Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83516/Gau-21232.inp" -scrdir="/home/scan-user-1/run/83516/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21234. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770483.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- S7NH Optimisation Hout ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.0007 -2.3513 0.3783 S -1.706 -1.5231 -0.5147 S -2.2531 0.1884 0.5911 S -1.5139 1.9131 -0.3639 S 1.5152 1.9121 -0.3639 S 2.2533 0.187 0.5911 S 1.705 -1.5242 -0.5147 N 0.0007 2.3471 0.2762 H -0.0872 3.4347 -0.0344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0956 estimate D2E/DX2 ! ! R2 R(1,7) 2.0955 estimate D2E/DX2 ! ! R3 R(2,3) 2.1098 estimate D2E/DX2 ! ! R4 R(3,4) 2.1055 estimate D2E/DX2 ! ! R5 R(4,8) 1.7006 estimate D2E/DX2 ! ! R6 R(5,6) 2.1054 estimate D2E/DX2 ! ! R7 R(5,8) 1.7008 estimate D2E/DX2 ! ! R8 R(6,7) 2.1099 estimate D2E/DX2 ! ! R9 R(8,9) 1.1345 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.9537 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.9551 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.6169 estimate D2E/DX2 ! ! A4 A(3,4,8) 110.5489 estimate D2E/DX2 ! ! A5 A(6,5,8) 110.5501 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.6152 estimate D2E/DX2 ! ! A7 A(1,7,6) 107.9573 estimate D2E/DX2 ! ! A8 A(4,8,5) 125.8837 estimate D2E/DX2 ! ! A9 A(4,8,9) 94.1633 estimate D2E/DX2 ! ! A10 A(5,8,9) 102.1896 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -90.8991 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 90.9005 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 98.2015 estimate D2E/DX2 ! ! D4 D(2,3,4,8) -93.608 estimate D2E/DX2 ! ! D5 D(3,4,8,5) 95.1492 estimate D2E/DX2 ! ! D6 D(3,4,8,9) -156.5527 estimate D2E/DX2 ! ! D7 D(8,5,6,7) 93.6035 estimate D2E/DX2 ! ! D8 D(6,5,8,4) -95.1501 estimate D2E/DX2 ! ! D9 D(6,5,8,9) 160.4936 estimate D2E/DX2 ! ! D10 D(5,6,7,1) -98.2027 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000700 -2.351300 0.378300 2 16 0 -1.706000 -1.523100 -0.514700 3 16 0 -2.253100 0.188400 0.591100 4 16 0 -1.513900 1.913100 -0.363900 5 16 0 1.515200 1.912100 -0.363900 6 16 0 2.253300 0.187000 0.591100 7 16 0 1.705000 -1.524200 -0.514700 8 7 0 0.000700 2.347100 0.276200 9 1 0 -0.087200 3.434700 -0.034400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095570 0.000000 3 S 3.401274 2.109821 0.000000 4 S 4.585384 3.444868 2.105477 0.000000 5 S 4.585345 4.711631 4.252441 3.029100 0.000000 6 S 3.401289 4.452336 4.506400 4.252440 2.105418 7 S 2.095461 3.411000 4.452230 4.711591 3.444840 8 N 4.699509 4.303115 3.136680 1.700617 1.700783 9 H 5.801345 5.237460 3.952320 2.111708 2.234853 6 7 8 9 6 S 0.000000 7 S 2.109889 0.000000 8 N 3.136782 4.303153 0.000000 9 H 4.051758 5.294654 1.134492 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.343122 -0.292689 0.362127 2 16 0 1.300001 -1.880933 -0.521496 3 16 0 -0.453650 -2.213227 0.603508 4 16 0 -2.083985 -1.264618 -0.332001 5 16 0 -1.707521 1.740997 -0.331996 6 16 0 0.106331 2.258245 0.603516 7 16 0 1.723903 1.503625 -0.521491 8 7 0 -2.319715 0.291197 0.312955 9 1 0 -3.413225 0.339215 0.014625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7181320 0.7111724 0.3864392 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1067.9783765254 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.64559655 A.U. after 17 cycles NFock= 17 Conv=0.35D-09 -V/T= 2.0032 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.94802 -88.94697 -88.94075 -88.94060 -88.93914 Alpha occ. eigenvalues -- -88.93904 -88.93864 -14.41925 -8.00719 -8.00637 Alpha occ. eigenvalues -- -8.00243 -8.00210 -8.00113 -8.00061 -8.00049 Alpha occ. eigenvalues -- -5.97297 -5.97221 -5.96902 -5.96812 -5.96749 Alpha occ. eigenvalues -- -5.96708 -5.96613 -5.96562 -5.96545 -5.96377 Alpha occ. eigenvalues -- -5.96356 -5.96247 -5.96197 -5.96191 -5.96048 Alpha occ. eigenvalues -- -5.95966 -5.95631 -5.95602 -5.95505 -5.95452 Alpha occ. eigenvalues -- -5.95444 -0.96932 -0.86262 -0.84395 -0.78048 Alpha occ. eigenvalues -- -0.77242 -0.66631 -0.66034 -0.57799 -0.50406 Alpha occ. eigenvalues -- -0.49132 -0.44958 -0.44798 -0.40134 -0.38597 Alpha occ. eigenvalues -- -0.38452 -0.37632 -0.36370 -0.31308 -0.29006 Alpha occ. eigenvalues -- -0.28522 -0.27841 -0.27687 -0.27662 -0.23983 Alpha virt. eigenvalues -- -0.09865 -0.08987 -0.06949 -0.04673 -0.04192 Alpha virt. eigenvalues -- -0.04141 -0.02981 0.03424 0.04684 0.20553 Alpha virt. eigenvalues -- 0.25528 0.26116 0.27128 0.27938 0.28222 Alpha virt. eigenvalues -- 0.28430 0.30300 0.30975 0.31488 0.31666 Alpha virt. eigenvalues -- 0.32628 0.33253 0.34767 0.35431 0.37774 Alpha virt. eigenvalues -- 0.37837 0.39318 0.39533 0.40296 0.40593 Alpha virt. eigenvalues -- 0.42969 0.43892 0.45183 0.47338 0.48151 Alpha virt. eigenvalues -- 0.50304 0.52414 0.57048 0.60135 0.61815 Alpha virt. eigenvalues -- 0.62204 0.62783 0.64185 0.64844 0.64978 Alpha virt. eigenvalues -- 0.68933 0.69420 0.70996 0.71523 0.72749 Alpha virt. eigenvalues -- 0.72796 0.73302 0.74342 0.76657 0.77222 Alpha virt. eigenvalues -- 0.77406 0.79059 0.80201 0.81293 0.85283 Alpha virt. eigenvalues -- 0.88351 0.88759 0.90759 0.90871 0.92290 Alpha virt. eigenvalues -- 0.92634 0.94187 0.98242 1.05117 1.07234 Alpha virt. eigenvalues -- 1.10979 1.14583 1.14946 1.17751 1.18393 Alpha virt. eigenvalues -- 1.20004 1.36970 1.58941 1.65381 1.95787 Alpha virt. eigenvalues -- 2.18840 2.23893 2.39511 2.49184 3.10051 Alpha virt. eigenvalues -- 3.68112 3.72989 3.77053 3.86905 3.88443 Alpha virt. eigenvalues -- 3.89619 3.93988 3.94517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.957341 0.073761 -0.052055 -0.000528 -0.000521 -0.051664 2 S 0.073761 15.981357 0.061493 -0.057814 0.005017 -0.002071 3 S -0.052055 0.061493 15.928758 0.097453 -0.002102 0.006030 4 S -0.000528 -0.057814 0.097453 15.815787 -0.040020 -0.002132 5 S -0.000521 0.005017 -0.002102 -0.040020 15.789338 0.096343 6 S -0.051664 -0.002071 0.006030 -0.002132 0.096343 15.925874 7 S 0.072770 -0.055220 -0.001958 0.005003 -0.057829 0.060175 8 N 0.001112 0.000051 -0.030239 0.058995 0.061739 -0.027444 9 H -0.000013 -0.000102 0.002718 -0.052115 -0.039758 0.002200 7 8 9 1 S 0.072770 0.001112 -0.000013 2 S -0.055220 0.000051 -0.000102 3 S -0.001958 -0.030239 0.002718 4 S 0.005003 0.058995 -0.052115 5 S -0.057829 0.061739 -0.039758 6 S 0.060175 -0.027444 0.002200 7 S 15.983055 -0.000078 -0.000102 8 N -0.000078 7.242514 0.325108 9 H -0.000102 0.325108 0.463566 Mulliken charges: 1 1 S -0.000204 2 S -0.006471 3 S -0.010098 4 S 0.175370 5 S 0.187793 6 S -0.007311 7 S -0.005817 8 N -0.631758 9 H 0.298497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000204 2 S -0.006471 3 S -0.010098 4 S 0.175370 5 S 0.187793 6 S -0.007311 7 S -0.005817 8 N -0.333261 Electronic spatial extent (au): = 2667.0087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7221 Y= 0.2062 Z= -0.5303 Tot= 1.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6301 YY= -98.8651 ZZ= -100.1841 XY= -0.9717 XZ= 2.0182 YZ= -0.2302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2630 YY= -2.9720 ZZ= -4.2910 XY= -0.9717 XZ= 2.0182 YZ= -0.2302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.7598 YYY= 0.0106 ZZZ= 0.4189 XYY= 1.1313 XXY= 4.7964 XXZ= -6.3586 XZZ= 1.7819 YZZ= -0.1416 YYZ= -0.7677 XYZ= 0.7077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1557.8847 YYYY= -1736.8221 ZZZZ= -263.8016 XXXY= -20.7263 XXXZ= 22.2125 YYYX= 1.7680 YYYZ= -0.9458 ZZZX= -0.6710 ZZZY= 0.0504 XXYY= -584.1584 XXZZ= -328.8994 YYZZ= -324.4141 XXYZ= -2.0355 YYXZ= 3.5259 ZZXY= 0.2583 N-N= 1.067978376525D+03 E-N=-8.887253032755D+03 KE= 2.833546648254D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000089551 0.000135009 0.001071036 2 16 0.000835502 0.001140985 -0.001714090 3 16 0.004665626 0.008506236 0.002915244 4 16 -0.031290546 -0.028000910 -0.022853419 5 16 0.028320112 -0.019288266 -0.023858956 6 16 -0.005360287 0.008776420 0.003668537 7 16 -0.000967925 0.001494663 -0.001621575 8 7 -0.010247312 0.080541013 0.009066084 9 1 0.014134380 -0.053305149 0.033327139 ------------------------------------------------------------------- Cartesian Forces: Max 0.080541013 RMS 0.023639631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061321133 RMS 0.016455706 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00650 0.00744 0.03643 0.05666 0.06723 Eigenvalues --- 0.09261 0.11702 0.14085 0.15247 0.24351 Eigenvalues --- 0.24536 0.24783 0.24800 0.24859 0.24998 Eigenvalues --- 0.25000 0.25526 0.25587 0.30139 0.35484 Eigenvalues --- 0.35677 RFO step: Lambda=-3.28393341D-02 EMin= 6.49781030D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.09325420 RMS(Int)= 0.01187186 Iteration 2 RMS(Cart)= 0.01470872 RMS(Int)= 0.00135120 Iteration 3 RMS(Cart)= 0.00023430 RMS(Int)= 0.00133437 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00133437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96005 -0.00230 0.00000 -0.00406 -0.00373 3.95632 R2 3.95985 -0.00184 0.00000 -0.00325 -0.00288 3.95697 R3 3.98698 -0.00111 0.00000 -0.00261 -0.00251 3.98448 R4 3.97877 -0.00845 0.00000 -0.03086 -0.03104 3.94773 R5 3.21370 0.03806 0.00000 0.09424 0.09387 3.30757 R6 3.97866 -0.00821 0.00000 -0.03127 -0.03138 3.94729 R7 3.21401 0.03237 0.00000 0.07981 0.07943 3.29344 R8 3.98711 -0.00094 0.00000 -0.00240 -0.00229 3.98483 R9 2.14388 -0.06132 0.00000 -0.18298 -0.18298 1.96090 A1 1.90160 -0.00180 0.00000 -0.01149 -0.01152 1.89009 A2 1.88417 0.00005 0.00000 -0.00881 -0.00922 1.87495 A3 1.91318 -0.00030 0.00000 -0.01654 -0.01791 1.89526 A4 1.92944 -0.00368 0.00000 -0.04587 -0.04858 1.88086 A5 1.92946 -0.00764 0.00000 -0.06117 -0.06383 1.86563 A6 1.91315 0.00145 0.00000 -0.01551 -0.01663 1.89651 A7 1.88421 0.00135 0.00000 -0.00536 -0.00570 1.87851 A8 2.19708 -0.01624 0.00000 -0.07592 -0.07660 2.12049 A9 1.64346 0.01853 0.00000 0.15348 0.15635 1.79981 A10 1.78355 -0.00074 0.00000 0.04380 0.04727 1.83081 D1 -1.58649 -0.00169 0.00000 0.01118 0.01140 -1.57509 D2 1.58651 0.00178 0.00000 -0.00295 -0.00329 1.58322 D3 1.71394 0.00404 0.00000 0.03161 0.03058 1.74452 D4 -1.63377 -0.00845 0.00000 -0.06830 -0.06680 -1.70057 D5 1.66067 0.00489 0.00000 0.07531 0.07557 1.73624 D6 -2.73236 0.01339 0.00000 0.22778 0.22569 -2.50667 D7 1.63369 0.00769 0.00000 0.06502 0.06336 1.69705 D8 -1.66068 -0.00221 0.00000 -0.06473 -0.06412 -1.72480 D9 2.80114 -0.01909 0.00000 -0.26839 -0.26749 2.53366 D10 -1.71396 -0.00584 0.00000 -0.04791 -0.04715 -1.76111 Item Value Threshold Converged? Maximum Force 0.061321 0.000015 NO RMS Force 0.016456 0.000010 NO Maximum Displacement 0.403929 0.000060 NO RMS Displacement 0.104140 0.000040 NO Predicted change in Energy=-2.009363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000148 -2.334186 0.419881 2 16 0 -1.702814 -1.530993 -0.495511 3 16 0 -2.232593 0.208379 0.572041 4 16 0 -1.530402 1.873162 -0.476553 5 16 0 1.517129 1.899934 -0.474989 6 16 0 2.210599 0.233902 0.576953 7 16 0 1.691179 -1.505621 -0.495797 8 7 0 -0.006805 2.351826 0.239725 9 1 0 -0.033140 3.387396 0.179350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.093595 0.000000 3 S 3.387171 2.108494 0.000000 4 S 4.565957 3.408571 2.089048 0.000000 5 S 4.585826 4.705285 4.244767 3.047649 0.000000 6 S 3.392026 4.424910 4.443268 4.218073 2.088815 7 S 2.093937 3.394087 4.412943 4.668526 3.410063 8 N 4.689479 4.300384 3.107882 1.750292 1.742813 9 H 5.726733 5.237728 3.885608 2.228207 2.245894 6 7 8 9 6 S 0.000000 7 S 2.108679 0.000000 8 N 3.084835 4.278322 0.000000 9 H 3.890627 5.231703 1.037663 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.101046 1.078113 0.362327 2 16 0 2.127059 -0.820427 -0.519723 3 16 0 0.855415 -2.061524 0.615330 4 16 0 -0.981757 -2.209885 -0.367987 5 16 0 -2.388428 0.493714 -0.367671 6 16 0 -1.183340 1.886399 0.617893 7 16 0 0.564356 2.192510 -0.521571 8 7 0 -2.074671 -1.056036 0.365289 9 1 0 -2.986926 -1.550142 0.345416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7250659 0.7153172 0.3915967 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1070.8489077640 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.30D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955454 -0.000166 0.000466 -0.295138 Ang= -34.