Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83515/Gau-2268.inp" -scrdir="/home/scan-user-1/run/83515/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2273. 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.5770481.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- S7NH Hin Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.0007 -2.3513 0.3783 S -1.706 -1.5231 -0.5147 S -2.2531 0.1884 0.5911 S -1.5139 1.9131 -0.3639 S 1.5152 1.9121 -0.3639 S 2.2533 0.187 0.5911 S 1.705 -1.5242 -0.5147 N 0.0007 2.3471 0.2762 H 0.0635 2.0108 1.2493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0956 estimate D2E/DX2 ! ! R2 R(1,7) 2.0955 estimate D2E/DX2 ! ! R3 R(2,3) 2.1098 estimate D2E/DX2 ! ! R4 R(3,4) 2.1055 estimate D2E/DX2 ! ! R5 R(4,8) 1.7006 estimate D2E/DX2 ! ! R6 R(5,6) 2.1054 estimate D2E/DX2 ! ! R7 R(5,8) 1.7008 estimate D2E/DX2 ! ! R8 R(6,7) 2.1099 estimate D2E/DX2 ! ! R9 R(8,9) 1.0315 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.9537 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.9551 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.6169 estimate D2E/DX2 ! ! A4 A(3,4,8) 110.5489 estimate D2E/DX2 ! ! A5 A(6,5,8) 110.5501 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.6152 estimate D2E/DX2 ! ! A7 A(1,7,6) 107.9573 estimate D2E/DX2 ! ! A8 A(4,8,5) 125.8837 estimate D2E/DX2 ! ! A9 A(4,8,9) 109.0326 estimate D2E/DX2 ! ! A10 A(5,8,9) 102.5593 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -90.8991 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 90.9005 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 98.2015 estimate D2E/DX2 ! ! D4 D(2,3,4,8) -93.608 estimate D2E/DX2 ! ! D5 D(3,4,8,5) 95.1492 estimate D2E/DX2 ! ! D6 D(3,4,8,9) -27.0911 estimate D2E/DX2 ! ! D7 D(8,5,6,7) 93.6035 estimate D2E/DX2 ! ! D8 D(6,5,8,4) -95.1501 estimate D2E/DX2 ! ! D9 D(6,5,8,9) 29.8469 estimate D2E/DX2 ! ! D10 D(5,6,7,1) -98.2027 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000700 -2.351300 0.378300 2 16 0 -1.706000 -1.523100 -0.514700 3 16 0 -2.253100 0.188400 0.591100 4 16 0 -1.513900 1.913100 -0.363900 5 16 0 1.515200 1.912100 -0.363900 6 16 0 2.253300 0.187000 0.591100 7 16 0 1.705000 -1.524200 -0.514700 8 7 0 0.000700 2.347100 0.276200 9 1 0 0.063500 2.010800 1.249300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095570 0.000000 3 S 3.401274 2.109821 0.000000 4 S 4.585384 3.444868 2.105477 0.000000 5 S 4.585345 4.711631 4.252441 3.029100 0.000000 6 S 3.401289 4.452336 4.506400 4.252440 2.105418 7 S 2.095461 3.411000 4.452230 4.711591 3.444840 8 N 4.699509 4.303115 3.136680 1.700617 1.700783 9 H 4.448672 4.327964 3.020100 2.258351 2.172461 6 7 8 9 6 S 0.000000 7 S 2.109889 0.000000 8 N 3.136782 4.303153 0.000000 9 H 2.924841 4.278135 1.031487 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 -0.055592 -2.345605 0.371584 2 16 0 -1.741392 -1.475609 -0.518696 3 16 0 -2.248405 0.245087 0.591929 4 16 0 -1.469572 1.954781 -0.358542 5 16 0 1.558689 1.883489 -0.359344 6 16 0 2.256749 0.139113 0.590736 7 16 0 1.668664 -1.555864 -0.519599 8 7 0 0.054820 2.351760 0.282344 9 1 0 0.109994 2.011426 1.254503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7245595 0.7095518 0.3887873 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1070.7827190539 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.67009194 A.U. after 17 cycles NFock= 17 Conv=0.38D-09 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95308 -88.95120 -88.94342 -88.94143 -88.94119 Alpha occ. eigenvalues -- -88.94050 -88.94039 -14.42480 -8.01185 -8.01025 Alpha occ. eigenvalues -- -8.00522 -8.00347 -8.00327 -8.00262 -8.00251 Alpha occ. eigenvalues -- -5.97811 -5.97642 -5.97328 -5.97171 -5.97028 Alpha occ. eigenvalues -- -5.96849 -5.96828 -5.96757 -5.96747 -5.96656 Alpha occ. eigenvalues -- -5.96513 -5.96461 -5.96439 -5.96401 -5.96391 Alpha occ. eigenvalues -- -5.96355 -5.95908 -5.95761 -5.95744 -5.95649 Alpha occ. eigenvalues -- -5.95638 -0.97948 -0.86527 -0.84829 -0.78303 Alpha occ. eigenvalues -- -0.77557 -0.66957 -0.66722 -0.60542 -0.51953 Alpha occ. eigenvalues -- -0.49500 -0.45490 -0.43153 -0.41419 -0.39515 Alpha occ. eigenvalues -- -0.38960 -0.37938 -0.34976 -0.32507 -0.29477 Alpha occ. eigenvalues -- -0.29161 -0.28104 -0.28008 -0.27599 -0.25899 Alpha virt. eigenvalues -- -0.09900 -0.09265 -0.07023 -0.05234 -0.04821 Alpha virt. eigenvalues -- -0.04449 -0.02995 0.04086 0.08682 0.20488 Alpha virt. eigenvalues -- 0.25007 0.26006 0.26631 0.27079 0.27574 Alpha virt. eigenvalues -- 0.27775 0.29373 0.30038 0.31632 0.32162 Alpha virt. eigenvalues -- 0.32659 0.33145 0.34434 0.35589 0.36924 Alpha virt. eigenvalues -- 0.37816 0.38562 0.38619 0.40139 0.40342 Alpha virt. eigenvalues -- 0.42462 0.43714 0.44636 0.46667 0.47721 Alpha virt. eigenvalues -- 0.49447 0.52194 0.56937 0.57639 0.61741 Alpha virt. eigenvalues -- 0.61917 0.62439 0.63941 0.64560 0.65159 Alpha virt. eigenvalues -- 0.68999 0.69140 0.70670 0.71920 0.72379 Alpha virt. eigenvalues -- 0.72436 0.73026 0.76393 0.76695 0.76854 Alpha virt. eigenvalues -- 0.78830 0.79604 0.79907 0.81688 0.84449 Alpha virt. eigenvalues -- 0.88229 0.89938 0.90481 0.91507 0.92181 Alpha virt. eigenvalues -- 0.92634 0.93946 0.97842 1.04665 1.06307 Alpha virt. eigenvalues -- 1.08063 1.14243 1.16292 1.17366 1.18279 Alpha virt. eigenvalues -- 1.19787 1.32438 1.59679 1.66164 2.04513 Alpha virt. eigenvalues -- 2.23492 2.24931 2.49493 2.56062 3.24242 Alpha virt. eigenvalues -- 3.69785 3.73196 3.76582 3.86482 3.88145 Alpha virt. eigenvalues -- 3.89333 3.93380 3.94377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.961091 0.074815 -0.052657 -0.000775 -0.000793 -0.052586 2 S 0.074815 15.993053 0.040552 -0.050293 0.005376 -0.001985 3 S -0.052657 0.040552 16.006875 0.086019 -0.003310 0.007738 4 S -0.000775 -0.050293 0.086019 15.719335 -0.045068 -0.003359 5 S -0.000793 0.005376 -0.003310 -0.045068 15.740484 0.083133 6 S -0.052586 -0.001985 0.007738 -0.003359 0.083133 16.015246 7 S 0.075638 -0.056634 -0.002013 0.005379 -0.050012 0.038187 8 N 0.001086 0.001196 -0.030813 0.099665 0.098777 -0.031569 9 H 0.000180 -0.000525 0.003624 -0.041295 -0.049324 0.005120 7 8 9 1 S 0.075638 0.001086 0.000180 2 S -0.056634 0.001196 -0.000525 3 S -0.002013 -0.030813 0.003624 4 S 0.005379 0.099665 -0.041295 5 S -0.050012 0.098777 -0.049324 6 S 0.038187 -0.031569 0.005120 7 S 15.993686 0.001158 -0.000589 8 N 0.001158 7.156796 0.331647 9 H -0.000589 0.331647 0.442053 Mulliken charges: 1 1 S -0.005999 2 S -0.005555 3 S -0.056015 4 S 0.230392 5 S 0.220737 6 S -0.059926 7 S -0.004802 8 N -0.627943 9 H 0.309109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.005999 2 S -0.005555 3 S -0.056015 4 S 0.230392 5 S 0.220737 6 S -0.059926 7 S -0.004802 8 N -0.318833 Electronic spatial extent (au): = 2650.7365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0041 Y= 0.2414 Z= 0.8734 Tot= 0.9062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.3126 YY= -99.3492 ZZ= -96.8397 XY= 0.0105 XZ= 0.1829 YZ= 1.4618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8121 YY= -0.8487 ZZ= 1.6608 XY= 0.0105 XZ= 0.1829 YZ= 1.4618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3718 YYY= -3.0027 ZZZ= 4.3689 XYY= -0.0474 XXY= -0.2121 XXZ= -2.9085 XZZ= 0.1356 YZZ= 5.0210 YYZ= 0.9540 XYZ= 0.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1742.5614 YYYY= -1722.0429 ZZZZ= -263.5645 XXXY= -0.7621 XXXZ= -0.2556 YYYX= 0.0635 YYYZ= -6.2316 ZZZX= 0.6160 ZZZY= 10.4802 XXYY= -578.6400 XXZZ= -325.6452 YYZZ= -309.7869 XXYZ= -5.5333 YYXZ= 0.8041 ZZXY= 0.4221 N-N= 1.070782719054D+03 E-N=-8.892566298794D+03 KE= 2.833683968882D+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 0.000039510 0.000091543 0.000069184 2 16 -0.000729956 -0.002494823 -0.000076418 3 16 0.003812090 0.002274789 -0.004261138 4 16 -0.019396624 -0.003256790 -0.010101155 5 16 0.022542480 -0.002768610 -0.017513023 6 16 -0.004031687 0.002313537 -0.003869893 7 16 0.000700433 -0.002648948 -0.000119253 8 7 0.005564922 -0.014226417 0.034524240 9 1 -0.008501168 0.020715718 0.001347455 ------------------------------------------------------------------- Cartesian Forces: Max 0.034524240 RMS 0.011103318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025979741 RMS 0.009488076 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00650 0.00721 0.02771 0.05670 0.06703 Eigenvalues --- 0.09502 0.11984 0.14086 0.15373 0.24337 Eigenvalues --- 0.24367 0.24539 0.24789 0.24859 0.24998 Eigenvalues --- 0.25000 0.25525 0.25585 0.35484 0.35677 Eigenvalues --- 0.42555 RFO step: Lambda=-1.88157800D-02 EMin= 6.50082340D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10227630 RMS(Int)= 0.03396803 Iteration 2 RMS(Cart)= 0.03910400 RMS(Int)= 0.00380681 Iteration 3 RMS(Cart)= 0.00187788 RMS(Int)= 0.00301339 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00301338 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00301338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96005 -0.00010 0.00000 0.00044 0.00024 3.96029 R2 3.95985 0.00002 0.00000 0.00039 0.00008 3.95993 R3 3.98698 0.00186 0.00000 0.00707 0.00695 3.99393 R4 3.97877 -0.00297 0.00000 -0.01107 -0.01090 3.96787 R5 3.21370 0.02089 0.00000 0.05488 0.05511 3.26881 R6 