1.05678 1.06316 Alpha virt. eigenvalues -- 1.07776 1.08370 1.08629 1.09627 1.12565 Alpha virt. eigenvalues -- 1.12660 1.13312 1.15443 1.18206 1.20278 Alpha virt. eigenvalues -- 1.23792 1.57677 1.58126 1.58374 1.59135 Alpha virt. eigenvalues -- 1.63548 1.67023 1.68059 1.69056 1.69642 Alpha virt. eigenvalues -- 1.74442 1.95621 1.96407 2.31357 2.31628 Alpha virt. eigenvalues -- 2.31677 2.33958 2.55999 2.56784 2.69654 Alpha virt. eigenvalues -- 2.70306 3.64757 3.64959 3.66404 3.72309 Alpha virt. eigenvalues -- 3.95741 3.96026 3.96156 3.98594 4.32691 Alpha virt. eigenvalues -- 4.34966 4.42043 4.44329 4.53307 4.53518 Alpha virt. eigenvalues -- 4.53634 4.53910 4.54086 4.54298 4.55840 Alpha virt. eigenvalues -- 4.58701 4.68844 4.70499 4.71943 4.72572 Alpha virt. eigenvalues -- 4.72731 4.76442 5.00902 5.01408 5.01498 Alpha virt. eigenvalues -- 5.06446 5.16768 5.17193 5.17506 5.19876 Alpha virt. eigenvalues -- 5.91796 5.93079 6.10900 6.12004 6.65482 Alpha virt. eigenvalues -- 6.65674 6.66213 6.66802 6.92398 6.92503 Alpha virt. eigenvalues -- 6.92779 6.93761 7.22478 7.23040 35.23737 Alpha virt. eigenvalues -- 35.24355 36.04587 36.04931 49.96693 49.97969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.691023 0.700674 0.338235 -0.016245 0.035483 0.007391 2 N 0.700674 6.465143 -0.104063 0.010708 -0.018357 -0.015895 3 O 0.338235 -0.104063 7.972521 -0.000514 -0.002058 0.002222 4 N -0.016245 0.010708 -0.000514 6.576230 0.648510 -0.117625 5 N 0.035483 -0.018357 -0.002058 0.648510 5.715917 0.308203 6 O 0.007391 -0.015895 0.002222 -0.117625 0.308203 8.025830 Mulliken charges: 1 1 N 0.243439 2 N -0.038210 3 O -0.206342 4 N -0.101063 5 N 0.312302 6 O -0.210127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.243439 2 N -0.038210 3 O -0.206342 4 N -0.101063 5 N 0.312302 6 O -0.210127 Electronic spatial extent (au): = 732.1289 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1970 Y= -0.0076 Z= -0.0000 Tot= 0.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8789 YY= -30.8991 ZZ= -30.7359 XY= -1.1834 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7076 YY= 2.2722 ZZ= 2.4354 XY= -1.1834 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5977 YYY= -1.1712 ZZZ= -0.0000 XYY= -2.5645 XXY= -0.6139 XXZ= -0.0000 XZZ= -1.9809 YZZ= -0.2621 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.0557 YYYY= -409.6093 ZZZZ= -25.2746 XXXY= 167.5840 XXXZ= 0.0000 YYYX= 129.8034 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -150.2225 XXZZ= -76.5886 YYZZ= -72.2358 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 45.1269 N-N= 1.908962375761D+02 E-N=-1.248903433424D+03 KE= 3.683050551218D+02 Symmetry A' KE= 3.517790251761D+02 Symmetry A" KE= 1.652602994567D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\N4O2\ESSELMAN\26-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\O2N4 nitrous oxide dimer 2\\0,1\N,0.0062358161,0.0643094872,0.0004925692\N, -1.0973742794,-0.1340778969,0.0409459649\O,1.1721288402,0.2749293262,- 0.0422320119\N,-2.2008287193,-3.6818269482,0.043168334\N,-1.1203992036 ,-3.3858788707,0.0047256141\O,0.0253759361,-3.0711513176,-0.0360321205 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-369.4541987\RMSD=3.029e-09\R