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.66850221 A.U. after 15 cycles NFock= 15 Conv=0.97D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000088206 -0.000101858 -0.000405894 2 16 0.000272396 0.000011905 -0.000225916 3 16 0.000550702 0.006141707 0.001935440 4 16 -0.003241962 -0.007526429 -0.007664456 5 16 0.003862218 -0.007507434 -0.007561171 6 16 0.000167744 0.005973228 0.001940161 7 16 -0.000167048 -0.000216523 -0.000337367 8 7 -0.003543252 0.016111329 -0.000046564 9 1 0.002010996 -0.012885925 0.012365767 ------------------------------------------------------------------- Cartesian Forces: Max 0.016111329 RMS 0.005872801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013630571 RMS 0.004758902 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-02 DEPred=-2.01D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 5.0454D-01 1.4527D+00 Trust test= 1.14D+00 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.00682 0.03453 0.06091 0.06862 Eigenvalues --- 0.09753 0.11305 0.13922 0.15242 0.24027 Eigenvalues --- 0.24336 0.24542 0.24693 0.24784 0.24997 Eigenvalues --- 0.25058 0.25526 0.25573 0.29228 0.35208 Eigenvalues --- 0.35888 RFO step: Lambda=-6.45944584D-03 EMin= 6.39681111D-03 Quartic linear search produced a step of 0.42057. Iteration 1 RMS(Cart)= 0.17116466 RMS(Int)= 0.04766979 Iteration 2 RMS(Cart)= 0.06925140 RMS(Int)= 0.00621031 Iteration 3 RMS(Cart)= 0.00410750 RMS(Int)= 0.00476838 Iteration 4 RMS(Cart)= 0.00001426 RMS(Int)= 0.00476837 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00476837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95632 -0.00033 -0.00157 0.00362 0.00292 3.95924 R2 3.95697 -0.00054 -0.00121 0.00274 0.00271 3.95968 R3 3.98448 0.00041 -0.00105 0.00395 0.00352 3.98799 R4 3.94773 -0.00409 -0.01306 -0.01312 -0.02681 3.92092 R5 3.30757 0.00544 0.03948 -0.01490 0.02366 3.33124 R6 3.94729 -0.00384 -0.01320 -0.01047 -0.02408 3.92321 R7 3.29344 0.00674 0.03340 -0.00483 0.02731 3.32075 R8 3.98483 0.00022 -0.00096 0.00402 0.00325 3.98807 R9 1.96090 -0.01363 -0.07696 0.00339 -0.07356 1.88734 A1 1.89009 -0.00039 -0.00484 0.01253 0.00928 1.89936 A2 1.87495 0.00125 -0.00388 0.01373 0.00422 1.87917 A3 1.89526 -0.00065 -0.00753 -0.00576 -0.02032 1.87494 A4 1.88086 -0.00406 -0.02043 -0.02956 -0.05759 1.82327 A5 1.86563 -0.00162 -0.02685 -0.00712 -0.04143 1.82420 A6 1.89651 -0.00080 -0.00700 -0.00434 -0.01866 1.87785 A7 1.87851 -0.00019 -0.00240 0.00898 0.00047 1.87898 A8 2.12049 -0.00486 -0.03221 -0.01043 -0.04920 2.07129 A9 1.79981 0.00518 0.06576 0.00988 0.07989 1.87971 A10 1.83081 0.00238 0.01988 0.03071 0.05545 1.88627 D1 -1.57509 0.00013 0.00479 -0.14387 -0.13587 -1.71096 D2 1.58322 -0.00009 -0.00138 0.11262 0.10570 1.68893 D3 1.74452 0.00058 0.01286 -0.11971 -0.10874 1.63578 D4 -1.70057 -0.00226 -0.02810 0.15722 0.13712 -1.56345 D5 1.73624 0.00524 0.03178 0.21480 0.24130 1.97753 D6 -2.50667 0.00974 0.09492 0.25687 0.34911 -2.15756 D7 1.69705 0.00181 0.02665 -0.13036 -0.11450 1.58255 D8 -1.72480 -0.00537 -0.02697 -0.24972 -0.27239 -1.99720 D9 2.53366 -0.01123 -0.11250 -0.28143 -0.39249 2.14117 D10 -1.76111 -0.00003 -0.01983 0.16765 0.14728 -1.61383 Item Value Threshold Converged? Maximum Force 0.013631 0.000015 NO RMS Force 0.004759 0.000010 NO Maximum Displacement 0.643266 0.000060 NO RMS Displacement 0.228455 0.000040 NO Predicted change in Energy=-8.993405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.001382 -2.119275 0.583970 2 16 0 -1.695647 -1.490104 -0.471420 3 16 0 -2.385370 0.290300 0.427491 4 16 0 -1.538079 1.877125 -0.606494 5 16 0 1.489844 1.875953 -0.618515 6 16 0 2.365432 0.312734 0.430186 7 16 0 1.712137 -1.490730 -0.449872 8 7 0 -0.017428 2.186009 0.230003 9 1 0 -0.018971 3.141790 0.519752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095140 0.000000 3 S 3.395161 2.110355 0.000000 4 S 4.445037 3.373619 2.074860 0.000000 5 S 4.429823 4.636737 4.315751 3.027946 0.000000 6 S 3.395151 4.533815 4.750855 4.331214 2.076074 7 S 2.095371 3.407852 4.553174 4.683042 3.378226 8 N 4.319851 4.101490 3.039714 1.762814 1.757266 9 H 5.261496 5.024749 3.706663 2.274971 2.274756 6 7 8 9 6 S 0.000000 7 S 2.110398 0.000000 8 N 3.037639 4.119713 0.000000 9 H 3.700940 5.039558 0.998736 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.086768 2.222848 0.461117 2 16 0 1.635412 1.560101 -0.531092 3 16 0 2.381987 -0.107000 0.525789 4 16 0 1.594168 -1.809007 -0.361654 5 16 0 -1.431927 -1.913676 -0.377363 6 16 0 -2.365209 -0.293438 0.524799 7 16 0 -1.770445 1.444778 -0.513777 8 7 0 0.081425 -2.093574 0.497499 9 1 0 0.114542 -3.018684 0.872397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7742279 0.6756405 0.3914487 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.4170471362 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.31D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843266 -0.001206 0.000682 -0.537494 Ang= -65.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.67535474 A.U. after 15 cycles NFock= 15 Conv=0.61D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000111872 -0.002654165 -0.000696542 2 16 -0.000564911 -0.001052412 0.000863630 3 16 0.000349673 0.001191628 0.000181787 4 16 0.007517091 -0.000077948 0.002488852 5 16 -0.006200169 -0.000028019 0.002026251 6 16 -0.000134666 0.001159730 0.000268049 7 16 0.000043220 -0.000467136 0.000871731 8 7 -0.001354773 -0.012717087 -0.017045624 9 1 0.000232663 0.014645409 0.011041866 ------------------------------------------------------------------- Cartesian Forces: Max 0.017045624 RMS 0.005804018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017218468 RMS 0.004282952 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.85D-03 DEPred=-8.99D-03 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-01 DXNew= 8.4853D-01 2.1825D+00 Trust test= 7.62D-01 RLast= 7.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.01196 0.02220 0.05547 0.07316 Eigenvalues --- 0.10410 0.12179 0.12693 0.15638 0.22845 Eigenvalues --- 0.24358 0.24535 0.24783 0.24826 0.24998 Eigenvalues --- 0.25172 0.25513 0.25581 0.33157 0.35610 Eigenvalues --- 0.40335 RFO step: Lambda=-4.02948317D-03 EMin= 6.91058121D-03 Quartic linear search produced a step of 0.03103. Iteration 1 RMS(Cart)= 0.07183506 RMS(Int)= 0.00523263 Iteration 2 RMS(Cart)= 0.00482377 RMS(Int)= 0.00158549 Iteration 3 RMS(Cart)= 0.00001551 RMS(Int)= 0.00158542 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95924 -0.00004 0.00009 0.00556 0.00534 3.96458 R2 3.95968 -0.00002 0.00008 0.00520 0.00515 3.96483 R3 3.98799 0.00134 0.00011 0.00855 0.00862 3.99661 R4 3.92092 0.00130 -0.00083 -0.00287 -0.00371 3.91721 R5 3.33124 -0.00741 0.00073 -0.02127 -0.02023 3.31101 R6 3.92321 0.00114 -0.00075 -0.00357 -0.00410 3.91911 R7 3.32075 -0.00628 0.00085 -0.01656 -0.01554 3.30521 R8 3.98807 0.00137 0.00010 0.00805 0.00804 3.99611 R9 1.88734 0.01722 -0.00228 0.04358 0.04130 1.92864 A1 1.89936 -0.00259 0.00029 0.00691 0.00486 1.90422 A2 1.87917 0.00026 0.00013 0.01717 0.01654 1.89571 A3 1.87494 0.00390 -0.00063 0.01079 0.00959 1.88453 A4 1.82327 0.00021 -0.00179 -0.03212 -0.03449 1.78877 A5 1.82420 -0.00021 -0.00129 -0.02879 -0.03041 1.79378 A6 1.87785 0.00349 -0.00058 0.00419 0.00337 1.88123 A7 1.87898 0.00098 0.00001 0.01911 0.01861 1.89759 A8 2.07129 -0.00183 -0.00153 -0.00328 -0.00717 2.06412 A9 1.87971 0.00357 0.00248 0.08407 0.08200 1.96171 A10 1.88627 0.00310 0.00172 0.07603 0.07333 1.95960 D1 -1.71096 0.00377 -0.00422 0.11299 0.10875 -1.60220 D2 1.68893 -0.00292 0.00328 -0.06943 -0.06717 1.62176 D3 1.63578 0.00019 -0.00337 0.03406 0.02859 1.66437 D4 -1.56345 -0.00103 0.00425 -0.07833 -0.07515 -1.63860 D5 1.97753 -0.00116 0.00749 0.00887 0.01416 1.99169 D6 -2.15756 0.00477 0.01083 0.18200 0.19436 -1.96321 D7 1.58255 0.00044 -0.00355 0.03970 0.03628 1.61883 D8 -1.99720 0.00139 -0.00845 0.02837 0.02127 -1.97593 D9 2.14117 -0.00478 -0.01218 -0.14912 -0.16311 1.97806 D10 -1.61383 -0.00078 0.00457 -0.06983 -0.06441 -1.67824 Item Value Threshold Converged? Maximum Force 0.017218 0.000015 NO RMS Force 0.004283 0.000010 NO Maximum Displacement 0.184605 0.000060 NO RMS Displacement 0.072015 0.000040 NO Predicted change in Energy=-2.344697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002084 -2.194243 0.556890 2 16 0 -1.716434 -1.506156 -0.430378 3 16 0 -2.314730 0.321327 0.450082 4 16 0 -1.512231 1.866408 -0.674920 5 16 0 1.492826 1.893055 -0.655216 6 16 0 2.302257 0.339737 0.455233 7 16 0 1.701710 -1.477930 -0.443196 8 7 0 -0.016334 2.212390 0.169166 9 1 0 -0.025848 3.129213 0.617440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.097967 0.000000 3 S 3.421568 2.114914 0.000000 4 S 4.505485 3.387579 2.072899 0.000000 5 S 4.516361 4.680229 4.264915 3.005240 0.000000 6 S 3.423767 4.510156 4.617027 4.261254 2.073902 7 S 2.098095 3.418285 4.490776 4.644105 3.384099 8 N 4.423695 4.132479 2.989592 1.752111 1.749041 9 H 5.323873 5.044071 3.626460 2.339702 2.335404 6 7 8 9 6 S 0.000000 7 S 2.114650 0.000000 8 N 2.994082 4.116446 0.000000 9 H 3.636972 5.033406 1.020590 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.117970 2.299118 0.407174 2 16 0 1.791921 1.419194 -0.501170 3 16 0 2.291256 -0.339008 0.562903 4 16 0 1.400029 -1.944105 -0.399535 5 16 0 -1.601783 -1.801572 -0.382955 6 16 0 -2.319591 -0.100213 0.561079 7 16 0 -1.622550 1.579784 -0.517571 8 7 0 -0.109548 -2.118238 0.472675 9 1 0 -0.149207 -2.983482 1.012474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7547461 0.6941339 0.3931009 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1073.0534411580 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.29D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998972 0.000975 0.000453 0.045313 Ang= 5.