Gaussian 09 GINC-KIMIK2028 CBGUSER 000248768 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 283.6692999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5169.inp" -scrdir="/scratch/" chk=000248768.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 12 6 6 7 9 20 8 8 10 11 21 22 13 23 14 24 15 16 14 25 26 17 27 18 28 19 29 19 30 1.7244 1.8392 1.7593 1.221 1.2348 1.3788 1.4568 1.0423 1.4478 1.4292 1.4331 1.4234 1.1122 1.1169 1.3762 1.0896 1.3758 1.0982 1.3977 1.3977 1.4168 1.093 1.0876 1.3981 1.0918 1.3987 1.0929 1.3983 1.09 1.3975 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 7 7 9 3 3 4 5 5 8 6 6 7 2 2 2 5 5 21 7 7 13 8 8 14 2 2 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 9 20 20 4 8 8 8 10 10 7 11 11 5 21 22 21 22 22 13 23 23 14 24 24 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 103.0896 123.9553 118.9899 116.1455 122.737 118.7054 118.5572 121.0082 121.0848 117.8833 123.5217 116.9246 119.5536 110.1751 110.5363 105.3923 112.7878 109.8131 107.8441 120.93 119.0962 119.9731 121.1954 117.8819 120.9226 119.1196 119.1785 121.6277 120.9634 120.1025 118.934 119.4695 120.8966 119.6339 119.3715 120.792 119.835 119.3505 120.7967 119.8528 118.6564 120.7225 120.6206 118.6664 120.6328 120.7008 118.7971 118.8777 122.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 12 9 9 9 9 20 20 7 7 7 20 20 20 3 3 4 4 5 5 10 10 5 5 8 8 6 6 7 7 7 7 23 23 8 8 24 24 2 2 16 16 2 2 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 12 12 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 21 22 15 16 8 10 8 10 2 21 22 2 21 22 7 11 7 11 6 11 6 11 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 17 27 17 27 18 28 18 28 11 26 11 26 19 29 19 29 19 30 19 30 1 18 1 18 1 17 1 17 77.6548 -47.6751 -163.9403 92.9505 -90.129 174.771 -7.0389 6.1217 -175.6882 -97.8468 26.1907 146.4983 71.0966 -164.8659 -44.5583 -179.33 0.7811 0.4335 -179.4555 -2.4742 177.412 179.2794 -0.8344 -177.637 2.661 0.608 -179.094 -179.529 0.3482 0.5774 -179.5454 -0.1008 -179.9803 179.5987 -0.2808 -0.0577 179.9058 -179.9312 0.0323 177.2801 -2.2816 0.4378 -179.1239 -177.3468 2.6148 -0.5063 179.4553 -0.1849 179.8512 179.696 -0.2679 -0.0353 -179.7835 179.5306 -0.2175 0.1697 -179.8873 -179.7923 0.1507 179.6786 -0.2987 -0.573 179.4497 -179.7465 0.2308 0.3106 -179.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9219 LenP2D= 29562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00876 0.01121 0.01344 0.01467 0.01579 0.01741 0.01876 0.01959 0.01965 0.02044 0.02072 0.02096 0.02103 0.02113 0.02115 0.02116 0.02119 0.02123 0.02137 0.02163 0.02245 0.02310 0.04390 0.05899 0.06977 0.09550 0.10733 0.14103 0.14578 0.14904 0.15971 0.15999 0.15999 0.16000 0.16004 0.16035 0.16100 0.16857 0.19556 0.22005 0.22011 0.22592 0.22970 0.23134 0.23192 0.24012 0.24465 0.24959 0.24999 0.25072 0.27005 0.28986 0.31282 0.31424 0.32525 0.32626 0.33976 0.34469 0.34485 0.34593 0.34747 0.34819 0.35106 0.35216 0.35714 0.37575 0.38064 0.40879 0.41173 0.41781 0.41912 0.42105 0.42491 0.45680 0.45977 0.46102 0.47831 0.47931 0.49401 0.51979 0.74750 0.85236 0.92108 RFO step: Lambda=-1.98686831D-07. 1 2 3 0.00234913 0.00000207 0.00000000 0.00000111 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.44440 3.68778 3.47904 2.43965 2.48988 2.61908 2.70845 1.95825 2.75667 2.73421 2.70798 2.68645 2.07748 2.08115 2.64401 2.06440 2.64179 2.06546 2.67740 2.67517 2.68980 2.07002 2.06653 2.67153 2.06944 2.67091 2.06760 2.66392 2.06708 2.66243 2.06670 1.76482 2.21271 1.97840 2.09028 2.11960 2.08416 2.07943 2.11803 2.13185 2.03312 2.13432 2.03181 2.11705 2.02277 1.86067 1.76920 1.97013 1.91694 1.91203 2.12061 2.08511 2.07707 2.10382 2.05302 2.12634 2.09940 2.09065 2.09267 2.11411 2.07735 2.09167 2.07761 2.10141 2.10415 2.10006 2.09248 2.09052 2.09988 2.08931 2.09396 2.07130 2.10742 2.10437 2.07256 2.10557 2.10502 2.07557 2.07799 2.12959 1.38702 -0.82208 -2.82211 1.38173 -1.79267 -3.13261 -0.01238 0.07396 -3.08900 -1.65765 0.49521 2.63446 1.41521 -2.71511 -0.57586 3.12623 -0.01211 -0.01594 3.12890 -0.02406 3.11413 3.13774 -0.00725 -3.11172 0.06008 0.00948 -3.10190 3.13837 -0.00170 -0.00001 -3.14008 -0.00454 -3.13487 3.10698 -0.02335 0.00533 3.14022 -3.13786 -0.00297 3.13456 0.01004 0.02581 -3.09871 -3.12596 0.02519 -0.01704 3.13410 -0.00314 -3.13802 3.12710 -0.00778 -0.01335 -3.13981 3.11120 -0.01526 -0.00389 -3.13751 3.12813 -0.00549 -3.14138 -0.00808 -0.01489 3.11842 -3.13322 0.01667 0.00040 -3.13289 0.00004 -0.00012 0.00004 0.00011 -0.00009 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00002 -0.00008 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00005 0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00009 0.00002 0.00001 0.00019 -0.00002 0.00006 -0.00006 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00005 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00008 -0.00010 0.00005 -0.00007 0.00002 0.00011 0.00000 -0.00011 0.00005 -0.00012 0.00007 0.00013 -0.00011 0.00008 -0.00002 -0.00007 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00012 -0.00001 -0.00011 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00005 0.00005 -0.00005 0.00000 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00003 0.00005 0.00006 -0.00012 0.00082 0.00084 0.00084 -0.00079 -0.00064 0.00017 0.00019 0.00003 0.00005 0.00083 0.00077 0.00070 0.00099 0.00093 0.00086 -0.00056 -0.00071 -0.00042 -0.00057 -0.00046 -0.00030 -0.00047 -0.00031 0.00027 0.00012 0.00029 0.00014 0.00029 