Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83596/Gau-20024.inp" -scrdir="/home/scan-user-1/run/83596/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20025. 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.5771082.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 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=4,6=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=4,6=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 6311G Optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.00074 -2.35134 0.37833 S -1.70597 -1.52313 -0.51466 S -2.25314 0.18839 0.59106 S -1.51394 1.91308 -0.36387 S 1.51516 1.91212 -0.36387 S 2.25326 0.18697 0.59106 S 1.705 -1.52421 -0.51466 N 0.00074 2.34706 0.27621 H 0.00087 2.74053 1.2122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0955 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) 2.1054 estimate D2E/DX2 ! ! R5 R(4,8) 1.7007 estimate D2E/DX2 ! ! R6 R(5,6) 2.1054 estimate D2E/DX2 ! ! R7 R(5,8) 1.7007 estimate D2E/DX2 ! ! R8 R(6,7) 2.1098 estimate D2E/DX2 ! ! R9 R(8,9) 1.0153 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.9531 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.9584 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.6193 estimate D2E/DX2 ! ! A4 A(3,4,8) 110.5501 estimate D2E/DX2 ! ! A5 A(6,5,8) 110.5502 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.6192 estimate D2E/DX2 ! ! A7 A(1,7,6) 107.9585 estimate D2E/DX2 ! ! A8 A(4,8,5) 125.8863 estimate D2E/DX2 ! ! A9 A(4,8,9) 116.4844 estimate D2E/DX2 ! ! A10 A(5,8,9) 116.4842 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -90.8977 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 90.8981 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 98.2003 estimate D2E/DX2 ! ! D4 D(2,3,4,8) -93.6019 estimate D2E/DX2 ! ! D5 D(3,4,8,5) 95.1486 estimate D2E/DX2 ! ! D6 D(3,4,8,9) -72.1311 estimate D2E/DX2 ! ! D7 D(8,5,6,7) 93.6014 estimate D2E/DX2 ! ! D8 D(6,5,8,4) -95.1485 estimate D2E/DX2 ! ! D9 D(6,5,8,9) 72.1312 estimate D2E/DX2 ! ! D10 D(5,6,7,1) -98.2006 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 -0.000742 -2.351337 0.378332 2 16 0 -1.705972 -1.523133 -0.514655 3 16 0 -2.253137 0.188392 0.591057 4 16 0 -1.513943 1.913075 -0.363868 5 16 0 1.515157 1.912119 -0.363865 6 16 0 2.253259 0.186971 0.591056 7 16 0 1.705000 -1.524208 -0.514660 8 7 0 0.000742 2.347057 0.276207 9 1 0 0.000866 2.740527 1.212199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095509 0.000000 3 S 3.401288 2.109812 0.000000 4 S 4.585395 3.444871 2.105427 0.000000 5 S 4.585397 4.711620 4.252429 3.029100 0.000000 6 S 3.401291 4.452254 4.506396 4.252426 2.105423 7 S 2.095503 3.410972 4.452242 4.711608 3.444869 8 N 4.699504 4.303104 3.136708 1.700678 1.700681 9 H 5.159691 4.906538 3.461176 2.337373 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109817 0.000000 8 N 3.136708 4.303099 0.000000 9 H 3.461176 4.906534 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 -0.000696 -2.351337 0.378332 2 16 0 -1.705942 -1.523166 -0.514655 3 16 0 -2.253141 0.188348 0.591057 4 16 0 -1.513981 1.913045 -0.363868 5 16 0 1.515119 1.912149 -0.363865 6 16 0 2.253255 0.187015 0.591056 7 16 0 1.705030 -1.524175 -0.514660 8 7 0 0.000696 2.347057 0.276207 9 1 0 0.000812 2.740527 1.212199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210238 0.7096490 0.3877432 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8916623656 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= 206 RedAO= T EigKep= 1.60D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=232431084. 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) = -2842.87150328 A.U. after 16 cycles NFock= 16 Conv=0.85D-09 -V/T= 2.0013 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92666 -88.92666 -88.91594 -88.91425 -88.91425 Alpha occ. eigenvalues -- -88.91092 -88.91092 -14.39770 -8.00866 -8.00863 Alpha occ. eigenvalues -- -7.99957 -7.99792 -7.99788 -7.99484 -7.99482 Alpha occ. eigenvalues -- -5.97383 -5.97382 -5.96938 -5.96938 -5.96398 Alpha occ. eigenvalues -- -5.96224 -5.96223 -5.96093 -5.96093 -5.96011 Alpha occ. eigenvalues -- -5.95914 -5.95914 -5.95850 -5.95850 -5.95516 Alpha occ. eigenvalues -- -5.95516 -5.95253 -5.95087 -5.95087 -5.94810 Alpha occ. eigenvalues -- -5.94810 -0.97261 -0.86591 -0.84848 -0.78504 Alpha occ. eigenvalues -- -0.77733 -0.67728 -0.66897 -0.60827 -0.52341 Alpha occ. eigenvalues -- -0.49785 -0.45526 -0.44666 -0.41055 -0.39573 Alpha occ. eigenvalues -- -0.39019 -0.37903 -0.35132 -0.30748 -0.29413 Alpha occ. eigenvalues -- -0.29375 -0.28440 -0.28065 -0.27810 -0.27240 Alpha virt. eigenvalues -- -0.09880 -0.09154 -0.06974 -0.05034 -0.04812 Alpha virt. eigenvalues -- -0.04650 -0.03442 0.02700 0.05010 0.12283 Alpha virt. eigenvalues -- 0.13181 0.13359 0.13584 0.13757 0.13955 Alpha virt. eigenvalues -- 0.14596 0.15934 0.16285 0.16751 0.17061 Alpha virt. eigenvalues -- 0.18176 0.20599 0.20752 0.21174 0.21222 Alpha virt. eigenvalues -- 0.23352 0.23448 0.24673 0.25393 0.26853 Alpha virt. eigenvalues -- 0.32376 0.37578 0.48622 0.49614 0.51541 Alpha virt. eigenvalues -- 0.54260 0.54392 0.55391 0.57313 0.58070 Alpha virt. eigenvalues -- 0.58228 0.60552 0.61799 0.61920 0.63029 Alpha virt. eigenvalues -- 0.63678 0.63766 0.65124 0.66414 0.66622 Alpha virt. eigenvalues -- 0.69513 0.71054 0.71613 0.73872 0.74426 Alpha virt. eigenvalues -- 0.74668 0.76124 0.77067 0.77389 0.81355 Alpha virt. eigenvalues -- 0.82783 0.85252 0.86120 0.86367 0.87021 Alpha virt. eigenvalues -- 0.87572 0.89385 0.89933 0.92631 0.98657 Alpha virt. eigenvalues -- 1.02257 1.04645 1.04786 1.05699 1.05921 Alpha virt. eigenvalues -- 1.06188 1.11481 1.31465 1.48937 1.50520 Alpha virt. eigenvalues -- 1.51130 1.51595 1.52238 1.52921 1.56588 Alpha virt. eigenvalues -- 1.58060 1.61628 1.62601 1.64340 1.65218 Alpha virt. eigenvalues -- 1.67248 1.69070 1.69509 1.71583 1.74807 Alpha virt. eigenvalues -- 1.79056 1.82416 1.82949 1.84000 1.84977 Alpha virt. eigenvalues -- 1.91793 2.11786 2.27235 2.35154 2.45302 Alpha virt. eigenvalues -- 2.49108 2.88153 3.66506 3.86151 4.31063 Alpha virt. eigenvalues -- 7.36900 7.57374 7.60289 7.62690 7.68781 Alpha virt. eigenvalues -- 7.70438 7.73078 17.12272 17.12354 17.12511 Alpha virt. eigenvalues -- 17.14240 17.16034 17.16565 17.17447 17.19978 Alpha virt. eigenvalues -- 17.21253 17.21966 17.22903 17.24221 17.24693 Alpha virt. eigenvalues -- 17.26412 17.26847 17.29260 17.31348 17.31498 Alpha virt. eigenvalues -- 17.34759 17.34779 17.35960 35.31922 188.47992 Alpha virt. eigenvalues -- 188.70700 188.73372 188.76875 188.83956 188.85876 Alpha virt. eigenvalues -- 188.87503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.037113 0.032857 -0.051072 -0.000679 -0.000679 -0.051071 2 S 0.032857 16.052895 0.018081 -0.047678 0.005479 -0.001511 3 S -0.051072 0.018081 16.076479 0.031849 -0.000668 0.003018 4 S -0.000679 -0.047678 0.031849 15.780585 -0.072414 -0.000668 5 S -0.000679 0.005479 -0.000668 -0.072414 15.780586 0.031849 6 S -0.051071 -0.001511 0.003018 -0.000668 0.031849 16.076479 7 S 0.032858 -0.051796 -0.001511 0.005479 -0.047679 0.018081 8 N 0.001519 0.001854 -0.035758 0.148919 0.148918 -0.035758 9 H 0.000377 -0.000801 -0.001837 -0.062766 -0.062766 -0.001837 7 8 9 1 S 0.032858 0.001519 0.000377 2 S -0.051796 0.001854 -0.000801 3 S -0.001511 -0.035758 -0.001837 4 S 0.005479 0.148919 -0.062766 5 S -0.047679 0.148918 -0.062766 6 S 0.018081 -0.035758 -0.001837 7 S 16.052895 0.001854 -0.000801 8 N 0.001854 7.062108 0.340347 9 H -0.000801 0.340347 0.493681 Mulliken charges: 1 1 S -0.001223 2 S -0.009380 3 S -0.038582 4 S 0.217373 5 S 0.217373 6 S -0.038582 7 S -0.009380 8 N -0.634004 9 H 