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.67713069 A.U. after 15 cycles NFock= 15 Conv=0.47D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000062180 0.001198022 -0.000217296 2 16 0.000162982 -0.000606593 0.000422651 3 16 -0.003696296 -0.002362522 -0.000519306 4 16 0.009521362 0.002930820 0.008670511 5 16 -0.008962545 0.002460589 0.007825376 6 16 0.002993549 -0.002104702 -0.000468965 7 16 0.000272745 -0.001201760 0.000367202 8 7 -0.000189558 0.003687582 -0.015668993 9 1 -0.000164421 -0.004001436 -0.000411179 ------------------------------------------------------------------- Cartesian Forces: Max 0.015668993 RMS 0.004846682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010040021 RMS 0.003456064 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.78D-03 DEPred=-2.34D-03 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.4270D+00 9.9904D-01 Trust test= 7.57D-01 RLast= 3.33D-01 DXMaxT set to 9.99D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.01169 0.02565 0.05789 0.06866 Eigenvalues --- 0.10406 0.12163 0.12944 0.15552 0.22892 Eigenvalues --- 0.24341 0.24470 0.24667 0.24784 0.25003 Eigenvalues --- 0.25254 0.25524 0.25576 0.33075 0.35671 Eigenvalues --- 0.41463 RFO step: Lambda=-2.02405343D-03 EMin= 6.77704446D-03 Quartic linear search produced a step of -0.10021. Iteration 1 RMS(Cart)= 0.05518796 RMS(Int)= 0.00279896 Iteration 2 RMS(Cart)= 0.00258601 RMS(Int)= 0.00072006 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00072005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96458 0.00055 -0.00054 0.00084 0.00021 3.96479 R2 3.96483 0.00040 -0.00052 0.00037 -0.00017 3.96466 R3 3.99661 0.00035 -0.00086 0.00399 0.00310 3.99971 R4 3.91721 0.00278 0.00037 0.01345 0.01380 3.93101 R5 3.31101 -0.01004 0.00203 -0.03433 -0.03222 3.27879 R6 3.91911 0.00274 0.00041 0.01261 0.01310 3.93220 R7 3.30521 -0.00925 0.00156 -0.03120 -0.02959 3.27561 R8 3.99611 0.00041 -0.00081 0.00383 0.00301 3.99912 R9 1.92864 -0.00377 -0.00414 0.01819 0.01405 1.94269 A1 1.90422 0.00087 -0.00049 0.00254 0.00122 1.90544 A2 1.89571 0.00009 -0.00166 0.00588 0.00381 1.89952 A3 1.88453 -0.00036 -0.00096 0.01397 0.01250 1.89703 A4 1.78877 0.00516 0.00346 0.03280 0.03583 1.82461 A5 1.79378 0.00449 0.00305 0.02692 0.02965 1.82343 A6 1.88123 0.00014 -0.00034 0.01567 0.01517 1.89640 A7 1.89759 -0.00045 -0.00186 0.00325 0.00107 1.89866 A8 2.06412 0.00470 0.00072 0.03065 0.02988 2.09400 A9 1.96171 -0.00026 -0.00822 0.03658 0.02631 1.98801 A10 1.95960 0.00013 -0.00735 0.03548 0.02616 1.98576 D1 -1.60220 -0.00150 -0.01090 -0.03847 -0.04914 -1.65134 D2 1.62176 0.00050 0.00673 0.01999 0.02636 1.64811 D3 1.66437 -0.00275 -0.00286 -0.03711 -0.04074 1.62363 D4 -1.63860 0.00302 0.00753 0.06853 0.07591 -1.56269 D5 1.99169 -0.00357 -0.00142 -0.00765 -0.01001 1.98168 D6 -1.96321 0.00139 -0.01948 0.12214 0.10317 -1.86003 D7 1.61883 -0.00211 -0.00364 -0.04633 -0.05006 1.56877 D8 -1.97593 0.00345 -0.00213 -0.00896 -0.01037 -1.98630 D9 1.97806 -0.00133 0.01634 -0.13908 -0.12348 1.85458 D10 -1.67824 0.00279 0.00645 0.04973 0.05655 -1.62169 Item Value Threshold Converged? Maximum Force 0.010040 0.000015 NO RMS Force 0.003456 0.000010 NO Maximum Displacement 0.141756 0.000060 NO RMS Displacement 0.055749 0.000040 NO Predicted change in Energy=-1.116711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002170 -2.146429 0.602524 2 16 0 -1.708429 -1.508261 -0.431172 3 16 0 -2.367802 0.321839 0.402954 4 16 0 -1.519156 1.888154 -0.671147 5 16 0 1.484242 1.898812 -0.671816 6 16 0 2.347281 0.344056 0.408814 7 16 0 1.711327 -1.494256 -0.424648 8 7 0 -0.017421 2.207374 0.137137 9 1 0 -0.018913 3.072510 0.692454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.098078 0.000000 3 S 3.427672 2.116554 0.000000 4 S 4.496057 3.410139 2.080201 0.000000 5 S 4.492711 4.675383 4.298862 3.003417 0.000000 6 S 3.426307 4.537118 4.715139 4.301150 2.080833 7 S 2.098006 3.419791 4.541191 4.683747 3.409630 8 N 4.378649 4.121702 3.024928 1.735059 1.733381 9 H 5.219756 5.010036 3.628675 2.347942 2.344840 6 7 8 9 6 S 0.000000 7 S 2.116243 0.000000 8 N 3.022843 4.123862 0.000000 9 H 3.622677 5.009691 1.028027 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.021800 2.271737 0.441332 2 16 0 1.693923 1.530000 -0.511586 3 16 0 2.360055 -0.191786 0.523558 4 16 0 1.520974 -1.872783 -0.369430 5 16 0 -1.482334 -1.898055 -0.373610 6 16 0 -2.354875 -0.236137 0.524479 7 16 0 -1.725737 1.500183 -0.508896 8 7 0 0.019045 -2.106645 0.467200 9 1 0 0.023398 -2.904032 1.116041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7585374 0.6828319 0.3889686 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1070.5615134404 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.30D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.000186 -0.000338 -0.030430 Ang= -3.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.67866581 A.U. after 15 cycles NFock= 15 Conv=0.26D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041132 0.000640152 0.000080005 2 16 -0.000098230 0.000191650 -0.000209079 3 16 -0.000992414 -0.002086970 0.000832427 4 16 0.007768986 0.001446923 0.005194232 5 16 -0.007257021 0.001207693 0.005101303 6 16 0.001117393 -0.002037054 0.000647902 7 16 0.000028415 0.000236070 -0.000143573 8 7 -0.000339338 0.010424490 -0.007229931 9 1 -0.000186660 -0.010022953 -0.004273286 ------------------------------------------------------------------- Cartesian Forces: Max 0.010424490 RMS 0.004135778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010743351 RMS 0.003211984 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.54D-03 DEPred=-1.12D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.6802D+00 6.6857D-01 Trust test= 1.37D+00 RLast= 2.23D-01 DXMaxT set to 9.99D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00680 0.00700 0.02236 0.05413 0.06302 Eigenvalues --- 0.09517 0.12705 0.12963 0.15800 0.22263 Eigenvalues --- 0.23559 0.24367 0.24576 0.24788 0.25034 Eigenvalues --- 0.25287 0.25517 0.25637 0.28738 0.35645 Eigenvalues --- 0.54447 RFO step: Lambda=-3.73543610D-03 EMin= 6.79844013D-03 Quartic linear search produced a step of 1.00793. Iteration 1 RMS(Cart)= 0.05900232 RMS(Int)= 0.04436935 Iteration 2 RMS(Cart)= 0.04778772 RMS(Int)= 0.01405312 Iteration 3 RMS(Cart)= 0.00278456 RMS(Int)= 0.01359713 Iteration 4 RMS(Cart)= 0.00003653 RMS(Int)= 0.01359705 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.01359705 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01359705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96479 -0.00021 0.00021 0.00060 -0.00029 3.96450 R2 3.96466 -0.00018 -0.00017 0.00052 -0.00064 3.96402 R3 3.99971 -0.00048 0.00312 0.00335 0.00608 4.00578 R4 3.93101 0.00203 0.01391 0.02505 0.03940 3.97041 R5 3.27879 -0.00835 -0.03248 -0.08737 -0.11869 3.16009 R6 3.93220 0.00193 0.01320 0.02429 0.03811 3.97031 R7 3.27561 -0.00777 -0.02983 -0.07749 -0.10622 3.16940 R8 3.99912 -0.00046 0.00303 0.00350 0.00617 4.00529 R9 1.94269 -0.01074 0.01417 -0.02158 -0.00742 1.93527 A1 1.90544 0.00025 0.00123 0.00350 -0.00423 1.90121 A2 1.89952 -0.00093 0.00384 0.00099 0.00585 1.90536 A3 1.89703 -0.00070 0.01260 0.00975 0.02317 1.92020 A4 1.82461 0.00234 0.03612 0.03222 0.06866 1.89326 A5 1.82343 0.00251 0.02988 0.03650 0.06670 1.89012 A6 1.89640 -0.00073 0.01529 0.00969 0.02666 1.92306 A7 1.89866 -0.00080 0.00108 0.00197 0.00400 1.90266 A8 2.09400 0.00319 0.03012 0.06249 0.05809 2.15210 A9 1.98801 -0.00017 0.02651 0.08218 0.06458 2.05259 A10 1.98576 0.00019 0.02637 0.09090 0.07334 2.05910 D1 -1.65134 -0.00017 -0.04953 0.06846 0.01842 -1.63292 D2 1.64811 0.00027 0.02656 -0.05307 -0.02609 1.62202 D3 1.62363 0.00004 -0.04106 0.04117 -0.00600 1.61763 D4 -1.56269 -0.00027 0.07652 -0.05507 0.01447 -1.54822 D5 1.98168 -0.00269 -0.01009 -0.10171 -0.11417 1.86751 D6 -1.86003 0.00179 0.10399 0.26391 0.37103 -1.48900 D7 1.56877 -0.00001 -0.05046 0.03468 -0.00949 1.55928 D8 -1.98630 0.00272 -0.01045 0.11902 0.11143 -1.87486 D9 1.85458 -0.00161 -0.12446 -0.24292 -0.37218 1.48240 D10 -1.62169 0.00004 0.05700 -0.05265 0.00982 -1.61187 Item Value Threshold Converged? Maximum Force 0.010743 0.000015 NO RMS Force 0.003212 0.000010 NO Maximum Displacement 0.238309 0.000060 NO RMS Displacement 0.086507 0.000040 NO Predicted change in Energy=-2.629419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002478 -2.164175 0.626346 2 16 0 -1.702952 -1.519716 -0.411663 3 16 0 -2.348027 0.332871 0.391594 4 16 0 -1.490909 1.920897 -0.684482 5 16 0 1.456866 1.927039 -0.690989 6 16 0 2.326433 0.352860 0.395296 7 16 0 1.711265 -1.512524 -0.401086 8 7 0 -0.019056 2.300144 0.012827 9 1 0 -0.022798 2.946403 0.807258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.097923 0.000000 3 S 3.437327 2.119770 0.000000 4 S 4.542718 3.457920 2.101051 0.000000 5 S 4.537471 4.684292 4.265040 2.947789 0.000000 6 S 3.433601 4.515935 4.674504 4.265766 2.101000 7 S 2.097670 3.414241 4.528981 4.703468 3.461120 8 N 4.506330 4.196073 3.072089 1.672250 1.677173 9 H 5.113841 4.924927 3.522785 2.330730 2.339498 6 7 8 9 6 S 0.000000 7 S 2.119507 0.000000 8 N 3.072380 4.207347 0.000000 9 H 3.523501 4.934480 1.024102 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.106940 2.305064 0.435971 2 16 0 1.630158 1.607642 -0.511328 3 16 0 2.346558 -0.100911 0.518741 4 16 0 1.562751 -1.845868 -0.350276 5 16 0 -1.382134 -1.976407 -0.358722 6 16 0 -2.322980 -0.316315 0.520542 7 16 0 -1.780820 1.458641 -0.503130 8 7 0 0.103610 -2.196086 0.387745 9 1 0 0.129243 -2.736906 1.257022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7383624 0.6959870 0.3864987 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1070.0500630893 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.30D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.000750 -0.000203 -0.018371 Ang= 2.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68102221 A.U. after 15 cycles NFock= 15 Conv=0.61D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000118640 0.001534827 0.000458602 2 16 -0.000556968 0.001468380 -0.000669477 3 16 0.001036613 -0.003149137 0.001530453 4 16 -0.012695191 -0.003453547 -0.004540291 5 16 0.010944607 -0.002969227 -0.002998923 6 16 -0.000602048 -0.002876703 0.001349004 7 16 0.000238436 0.001845743 -0.000647044 8 7 0.001110165 0.013843599 0.010732402 9 1 0.000643026 -0.006243935 -0.005214725 ------------------------------------------------------------------- Cartesian Forces: Max 0.013843599 RMS 0.005232122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013264183 RMS 0.004018038 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.36D-03 DEPred=-2.63D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 1.6802D+00 1.7875D+00 Trust test= 8.96D-01 RLast= 5.96D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00675 0.00790 0.02010 0.05162 0.05885 Eigenvalues --- 0.09655 0.13128 0.13645 0.16009 0.22145 Eigenvalues --- 0.23565 0.24380 0.24631 0.24793 0.25047 Eigenvalues --- 0.25300 0.25515 0.25698 0.35483 0.37516 Eigenvalues --- 0.52262 RFO step: Lambda=-1.99423664D-03 EMin= 6.74640347D-03 Quartic linear search produced a step of -0.11201. Iteration 1 RMS(Cart)= 0.04693192 RMS(Int)= 0.00238652 Iteration 2 RMS(Cart)= 0.00283593 RMS(Int)= 0.00112722 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00112722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96450 -0.00028 0.00003 -0.00296 -0.00280 3.96170 R2 3.96402 -0.00011 0.00007 -0.00291 -0.00272 3.96130 R3 4.00578 -0.00215 -0.00068 -0.00679 -0.00744 3.99834 R4 3.97041 0.00101 -0.00441 0.01676 0.01228 3.98269 R5 3.16009 0.01326 0.01329 -0.00225 0.01090 3.17100 R6 3.97031 0.00064 -0.00427 0.01576 0.01144 3.98175 R7 3.16940 0.01097 0.01190 -0.00272 0.00905 3.17845 R8 4.00529 -0.00207 -0.00069 -0.00639 -0.00702 3.99826 R9 1.93527 -0.00799 0.00083 -0.00854 -0.00771 1.92756 A1 1.90121 0.00364 0.00047 0.00120 0.00147 1.90269 A2 1.90536 -0.00136 -0.00065 -0.01223 -0.01356 1.89181 A3 1.92020 -0.00204 -0.00260 -0.00178 -0.00536 1.91484 A4 1.89326 -0.00087 -0.00769 0.03168 0.02271 1.91597 A5 1.89012 -0.00059 -0.00747 0.03542 0.02672 1.91684 A6 1.92306 -0.00242 -0.00299 -0.00128 -0.00507 1.91799 A7 1.90266 -0.00069 -0.00045 -0.01230 -0.01342 1.88924 A8 2.15210 0.00410 -0.00651 0.04858 0.03827 2.19037 A9 2.05259 -0.00098 -0.00723 -0.00412 -0.01385 2.03874 A10 2.05910 -0.00215 -0.00821 0.00567 -0.00504 2.05406 D1 -1.63292 -0.00122 -0.00206 0.01080 0.00932 -1.62360 D2 1.62202 0.00193 0.00292 -0.01855 -0.01603 1.60598 D3 1.61763 0.00244 0.00067 0.05230 0.05259 1.67022 D4 -1.54822 -0.00102 -0.00162 -0.03087 -0.03145 -1.57967 D5 1.86751 -0.00361 0.01279 -0.12629 -0.11408 1.75343 D6 -1.48900 0.00141 -0.04156 0.14815 0.10639 -1.38261 D7 1.55928 0.00050 0.00106 0.03740 0.03747 1.59675 D8 -1.87486 0.00362 -0.01248 0.11840 0.10686 -1.76800 D9 1.48240 -0.00155 0.04169 -0.15590 -0.11440 1.36799 D10 -1.61187 -0.00238 -0.00110 -0.04244 -0.04314 -1.65501 Item Value Threshold Converged? Maximum Force 0.013264 0.000015 NO RMS Force 