MSF=1.187e-05\Dipole=-0.0719401,-0.0289304,0.0024544\Quadrupole=-3.462 2353,1.6586514,1.8035839,-0.9649649,0.1930852,0.0356163\PG=CS [SG(N4O2 )]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 11 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 04:27:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" -------------------------- O2N4 nitrous oxide dimer 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0062358161,0.0643094872,0.0004925692 N,0,-1.0973742794,-0.1340778969,0.0409459649 O,0,1.1721288402,0.2749293262,-0.0422320119 N,0,-2.2008287193,-3.6818269482,0.043168334 N,0,-1.1203992036,-3.3858788707,0.0047256141 O,0,0.0253759361,-3.0711513176,-0.0360321205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.122 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1855 calculate D2E/DX2 analytically ! ! R3 R(1,6) 3.1357 calculate D2E/DX2 analytically ! ! R4 R(2,5) 3.2521 calculate D2E/DX2 analytically ! ! R5 R(2,6) 3.1453 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1209 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1889 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 99.8588 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 100.5654 calculate D2E/DX2 analytically ! ! A3 A(2,5,4) 105.691 calculate D2E/DX2 analytically ! ! A4 A(1,6,5) 104.976 calculate D2E/DX2 analytically ! ! A5 L(2,1,3,6,-1) 180.0493 calculate D2E/DX2 analytically ! ! A6 L(4,5,6,2,-1) 179.9591 calculate D2E/DX2 analytically ! ! A7 L(2,1,3,6,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(4,5,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,6,3) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,2,6,4) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006236 0.064309 0.000493 2 7 0 -1.097374 -0.134078 0.040946 3 8 0 1.172129 0.274929 -0.042232 4 7 0 -2.200829 -3.681827 0.043168 5 7 0 -1.120399 -3.385879 0.004726 6 8 0 0.025376 -3.071151 -0.036032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.122029 0.000000 3 O 1.185535 2.307564 0.000000 4 N 4.348160 3.715392 5.200005 0.000000 5 N 3.629480 3.252084 4.319654 1.120889 0.000000 6 O 3.135732 3.145297 3.537137 2.309802 1.188913 6 6 O 0.000000 Stoichiometry N4O2 Framework group CS[SG(N4O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.036887 1.443416 0.000000 2 7 0 0.069755 1.628602 0.000000 3 8 0 -2.206331 1.248755 0.000000 4 7 0 2.303138 -1.340597 -0.000000 5 7 0 1.185515 -1.426088 -0.000000 6 8 0 -0.000000 -1.515922 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3711388 1.6060397 1.3710646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 126 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.9017032474 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 190.8962375761 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 2.99D-05 NBF= 114 48 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 114 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395373/Gau-3681229.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=132058383. Requested convergence on RMS density matrix=1.00D-08 within 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) = -369.454198675 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 162 NOA= 22 NOB= 22 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.66820579D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 symmetry-blocked form, NReq=132061414. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.47D-14 4.76D-09 XBig12= 1.00D+02 4.78D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.47D-14 4.76D-09 XBig12= 8.60D+01 2.02D+00. 18 vectors produced by pass 2 Test12= 1.47D-14 4.76D-09 XBig12= 4.62D-01 1.09D-01. 18 vectors produced by pass 3 Test12= 1.47D-14 4.76D-09 XBig12= 2.46D-03 7.78D-03. 18 vectors produced by pass 4 Test12= 1.47D-14 4.76D-09 XBig12= 2.14D-05 6.26D-04. 17 vectors produced by pass 5 Test12= 1.47D-14 4.76D-09 XBig12= 1.34D-07 5.18D-05. 12 vectors produced by pass 6 Test12= 1.47D-14 4.76D-09 XBig12= 2.21D-10 2.15D-06. 3 vectors produced by pass 7 Test12= 1.47D-14 4.76D-09 XBig12= 4.12D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 21 vectors. Isotropic polarizability for W= 0.000000 35.70 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') (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") (A') (A') (A') (A") (A") (A') (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 -- -19.23501 -19.23356 -14.55249 -14.55157 -14.42254 Alpha occ. eigenvalues -- -14.41935 -1.25890 -1.25777 -1.10591 -1.10390 Alpha occ. eigenvalues -- -0.61888 -0.61529 -0.58188 -0.57729 -0.57492 Alpha occ. eigenvalues -- -0.57021 -0.49084 -0.48999 -0.35977 -0.35784 Alpha occ. eigenvalues -- -0.35533 -0.35354 Alpha virt. eigenvalues -- -0.03448 -0.03199 -0.03031 -0.02966 -0.00575 Alpha virt. eigenvalues -- 0.02601 0.06779 0.07682 0.09246 0.10727 Alpha virt. eigenvalues -- 0.11122 0.13476 0.13815 0.14530 0.14664 Alpha virt. eigenvalues -- 0.16206 0.17204 0.17349 0.20341 0.21688 Alpha virt. eigenvalues -- 0.22777 0.24524 0.25489 0.26582 0.28127 Alpha virt. eigenvalues -- 0.31138 0.32118 0.33263 0.34661 0.37788 Alpha virt. eigenvalues -- 0.58453 0.60015 0.67221 0.67739 0.69214 Alpha virt. eigenvalues -- 0.72291 0.75487 0.75941 0.76823 0.78543 Alpha virt. eigenvalues -- 0.78874 0.78896 0.79539 0.82207 0.82783 Alpha virt. eigenvalues -- 0.86440 0.89359 0.90799 1.00823 1.01276 Alpha virt. eigenvalues -- 1.03530 1.03658 1.03937 1.05678 1.06316 Alpha virt. eigenvalues -- 1.07776 1.08370 1.08629 1.09627 1.12565 Alpha virt. eigenvalues -- 1.12660 1.13312 1.15443 1.18206 1.20278 Alpha virt. eigenvalues -- 1.23792 1.57677 1.58126 1.58374 1.59135 Alpha virt. eigenvalues -- 1.63548 1.67023 1.68059 1.69056 1.69642 Alpha virt. eigenvalues -- 1.74442 1.95621 1.96407 2.31357 2.31628 Alpha virt. eigenvalues -- 2.31677 2.33958 2.55999 2.56784 2.69654 Alpha virt. eigenvalues -- 2.70306 3.64757 3.64959 3.66404 3.72309 Alpha virt. eigenvalues -- 3.95741 3.96026 3.96156 3.98594 4.32691 Alpha virt. eigenvalues -- 4.34966 4.42043 4.44329 4.53307 4.53518 Alpha virt. eigenvalues -- 4.53634 4.53910 4.54086 4.54298 4.55840 Alpha virt. eigenvalues -- 4.58701 4.68844 4.70499 4.71943 4.72572 Alpha virt. eigenvalues -- 4.72731 4.76442 5.00902 5.01408 5.01498 Alpha virt. eigenvalues -- 5.06446 5.16768 5.17193 5.17506 5.19876 Alpha virt. eigenvalues -- 5.91796 5.93079 6.10900 6.12004 