3.97866 -0.00261 0.00000 -0.01031 -0.01027 3.96840 R7 3.21401 0.02598 0.00000 0.06861 0.06893 3.28294 R8 3.98711 0.00191 0.00000 0.00757 0.00754 3.99465 R9 1.94923 -0.00600 0.00000 -0.01350 -0.01350 1.93572 A1 1.90160 -0.00195 0.00000 0.00142 -0.00024 1.90136 A2 1.88417 0.00137 0.00000 -0.00208 -0.00190 1.88227 A3 1.91318 0.00676 0.00000 0.02344 0.02445 1.93762 A4 1.92944 -0.00149 0.00000 -0.00334 -0.00302 1.92642 A5 1.92946 -0.00305 0.00000 -0.00884 -0.00807 1.92139 A6 1.91315 0.00785 0.00000 0.02543 0.02545 1.93860 A7 1.88421 0.00108 0.00000 -0.00255 -0.00184 1.88237 A8 2.19708 -0.01771 0.00000 -0.05028 -0.05593 2.14115 A9 1.90298 0.00580 0.00000 0.09538 0.08542 1.98840 A10 1.79000 0.02074 0.00000 0.18630 0.17746 1.96746 D1 -1.58649 -0.00122 0.00000 0.01514 0.01482 -1.57167 D2 1.58651 0.00081 0.00000 -0.01165 -0.01134 1.57518 D3 1.71394 -0.00257 0.00000 0.00122 0.00051 1.71445 D4 -1.63377 -0.00432 0.00000 -0.03291 -0.03411 -1.66788 D5 1.66067 0.00506 0.00000 -0.00661 -0.00432 1.65635 D6 -0.47283 -0.01711 0.00000 -0.34618 -0.34718 -0.82001 D7 1.63369 0.00320 0.00000 0.02600 0.02831 1.66200 D8 -1.66068 -0.00325 0.00000 0.01521 0.01139 -1.64930 D9 0.52093 0.01298 0.00000 0.30883 0.31317 0.83409 D10 -1.71396 0.00158 0.00000 -0.00914 -0.00785 -1.72181 Item Value Threshold Converged? Maximum Force 0.025980 0.000015 NO RMS Force 0.009488 0.000010 NO Maximum Displacement 0.630044 0.000060 NO RMS Displacement 0.134352 0.000040 NO Predicted change in Energy=-1.226565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000361 -2.414720 0.347721 2 16 0 -1.707811 -1.579440 -0.534815 3 16 0 -2.229669 0.145501 0.569320 4 16 0 -1.508723 1.883182 -0.363136 5 16 0 1.533514 1.881361 -0.369721 6 16 0 2.241789 0.135585 0.557938 7 16 0 1.703013 -1.584279 -0.546720 8 7 0 0.009902 2.348506 0.321978 9 1 0 0.022346 2.344205 1.346235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095697 0.000000 3 S 3.402007 2.113497 0.000000 4 S 4.610036 3.472587 2.099708 0.000000 5 S 4.617771 4.744533 4.249301 3.042244 0.000000 6 S 3.402276 4.442383 4.471484 4.238963 2.099985 7 S 2.095505 3.410849 4.438882 4.729930 3.474294 8 N 4.763306 4.371887 3.151205 1.729778 1.737258 9 H 4.862603 4.682604 3.241831 2.340654 2.332886 6 7 8 9 6 S 0.000000 7 S 2.113878 0.000000 8 N 3.151827 4.368988 0.000000 9 H 3.228829 4.673425 1.024341 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 -2.340030 -0.332049 0.384564 2 16 0 -1.765495 1.473786 -0.510321 3 16 0 -0.123574 2.241687 0.576553 4 16 0 1.691307 1.773137 -0.369724 5 16 0 2.125051 -1.238028 -0.367812 6 16 0 0.506759 -2.185145 0.577725 7 16 0 -1.282008 -1.902621 -0.512674 8 7 0 2.375183 0.339564 0.315342 9 1 0 2.381559 0.330798 1.339625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7140737 0.7104780 0.3858434 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1066.4655990467 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762929 0.001934 -0.001290 0.646478 Ang= 80.55 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68052463 A.U. after 16 cycles NFock= 16 Conv=0.36D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034033 0.000226565 -0.000062399 2 16 0.000458432 -0.000131710 -0.000165810 3 16 -0.000035444 0.000584733 -0.001693371 4 16 0.002846584 0.001028765 0.004704755 5 16 -0.004499754 0.000586346 0.004891071 6 16 0.000166997 0.000899032 -0.001808315 7 16 -0.000358833 -0.000035350 -0.000185639 8 7 0.002550740 -0.008582023 -0.001048524 9 1 -0.001094689 0.005423643 -0.004631768 ------------------------------------------------------------------- Cartesian Forces: Max 0.008582023 RMS 0.002834492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755871 RMS 0.002259694 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-02 DEPred=-1.23D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 5.0454D-01 1.5666D+00 Trust test= 8.51D-01 RLast= 5.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00679 0.02479 0.05681 0.06684 Eigenvalues --- 0.09802 0.11977 0.13820 0.15404 0.23075 Eigenvalues --- 0.24358 0.24527 0.24789 0.24808 0.25000 Eigenvalues --- 0.25341 0.25523 0.25588 0.35661 0.38058 Eigenvalues --- 0.42650 RFO step: Lambda=-2.21901957D-03 EMin= 6.47652681D-03 Quartic linear search produced a step of 0.21226. Iteration 1 RMS(Cart)= 0.07270334 RMS(Int)= 0.00847597 Iteration 2 RMS(Cart)= 0.00781602 RMS(Int)= 0.00218636 Iteration 3 RMS(Cart)= 0.00009611 RMS(Int)= 0.00218383 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00218383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96029 -0.00002 0.00005 -0.00184 -0.00188 3.95842 R2 3.95993 0.00000 0.00002 -0.00171 -0.00185 3.95808 R3 3.99393 0.00027 0.00147 -0.00086 0.00052 3.99445 R4 3.96787 -0.00146 -0.00231 -0.00372 -0.00596 3.96192 R5 3.26881 -0.00444 0.01170 -0.02631 -0.01451 3.25429 R6 3.96840 -0.00181 -0.00218 -0.00559 -0.00774 3.96066 R7 3.28294 -0.00576 0.01463 -0.03391 -0.01911 3.26383 R8 3.99465 0.00013 0.00160 -0.00164 -0.00002 3.99463 R9 1.93572 -0.00467 -0.00287 -0.01003 -0.01290 1.92282 A1 1.90136 -0.00056 -0.00005 -0.00264 -0.00386 1.89750 A2 1.88227 0.00049 -0.00040 -0.00047 -0.00084 1.88143 A3 1.93762 -0.00142 0.00519 -0.00812 -0.00256 1.93506 A4 1.92642 0.00189 -0.00064 0.02236 0.02151 1.94793 A5 1.92139 0.00263 -0.00171 0.02768 0.02611 1.94750 A6 1.93860 -0.00149 0.00540 -0.00966 -0.00431 1.93429 A7 1.88237 0.00020 -0.00039 -0.00116 -0.00109 1.88128 A8 2.14115 0.00007 -0.01187 0.03659 0.01962 2.16077 A9 1.98840 0.00022 0.01813 0.01424 0.02521 2.01361 A10 1.96746 0.00203 0.03767 0.00747 0.03844 2.00589 D1 -1.57167 -0.00036 0.00314 -0.01007 -0.00703 -1.57870 D2 1.57518 0.00047 -0.00241 -0.00944 -0.01160 1.56358 D3 1.71445 -0.00103 0.00011 0.02054 0.01999 1.73444 D4 -1.66788 0.00037 -0.00724 0.02353 0.01571 -1.65217 D5 1.65635 -0.00071 -0.00092 -0.06673 -0.06653 1.58982 D6 -0.82001 -0.00510 -0.07369 -0.16030 -0.23451 -1.05452 D7 1.66200 -0.00034 0.00601 0.00300 0.01045 1.67245 D8 -1.64930 0.00057 0.00242 0.04095 0.04159 -1.60771 D9 0.83409 0.00432 0.06647 0.13564 0.20449 1.03858 D10 -1.72181 0.00117 -0.00167 0.00293 0.00228 -1.71952 Item Value Threshold Converged? Maximum Force 0.005756 0.000015 NO RMS Force 0.002260 0.000010 NO Maximum Displacement 0.362765 0.000060 NO RMS Displacement 0.077961 0.000040 NO Predicted change in Energy=-1.277204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000484 -2.450048 0.310933 2 16 0 -1.696223 -1.585361 -0.563463 3 16 0 -2.221061 0.110662 0.583741 4 16 0 -1.517721 1.868415 -0.316908 5 16 0 1.524811 1.846737 -0.342282 6 16 0 2.234264 0.099213 0.571822 7 16 0 1.708240 -1.607370 -0.559241 8 7 0 0.009573 2.341479 0.322784 9 1 0 0.022600 2.536172 1.321414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094703 0.000000 3 S 3.400385 2.113771 0.000000 4 S 4.620099 3.467164 2.096557 0.000000 5 S 4.606038 4.712036 4.231198 3.042715 0.000000 6 S 3.400131 4.424408 4.455355 4.242323 2.095889 7 S 2.094528 3.404537 4.438181 4.748330 3.465772 8 N 4.791552 4.372099 3.165497 1.722099 1.727145 9 H 5.087631 4.847076 3.385450 2.345759 2.345175 6 7 8 9 6 S 0.000000 7 S 2.113866 0.000000 8 N 3.168442 4.388262 0.000000 9 H 3.375221 4.852544 1.017514 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 -2.330455 0.432369 0.380619 2 16 0 -1.196678 1.946425 -0.519362 3 16 0 0.593453 2.156214 0.584923 4 16 0 2.173769 1.149801 -0.355974 5 16 0 1.605129 -1.839264 -0.372003 6 16 0 -0.218661 -2.224501 0.586190 7 16 0 -1.829958 -1.398663 -0.504747 8 7 0 2.380123 -0.438600 0.276501 9 1 0 2.593549 -0.487901 1.270158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7176909 0.7083381 0.3861695 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1067.0584959905 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986870 0.000063 -0.000856 0.161512 Ang= 18.59 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68227647 A.U. after 15 cycles NFock= 15 Conv=0.73D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000077055 0.000143627 -0.000076489 2 16 0.000265481 0.000289895 -0.000245084 3 16 -0.000472621 -0.000380177 0.000733776 4 16 0.004101503 0.002629047 0.001949935 5 16 -0.004695731 0.003413369 0.002521160 6 16 0.000413943 -0.000357859 0.000465894 7 16 -0.000468841 0.000530818 -0.000148378 8 7 0.001191779 -0.008075892 -0.004546282 9 1 -0.000258458 0.001807173 -0.000654532 ------------------------------------------------------------------- Cartesian Forces: Max 0.008075892 RMS 0.002440835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006230258 RMS 0.001824988 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.75D-03 DEPred=-1.28D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 8.4853D-01 9.8790D-01 Trust test= 1.37D+00 RLast= 3.