0.004018 0.000010 NO Maximum Displacement 0.117503 0.000060 NO RMS Displacement 0.046606 0.000040 NO Predicted change in Energy=-1.007427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002609 -2.190764 0.599946 2 16 0 -1.699710 -1.515745 -0.420601 3 16 0 -2.309190 0.319306 0.438392 4 16 0 -1.513264 1.923480 -0.672863 5 16 0 1.473785 1.922216 -0.682680 6 16 0 2.289980 0.337168 0.440314 7 16 0 1.713910 -1.515086 -0.404592 8 7 0 -0.019697 2.362324 -0.046427 9 1 0 -0.025122 2.940902 0.793611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.096439 0.000000 3 S 3.416279 2.115832 0.000000 4 S 4.565623 3.453501 2.107548 0.000000 5 S 4.552592 4.686079 4.258758 2.987066 0.000000 6 S 3.412915 4.482420 4.599205 4.268515 2.107053 7 S 2.096232 3.413657 4.501216 4.723384 3.456883 8 N 4.598794 4.242861 3.106565 1.678020 1.681963 9 H 5.135394 4.913274 3.495127 2.323846 2.337494 6 7 8 9 6 S 0.000000 7 S 2.115790 0.000000 8 N 3.110110 4.262392 0.000000 9 H 3.501992 4.931101 1.020022 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.338627 2.299585 0.409489 2 16 0 1.459645 1.754195 -0.519932 3 16 0 2.305089 0.140868 0.556704 4 16 0 1.762280 -1.681890 -0.351409 5 16 0 -1.194719 -2.104461 -0.363546 6 16 0 -2.245340 -0.527175 0.557342 7 16 0 -1.919828 1.272493 -0.506521 8 7 0 0.334067 -2.248916 0.322710 9 1 0 0.405536 -2.715411 1.226989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7301514 0.7013642 0.3868547 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.2859856017 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 0.000671 0.000035 -0.049907 Ang= 5.72 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68241437 A.U. after 15 cycles NFock= 15 Conv=0.48D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000100985 0.000236663 0.000134333 2 16 -0.000447926 0.001168509 0.000083366 3 16 0.001104358 -0.001522202 0.000318175 4 16 -0.009192022 -0.003538798 -0.004039835 5 16 0.007876608 -0.002409055 -0.002717681 6 16 -0.000841633 -0.001439161 0.000282633 7 16 0.000029644 0.001647131 0.000084896 8 7 0.000416661 0.009078672 0.008897257 9 1 0.001155295 -0.003221758 -0.003043144 ------------------------------------------------------------------- Cartesian Forces: Max 0.009192022 RMS 0.003762263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010056952 RMS 0.002668731 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.39D-03 DEPred=-1.01D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.8257D+00 7.3606D-01 Trust test= 1.38D+00 RLast= 2.45D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.00974 0.01807 0.05411 0.06005 Eigenvalues --- 0.09078 0.13248 0.13510 0.16074 0.18974 Eigenvalues --- 0.23748 0.24239 0.24365 0.24789 0.25089 Eigenvalues --- 0.25365 0.25516 0.25675 0.26093 0.35676 Eigenvalues --- 0.51746 RFO step: Lambda=-7.30573533D-04 EMin= 6.84000463D-03 Quartic linear search produced a step of 0.86934. Iteration 1 RMS(Cart)= 0.05060663 RMS(Int)= 0.00312369 Iteration 2 RMS(Cart)= 0.00175840 RMS(Int)= 0.00274807 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00274807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00274807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96170 -0.00026 -0.00244 0.00003 -0.00244 3.95926 R2 3.96130 -0.00005 -0.00236 0.00062 -0.00162 3.95968 R3 3.99834 -0.00158 -0.00647 -0.00553 -0.01191 3.98643 R4 3.98269 0.00010 0.01067 -0.00891 0.00165 3.98434 R5 3.17100 0.01006 0.00948 0.04094 0.05042 3.22142 R6 3.98175 -0.00012 0.00994 -0.00954 0.00047 3.98222 R7 3.17845 0.00786 0.00787 0.03316 0.04092 3.21937 R8 3.99826 -0.00144 -0.00611 -0.00520 -0.01136 3.98691 R9 1.92756 -0.00434 -0.00670 -0.00850 -0.01520 1.91236 A1 1.90269 0.00133 0.00128 0.00109 0.00092 1.90361 A2 1.89181 -0.00050 -0.01179 0.00042 -0.01240 1.87941 A3 1.91484 -0.00061 -0.00466 -0.00193 -0.00815 1.90669 A4 1.91597 -0.00077 0.01974 -0.01539 0.00266 1.91863 A5 1.91684 -0.00133 0.02323 -0.01907 0.00219 1.91903 A6 1.91799 -0.00091 -0.00441 -0.00732 -0.01264 1.90535 A7 1.88924 0.00054 -0.01167 0.00540 -0.00756 1.88169 A8 2.19037 0.00044 0.03327 -0.01203 0.01235 2.20272 A9 2.03874 0.00087 -0.01204 0.01621 -0.00338 2.03537 A10 2.05406 -0.00131 -0.00438 -0.00387 -0.01586 2.03820 D1 -1.62360 -0.00007 0.00810 0.03699 0.04563 -1.57797 D2 1.60598 0.00083 -0.01394 0.02363 0.00852 1.61451 D3 1.67022 0.00135 0.04572 -0.01682 0.02715 1.69737 D4 -1.57967 -0.00085 -0.02734 -0.04626 -0.07320 -1.65287 D5 1.75343 -0.00137 -0.09917 0.04736 -0.05288 1.70055 D6 -1.38261 0.00090 0.09249 -0.01938 0.07223 -1.31038 D7 1.59675 0.00032 0.03258 -0.02080 0.01011 1.60686 D8 -1.76800 0.00158 0.09290 0.01276 0.10579 -1.66221 D9 1.36799 -0.00070 -0.09946 0.08008 -0.01946 1.34854 D10 -1.65501 -0.00161 -0.03750 -0.04031 -0.07698 -1.73199 Item Value Threshold Converged? Maximum Force 0.010057 0.000015 NO RMS Force 0.002669 0.000010 NO Maximum Displacement 0.086552 0.000060 NO RMS Displacement 0.050492 0.000040 NO Predicted change in Energy=-7.503423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002032 -2.218727 0.568447 2 16 0 -1.721760 -1.529910 -0.403008 3 16 0 -2.266113 0.305714 0.482581 4 16 0 -1.519497 1.891284 -0.689586 5 16 0 1.519586 1.936722 -0.655338 6 16 0 2.254036 0.324515 0.485751 7 16 0 1.690874 -1.488662 -0.434254 8 7 0 -0.013392 2.406058 -0.079131 9 1 0 -0.032466 2.956806 0.769638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095150 0.000000 3 S 3.394798 2.109527 0.000000 4 S 4.559593 3.439130 2.108423 0.000000 5 S 4.590030 4.752635 4.276280 3.039616 0.000000 6 S 3.398006 4.476131 4.520190 4.251557 2.107299 7 S 2.095374 3.413027 4.440509 4.668588 3.436783 8 N 4.669929 4.302937 3.130770 1.704699 1.703617 9 H 5.179557 4.935528 3.478487 2.340071 2.340939 6 7 8 9 6 S 0.000000 7 S 2.109781 0.000000 8 N 3.129400 4.266085 0.000000 9 H 3.498234 4.917464 1.011976 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.972066 2.129523 0.379484 2 16 0 2.204351 0.681834 -0.501041 3 16 0 1.977198 -1.105851 0.595631 4 16 0 0.583464 -2.349068 -0.382820 5 16 0 -2.193497 -1.113515 -0.348728 6 16 0 -2.135073 0.770671 0.593152 7 16 0 -0.913206 2.070559 -0.533130 8 7 0 -0.969199 -2.116665 0.281429 9 1 0 -1.140476 -2.529801 1.189217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7268597 0.7039707 0.3880362 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.7529582831 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959046 0.000825 0.000562 0.283248 Ang= 32.91 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68296318 A.U. after 15 cycles NFock= 15 Conv=0.70D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000150416 -0.000588117 -0.000166817 2 16 0.000249195 0.000580460 0.000485724 3 16 -0.000178115 0.000368817 -0.001049304 4 16 0.002576654 0.000462126 0.001996237 5 16 -0.003080342 -0.000576925 0.001397957 6 16 0.000037404 0.000435188 -0.000503047 7 16 0.000386464 -0.000204818 0.000330472 8 7 -0.000187267 -0.001057077 -0.004935817 9 1 0.000045591 0.000580348 0.002444594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935817 RMS 0.001459166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158226 RMS 0.001071670 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.49D-04 DEPred=-7.50D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.8257D+00 5.9592D-01 Trust test= 7.31D-01 RLast= 1.99D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00829 0.01856 0.05718 0.05897 Eigenvalues --- 0.09725 0.12966 0.13847 0.15991 0.21694 Eigenvalues --- 0.23976 0.24188 0.24349 0.24794 0.25084 Eigenvalues --- 0.25496 0.25528 0.25851 0.29303 0.35682 Eigenvalues --- 0.52573 RFO step: Lambda=-3.78839485D-04 EMin= 6.69089809D-03 Quartic linear search produced a step of -0.20935. Iteration 1 RMS(Cart)= 0.05585803 RMS(Int)= 0.00197849 Iteration 2 RMS(Cart)= 0.00198637 RMS(Int)= 0.00075262 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00075262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95926 0.00027 0.00051 -0.00048 0.00008 3.95934 R2 3.95968 -0.00008 0.00034 -0.00094 -0.00070 3.95898 R3 3.98643 -0.00001 0.00249 -0.00550 -0.00316 3.98327 R4 3.98434 -0.00066 -0.00035 0.00326 0.00299 3.98733 R5 3.22142 -0.00316 -0.01055 0.00230 -0.00831 3.21310 R6 3.98222 -0.00020 -0.00010 0.00459 0.00443 3.98664 R7 3.21937 -0.00267 -0.00857 0.00036 -0.00808 3.21129 R8 3.98691 -0.00010 0.00238 -0.00552 -0.00301 3.98390 R9 1.91236 0.00237 0.00318 -0.00344 -0.00025 1.91211 A1 1.90361 -0.00087 -0.00019 -0.00036 -0.00134 1.90226 A2 1.87941 0.00120 0.00260 0.00091 0.00298 1.88239 A3 1.90669 0.00042 0.00171 -0.00243 -0.00101 1.90567 A4 1.91863 0.00036 -0.00056 0.01257 0.01131 1.92994 A5 1.91903 0.00142 -0.00046 0.01487 0.01405 1.93308 A6 1.90535 0.00051 0.00265 0.00149 0.00377 1.90912 A7 1.88169 -0.00032 0.00158 -0.00434 -0.00288 1.87880 A8 2.20272 -0.00058 -0.00259 0.00597 0.00157 2.20429 A9 2.03537 0.00033 0.00071 -0.00941 -0.01051 2.02486 A10 2.03820 0.00012 0.00332 -0.01283 -0.01119 2.02701 D1 -1.57797 -0.00002 -0.00955 -0.01955 -0.02821 -1.60618 D2 1.61451 -0.00105 -0.00178 -0.06681 -0.06815 1.54636 D3 1.69737 -0.00014 -0.00568 0.06972 0.06401 1.76138 D4 -1.65287 0.00082 0.01532 0.02582 0.04210 -1.61076 D5 1.70055 -0.00078 0.01107 -0.11161 -0.10008 1.60047 D6 -1.31038 0.00035 -0.01512 0.04278 0.02795 -1.28243 D7 1.60686 0.00056 -0.00212 0.07950 0.07820 1.68506 D8 -1.66221 0.00000 -0.02215 0.02121 -0.00032 -1.66253 D9 1.34854 -0.00112 0.00407 -0.13318 -0.12844 1.22009 D10 -1.73199 0.00076 0.01612 0.01310 0.03044 -1.70155 Item Value Threshold Converged? Maximum Force 0.003158 0.000015 NO RMS Force 0.001072 0.000010 NO Maximum Displacement 0.091268 0.000060 NO RMS Displacement 0.055706 0.000040 NO Predicted change in Energy=-2.376659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002677 -2.238912 0.557039 2 16 0 -1.679989 -1.493925 -0.444692 3 16 0 -2.248949 0.304178 0.496671 4 16 0 -1.556966 1.935637 -0.648589 5 16 0 1.475532 1.896983 -0.693880 6 16 0 2.222167 0.326648 0.500763 7 16 0 1.730518 -1.521721 -0.385958 8 7 0 -0.025119 2.438120 -0.108243 9 1 0 -0.006572 2.936791 0.771989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095194 0.000000 3 S 3.397172 2.107856 0.000000 4 S 4.616589 3.437820 2.110005 0.000000 5 S 4.565055 4.638714 4.222109 3.033083 0.000000 6 S 3.392846 4.408537 4.471175 4.265174 2.109641 7 S 2.095004 3.411126 4.466442 4.778060 3.442001 8 N 4.724193 4.279342 3.140868 1.700300 1.699339 9 H 5.180174 4.889978 3.469108 2.328964 2.329508 6 7 8 9 6 S 0.000000 7 S 2.108189 0.000000 8 N 3.143166 4.340475 0.000000 9 H 3.442919 4.923074 1.011843 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752786 1.579560 0.363719 2 16 0 0.014980 2.247002 -0.541468 3 16 0 1.635505 1.539584 0.605926 4 16 0 2.468187 -0.152927 -0.339678 5 16 0 0.402357 -2.373101 -0.392297 6 16 0 -1.358239 -1.781395 0.608089 7 16 0 -2.306488 -0.251780 -0.489892 8 7 0 1.758430 -1.579150 0.254590 9 1 0 2.034738 -1.857053 1.187461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7274104 0.7052095 0.3887838 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.4195684300 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.806344 0.000586 -0.000866 -0.591446 Ang= 72.