6.65482 Alpha virt. eigenvalues -- 6.65674 6.66213 6.66802 6.92398 6.92503 Alpha virt. eigenvalues -- 6.92779 6.93761 7.22478 7.23040 35.23737 Alpha virt. eigenvalues -- 35.24355 36.04587 36.04931 49.96693 49.97969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.691023 0.700674 0.338235 -0.016245 0.035483 0.007391 2 N 0.700674 6.465143 -0.104063 0.010708 -0.018357 -0.015895 3 O 0.338235 -0.104063 7.972520 -0.000514 -0.002058 0.002222 4 N -0.016245 0.010708 -0.000514 6.576230 0.648510 -0.117625 5 N 0.035483 -0.018357 -0.002058 0.648510 5.715917 0.308203 6 O 0.007391 -0.015895 0.002222 -0.117625 0.308203 8.025830 Mulliken charges: 1 1 N 0.243439 2 N -0.038210 3 O -0.206342 4 N -0.101063 5 N 0.312302 6 O -0.210126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.243439 2 N -0.038210 3 O -0.206342 4 N -0.101063 5 N 0.312302 6 O -0.210126 APT charges: 1 1 N 0.842799 2 N -0.337713 3 O -0.505441 4 N -0.287922 5 N 0.823751 6 O -0.535474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.842799 2 N -0.337713 3 O -0.505441 4 N -0.287922 5 N 0.823751 6 O -0.535474 Electronic spatial extent (au): = 732.1289 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1970 Y= -0.0076 Z= 0.0000 Tot= 0.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8789 YY= -30.8991 ZZ= -30.7359 XY= -1.1834 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7076 YY= 2.2722 ZZ= 2.4354 XY= -1.1834 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5977 YYY= -1.1712 ZZZ= -0.0000 XYY= -2.5645 XXY= -0.6139 XXZ= -0.0000 XZZ= -1.9809 YZZ= -0.2621 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.0557 YYYY= -409.6093 ZZZZ= -25.2746 XXXY= 167.5840 XXXZ= 0.0000 YYYX= 129.8034 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -150.2225 XXZZ= -76.5886 YYZZ= -72.2358 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 45.1269 N-N= 1.908962375761D+02 E-N=-1.248903434912D+03 KE= 3.683050556942D+02 Symmetry A' KE= 3.517790256793D+02 Symmetry A" KE= 1.652603001487D+01 Exact polarizability: 61.400 2.636 23.899 0.000 0.000 21.787 Approx polarizability: 143.375 13.547 31.784 0.000 0.000 29.745 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9135 -0.0011 -0.0010 -0.0009 1.6323 4.0905 Low frequencies --- 21.5326 25.6491 38.8714 Diagonal vibrational polarizability: 5.9167752 4.3589834 0.7929586 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 -- 21.5279 25.6489 38.8708 Red. masses -- 14.9703 15.1743 14.4788 Frc consts -- 0.0041 0.0059 0.0129 IR Inten -- 0.0021 0.0783 0.0198 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.02 -0.07 0.02 -0.00 0.28 -0.21 -0.00 2 7 0.00 -0.00 0.49 0.01 -0.51 -0.00 0.27 -0.15 -0.00 3 8 -0.00 0.00 -0.48 -0.17 0.58 0.00 0.29 -0.28 0.00 4 7 0.00 0.00 -0.52 0.05 0.37 0.00 -0.31 0.56 0.00 5 7 0.00 -0.00 -0.02 0.08 -0.03 0.00 -0.28 0.23 0.00 6 8 0.00 -0.00 0.50 0.11 -0.46 -0.00 -0.25 -0.10 -0.00 4 5 6 A' A' A" Frequencies -- 96.1352 608.2290 608.9814 Red. masses -- 14.8435 14.2570 14.2532 Frc consts -- 0.0808 3.1075 3.1144 IR Inten -- 0.0338 4.2827 3.2770 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.28 -0.00 0.02 -0.12 0.00 0.00 -0.00 -0.11 2 7 0.05 -0.64 -0.00 -0.01 0.06 -0.00 -0.00 0.00 0.06 