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.00700 0.01327 0.05689 0.06461 Eigenvalues --- 0.09693 0.12185 0.14540 0.15500 0.23698 Eigenvalues --- 0.24352 0.24538 0.24789 0.24862 0.25155 Eigenvalues --- 0.25213 0.25526 0.25614 0.35671 0.36932 Eigenvalues --- 0.42595 RFO step: Lambda=-9.80408445D-04 EMin= 6.39353799D-03 Quartic linear search produced a step of 0.44309. Iteration 1 RMS(Cart)= 0.06395721 RMS(Int)= 0.00510983 Iteration 2 RMS(Cart)= 0.00359316 RMS(Int)= 0.00313224 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00313223 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00313223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95842 -0.00018 -0.00083 -0.00094 -0.00198 3.95643 R2 3.95808 -0.00001 -0.00082 -0.00021 -0.00157 3.95652 R3 3.99445 -0.00022 0.00023 -0.00166 -0.00162 3.99282 R4 3.96192 0.00020 -0.00264 0.00231 0.00006 3.96198 R5 3.25429 -0.00502 -0.00643 -0.02082 -0.02693 3.22736 R6 3.96066 0.00002 -0.00343 0.00108 -0.00239 3.95827 R7 3.26383 -0.00623 -0.00847 -0.02572 -0.03369 3.23015 R8 3.99463 -0.00015 -0.00001 -0.00119 -0.00125 3.99337 R9 1.92282 -0.00030 -0.00572 0.00058 -0.00513 1.91769 A1 1.89750 0.00029 -0.00171 -0.00022 -0.00447 1.89303 A2 1.88143 -0.00041 -0.00037 -0.00172 -0.00231 1.87913 A3 1.93506 -0.00233 -0.00114 -0.01189 -0.01234 1.92272 A4 1.94793 0.00008 0.00953 -0.00220 0.00802 1.95595 A5 1.94750 -0.00047 0.01157 -0.00447 0.00762 1.95513 A6 1.93429 -0.00218 -0.00191 -0.01407 -0.01618 1.91810 A7 1.88128 0.00020 -0.00048 0.00326 0.00247 1.88375 A8 2.16077 0.00299 0.00869 0.03485 0.03628 2.19705 A9 2.01361 -0.00102 0.01117 0.01227 0.01333 2.02694 A10 2.00589 -0.00042 0.01703 0.01471 0.02192 2.02782 D1 -1.57870 0.00019 -0.00312 -0.01773 -0.01970 -1.59841 D2 1.56358 0.00017 -0.00514 0.09650 0.09198 1.65556 D3 1.73444 0.00003 0.00886 -0.08347 -0.07479 1.65964 D4 -1.65217 0.00028 0.00696 0.01360 0.02003 -1.63214 D5 1.58982 0.00158 -0.02948 0.11261 0.08498 1.67479 D6 -1.05452 -0.00169 -0.10391 -0.03022 -0.13421 -1.18873 D7 1.67245 -0.00080 0.00463 -0.11573 -0.10849 1.56396 D8 -1.60771 -0.00110 0.01843 -0.02766 -0.01038 -1.61809 D9 1.03858 0.00200 0.09061 0.11395 0.20672 1.24531 D10 -1.71952 -0.00031 0.00101 0.00373 0.00721 -1.71232 Item Value Threshold Converged? Maximum Force 0.006230 0.000015 NO RMS Force 0.001825 0.000010 NO Maximum Displacement 0.139727 0.000060 NO RMS Displacement 0.064431 0.000040 NO Predicted change in Energy=-8.162937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000264 -2.406220 0.336145 2 16 0 -1.722488 -1.607461 -0.546646 3 16 0 -2.276862 0.103500 0.562263 4 16 0 -1.488252 1.829405 -0.329380 5 16 0 1.554430 1.859190 -0.287738 6 16 0 2.301631 0.089767 0.547898 7 16 0 1.674415 -1.569175 -0.601073 8 7 0 0.019199 2.267539 0.343205 9 1 0 0.002191 2.593354 1.304127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.093655 0.000000 3 S 3.395986 2.112912 0.000000 4 S 4.538452 3.451683 2.096587 0.000000 5 S 4.582578 4.777331 4.299272 3.043113 0.000000 6 S 3.401986 4.502459 4.578536 4.261358 2.094625 7 S 2.093698 3.397554 4.445647 4.650443 3.444744 8 N 4.673804 4.340614 3.162743 1.707847 1.709319 9 H 5.092419 4.903746 3.455983 2.339527 2.341469 6 7 8 9 6 S 0.000000 7 S 2.113203 0.000000 8 N 3.161342 4.283897 0.000000 9 H 3.482421 4.873682 1.014799 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 -0.918318 -2.133198 0.414045 2 16 0 -2.197253 -0.747259 -0.495287 3 16 0 -2.026382 1.073467 0.563088 4 16 0 -0.632202 2.326887 -0.375464 5 16 0 2.178734 1.162042 -0.327363 6 16 0 2.179740 -0.735269 0.560141 7 16 0 0.941992 -2.045824 -0.542606 8 7 0 0.932287 2.156769 0.287992 9 1 0 1.053009 2.489109 1.239199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7300431 0.6976069 0.3858862 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1067.8662567503 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.781489 -0.000430 -0.000807 -0.623918 Ang= -77.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68270520 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000109935 -0.000755797 -0.000451153 2 16 0.000022783 0.000986414 0.000406342 3 16 0.000765385 -0.001236437 0.001360470 4 16 0.001426368 0.003242154 -0.001679848 5 16 -0.002891848 0.002365932 -0.002236634 6 16 -0.001216162 -0.001440960 0.001935345 7 16 0.001222208 -0.000198416 -0.000045953 8 7 0.000574615 -0.003399124 -0.000155335 9 1 -0.000013284 0.000436235 0.000866767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399124 RMS 0.001514232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002960583 RMS 0.001405237 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.29D-04 DEPred=-8.16D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.4270D+00 9.4481D-01 Trust test= 5.25D-01 RLast= 3.15D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.00673 0.01804 0.05456 0.06770 Eigenvalues --- 0.09875 0.12960 0.14147 0.15622 0.23398 Eigenvalues --- 0.24360 0.24545 0.24792 0.25023 0.25136 Eigenvalues --- 0.25508 0.25595 0.26598 0.35087 0.35686 Eigenvalues --- 0.42708 RFO step: Lambda=-9.53041955D-04 EMin= 6.10627056D-03 Quartic linear search produced a step of -0.27468. Iteration 1 RMS(Cart)= 0.09532109 RMS(Int)= 0.00454821 Iteration 2 RMS(Cart)= 0.00447423 RMS(Int)= 0.00130640 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00130639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95643 0.00000 0.00054 0.00074 0.00157 3.95800 R2 3.95652 -0.00038 0.00043 0.00044 0.00076 3.95728 R3 3.99282 -0.00012 0.00045 -0.00087 -0.00058 3.99225 R4 3.96198 0.00136 -0.00002 0.00204 0.00223 3.96420 R5 3.22736 -0.00216 0.00740 -0.03021 -0.02303 3.20434 R6 3.95827 0.00208 0.00066 0.00299 0.00336 3.96163 R7 3.23015 -0.00234 0.00925 -0.03679 -0.02749 3.20266 R8 3.99337 -0.00038 0.00034 -0.00127 -0.00073 3.99264 R9 1.91769 0.00096 0.00141 -0.00320 -0.00179 1.91590 A1 1.89303 0.00025 0.00123 0.00217 0.00188 1.89491 A2 1.87913 0.00071 0.00063 0.00704 0.00643 1.88556 A3 1.92272 0.00024 0.00339 -0.01792 -0.01538 1.90734 A4 1.95595 -0.00296 -0.00220 -0.01443 -0.01878 1.93717 A5 1.95513 -0.00119 -0.00209 -0.01167 -0.01578 1.93935 A6 1.91810 0.00073 0.00445 -0.01196 -0.00924 1.90887 A7 1.88375 -0.00193 -0.00068 0.00010 -0.00176 1.88199 A8 2.19705 0.00046 -0.00996 0.01905 0.00882 2.20587 A9 2.02694 0.00001 -0.00366 0.00516 0.00295 2.02988 A10 2.02782 -0.00013 -0.00602 0.00830 0.00391 2.03173 D1 -1.59841 0.00070 0.00541 0.00686 0.01438 -1.58402 D2 1.65556 -0.00258 -0.02527 -0.09523 -0.12006 1.53550 D3 1.65964 0.00204 0.02054 0.08839 0.10893 1.76857 D4 -1.63214 -0.00055 -0.00550 0.00842 0.00561 -1.62653 D5 1.67479 0.00086 -0.02334 -0.07272 -0.09618 1.57861 D6 -1.18873 -0.00061 0.03686 -0.21484 -0.17691 -1.36563 D7 1.56396 0.00261 0.02980 0.09688 0.12692 1.69088 D8 -1.61809 -0.00185 0.00285 -0.01811 -0.01300 -1.63109 D9 1.24531 -0.00037 -0.05678 0.12363 0.06766 1.31297 D10 -1.71232 -0.00112 -0.00198 -0.00908 -0.00826 -1.72057 Item Value Threshold Converged? Maximum Force 0.002961 0.000015 NO RMS Force 0.001405 0.000010 NO Maximum Displacement 0.222986 0.000060 NO RMS Displacement 0.095287 0.000040 NO Predicted change in Energy=-5.721107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000239 -2.478037 0.254855 2 16 0 -1.679758 -1.559195 -0.593797 3 16 0 -2.212268 0.082871 0.624053 4 16 0 -1.523753 1.854992 -0.262603 5 16 0 1.501461 1.808894 -0.318429 6 16 0 2.219579 0.072672 0.611490 7 16 0 1.720593 -1.609913 -0.564906 8 7 0 0.007597 2.276263 0.331337 9 1 0 0.030311 2.711354 1.246800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094486 0.000000 3 S 3.404371 2.112606 0.000000 4 S 4.622278 3.433759 2.097767 0.000000 5 S 4.578220 4.641121 4.202287 3.026081 0.000000 6 S 3.399820 4.395513 4.431876 4.237126 2.096403 7 S 2.094102 3.400852 4.443707 4.756337 3.434678 8 N 4.754921 4.291128 3.134398 1.695661 1.694775 9 H 5.283430 4.954767 3.510826 2.329543 2.329948 6 7 8 9 6 S 0.000000 7 S 2.112815 0.000000 8 N 3.134831 4.340504 0.000000 9 H 3.486997 4.981233 1.013851 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 2.125372 -1.064469 0.356689 2 16 0 0.587176 -2.171830 -0.534701 3 16 0 -1.165458 -1.897940 0.612628 4 16 0 -2.409173 -0.505622 -0.344059 5 16 0 -1.016910 2.180797 -0.387896 6 16 0 0.820235 2.064199 0.615204 7 16 0 2.147586 0.849616 -0.492458 8 7 0 -2.125897 1.061954 0.237083 9 1 0 -2.539999 1.290290 1.133897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7278554 0.7092461 0.3901151 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.0367103326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.727230 -0.000887 0.000878 -0.686393 Ang= -86.69 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68274337 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000242473 0.000686048 0.000000094 2 16 -0.000773985 -0.000522679 -0.000086338 3 16 -0.000741294 -0.001190358 0.001496182 4 16 -0.001426739 0.000371656 -0.003305241 5 16 0.002313027 0.002185187 -0.003096062 6 16 0.001162287 -0.001830290 0.001123365 7 16 -0.000074789 0.000526738 0.000359250 8 7 -0.000389007 0.000543218 0.001841502 9 1 0.000172973 -0.000769521 0.001667247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305241 RMS 0.001388278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130219 RMS 0.001322151 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.82D-05 DEPred=-5.72D-04 R= 6.67D-02 Trust test= 6.67D-02 RLast= 3.01D-01 DXMaxT set to 4.72D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01214 0.02078 0.05788 0.06168 Eigenvalues --- 0.09526 0.12601 0.14235 0.15630 0.22846 Eigenvalues --- 0.24333 0.24541 0.24788 0.24857 0.25463 Eigenvalues --- 0.25570 0.25671 0.26502 0.35653 0.36611 Eigenvalues --- 0.42719 RFO step: Lambda=-1.55447606D-04 EMin= 6.31301834D-03 Quartic linear search produced a step of -0.47827. Iteration 1 RMS(Cart)= 0.05167349 RMS(Int)= 0.00132343 Iteration 2 RMS(Cart)= 0.00140298 RMS(Int)= 0.00036087 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00036087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95800 -0.00007 -0.00075 0.00105 0.00026 3.95827 R2 3.95728 0.00048 -0.00037 0.00147 0.00121 3.95849 R3 3.99225 -0.00036 0.00028 -0.00047 -0.00015 3.99210 R4 3.96420 0.00178 -0.00107 0.00447 0.00330 3.96750 R5 3.20434 0.00313 0.01101 0.00035 0.01136 3.21569 R6 3.96163 0.00199 -0.00161 0.00611 0.00458 3.96621 R7 3.20266 0.00296 0.01315 -0.00012 0.01295 3.21561 R8 3.99264 -0.00030 0.00035 -0.00073 -0.00040 3.99224 R9 1.91590 0.00118 0.00086 0.00176 0.00261 1.91851 A1 1.89491 0.00149 -0.00090 0.00542 0.00524 1.90015 A2 1.88556 -0.00135 -0.00307 0.00122 -0.00157 1.88399 A3 1.90734 -0.00014 0.00736 -0.00220 0.00529 1.91263 A4 1.93717 -0.00015 0.00898 -0.01131 -0.00198 1.93519 A5 1.93935 -0.00212 0.00755 -0.01152 -0.00348 1.93587 A6 1.90887 -0.00029 0.00442 -0.00043 0.00446 1.91333 A7 1.88199 0.00089 0.00084 0.00069 0.00193 1.88393 A8 2.20587 0.00057 -0.00422 -0.00128 -0.00518 2.20069 A9 2.02988 -0.00016 -0.00141 0.00190 0.00078 2.03067 A10 2.03173 -0.00034 -0.00187 0.00000 -0.00164 2.03009 D1 -1.58402 0.00018 -0.00688 0.00115 -0.00637 -1.59039 D2 1.53550 0.00116 0.05742 -0.00716 0.05013 1.58563 D3 1.76857 -0.00088 -0.05210 0.00041 -0.05165 1.71692 D4 -1.62653 -0.00052 -0.00268 0.00043 -0.00273 -1.62926 D5 1.57861 0.00210 0.04600 0.02203 0.06794 1.64655 D6 -1.36563 0.00177 0.08461 0.01810 0.10246 -1.26317 D7 1.69088 -0.00140 -0.06070 0.00433 -0.05670 1.63418 D8 -1.63109 -0.00098 0.00622 -0.02568 -0.01994 -1.65102 D9 1.31297 -0.00063 -0.03236 -0.02156 -0.05421 1.25876 D10 -1.72057 0.00004 0.00395 0.00565 0.00860 -1.71197 Item Value Threshold Converged? Maximum Force 0.003130 0.000015 NO RMS Force 0.001322 0.000010 NO Maximum Displacement 0.152096 0.000060 NO RMS Displacement 0.051889 0.000040 NO Predicted change in Energy=-3.404188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000231 -2.438894 0.295465 2 16 0 -1.702505 -1.577326 -0.569068 3 16 0 -2.245973 0.099547 0.595195 4 16 0 -1.508830 1.848415 -0.302595 5 16 0 1.524696 1.836677 -0.315687 6 16 0 2.260942 0.087577 0.580791 7 16 0 1.705343 -1.590613 -0.575959 8 7 0 0.012375 2.263651 0.337091 9 1 0 0.018182 2.630868 1.283567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094625 0.000000 3 S 3.402481 2.112527 0.000000 4 S 4.584165 3.441544 2.099511 0.000000 5 S 4.580329 4.704725 4.250325 3.033576 0.000000 6 S 3.402554 4.450055 4.506953 4.253480 2.098828 7 S 2.094742 3.407880 4.454339 4.715141 3.441902 8 N 4.702747 4.302911 3.138487 1.701671 1.701628 9 H 5.165188 4.909370 3.465233 2.336644 2.336223 6 7 8 9 6 S 0.000000 7 S 2.112601 0.000000 8 N 3.138588 4.307569 0.000000 9 H 3.462975 4.911746 1.015234 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 0.380115 -2.319572 0.380299 2 16 0 -1.433343 -1.777441 -0.516873 3 16 0 -2.254714 -0.177089 0.590824 4 16 0 -1.807569 1.640137 -0.360858 5 16 0 1.186636 2.127284 -0.364293 6 16 0 2.192841 0.552217 0.590588 7 16 0 1.930283 -1.230036 -0.512915 8 7 0 -0.380685 2.319908 0.269694 9 1 0 -0.443205 2.712640 1.203799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7217113 0.7095166 0.3878471 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.1484808116 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890680 0.000341 -0.000325 0.454631 Ang= 54.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68309849 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014208 -0.000000009 -0.000012562 2 16 -0.000257713 0.000139920 0.000134000 3 16 -0.000045191 -0.001032401 0.000520430 4 16 0.000516027 0.001017780 -0.001035514 5 16 -0.000419308 0.001249348 -0.001156744 6 16 0.000092277 -0.001176729 0.000600097 7 16 0.000157047 0.000224275 0.000136317 8 7 -0.000024554 -0.000354492 0.000609803 9 1 -0.000032793 -0.000067693 0.000204173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249348 RMS 0.000586407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232430 RMS 0.000392704 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.55D-04 DEPred=-3.40D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 7.9449D-01 4.9689D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.97D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.01455 0.02096 0.05568 0.05711 Eigenvalues --- 0.09101 0.12833 0.14119 0.15629 0.22173 Eigenvalues --- 0.24148 0.24354 0.24567 0.24792 0.25105 Eigenvalues --- 0.25505 0.25591 0.26617 0.35689 0.37082 Eigenvalues --- 0.42596 RFO step: Lambda=-3.41629265D-05 EMin= 6.50704960D-03 Quartic linear search produced a step of 0.09143. Iteration 1 RMS(Cart)= 0.01036271 RMS(Int)= 0.00007354 Iteration 2 RMS(Cart)= 0.00006933 RMS(Int)= 0.00004213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95827 -0.00003 0.00002 0.00051 0.00054 3.95881 R2 3.95849 -0.00001 0.00011 0.00044 0.00056 3.95904 R3 3.99210 -0.00029 -0.00001 -0.00114 -0.00116 3.99094 R4 3.96750 0.00110 0.00030 0.00485 0.00515 3.97265 R5 3.21569 -0.00008 0.00104 -0.00224 -0.00121 3.21449 R6 3.96621 0.00123 0.00042 0.00526 0.00567 3.97189 R7 3.21561 -0.00003 0.00118 -0.00241 -0.00123 3.21438 R8 3.99224 -0.00026 -0.00004 -0.00116 -0.00119 3.99104 R9 1.91851 0.00017 0.00024 -0.00003 0.00021 1.91873 A1 1.90015 0.00012 0.00048 0.00157 0.00199 1.90214 A2 1.88399 -0.00026 -0.00014 -0.00020 -0.00041 1.88358 A3 1.91263 0.00028 0.00048 0.00017 0.00060 1.91322 A4 1.93519 -0.00040 -0.00018 -0.00519 -0.00547 1.92972 A5 1.93587 -0.00062 -0.00032 -0.00591 -0.00629 1.92958 A6 1.91333 0.00024 0.00041 -0.00107 -0.00072 1.91261 A7 1.88393 -0.00009 0.00018 0.00027 0.00041 1.88434 A8 2.20069 -0.00020 -0.00047 -0.00258 -0.00311 2.19757 A9 2.03067 0.00009 0.00007 0.00125 0.00132 2.03199 A10 2.03009 0.00016 -0.00015 0.00187 0.00173 2.03182 D1 -1.59039 0.00021 -0.00058 0.01677 0.01623 -1.57416 D2 1.58563 -0.00007 0.00458 -0.00357 0.00099 1.58662 D3 1.71692 0.00012 -0.00472 0.00057 -0.00420 1.71272 D4 -1.62926 -0.00034 -0.00025 -0.01781 -0.01798 -1.64724 D5 1.64655 0.00048 0.00621 0.00698 0.01316 1.65971 D6 -1.26317 0.00017 0.00937 0.00384 0.01322 -1.24995 D7 1.63418 0.00023 -0.00518 0.00273 -0.00248 1.63170 D8 -1.65102 -0.00039 -0.00182 0.00603 0.00426 -1.64676 D9 1.25876 -0.00009 -0.00496 0.00910 0.00416 1.26292 D10 -1.71197 -0.00025 0.00079 -0.01376 -0.01292 -1.72489 Item Value Threshold Converged? Maximum Force 0.001232 0.000015 NO RMS Force 0.000393 0.000010 NO Maximum Displacement 0.021452 0.000060 NO RMS Displacement 0.010383 0.000040 NO Predicted change in Energy=-1.928886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000220 -2.443468 0.290346 2 16 0 -1.711067 -1.584405 -0.560336 3 16 0 -2.237485 0.100304 0.599326 4 16 0 -1.499976 1.844266 -0.313947 5 16 0 1.530047 1.844963 -0.311469 6 16 0 2.254945 0.087601 0.585134 7 16 0 1.699643 -1.583229 -0.581221 8 7 0 0.014438 2.264778 0.336616 9 1 0 0.013676 2.629091 1.284352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.094910 0.000000 3 S 3.401705 2.111913 0.000000 4 S 4.582477 3.443988 2.102234 0.000000 5 S 4.592880 4.725180 4.250610 3.030024 0.000000 6 S 3.402791 4.453870 4.492470 4.241891 2.101831 7 S 2.095036 3.410774 4.441728 4.696457 3.442968 8 N 4.708497 4.312552 3.134506 1.701033 1.700979 9 H 5.169052 4.912348 3.454237 2.337017 2.336853 6 7 8 9 6 S 0.000000 7 S 2.111970 0.000000 8 N 3.133964 4.299941 0.000000 9 H 3.459965 4.905760 1.015346 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432246 -1.870120 0.374278 2 16 0 -2.287985 -0.173873 -0.508392 3 16 0 -1.667231 1.516249 0.595387 4 16 0 -0.040071 2.431703 -0.370886 5 16 0 2.371478 0.597215 -0.359542 6 16 0 1.899605 -1.215045 0.594789 7 16 0 0.426382 -2.239176 -0.519296 8 7 0 1.430630 1.866602 0.270371 9 1 0 1.666681 2.182532 1.205997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7206685 0.7108923 0.3881076 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1069.2034329532 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.32D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.917900 -0.000199 -0.000124 0.396812 Ang= -46.76 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68311677 A.U. after 14 cycles NFock= 14 Conv=0.26D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060281 0.000035600 0.000097215 2 16 0.000043563 0.000333385 0.000134232 3 16 -0.000296115 -0.000675780 0.000007431 4 16 0.000063597 0.000624226 -0.000171746 5 16 -0.000290933 0.000317924 -0.000366660 6 16 0.000229792 -0.000671344 0.000169803 7 16 0.000167664 0.000055989 0.000047790 8 7 0.000051868 -0.000018457 0.000066416 9 1 -0.000029717 -0.000001543 0.000015519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675780 RMS 0.000272684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635994 RMS 0.000224116 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 3 4 5 6 7 DE= -1.83D-05 DEPred=-1.93D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.3567D-01 1.0884D-01 Trust test= 9.48D-01 RLast= 3.63D-02 DXMaxT set to 4.97D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00913 0.01448 0.02187 0.05249 0.05739 Eigenvalues --- 0.08654 0.12826 0.14183 0.15634 0.18282 Eigenvalues --- 0.24184 0.24353 