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68293742 A.U. after 15 cycles NFock= 15 Conv=0.63D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000208849 -0.000337605 -0.000007340 2 16 -0.000512256 -0.000896198 0.000037864 3 16 0.000092794 0.001164463 -0.000499565 4 16 -0.000102529 -0.001662622 -0.000233473 5 16 0.001526381 0.000309306 -0.000149426 6 16 0.000162787 0.000535481 -0.000922020 7 16 -0.000527140 0.000486954 0.000297651 8 7 -0.000674362 -0.001347928 -0.001162257 9 1 0.000243175 0.001748150 0.002638567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638567 RMS 0.000934576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161173 RMS 0.001000199 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 DE= 2.58D-05 DEPred=-2.38D-04 R=-1.08D-01 Trust test=-1.08D-01 RLast= 2.15D-01 DXMaxT set to 8.40D-01 ITU= -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52235. Iteration 1 RMS(Cart)= 0.02900940 RMS(Int)= 0.00053667 Iteration 2 RMS(Cart)= 0.00053937 RMS(Int)= 0.00021731 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95934 -0.00010 -0.00004 0.00000 -0.00005 3.95929 R2 3.95898 0.00048 0.00036 0.00000 0.00039 3.95937 R3 3.98327 0.00025 0.00165 0.00000 0.00168 3.98495 R4 3.98733 -0.00068 -0.00156 0.00000 -0.00158 3.98575 R5 3.21310 0.00092 0.00434 0.00000 0.00435 3.21746 R6 3.98664 -0.00077 -0.00231 0.00000 -0.00230 3.98434 R7 3.21129 0.00088 0.00422 0.00000 0.00420 3.21548 R8 3.98390 0.00032 0.00157 0.00000 0.00154 3.98544 R9 1.91211 0.00316 0.00013 0.00000 0.00013 1.91224 A1 1.90226 -0.00043 0.00070 0.00000 0.00093 1.90319 A2 1.88239 -0.00086 -0.00156 0.00000 -0.00139 1.88100 A3 1.90567 0.00077 0.00053 0.00000 0.00065 1.90632 A4 1.92994 0.00123 -0.00591 0.00000 -0.00570 1.92423 A5 1.93308 -0.00110 -0.00734 0.00000 -0.00720 1.92588 A6 1.90912 0.00052 -0.00197 0.00000 -0.00186 1.90726 A7 1.87880 0.00176 0.00151 0.00000 0.00158 1.88038 A8 2.20429 -0.00080 -0.00082 0.00000 -0.00023 2.20406 A9 2.02486 0.00055 0.00549 0.00000 0.00603 2.03089 A10 2.02701 0.00036 0.00584 0.00000 0.00637 2.03338 D1 -1.60618 0.00093 0.01474 0.00000 0.01450 -1.59168 D2 1.54636 0.00076 0.03560 0.00000 0.03554 1.58190 D3 1.76138 -0.00105 -0.03344 0.00000 -0.03339 1.72800 D4 -1.61076 -0.00069 -0.02199 0.00000 -0.02223 -1.63299 D5 1.60047 0.00111 0.05228 0.00000 0.05223 1.65270 D6 -1.28243 0.00050 -0.01460 0.00000 -0.01466 -1.29709 D7 1.68506 -0.00146 -0.04085 0.00000 -0.04098 1.64408 D8 -1.66253 0.00015 0.00016 0.00000 0.00002 -1.66251 D9 1.22009 0.00079 0.06709 0.00000 0.06695 1.28704 D10 -1.70155 -0.00013 -0.01590 0.00000 -0.01620 -1.71775 Item Value Threshold Converged? Maximum Force 0.003161 0.000015 NO RMS Force 0.001000 0.000010 NO Maximum Displacement 0.047889 0.000060 NO RMS Displacement 0.029073 0.000040 NO Predicted change in Energy=-1.159147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002376 -2.228549 0.563099 2 16 0 -1.702141 -1.513093 -0.423037 3 16 0 -2.258175 0.304888 0.489424 4 16 0 -1.537935 1.912736 -0.670178 5 16 0 1.499000 1.917952 -0.673982 6 16 0 2.238925 0.325520 0.493117 7 16 0 1.710233 -1.504895 -0.411299 8 7 0 -0.019027 2.421527 -0.093195 9 1 0 -0.019957 2.947714 0.771150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095166 0.000000 3 S 3.396149 2.108746 0.000000 4 S 4.587350 3.438655 2.109170 0.000000 5 S 4.578616 4.699186 4.251101 3.036943 0.000000 6 S 3.395632 4.444303 4.497149 4.258778 2.108424 7 S 2.095209 3.412403 4.453636 4.722056 3.439405 8 N 4.696210 4.292190 3.135824 1.702604 1.701560 9 H 5.180491 4.914735 3.474697 2.335137 2.335818 6 7 8 9 6 S 0.000000 7 S 2.109005 0.000000 8 N 3.136137 4.302129 0.000000 9 H 3.472140 4.921125 1.011913 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.725789 2.235022 0.372058 2 16 0 1.150731 1.967148 -0.520488 3 16 0 2.195976 0.518967 0.600692 4 16 0 2.039195 -1.350976 -0.362288 5 16 0 -0.851714 -2.281359 -0.369678 6 16 0 -2.081332 -0.869913 0.600531 7 16 0 -2.097452 0.921328 -0.512617 8 7 0 0.724798 -2.230342 0.268535 9 1 0 0.852583 -2.631088 1.188882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7220773 0.7091368 0.3883050 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.9882381805 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931916 0.000155 -0.000473 -0.362673 Ang= 42.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965947 -0.000455 0.000304 0.258739 Ang= -29.99 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68307916 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002095 -0.000453739 -0.000101074 2 16 -0.000114688 -0.000109113 0.000285398 3 16 -0.000051050 0.000727636 -0.000801598 4 16 0.001427519 -0.000548485 0.000954319 5 16 -0.000971671 -0.000126617 0.000757734 6 16 0.000104976 0.000486641 -0.000723941 7 16 -0.000080520 0.000118760 0.000327203 8 7 -0.000437023 -0.001178937 -0.003232422 9 1 0.000124552 0.001083855 0.002534381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232422 RMS 0.000996722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727941 RMS 0.000721867 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 9 8 10 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01848 0.01894 0.05777 0.05826 Eigenvalues --- 0.09588 0.12933 0.13948 0.15918 0.21712 Eigenvalues --- 0.23841 0.24211 0.24345 0.24794 0.25363 Eigenvalues --- 0.25494 0.25689 0.26177 0.29426 0.35677 Eigenvalues --- 0.52902 RFO step: Lambda=-9.24859003D-05 EMin= 7.35794349D-03 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.01528267 RMS(Int)= 0.00026801 Iteration 2 RMS(Cart)= 0.00021309 RMS(Int)= 0.00010924 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95929 0.00009 0.00000 0.00019 0.00019 3.95948 R2 3.95937 0.00016 0.00000 0.00022 0.00020 3.95957 R3 3.98495 0.00009 0.00000 -0.00051 -0.00052 3.98444 R4 3.98575 -0.00065 0.00000 0.00026 0.00028 3.98603 R5 3.21746 -0.00132 -0.00001 -0.00842 -0.00842 3.20903 R6 3.98434 -0.00049 0.00001 0.00073 0.00073 3.98507 R7 3.21548 -0.00107 -0.00001 -0.00754 -0.00754 3.20794 R8 3.98544 0.00010 0.00000 -0.00049 -0.00050 3.98495 R9 1.91224 0.00273 0.00000 0.00382 0.00382 1.91605 A1 1.90319 -0.00068 0.00000 -0.00100 -0.00109 1.90210 A2 1.88100 0.00021 0.00000 0.00130 0.00130 1.88229 A3 1.90632 0.00059 0.00000 0.00385 0.00387 1.91019 A4 1.92423 0.00078 0.00002 0.00896 0.00897 1.93320 A5 1.92588 0.00026 0.00002 0.00778 0.00778 1.93366 A6 1.90726 0.00053 0.00001 0.00251 0.00248 1.90974 A7 1.88038 0.00066 0.00000 0.00271 0.00269 1.88307 A8 2.20406 -0.00070 0.00000 -0.00039 -0.00066 2.20340 A9 2.03089 0.00043 -0.00001 -0.00338 -0.00374 2.02715 A10 2.03338 0.00021 -0.00001 -0.00381 -0.00417 2.02921 D1 -1.59168 0.00043 -0.00004 0.01010 0.01007 -1.58161 D2 1.58190 -0.00016 -0.00009 0.01124 0.01114 1.59304 D3 1.72800 -0.00057 0.00008 -0.01623 -0.01618 1.71181 D4 -1.63299 0.00009 0.00005 -0.00846 -0.00844 -1.64144 D5 1.65270 0.00010 -0.00013 0.00254 0.00245 1.65515 D6 -1.29709 0.00047 0.00004 0.05141 0.05143 -1.24566 D7 1.64408 -0.00039 0.00010 -0.01763 -0.01748 1.62660 D8 -1.66251 0.00010 0.00000 0.01937 0.01934 -1.64316 D9 1.28704 -0.00025 -0.00017 -0.02952 -0.02964 1.25740 D10 -1.71775 0.00033 0.00004 -0.00482 -0.00471 -1.72246 Item Value Threshold Converged? Maximum Force 0.002728 0.000015 NO RMS Force 0.000722 0.000010 NO Maximum Displacement 0.039940 0.000060 NO RMS Displacement 0.015275 0.000040 NO Predicted change in Energy=-4.585864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002227 -2.225939 0.569229 2 16 0 -1.710456 -1.521074 -0.410576 3 16 0 -2.259651 0.307890 0.483256 4 16 0 -1.524948 1.906611 -0.680152 5 16 0 1.503831 1.930207 -0.667247 6 16 0 2.243519 0.327864 0.487067 7 16 0 1.700698 -1.497654 -0.418265 8 7 0 -0.016657 2.429315 -0.100896 9 1 0 -0.025262 2.926579 0.782684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095265 0.000000 3 S 3.397612 2.108473 0.000000 4 S 4.579431 3.443270 2.109316 0.000000 5 S 4.588816 4.723225 4.256684 3.028898 0.000000 6 S 3.398831 4.456260 4.503216 4.249257 2.108810 7 S 2.095316 3.411242 4.444895 4.697063 3.442525 8 N 4.703277 4.309342 3.142085 1.698146 1.697570 9 H 5.157010 4.903606 3.455384 2.330082 2.330918 6 7 8 9 6 S 0.000000 7 S 2.108743 0.000000 8 N 3.141686 4.297803 0.000000 9 H 3.462380 4.898474 1.013932 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.936941 2.156076 0.374893 2 16 0 2.177279 0.718319 -0.510854 3 16 0 1.990732 -1.066391 0.596246 4 16 0 0.624751 -2.351787 -0.368674 5 16 0 -2.156761 -1.152915 -0.357785 6 16 0 -2.139484 0.728120 0.595362 7 16 0 -0.955169 2.068964 -0.521032 8 7 0 -0.937877 -2.156016 0.266596 9 1 0 -1.087478 -2.514059 1.203337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7214379 0.7095080 0.3879648 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.0190424063 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935199 0.000043 0.000209 0.354124 Ang= 41.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2842.68308997 A.U. after 14 cycles NFock= 14 Conv=0.31D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060235 -0.000300896 0.000014956 2 16 0.000058543 0.000047596 0.000120252 3 16 0.000348342 0.000583385 -0.000514164 4 16 -0.001677062 -0.000692194 -0.000682696 5 16 0.001601400 -0.000924673 -0.000856020 6 16 -0.000410814 0.000540347 -0.000328354 7 16 0.000145835 -0.000182346 0.000085150 8 7 -0.000200672 0.000031199 0.001106440 9 1 0.000074193 0.000897580 0.001054436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677062 RMS 0.000682299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765215 RMS 0.000618410 Search for a local minimum. Step number 11 out of a maximum of 39 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 6 7 9 8 10 11 DE= -1.08D-05 DEPred=-4.59D-05 R= 2.36D-01 Trust test= 2.36D-01 RLast= 7.17D-02 DXMaxT set to 8.40D-01 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01230 0.01825 0.02163 0.05728 0.05903 Eigenvalues --- 0.09746 0.12973 0.13941 0.15810 0.22238 Eigenvalues --- 0.22739 0.24164 0.24348 0.24786 0.25293 Eigenvalues --- 0.25492 0.25870 0.26694 0.32996 0.35795 Eigenvalues --- 0.48438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.07321418D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58642 0.41358 Iteration 1 RMS(Cart)= 0.00780370 RMS(Int)= 0.00005546 Iteration 2 RMS(Cart)= 0.00005676 RMS(Int)= 0.00001745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95948 0.00012 -0.00008 0.00062 0.00055 3.96002 R2 3.95957 -0.00001 -0.00008 0.00051 0.00043 3.96000 R3 3.98444 0.00016 0.00021 0.00053 0.00075 3.98519 R4 3.98603 -0.00064 -0.00011 -0.00332 -0.00344 3.98259 R5 3.20903 0.00157 0.00348 -0.00014 0.00334 3.21237 R6 3.98507 -0.00046 -0.00030 -0.00252 -0.00282 3.98225 R7 3.20794 0.00177 0.00312 0.00059 0.00370 3.21164 R8 3.98495 0.00010 0.00020 0.00036 0.00056 3.98551 R9 1.91605 0.00136 -0.00158 0.00362 0.00205 1.91810 A1 1.90210 -0.00028 0.00045 -0.00042 0.00005 1.90215 A2 1.88229 0.00045 -0.00054 0.00246 0.00193 1.88422 A3 1.91019 0.00062 -0.00160 0.00223 0.00062 1.91081 A4 1.93320 -0.00053 -0.00371 -0.00035 -0.00407 1.92914 A5 1.93366 -0.00022 -0.00322 -0.00079 -0.00403 1.92963 A6 1.90974 0.00066 -0.00102 0.00219 0.00116 1.91090 A7 1.88307 -0.00003 -0.00111 0.00217 0.00105 1.88412 A8 2.20340 -0.00077 0.00027 -0.00354 -0.00325 2.20015 A9 2.02715 0.00052 0.00155 0.00325 0.00485 2.03200 A10 2.02921 0.00033 0.00172 0.00162 0.00339 2.03260 D1 -1.58161 0.00001 -0.00416 -0.00133 -0.00550 -1.58711 D2 1.59304 -0.00035 -0.00461 -0.00189 -0.00651 1.58654 D3 1.71181 0.00017 0.00669 -0.00311 0.00358 1.71539 D4 -1.64144 0.00017 0.00349 0.00491 0.00840 -1.63304 D5 1.65515 0.00020 -0.00101 0.00562 0.00459 1.65974 D6 -1.24566 -0.00030 -0.02127 -0.00146 -0.02275 -1.26841 D7 1.62660 0.00029 0.00723 -0.00031 0.00688 1.63348 D8 -1.64316 -0.00044 -0.00800 -0.00914 -0.01714 -1.66030 D9 1.25740 0.00008 0.01226 -0.00185 0.01038 1.26778 D10 -1.72246 0.00001 0.00195 0.00594 0.00787 -1.71459 Item Value Threshold Converged? Maximum Force 0.001765 0.000015 NO RMS Force 0.000618 0.000010 NO Maximum Displacement 0.013956 0.000060 NO RMS Displacement 0.007803 0.000040 NO Predicted change in Energy=-2.595648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002339 -2.226236 0.570090 