3 8 -0.07 0.09 0.00 -0.00 0.05 -0.00 -0.00 0.00 0.05 4 7 0.04 -0.15 0.00 0.03 -0.42 0.00 0.00 -0.00 -0.42 5 7 0.01 0.24 0.00 -0.06 0.82 -0.00 -0.00 0.00 0.82 6 8 -0.02 0.64 -0.00 0.02 -0.35 0.00 0.00 -0.00 -0.35 7 8 9 A' A" A' Frequencies -- 611.9039 612.5335 1310.3049 Red. masses -- 14.2531 14.2522 15.1193 Frc consts -- 3.1443 3.1506 15.2942 IR Inten -- 8.0712 6.0193 65.7384 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.81 -0.00 -0.00 0.00 0.82 0.01 0.00 -0.00 2 7 0.07 -0.42 0.00 0.00 -0.00 -0.42 0.04 0.01 0.00 3 8 0.06 -0.35 0.00 0.00 -0.00 -0.35 -0.05 -0.01 -0.00 4 7 0.00 -0.06 0.00 0.00 -0.00 -0.06 -0.62 -0.05 -0.00 5 7 -0.01 0.12 -0.00 -0.00 0.00 0.11 -0.24 -0.02 0.00 6 8 0.00 -0.05 0.00 0.00 -0.00 -0.05 0.75 0.06 -0.00 10 11 12 A' A' A' Frequencies -- 1320.5609 2319.8069 2321.1674 Red. masses -- 15.1128 14.0823 14.0809 Frc consts -- 15.5278 44.6506 44.6984 IR Inten -- 66.0006 50.8852 685.6379 Atom AN X Y Z X Y Z X Y Z 1 7 -0.22 -0.04 0.00 0.67 0.11 0.00 0.41 0.07 -0.00 2 7 -0.62 -0.10 0.00 -0.48 -0.08 0.00 -0.29 -0.05 -0.00 3 8 0.73 0.12 -0.00 -0.17 -0.03 -0.00 -0.10 -0.02 0.00 4 7 -0.04 -0.00 -0.00 0.29 0.02 -0.00 -0.49 -0.04 0.00 5 7 -0.01 -0.00 0.00 -0.41 -0.03 0.00 0.68 0.05 -0.00 6 8 0.05 0.00 -0.00 0.10 0.01 -0.00 -0.17 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 88.00213 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 192.585046 1123.721416 1316.306462 X 0.714236 0.699904 0.000000 Y -0.699904 0.714236 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44974 0.07708 0.06580 Rotational constants (GHZ): 9.37114 1.60604 1.37106 Zero-point vibrational energy 59189.3 (Joules/Mol) 14.14657 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.97 36.90 55.93 138.32 875.11 (Kelvin) 876.19 880.39 881.30 1885.24 1899.99 3337.68 3339.64 Zero-point correction= 0.022544 (Hartree/Particle) Thermal correction to Energy= 0.029399 Thermal correction to Enthalpy= 0.030343 Thermal correction to Gibbs Free Energy= -0.012295 Sum of electronic and zero-point Energies= -369.431655 Sum of electronic and thermal Energies= -369.424800 Sum of electronic and thermal Enthalpies= -369.423856 Sum of electronic and thermal Free Energies= -369.466494 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.448 18.192 89.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.337 Rotational 0.889 2.981 27.146 Vibrational 16.670 12.231 23.256 Vibration 1 0.593 1.985 6.488 Vibration 2 0.593 1.985 6.140 Vibration 3 0.594 1.981 5.316 Vibration 4 0.603 1.952 3.531 Vibration 5 0.967 1.014 0.436 Vibration 6 0.968 1.013 0.434 Vibration 7 0.971 1.007 0.430 Vibration 8 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.452161D+06 5.655293 13.021793 Total V=0 0.105877D+17 16.024802 36.898471 Vib (Bot) 0.729348D-07 -7.137065 -16.433700 Vib (Bot) 1 0.962153D+01 0.983244 2.264004 Vib (Bot) 2 0.807412D+01 0.907095 2.088663 Vib (Bot) 3 0.532331D+01 0.726182 1.672095 Vib (Bot) 4 0.213634D+01 0.329671 0.759096 Vib (Bot) 5 0.243419D+00 -0.613646 -1.412972 Vib (Bot) 6 0.242928D+00 -0.614523 -1.414991 Vib (Bot) 7 0.241032D+00 -0.617925 -1.422825 Vib (Bot) 8 0.240626D+00 -0.618657 -1.424511 Vib (V=0) 0.170783D+04 3.232444 7.442978 