0.00020 0.00014 0.00005 -0.00009 -0.00013 0.00006 0.00002 0.00008 0.00001 0.00017 0.00010 0.00008 0.00008 -0.00007 -0.00007 0.00005 0.00025 0.00020 0.00040 -0.00011 -0.00003 -0.00006 0.00001 -0.00010 -0.00004 -0.00009 -0.00003 -0.00016 -0.00001 -0.00036 -0.00021 0.00003 0.00014 -0.00003 0.00008 0.00009 -0.00001 -0.00006 -0.00016 0.00014 -0.00059 0.00023 0.00021 -0.00014 -0.00007 0.00014 -0.00008 0.00005 -0.00005 0.00000 -0.00008 -0.00001 0.00003 0.00004 -0.00001 0.00007 -0.00001 -0.00013 -0.00005 -0.00007 0.00001 0.00000 0.00012 -0.00004 0.00010 -0.00004 -0.00005 -0.00002 -0.00005 -0.00003 0.00004 -0.00008 0.00000 0.00010 0.00010 -0.00020 0.00011 -0.00007 0.00016 -0.00009 -0.00013 -0.00008 0.00020 -0.00004 0.00016 0.00017 -0.00009 0.00006 -0.00025 -0.00006 0.00017 -0.00012 -0.00013 0.00008 0.00005 -0.00003 -0.00020 0.00024 0.00010 -0.00018 0.00008 -0.00002 -0.00008 0.00010 -0.00014 0.00013 0.00000 -0.00011 0.00005 0.00006 -0.00007 0.00001 0.00006 -0.00010 0.00005 0.00005 -0.00009 -0.00009 0.00018 -0.00042 -0.00040 -0.00025 -0.00027 -0.00025 0.00080 0.00103 0.00059 0.00082 0.00047 0.00058 0.00024 0.00069 0.00080 0.00046 -0.00025 -0.00017 -0.00041 -0.00033 0.00021 0.00011 -0.00001 -0.00010 -0.00016 0.00007 0.00005 0.00029 0.00000 -0.00004 0.00008 0.00005 0.00001 0.00013 -0.00022 -0.00010 -0.00001 -0.00010 0.00003 -0.00006 0.00006 0.00018 0.00005 0.00017 -0.00009 -0.00021 -0.00008 -0.00020 -0.00003 0.00005 -0.00016 -0.00007 0.00004 0.00002 -0.00008 -0.00010 0.00002 -0.00005 0.00014 0.00007 -0.00007 -0.00010 -0.00004 -0.00008 0.00004 0.00007 0.00010 0.00014 0.00010 -0.00056 0.00025 0.00022 -0.00012 0.00002 0.00016 -0.00007 0.00025 -0.00006 0.00005 -0.00014 -0.00001 0.00004 0.00007 -0.00003 0.00010 0.00000 -0.00009 -0.00004 -0.00012 0.00000 -0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00006 0.00007 0.00000 0.00015 -0.00028 0.00013 0.00004 0.00017 -0.00020 -0.00008 -0.00019 0.00027 0.00009 0.00005 0.00025 -0.00011 -0.00002 -0.00025 0.00001 0.00014 -0.00015 -0.00012 0.00008 0.00004 0.00009 -0.00022 0.00013 0.00008 -0.00015 0.00007 -0.00004 -0.00005 0.00009 -0.00008 0.00013 -0.00004 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00040 0.00044 0.00059 -0.00106 -0.00090 0.00097 0.00122 0.00062 0.00086 0.00130 0.00135 0.00094 0.00168 0.00172 0.00132 -0.00081 -0.00088 -0.00083 -0.00090 -0.00025 -0.00018 -0.00048 -0.00042 0.00011 0.00020 0.00034 0.00043 0.00029 0.00016 0.00022 0.00010 -0.00007 0.00001 -0.00016 -0.00008 0.00007 -0.00009 0.00019 0.00004 0.00014 0.00026 -0.00002 0.00010 -0.00004 0.00004 0.00012 0.00020 -0.00014 0.00002 -0.00022 -0.00006 -0.00006 -0.00002 -0.00017 -0.00014 -0.00014 -0.00006 -0.00022 -0.00014 -0.00003 0.00004 -0.00007 0.00000 0.00013 0.00006 0.00005 -0.00002 3.44450 3.68722 3.47929 2.43988 2.48976 2.61910 2.70861 1.95818 2.75691 2.73414 2.70803 2.68632 2.07747 2.08119 2.64408 2.06437 2.64189 2.06545 2.67731 2.67513 2.68969 2.07002 2.06652 2.67160 2.06943 2.67097 2.06758 2.66388 2.06707 2.66240 2.06669 1.76486 2.21266 1.97848 2.09028 2.11975 2.08388 2.07956 2.11807 2.13202 2.03292 2.13424 2.03162 2.11733 2.02286 1.86072 1.76944 1.97002 1.91692 1.91178 2.12062 2.08525 2.07692 2.10370 2.05310 2.12638 2.09950 2.09043 2.09280 2.11419 2.07720 2.09174 2.07756 2.10136 2.10425 2.09997 2.09261 2.09048 2.09982 2.08931 2.09401 2.07129 2.10739 2.10440 2.07252 2.10559 2.10505 2.07553 2.07797 2.12966 1.38741 -0.82164 -2.82152 1.38067 -1.79357 -3.13164 -0.01117 0.07458 -3.08814 -1.65635 0.49656 2.63540 1.41689 -2.71338 -0.57454 3.12542 -0.01299 -0.01678 3.12800 -0.02431 3.11394 3.13726 -0.00767 -3.11162 0.06027 0.00983 -3.10147 3.13865 -0.00154 0.00021 -3.13998 -0.00461 -3.13487 3.10682 -0.02343 0.00539 3.14012 -3.13766 -0.00293 3.13470 0.01029 0.02580 -3.09861 -3.12600 0.02523 -0.01692 3.13430 -0.00328 -3.13800 3.12688 -0.00784 -0.01340 -3.13983 3.11103 -0.01540 -0.00402 -3.13757 3.12791 -0.00564 -3.14141 -0.00804 -0.01496 3.11841 -3.13309 0.01673 0.00045 -3.13291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.009140 0.002349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.138224e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 12 6 6 7 9 20 8 8 10 11 21 22 13 23 14 24 15 16 14 25 26 17 27 18 28 19 29 19 30 1.8227 1.9515 1.841 1.291 1.3176 1.386 1.4333 1.0363 1.4588 1.4469 1.433 1.4216 1.0994 1.1013 1.3992 1.0924 1.398 1.093 1.4168 1.4156 1.4234 1.0954 1.0936 1.4137 1.0951 1.4134 1.0941 1.4097 1.0939 1.4089 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 7 7 9 3 3 4 5 5 8 6 6 7 2 2 2 5 5 21 7 7 13 8 8 14 2 2 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 9 20 20 4 8 8 8 10 10 7 11 11 5 21 22 21 22 22 13 23 23 14 24 24 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 101.1165 126.7792 113.3542 119.7641 121.4441 119.4134 119.1425 121.3542 122.146 116.4892 122.2873 116.4142 121.2982 115.8963 106.6086 101.3675 112.8801 109.8323 109.5511 121.5023 119.4679 119.0076 120.5402 117.6296 121.8302 120.287 119.7852 119.9012 121.1297 119.0232 119.844 119.038 120.4019 120.5589 120.3243 119.8903 119.7782 120.3141 119.7088 119.9749 118.6766 120.7461 120.5715 118.7491 120.6403 120.6089 118.9214 119.0603 122.0167 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 12 9 9 9 9 20 20 7 7 7 20 20 20 3 3 4 4 5 5 10 10 5 5 8 8 6 6 7 7 7 7 23 23 8 8 24 24 2 2 16 16 2 2 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 12 12 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 21 22 15 16 8 