2 16 0 -1.705624 -1.517649 -0.415868 3 16 0 -2.262898 0.308394 0.479870 4 16 0 -1.530537 1.910864 -0.676540 5 16 0 1.499153 1.924123 -0.673677 6 16 0 2.244600 0.328889 0.484049 7 16 0 1.706062 -1.502668 -0.412293 8 7 0 -0.018243 2.424119 -0.094100 9 1 0 -0.021554 2.933964 0.783569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095554 0.000000 3 S 3.400557 2.108870 0.000000 4 S 4.584691 3.442863 2.107498 0.000000 5 S 4.583981 4.709868 4.253737 3.029721 0.000000 6 S 3.400559 4.452396 4.507546 4.254559 2.107318 7 S 2.095542 3.411721 4.452925 4.711433 3.442968 8 N 4.697592 4.299806 3.137548 1.699912 1.699529 9 H 5.164669 4.908320 3.465469 2.335741 2.335786 6 7 8 9 6 S 0.000000 7 S 2.109041 0.000000 8 N 3.137627 4.300481 0.000000 9 H 3.465773 4.909017 1.015015 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.061555 2.350004 0.376331 2 16 0 1.665216 1.565910 -0.515188 3 16 0 2.257821 -0.127320 0.593471 4 16 0 1.564698 -1.872161 -0.363952 5 16 0 -1.463999 -1.950911 -0.364053 6 16 0 -2.248183 -0.245256 0.593333 7 16 0 -1.745353 1.477223 -0.514947 8 7 0 0.061380 -2.344853 0.273463 9 1 0 0.072026 -2.745864 1.205843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7214851 0.7092158 0.3878222 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.9000681612 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976318 -0.000131 -0.000102 -0.216339 Ang= -24.99 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312243 A.U. after 12 cycles NFock= 12 Conv=0.62D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012432 -0.000068826 0.000030018 2 16 -0.000028075 -0.000104423 0.000006066 3 16 0.000151547 0.000337377 -0.000229094 4 16 -0.000262482 -0.000372325 -0.000014428 5 16 0.000395854 -0.000330862 -0.000099364 6 16 -0.000157328 0.000281533 -0.000206191 7 16 0.000007052 -0.000070868 0.000021821 8 7 -0.000140286 0.000260589 0.000250882 9 1 0.000021287 0.000067806 0.000240290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395854 RMS 0.000197762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370313 RMS 0.000171869 Search for a local minimum. Step number 12 out of a maximum of 39 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 6 7 9 8 10 11 12 DE= -3.25D-05 DEPred=-2.60D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.4129D+00 1.0984D-01 Trust test= 1.25D+00 RLast= 3.66D-02 DXMaxT set to 8.40D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01256 0.01768 0.02244 0.05636 0.05720 Eigenvalues --- 0.09782 0.12977 0.13680 0.15703 0.18275 Eigenvalues --- 0.22231 0.24166 0.24349 0.24787 0.25156 Eigenvalues --- 0.25492 0.25807 0.26737 0.32072 0.35673 Eigenvalues --- 0.46149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.03730479D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34867 -0.19624 -0.15243 Iteration 1 RMS(Cart)= 0.00267767 RMS(Int)= 0.00001278 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96002 0.00002 0.00022 0.00006 0.00028 3.96030 R2 3.96000 0.00001 0.00018 0.00000 0.00018 3.96018 R3 3.98519 0.00009 0.00018 0.00020 0.00038 3.98557 R4 3.98259 -0.00031 -0.00116 -0.00129 -0.00244 3.98015 R5 3.21237 0.00025 -0.00012 0.00112 0.00100 3.21337 R6 3.98225 -0.00027 -0.00087 -0.00113 -0.00201 3.98025 R7 3.21164 0.00037 0.00014 0.00142 0.00156 3.21320 R8 3.98551 0.00008 0.00012 0.00010 0.00022 3.98573 R9 1.91810 0.00024 0.00130 -0.00064 0.00065 1.91875 A1 1.90215 -0.00015 -0.00015 -0.00025 -0.00041 1.90174 A2 1.88422 -0.00001 0.00087 -0.00039 0.00048 1.88471 A3 1.91081 0.00033 0.00081 0.00109 0.00190 1.91271 A4 1.92914 -0.00001 -0.00005 0.00028 0.00022 1.92936 A5 1.92963 -0.00010 -0.00022 -0.00001 -0.00023 1.92940 A6 1.91090 0.00032 0.00078 0.00099 0.00177 1.91267 A7 1.88412 0.00004 0.00078 -0.00029 0.00048 1.88460 A8 2.20015 -0.00032 -0.00123 -0.00137 -0.00264 2.19751 A9 2.03200 0.00017 0.00112 0.00014 0.00123 2.03323 A10 2.03260 0.00013 0.00055 -0.00002 0.00050 2.03310 D1 -1.58711 0.00005 -0.00038 0.00101 0.00063 -1.58648 D2 1.58654 -0.00003 -0.00057 0.00022 -0.00036 1.58618 D3 1.71539 -0.00003 -0.00122 -0.00027 -0.00149 1.71390 D4 -1.63304 -0.00003 0.00164 -0.00170 -0.00006 -1.63310 D5 1.65974 0.00004 0.00197 -0.00064 0.00133 1.66107 D6 -1.26841 0.00008 -0.00009 0.00648 0.00639 -1.26202 D7 1.63348 0.00002 -0.00027 0.00033 0.00007 1.63355 D8 -1.66030 -0.00003 -0.00303 0.00190 -0.00113 -1.66143 D9 1.26778 -0.00006 -0.00090 -0.00522 -0.00611 1.26167 D10 -1.71459 0.00000 0.00203 -0.00107 0.00096 -1.71363 Item Value Threshold Converged? Maximum Force 0.000370 0.000015 NO RMS Force 0.000172 0.000010 NO Maximum Displacement 0.007247 0.000060 NO RMS Displacement 0.002678 0.000040 NO Predicted change in Energy=-2.788052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002355 -2.225995 0.572217 2 16 0 -1.705568 -1.518602 -0.414975 3 16 0 -2.263027 0.309495 0.476926 4 16 0 -1.530017 1.911143 -0.677855 5 16 0 1.498840 1.924689 -0.675175 6 16 0 2.244517 0.330069 0.481315 7 16 0 1.705813 -1.503307 -0.411479 8 7 0 -0.018326 2.425497 -0.093278 9 1 0 -0.021287 2.930812 0.787404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095700 0.000000 3 S 3.401433 2.109072 0.000000 4 S 4.585494 3.444281 2.106204 0.000000 5 S 4.585154 4.710859 4.252979 3.028889 0.000000 6 S 3.401326 4.452426 4.507593 4.253303 2.106257 7 S 2.095639 3.411417 4.452775 4.711690 3.444348 8 N 4.698903 4.301882 3.137081 1.700442 1.700354 9 H 5.161349 4.907117 3.463105 2.337301 2.337137 6 7 8 9 6 S 0.000000 7 S 2.109159 0.000000 8 N 3.137106 4.302256 0.000000 9 H 3.462864 4.907301 1.015359 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.038309 2.351065 0.377744 2 16 0 1.680566 1.550459 -0.514699 3 16 0 2.256557 -0.150481 0.591295 4 16 0 1.545520 -1.887860 -0.363712 5 16 0 -1.482972 -1.936875 -0.363978 6 16 0 -2.250440 -0.223788 0.591345 7 16 0 -1.730405 1.495274 -0.514521 8 7 0 0.038188 -2.346117 0.276174 9 1 0 0.044433 -2.741873 1.211210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211786 0.7094498 0.3877278 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8769530414 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000053 -0.000004 0.004951 Ang= -0.57 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312573 A.U. after 11 cycles NFock= 11 Conv=0.59D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002302 0.000028820 0.000017779 2 16 0.000020636 -0.000115645 -0.000056944 3 16 0.000046674 0.000169150 -0.000012061 4 16 -0.000080067 -0.000101522 0.000030581 5 16 0.000125704 -0.000109033 0.000022888 6 16 -0.000051172 0.000165375 -0.000035336 7 16 -0.000025211 -0.000092012 -0.000044271 8 7 -0.000023325 0.000093983 0.000095845 9 1 -0.000010937 -0.000039116 -0.000018482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169150 RMS 0.000076456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121828 RMS 0.000051656 Search for a local minimum. Step number 13 out of a maximum of 39 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 6 7 9 8 10 11 12 13 DE= -3.30D-06 DEPred=-2.79D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.4129D+00 3.2199D-02 Trust test= 1.18D+00 RLast= 1.07D-02 DXMaxT set to 8.40D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01129 0.01761 0.02213 0.05704 0.05767 Eigenvalues --- 0.09879 0.12942 0.12992 0.15411 0.16091 Eigenvalues --- 0.22314 0.24350 0.24620 0.24861 0.25192 Eigenvalues --- 0.25493 0.25774 0.26727 0.31652 0.35644 Eigenvalues --- 0.49215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.99371368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40926 -0.50557 0.05587 0.04044 Iteration 1 RMS(Cart)= 0.00089910 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96030 -0.00002 0.00005 -0.00010 -0.00005 3.96025 R2 3.96018 -0.00001 0.00003 -0.00007 -0.00005 3.96014 R3 3.98557 0.00010 0.00010 0.00044 0.00055 3.98612 R4 3.98015 -0.00011 -0.00068 -0.00029 -0.00097 3.97918 R5 3.21337 0.00005 0.00043 -0.00004 0.00039 3.21376 R6 3.98025 -0.00012 -0.00058 -0.00037 -0.00095 3.97930 R7 3.21320 0.00008 0.00059 0.00001 0.00060 3.21380 R8 3.98573 0.00009 0.00006 0.00040 0.00046 3.98619 R9 1.91875 -0.00004 -0.00009 0.00011 0.00003 1.91878 A1 1.90174 -0.00001 -0.00013 -0.00011 -0.00024 1.90150 A2 1.88471 -0.00006 -0.00004 -0.00029 -0.00033 1.88438 A3 1.91271 0.00008 0.00056 0.00000 0.00056 1.91327 A4 1.92936 -0.00002 0.00012 -0.00011 0.00001 1.92937 A5 1.92940 -0.00004 -0.00002 -0.00001 -0.00003 1.92938 A6 1.91267 0.00008 0.00051 0.00006 0.00057 1.91324 A7 1.88460 -0.00003 -0.00001 -0.00020 -0.00022 1.88439 A8 2.19751 -0.00003 -0.00074 0.00018 -0.00055 2.19696 A9 2.03323 0.00000 0.00019 -0.00019 0.00000 2.03323 A10 2.03310 0.00002 0.00005 -0.00001 0.00004 2.03314 D1 -1.58648 -0.00001 0.00038 -0.00038 0.00000 -1.58649 D2 1.58618 0.00002 0.00003 0.00029 0.00032 1.58650 D3 1.71390 0.00001 -0.00030 0.00020 -0.00010 1.71380 D4 -1.63310 -0.00003 -0.00049 0.00005 -0.00044 -1.63354 D5 1.66107 0.00000 0.00000 -0.00002 -0.00001 1.66106 D6 -1.26202 0.00003 0.00273 0.00010 0.00282 -1.25920 D7 1.63355 0.00000 0.00007 -0.00012 -0.00005 1.63350 D8 -1.66143 0.00001 0.00041 -0.00003 0.00038 -1.66106 D9 1.26167 -0.00002 -0.00230 -0.00016 -0.00246 1.25921 D10 -1.71363 -0.00002 -0.00017 0.00001 -0.00016 -1.71379 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.002633 0.000060 NO RMS Displacement 0.000899 0.000040 NO Predicted change in Energy=-3.079583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002322 -2.225696 0.572983 2 16 0 -1.705548 -1.519048 -0.414783 3 16 0 -2.262586 0.309909 0.476301 4 16 0 -1.529869 1.911142 -0.678306 5 16 0 1.499027 1.924988 -0.675414 6 16 0 2.244178 0.330467 0.480638 7 16 0 1.705500 -1.503509 -0.411513 8 7 0 -0.018312 2.426127 -0.093331 9 1 0 -0.021414 2.929418 0.788525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095675 0.000000 3 S 3.401242 2.109362 0.000000 4 S 4.585494 3.444780 2.105691 0.000000 5 S 4.585499 4.711541 4.252606 3.028929 0.000000 6 S 3.401237 4.452282 4.506812 4.252660 2.105755 7 S 2.095615 3.411085 4.452236 4.711542 3.444832 8 N 4.699346 4.302848 3.136817 1.700650 1.700670 9 H 5.159673 4.906435 3.461526 2.337503 2.337464 6 7 8 9 6 S 0.000000 7 S 2.109402 0.000000 8 N 3.136892 4.302884 0.000000 9 H 3.461538 4.906441 1.015373 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.001976 2.351363 0.378350 2 16 0 1.704289 1.524879 -0.514644 3 16 0 2.253539 -0.185552 0.590868 4 16 0 1.516068 -1.911445 -0.363788 5 16 0 -1.512860 -1.913989 -0.363808 6 16 0 -2.253272 -0.189289 0.590867 7 16 0 -1.706795 1.522070 -0.514659 8 7 0 0.001976 -2.346881 0.276626 9 1 0 0.002260 -2.740412 1.212637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210610 0.7096065 0.3877335 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8886832481 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000026 0.000003 0.007720 Ang= -0.88 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312594 A.U. after 10 cycles NFock= 10 Conv=0.70D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006595 0.000022808 -0.000014950 2 16 0.000031994 -0.000074350 -0.000027275 3 16 -0.000007015 0.000085277 0.000017781 4 16 -0.000009873 -0.000018388 0.000034198 5 16 0.000008832 -0.000028403 0.000042676 6 16 -0.000003360 0.000090222 0.000004971 7 16 -0.000021820 -0.000065151 -0.000027662 8 7 0.000012470 0.000009068 0.000001662 9 1 -0.000004632 -0.000021083 -0.000031403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090222 RMS 0.000036202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072874 RMS 0.000024228 Search for a local minimum. Step number 14 out of a maximum of 39 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 6 7 9 8 10 11 12 13 14 DE= -2.07D-07 DEPred=-3.08D-07 R= 6.73D-01 Trust test= 