0.296405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.001223 2 S -0.009380 3 S -0.038582 4 S 0.217373 5 S 0.217373 6 S -0.038582 7 S -0.009380 8 N -0.337599 Electronic spatial extent (au): = 2663.7777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 1.4612 Z= 0.9192 Tot= 1.7263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.0909 YY= -96.1975 ZZ= -98.5489 XY= 0.0018 XZ= 0.0010 YZ= 3.2898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1452 YY= 2.7483 ZZ= 0.3969 XY= 0.0018 XZ= 0.0010 YZ= 3.2898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 18.5677 ZZZ= 3.9008 XYY= 0.0051 XXY= 0.6404 XXZ= -4.0176 XZZ= 0.0023 YZZ= 7.8050 YYZ= 9.4824 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.1397 YYYY= -1720.8495 ZZZZ= -282.6120 XXXY= 0.0017 XXXZ= -0.0052 YYYX= 0.0219 YYYZ= 24.8320 ZZZX= 0.0040 ZZZY= 13.3925 XXYY= -599.6809 XXZZ= -335.2835 YYZZ= -309.4064 XXYZ= -6.1253 YYXZ= 0.0111 ZZXY= 0.0072 N-N= 1.068891662366D+03 E-N=-8.895220077323D+03 KE= 2.839095151811D+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 -0.000001274 -0.002182560 0.002238709 2 16 -0.001523994 -0.001087246 -0.002496150 3 16 -0.001287589 -0.000069924 0.002795762 4 16 0.001993690 0.003275096 -0.001111841 5 16 -0.001992386 0.003276882 -0.001111898 6 16 0.001287117 -0.000071709 0.002795627 7 16 0.001524365 -0.001087536 -0.002496268 8 7 0.000000250 -0.001636961 0.001458112 9 1 -0.000000179 -0.000416042 -0.002072053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276882 RMS 0.001819222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777220 RMS 0.001364130 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 --- 0.00613 0.00651 0.01375 0.05680 0.05872 Eigenvalues --- 0.09233 0.12740 0.14193 0.15940 0.23576 Eigenvalues --- 0.24345 0.24540 0.24789 0.24860 0.24997 Eigenvalues --- 0.25000 0.25524 0.25584 0.35468 0.35677 Eigenvalues --- 0.45091 RFO step: Lambda=-2.44609131D-04 EMin= 6.13480452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00861292 RMS(Int)= 0.00009939 Iteration 2 RMS(Cart)= 0.00006725 RMS(Int)= 0.00006134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95994 0.00252 0.00000 0.01065 0.01064 3.97058 R2 3.95993 0.00252 0.00000 0.01065 0.01064 3.97057 R3 3.98697 0.00261 0.00000 0.01088 0.01088 3.99785 R4 3.97868 0.00278 0.00000 0.01080 0.01081 3.98949 R5 3.21382 -0.00142 0.00000 -0.00458 -0.00457 3.20925 R6 3.97867 0.00278 0.00000 0.01081 0.01081 3.98948 R7 3.21382 -0.00142 0.00000 -0.00458 -0.00457 3.20925 R8 3.98698 0.00261 0.00000 0.01088 0.01088 3.99786 R9 1.91870 -0.00207 0.00000 -0.00459 -0.00459 1.91411 A1 1.90159 -0.00029 0.00000 0.00042 0.00039 1.90198 A2 1.88423 -0.00042 0.00000 0.00052 0.00053 1.88476 A3 1.91322 0.00025 0.00000 0.00009 0.00010 1.91332 A4 1.92946 -0.00050 0.00000 -0.00663 -0.00661 1.92285 A5 1.92946 -0.00050 0.00000 -0.00663 -0.00661 1.92285 A6 1.91322 0.00025 0.00000 0.00009 0.00011 1.91332 A7 1.88423 -0.00042 0.00000 0.00052 0.00052 1.88475 A8 2.19713 0.00074 0.00000 0.00265 0.00250 2.19963 A9 2.03304 -0.00026 0.00000 0.00198 0.00178 2.03482 A10 2.03303 -0.00026 0.00000 0.00198 0.00178 2.03481 D1 -1.58646 0.00041 0.00000 0.00666 0.00666 -1.57981 D2 1.58647 -0.00041 0.00000 -0.00668 -0.00668 1.57979 D3 1.71392 0.00029 0.00000 0.00182 0.00181 1.71573 D4 -1.63366 -0.00015 0.00000 -0.00228 -0.00231 -1.63597 D5 1.66066 0.00080 0.00000 0.01099 0.01102 1.67167 D6 -1.25892 -0.00039 0.00000 -0.02548 -0.02549 -1.28442 D7 1.63365 0.00015 0.00000 0.00231 0.00234 1.63599 D8 -1.66065 -0.00080 0.00000 -0.01101 -0.01103 -1.67169 D9 1.25893 0.00039 0.00000 0.02546 0.02548 1.28440 D10 -1.71392 -0.00029 0.00000 -0.00181 -0.00179 -1.71572 Item Value Threshold Converged? Maximum Force 0.002777 0.000015 NO RMS Force 0.001364 0.000010 NO Maximum Displacement 0.024362 0.000060 NO RMS Displacement 0.008624 0.000040 NO Predicted change in Energy=-1.229307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000745 -2.363417 0.373299 2 16 0 -1.710783 -1.527081 -0.516137 3 16 0 -2.252587 0.189153 0.595900 4 16 0 -1.512759 1.918223 -0.363218 5 16 0 1.513960 1.917255 -0.363232 6 16 0 2.252703 0.187732 0.595900 7 16 0 1.709826 -1.528174 -0.516128 8 7 0 0.000739 2.342353 0.279840 9 1 0 0.000876 2.753419 1.205581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.101138 0.000000 3 S 3.411151 2.115571 0.000000 4 S 4.600118 3.454377 2.111146 0.000000 5 S 4.600104 4.720784 4.253604 3.026719 0.000000 6 S 3.411149 4.459420 4.505289 4.253611 2.111143 7 S 2.101134 3.420609 4.459432 4.720814 3.454377 8 N 4.706698 4.305277 3.132673 1.698259 1.698261 9 H 5.184081 4.921053 3.467745 2.334474 2.334474 6 7 8 9 6 S 0.000000 7 S 2.115575 0.000000 8 N 3.132671 4.305291 0.000000 9 H 3.467735 4.921060 1.012902 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 0.006457 -2.361744 0.375303 2 16 0 -1.706120 -1.531591 -0.515039 3 16 0 -2.253158 0.184187 0.595139 4 16 0 -1.518603 1.914465 -0.365852 5 16 0 1.508105 1.922726 -0.365865 6 16 0 2.252115 0.196504 0.595140 7 16 0 1.714477 -1.522253 -0.515028 8 7 0 -0.006408 2.343905 0.276746 9 1 0 -0.007528 2.755971 1.202041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7169799 0.7086572 0.3864736 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1067.0197866579 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 0.000000 -0.001515 Ang= -0.17 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=232431084. 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) = -2842.87167595 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.0013 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 0.000000100 -0.000670147 0.001071007 2 16 -0.000580014 -0.000320416 -0.001157733 3 16 -0.000704485 -0.000441175 0.001440446 4 16 0.001392338 0.001665433 -0.000563580 5 16 -0.001390286 0.001666995 -0.000563355 6 16 0.000704790 -0.000441160 0.001439775 7 16 0.000578918 -0.000321086 -0.001157031 8 7 -0.000001298 -0.001206083 -0.000275543 9 1 -0.000000064 0.000067638 -0.000233986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666995 RMS 0.000909448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451069 RMS 0.000617211 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.73D-04 DEPred=-1.23D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 5.0454D-01 1.5026D-01 Trust test= 1.40D+00 RLast= 5.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00651 0.01303 0.05619 0.05695 Eigenvalues --- 0.08611 0.12740 0.14259 0.15958 0.16600 Eigenvalues --- 0.23678 0.24344 0.24764 0.24789 0.24998 Eigenvalues --- 0.25245 0.25525 0.25660 0.34894 0.35677 Eigenvalues --- 0.45941 RFO step: Lambda=-5.41033294D-05 EMin= 6.01929113D-03 Quartic linear search produced a step of 0.71645. Iteration 1 RMS(Cart)= 0.02228921 RMS(Int)= 0.00034119 Iteration 2 RMS(Cart)= 0.00032426 RMS(Int)= 0.00021353 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97058 0.00099 0.00762 0.00146 0.00906 3.97964 R2 3.97057 0.00099 0.00762 0.00146 0.00906 3.97963 R3 3.99785 0.00091 0.00780 0.00098 0.00877 4.00662 R4 3.98949 0.00145 0.00774 0.00458 0.01233 4.00182 R5 3.20925 -0.00102 -0.00328 -0.00272 -0.00598 3.20327 R6 3.98948 0.00145 0.00774 0.00458 0.01233 4.00182 R7 3.20925 -0.00102 -0.00328 -0.00272 -0.00597 3.20327 R8 3.99786 0.00091 0.00779 0.00099 0.00877 4.00663 R9 1.91411 -0.00019 -0.00329 0.00158 -0.00171 1.91239 A1 1.90198 -0.00006 0.00028 -0.00146 -0.00135 1.90062 A2 1.88476 -0.00032 0.00038 -0.00325 -0.00299 1.88177 A3 1.91332 -0.00028 0.00007 -0.00312 -0.00310 1.91022 A4 1.92285 -0.00014 -0.00474 0.00037 -0.00437 1.91849 A5 1.92285 -0.00014 -0.00474 0.00038 -0.00436 1.91849 A6 1.91332 -0.00028 0.00008 -0.00312 -0.00310 1.91022 A7 1.88475 -0.00031 0.00037 -0.00322 -0.00297 1.88178 A8 2.19963 0.00036 0.00179 