Vib (V=0) 1 0.101345D+02 1.005803 2.315947 Vib (V=0) 2 0.858958D+01 0.933972 2.150550 Vib (V=0) 3 0.584674D+01 0.766914 1.765884 Vib (V=0) 4 0.269408D+01 0.430410 0.991055 Vib (V=0) 5 0.105610D+01 0.023707 0.054588 Vib (V=0) 6 0.105589D+01 0.023619 0.054384 Vib (V=0) 7 0.105506D+01 0.023279 0.053602 Vib (V=0) 8 0.105489D+01 0.023206 0.053435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324484D+08 7.511194 17.295162 Rotational 0.191058D+06 5.281165 12.160331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013997 0.000005947 -0.000000474 2 7 0.000008581 0.000000208 -0.000000330 3 8 -0.000022975 -0.000006013 0.000000821 4 7 0.000023351 0.000004745 -0.000000850 5 7 0.000006885 0.000006190 -0.000000196 6 8 -0.000029839 -0.000011077 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029839 RMS 0.000011875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031192 RMS 0.000010554 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.17306 R2 0.08223 0.77349 R3 0.02649 0.00078 0.00688 R4 -0.06256 -0.00560 -0.00407 0.00864 R5 0.03739 0.00345 -0.00177 -0.00379 0.00730 R6 0.00241 -0.00317 -0.00515 0.00280 0.00129 R7 0.05861 0.00368 -0.03991 0.02992 0.01109 A1 0.04695 0.00231 -0.00800 -0.00052 0.00861 A2 -0.08757 -0.00706 -0.00460 0.00957 -0.00524 A3 -0.01850 -0.00139 0.00070 -0.00733 0.00689 A4 0.14655 0.00942 0.00828 -0.00860 -0.00007 A5 -0.05225 -0.00376 -0.01432 0.00510 0.00956 A6 0.02172 0.00232 0.00334 -0.01393 0.01125 A7 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A8 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 R6 R7 A1 A2 A3 R6 1.25517 R7 0.08109 0.70704 A1 -0.00090 -0.00758 0.03372 A2 0.01032 0.08912 -0.01292 0.02200 A3 0.00228 0.01729 -0.00371 0.00190 0.03233 A4 -0.00890 -0.06874 0.00500 -0.01918 -0.01194 A5 0.00181 0.01042 0.03724 -0.00551 0.00095 A6 -0.00185 -0.02109 0.00069 -0.00833 0.03772 A7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 -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 A4 A5 A6 A7 A8 A4 0.02953 A5 -0.01190 0.05295 A6 -0.00538 0.00264 0.04947 A7 -0.00000 0.00000 0.00000 0.04638 A8 0.00000 -0.00000 -0.00000 -0.01569 0.04510 D1 0.00000 -0.00000 -0.00000 -0.02497 -0.00503 D2 0.00000 -0.00000 -0.00000 0.00508 0.02500 D3 0.00000 -0.00000 -0.00000 0.02077 -0.02011 D4 -0.00000 0.00000 0.00000 0.02390 -0.00809 D5 0.00000 -0.00000 -0.00000 -0.00737 0.02117 D1 D2 D3 D4 D5 D1 0.01814 D2 -0.01166 0.01862 D3 -0.00662 -0.00638 0.01373 D4 -0.01286 0.00262 0.01070 0.01231 D5 -0.00236 0.01174 -0.00944 -0.00380 0.00994 ITU= 0 Eigenvalues --- 0.00039 0.00055 0.00113 0.00314 0.06730 Eigenvalues --- 0.08460 0.09225 0.09654 0.71693 0.75821 Eigenvalues --- 1.22617 1.26860 Angle between quadratic step and forces= 83.