6.73D-01 RLast= 4.31D-03 DXMaxT set to 8.40D-01 ITU= 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01108 0.01796 0.02222 0.05713 0.05766 Eigenvalues --- 0.09757 0.11134 0.12983 0.14407 0.15837 Eigenvalues --- 0.22258 0.23468 0.24350 0.24783 0.25493 Eigenvalues --- 0.25634 0.26459 0.26708 0.32702 0.35811 Eigenvalues --- 0.48977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.84738218D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64842 -0.84198 0.22431 -0.01760 -0.01315 Iteration 1 RMS(Cart)= 0.00019104 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96025 -0.00002 -0.00006 -0.00007 -0.00013 3.96012 R2 3.96014 -0.00001 -0.00005 -0.00003 -0.00008 3.96006 R3 3.98612 0.00007 0.00030 0.00025 0.00055 3.98667 R4 3.97918 -0.00003 -0.00026 -0.00011 -0.00036 3.97881 R5 3.21376 -0.00001 0.00005 0.00000 0.00006 3.21382 R6 3.97930 -0.00005 -0.00030 -0.00015 -0.00046 3.97884 R7 3.21380 -0.00001 0.00010 -0.00004 0.00006 3.21386 R8 3.98619 0.00007 0.00027 0.00022 0.00048 3.98667 R9 1.91878 -0.00004 0.00000 -0.00008 -0.00007 1.91870 A1 1.90150 0.00002 -0.00009 0.00014 0.00005 1.90155 A2 1.88438 -0.00002 -0.00023 0.00011 -0.00012 1.88426 A3 1.91327 -0.00001 0.00007 0.00001 0.00008 1.91334 A4 1.92937 0.00000 -0.00004 0.00011 0.00007 1.92944 A5 1.92938 0.00000 0.00001 0.00003 0.00003 1.92941 A6 1.91324 0.00000 0.00010 0.00000 0.00010 1.91334 A7 1.88439 -0.00002 -0.00016 0.00004 -0.00013 1.88426 A8 2.19696 0.00002 0.00004 0.00002 0.00006 2.19702 A9 2.03323 -0.00002 -0.00014 0.00000 -0.00014 2.03308 A10 2.03314 -0.00001 -0.00002 -0.00003 -0.00006 2.03308 D1 -1.58649 0.00000 -0.00016 0.00022 0.00006 -1.58643 D2 1.58650 0.00000 0.00023 -0.00029 -0.00006 1.58644 D3 1.71380 0.00000 0.00012 -0.00005 0.00006 1.71386 D4 -1.63354 0.00000 -0.00013 0.00003 -0.00010 -1.63364 D5 1.66106 -0.00001 -0.00009 -0.00022 -0.00031 1.66075 D6 -1.25920 0.00000 0.00057 -0.00013 0.00044 -1.25876 D7 1.63350 0.00000 -0.00006 0.00021 0.00015 1.63364 D8 -1.66106 0.00001 0.00019 0.00012 0.00031 -1.66074 D9 1.25921 0.00000 -0.00048 0.00004 -0.00044 1.25877 D10 -1.71379 0.00000 -0.00011 0.00000 -0.00011 -1.71390 Item Value Threshold Converged? Maximum Force 0.000073 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.000445 0.000060 NO RMS Displacement 0.000191 0.000040 NO Predicted change in Energy=-4.363943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002320 -2.225746 0.572941 2 16 0 -1.705525 -1.519223 -0.414811 3 16 0 -2.262402 0.310073 0.476368 4 16 0 -1.529903 1.911150 -0.678239 5 16 0 1.499096 1.924984 -0.675363 6 16 0 2.243942 0.330640 0.480691 7 16 0 1.705489 -1.503653 -0.411547 8 7 0 -0.018290 2.426303 -0.093468 9 1 0 -0.021427 2.929272 0.788528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095606 0.000000 3 S 3.401275 2.109653 0.000000 4 S 4.585528 3.444953 2.105498 0.000000 5 S 4.585538 4.711693 4.252445 3.029031 0.000000 6 S 3.401249 4.452214 4.506393 4.252415 2.105514 7 S 2.095571 3.411051 4.452207 4.711662 3.444960 8 N 4.699584 4.303162 3.136747 1.700680 1.700701 9 H 5.159578 4.906457 3.461158 2.337409 2.337426 6 7 8 9 6 S 0.000000 7 S 2.109657 0.000000 8 N 3.136743 4.303155 0.000000 9 H 3.461148 4.906448 1.015335 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000694 2.351397 0.378385 2 16 0 1.705992 1.523142 -0.514651 3 16 0 2.253146 -0.188279 0.590923 4 16 0 1.513933 -1.913144 -0.363816 5 16 0 -1.515099 -1.912244 -0.363836 6 16 0 -2.253247 -0.186922 0.590935 7 16 0 -1.705059 1.524166 -0.514650 8 7 0 -0.000705 -2.347080 0.276408 9 1 0 -0.000826 -2.740311 1.212503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210036 0.7096557 0.3877344 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8865467601 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000003 0.000567 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312602 A.U. after 9 cycles NFock= 9 Conv=0.62D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005104 0.000012788 -0.000014706 2 16 0.000022095 -0.000026421 -0.000007922 3 16 -0.000008017 0.000027829 0.000012512 4 16 -0.000000388 -0.000004540 0.000010196 5 16 -0.000006175 -0.000006893 0.000018119 6 16 0.000008090 0.000031408 0.000008797 7 16 -0.000017152 -0.000024595 -0.000010088 8 7 0.000005873 -0.000009461 -0.000015696 9 1 0.000000778 -0.000000117 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031408 RMS 0.000014519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025483 RMS 0.000010630 Search for a local minimum. Step number 15 out of a maximum of 39 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 6 7 9 8 10 11 12 13 14 15 DE= -7.81D-08 DEPred=-4.36D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.28D-03 DXMaxT set to 8.40D-01 ITU= 0 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01166 0.01784 0.02227 0.05707 0.05751 Eigenvalues --- 0.08060 0.09877 0.12995 0.13853 0.15710 Eigenvalues --- 0.19064 0.22416 0.24352 0.24776 0.25493 Eigenvalues --- 0.25763 0.26501 0.26709 0.32258 0.35716 Eigenvalues --- 0.47906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.51637 -0.55070 0.00340 0.03431 -0.00338 Iteration 1 RMS(Cart)= 0.00011029 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96012 -0.00002 -0.00007 -0.00006 -0.00013 3.95999 R2 3.96006 -0.00001 -0.00005 -0.00004 -0.00009 3.95997 R3 3.98667 0.00003 0.00026 0.00003 0.00029 3.98695 R4 3.97881 -0.00001 -0.00009 -0.00004 -0.00013 3.97868 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97884 -0.00001 -0.00015 -0.00003 -0.00018 3.97866 R7 3.21386 -0.00001 -0.00003 0.00000 -0.00003 3.21383 R8 3.98667 0.00003 0.00023 0.00005 0.00027 3.98695 R9 1.91870 0.00000 -0.00005 0.00005 -0.00001 1.91870 A1 1.90155 0.00001 0.00005 -0.00002 0.00003 1.90158 A2 1.88426 0.00000 -0.00006 0.00000 -0.00006 1.88420 A3 1.91334 -0.00002 -0.00004 -0.00006 -0.00010 1.91325 A4 1.92944 0.00000 0.00001 -0.00001 0.00001 1.92945 A5 1.92941 0.00001 0.00001 0.00003 0.00004 1.92945 A6 1.91334 -0.00002 -0.00002 -0.00007 -0.00009 1.91325 A7 1.88426 0.00000 -0.00007 0.00002 -0.00005 1.88421 A8 2.19702 0.00001 0.00012 -0.00001 0.00011 2.19713 A9 2.03308 -0.00001 -0.00009 0.00003 -0.00006 2.03303 A10 2.03308 -0.00001 -0.00003 -0.00001 -0.00005 2.03304 D1 -1.58643 0.00000 -0.00001 -0.00005 -0.00006 -1.58649 D2 1.58644 0.00000 -0.00005 0.00011 0.00005 1.58649 D3 1.71386 0.00000 0.00010 -0.00004 0.00006 1.71392 D4 -1.63364 0.00000 -0.00001 -0.00001 -0.00001 -1.63365 D5 1.66075 0.00000 -0.00018 0.00011 -0.00008 1.66067 D6 -1.25876 0.00000 -0.00014 0.00004 -0.00010 -1.25886 D7 1.63364 0.00000 0.00010 -0.00009 0.00000 1.63365 D8 -1.66074 0.00000 0.00013 -0.00006 0.00007 -1.66067 D9 1.25877 0.00000 0.00008 0.00001 0.00009 1.25885 D10 -1.71390 0.00000 -0.00005 0.00003 -0.00002 -1.71392 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000240 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-1.296460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002308 -2.225707 0.572851 2 16 0 -1.705491 -1.519241 -0.414871 3 16 0 -2.262389 0.310133 0.476495 4 16 0 -1.529943 1.911093 -0.678178 5 16 0 1.499126 1.924912 -0.675284 6 16 0 2.243943 0.330705 0.480800 7 16 0 1.705464 -1.503669 -0.411599 8 7 0 -0.018287 2.426248 -0.093521 9 1 0 -0.021431 2.929327 0.788408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095535 0.000000 3 S 3.401267 2.109805 0.000000 4 S 4.585410 3.444901 2.105427 0.000000 5 S 4.585406 4.711643 4.252424 3.029102 0.000000 6 S 3.401271 4.452253 4.506381 4.252420 2.105417 7 S 2.095525 3.410992 4.452241 4.711638 3.444891 8 N 4.699486 4.303117 3.136696 1.700680 1.700684 9 H 5.159594 4.906495 3.461121 2.337367 2.337378 6 7 8 9 6 S 0.000000 7 S 2.109802 0.000000 8 N 3.136691 4.303108 0.000000 9 H 3.461124 4.906490 1.015331 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000478 2.351329 0.378373 2 16 0 1.705810 1.523333 -0.514674 3 16 0 2.253151 -0.188132 0.591031 4 16 0 1.514160 -1.912925 -0.363854 5 16 0 -1.514943 -1.912301 -0.363858 6 16 0 -2.253230 -0.187219 0.591025 7 16 0 -1.705182 1.524025 -0.514665 8 7 0 -0.000480 -2.347047 0.276240 9 1 0 -0.000555 -2.740432 1.212266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210212 0.7096492 0.3877422 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8905533514 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312603 A.U. after 9 cycles NFock= 9 Conv=0.35D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001395 0.000001631 -0.000008519 2 16 0.000006523 -0.000001493 0.000003106 3 16 -0.000002674 0.000001034 0.000000041 4 16 0.000001231 -0.000001050 0.000001157 5 16 -0.000002836 0.000001286 0.000000676 6 16 0.000003189 0.000000677 0.000002250 7 16 -0.000005037 -0.000002714 0.000001027 8 7 0.000000090 -0.000000407 -0.000001281 9 1 0.000000908 0.000001037 0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008519 RMS 0.000002786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006273 RMS 0.000002389 Search for a local minimum. Step number 16 out of a maximum of 39 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 6 7 9 8 10 11 12 13 14 15 16 DE= -1.45D-08 DEPred=-1.30D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.65D-04 DXMaxT set to 8.40D-01 ITU= 0 0 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01107 0.01764 0.02214 0.05711 0.05795 Eigenvalues --- 0.07801 0.09919 0.13016 0.13620 0.15801 Eigenvalues --- 0.16894 0.22467 0.24352 0.24778 0.25490 Eigenvalues --- 0.25550 0.25903 0.26705 0.31524 0.35617 Eigenvalues --- 0.50602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15180 -0.14255 -0.06733 0.07158 -0.01348 Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95999 -0.00001 -0.00002 -0.00002 -0.00003 3.95995 R2 3.95997 0.00000 -0.00001 -0.00002 -0.00002 3.95994 R3 3.98695 0.00000 0.00002 0.00000 0.00002 3.98697 R4 3.97868 0.00000 0.00000 0.00000 0.00000 3.97868 R5 3.21382 0.00000 -0.00001 0.00000 0.00000 3.21382 R6 3.97866 0.00000 0.00000 0.00001 0.00000 3.97867 R7 3.21383 0.00000 -0.00002 0.00001 -0.00001 3.21382 R8 3.98695 0.00000 0.00002 0.00000 0.00003 3.98697 R9 1.91870 0.00000 0.00001 0.00000 0.00000 1.91870 A1 1.90158 0.00000 0.00001 0.00000 0.00001 1.90159 A2 1.88420 0.00000 0.00002 0.00001 0.00002 1.88422 A3 1.91325 0.00000 -0.00002 -0.00001 -0.00003 1.91322 A4 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A5 1.92945 0.00000 0.00001 0.00001 0.00001 1.92946 A6 1.91325 0.00000 -0.00002 0.00000 -0.00003 1.91322 A7 1.88421 0.00000 0.00001 0.00001 0.00002 1.88423 A8 2.19713 0.00000 0.00001 -0.00001 0.00001 2.19713 A9 2.03303 0.00000 0.00001 0.00000 0.00001 2.03303 A10 2.03304 0.00000 0.00000 0.00000 0.00000 2.03303 D1 -1.58649 0.00000 0.00000 0.00003 0.00003 -1.58646 D2 1.58649 0.00000 -0.00002 -0.00001 -0.00003 1.58646 D3 1.71392 0.00000 0.00000 0.00001 0.00000 1.71392 D4 -1.63365 0.00000 0.00002 -0.00003 -0.00001 -1.63366 D5 1.66067 0.00000 0.00000 -0.00002 -0.00002 1.66065 D6 -1.25886 0.00000 -0.00009 0.00002 -0.00007 -1.25893 D7 1.63365 0.00000 0.00001 0.00000 0.00001 1.63366 D8 -1.66067 0.00000 -0.00002 0.00005 0.00002 -1.66065 D9 1.25885 0.00000 0.00007 0.00001 0.00008 1.25894 D10 -1.71392 0.00000 0.00002 -0.00003 -0.00001 -1.71393 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-4.852509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002308 -2.225744 0.572798 2 16 0 -1.705485 -1.519238 -0.414867 3 16 0 -2.262391 0.310130 0.476531 4 16 0 -1.529942 1.911073 -0.678164 5 16 0 1.499125 1.924899 -0.675263 6 16 0 2.243941 0.330700 0.480838 7 16 0 1.705460 -1.503667 -0.411605 8 7 0 -0.018287 2.426247 -0.093527 9 1 0 -0.021429 2.929401 0.788360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095516 0.000000 3 S 3.401291 2.109815 0.000000 4 S 4.585406 3.444876 