10 8 10 2 21 22 2 21 22 7 11 7 11 6 11 6 11 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 17 27 17 27 18 28 18 28 11 26 11 26 19 29 19 29 19 30 19 30 1 18 1 18 1 17 1 79.4702 -47.1017 -161.6947 79.1672 -102.7124 -179.4853 -0.7096 4.2376 -176.9866 -94.9765 28.3735 150.9433 81.0858 -155.5642 -32.9944 179.1199 -0.694 -0.9135 179.2725 -1.3788 178.4262 179.7793 -0.4157 -178.2885 3.4422 0.5434 -177.7259 179.8151 -0.0974 -0.0008 -179.9133 -0.2602 -179.615 178.0169 -1.3379 0.3054 179.9212 -179.7858 -0.17 179.5973 0.575 1.4791 -177.5433 -179.1042 1.4431 -0.9764 179.5709 -0.1799 -179.7952 179.1696 -0.4456 -0.7647 -179.898 178.2587 -0.8745 -0.2227 -179.7661 179.2286 -0.3148 -179.9878 -0.4628 -0.853 178.672 -179.5205 0.9551 0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6692999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.236897 0.000000 8.785271 6.369993 0.000000 8.582234 4.694251 2.155522 0.000000 7.081508 2.711664 4.156970 2.612380 0.000000 8.148666 5.212212 1.221035 1.234774 2.939686 0.000000 6.483604 3.607522 3.618220 2.829451 1.378814 2.534671 0.000000 7.066532 4.756459 2.299008 2.308716 2.444227 1.447850 1.429236 0.000000 6.936373 1.839249 5.608705 3.950079 1.456754 4.390350 2.503407 3.806104 0.000000 5.652032 3.966831 4.749876 4.253683 2.448519 3.810974 1.433082 2.451983 2.936259 0.000000 6.916321 5.878716 2.686203 3.568749 3.732003 2.447154 2.464847 1.423359 4.967969 2.801707 0.000000 4.478594 1.759301 6.532172 5.335641 3.363385 5.480946 3.608121 4.701434 2.818445 3.476977 5.477462 0.000000 5.493046 5.233861 4.916619 5.007388 3.702589 4.255658 2.444383 2.810096 4.312277 1.376191 2.412045 4.459206 0.000000 6.182960 6.084075 4.061950 4.740503 4.219988 3.725969 2.841731 2.438738 5.177479 2.430506 1.375818 5.387266 1.416763 0.000000 3.987870 2.728001 7.742530 6.618350 4.421088 6.693632 4.562058 5.749557 3.616948 4.031679 6.357249 1.397709 4.861344 5.992923 0.000000 3.988714 2.728811 5.811257 4.973983 3.570862 4.920436 3.453293 4.182933 3.587817 3.441825 4.786661 1.397709 4.142866 4.778655 2.440512 0.000000 2.692886 4.028496 8.269882 7.453981 5.413117 7.335848 5.245058 6.276824 4.820891 4.481833 6.606150 2.413553 4.948292 6.036815 1.398116 2.816557 0.000000 2.693385 4.029474 6.489697 6.035769 4.741320 5.756985 4.311148 4.876043 4.798876 3.956565 5.105492 2.413796 4.240451 4.827440 2.816408 1.398699 2.449089 0.000000 1.724399 4.512575 7.692305 7.178194 5.519772 6.904890 5.113139 5.873813 5.283574 4.425651 6.021576 2.754209 4.637424 5.475407 2.405172 2.405172 1.398259 1.397530 0.000000 7.794713 3.051824 3.768574 1.856701 1.042269 2.576266 2.092951 2.641318 2.132268 3.384309 4.054848 3.967788 4.534070 4.815020 5.160719 4.049483 6.190466 5.296235 6.220430 0.000000 6.600243 2.460684 6.171444 4.755175 2.148052 4.984628 2.705167 4.122428 1.112181 2.576944 5.059313 2.919462 3.892281 4.980701 3.323057 3.811026 4.426807 4.804846 5.034764 3.047362 0.000000 7.992268 2.391850 6.096398 4.233061 2.114881 4.886047 3.347399 4.528547 1.116942 3.898840 5.771694 3.750281 5.262811 6.079336 4.466105 4.602827 5.754341 5.861465 6.321981 2.417399 1.801616 0.000000 5.465255 3.563344 5.729186 4.949884 2.685039 4.705350 2.181658 3.439732 2.583854 1.089613 3.891252 3.058551 2.139966 3.417579 3.326972 3.428828 3.885428 3.972330 4.153910 3.719279 1.884751 3.533827 0.000000 7.645154 6.789397 2.320919 3.843246 4.606153 2.612251 3.446923 2.166563 5.928775 3.899765 1.098201 6.422390 3.418721 2.156800 7.358146 5.611331 7.561868 5.868121 6.864175 4.747548 6.102460 6.674624 4.989342 0.000000 5.171071 5.799852 5.978666 6.086790 4.589540 5.347995 3.436699 3.903000 4.958030 2.144154 3.393871 4.834503 1.093003 2.168002 4.933028 4.619296 4.798188 4.472282 4.554299 5.494119 4.338646 5.908698 2.468753 4.313049 0.000000 6.397802 7.101337 4.713361 5.690666 5.307347 4.594547 3.929198 3.429734 6.236313 3.406861 2.147664 6.273416 2.171147 1.087600 6.771225 5.590932 6.633324 5.416879 5.968828 5.889714 5.973898 7.144170 4.302948 2.498648 2.483360 0.000000 4.852642 2.876251 8.434720 7.135958 4.762989 7.321694 5.096504 6.399767 3.673994 4.561453 7.092365 2.169819 5.492291 6.719254 1.091824 3.429598 2.160020 3.908191 3.398292 5.508662 3.265842 4.315625 3.682475 8.130702 5.511107 7.524006 0.000000 4.854748 2.878175 4.964476 4.130565 3.256131 4.125672 3.189070 3.647325 3.620664 3.598553 4.380969 2.170779 4.317672 4.678402 3.430675 1.092917 3.909457 2.161639 3.399305 3.486957 4.101579 4.561566 3.840975 5.084272 5.001067 5.537258 4.332111 0.000000 2.842518 4.895345 9.278513 8.475183 6.329629 8.342074 6.154286 7.224220 5.623810 5.253796 7.480312 3.408314 5.623426 6.781982 2.167936 3.906472 1.090003 3.432773 2.166990 7.153028 5.092960 6.491047 4.552862 8.450094 5.288987 7.293868 2.498187 4.999370 0.000000 2.845253 4.896292 6.294926 6.163877 5.289996 5.747121 4.698471 4.954825 5.588549 4.442996 4.986170 3.408514 4.482852 4.768718 3.906906 2.167976 3.433965 1.090557 2.167640 5.743704 5.663986 6.656465 4.680615 5.582943 4.753996 5.220907 4.998689 2.498419 4.327862 0.000000 0.4600007 0.2086220 0.1669084 -14.04239 -9.98741 -9.98141 -9.97730 -9.96272 -9.94764 -9.93316 -9.93280 -9.93127 -9.93089 -9.92904 -9.92687 -9.92506 -9.91596 -9.19987 -7.69542 -7.02514 -7.01185 -7.01112 -5.71871 -5.71328 -5.70387 -1.16431 -0.99174 -0.89421 -0.84650 -0.81030 -0.79884 -0.74919 -0.74179 -0.71151 -0.70157 -0.67261 -0.63971 -0.61243 -0.58503 -0.56358 -0.56278 -0.54308 -0.50328 -0.49697 -0.49042 -0.47997 -0.46823 -0.45021 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1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97432 1.01003 1.08757 0.92457 1.80080 1.79841 1.78978 0.22757 0.22721 0.22790 0.89773 0.87347 0.76373 0.92327 0.84036 0.66540 0.74101 1.22739 0.97722 1.00804 1.06969 0.85680 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-155.6079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6692999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469229 0.000000 9.575157 6.745169 0.000000 9.214362 4.954272 2.275405 0.000000 7.335968 2.881952 4.236566 2.613215 0.000000 8.767777 5.501151 1.291009 1.317588 2.947815 0.000000 6.753239 3.789171 3.704547 2.874255 1.385957 2.544865 0.000000 7.528394 5.011917 2.375812 2.395005 2.470056 1.458765 1.446880 0.000000 7.121105 1.951490 5.665356 3.894918 1.433252 4.375078 2.520667 3.829211 0.000000 5.677621 4.077930 4.823750 4.299571 2.467360 3.812979 1.433001 2.448781 3.007306 0.000000 7.391545 6.129018 2.729290 3.652919 3.768120 2.448276 2.500304 1.421610 5.019589 2.825384 0.000000 4.628275 1.841028 7.073019 5.756286 3.559987 5.909658 3.827671 5.048788 2.929691 3.530360 5.813427 0.000000 5.511820 5.376569 4.988025 5.083717 3.744017 4.268074 2.471124 2.811331 4.405739 1.399151 2.431473 4.550002 0.000000 6.454986 6.292586 4.127094 4.838066 4.269456 3.746488 2.883804 2.448479 5.260825 2.458209 1.397974 5.617090 1.423383 0.000000 4.106012 2.833328 8.078743 6.844339 4.422004 6.909947 4.562731 5.875196 3.588671 3.876369 6.485245 1.416817 4.749267 6.020983 0.000000 4.106977 2.825366 6.729752 5.739283 3.999275 5.713695 3.950284 4.868586 3.839404 3.686919 5.444925 1.415637 4.415059 5.260810 2.451756 0.000000 2.791887 4.153813 8.687197 7.754674 5.438820 7.617981 5.265926 6.442526 4.816676 4.302533 6.773628 2.455305 4.791033 6.065504 1.413710 2.836480 0.000000 2.793190 4.147727 7.449130 6.799084 5.104421 6.552914 4.749580 5.542702 5.010762 4.140366 5.788814 2.453875 4.468100 5.317423 2.835410 1.413387 2.465385 0.000000 1.822698 4.646533 8.380072 7.710121 5.703794 7.435822 5.323933 6.271601 5.387932 4.402101 6.432405 2.805595 4.637689 5.712415 2.428667 2.428620 1.409685 1.408895 0.000000 8.176758 3.352848 3.740607 1.758288 1.036260 2.481966 2.033071 2.566642 2.145382 3.351447 3.982427 4.300106 4.503920 4.770941 5.304871 4.610905 6.354800 5.789585 6.536867 0.000000 6.699435 2.498665 6.229226 4.696805 2.118496 4.966923 2.741969 4.158351 1.099354 2.714854 5.146763 2.941137 4.055860 5.117359 3.157001 3.999395 4.298108 4.957498 5.052570 3.022459 0.000000 8.144509 2.422472 6.067342 4.071229 2.082807 4.798696 3.356827 4.516066 1.101295 3.997500 5.795946 3.807984 5.381259 6.162833 4.412640 4.790961 5.723102 6.023923 6.389861 2.389083 1.797708 0.000000 5.233744 3.589309 5.813961 4.997125 2.717703 4.718802 2.187947 3.447489 2.692052 1.092434 3.917113 2.900519 2.152541 3.438746 2.958008 3.389520 3.462490 3.847108 3.852307 3.731414 2.099590 3.703050 0.000000 8.235722 7.047986 2.325704 3.914048 4.625854 2.599516 3.470403 2.157957 5.957321 3.917744 1.092993 6.797522 3.438924 2.181899 7.533379 6.328480 7.798668 6.644293 7.366606 4.651895 6.164829 6.661210 5.009613 0.000000 4.928996 5.878263 6.055867 6.159711 4.620016 5.363334 3.453979 3.906676 5.048090 2.155156 3.424318 4.796369 1.095405 2.185808 4.697477 4.691889 4.460393 4.464480 4.327419 5.464913 4.511648 6.043056 2.460454 4.351019 0.000000 6.664550 7.312956 4.765117 5.792203 5.362985 4.615301 3.977333 3.442012 6.331626 3.446940 2.167374 6.500228 2.191957 1.093561 6.809771 6.046077 6.669272 5.893140 6.206454 5.847528 6.130141 7.241798 4.336026 2.527875 2.524519 0.000000 4.967854 2.961125 8.582416 7.183053 4.637264 7.360027 4.966138 6.368138 3.544191 4.328262 7.070146 2.180144 5.304634 6.630818 1.095101 3.443131 2.176140 3.930157 3.423634 5.524811 2.958991 4.168187 3.301171 8.141593 5.241933 7.453141 0.000000 4.970196 2.944647 6.154723 5.164960 3.871801 5.204513 3.895061 4.591049 3.964395 3.993575 5.256691 2.176320 4.734552 5.330719 3.441470 1.094126 3.930583 2.177159 3.423836 4.256334 4.390468 4.837176 3.943467 6.023625 5.205387 6.144854 4.344469 0.000000 2.921607 5.018774 9.569427 8.664979 6.265210 8.501850 6.069256 7.267331 5.557357 4.982380 7.522208 3.450460 5.357521 6.688203 2.185460 3.930233 1.093854 3.453094 2.179973 7.224947 4.884317 6.401259 4.072611 8.560346 4.845709 7.208377 2.516864 5.024354 0.000000 2.924689 5.009197 7.493776 7.100717 5.739911 6.746036 5.254106 5.801016 5.847424 4.723156 5.882163 3.448117 4.827630 5.436764 3.929028 2.183876 3.453361 1.093652 2.179490 6.324317 5.879118 6.866932 4.633373 6.609556 4.840374 5.881508 5.023720 2.517426 4.351669 0.000000 0.4662358 0.1866426 0.1486111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9100 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.79D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1618.40157869680 -1618.34865035200 0.052928344802 -1618.70706979662 -0.358419444623 -1618.59224845589 0.114821340729 -1618.78455691095 -0.192308455055 -1618.79912735937 -0.014570448424 -1618.80845676684 -0.009329407470 -1618.81017847687 -0.001721710030 -1618.81034285783 -0.000164380958 -1618.81035320761 -0.000010349784 -1618.81069888880 -0.000345681183 -1618.81069725211 0.000001636687 -1618.81069960277 -0.000002350660 -1618.81069972715 -0.000000124380 -1618.81070024870 -0.000000521548 -1618.81070025424 -0.000000005539 -1618.81070025625 -0.000000002011 -1618.81070025639 -0.000000000146 -1618.81070025641 -0.000000000016 -1618.81070025645 -0.000000000043 -1618.81070026 20 1.614082360170e+03 -7.066617728512e+03 2.206819498113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15621248e-01 1.23479132e+00 -1.48863512e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013503509 -0.023259036 -0.037239359 0.021148218 0.021172450 0.038418375 -0.053389120 -0.080730207 0.009531976 0.034338648 0.052856541 0.074448061 0.002644967 0.015521668 0.006706742 0.015202704 0.022404243 -0.065096999 -0.000386646 0.004380736 0.009739617 -0.001629731 -0.003205961 -0.023788895 -0.023322657 0.007393820 -0.001501483 0.003603345 0.007792318 0.010381824 -0.006633446 -0.010664426 0.018755076 -0.000549143 -0.003643288 -0.005509219 -0.003429786 -0.005164636 -0.014261437 0.000904764 0.001157120 -0.015382722 0.003791449 0.006265725 -0.006793664 -0.001325489 -0.010671444 0.001170117 0.002660068 0.005707015 -0.004478530 -0.002381919 -0.007166948 0.002951974 -0.006781723 0.011021342 0.017571323 -0.004099084 -0.002832376 -0.013704954 0.000160406 -0.003381282 0.008825537 0.002680923 -0.006869290 -0.005021423 0.000613414 -0.000229052 -0.002132525 0.001916071 0.002656799 0.000432575 0.001192132 0.001478442 -0.001225526 -0.002004455 -0.002946179 -0.002504437 0.000041275 0.001482447 0.001715613 0.000295323 0.000940123 0.001274005 0.001354175 0.000654201 -0.002440057 -0.000118191 -0.002120863 -0.000841586 0.080730207 0.018999969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1618.84041080840 -1618.84042449365 -0.000013685256 -1618.84042275295 0.000001740706 -1618.84042460012 -0.000001847177 -1618.84042477448 -0.000000174360 -1618.84042478560 -0.000000011121 -1618.84042479053 -0.000000004924 -1618.84042479078 -0.000000000247 -1618.84042479073 0.000000000044 -1618.84042479077 -0.000000000035 -1618.84042479 10 1.612851230436e+03 -6.970601852109e+03 2.159568351113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716867 -88.095941 -18.797039 -18.795503 -14.207858 -14.048791 -9.995161 -9.986566 -9.986210 -9.977717 -9.958624 -9.941141 -9.939768 -9.939176 -9.937885 -9.937254 -9.935665 -9.932038 -9.927009 -9.195873 -7.696813 -7.021650 -7.007951 -7.007500 -5.720209 -5.715641 -5.705582 -1.101796 -0.946397 -0.896786 -0.828248 -0.809588 -0.783416 -0.747301 -0.730036 -0.709600 -0.704095 -0.673168 -0.642347 -0.616693 -0.582267 -0.568115 -0.565138 -0.545696 -0.504653 -0.493557 -0.478711 -0.469641 -0.464760 -0.450383 -0.442511 -0.437252 -0.432090 -0.422685 -0.407843 -0.407401 -0.405330 -0.390634 -0.373424 -0.368266 -0.356540 -0.350092 -0.340651 -0.336762 -0.314825 -0.307768 -0.286019 -0.282302 -0.265576 -0.260023 -0.257749 -0.256430 -0.241008 -0.238415 -0.220259 -0.203005 -0.135024 -0.076306 -0.069909 -0.056400 -0.044831 -0.028845 -0.002865 0.006863 0.051389 0.064176 0.073964 0.078003 0.085598 0.097572 0.099743 0.108829 0.118748 0.124221 0.129460 0.135916 0.143348 0.151757 0.164149 0.168193 0.181101 0.185283 0.188554 0.195894 0.204169 0.223100 0.225993 0.237736 0.247064 0.255717 0.263912 0.276513 0.282403 0.297925 0.301556 0.305746 0.309468 0.312827 0.321537 0.325583 0.329539 0.341006 0.341815 0.351757 0.359416 0.363403 0.365291 0.371007 0.375388 0.383660 0.386380 0.396454 0.398990 0.403712 0.408319 0.422601 0.438020 0.442392 0.449027 0.453144 0.477675 0.486441 0.497291 0.500004 0.511710 0.533837 0.550639 0.552048 0.569312 0.582824 0.585961 0.591123 0.596622 0.600611 0.607175 0.614065 0.623951 0.646185 0.666434 0.674983 0.683020 0.688002 0.702939 0.713864 0.721946 0.733302 0.753168 0.779755 0.789267 0.812595 0.834567 0.865376 0.879779 0.898113 0.914054 0.929131 0.933625 0.937953 0.968673 0.979435 0.995916 0.999645 1.025807 1.041953 1.070676 1.084332 1.129820 1.146800 1.159009 1.163791 1.185840 1.205829 1.251412 1.309123 1.318127 1.385956 1.435184 1.443313 1.502743 1.575174 1.734479 5.140843 5.162446 5.216861 5.861613 5.892259 5.896459 7.434197 8.787350 22.240544 22.262480 22.475958 22.507699 22.537651 22.540679 22.562113 22.607632 22.639643 22.649237 22.649782 22.745158 22.747573 31.350236 31.502961 41.456129 41.552853 191.681452 217.686921 137.016893 121.096125 29.117064 29.116895 22.047183 22.044708 15.956725 15.956810 15.958625 15.954280 15.956156 15.954960 15.955161 15.954972 15.955602 15.955044 15.954194 15.954260 15.955553 21.398088 18.392939 20.479054 20.497497 20.497669 17.453103 17.460382 17.473347 2.471012 2.761123 1.909314 1.838170 1.655219 2.253631 1.813457 1.968793 1.620153 1.846168 1.868000 2.007405 1.924861 1.472341 1.691250 1.558291 1.578694 1.803125 1.489912 1.726163 1.614985 1.671565 2.091437 1.439258 1.359194 1.438415 1.266185 1.704474 1.239932 1.484665 1.390293 1.634853 1.146824 1.456332 1.409476 1.376197 1.422153 1.737112 1.588043 1.668977 2.379513 2.238039 1.331250 2.356035 1.326977 1.709353 2.577183 1.829257 1.767271 2.415535 1.591575 1.395307 1.592944 1.768949 2.622857 2.020200 2.221638 2.500961 1.685860 1.818944 1.769245 1.782745 1.454677 1.344802 1.738572 1.441535 1.304293 1.313731 1.428123 1.514539 1.678643 1.861151 1.855279 1.657014 1.376021 1.160141 1.270397 1.510726 1.660526 1.488067 1.730880 1.507906 1.562704 1.654197 1.392278 1.452975 1.903311 1.794306 1.843919 1.479412 1.501684 1.520178 1.552534 1.412730 1.518126 1.961102 1.785472 1.805357 1.683888 1.898497 1.993307 1.866479 2.108063 2.003825 2.112868 2.010066 1.974482 1.776072 1.965172 2.192633 2.072589 2.047868 2.116760 1.921711 2.447366 