0.24584 0.24795 0.25487 Eigenvalues --- 0.25564 0.26149 0.26908 0.35714 0.36913 Eigenvalues --- 0.42625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.91394782D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74514 0.25486 Iteration 1 RMS(Cart)= 0.01912114 RMS(Int)= 0.00016628 Iteration 2 RMS(Cart)= 0.00019491 RMS(Int)= 0.00005997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95881 0.00014 -0.00014 0.00081 0.00067 3.95948 R2 3.95904 0.00000 -0.00014 0.00060 0.00047 3.95952 R3 3.99094 -0.00023 0.00030 -0.00223 -0.00192 3.98901 R4 3.97265 0.00050 -0.00131 0.00791 0.00659 3.97924 R5 3.21449 0.00003 0.00031 -0.00148 -0.00118 3.21331 R6 3.97189 0.00064 -0.00145 0.00923 0.00779 3.97967 R7 3.21438 0.00013 0.00031 -0.00150 -0.00120 3.21318 R8 3.99104 -0.00026 0.00030 -0.00238 -0.00208 3.98896 R9 1.91873 0.00001 -0.00005 0.00046 0.00041 1.91913 A1 1.90214 0.00002 -0.00051 0.00239 0.00187 1.90401 A2 1.88358 0.00031 0.00010 0.00044 0.00051 1.88409 A3 1.91322 -0.00006 -0.00015 -0.00055 -0.00077 1.91245 A4 1.92972 -0.00014 0.00139 -0.00584 -0.00452 1.92520 A5 1.92958 0.00025 0.00160 -0.00614 -0.00463 1.92495 A6 1.91261 -0.00001 0.00018 0.00003 0.00017 1.91279 A7 1.88434 -0.00023 -0.00011 -0.00095 -0.00113 1.88321 A8 2.19757 -0.00005 0.00079 -0.00159 -0.00092 2.19666 A9 2.03199 0.00002 -0.00034 0.00255 0.00220 2.03419 A10 2.03182 0.00005 -0.00044 0.00262 0.00216 2.03398 D1 -1.57416 -0.00035 -0.00414 -0.01826 -0.02241 -1.59657 D2 1.58662 -0.00002 -0.00025 0.00303 0.00268 1.58930 D3 1.71272 -0.00002 0.00107 -0.00415 -0.00316 1.70956 D4 -1.64724 0.00037 0.00458 0.01997 0.02456 -1.62268 D5 1.65971 -0.00006 -0.00335 0.01909 0.01564 1.67535 D6 -1.24995 -0.00012 -0.00337 -0.00010 -0.00352 -1.25346 D7 1.63170 0.00010 0.00063 -0.00001 0.00046 1.63216 D8 -1.64676 -0.00020 -0.00109 -0.03500 -0.03609 -1.68285 D9 1.26292 -0.00014 -0.00106 -0.01583 -0.01693 1.24598 D10 -1.72489 0.00023 0.00329 0.01854 0.02179 -1.70310 Item Value Threshold Converged? Maximum Force 0.000636 0.000015 NO RMS Force 0.000224 0.000010 NO Maximum Displacement 0.042314 0.000060 NO RMS Displacement 0.019152 0.000040 NO Predicted change in Energy=-2.022384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000078 -2.427053 0.304675 2 16 0 -1.704099 -1.574485 -0.566555 3 16 0 -2.254796 0.104163 0.588761 4 16 0 -1.507307 1.855400 -0.310402 5 16 0 1.520809 1.841833 -0.326794 6 16 0 2.268711 0.091867 0.575033 7 16 0 1.709400 -1.589927 -0.571485 8 7 0 0.012171 2.251403 0.342103 9 1 0 0.019032 2.606699 1.293463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095265 0.000000 3 S 3.401796 2.110895 0.000000 4 S 4.581477 3.445061 2.105722 0.000000 5 S 4.575453 4.704120 4.255929 3.028191 0.000000 6 S 3.400699 4.456812 4.523545 4.260559 2.105951 7 S 2.095285 3.413538 4.464410 4.720767 3.445637 8 N 4.678622 4.290532 3.132191 1.700411 1.700342 9 H 5.129983 4.889902 3.453923 2.338064 2.337860 6 7 8 9 6 S 0.000000 7 S 2.110868 0.000000 8 N 3.132064 4.297796 0.000000 9 H 3.449866 4.893571 1.015562 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 0.332220 -2.319901 0.382957 2 16 0 -1.470773 -1.747381 -0.517915 3 16 0 -2.266290 -0.133917 0.586515 4 16 0 -1.772805 1.680814 -0.360739 5 16 0 1.225619 2.104313 -0.367339 6 16 0 2.211634 0.506908 0.587179 7 16 0 1.909178 -1.269749 -0.511808 8 7 0 -0.331143 2.310413 0.284716 9 1 0 -0.382524 2.689707 1.225388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7233573 0.7069826 0.3875677 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.7657413911 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921877 -0.000038 0.000227 -0.387482 Ang= -45.60 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68310682 A.U. after 14 cycles NFock= 14 Conv=0.43D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026485 -0.000308408 0.000050519 2 16 -0.000115239 0.000146716 0.000099738 3 16 0.000174488 -0.000117359 -0.000379834 4 16 0.000054761 -0.000379658 0.000376920 5 16 0.000107945 -0.000239978 0.000489548 6 16 -0.000103886 -0.000114494 -0.000501678 7 16 -0.000034929 0.000300630 0.000182626 8 7 -0.000052280 0.000544397 -0.000002414 9 1 -0.000004375 0.000168153 -0.000315426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544397 RMS 0.000255107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613405 RMS 0.000253657 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 3 4 5 6 7 8 DE= 9.95D-06 DEPred=-2.02D-05 R=-4.92D-01 Trust test=-4.92D-01 RLast= 6.01D-02 DXMaxT set to 2.48D-01 ITU= -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01400 0.01975 0.02098 0.05173 0.05694 Eigenvalues --- 0.08740 0.12987 0.14067 0.15623 0.17351 Eigenvalues --- 0.24348 0.24480 0.24787 0.25077 0.25489 Eigenvalues --- 0.25970 0.26198 0.26552 0.35698 0.36975 Eigenvalues --- 0.42701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.59987000D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42969 0.43178 0.13853 Iteration 1 RMS(Cart)= 0.01116566 RMS(Int)= 0.00005143 Iteration 2 RMS(Cart)= 0.00006845 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95948 0.00004 -0.00046 0.00022 -0.00023 3.95924 R2 3.95952 0.00010 -0.00035 0.00016 -0.00019 3.95932 R3 3.98901 -0.00016 0.00126 -0.00100 0.00025 3.98927 R4 3.97924 -0.00007 -0.00447 0.00189 -0.00258 3.97666 R5 3.21331 -0.00004 0.00084 -0.00029 0.00055 3.21386 R6 3.97967 -0.00015 -0.00523 0.00212 -0.00311 3.97656 R7 3.21318 -0.00004 0.00086 -0.00028 0.00058 3.21376 R8 3.98896 -0.00015 0.00135 -0.00099 0.00037 3.98933 R9 1.91913 -0.00024 -0.00026 -0.00010 -0.00036 1.91877 A1 1.90401 -0.00042 -0.00134 -0.00046 -0.00180 1.90221 A2 1.88409 0.00004 -0.00023 0.00021 -0.00002 1.88407 A3 1.91245 0.00024 0.00036 0.00018 0.00056 1.91301 A4 1.92520 0.00044 0.00333 0.00023 0.00358 1.92878 A5 1.92495 0.00026 0.00351 0.00027 0.00380 1.92875 A6 1.91279 0.00020 0.00000 0.00027 0.00028 1.91307 A7 1.88321 0.00039 0.00059 0.00018 0.00079 1.88399 A8 2.19666 -0.00040 0.00096 -0.00041 0.00058 2.19724 A9 2.03419 0.00016 -0.00144 0.00026 -0.00118 2.03302 A10 2.03398 0.00018 -0.00147 0.00051 -0.00096 2.03302 D1 -1.59657 0.00022 0.01053 -0.00016 0.01038 -1.58619 D2 1.58930 0.00000 -0.00167 -0.00141 -0.00305 1.58625 D3 1.70956 0.00000 0.00238 0.00157 0.00398 1.71354 D4 -1.62268 -0.00017 -0.01151 0.00028 -0.01123 -1.63391 D5 1.67535 -0.00048 -0.01074 -0.00226 -0.01298 1.66237 D6 -1.25346 -0.00015 0.00018 -0.00435 -0.00416 -1.25763 D7 1.63216 -0.00014 0.00008 0.00155 0.00167 1.63383 D8 -1.68285 0.00061 0.01999 0.00065 0.02065 -1.66221 D9 1.24598 0.00028 0.00908 0.00271 0.01180 1.25779 D10 -1.70310 -0.00008 -0.01064 0.00004 -0.01059 -1.71369 Item Value Threshold Converged? Maximum Force 0.000613 0.000015 NO RMS Force 0.000254 0.000010 NO Maximum Displacement 0.031963 0.000060 NO RMS Displacement 0.011153 0.000040 NO Predicted change in Energy=-1.577970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000120 -2.437612 0.296303 2 16 0 -1.706058 -1.578939 -0.565135 3 16 0 -2.245361 0.100502 0.594637 4 16 0 -1.504721 1.850405 -0.309581 5 16 0 1.524425 1.842156 -0.318868 6 16 0 2.260829 0.088088 0.580609 7 16 0 1.705079 -1.588282 -0.575897 8 7 0 0.013012 2.259968 0.339360 9 1 0 0.016914 2.623613 1.287372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095142 0.000000 3 S 3.401784 2.111029 0.000000 4 S 4.584540 3.444742 2.104357 0.000000 5 S 4.584657 4.711746 4.251957 3.029171 0.000000 6 S 3.401746 4.452853 4.506230 4.251772 2.104307 7 S 2.095184 3.411167 4.452878 4.711509 3.444794 8 N 4.697796 4.302386 3.135078 1.700700 1.700647 9 H 5.157373 4.905288 3.458881 2.337408 2.337364 6 7 8 9 6 S 0.000000 7 S 2.111061 0.000000 8 N 3.134956 4.302304 0.000000 9 H 3.458838 4.905276 1.015371 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 -0.011593 -2.350893 0.378327 2 16 0 -1.713102 -1.515719 -0.514406 3 16 0 -2.252197 0.199889 0.591264 4 16 0 -1.505082 1.919461 -0.364358 5 16 0 1.524052 1.904636 -0.364204 6 16 0 2.253978 0.177687 0.591285 7 16 0 1.698024 -1.532477 -0.514534 8 7 0 0.011605 2.345736 0.276211 9 1 0 0.013484 2.738505 1.212538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211772 0.7096207 0.3877935 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.9386991755 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997295 0.000027 -0.000082 0.073503 Ang= 8.43 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2842.68312502 A.U. after 13 cycles NFock= 13 Conv=0.81D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004576 -0.000059972 0.000052961 2 16 -0.000066207 0.000163840 0.000076791 3 16 -0.000024056 -0.000285065 -0.000077742 4 16 0.000052653 0.000095308 -0.000015748 5 16 -0.000046101 0.000091536 -0.000029064 6 16 0.000032930 -0.000299824 -0.000073916 7 16 0.000061883 0.000168635 0.000085403 8 7 -0.000014371 0.000113604 0.000026820 9 1 -0.000001308 0.000011938 -0.000045506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299824 RMS 0.000106621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180316 RMS 0.000076099 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 3 4 5 6 7 8 9 DE= -1.82D-05 DEPred=-1.58D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 4.1784D-01 1.0292D-01 Trust test= 1.15D+00 RLast= 3.43D-02 DXMaxT set to 2.48D-01 ITU= 