2.105426 0.000000 5 S 4.585407 4.711625 4.252424 3.029100 0.000000 6 S 3.401292 4.452250 4.506381 4.252418 2.105419 7 S 2.095512 3.410982 4.452245 4.711616 3.444873 8 N 4.699514 4.303109 3.136705 1.700678 1.700678 9 H 5.159705 4.906546 3.461175 2.337369 2.337371 6 7 8 9 6 S 0.000000 7 S 2.109816 0.000000 8 N 3.136700 4.303103 0.000000 9 H 3.461173 4.906542 1.015332 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000580 2.351345 0.378334 2 16 0 1.705870 1.523252 -0.514659 3 16 0 2.253145 -0.188239 0.591058 4 16 0 1.514075 -1.912974 -0.363867 5 16 0 -1.515025 -1.912226 -0.363864 6 16 0 -2.253237 -0.187129 0.591056 7 16 0 -1.705112 1.524092 -0.514659 8 7 0 -0.000581 -2.347059 0.276204 9 1 0 -0.000676 -2.740534 1.212194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210212 0.7096499 0.3877428 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8910154707 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312603 A.U. after 7 cycles NFock= 7 Conv=0.53D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000610 0.000000928 -0.000003162 2 16 0.000001992 -0.000000046 0.000000505 3 16 -0.000000173 -0.000000379 -0.000000336 4 16 -0.000000190 -0.000000106 0.000000229 5 16 -0.000000315 0.000000815 -0.000000695 6 16 0.000000693 -0.000001123 0.000000940 7 16 -0.000001343 -0.000000285 -0.000000252 8 7 -0.000000193 0.000000369 0.000001170 9 1 0.000000139 -0.000000172 0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002272 RMS 0.000000651 Search for a local minimum. Step number 17 out of a maximum of 39 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 6 7 9 8 10 11 12 13 14 15 16 17 DE= -3.69D-10 DEPred=-4.85D-10 R= 7.61D-01 Trust test= 7.61D-01 RLast= 1.44D-04 DXMaxT set to 8.40D-01 ITU= 0 0 0 0 1 1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01127 0.01883 0.02213 0.05715 0.05837 Eigenvalues --- 0.07831 0.10032 0.13016 0.13744 0.15000 Eigenvalues --- 0.15852 0.20783 0.22811 0.24362 0.24830 Eigenvalues --- 0.25497 0.26156 0.26725 0.31909 0.35657 Eigenvalues --- 0.49513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18349 -0.15554 -0.06047 0.04150 -0.00898 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95995 0.00000 -0.00001 -0.00001 -0.00001 3.95994 R2 3.95994 0.00000 0.00000 0.00000 -0.00001 3.95993 R3 3.98697 0.00000 0.00000 0.00000 0.00000 3.98697 R4 3.97868 0.00000 0.00000 0.00000 0.00000 3.97868 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97867 0.00000 0.00000 0.00000 0.00001 3.97867 R7 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R8 3.98697 0.00000 0.00000 0.00000 0.00000 3.98697 R9 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A1 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A2 1.88422 0.00000 0.00000 0.00000 0.00001 1.88423 A3 1.91322 0.00000 -0.00001 0.00000 0.00000 1.91322 A4 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A5 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A6 1.91322 0.00000 -0.00001 0.00000 -0.00001 1.91322 A7 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A8 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 A9 2.03303 0.00000 0.00000 0.00000 0.00000 2.03304 A10 2.03303 0.00000 0.00000 0.00000 0.00000 2.03303 D1 -1.58646 0.00000 0.00000 -0.00001 -0.00001 -1.58647 D2 1.58646 0.00000 0.00000 0.00000 0.00000 1.58646 D3 1.71392 0.00000 0.00000 0.00000 0.00000 1.71392 D4 -1.63366 0.00000 0.00000 0.00001 0.00001 -1.63366 D5 1.66065 0.00000 0.00000 0.00000 0.00000 1.66066 D6 -1.25893 0.00000 -0.00001 0.00001 0.00000 -1.25893 D7 1.63366 0.00000 0.00000 0.00001 0.00000 1.63366 D8 -1.66065 0.00000 0.00000 -0.00001 -0.00001 -1.66066 D9 1.25894 0.00000 0.00001 -0.00002 -0.00001 1.25893 D10 -1.71393 0.00000 0.00000 0.00001 0.00001 -1.71392 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-3.456101D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0955 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0955 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1098 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1054 -DE/DX = 0.0 ! ! R5 R(4,8) 1.7007 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1054 -DE/DX = 0.0 ! ! R7 R(5,8) 1.7007 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1098 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0153 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.953 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.9581 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.6195 -DE/DX = 0.0 ! ! A4 A(3,4,8) 110.55 -DE/DX = 0.0 ! ! A5 A(6,5,8) 110.55 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.6196 -DE/DX = 0.0 ! ! A7 A(1,7,6) 107.9583 -DE/DX = 0.0 ! ! A8 A(4,8,5) 125.8865 -DE/DX = 0.0 ! ! A9 A(4,8,9) 116.4842 -DE/DX = 0.0 ! ! A10 A(5,8,9) 116.4843 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -90.8975 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 90.8977 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 98.2006 -DE/DX = 0.0 ! ! D4 D(2,3,4,8) -93.602 -DE/DX = 0.0 ! ! D5 D(3,4,8,5) 95.1484 -DE/DX = 0.0 ! ! D6 D(3,4,8,9) -72.1316 -DE/DX = 0.0 ! ! D7 D(8,5,6,7) 93.6017 -DE/DX = 0.0 ! ! D8 D(6,5,8,4) -95.1482 -DE/DX = 0.0 ! ! D9 D(6,5,8,9) 72.1317 -DE/DX = 0.0 ! ! D10 D(5,6,7,1) -98.2008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002308 -2.225744 0.572798 2 16 0 -1.705485 -1.519238 -0.414867 3 16 0 -2.262391 0.310130 0.476531 4 16 0 -1.529942 1.911073 -0.678164 5 16 0 1.499125 1.924899 -0.675263 6 16 0 2.243941 0.330700 0.480838 7 16 0 1.705460 -1.503667 -0.411605 8 7 0 -0.018287 2.426247 -0.093527 9 1 0 -0.021429 2.929401 0.788360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095516 0.000000 3 S 3.401291 2.109815 0.000000 4 S 4.585406 3.444876 2.105426 0.000000 5 S 4.585407 4.711625 4.252424 3.029100 0.000000 6 S 3.401292 4.452250 4.506381 4.252418 2.105419 7 S 2.095512 3.410982 4.452245 4.711616 3.444873 8 N 4.699514 4.303109 3.136705 1.700678 1.700678 9 H 5.159705 4.906546 3.461175 2.337369 2.337371 6 7 8 9 6 S 0.000000 7 S 2.109816 0.000000 8 N 3.136700 4.303103 0.000000 9 H 3.461173 4.906542 1.015332 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000580 2.351345 0.378334 2 16 0 1.705870 1.523252 -0.514659 3 16 0 2.253145 -0.188239 0.591058 4 16 0 1.514075 -1.912974 -0.363867 5 16 0 -1.515025 -1.912226 -0.363864 6 16 0 -2.253237 -0.187129 0.591056 7 16 0 -1.705112 1.524092 -0.514659 8 7 0 -0.000581 -2.347059 0.276204 9 1 0 -0.000676 -2.740534 1.212194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210212 0.7096499 0.3877428 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95505 -88.95505 -88.93841 -88.93646 -88.93646 Alpha occ. eigenvalues -- -88.93278 -88.93277 -14.42115 -8.01231 -8.01229 Alpha occ. eigenvalues -- -8.00022 -7.99842 -7.99838 -7.99517 -7.99515 Alpha occ. eigenvalues -- -5.97854 -5.97854 -5.97405 -5.97404 -5.96565 Alpha occ. eigenvalues -- -5.96565 -5.96529 -5.96339 -5.96339 -5.96156 Alpha occ. eigenvalues -- -5.96012 -5.96011 -5.95979 -5.95978 -5.95627 Alpha occ. eigenvalues -- -5.95626 -5.95410 -5.95228 -5.95227 -5.94932 Alpha occ. eigenvalues -- -5.94931 -0.96658 -0.86006 -0.84231 -0.77902 Alpha occ. eigenvalues -- -0.77107 -0.67148 -0.66290 -0.60241 -0.51724 Alpha occ. eigenvalues -- -0.49150 -0.44957 -0.44051 -0.40507 -0.39033 Alpha occ. eigenvalues -- -0.38475 -0.37386 -0.34609 -0.30172 -0.28860 Alpha occ. eigenvalues -- -0.28857 -0.27872 -0.27540 -0.27222 -0.26732 Alpha virt. eigenvalues -- -0.09427 -0.08755 -0.06508 -0.04313 -0.04107 Alpha virt. eigenvalues -- -0.03976 -0.02721 0.04196 0.09120 0.20330 Alpha virt. eigenvalues -- 0.25556 0.26426 0.27074 0.27128 0.27962 Alpha virt. eigenvalues -- 0.28195 0.29456 0.30710 0.31767 0.32149 Alpha virt. eigenvalues -- 0.33243 0.33277 0.34366 0.35950 0.37578 Alpha virt. eigenvalues -- 0.37592 0.38930 0.39396 0.40597 0.40731 Alpha virt. eigenvalues -- 0.42698 0.44045 0.45246 0.47318 0.48324 Alpha virt. eigenvalues -- 0.49443 0.52704 0.55610 0.58990 0.62286 Alpha virt. eigenvalues -- 0.62476 0.62923 0.64357 0.64882 0.64973 Alpha virt. eigenvalues -- 0.69264 0.69472 0.71191 0.71800 0.72864 Alpha virt. eigenvalues -- 0.73016 0.73464 0.76871 0.77166 0.77363 Alpha virt. eigenvalues -- 0.79328 0.80303 0.81450 0.82751 0.85284 Alpha virt. eigenvalues -- 0.88078 0.90318 0.91065 0.91143 0.92331 Alpha virt. eigenvalues -- 0.92770 0.94133 0.98055 1.03406 1.08430 Alpha virt. eigenvalues -- 1.13455 1.14795 1.16903 1.17870 1.18534 Alpha virt. eigenvalues -- 1.20268 1.24603 1.56476 1.79109 2.10611 Alpha virt. eigenvalues -- 2.11799 2.25066 2.50616 2.58082 3.24082 Alpha virt. eigenvalues -- 3.70046 3.73752 3.77096 3.87719 3.88492 Alpha virt. eigenvalues -- 3.89827 3.92990 3.94925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.968037 0.071991 -0.053267 -0.000746 -0.000746 -0.053267 2 S 0.071991 15.984911 0.051923 -0.047944 0.005338 -0.001823 3 S -0.053267 0.051923 16.017024 0.066052 -0.003339 0.007310 4 S -0.000746 -0.047944 0.066052 15.708457 -0.044810 -0.003339 5 S -0.000746 0.005338 -0.003339 -0.044810 15.708458 0.066051 6 S -0.053267 -0.001823 0.007310 -0.003339 0.066051 16.017027 7 S 0.071991 -0.055894 -0.001823 0.005339 -0.047944 0.051921 8 N 0.001278 0.000811 -0.036858 0.132431 0.132430 -0.036858 9 H 0.000041 -0.000146 0.000025 -0.042038 -0.042038 0.000025 7 8 9 1 S 0.071991 0.001278 0.000041 2 S -0.055894 0.000811 -0.000146 3 S -0.001823 -0.036858 0.000025 4 S 0.005339 0.132431 -0.042038 5 S -0.047944 0.132430 -0.042038 6 S 0.051921 -0.036858 0.000025 7 S 15.984914 0.000811 -0.000147 8 N 0.000811 7.116945 0.341275 9 H -0.000147 0.341275 0.426200 Mulliken charges: 1 1 S -0.005311 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226601 6 S -0.047047 7 S -0.009167 8 N -0.652265 9 H 0.316803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.005311 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226601 6 S -0.047047 7 S -0.009167 8 N -0.335463 Electronic spatial extent (au): = 2659.0034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -1.5166 Z= 0.9848 Tot= 1.8083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7752 YY= -93.8530 ZZ= -96.7838 XY= 0.0015 XZ= -0.0009 YZ= -3.4496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9712 YY= 2.9510 ZZ= 0.0202 XY= 0.0015 XZ= -0.0009 YZ= -3.4496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -18.4329 ZZZ= 4.0348 XYY= -0.0042 XXY= -0.6954 XXZ= -3.6572 XZZ= -0.0019 YZZ= -7.9368 YYZ= 9.9211 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1749.8421 YYYY= -1666.9970 ZZZZ= -262.7017 XXXY= 0.0010 XXXZ= 0.0040 YYYX= 0.0174 YYYZ= -27.2708 ZZZX= -0.0033 ZZZY= -13.2237 XXYY= -580.5349 XXZZ= -325.5608 YYZZ= -300.6599 XXYZ= 5.4737 YYXZ= -0.0095 ZZXY= 0.0057 N-N= 1.068891015471D+03 E-N=-8.889134087336D+03 KE= 2.833526515906D+03 1\1\GINC-CX1-27-16-1\FOpt\RB3LYP\6-31G(d,p)\H1N1S7\SCAN-USER-1\19-Nov- 2013\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 in t=ultrafine\\S7NH Optimisation Hout\\0,1\S,0.0023075097,-2.2257439849, 0.572797818\S,-1.7054853032,-1.5192381694,-0.4148665434\S,-2.262391028 3,0.310129918,0.4765306458\S,-1.5299418624,1.911072552,-0.678164098\S, 1.499125417,1.9248985051,-0.6752634084\S,2.2439414435,0.3307004269,0.4 808379271\S,1.7054595791,-1.5036672709,-0.4116047249\N,-0.0182867833,2 .4262468154,-0.0935271372\H,-0.0214289721,2.9294012077,0.788359521\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-2842.683126\RMSD=5.261e-10\RMSF=9 .779e-07\Dipole=-0.0032128,0.6389359,0.3129015\Quadrupole=-2.208865,2. 7746684,-0.5658034,-0.0248709,-0.0117514,2.2304158\PG=C01 [X(H1N1S7)]\ \@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 19 minutes 16.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:45:41 2013.