2.424401 2.310997 2.214835 2.350738 2.527058 2.188008 2.196405 2.648251 2.262118 2.834811 2.981321 2.289707 2.097724 2.261854 2.835562 2.250223 2.557017 2.910832 2.969345 2.622891 2.502779 2.580599 2.590681 2.415689 2.470185 2.852381 2.469207 2.343533 2.594874 2.652449 2.757897 2.846627 2.998197 3.019656 2.954084 2.866624 2.966269 3.021313 2.890925 3.009322 3.049468 2.944822 3.366746 2.668196 2.843739 2.714568 2.901729 2.700376 2.943660 2.868940 2.712761 2.711265 2.789166 3.895196 3.079610 2.996562 3.815957 4.868519 5.366499 13.887165 13.834959 13.878476 16.518868 16.514512 16.580321 29.748978 34.853023 57.412193 57.405752 57.403429 57.399342 57.405504 57.408228 57.402564 57.394206 57.395698 57.399839 57.394878 57.382017 57.382361 80.065859 80.071485 105.851432 105.838955 495.237378 561.910859 1.612851230436D+03 PT4115.100S 2018-01-26T23:59:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.000031 0.282464 -0.192779 -0.250418 -0.348693 0.039852 0.404315 0.156769 -0.747178 -0.291387 -0.354129 -0.253102 -0.247535 -0.236900 -0.218877 -0.188115 -0.192549 -0.190093 -0.150014 0.363182 0.265877 0.298051 0.232688 0.280825 0.236064 0.241386 0.265231 0.271060 0.261026 0.262949 0.00000 -14.04879 -9.99516 -9.98657 -9.98621 -9.97772 -9.95862 -9.94114 -9.93977 -9.93918 -9.93789 -9.93725 -9.93566 -9.93204 -9.92701 -9.19587 -7.69681 -7.02165 -7.00795 -7.00750 -5.72021 -5.71564 -5.70558 -1.10180 -0.94640 -0.89679 -0.82825 -0.80959 -0.78342 -0.74730 -0.73004 -0.70960 -0.70410 -0.67317 -0.64235 -0.61669 -0.58227 -0.56811 -0.56514 -0.54570 -0.50465 -0.49356 -0.47871 -0.46964 -0.46476 -0.45038 -0.44251 -0.43725 -0.43209 -0.42268 -0.40784 -0.40740 -0.40533 -0.39063 -0.37342 -0.36827 -0.35654 -0.35009 -0.34065 -0.33676 -0.31482 -0.30777 -0.28602 -0.28230 -0.26558 -0.26002 -0.25775 -0.25643 -0.24101 -0.23841 -0.22026 -0.20300 -0.13502 -0.07631 -0.06991 -0.05640 -0.04483 -0.02884 -0.00286 0.00686 0.05139 0.06418 0.07396 0.07800 0.08560 0.09757 0.09974 0.10883 0.11875 0.12422 0.12946 0.13592 0.14335 0.15176 0.16415 0.16819 0.18110 0.18528 0.18855 0.19589 0.20417 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10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97461 1.01041 1.08867 0.92799 1.80097 1.79924 1.78727 0.22795 0.22752 0.22850 0.89530 0.87930 0.72645 0.94957 0.88962 0.66587 0.74107 1.22730 0.97837 1.00762 1.07710 0.86978 1.79177 1.80727 1.79552 0.21242 0.20955 0.21170 0.60785 0.81269 0.65840 0.45392 0.80644 0.52109 1.13275 0.85884 0.98997 0.93359 0.96683 0.96920 1.35314 0.28545 0.27889 0.44321 1.13272 0.85891 0.98129 0.94325 1.14957 1.08649 1.06355 0.39191 0.34804 0.31578 1.15911 0.83114 0.82087 0.72636 1.06154 1.03932 1.01955 0.27005 0.21128 0.17622 1.15965 0.83049 0.89052 0.65459 0.96587 0.95704 0.98685 0.19785 0.16626 0.16807 1.17441 0.81402 0.76957 0.31248 0.83500 0.83061 0.89929 0.03347 0.00797 -0.04803 1.17429 0.81399 0.75632 0.37300 0.88860 0.91070 0.79831 0.07498 0.04530 -0.05142 1.17436 0.81425 0.72106 0.82216 0.77082 0.85316 0.98574 0.11807 0.17609 0.27067 1.17431 0.81410 0.75087 0.51996 0.87216 0.87748 0.88750 0.18171 0.21077 0.01124 1.17439 0.81403 0.75727 0.56439 0.84241 0.85601 0.91383 0.18559 0.17247 0.05779 1.17444 0.81403 0.74078 0.61822 0.80725 0.91088 0.84768 0.23221 0.03712 0.04332 1.17445 0.81407 0.75993 0.54880 0.81761 0.83168 0.94317 0.12144 0.09187 0.13262 1.17437 0.81418 0.75144 0.53659 0.83744 0.85821 0.92431 0.13430 0.13889 0.06619 1.17442 0.81407 0.75658 0.52227 0.76594 0.94722 0.88894 0.20745 0.22051 -0.08401 1.17443 0.81404 0.75945 0.52603 0.76208 0.91494 0.92123 0.20480 0.00958 0.11757 1.17439 0.81410 0.75492 0.51562 0.78353 0.90321 0.92730 0.22424 -0.03526 0.13755 1.17439 0.81410 0.75580 0.51618 0.77820 0.94990 0.88572 0.20437 0.16221 -0.04869 1.17452 0.81400 0.75317 0.64341 0.81664 0.91588 0.79522 0.22908 -0.02329 -0.01618 0.46486 0.18070 0.51111 0.21837 0.50940 0.20161 0.51482 0.23432 0.50650 0.20682 0.51449 0.24784 0.51390 0.24429 0.51257 0.22610 0.51172 0.22365 0.51062 0.22816 0.51032 0.22803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047091 0.210112 -0.211874 -0.271507 -0.315436 0.022807 0.371207 0.215946 -0.706388 -0.300103 -0.338185 -0.225933 -0.235648 -0.235916 -0.213390 -0.204147 -0.199610 -0.192180 -0.102456 0.354445 0.270523 0.288985 0.250862 0.286679 0.237673 0.241802 0.261324 0.264631 0.261219 0.261649 0.00000 4.89941102e-01 9.90461156e-01 -1.48662145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2453 2.5175 -3.7786 4.7081 -141.9063 -115.2941 -136.3843 -3.5270 14.3582 2.8630 -10.7114 15.9008 -5.1894 -3.5270 14.3582 2.8630 -13.0402 -52.0172 -19.9615 -2.5835 -13.3429 -44.5354 9.3373 2.8827 -1.4427 -46.9714 -5128.7337 -1281.4695 -3139.0680 -426.3392 1218.0098 -395.1140 -230.2323 1175.6330 -214.9693 -1027.0172 -1504.5316 -695.9328 -34.1872 320.7880 -153.2374 0 -1618.8404248 3.305E-9 4.266E-5 -7.9636723,11.8218548,-3.8581825,-2.6222594,10.675002,2.1285997 C01 [X(C13H11Cl1N2O2S1)] 0.4899411 0.9904612 -1.4866215 @ 0.000006940 -0.000008199 -0.000032413 -0.000114033 0.000015994 0.000011404 -0.000075923 -0.000089511 -0.000023483 -0.000025988 -0.000059117 -0.000068128 -0.000001560 -0.000062667 0.000015014 0.000127326 0.000141005 0.000074466 -0.000007565 0.000047122 0.000018213 -0.000015460 -0.000027676 -0.000018594 0.000101533 0.000017901 0.000034709 0.000036656 -0.000006520 -0.000005103 -0.000014757 -0.000015271 0.000039074 0.000044314 -0.000023682 -0.000109484 -0.000023199 -0.000036767 0.000001333 0.000024176 0.000026933 -0.000032979 -0.000045041 0.000037015 0.000081007 -0.000046518 0.000028584 0.000078512 0.000017345 -0.000027264 -0.000067623 0.000025988 -0.000034834 -0.000064143 -0.000016811 0.000048864 0.000076536 0.000001018 0.000004353 -0.000006656 -0.000017253 0.000003567 0.000030287 0.000000726 0.000023883 -0.000004777 0.000001642 -0.000019008 -0.000016100 0.000002971 -0.000004237 -0.000004560 0.000003486 0.000007584 -0.000001967 0.000001117 -0.000005959 0.000002708 0.000003749 -0.000003818 -0.000002057 0.000002181 0.000007908 -0.000007549 -0.000001031 0.000003064 0.000006041 0.000003969 0.000010751 -0.000003688 283.6692999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248768 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6692999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5936.inp" -scrdir="/scratch/" chk=000248768-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000067 0.075997 0.031368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.3418525460 228 524 228 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6692999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469229 0.000000 9.575157 6.745168 0.000000 9.214362 4.954272 2.275404 0.000000 7.335968 2.881951 4.236566 2.613215 0.000000 8.767777 5.501151 1.291008 1.317588 2.947815 0.000000 6.753239 3.789170 3.704547 2.874256 1.385957 2.544865 0.000000 7.528393 5.011916 2.375812 2.395005 2.470056 1.458765 1.446880 0.000000 7.121105 1.951490 5.665356 3.894919 1.433252 4.375079 2.520667 3.829211 0.000000 5.677621 4.077929 4.823750 4.299571 2.467360 3.812979 1.433000 2.448781 3.007306 0.000000 7.391545 6.129018 2.729290 3.652920 3.768121 2.448276 2.500305 1.421611 5.019590 2.825384 0.000000 4.628275 1.841027 7.073019 5.756286 3.559987 5.909658 3.827670 5.048788 2.929691 3.530360 5.813428 0.000000 5.511820 5.376569 4.988025 5.083717 3.744017 4.268074 2.471124 2.811331 4.405739 1.399152 2.431474 4.550001 0.000000 6.454986 6.292586 4.127095 4.838066 4.269456 3.746488 2.883804 2.448479 5.260825 2.458209 1.397974 5.617090 1.423384 0.000000 4.106011 2.833329 8.078744 6.844340 4.422004 6.909948 4.562731 5.875196 3.588672 3.876369 6.485245 1.416818 4.749267 6.020983 0.000000 4.106976 2.825366 6.729752 5.739284 3.999275 5.713696 3.950284 4.868587 3.839404 3.686919 5.444926 1.415637 4.415059 5.260811 2.451755 0.000000 2.791887 4.153813 8.687198 7.754674 5.438821 7.617981 5.265926 6.442525 4.816677 4.302533 6.773628 2.455306 4.791032 6.065505 1.413710 2.836479 0.000000 2.793189 4.147727 7.449132 6.799085 5.104421 6.552915 4.749581 5.542703 5.010763 4.140367 5.788815 2.453876 4.468100 5.317423 2.835410 1.413387 2.465384 0.000000 1.822698 4.646533 8.380073 7.710121 5.703794 7.435822 5.323932 6.271600 5.387933 4.402102 6.432405 2.805595 4.637688 5.712415 2.428666 2.428619 1.409685 1.408894 0.000000 8.176758 3.352847 3.740607 1.758289 1.036259 2.481966 2.033072 2.566642 2.145382 3.351447 3.982427 4.300105 4.503920 4.770941 5.304872 4.610905 6.354800 5.789586 6.536867 0.000000 6.699436 2.498665 6.229226 4.696805 2.118496 4.966923 2.741969 4.158350 1.099354 2.714854 5.146763 2.941137 4.055860 5.117359 3.157002 3.999395 4.298109 4.957498 5.052570 3.022458 0.000000 8.144509 2.422472 6.067341 4.071229 2.082807 4.798696 3.356827 4.516066 1.101295 3.997500 5.795946 3.807983 5.381259 6.162834 4.412641 4.790961 5.723103 6.023924 6.389862 2.389082 1.797707 0.000000 5.233744 3.589308 5.813962 4.997125 2.717703 4.718802 2.187947 3.447489 2.692052 1.092434 3.917114 2.900519 2.152542 3.438747 2.958008 3.389520 3.462490 3.847108 3.852307 3.731413 2.099590 3.703050 0.000000 8.235722 7.047986 2.325704 3.914048 4.625854 2.599516 3.470403 2.157957 5.957321 3.917743 1.092992 6.797521 3.438924 2.181898 7.533379 6.328480 7.798668 6.644294 7.366606 4.651895 6.164828 6.661209 5.009613 0.000000 4.928996 5.878263 6.055868 6.159711 4.620017 5.363334 3.453979 3.906676 5.048090 2.155156 3.424318 4.796369 1.095405 2.185809 4.697477 4.691889 4.460393 4.464480 4.327419 5.464913 4.511648 6.043056 2.460454 4.351018 0.000000 6.664551 7.312955 4.765117 5.792202 5.362985 4.615300 3.977333 3.442012 6.331626 3.446940 2.167374 6.500227 2.191958 1.093560 6.809771 6.046077 6.669273 5.893140 6.206454 5.847528 6.130140 7.241798 4.336027 2.527874 2.524520 0.000000 4.967853 2.961126 8.582416 7.183054 4.637264 7.360028 4.966139 6.368138 3.544191 4.328263 7.070147 2.180144 5.304634 6.630818 1.095101 3.443131 2.176140 3.930157 3.423634 5.524812 2.958992 4.168188 3.301171 8.141593 5.241933 7.453142 0.000000 4.970196 2.944646 6.154724 5.164960 3.871801 5.204514 3.895061 4.591049 3.964396 3.993576 5.256692 2.176320 4.734552 5.330720 3.441470 1.094127 3.930584 2.177160 3.423836 4.256334 4.390469 4.837176 3.943467 6.023625 5.205387 6.144855 4.344469 0.000000 2.921607 5.018773 9.569427 8.664979 6.265211 8.501850 6.069255 7.267331 5.557357 4.982380 7.522208 3.450460 5.357521 6.688204 2.185459 3.930232 1.093854 3.453094 2.179973 7.224946 4.884317 6.401259 4.072611 8.560346 4.845709 7.208377 2.516863 5.024355 0.000000 2.924688 5.009197 7.493776 7.100718 5.739912 6.746037 5.254106 5.801016 5.847424 4.723157 5.882164 3.448118 4.827630 5.436765 3.929027 2.183876 3.453361 1.093652 2.179489 6.324318 5.879119 6.866933 4.633374 6.609556 4.840374 5.881509 5.023720 2.517426 4.351669 0.000000 