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01391 0.02055 0.02191 0.05557 0.05718 Eigenvalues --- 0.08857 0.12911 0.14066 0.14513 0.15657 Eigenvalues --- 0.23245 0.24345 0.24611 0.24794 0.25488 Eigenvalues --- 0.25533 0.26331 0.26731 0.35699 0.37189 Eigenvalues --- 0.42627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.28923604D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66651 -0.29080 -0.28124 -0.09448 Iteration 1 RMS(Cart)= 0.00100156 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95924 0.00005 0.00015 0.00013 0.00028 3.95952 R2 3.95932 0.00005 0.00010 0.00014 0.00024 3.95957 R3 3.98927 -0.00017 -0.00066 -0.00067 -0.00133 3.98794 R4 3.97666 0.00016 0.00124 0.00031 0.00155 3.97821 R5 3.21386 0.00001 -0.00019 0.00013 -0.00006 3.21380 R6 3.97656 0.00017 0.00139 0.00032 0.00171 3.97827 R7 3.21376 0.00003 -0.00018 0.00017 -0.00002 3.21374 R8 3.98933 -0.00018 -0.00065 -0.00073 -0.00138 3.98795 R9 1.91877 -0.00004 -0.00007 -0.00002 -0.00008 1.91869 A1 1.90221 -0.00007 -0.00031 -0.00019 -0.00050 1.90171 A2 1.88407 0.00004 0.00014 -0.00012 0.00002 1.88409 A3 1.91301 0.00003 0.00014 0.00009 0.00022 1.91323 A4 1.92878 0.00006 0.00017 0.00032 0.00048 1.92926 A5 1.92875 0.00007 0.00020 0.00032 0.00051 1.92926 A6 1.91307 0.00003 0.00018 -0.00002 0.00016 1.91322 A7 1.88399 0.00004 0.00014 -0.00002 0.00011 1.88410 A8 2.19724 -0.00009 -0.00025 0.00001 -0.00027 2.19697 A9 2.03302 0.00004 0.00017 -0.00002 0.00015 2.03317 A10 2.03302 0.00004 0.00034 -0.00012 0.00022 2.03324 D1 -1.58619 -0.00002 0.00003 -0.00031 -0.00028 -1.58647 D2 1.58625 0.00003 -0.00093 0.00126 0.00031 1.58656 D3 1.71354 -0.00001 0.00107 -0.00079 0.00027 1.71381 D4 -1.63391 0.00002 0.00004 0.00002 0.00007 -1.63384 D5 1.66237 -0.00008 -0.00153 0.00036 -0.00118 1.66118 D6 -1.25763 -0.00003 -0.00285 0.00109 -0.00176 -1.25938 D7 1.63383 -0.00002 0.00105 -0.00112 -0.00010 1.63373 D8 -1.66221 0.00007 0.00060 0.00051 0.00112 -1.66109 D9 1.25779 0.00002 0.00190 -0.00021 0.00169 1.25947 D10 -1.71369 0.00002 -0.00009 -0.00009 -0.00018 -1.71387 Item Value Threshold Converged? Maximum Force 0.000180 0.000015 NO RMS Force 0.000076 0.000010 NO Maximum Displacement 0.003767 0.000060 NO RMS Displacement 0.001002 0.000040 NO Predicted change in Energy=-5.405538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000136 -2.438233 0.296369 2 16 0 -1.705873 -1.579081 -0.565350 3 16 0 -2.245287 0.099414 0.594459 4 16 0 -1.504616 1.850587 -0.309183 5 16 0 1.524286 1.842314 -0.318532 6 16 0 2.260858 0.086971 0.580435 7 16 0 1.704877 -1.588425 -0.576038 8 7 0 0.013001 2.260747 0.339571 9 1 0 0.016890 2.625606 1.287069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095290 0.000000 3 S 3.401354 2.110325 0.000000 4 S 4.585207 3.445105 2.105177 0.000000 5 S 4.585307 4.711772 4.252168 3.028927 0.000000 6 S 3.401388 4.452360 4.506185 4.252124 2.105210 7 S 2.095313 3.410780 4.452265 4.711566 3.445125 8 N 4.699196 4.303218 3.136270 1.700669 1.700637 9 H 5.159868 4.907012 3.461040 2.337446 2.337465 6 7 8 9 6 S 0.000000 7 S 2.110330 0.000000 8 N 3.136268 4.303127 0.000000 9 H 3.461127 4.906987 1.015328 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 -0.010241 -2.351201 0.378445 2 16 0 -1.712039 -1.516574 -0.514595 3 16 0 -2.252239 0.197806 0.591098 4 16 0 -1.506103 1.919073 -0.364040 5 16 0 1.522796 1.905989 -0.363967 6 16 0 2.253903 0.178202 0.591095 7 16 0 1.698709 -1.531340 -0.514672 8 7 0 0.010225 2.346841 0.276302 9 1 0 0.011871 2.740835 1.212067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7209851 0.7097059 0.3877555 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8965511487 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000004 -0.000290 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312592 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002475 -0.000038935 0.000022884 2 16 -0.000041574 0.000089066 0.000035687 3 16 -0.000002840 -0.000087117 -0.000041240 4 16 0.000001933 0.000014729 0.000008355 5 16 0.000002656 0.000007168 0.000009224 6 16 -0.000002151 -0.000087014 -0.000044194 7 16 0.000043600 0.000088459 0.000037950 8 7 -0.000007440 0.000022862 -0.000031030 9 1 0.000003340 -0.000009216 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089066 RMS 0.000040848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087822 RMS 0.000027524 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 3 4 5 6 7 8 9 10 DE= -8.93D-07 DEPred=-5.41D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.36D-03 DXMaxT set to 2.48D-01 ITU= 0 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01433 0.02054 0.02200 0.05484 0.05721 Eigenvalues --- 0.08607 0.09008 0.12917 0.14470 0.15632 Eigenvalues --- 0.22195 0.24346 0.24793 0.25073 0.25482 Eigenvalues --- 0.25500 0.26709 0.27187 0.35700 0.37048 Eigenvalues --- 0.42644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.25546583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46146 -0.60039 0.06501 0.05006 0.02385 Iteration 1 RMS(Cart)= 0.00022459 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95952 0.00004 0.00010 0.00016 0.00026 3.95978 R2 3.95957 0.00004 0.00009 0.00014 0.00023 3.95980 R3 3.98794 -0.00008 -0.00048 -0.00025 -0.00072 3.98721 R4 3.97821 0.00002 0.00046 0.00000 0.00047 3.97868 R5 3.21380 0.00001 0.00001 0.00005 0.00006 3.21386 R6 3.97827 0.00002 0.00051 -0.00003 0.00048 3.97875 R7 3.21374 0.00001 0.00003 0.00007 0.00010 3.21384 R8 3.98795 -0.00009 -0.00051 -0.00026 -0.00076 3.98718 R9 1.91869 0.00000 -0.00002 0.00002 0.00000 1.91869 A1 1.90171 -0.00001 -0.00017 0.00004 -0.00013 1.90157 A2 1.88409 0.00002 -0.00002 0.00017 0.00016 1.88424 A3 1.91323 -0.00002 0.00007 -0.00006 0.00001 1.91325 A4 1.92926 0.00001 0.00019 0.00000 0.00019 1.92945 A5 1.92926 0.00002 0.00020 -0.00002 0.00018 1.92944 A6 1.91322 -0.00002 0.00004 -0.00002 0.00001 1.91324 A7 1.88410 0.00002 0.00001 0.00013 0.00015 1.88424 A8 2.19697 0.00002 -0.00006 0.00013 0.00008 2.19705 A9 2.03317 -0.00001 0.00004 -0.00010 -0.00006 2.03310 A10 2.03324 -0.00001 0.00003 -0.00014 -0.00011 2.03313 D1 -1.58647 0.00000 -0.00030 0.00028 -0.00003 -1.58650 D2 1.58656 0.00000 0.00035 -0.00044 -0.00009 1.58647 D3 1.71381 0.00000 -0.00009 0.00020 0.00011 1.71391 D4 -1.63384 0.00002 0.00021 0.00001 0.00021 -1.63363 D5 1.66118 -0.00001 -0.00021 -0.00027 -0.00048 1.66070 D6 -1.25938 0.00001 -0.00029 0.00037 0.00008 -1.25930 D7 1.63373 -0.00001 -0.00025 0.00020 -0.00005 1.63368 D8 -1.66109 0.00001 0.00021 0.00014 0.00035 -1.66074 D9 1.25947 -0.00001 0.00029 -0.00050 -0.00020 1.25927 D10 -1.71387 0.00000 0.00008 -0.00009 -0.00001 -1.71388 Item Value Threshold Converged? Maximum Force 0.000088 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.000541 0.000060 NO RMS Displacement 0.000225 0.000040 NO Predicted change in Energy=-9.453649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000127 -2.438392 0.296391 2 16 0 -1.705847 -1.578882 -0.565337 3 16 0 -2.245415 0.099133 0.594398 4 16 0 -1.504733 1.850692 -0.309065 5 16 0 1.524299 1.842323 -0.318539 6 16 0 2.260951 0.086685 0.580381 7 16 0 1.704955 -1.588318 -0.575918 8 7 0 0.012977 2.260990 0.339462 9 1 0 0.016939 2.625670 1.287028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095426 0.000000 3 S 3.401346 2.109942 0.000000 4 S 4.585483 3.445011 2.105425 0.000000 5 S 4.585470 4.711624 4.252400 3.029059 0.000000 6 S 3.401343 4.452221 4.506405 4.252437 2.105464 7 S 2.095437 3.410832 4.452253 4.711698 3.445022 8 N 4.699597 4.303212 3.136711 1.700699 1.700688 9 H 5.160075 4.906884 3.461412 2.337433 2.337437 6 7 8 9 6 S 0.000000 7 S 2.109927 0.000000 8 N 3.136723 4.303240 0.000000 9 H 3.461414 4.906899 1.015327 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 0.003940 -2.351368 0.378363 2 16 0 -1.702840 -1.526616 -0.514665 3 16 0 -2.253512 0.183950 0.591037 4 16 0 -1.517753 1.910112 -0.363863 5 16 0 1.511302 1.915179 -0.363910 6 16 0 2.252886 0.191494 0.591045 7 16 0 1.707986 -1.520919 -0.514631 8 7 0 -0.003936 2.347114 0.276267 9 1 0 -0.004590 2.740896 1.212121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7209784 0.7096667 0.3877355 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8813194458 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000029 0.000001 -0.003014 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312602 A.U. after 9 cycles NFock= 9 Conv=0.78D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001370 -0.000008991 0.000011695 2 16 -0.000020460 0.000026554 0.000003220 3 16 0.000006999 -0.000013174 -0.000010297 4 16 0.000009137 -0.000002805 0.000010364 5 16 -0.000004463 -0.000008239 0.000015056 6 16 -0.000008498 -0.000006407 -0.000014210 7 16 0.000018336 0.000025489 0.000003731 8 7 -0.000003413 -0.000005549 -0.000025518 9 1 0.000000993 -0.000006878 0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026554 RMS 0.000012602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024850 RMS 0.000010392 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.05D-07 DEPred=-9.45D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.52D-03 DXMaxT set to 2.48D-01 ITU= 0 0 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01418 0.02027 0.02201 0.05491 0.05723 Eigenvalues --- 0.07815 0.08912 0.12920 0.14496 0.15633 Eigenvalues --- 0.21298 0.24349 0.24795 0.25128 0.25440 Eigenvalues --- 0.25492 0.26135 0.26745 0.35707 0.37858 Eigenvalues --- 0.42677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.40993 -0.49051 0.05154 0.01164 0.01740 Iteration 1 RMS(Cart)= 0.00011873 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95978 0.00002 0.00008 0.00004 0.00012 3.95990 R2 3.95980 0.00001 0.00007 0.00003 0.00010 3.95991 R3 3.98721 -0.00002 -0.00016 -0.00005 -0.00022 3.98700 R4 3.97868 -0.00001 0.00003 -0.00002 0.00001 3.97869 R5 3.21386 -0.00001 0.00003 -0.00006 -0.00003 3.21383 R6 3.97875 -0.00001 0.00001 -0.00004 -0.00003 3.97873 R7 3.21384 -0.00001 0.00005 -0.00005 -0.00001 3.21383 R8 3.98718 -0.00002 -0.00018 -0.00004 -0.00021 3.98697 R9 1.91869 0.00000 0.00001 0.00000 0.00001 1.91870 A1 1.90157 0.00001 0.00001 0.00001 0.00002 1.90159 A2 1.88424 -0.00001 0.00005 -0.00007 -0.00001 1.88423 A3 1.91325 -0.00001 -0.00002 -0.00002 -0.00004 1.91321 A4 1.92945 0.00000 0.00001 0.00000 0.00001 1.92946 A5 1.92944 0.00000 0.00000 0.00002 0.00003 1.92947 A6 1.91324 -0.00001 -0.00002 -0.00002 -0.00004 1.91320 A7 1.88424 0.00000 0.00005 -0.00005 -0.00001 1.88424 A8 2.19705 0.00002 0.00005 0.00002 0.00007 2.19711 A9 2.03310 -0.00001 -0.00004 -0.00001 -0.00005 2.03305 A10 2.03313 -0.00001 -0.00007 0.00000 -0.00007 2.03305 D1 -1.58650 0.00000 0.00010 -0.00007 0.00003 -1.58647 D2 1.58647 0.00000 -0.00002 0.00004 0.00002 1.58650 D3 1.71391 0.00000 -0.00004 0.00003 0.00000 1.71391 D4 -1.63363 0.00000 -0.00002 -0.00003 -0.00004 -1.63368 D5 1.66070 0.00000 0.00000 -0.00003 -0.00003 1.66067 D6 -1.25930 0.00001 0.00036 -0.00005 0.00031 -1.25900 D7 1.63368 0.00000 -0.00007 0.00002 -0.00004 1.63364 D8 -1.66074 0.00000 0.00008 0.00001 0.00009 -1.66065 D9 1.25927 -0.00001 -0.00027 0.00002 -0.00024 1.25902 D10 -1.71388 0.00000 -0.00006 0.00002 -0.00004 -1.71392 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000436 0.000060 NO RMS Displacement 0.000119 0.000040 NO Predicted change in Energy=-8.350963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000124 -2.438315 0.296412 2 16 0 -1.705929 -1.578790 -0.565283 3 16 0 -2.245416 0.099126 0.594424 4 16 0 -1.504728 1.850650 -0.309115 5 16 0 1.524344 1.842313 -0.318519 6 16 0 2.260968 0.086677 0.580398 7 16 0 1.704987 -1.588180 -0.575914 8 7 0 0.012977 2.260979 0.339372 9 1 0 0.016921 2.625439 1.287026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095488 0.000000 3 S 3.401287 2.109827 0.000000 4 S 4.585381 3.444875 2.105431 0.000000 5 S 4.585403 4.711634 4.252441 3.029097 0.000000 6 S 3.401290 4.452262 4.506424 4.252446 2.105451 7 S 2.095493 3.410946 4.452234 4.711582 3.444875 8 N 4.699508 4.303122 3.136718 1.700686 1.700685 9 H 5.159769 4.906608 3.461232 2.337387 2.337389 6 7 8 9 6 S 0.000000 7 S 2.109815 0.000000 8 N 3.136741 4.303100 0.000000 9 H 3.461270 4.906598 1.015331 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.001783 -2.351330 0.378330 2 16 0 -1.706636 -1.522393 -0.514648 3 16 0 -2.253061 0.189388 0.591063 4 16 0 -1.513095 1.913735 -0.363880 5 16 0 1.516001 1.911463 -0.363860 6 16 0 2.253361 0.185961 0.591058 7 16 0 1.704308 -1.524954 -0.514667 8 7 0 0.001775 2.347068 0.276216 9 1 0 0.002063 2.740615 1.212173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210220 0.7096478 0.3877426 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8904176814 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 -0.000001 0.001218 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312603 A.U. after 9 cycles NFock= 9 Conv=0.29D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000003261 0.000002250 2 16 -0.000003847 0.000003776 -0.000001120 3 16 0.000001366 0.000000092 -0.000002097 4 16 0.000002113 0.000000613 0.000003961 5 16 -0.000002112 -0.000001997 0.000005081 6 16 -0.000003398 0.000003892 -0.000002200 7 16 0.000004472 0.000001791 -0.000002429 8 7 0.000001267 -0.000003167 -0.000005832 9 1 0.000000098 -0.000001739 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000002868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005301 RMS 0.000002298 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.07D-08 DEPred=-8.35D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.52D-04 DXMaxT set to 2.48D-01 ITU= 0 0 0 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01333 0.02037 0.02217 0.05562 0.05736 Eigenvalues --- 0.08271 0.08915 0.12941 0.14151 0.15644 Eigenvalues --- 0.17320 0.22811 0.24360 0.24799 0.25426 Eigenvalues --- 0.25496 0.26329 0.26731 0.35709 0.36942 Eigenvalues --- 0.42634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11398 -0.08940 -0.04540 0.02091 -0.00009 Iteration 1 RMS(Cart)= 0.00003237 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 3.95990 0.00000 0.00001 0.00001 0.00003 3.95992 R2 3.95991 0.00000 0.00001 0.00001 0.00002 3.95993 R3 3.98700 0.00000 -0.00001 0.00000 -0.00002 3.98698 R4 3.97869 0.00000 -0.00002 0.00000 -0.00002 3.97867 R5 3.21383 0.00000 0.00000 -0.00001 -0.00001 3.21382 R6 3.97873 -0.00001 -0.00003 -0.00001 -0.00004 3.97869 R7 3.21383 -0.00001 0.00000 -0.00001 -0.00001 3.21382 R8 3.98697 0.00000 -0.00001 0.00000 -0.00001 3.98696 R9 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A1 1.90159 0.00000 0.00001 -0.00001 0.00000 1.90159 A2 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A3 1.91321 0.00000 -0.00001 0.00001 0.00000 1.91321 A4 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A5 1.92947 0.00000 0.00000 -0.00001 -0.00001 1.92946 A6 1.91320 0.00000 -0.00001 0.00002 0.00001 1.91321 A7 1.88424 0.00000 0.00000 -0.00001 -0.00001 1.88423 A8 2.19711 0.00000 0.00002 0.00000 0.00002 2.19713 A9 2.03305 0.00000 -0.00001 0.00000 -0.00001 2.03304 A10 2.03305 0.00000 -0.00002 0.00000 -0.00002 2.03304 D1 -1.58647 0.00000 0.00001 -0.00001 0.00000 -1.58647 D2 1.58650 0.00000 -0.00001 -0.00003 -0.00003 1.58646 D3 1.71391 0.00000 0.00000 0.00002 0.00001 1.71392 D4 -1.63368 0.00000 0.00000 0.00002 0.00002 -1.63366 D5 1.66067 0.00000 0.00001 -0.00003 -0.00002 1.66066 D6 -1.25900 0.00000 0.00007 -0.00001 0.00006 -1.25894 D7 1.63364 0.00000 0.00000 0.00003 0.00003 1.63366 D8 -1.66065 0.00000 0.00000 -0.00001 -0.00001 -1.66066 D9 1.25902 0.00000 -0.00007 -0.00002 -0.00009 1.25894 D10 -1.71392 0.00000 0.00000 0.00000 0.00000 -1.71392 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000124 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-4.859934D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000123 -2.438312 0.296417 2 16 0 -1.705929 -1.578765 -0.565286 3 16 0 -2.245412 0.099139 0.594424 4 16 0 -1.504740 1.850663 -0.309106 5 16 0 1.524336 1.842306 -0.318538 6 16 0 2.260946 0.086698 0.580401 7 16 0 1.705013 -1.588178 -0.575896 8 7 0 0.012976 2.260976 0.339352 9 1 0 0.016933 2.625374 1.287032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095502 0.000000 3 S 3.401292 2.109818 0.000000 4 S 4.585394 3.444863 2.105422 0.000000 5 S 4.585393 4.711606 4.252427 3.029103 0.000000 6 S 3.401287 4.452242 4.506397 4.252433 2.105432 7 S 2.095506 3.410971 4.452252 4.711615 3.444865 8 N 4.699502 4.303094 3.136706 1.700682 1.700680 9 H 5.159702 4.906539 3.461181 2.337375 2.337374 6 7 8 9 6 S 0.000000 7 S 2.109808 0.000000 8 N 3.136711 4.303098 0.000000 9 H 3.461184 4.906540 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 0.000758 -2.351337 0.378325 2 16 0 -1.704990 -1.524217 -0.514659 3 16 0 -2.253260 0.186957 0.591061 4 16 0 -1.515171 1.912106 -0.363866 5 16 0 1.513931 1.913084 -0.363871 6 16 0 2.253137 0.188404 0.591062 7 16 0 1.705981 -1.523117 -0.514654 8 7 0 -0.000758 2.347056 0.276205 9 1 0 -0.000883 2.740538 1.212191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210249 0.7096485 0.3877435 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8918696324 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000540 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=71318752. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2842.68312603 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 -0.000000809 -0.000000131 2 16 -0.000001164 0.000000593 -0.000001344 3 16 0.000000381 -0.000000834 -0.000000153 4 16 0.000001214 0.000001167 0.000000881 5 16 -0.000000538 -0.000000315 0.000001711 6 16 -0.000000286 0.000001665 -0.000000265 7 16 0.000000381 -0.000000419 -0.000001854 8 7 -0.000000140 -0.000000439 0.000000081 9 1 -0.000000074 -0.000000608 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001318 RMS 0.000000640 Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -2.18D-10 DEPred=-4.86D-10 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.37D-04 DXMaxT set to 2.48D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.01302 0.02031 0.02266 0.05488 0.05769 Eigenvalues --- 0.07826 0.08952 0.13049 0.13971 0.15621 Eigenvalues --- 0.16338 0.22307 0.24508 0.24916 0.25414 Eigenvalues --- 0.25493 0.26399 0.26803 0.35380 0.35818 Eigenvalues --- 0.42658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.19584 -0.18283 -0.03655 0.03133 -0.00779 Iteration 1 RMS(Cart)= 0.00000699 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 3.95992 0.00000 0.00000 0.00000 0.00001 3.95993 R2 3.95993 0.00000 0.00000 0.00000 0.00000 3.95994 R3 3.98698 0.00000 0.00000 0.00000 0.00000 3.98698 R4 3.97867 0.00000 0.00000 0.00000 0.00000 3.97867 R5 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R6 3.97869 0.00000 -0.00001 0.00000 -0.00001 3.97868 R7 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R8 3.98696 0.00000 0.00000 0.00000 0.00001 3.98697 R9 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A1 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A2 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A3 1.91321 0.00000 0.00000 0.00001 0.00001 1.91322 A4 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A5 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A6 1.91321 0.00000 0.00000 0.00000 0.00001 1.91322 A7 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A8 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 A9 2.03304 0.00000 0.00000 0.00000 0.00000 2.03303 A10 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 D1 -1.58647 0.00000 0.00000 0.00000 0.00000 -1.58646 D2 1.58646 0.00000 0.00000 0.00000 0.00000 1.58647 D3 1.71392 0.00000 0.00000 0.00000 0.00000 1.71392 D4 -1.63366 0.00000 0.00000 0.00000 0.00000 -1.63366 D5 1.66066 0.00000 0.00000 0.00000 0.00000 1.66066 D6 -1.25894 0.00000 0.00000 0.00001 0.00001 -1.25893 D7 1.63366 0.00000 0.00001 -0.00001 0.00000 1.63366 D8 -1.66066 0.00000 0.00000 0.00000 0.00000 -1.66066 D9 1.25894 0.00000 0.00000 -0.00001 -0.00001 1.25893 D10 -1.71392 0.00000 0.00000 0.00000 0.00000 -1.71392 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.739800D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0955 -DE/DX = 0.0 ! ! R2 R(1,7) 2.0955 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1098 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1054 -DE/DX = 0.0 ! ! R5 R(4,8) 1.7007 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1054 -DE/DX = 0.0 ! ! R7 R(5,8) 1.7007 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1098 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0153 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.9533 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.9586 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.6189 -DE/DX = 0.0 ! ! A4 A(3,4,8) 110.5501 -DE/DX = 0.0 ! ! A5 A(6,5,8) 110.55 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.619 -DE/DX = 0.0 ! ! A7 A(1,7,6) 107.9586 -DE/DX = 0.0 ! ! A8 A(4,8,5) 125.8863 -DE/DX = 0.0 ! ! A9 A(4,8,9) 116.4844 -DE/DX = 0.0 ! ! A10 A(5,8,9) 116.4843 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -90.8978 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 90.8976 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 98.2006 -DE/DX = 0.0 ! ! D4 D(2,3,4,8) -93.6016 -DE/DX = 0.0 ! ! D5 D(3,4,8,5) 95.1486 -DE/DX = 0.0 ! ! D6 D(3,4,8,9) -72.1318 -DE/DX = 0.0 ! ! D7 D(8,5,6,7) 93.602 -DE/DX = 0.0 ! ! D8 D(6,5,8,4) -95.1487 -DE/DX = 0.0 ! ! D9 D(6,5,8,9) 72.1318 -DE/DX = 0.0 ! ! D10 D(5,6,7,1) -98.2004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000123 -2.438312 0.296417 2 16 0 -1.705929 -1.578765 -0.565286 3 16 0 -2.245412 0.099139 0.594424 4 16 0 -1.504740 1.850663 -0.309106 5 16 0 1.524336 1.842306 -0.318538 6 16 0 2.260946 0.086698 0.580401 7 16 0 1.705013 -1.588178 -0.575896 8 7 0 0.012976 2.260976 0.339352 9 1 0 0.016933 2.625374 1.287032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095502 0.000000 3 S 3.401292 2.109818 0.000000 4 S 4.585394 3.444863 2.105422 0.000000 5 S 4.585393 4.711606 4.252427 3.029103 0.000000 6 S 3.401287 4.452242 4.506397 4.252433 2.105432 7 S 2.095506 3.410971 4.452252 4.711615 3.444865 8 N 4.699502 4.303094 3.136706 1.700682 1.700680 9 H 5.159702 4.906539 3.461181 2.337375 2.337374 6 7 8 9 6 S 0.000000 7 S 2.109808 0.000000 8 N 3.136711 4.303098 0.000000 9 H 3.461184 4.906540 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 0.000758 -2.351337 0.378325 2 16 0 -1.704990 -1.524217 -0.514659 3 16 0 -2.253260 0.186957 0.591061 4 16 0 -1.515171 1.912106 -0.363866 5 16 0 1.513931 1.913084 -0.363871 6 16 0 2.253137 0.188404 0.591062 7 16 0 1.705981 -1.523117 -0.514654 8 7 0 -0.000758 2.347056 0.276205 9 1 0 -0.000883 2.740538 1.212191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210249 0.7096485 0.3877435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95505 -88.95505 -88.93841 -88.93646 -88.93646 Alpha occ. eigenvalues -- -88.93278 -88.93277 -14.42115 -8.01231 -8.01229 Alpha occ. eigenvalues -- -8.00022 -7.99842 -7.99838 -7.99517 -7.99515 Alpha occ. eigenvalues -- -5.97854 -5.97854 -5.97405 -5.97404 -5.96565 Alpha occ. eigenvalues -- -5.96565 -5.96529 -5.96339 -5.96339 -5.96156 Alpha occ. eigenvalues -- -5.96012 -5.96011 -5.95979 -5.95978 -5.95627 Alpha occ. eigenvalues -- -5.95626 -5.95410 -5.95228 -5.95227 -5.94932 Alpha occ. eigenvalues -- -5.94931 -0.96658 -0.86006 -0.84231 -0.77902 Alpha occ. eigenvalues -- -0.77107 -0.67148 -0.66290 -0.60241 -0.51724 Alpha occ. eigenvalues -- -0.49150 -0.44957 -0.44051 -0.40507 -0.39033 Alpha occ. eigenvalues -- -0.38475 -0.37386 -0.34609 -0.30172 -0.28860 Alpha occ. eigenvalues -- -0.28857 -0.27872 -0.27540 -0.27222 -0.26732 Alpha virt. eigenvalues -- -0.09427 -0.08755 -0.06508 -0.04313 -0.04107 Alpha virt. eigenvalues -- -0.03975 -0.02721 0.04196 0.09120 0.20330 Alpha virt. eigenvalues -- 0.25556 0.26426 0.27074 0.27128 0.27962 Alpha virt. eigenvalues -- 0.28195 0.29456 0.30710 0.31767 0.32149 Alpha virt. eigenvalues -- 0.33243 0.33277 0.34366 0.35951 0.37578 Alpha virt. eigenvalues -- 0.37592 0.38930 0.39396 0.40597 0.40731 Alpha virt. eigenvalues -- 0.42698 0.44045 0.45246 0.47318 0.48324 Alpha virt. eigenvalues -- 0.49443 0.52704 0.55610 0.58990 0.62286 Alpha virt. eigenvalues -- 0.62476 0.62923 0.64356 0.64882 0.64973 Alpha virt. eigenvalues -- 0.69264 0.69472 0.71191 0.71800 0.72864 Alpha virt. eigenvalues -- 0.73016 0.73464 0.76871 0.77166 0.77363 Alpha virt. eigenvalues -- 0.79328 0.80303 0.81450 0.82751 0.85284 Alpha virt. eigenvalues -- 0.88078 0.90318 0.91065 0.91143 0.92332 Alpha virt. eigenvalues -- 0.92770 0.94133 0.98055 1.03406 1.08430 Alpha virt. eigenvalues -- 1.13455 1.14795 1.16904 1.17870 1.18534 Alpha virt. eigenvalues -- 1.20268 1.24604 1.56476 1.79109 2.10611 Alpha virt. eigenvalues -- 2.11798 2.25066 2.50616 2.58082 3.24082 Alpha virt. eigenvalues -- 3.70046 3.73752 3.77096 3.87719 3.88492 Alpha virt. eigenvalues -- 3.89827 3.92990 3.94925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.968043 0.071988 -0.053267 -0.000746 -0.000747 -0.053267 2 S 0.071988 15.984918 0.051922 -0.047945 0.005339 -0.001823 3 S -0.053267 0.051922 16.017024 0.066053 -0.003339 0.007310 4 S -0.000746 -0.047945 0.066053 15.708457 -0.044811 -0.003339 5 S -0.000747 0.005339 -0.003339 -0.044811 15.708456 0.066053 6 S -0.053267 -0.001823 0.007310 -0.003339 0.066053 16.017024 7 S 0.071986 -0.055895 -0.001823 0.005339 -0.047945 0.051923 8 N 0.001278 0.000811 -0.036858 0.132431 0.132433 -0.036858 9 H 0.000041 -0.000146 0.000025 -0.042037 -0.042038 0.000025 7 8 9 1 S 0.071986 0.001278 0.000041 2 S -0.055895 0.000811 -0.000146 3 S -0.001823 -0.036858 0.000025 4 S 0.005339 0.132431 -0.042037 5 S -0.047945 0.132433 -0.042038 6 S 0.051923 -0.036858 0.000025 7 S 15.984917 0.000811 -0.000146 8 N 0.000811 7.116944 0.341274 9 H -0.000146 0.341274 0.426200 Mulliken charges: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226601 5 S 0.226599 6 S -0.047047 7 S -0.009166 8 N -0.652266 9 H 0.316803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226601 5 S 0.226599 6 S -0.047047 7 S -0.009166 8 N -0.335463 Electronic spatial extent (au): = 2658.9993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 1.5166 Z= 0.9848 Tot= 1.8083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7751 YY= -93.8530 ZZ= -96.7838 XY= -0.0019 XZ= -0.0011 YZ= 3.4496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9712 YY= 2.9510 ZZ= 0.0201 XY= -0.0019 XZ= -0.0011 YZ= 3.4496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 18.4328 ZZZ= 4.0347 XYY= -0.0055 XXY= 0.6953 XXZ= -3.6570 XZZ= -0.0026 YZZ= 7.9368 YYZ= 9.9210 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1749.8450 YYYY= -1666.9877 ZZZZ= -262.7019 XXXY= -0.0013 XXXZ= 0.0052 YYYX= -0.0228 YYYZ= 27.2710 ZZZX= -0.0043 ZZZY= 13.2236 XXYY= -580.5341 XXZZ= -325.5613 YYZZ= -300.6584 XXYZ= -5.4739 YYXZ= -0.0124 ZZXY= -0.0075 N-N= 1.068891869632D+03 E-N=-8.889135812011D+03 KE= 2.833526528042D+03 1\1\GINC-CX1-29-19-4\FOpt\RB3LYP\6-31G(d,p)\H1N1S7\SCAN-USER-1\19-Nov- 2013\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 in t=ultrafine\\S7NH Hin Optimisation\\0,1\S,-0.0001227911,-2.4383118139, 0.2964165167\S,-1.7059292335,-1.5787652412,-0.5652858903\S,-2.24541233 47,0.0991385778,0.594424323\S,-1.5047400037,1.8506629099,-0.30910607\S ,1.5243362977,1.842305774,-0.3185381178\S,2.2609457917,0.0866977892,0. 5804007058\S,1.705012699,-1.5881779427,-0.5758957777\N,0.0129764648,2. 2609762512,0.3393519494\H,0.0169331097,2.6253736959,1.2870323609\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-2842.683126\RMSD=6.660e-10\RMSF=8.7 04e-07\Dipole=0.0028727,0.5844318,0.4056902\Quadrupole=-2.2088831,2.03 36159,0.1752672,0.0198644,0.0146609,2.6269978\PG=C01 [X(H1N1S7)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 22 minutes 28.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:45:29 2013.