0.00197 0.00313 2.20276 A9 2.03482 -0.00013 0.00128 0.00163 0.00226 2.03708 A10 2.03481 -0.00013 0.00128 0.00163 0.00227 2.03708 D1 -1.57981 -0.00012 0.00477 -0.02987 -0.02501 -1.60482 D2 1.57979 0.00012 -0.00478 0.02999 0.02511 1.60491 D3 1.71573 0.00012 0.00130 -0.02016 -0.01895 1.69678 D4 -1.63597 -0.00013 -0.00166 0.02364 0.02201 -1.61397 D5 1.67167 0.00047 0.00789 0.03155 0.03948 1.71115 D6 -1.28442 -0.00014 -0.01827 -0.00317 -0.02147 -1.30589 D7 1.63599 0.00013 0.00168 -0.02382 -0.02216 1.61383 D8 -1.67169 -0.00046 -0.00791 -0.03142 -0.03935 -1.71104 D9 1.28440 0.00015 0.01825 0.00331 0.02159 1.30599 D10 -1.71572 -0.00012 -0.00128 0.02006 0.01886 -1.69686 Item Value Threshold Converged? Maximum Force 0.001451 0.000015 NO RMS Force 0.000617 0.000010 NO Maximum Displacement 0.053972 0.000060 NO RMS Displacement 0.022369 0.000040 NO Predicted change in Energy=-6.260489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000744 -2.342028 0.395154 2 16 0 -1.713906 -1.527268 -0.519286 3 16 0 -2.281116 0.193241 0.582267 4 16 0 -1.511094 1.923092 -0.366004 5 16 0 1.512395 1.922218 -0.365912 6 16 0 2.281263 0.191800 0.582254 7 16 0 1.712853 -1.528281 -0.519360 8 7 0 0.000742 2.317523 0.291359 9 1 0 0.000836 2.739165 1.211333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105935 0.000000 3 S 3.415069 2.120211 0.000000 4 S 4.588221 3.459713 2.117672 0.000000 5 S 4.588312 4.725621 4.275409 3.023489 0.000000 6 S 3.415092 4.486643 4.562379 4.275341 2.117669 7 S 2.105929 3.426760 4.486536 4.725392 3.459721 8 N 4.660708 4.287141 3.131146 1.695096 1.695100 9 H 5.146327 4.913027 3.476314 2.332359 2.332363 6 7 8 9 6 S 0.000000 7 S 2.120218 0.000000 8 N 3.131149 4.287050 0.000000 9 H 3.476371 4.912983 1.011995 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 -0.003207 -2.344811 0.393813 2 16 0 -1.715513 -1.527330 -0.519803 3 16 0 -2.280919 0.192659 0.583488 4 16 0 -1.509083 1.922659 -0.363035 5 16 0 1.514404 1.918613 -0.362945 6 16 0 2.281457 0.186433 0.583473 7 16 0 1.711244 -1.531937 -0.519879 8 7 0 0.003167 2.314839 0.294726 9 1 0 0.003701 2.735551 1.215126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7206734 0.7002397 0.3849758 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.2460088342 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000077 -0.000001 0.002050 Ang= 0.24 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=232431084. 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) = -2842.87169435 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -V/T= 2.0014 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 -0.000000450 -0.000168731 -0.000418704 2 16 0.000037797 0.000369734 0.000466145 3 16 0.000515077 -0.000543642 -0.000118434 4 16 0.000282340 0.000094229 -0.000278000 5 16 -0.000285949 0.000091620 -0.000279265 6 16 -0.000516568 -0.000544226 -0.000116539 7 16 -0.000034366 0.000369543 0.000464559 8 7 0.000001989 0.000024321 -0.000077318 9 1 0.000000129 0.000307152 0.000357556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544226 RMS 0.000311926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543887 RMS 0.000353076 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.84D-05 DEPred=-6.26D-05 R= 2.94D-01 Trust test= 2.94D-01 RLast= 8.82D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00660 0.01004 0.01358 0.04638 0.05611 Eigenvalues --- 0.08076 0.12963 0.14048 0.15162 0.15982 Eigenvalues --- 0.23811 0.24349 0.24789 0.24997 0.25016 Eigenvalues --- 0.25369 0.25522 0.25961 0.34773 0.35676 Eigenvalues --- 0.46225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.71286573D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58421 0.41579 Iteration 1 RMS(Cart)= 0.03635694 RMS(Int)= 0.00058587 Iteration 2 RMS(Cart)= 0.00068015 RMS(Int)= 0.00014281 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97964 -0.00038 -0.00377 0.00860 0.00483 3.98447 R2 3.97963 -0.00038 -0.00377 0.00860 0.00483 3.98446 R3 4.00662 -0.00046 -0.00365 0.00763 0.00399 4.01061 R4 4.00182 0.00022 -0.00513 0.01237 0.00724 4.00906 R5 3.20327 -0.00030 0.00249 -0.00691 -0.00443 3.19884 R6 4.00182 0.00022 -0.00513 0.01238 0.00725 4.00906 R7 3.20327 -0.00030 0.00248 -0.00691 -0.00443 3.19885 R8 4.00663 -0.00046 -0.00365 0.00763 0.00398 4.01062 R9 1.91239 0.00045 0.00071 -0.00107 -0.00036 1.91204 A1 1.90062 -0.00027 0.00056 -0.00071 -0.00038 1.90025 A2 1.88177 0.00008 0.00124 -0.00136 -0.00030 1.88147 A3 1.91022 0.00030 0.00129 -0.00321 -0.00209 1.90813 A4 1.91849 -0.00023 0.00182 -0.00871 -0.00713 1.91135 A5 1.91849 -0.00022 0.00181 -0.00871 -0.00713 1.91136 A6 1.91022 0.00030 0.00129 -0.00320 -0.00208 1.90815 A7 1.88178 0.00007 0.00123 -0.00136 -0.00031 1.88147 A8 2.20276 -0.00051 -0.00130 -0.00165 -0.00288 2.19989 A9 2.03708 0.00025 -0.00094 0.00158 0.00088 2.03796 A10 2.03708 0.00025 -0.00094 0.00158 0.00088 2.03796 D1 -1.60482 0.00051 0.01040 0.02513 0.03566 -1.56916 D2 1.60491 -0.00052 -0.01044 -0.02527 -0.03584 1.56907 D3 1.69678 0.00046 0.00788 0.02394 0.03163 1.72841 D4 -1.61397 -0.00054 -0.00915 -0.02772 -0.03673 -1.65069 D5 1.71115 -0.00024 -0.01641 -0.01228 -0.02884 1.68231 D6 -1.30589 -0.00010 0.00893 -0.02731 -0.01837 -1.32426 D7 1.61383 0.00054 0.00922 0.02788 0.03696 1.65078 D8 -1.71104 0.00024 0.01636 0.01214 0.02864 -1.68239 D9 1.30599 0.00010 -0.00898 0.02717 0.01818 1.32418 D10 -1.69686 -0.00046 -0.00784 -0.02380 -0.03146 -1.72831 Item Value Threshold Converged? Maximum Force 0.000544 0.000015 NO RMS Force 0.000353 0.000010 NO Maximum Displacement 0.079252 0.000060 NO RMS Displacement 0.036354 0.000040 NO Predicted change in Energy=-6.195945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000755 -2.383535 0.360288 2 16 0 -1.715679 -1.529931 -0.520697 3 16 0 -2.240987 0.186284 0.611957 4 16 0 -1.507979 1.922227 -0.362716 5 16 0 1.509123 1.921211 -0.362795 6 16 0 2.241100 0.184875 0.611950 7 16 0 1.714780 -1.531093 -0.520619 8 7 0 0.000728 2.338321 0.282328 9 1 0 0.000900 2.781104 1.192106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108492 0.000000 3 S 3.418470 2.122321 0.000000 4 S 4.618878 3.462007 2.121506 0.000000 5 S 4.618811 4.725957 4.245402 3.017102 0.000000 6 S 3.418476 4.458649 4.482087 4.245463 2.121504 7 S 2.108487 3.430459 4.458722 4.726153 3.462023 8 N 4.722500 4.307468 3.124933 1.692753 1.692756 9 H 5.231196 4.946247 3.477891 2.330635 2.330637 6 7 8 9 6 S 0.000000 7 S 2.122326 0.000000 8 N 3.124940 4.307559 0.000000 9 H 3.477855 4.946296 1.011806 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 2.377885 -0.004959 0.366294 2 16 0 1.524238 -1.718376 -0.517578 3 16 0 -0.196731 -2.240639 0.609256 4 16 0 -1.928062 -1.504567 -0.371293 5 16 0 -1.921708 1.512528 -0.371370 6 16 0 -0.187392 2.241438 0.609252 7 16 0 1.531469 1.712076 -0.517497 8 7 0 -2.343669 0.004877 0.272337 9 1 0 -2.789531 0.005839 1.180610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7113324 0.7106220 0.3861191 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.4411365596 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707361 -0.000221 -0.000217 -0.706853 Ang= -89.96 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=232431084. 