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017900 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.05D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12033 -0.00001 0.00000 -0.00000 -0.00000 2.12032 R2 2.24034 -0.00002 0.00000 -0.00003 -0.00003 2.24030 R3 5.92567 0.00000 0.00000 0.00021 0.00021 5.92588 R4 6.14555 -0.00000 0.00000 -0.00044 -0.00044 6.14511 R5 5.94375 -0.00000 0.00000 0.00015 0.00015 5.94390 R6 2.11817 -0.00002 0.00000 -0.00002 -0.00002 2.11816 R7 2.24672 -0.00003 0.00000 -0.00004 -0.00004 2.24668 A1 1.74286 -0.00000 0.00000 0.00000 0.00000 1.74287 A2 1.75520 -0.00000 0.00000 0.00005 0.00005 1.75524 A3 1.84466 0.00000 0.00000 -0.00023 -0.00023 1.84443 A4 1.83218 0.00000 0.00000 -0.00027 -0.00027 1.83190 A5 3.14245 -0.00000 0.00000 -0.00002 -0.00002 3.14243 A6 3.14088 0.00000 0.00000 0.00002 0.00002 3.14090 A7 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.577863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.122 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1855 -DE/DX = 0.0 ! ! R3 R(1,6) 3.1357 -DE/DX = 0.0 ! ! R4 R(2,5) 3.2521 -DE/DX = 0.0 ! ! R5 R(2,6) 3.1453 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1209 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1889 -DE/DX = 0.0 ! ! A1 A(3,1,6) 99.8588 -DE/DX = 0.0 ! ! A2 A(1,2,5) 100.5654 -DE/DX = 0.0 ! ! A3 A(2,5,4) 105.691 -DE/DX = 0.0 ! ! A4 A(1,6,5) 104.976 -DE/DX = 0.0 ! ! A5 L(2,1,3,6,-1) 180.0493 -DE/DX = 0.0 ! ! A6 L(4,5,6,2,-1) 179.9591 -DE/DX = 0.0 ! ! A7 L(2,1,3,6,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,6,5) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D5 D(5,2,6,4) 0.0 -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 0.775768D-01 0.197181D+00 0.657724D+00 x -0.719387D-01 -0.182850D+00 -0.609922D+00 y -0.289301D-01 -0.735331D-01 -0.245280D+00 z 0.245437D-02 0.623838D-02 0.208090D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.356954D+02 0.528952D+01 0.588538D+01 aniso 0.388689D+02 0.575978D+01 0.640862D+01 xx 0.587701D+02 0.870883D+01 0.968988D+01 yx 0.984987D+01 0.145960D+01 0.162402D+01 yy 0.264817D+02 0.392418D+01 0.436624D+01 zx -0.131909D+01 -0.195469D+00 -0.217488D+00 zy -0.327683D+00 -0.485576D-01 -0.540276D-01 zz 0.218345D+02 0.323554D+01 0.360002D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.03791313 0.10154164 -0.05621839 7 -0.18847493 0.50478693 2.01995931 8 0.12050996 -0.32275833 -2.25029611 7 1.71571337 -4.59514526 6.45394592 7 1.80070649 -4.82277984 4.34975664 8 1.89030011 -5.06273584 2.11768387 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.775768D-01 0.197181D+00 0.657724D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.775768D-01 0.197181D+00 0.657724D+00 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 0.356954D+02 0.528952D+01 0.588538D+01 aniso 0.388689D+02 0.575978D+01 0.640862D+01 xx 0.220773D+02 0.327152D+01 0.364006D+01 yx -0.777128D+00 -0.115158D+00 -0.128131D+00 yy 0.238685D+02 0.353695D+01 0.393539D+01 zx -0.142535D+01 -0.211215D+00 -0.235009D+00 zy 0.381748D+01 0.565692D+00 0.629417D+00 zz 0.611405D+02 0.906008D+01 0.100807D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\N4O2\ESSELMAN\26-Jul-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\O2N4 nitrous oxide dimer 2\\0,1\N,0.0062358161,0.0643094872 ,0.0004925692\N,-1.0973742794,-0.1340778969,0.0409459649\O,1.172128840 2,0.2749293262,-0.0422320119\N,-2.2008287193,-3.6818269482,0.043168334 \N,-1.1203992036,-3.3858788707,0.0047256141\O,0.0253759361,-3.07115131 76,-0.0360321205\\Version=ES64L-G16RevC.01\State=1-A'\HF=-369.4541987\ RMSD=1.641e-09\RMSF=1.188e-05\ZeroPoint=0.022544\Thermal=0.0293985\ETo t=-369.4248001\HTot=-369.423856\GTot=-369.4664937\Dipole=-0.0719387,-0 .0289301,0.0024544\DipoleDeriv=1.9878498,0.3846401,-0.0642065,0.348240 3,0.3225414,-0.0122596,-0.0646219,-0.0136685,0.2180058,-0.7463097,-0.1 458163,0.023095,-0.1241357,-0.1593301,0.0042038,0.0233425,0.005043,-0. 