C13H11ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6692999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,9,19,12,7,8,1,5,6,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClSO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s2s5;s7;s8;s2;s10;s11s13;s12;s12;s15;s16;s1s17s18;s5;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4662358 0.1866426 0.1486110 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9100 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.79D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1618.42630589812 -1618.54609281220 -0.119786914086 -1618.68043972113 -0.134346908932 -1617.27382707080 1.406612650330 -1618.65545623071 -1.381629159902 -1618.36317419250 0.292282038210 -1618.81506430075 -0.451890108255 -1618.82306507853 -0.008000777781 -1618.83940856790 -0.016343489367 -1618.84039885562 -0.000990287719 -1618.84043627221 -0.000037416594 -1618.84044495068 -0.000008678464 -1618.84037851269 0.000066437984 -1618.84037861510 -0.000000102404 -1618.84037858299 0.000000032103 -1618.84037873168 -0.000000148687 -1618.84037901501 -0.000000283328 -1618.84037902017 -0.000000005165 -1618.84037902108 -0.000000000912 -1618.84037902117 -0.000000000089 -1618.84037902118 -0.000000000006 -1618.84037902 21 1.612851557372e+03 -6.970602660594e+03 2.159568871655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788141. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 9.16D+02 2.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 3.85D+02 5.09D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.73D+00 1.37D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 2.10D-03 4.56D-03. 82 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 5.83D-07 6.46D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 5.50D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 1.16D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.742 -13.446 220.708 -33.052 -6.815 129.678 509.499 -18.113 525.294 -128.183 -33.497 273.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2349.300S 2018-01-27T00:09:47.000+01:00 -100.71685 -88.09591 -18.79703 -18.79550 -14.20786 -14.04879 -9.99516 -9.98657 -9.98620 -9.97771 -9.95862 -9.94114 -9.93976 -9.93918 -9.93789 -9.93726 -9.93567 -9.93205 -9.92702 -9.19586 -7.69679 -7.02163 -7.00794 -7.00748 -5.72018 -5.71561 -5.70555 -1.10180 -0.94640 -0.89679 -0.82825 -0.80959 -0.78341 -0.74730 -0.73003 -0.70960 -0.70409 -0.67317 -0.64235 -0.61669 -0.58227 -0.56812 -0.56514 -0.54570 -0.50465 -0.49356 -0.47871 -0.46964 -0.46476 -0.45038 -0.44251 -0.43725 -0.43209 -0.42268 -0.40784 -0.40740 -0.40533 -0.39063 -0.37342 -0.36826 -0.35654 -0.35009 -0.34065 -0.33676 -0.31482 -0.30776 -0.28602 -0.28230 -0.26557 -0.26002 -0.25775 -0.25643 -0.24100 -0.23841 -0.22024 -0.20300 -0.13503 -0.07630 -0.06991 -0.05640 -0.04483 -0.02884 -0.00286 0.00687 0.05139 0.06417 0.07397 0.07800 0.08560 0.09757 0.09974 0.10883 0.11876 0.12422 0.12945 0.13591 0.14334 0.15176 0.16416 0.16819 0.18109 0.18528 0.18854 0.19590 0.20416 0.22311 0.22595 0.23771 0.24705 0.25571 0.26389 0.27651 0.28241 0.29793 0.30156 0.30576 0.30947 0.31283 0.32153 0.32558 0.32957 0.34102 0.34183 0.35175 0.35943 0.36340 0.36527 0.37100 0.37537 0.38366 0.38638 0.39646 0.39899 0.40372 0.40832 0.42261 0.43802 0.44239 0.44904 0.45314 0.47768 0.48646 0.49731 0.50001 0.51172 0.53385 0.55064 0.55206 0.56932 0.58284 0.58596 0.59113 0.59662 0.60062 0.60720 0.61406 0.62395 0.64621 0.66645 0.67498 0.68304 0.68802 0.70294 0.71387 0.72196 0.73330 0.75323 0.77980 0.78929 0.81260 0.83462 0.86539 0.87979 0.89811 0.91406 0.92914 0.93361 0.93795 0.96867 0.97944 0.99591 0.99963 1.02581 1.04196 1.07067 1.08434 1.12982 1.14681 1.15899 1.16378 1.18583 1.20583 1.25141 1.30912 1.31813 1.38595 1.43520 1.44332 1.50279 1.57516 1.73447 5.14086 5.16246 5.21688 5.86165 5.89223 5.89647 7.43423 8.78736 22.24054 22.26248 22.47596 22.50770 22.53765 22.54068 22.56211 22.60764 22.63964 22.64924 22.64978 22.74516 22.74757 31.35024 31.50296 41.45613 41.55286 191.68148 217.68694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.047107 0.210126 -0.211882 -0.271506 -0.315497 0.022773 0.371213 0.216024 -0.706485 -0.300062 -0.338201 -0.225553 -0.235616 -0.235906 -0.213396 -0.204587 -0.199656 -0.192169 -0.102402 0.354449 0.270528 0.288981 0.250875 0.286673 0.237652 0.241791 0.261325 0.264740 0.261223 0.261653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O N N C C C C C C C C C C C C C -0.047107 0.210126 -0.211882 -0.271506 0.038951 0.022773 0.371213 0.216024 -0.146976 -0.049187 -0.051528 -0.225553 0.002036 0.005885 0.047929 0.060153 0.061566 0.069483 -0.102402 0.00000 1.29327353e+00 -1.99741583e-01 -1.31077373e+00 2.53742148e+02 -1.34464320e+01 2.20707777e+02 -3.30522390e+01 -6.81506428e+00 1.29677906e+02 -6.5294 -4.1006 -2.0716 -0.0006 0.0011 0.0013 6.4722 25.8676 37.1702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.8080 25.8234 37.1627 44.8313 67.2096 88.9488 118.2835 136.7102 200.4369 215.0188 244.9516 291.4879 295.2325 318.3488 332.2519 342.3537 394.4824 410.8742 420.2434 441.8894 491.8075 503.7913 520.1386 538.3622 571.7607 589.3484 619.7040 646.6500 657.7246 700.1871 715.2410 718.9822 756.1281 766.2315 814.4600 825.9665 829.2608 837.7560 850.0489 934.9441 953.7675 969.1845 969.6637 989.6011 990.8862 1038.4019 1053.1277 1066.1604 1070.9264 1091.4294 1097.7412 1149.2910 1162.6853 1177.3727 1190.8625 1233.0045 1252.0174 1264.2712 1280.9361 1309.0234 1353.8476 1355.4651 1378.4702 1386.3013 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