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) = -2842.87167639 A.U. after 13 cycles NFock= 13 Conv=0.98D-09 -V/T= 2.0014 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 -0.000000691 0.001063676 -0.000806701 2 16 0.000619907 0.000469915 0.001020648 3 16 -0.000199448 -0.000442952 -0.000989784 4 16 -0.000725134 -0.000767041 0.000440260 5 16 0.000724586 -0.000764823 0.000440697 6 16 0.000198419 -0.000445356 -0.000989782 7 16 -0.000619570 0.000473670 0.001020128 8 7 0.000001722 0.000371653 -0.000693955 9 1 0.000000207 0.000041257 0.000558487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063676 RMS 0.000639920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118050 RMS 0.000577319 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.80D-05 DEPred=-6.20D-05 R=-2.90D-01 Trust test=-2.90D-01 RLast= 9.96D-02 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00648 0.01136 0.02027 0.05649 0.05799 Eigenvalues --- 0.08570 0.12648 0.14088 0.15307 0.15977 Eigenvalues --- 0.23928 0.24338 0.24787 0.24997 0.25015 Eigenvalues --- 0.25527 0.25669 0.26978 0.34935 0.35676 Eigenvalues --- 0.46098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.93678819D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35472 0.38122 0.26406 Iteration 1 RMS(Cart)= 0.01782855 RMS(Int)= 0.00014537 Iteration 2 RMS(Cart)= 0.00016235 RMS(Int)= 0.00004052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98447 -0.00081 -0.00551 -0.00048 -0.00599 3.97849 R2 3.98446 -0.00081 -0.00551 -0.00048 -0.00598 3.97848 R3 4.01061 -0.00112 -0.00489 -0.00113 -0.00602 4.00459 R4 4.00906 -0.00059 -0.00793 0.00121 -0.00672 4.00234 R5 3.19884 0.00077 0.00444 -0.00038 0.00405 3.20289 R6 4.00906 -0.00059 -0.00793 0.00121 -0.00672 4.00234 R7 3.19885 0.00076 0.00444 -0.00039 0.00405 3.20289 R8 4.01062 -0.00112 -0.00489 -0.00114 -0.00603 4.00459 R9 1.91204 0.00052 0.00068 0.00058 0.00126 1.91330 A1 1.90025 0.00046 0.00060 0.00012 0.00079 1.90104 A2 1.88147 0.00033 0.00098 0.00016 0.00119 1.88266 A3 1.90813 -0.00055 0.00216 -0.00060 0.00160 1.90973 A4 1.91135 0.00045 0.00576 0.00006 0.00585 1.91720 A5 1.91136 0.00044 0.00575 0.00005 0.00584 1.91720 A6 1.90815 -0.00055 0.00216 -0.00061 0.00159 1.90973 A7 1.88147 0.00033 0.00098 0.00015 0.00119 1.88266 A8 2.19989 0.00022 0.00103 -0.00007 0.00107 2.20095 A9 2.03796 -0.00012 -0.00117 0.00014 -0.00094 2.03702 A10 2.03796 -0.00012 -0.00117 0.00014 -0.00094 2.03702 D1 -1.56916 -0.00052 -0.01641 -0.00025 -0.01669 -1.58585 D2 1.56907 0.00053 0.01649 0.00023 0.01676 1.58583 D3 1.72841 -0.00060 -0.01541 -0.00003 -0.01539 1.71302 D4 -1.65069 0.00065 0.01789 0.00004 0.01791 -1.63279 D5 1.68231 -0.00010 0.00818 0.00019 0.00839 1.69069 D6 -1.32426 0.00017 0.01753 -0.00179 0.01574 -1.30852 D7 1.65078 -0.00066 -0.01799 0.00000 -0.01797 1.63281 D8 -1.68239 0.00010 -0.00809 -0.00021 -0.00832 -1.69072 D9 1.32418 -0.00017 -0.01743 0.00176 -0.01568 1.30850 D10 -1.72831 0.00059 0.01532 0.00004 0.01531 -1.71300 Item Value Threshold Converged? Maximum Force 0.001118 0.000015 NO RMS Force 0.000577 0.000010 NO Maximum Displacement 0.041272 0.000060 NO RMS Displacement 0.017849 0.000040 NO Predicted change in Energy=-5.416858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000745 -2.362290 0.376569 2 16 0 -1.713613 -1.527785 -0.519014 3 16 0 -2.259817 0.188997 0.596805 4 16 0 -1.510272 1.921219 -0.364078 5 16 0 1.511468 1.920246 -0.364101 6 16 0 2.259932 0.187571 0.596804 7 16 0 1.712663 -1.528886 -0.518998 8 7 0 0.000735 2.331128 0.285158 9 1 0 0.000880 2.759263 1.202658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105324 0.000000 3 S 3.414818 2.119135 0.000000 4 S 4.601704 3.458465 2.117949 0.000000 5 S 4.601685 4.723777 4.259479 3.021740 0.000000 6 S 3.414815 4.469515 4.519749 4.259491 2.117947 7 S 2.105320 3.426276 4.469534 4.723826 3.458466 8 N 4.694308 4.298475 3.129847 1.694896 1.694897 9 H 5.187749 4.927720 3.476216 2.332500 2.332500 6 7 8 9 6 S 0.000000 7 S 2.119138 0.000000 8 N 3.129845 4.298496 0.000000 9 H 3.476201 4.927730 1.012475 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 0.002833 -2.360715 0.378714 2 16 0 -1.711296 -1.529818 -0.517812 3 16 0 -2.260103 0.187393 0.596068 4 16 0 -1.513181 1.919662 -0.366771 5 16 0 1.508557 1.923269 -0.366791 6 16 0 2.259643 0.192817 0.596070 7 16 0 1.714978 -1.525727 -0.517794 8 7 0 -0.002799 2.332593 0.282002 9 1 0 -0.003305 2.761765 1.199018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7165629 0.7060454 0.3858180 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.8273741563 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708267 0.000097 0.000096 0.705945 Ang= 89.81 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=232431084. 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) = -2842.87173011 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0014 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 -0.000000122 0.000064213 -0.000095201 2 16 0.000030145 0.000171173 0.000168057 3 16 -0.000019770 -0.000330940 -0.000034648 4 16 0.000126893 0.000142350 -0.000058162 5 16 -0.000126175 0.000143185 -0.000057862 6 16 0.000019910 -0.000330965 -0.000035161 7 16 -0.000030469 0.000171558 0.000168402 8 7 -0.000000379 -0.000046163 -0.000087944 9 1 -0.000000033 0.000015588 0.000032519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330965 RMS 0.000128138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240383 RMS 0.000085452 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.37D-05 DEPred=-5.42D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.5227D-01 1.5462D-01 Trust test= 9.92D-01 RLast= 5.15D-02 DXMaxT set to 1.55D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00653 0.01201 0.02101 0.05701 0.05833 Eigenvalues --- 0.08691 0.12796 0.14204 0.15975 0.16569 Eigenvalues --- 0.22838 0.23940 0.24344 0.24788 0.24997 Eigenvalues --- 0.25340 0.25525 0.25881 0.34984 0.35676 Eigenvalues --- 0.45930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.39147461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96991 -0.34695 -0.37527 -0.24769 Iteration 1 RMS(Cart)= 0.00059748 RMS(Int)= 0.00003720 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97849 -0.00009 -0.00055 -0.00001 -0.00057 3.97792 R2 3.97848 -0.00009 -0.00055 -0.00001 -0.00057 3.97791 R3 4.00459 -0.00024 -0.00118 -0.00058 -0.00176 4.00282 R4 4.00234 0.00017 0.00105 0.00044 0.00149 4.00384 R5 3.20289 -0.00007 -0.00031 -0.00013 -0.00044 3.20245 R6 4.00234 0.00017 0.00105 0.00044 0.00149 4.00383 R7 3.20289 -0.00007 -0.00031 -0.00013 -0.00044 3.20246 R8 4.00459 -0.00024 -0.00119 -0.00057 -0.00176 4.00283 R9 1.91330 0.00004 0.00058 -0.00051 0.00007 1.91337 A1 1.90104 0.00002 0.00020 -0.00010 0.00004 1.90108 A2 1.88266 0.00004 0.00023 0.00012 0.00030 1.88297 A3 1.90973 -0.00007 -0.00052 0.00005 -0.00050 1.90924 A4 1.91720 0.00001 0.00015 -0.00017 -0.00005 1.91715 A5 1.91720 0.00001 0.00015 -0.00016 -0.00005 1.91715 A6 1.90973 -0.00007 -0.00052 0.00005 -0.00050 1.90924 A7 1.88266 0.00004 0.00022 0.00014 0.00032 1.88298 A8 2.20095 0.00000 0.00002 0.00014 0.00006 2.20101 A9 2.03702 0.00000 0.00020 -0.00011 0.00001 2.03703 A10 2.03702 0.00000 0.00020 -0.00011 0.00001 2.03703 D1 -1.58585 0.00000 -0.00017 0.00020 0.00006 -1.58579 D2 1.58583 0.00000 0.00015 -0.00002 0.00010 1.58594 D3 1.71302 0.00001 0.00009 0.00002 0.00006 1.71309 D4 -1.63279 0.00000 -0.00006 0.00000 -0.00004 -1.63283 D5 1.69069 0.00000 -0.00005 0.00025 0.00018 1.69088 D6 -1.30852 0.00000 -0.00150 0.00099 -0.00051 -1.30903 D7 1.63281 -0.00001 0.00010 -0.00026 -0.00018 1.63264 D8 -1.69072 0.00000 0.00002 -0.00004 0.00000 -1.69072 D9 1.30850 0.00000 0.00147 -0.00078 0.00069 1.30919 D10 -1.71300 -0.00001 -0.00008 -0.00018 -0.00022 -1.71322 Item Value Threshold Converged? Maximum Force 0.000240 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.001337 0.000060 NO RMS Displacement 0.000597 0.000040 NO Predicted change in Energy=-1.885566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000749 -2.362038 0.376133 2 16 0 -1.713466 -1.527220 -0.518741 3 16 0 -2.259885 0.188295 0.597148 4 16 0 -1.510016 1.921070 -0.364228 5 16 0 1.511357 1.920232 -0.364091 6 16 0 2.260034 0.186864 0.597139 7 16 0 1.712372 -1.528187 -0.518863 8 7 0 0.000754 2.330907 0.284999 9 1 0 0.000831 2.759540 1.202307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105022 0.000000 3 S 3.414197 2.118202 0.000000 4 S 4.601199 3.457741 2.118739 0.000000 5 S 4.601329 4.723169 4.259795 3.021373 0.000000 6 S 3.414217 4.469001 4.519919 4.259692 2.118737 7 S 2.105019 3.425838 4.468850 4.722825 3.457739 8 N 4.693830 4.297638 3.130289 1.694664 1.694666 9 H 5.187786 4.927183 3.476831 2.332321 2.332323 6 7 8 9 6 S 0.000000 7 S 2.118205 0.000000 8 N 3.130287 4.297492 0.000000 9 H 3.476908 4.927109 1.012512 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 -0.019675 -2.360391 0.378058 2 16 0 -1.725653 -1.512819 -0.517699 3 16 0 -2.258292 0.208203 0.596372 4 16 0 -1.494565 1.933891 -0.366841 5 16 0 1.526704 1.908832 -0.366706 6 16 0 2.261470 0.170538 0.596360 7 16 0 1.700067 -1.541250 -0.517823 8 7 0 0.019448 2.332292 0.281950 9 1 0 0.022969 2.761883 1.198802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167749 0.7061007 0.3858975 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.9251579647 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000066 -0.000002 0.004767 Ang= -0.55 deg. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173118 A.U. after 10 cycles NFock= 10 Conv=0.53D-09 -V/T= 2.0013 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 -0.000001782 -0.000015222 0.000008394 2 16 -0.000036744 0.000070916 0.000045401 3 16 -0.000006082 -0.000129485 -0.000021688 4 16 0.000006187 0.000064536 -0.000031531 5 16 -0.000013007 0.000060533 -0.000033166 6 16 0.000003942 -0.000132389 -0.000018725 7 16 0.000043138 0.000071517 0.000042554 8 7 0.000004278 0.000001458 0.000007024 9 1 0.000000069 0.000008137 0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132389 RMS 0.000048293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084005 RMS 0.000031116 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.06D-06 DEPred=-1.89D-07 R= 5.65D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-03 DXNew= 2.6004D-01 1.0935D-02 Trust test= 5.65D+00 RLast= 3.64D-03 DXMaxT set to 1.55D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00655 0.01172 0.02104 0.05702 0.05818 Eigenvalues --- 0.08395 0.08740 0.12799 0.14313 0.15975 Eigenvalues --- 0.17355 0.23936 0.24344 0.24788 0.24999 Eigenvalues --- 0.25525 0.25640 0.26694 0.35460 0.35679 Eigenvalues --- 0.45965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.09550916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30915 -0.15094 -0.05333 -0.05793 -0.04695 Iteration 1 RMS(Cart)= 0.00051305 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97792 0.00002 -0.00019 0.00018 -0.00001 3.97791 R2 3.97791 0.00002 -0.00019 0.00019 0.00000 3.97791 R3 4.00282 -0.00008 -0.00067 -0.00024 -0.00090 4.00192 R4 4.00384 0.00008 0.00074 0.00022 0.00095 4.00479 R5 3.20245 0.00002 -0.00024 0.00013 -0.00011 3.20234 R6 4.00383 0.00008 0.00074 0.00023 0.00096 4.00480 R7 3.20246 0.00002 -0.00024 0.00012 -0.00012 3.20233 R8 4.00283 -0.00008 -0.00067 -0.00026 -0.00093 4.00190 R9 1.91337 0.00000 0.00010 -0.00008 0.00002 1.91339 A1 1.90108 0.00001 0.00004 0.00006 0.00008 1.90117 A2 1.88297 0.00001 0.00011 0.00007 0.00018 1.88314 A3 1.90924 0.00001 -0.00026 0.00021 -0.00006 1.90917 A4 1.91715 -0.00001 -0.00004 0.00003 -0.00002 1.91713 A5 1.91715 0.00000 -0.00005 0.00004 -0.00001 1.91714 A6 1.90924 0.00001 -0.00027 0.00022 -0.00005 1.90918 A7 1.88298 0.00000 0.00012 0.00000 0.00010 1.88308 A8 2.20101 0.00000 0.00003 0.00004 0.00005 2.20106 A9 2.03703 0.00000 0.00005 0.00000 0.00004 2.03707 A10 2.03703 0.00000 0.00005 -0.00001 0.00003 2.03706 D1 -1.58579 0.00000 -0.00006 -0.00031 -0.00036 -1.58616 D2 1.58594 0.00000 0.00010 -0.00044 -0.00034 1.58560 D3 1.71309 -0.00001 0.00001 0.00024 0.00024 1.71333 D4 -1.63283 0.00001 0.00000 0.00063 0.00063 -1.63220 D5 1.69088 -0.00001 0.00021 -0.00052 -0.00031 1.69056 D6 -1.30903 -0.00001 -0.00060 -0.00077 -0.00137 -1.31040 D7 1.63264 0.00000 -0.00006 0.00038 0.00031 1.63295 D8 -1.69072 0.00001 -0.00016 -0.00030 -0.00046 -1.69118 D9 1.30919 0.00000 0.00065 -0.00005 0.00060 1.30979 D10 -1.71322 0.00001 -0.00006 0.00046 0.00041 -1.71281 Item Value Threshold Converged? Maximum Force 0.000084 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.001061 0.000060 NO RMS Displacement 0.000513 0.000040 NO Predicted change in Energy=-1.627262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000734 -2.362028 0.375988 2 16 0 -1.713206 -1.526795 -0.518956 3 16 0 -2.260140 0.187828 0.597145 4 16 0 -1.510290 1.921443 -0.363844 5 16 0 1.511012 1.920028 -0.364383 6 16 0 2.260147 0.186413 0.597168 7 16 0 1.712731 -1.528333 -0.518493 8 7 0 0.000671 2.330806 0.285084 9 1 0 0.001039 2.760102 1.202094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105018 0.000000 3 S 3.414028 2.117723 0.000000 4 S 4.601547 3.457684 2.119244 0.000000 5 S 4.601036 4.722294 4.259887 3.021303 0.000000 6 S 3.413950 4.468596 4.520287 4.260290 2.119247 7 S 2.105020 3.425938 4.469179 4.723637 3.457692 8 N 4.693715 4.297086 3.130656 1.694607 1.694602 9 H 5.188320 4.927284 3.477856 2.332301 2.332294 6 7 8 9 6 S 0.000000 7 S 2.117715 0.000000 8 N 3.130663 4.297656 0.000000 9 H 3.477554 4.927574 1.012523 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 0.074883 -2.359220 0.377845 2 16 0 -1.663428 -1.580196 -0.517976 3 16 0 -2.265042 0.117188 0.596340 4 16 0 -1.571068 1.872931 -0.366447 5 16 0 1.448730 1.968288 -0.366970 6 16 0 2.252971 0.260556 0.596387 7 16 0 1.760801 -1.472002 -0.517495 8 7 0 -0.074018 2.331154 0.282062 9 1 0 -0.087436 2.761193 1.198626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7168087 0.7060529 0.3858874 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.9210837765 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.000034 0.000008 -0.020030 Ang= -2.30 deg. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173143 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -V/T= 2.0013 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 0.000003823 -0.000036403 0.000035955 2 16 -0.000051451 0.000028135 -0.000012697 3 16 0.000009632 -0.000023331 -0.000003306 4 16 -0.000005488 -0.000003027 -0.000012667 5 16 0.000029466 0.000013900 -0.000006928 6 16 -0.000004773 -0.000015013 -0.000014151 7 16 0.000029867 0.000027549 -0.000002413 8 7 -0.000010853 0.000015899 0.000021174 9 1 -0.000000224 -0.000007707 -0.000004966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051451 RMS 0.000020365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043800 RMS 0.000016371 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.56D-07 DEPred=-1.63D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 2.67D-03 DXMaxT set to 1.55D-01 ITU= 0 1 1 -1 0 1 0 Eigenvalues --- 0.00725 0.01258 0.02100 0.05534 0.05765 Eigenvalues --- 0.06982 0.08769 0.12820 0.14374 0.15976 Eigenvalues --- 0.17070 0.23939 0.24370 0.24794 0.25263 Eigenvalues --- 0.25525 0.25943 0.27064 0.35612 0.35693 Eigenvalues --- 0.45820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25049444D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58439 0.69668 -0.29799 0.00921 0.00772 Iteration 1 RMS(Cart)= 0.00056306 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97791 0.00004 -0.00009 0.00019 0.00010 3.97800 R2 3.97791 0.00004 -0.00010 0.00019 0.00009 3.97800 R3 4.00192 -0.00002 -0.00005 -0.00018 -0.00023 4.00169 R4 4.00479 0.00001 0.00008 0.00015 0.00023 4.00502 R5 3.20234 0.00002 -0.00011 0.00011 0.00000 3.20234 R6 4.00480 0.00000 0.00008 0.00014 0.00022 4.00501 R7 3.20233 0.00002 -0.00011 0.00011 0.00001 3.20234 R8 4.00190 -0.00001 -0.00004 -0.00017 -0.00021 4.00170 R9 1.91339 -0.00001 -0.00001 0.00000 0.00000 1.91339 A1 1.90117 -0.00001 -0.00003 0.00004 