1075004,-1.247747,-0.2430088,0.0412331,-0.2240885,-0.1562361,0.0081557 ,0.041449,0.008888,-0.11234,-0.6210112,-0.1702832,0.018346,-0.1590713, -0.1452744,0.0056043,0.018474,0.0060383,-0.0974795,1.8614965,0.5334394 ,-0.0577845,0.484664,0.3963609,-0.0166484,-0.0583411,-0.0185364,0.2133 946,-1.2342783,-0.3589711,0.0393168,-0.3256089,-0.2580617,0.0109442,0. 0396976,0.0122356,-0.1140806\Polar=58.7701257,9.8498681,26.4817002,-1. 319089,-0.3276827,21.8344921\Quadrupole=-3.4622358,1.658653,1.8035827, -0.964965,0.1930852,0.0356163\PG=CS [SG(N4O2)]\NImag=0\\1.79714005,0.3 0000428,0.18972991,-0.06090688,-0.01098940,0.13738346,-1.12593851,-0.1 9050984,0.03871822,1.20628917,-0.19182033,-0.10284862,0.00704397,0.211 78238,0.07577598,0.03870327,0.00699325,-0.07089770,-0.04289013,-0.0077 4098,0.03734828,-0.66881828,-0.10951479,0.02209723,-0.08127899,-0.0209 0570,0.00421134,0.74935576,-0.10765812,-0.08516499,0.00394435,-0.02092 494,0.02930319,0.00075993,0.12892294,0.05528724,0.02211842,0.00401622, -0.06645516,0.00421113,0.00075919,0.03353102,-0.02629723,-0.00472392,0 .03291661,-0.00316163,0.00053658,0.00012721,0.00001948,0.00034247,0.00 000407,0.00318610,0.00020708,-0.00012096,1.16857823,-0.00071055,0.0003 7736,0.00003219,0.00014623,0.00024002,-0.00000319,0.00044629,-0.000144 69,-0.00001892,0.31069713,0.12021685,0.00011298,-0.00001608,-0.0000379 5,0.00000183,-0.00001079,0.00002337,-0.00011823,-0.00000967,0.00000439 ,-0.04031932,-0.01105726,0.03675241,0.00158640,-0.00171130,-0.00007292 ,0.00185335,0.00115294,-0.00006760,-0.00442297,-0.00067170,0.00016560, -1.09284434,-0.28071078,0.03644072,1.72346162,-0.00319536,-0.00135362, 0.00010587,0.00127945,-0.00010672,-0.00004808,0.00117501,0.00000197,-0 .00004607,-0.28186907,-0.14520807,0.01003636,0.43841101,0.25451514,-0. 00008986,0.00004843,0.00021105,-0.00006616,-0.00004318,-0.00023101,0.0 0018667,0.00002541,0.00004634,0.03642750,0.00999153,-0.06992522,-0.056 53462,-0.01558990,0.13563223,-0.00080803,0.00119508,0.00003715,-0.0009 4450,-0.00055176,0.00003905,0.00197839,0.00012474,-0.00007695,-0.07577 784,-0.02986832,0.00388203,-0.62963405,-0.15580105,0.02007646,0.705186 04,0.00338007,-0.00074004,-0.00013699,-0.00177327,-0.00236386,0.000039 07,-0.00012374,0.00071729,0.00001350,-0.02991419,0.02451853,0.00105743 ,-0.15647016,-0.10784870,0.00556771,0.18490130,0.08571679,0.00006208,- 0.00005241,-0.00020370,0.00002511,-0.00000821,0.00022604,-0.00007978,0 .00000389,-0.00004321,0.00388151,0.00105565,0.03318300,0.02006883,0.00 554181,-0.06573339,-0.02395775,-0.00654073,0.03257126\\-0.00001400,-0. 00000595,0.00000047,-0.00000858,-0.00000021,0.00000033,0.00002297,0.00 000601,-0.00000082,-0.00002335,-0.00000474,0.00000085,-0.00000689,-0.0 0000619,0.00000020,0.00002984,0.00001108,-0.00000103\\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 3 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 04:27:29 2026.