0.00001 1.90118 A2 1.88314 -0.00002 -0.00001 -0.00002 -0.00002 1.88312 A3 1.90917 0.00002 -0.00012 0.00016 0.00003 1.90921 A4 1.91713 0.00001 -0.00005 0.00004 -0.00001 1.91712 A5 1.91714 -0.00002 -0.00005 0.00002 -0.00003 1.91710 A6 1.90918 0.00002 -0.00013 0.00014 0.00001 1.90920 A7 1.88308 0.00001 0.00003 0.00005 0.00008 1.88317 A8 2.20106 0.00000 0.00000 0.00001 0.00001 2.20108 A9 2.03707 0.00000 0.00000 -0.00001 -0.00001 2.03706 A10 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 D1 -1.58616 0.00001 0.00018 0.00040 0.00058 -1.58558 D2 1.58560 0.00000 0.00016 0.00029 0.00046 1.58605 D3 1.71333 0.00000 -0.00007 -0.00041 -0.00047 1.71286 D4 -1.63220 -0.00001 -0.00029 -0.00039 -0.00069 -1.63289 D5 1.69056 0.00001 0.00026 0.00029 0.00055 1.69111 D6 -1.31040 0.00001 0.00030 0.00021 0.00052 -1.30989 D7 1.63295 -0.00002 -0.00016 -0.00053 -0.00069 1.63226 D8 -1.69118 0.00001 0.00011 0.00048 0.00059 -1.69059 D9 1.30979 0.00000 0.00007 0.00055 0.00062 1.31041 D10 -1.71281 0.00000 -0.00025 -0.00026 -0.00051 -1.71332 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000953 0.000060 NO RMS Displacement 0.000563 0.000040 NO Predicted change in Energy=-4.912252D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000756 -2.362091 0.375964 2 16 0 -1.713708 -1.527194 -0.518496 3 16 0 -2.260040 0.187753 0.597171 4 16 0 -1.509841 1.921071 -0.364349 5 16 0 1.511476 1.920510 -0.363900 6 16 0 2.260240 0.186317 0.597152 7 16 0 1.712324 -1.527885 -0.518894 8 7 0 0.000797 2.330841 0.285074 9 1 0 0.000738 2.760140 1.202080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105069 0.000000 3 S 3.413942 2.117601 0.000000 4 S 4.601182 3.457724 2.119366 0.000000 5 S 4.601620 4.723598 4.260333 3.021316 0.000000 6 S 3.414002 4.469123 4.520280 4.259972 2.119361 7 S 2.105068 3.426032 4.468634 4.722449 3.457714 8 N 4.693812 4.297637 3.130753 1.694606 1.694606 9 H 5.188422 4.927570 3.477673 2.332292 2.332296 6 7 8 9 6 S 0.000000 7 S 2.117607 0.000000 8 N 3.130728 4.297145 0.000000 9 H 3.477909 4.927315 1.012521 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 -0.064560 -2.359586 0.377784 2 16 0 -1.754351 -1.479618 -0.517525 3 16 0 -2.254100 0.250610 0.596385 4 16 0 -1.457361 1.962035 -0.366914 5 16 0 1.562837 1.879820 -0.366475 6 16 0 2.264490 0.127011 0.596352 7 16 0 1.670411 -1.572900 -0.517934 8 7 0 0.063820 2.331494 0.282084 9 1 0 0.075392 2.761577 1.198649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167914 0.7060444 0.3858787 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.9118066554 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.000009 -0.000011 0.029535 Ang= -3.38 deg. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173145 A.U. after 9 cycles NFock= 9 Conv=0.79D-09 -V/T= 2.0013 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 -0.000003787 -0.000028003 0.000032973 2 16 -0.000020510 0.000013084 -0.000010987 3 16 0.000006073 0.000009480 -0.000011162 4 16 -0.000026633 -0.000001044 0.000001567 5 16 0.000006073 -0.000015948 -0.000003014 6 16 -0.000009350 0.000001756 -0.000002064 7 16 0.000039030 0.000013689 -0.000019555 8 7 0.000008834 0.000014225 0.000015347 9 1 0.000000270 -0.000007238 -0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039030 RMS 0.000015669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035996 RMS 0.000012964 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.83D-08 DEPred=-4.91D-08 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.87D-03 DXMaxT set to 1.55D-01 ITU= 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.01256 0.01930 0.02128 0.04851 0.05918 Eigenvalues --- 0.06107 0.08740 0.12869 0.14353 0.15978 Eigenvalues --- 0.16941 0.23939 0.24394 0.24795 0.24871 Eigenvalues --- 0.25525 0.26018 0.28605 0.34876 0.35757 Eigenvalues --- 0.45595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10857020D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73454 0.43649 -0.26394 0.09136 0.00155 Iteration 1 RMS(Cart)= 0.00027780 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97800 0.00003 0.00003 0.00011 0.00014 3.97815 R2 3.97800 0.00004 0.00004 0.00011 0.00015 3.97815 R3 4.00169 0.00000 0.00008 -0.00010 -0.00002 4.00167 R4 4.00502 -0.00001 -0.00003 0.00000 -0.00003 4.00499 R5 3.20234 0.00002 0.00002 0.00003 0.00005 3.20239 R6 4.00501 0.00000 -0.00002 0.00000 -0.00002 4.00499 R7 3.20234 0.00001 0.00001 0.00003 0.00004 3.20238 R8 4.00170 -0.00001 0.00007 -0.00010 -0.00003 4.00167 R9 1.91339 -0.00001 0.00000 -0.00001 -0.00001 1.91337 A1 1.90118 -0.00001 0.00001 -0.00004 -0.00003 1.90115 A2 1.88312 0.00001 0.00001 0.00000 0.00001 1.88313 A3 1.90921 0.00001 0.00002 0.00003 0.00005 1.90926 A4 1.91712 -0.00002 -0.00001 -0.00002 -0.00003 1.91709 A5 1.91710 0.00001 0.00000 -0.00001 -0.00001 1.91709 A6 1.90920 0.00001 0.00003 0.00003 0.00006 1.90926 A7 1.88317 -0.00002 -0.00004 0.00000 -0.00004 1.88313 A8 2.20108 0.00000 0.00000 0.00000 0.00000 2.20107 A9 2.03706 0.00000 0.00001 -0.00003 -0.00002 2.03704 A10 2.03706 0.00000 0.00001 -0.00003 -0.00002 2.03704 D1 -1.58558 0.00000 -0.00020 0.00002 -0.00018 -1.58575 D2 1.58605 -0.00001 -0.00022 -0.00008 -0.00030 1.58576 D3 1.71286 0.00000 0.00019 0.00010 0.00028 1.71314 D4 -1.63289 0.00001 0.00027 -0.00001 0.00026 -1.63263 D5 1.69111 -0.00001 -0.00023 -0.00008 -0.00031 1.69080 D6 -1.30989 0.00000 -0.00035 0.00046 0.00011 -1.30978 D7 1.63226 0.00001 0.00028 0.00008 0.00036 1.63262 D8 -1.69059 -0.00001 -0.00022 0.00002 -0.00021 -1.69080 D9 1.31041 -0.00001 -0.00010 -0.00052 -0.00063 1.30978 D10 -1.71332 0.00000 0.00020 -0.00003 0.00017 -1.71314 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000505 0.000060 NO RMS Displacement 0.000278 0.000040 NO Predicted change in Energy=-1.651071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000747 -2.362153 0.376019 2 16 0 -1.713544 -1.526998 -0.518676 3 16 0 -2.260017 0.187792 0.597146 4 16 0 -1.510070 1.921317 -0.364167 5 16 0 1.511286 1.920365 -0.364167 6 16 0 2.260135 0.186364 0.597143 7 16 0 1.712575 -1.528078 -0.518680 8 7 0 0.000738 2.330930 0.285023 9 1 0 0.000873 2.759926 1.202163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105145 0.000000 3 S 3.414003 2.117592 0.000000 4 S 4.601527 3.457767 2.119352 0.000000 5 S 4.601530 4.723104 4.260124 3.021356 0.000000 6 S 3.414004 4.468869 4.520152 4.260120 2.119352 7 S 2.105146 3.426119 4.468866 4.723097 3.457767 8 N 4.693966 4.297477 3.130731 1.694630 1.694629 9 H 5.188276 4.927294 3.477577 2.332296 2.332295 6 7 8 9 6 S 0.000000 7 S 2.117592 0.000000 8 N 3.130728 4.297473 0.000000 9 H 3.477576 4.927291 1.012513 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 -0.000532 -2.360560 0.377795 2 16 0 -1.713404 -1.526460 -0.517739 3 16 0 -2.260033 0.189400 0.596362 4 16 0 -1.510245 1.922028 -0.366690 5 16 0 1.511111 1.921351 -0.366689 6 16 0 2.260118 0.188384 0.596362 7 16 0 1.712715 -1.527227 -0.517740 8 7 0 0.000526 2.332430 0.282089 9 1 0 0.000621 2.762345 1.198798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167622 0.7060497 0.3858721 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.9026809496 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000002 0.000005 -0.013563 Ang= -1.55 deg. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173135 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -V/T= 2.0013 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 0.000000099 -0.000008162 0.000016948 2 16 -0.000013103 0.000004573 -0.000008397 3 16 0.000002832 0.000003755 -0.000006514 4 16 -0.000006027 -0.000006997 0.000004251 5 16 0.000006200 -0.000007128 0.000004087 6 16 -0.000002767 0.000003572 -0.000006405 7 16 0.000013108 0.000004477 -0.000008418 8 7 -0.000000375 0.000005187 0.000002617 9 1 0.000000034 0.000000722 0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016948 RMS 0.000006812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015403 RMS 0.000005580 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.05D-07 DEPred=-1.65D-08 R=-6.35D+00 Trust test=-6.35D+00 RLast= 1.02D-03 DXMaxT set to 7.73D-02 ITU= -1 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.01250 0.02024 0.02223 0.05936 0.06113 Eigenvalues --- 0.07432 0.08827 0.12873 0.13902 0.15282 Eigenvalues --- 0.15978 0.17380 0.23976 0.24398 0.24797 Eigenvalues --- 0.25525 0.26033 0.28611 0.34561 0.35771 Eigenvalues --- 0.45721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11637 -0.00043 -0.00886 -0.19956 0.09248 Iteration 1 RMS(Cart)= 0.00012066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97815 0.00002 0.00008 0.00003 0.00011 3.97826 R2 3.97815 0.00002 0.00008 0.00003 0.00011 3.97826 R3 4.00167 0.00000 0.00004 -0.00005 -0.00002 4.00165 R4 4.00499 -0.00001 -0.00001 -0.00003 -0.00004 4.00495 R5 3.20239 0.00000 0.00003 0.00000 0.00004 3.20243 R6 4.00499 -0.00001 -0.00001 -0.00003 -0.00004 4.00495 R7 3.20238 0.00001 0.00003 0.00001 0.00004 3.20242 R8 4.00167 0.00000 0.00004 -0.00005 -0.00002 4.00165 R9 1.91337 0.00000 -0.00001 0.00001 0.00000 1.91337 A1 1.90115 0.00000 0.00000 -0.00004 -0.00004 1.90111 A2 1.88313 0.00000 -0.00001 -0.00003 -0.00004 1.88308 A3 1.90926 0.00001 0.00005 0.00002 0.00007 1.90933 A4 1.91709 0.00000 0.00000 0.00003 0.00003 1.91712 A5 1.91709 0.00000 0.00000 0.00003 0.00003 1.91713 A6 1.90926 0.00001 0.00005 0.00002 0.00007 1.90933 A7 1.88313 0.00000 -0.00001 -0.00003 -0.00005 1.88308 A8 2.20107 0.00000 0.00000 -0.00002 -0.00002 2.20105 A9 2.03704 0.00000 0.00000 0.00001 0.00001 2.03704 A10 2.03704 0.00000 0.00000 0.00001 0.00001 2.03705 D1 -1.58575 -0.00001 0.00000 -0.00013 -0.00013 -1.58588 D2 1.58576 0.00001 -0.00003 0.00014 0.00011 1.58587 D3 1.71314 0.00000 0.00000 -0.00006 -0.00006 1.71308 D4 -1.63263 0.00000 0.00002 0.00007 0.00009 -1.63254 D5 1.69080 0.00000 -0.00002 0.00004 0.00002 1.69082 D6 -1.30978 0.00000 -0.00003 0.00012 0.00010 -1.30968 D7 1.63262 0.00000 0.00001 -0.00008 -0.00007 1.63256 D8 -1.69080 0.00000 -0.00001 -0.00003 -0.00004 -1.69084 D9 1.30978 0.00000 0.00000 -0.00012 -0.00012 1.30966 D10 -1.71314 0.00000 0.00003 0.00006 0.00008 -1.71306 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000336 0.000060 NO RMS Displacement 0.000121 0.000040 NO Predicted change in Energy=-4.233175D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000747 -2.362070 0.376197 2 16 0 -1.713559 -1.527017 -0.518703 3 16 0 -2.260097 0.187810 0.597014 4 16 0 -1.510090 1.921354 -0.364166 5 16 0 1.511288 1.920384 -0.364183 6 16 0 2.260215 0.186381 0.597012 7 16 0 1.712609 -1.528115 -0.518689 8 7 0 0.000735 2.330931 0.285062 9 1 0 0.000877 2.759805 1.202259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105204 0.000000 3 S 3.413988 2.117584 0.000000 4 S 4.601519 3.457824 2.119329 0.000000 5 S 4.601503 4.723144 4.260171 3.021378 0.000000 6 S 3.413987 4.468941 4.520312 4.260187 2.119329 7 S 2.105206 3.426168 4.468958 4.723188 3.457825 8 N 4.693886 4.297511 3.130757 1.694651 1.694650 9 H 5.188062 4.927255 3.477569 2.332318 2.332318 6 7 8 9 6 S 0.000000 7 S 2.117583 0.000000 8 N 3.130760 4.297530 0.000000 9 H 3.477562 4.927265 1.012513 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 0.002448 -2.360497 0.377945 2 16 0 -1.711492 -1.528645 -0.517777 3 16 0 -2.260351 0.186540 0.596249 4 16 0 -1.512689 1.920149 -0.366640 5 16 0 1.508688 1.923267 -0.366655 6 16 0 2.259959 0.191227 0.596249 7 16 0 1.714675 -1.525107 -0.517762 8 7 0 -0.002421 2.332409 0.282185 9 1 0 -0.002860 2.762187 1.198959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167662 0.7060232 0.3858631 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.8942619700 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= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000631 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173135 A.U. after 8 cycles NFock= 8 Conv=0.44D-09 -V/T= 2.0013 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 0.000000344 -0.000000692 0.000000120 2 16 -0.000000380 0.000001230 -0.000000529 3 16 0.000000670 0.000001459 -0.000001824 4 16 0.000002865 -0.000002341 0.000002894 5 16 -0.000001838 -0.000001726 0.000002897 6 16 -0.000000623 0.000001772 -0.000002089 7 16 -0.000000441 0.000001102 -0.000000207 8 7 -0.000000614 -0.000002052 -0.000003389 9 1 0.000000016 0.000001250 0.000002127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003395 RMS 0.000001395 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.76D-09 DEPred=-4.23D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.55D-04 DXMaxT set to 7.73D-02 ITU= 0 -1 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.01265 0.02062 0.02180 0.06077 0.06117 Eigenvalues --- 0.07164 0.08801 0.12872 0.13841 0.15047 Eigenvalues --- 0.15978 0.17238 0.24112 0.24398 0.24797 Eigenvalues --- 0.25525 0.26306 0.28534 0.35721 0.35958 Eigenvalues --- 0.45813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05145 -0.12112 0.05057 0.01261 0.00649 Iteration 1 RMS(Cart)= 0.00001391 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 3.97826 0.00000 -0.00001 0.00001 0.00000 3.97826 R2 3.97826 0.00000 -0.00001 0.00001 0.00000 3.97826 R3 4.00165 0.00000 0.00001 -0.00001 0.00000 4.00166 R4 4.00495 0.00000 -0.00001 -0.00001 -0.00002 4.00493 R5 3.20243 0.00000 0.00000 -0.00001 -0.00001 3.20242 R6 4.00495 0.00000 -0.00001 -0.00001 -0.00002 4.00493 R7 3.20242 0.00000 0.00000 -0.00001 -0.00001 3.20242 R8 4.00165 0.00000 0.00001 -0.00001 0.00000 4.00165 R9 1.91337 0.00000 0.00000 0.00000 0.00000 1.91338 A1 1.90111 0.00000 0.00000 -0.00001 -0.00001 1.90110 A2 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A3 1.90933 0.00000 0.00000 0.00000 0.00000 1.90932 A4 1.91712 0.00000 0.00000 0.00000 0.00001 1.91713 A5 1.91713 0.00000 0.00000 0.00000 0.00001 1.91713 A6 1.90933 0.00000 0.00000 0.00000 0.00000 1.90932 A7 1.88308 0.00000 0.00000 0.00000 0.00000 1.88308 A8 2.20105 0.00000 0.00000 0.00000 0.00000 2.20105 A9 2.03704 0.00000 0.00000 0.00000 0.00000 2.03705 A10 2.03705 0.00000 0.00000 0.00000 0.00000 2.03705 D1 -1.58588 0.00000 0.00000 0.00001 0.00000 -1.58588 D2 1.58587 0.00000 0.00002 -0.00001 0.00001 1.58588 D3 1.71308 0.00000 -0.00002 0.00000 -0.00001 1.71307 D4 -1.63254 0.00000 0.00000 0.00000 -0.00001 -1.63254 D5 1.69082 0.00000 0.00001 0.00000 0.00001 1.69083 D6 -1.30968 0.00000 0.00000 -0.00001 -0.00002 -1.30970 D7 1.63256 0.00000 -0.00002 0.00000 -0.00001 1.63254 D8 -1.69084 0.00000 0.00000 0.00000 0.00001 -1.69083 D9 1.30966 0.00000 0.00002 0.00002 0.00004 1.30970 D10 -1.71306 0.00000 0.00000 0.00000 0.00000 -1.71307 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.295693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1052 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1052 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1176 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,8) 1.6947 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1193 -DE/DX = 0.0 ! ! R7 R(5,8) 1.6947 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1176 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0125 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.9254 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.8926 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.3963 -DE/DX = 0.0 ! ! A4 A(3,4,8) 109.843 -DE/DX = 0.0 ! ! A5 A(6,5,8) 109.8432 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.3963 -DE/DX = 0.0 ! ! A7 A(1,7,6) 107.8926 -DE/DX = 0.0 ! ! A8 A(4,8,5) 126.111 -DE/DX = 0.0 ! ! A9 A(4,8,9) 116.714 -DE/DX = 0.0 ! ! A10 A(5,8,9) 116.7141 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -90.8644 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 90.8634 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 98.1523 -DE/DX = 0.0 ! ! D4 D(2,3,4,8) -93.5374 -DE/DX = 0.0 ! ! D5 D(3,4,8,5) 96.8766 -DE/DX = 0.0 ! ! D6 D(3,4,8,9) -75.0393 -DE/DX = 0.0 ! ! D7 D(8,5,6,7) 93.5386 -DE/DX = 0.0 ! ! D8 D(6,5,8,4) -96.8778 -DE/DX = 0.0 ! ! D9 D(6,5,8,9) 75.0382 -DE/DX = 0.0 ! ! D10 D(5,6,7,1) -98.1512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000747 -2.362070 0.376197 2 16 0 -1.713559 -1.527017 -0.518703 3 16 0 -2.260097 0.187810 0.597014 4 16 0 -1.510090 1.921354 -0.364166 5 16 0 1.511288 1.920384 -0.364183 6 16 0 2.260215 0.186381 0.597012 7 16 0 1.712609 -1.528115 -0.518689 8 7 0 0.000735 2.330931 0.285062 9 1 0 0.000877 2.759805 1.202259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105204 0.000000 3 S 3.413988 2.117584 0.000000 4 S 4.601519 3.457824 2.119329 0.000000 5 S 4.601503 4.723144 4.260171 3.021378 0.000000 6 S 3.413987 4.468941 4.520312 4.260187 2.119329 7 S 2.105206 3.426168 4.468958 4.723188 3.457825 8 N 4.693886 4.297511 3.130757 1.694651 1.694650 9 H 5.188062 4.927255 3.477569 2.332318 2.332318 6 7 8 9 6 S 0.000000 7 S 2.117583 0.000000 8 N 3.130760 4.297530 0.000000 9 H 3.477562 4.927265 1.012513 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 0.002448 -2.360497 0.377945 2 16 0 -1.711492 -1.528645 -0.517777 3 16 0 -2.260351 0.186540 0.596249 4 16 0 -1.512689 1.920149 -0.366640 5 16 0 1.508688 1.923267 -0.366655 6 16 0 2.259959 0.191227 0.596249 7 16 0 1.714675 -1.525107 -0.517762 8 7 0 -0.002421 2.332409 0.282185 9 1 0 -0.002860 2.762187 1.198959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167662 0.7060232 0.3858631 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92705 -88.92705 -88.91589 -88.91451 -88.91451 Alpha occ. eigenvalues -- -88.91059 -88.91059 -14.39811 -8.00899 -8.00896 Alpha occ. eigenvalues -- -7.99928 -7.99793 -7.99788 -7.99428 -7.99426 Alpha occ. eigenvalues -- -5.97413 -5.97412 -5.96977 -5.96977 -5.96370 Alpha occ. eigenvalues -- -5.96225 -5.96224 -5.96124 -5.96124 -5.95989 Alpha occ. eigenvalues -- -5.95862 -5.95862 -5.95852 -5.95852 -5.95468 Alpha occ. eigenvalues -- -5.95468 -5.95224 -5.95087 -5.95087 -5.94751 Alpha occ. eigenvalues -- -5.94751 -0.97504 -0.86248 -0.84565 -0.78200 Alpha occ. eigenvalues -- -0.77661 -0.67682 -0.66892 -0.60917 -0.52415 Alpha occ. eigenvalues -- -0.49651 -0.45404 -0.44803 -0.40894 -0.39470 Alpha occ. eigenvalues -- -0.39017 -0.37766 -0.35000 -0.30658 -0.29355 Alpha occ. eigenvalues -- -0.29340 -0.28442 -0.28003 -0.27814 -0.27199 Alpha virt. eigenvalues -- -0.10043 -0.09305 -0.07073 -0.05218 -0.05087 Alpha virt. eigenvalues -- -0.04820 -0.03523 0.02750 0.04991 0.12257 Alpha virt. eigenvalues -- 0.13185 0.13383 0.13666 0.13863 0.13994 Alpha virt. eigenvalues -- 0.14632 0.16021 0.16298 0.16840 0.17075 Alpha virt. eigenvalues -- 0.18187 0.20569 0.20804 0.21252 0.21269 Alpha virt. eigenvalues -- 0.23362 0.23492 0.24761 0.25458 0.26872 Alpha virt. eigenvalues -- 0.32587 0.37479 0.48675 0.49531 0.51715 Alpha virt. eigenvalues -- 0.54402 0.54765 0.55704 0.57276 0.58197 Alpha virt. eigenvalues -- 0.58279 0.60672 0.61706 0.62047 0.63210 Alpha virt. eigenvalues -- 0.63648 0.63740 0.65223 0.66329 0.66579 Alpha virt. eigenvalues -- 0.69261 0.70966 0.71514 0.73852 0.74485 Alpha virt. eigenvalues -- 0.74751 0.76101 0.77023 0.77508 0.81147 Alpha virt. eigenvalues -- 0.82976 0.85068 0.85900 0.86135 0.86972 Alpha virt. eigenvalues -- 0.87386 0.89110 0.89771 0.92818 0.98073 Alpha virt. eigenvalues -- 1.02088 1.04052 1.04381 1.05159 1.05608 Alpha virt. eigenvalues -- 1.05772 1.11614 1.31420 1.49031 1.50421 Alpha virt. eigenvalues -- 1.51070 1.51501 1.52353 1.52922 1.56502 Alpha virt. eigenvalues -- 1.57666 1.61406 1.62393 1.64139 1.65443 Alpha virt. eigenvalues -- 1.66816 1.68948 1.69152 1.71922 1.74988 Alpha virt. eigenvalues -- 1.79250 1.82363 1.82987 1.83940 1.84959 Alpha virt. eigenvalues -- 1.92888 2.10139 2.27763 2.35156 2.45761 Alpha virt. eigenvalues -- 2.49283 2.88238 3.66334 3.86564 4.31620 Alpha virt. eigenvalues -- 7.37282 7.57523 7.60047 7.62686 7.68492 Alpha virt. eigenvalues -- 7.70134 7.72980 17.12231 17.12388 17.12540 Alpha virt. eigenvalues -- 17.14184 17.15975 17.16571 17.17415 17.20059 Alpha virt. eigenvalues -- 17.21332 17.22194 17.22896 17.24301 17.24733 Alpha virt. eigenvalues -- 17.26483 17.26802 17.29285 17.31011 17.31415 Alpha virt. eigenvalues -- 17.34333 17.34437 17.35693 35.32168 188.48373 Alpha virt. eigenvalues -- 188.70831 188.73135 188.76746 188.83608 188.85504 Alpha virt. eigenvalues -- 188.87275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.033907 0.035120 -0.051383 -0.000692 -0.000692 -0.051383 2 S 0.035120 16.045851 0.022290 -0.047428 0.005240 -0.001401 3 S -0.051383 0.022290 16.073528 0.033267 -0.000342 0.002763 4 S -0.000692 -0.047428 0.033267 15.776864 -0.073955 -0.000342 5 S -0.000692 0.005240 -0.000342 -0.073955 15.776865 0.033267 6 S -0.051383 -0.001401 0.002763 -0.000342 0.033267 16.073527 7 S 0.035120 -0.051256 -0.001401 0.005240 -0.047427 0.022290 8 N 0.001493 0.001932 -0.036828 0.152015 0.152014 -0.036827 9 H 0.000353 -0.000773 -0.001852 -0.064146 -0.064146 -0.001852 7 8 9 1 S 0.035120 0.001493 0.000353 2 S -0.051256 0.001932 -0.000773 3 S -0.001401 -0.036828 -0.001852 4 S 0.005240 0.152015 -0.064146 5 S -0.047427 0.152014 -0.064146 6 S 0.022290 -0.036827 -0.001852 7 S 16.045851 0.001932 -0.000773 8 N 0.001932 7.057756 0.342018 9 H -0.000773 0.342018 0.492939 Mulliken charges: 1 1 S -0.001844 2 S -0.009575 3 S -0.040042 4 S 0.219176 5 S 0.219176 6 S -0.040041 7 S -0.009576 8 N -0.635506 9 H 0.298232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.001844 2 S -0.009575 3 S -0.040042 4 S 0.219176 5 S 0.219176 6 S -0.040041 7 S -0.009576 8 N -0.337273 Electronic spatial extent (au): = 2676.3880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 1.5945 Z= 0.8771 Tot= 1.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.2179 YY= -95.7045 ZZ= -98.6333 XY= -0.0068 XZ= -0.0034 YZ= 3.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3659 YY= 3.1474 ZZ= 0.2186 XY= -0.0068 XZ= -0.0034 YZ= 3.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= 20.8934 ZZZ= 3.7715 XYY= -0.0200 XXY= 0.8033 XXZ= -4.0768 XZZ= -0.0081 YZZ= 7.8061 YYZ= 9.5042 XYZ= -0.0140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1819.4873 YYYY= -1723.0567 ZZZZ= -284.7313 XXXY= -0.0086 XXXZ= 0.0191 YYYX= -0.0839 YYYZ= 25.1040 ZZZX= -0.0137 ZZZY= 13.2257 XXYY= -602.5560 XXZZ= -336.6729 YYZZ= -310.9975 XXYZ= -6.1520 YYXZ= -0.0387 ZZXY= -0.0251 N-N= 1.065894261970D+03 E-N=-8.889212376110D+03 KE= 2.839040073440D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-311G(d,p)\H1N1S7\SCAN-USER-1\19-Nov -2013\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\S7NH 6311G Optimisation\\0,1\S,-0.0007469454,-2.3620701 801,0.3761968083\S,-1.7135594689,-1.5270169787,-0.5187026487\S,-2.2600 972488,0.187810144,0.5970144351\S,-1.5100899328,1.9213543996,-0.364165 8906\S,1.5112877507,1.9203842966,-0.364183481\S,2.2602149258,0.1863808 401,0.5970118014\S,1.7126088198,-1.5281151117,-0.5186893312\N,0.000734 6741,2.3309309286,0.2850624336\H,0.0008774256,2.7598046615,1.202258873 1\\Version=ES64L-G09RevD.01\State=1-A\HF=-2842.8717314\RMSD=4.437e-10\ RMSF=1.686e-06\Dipole=0.000199,0.6269784,0.3456783\Quadrupole=-2.50250 43,2.3352575,0.1672468,0.0015085,0.0007726,2.4123111\PG=C01 [X(H1N1S7) ]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 16 minutes 23.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:54:18 2013.