Gaussian 09 GINC-KIMIK2023 CBGUSER 000213486 EM64L-G09RevD.01 17-Nov-2017 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 334.5425999999999 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6937.inp" -scrdir="/scratch/" chk=000213486.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 000213486 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 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 1 2 3 4 4 4 4 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 19 19 19 12 12 12 5 6 8 11 15 10 21 10 15 22 12 20 13 14 16 23 17 24 19 18 25 18 26 27 28 29 30 1.7688 1.7561 1.7451 1.4428 1.4458 1.7343 1.721 1.2186 1.4542 1.0244 1.483 1.4076 1.0176 1.5671 1.1435 1.3984 1.401 1.3994 1.1009 1.3959 1.0964 1.4984 1.3974 1.09 1.4011 1.0889 1.0909 1.1037 1.0998 1.0983 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 A50 A51 5 5 5 6 6 8 4 4 10 10 10 15 8 8 8 9 9 12 4 4 13 1 1 1 2 2 3 11 11 16 11 11 17 7 7 9 13 13 18 14 14 18 16 16 17 15 15 15 28 28 29 4 4 4 4 4 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 8 11 8 11 11 10 21 21 15 22 22 9 12 20 12 20 20 13 14 14 2 3 10 3 10 10 16 23 23 17 24 24 9 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 122.1204 105.4474 110.0604 103.7036 109.5392 104.2261 122.0555 120.4052 116.9688 120.8257 117.9024 120.948 111.4094 110.9339 110.4113 107.0464 108.9394 107.9713 120.3189 119.5422 120.1269 107.7327 108.1673 111.201 108.7621 110.0448 110.8368 119.8577 120.777 119.3645 120.019 120.0653 119.9132 120.1452 124.7516 115.1021 119.97 119.6215 120.4082 119.8264 120.0864 120.0862 120.199 119.9843 119.8164 109.9832 112.4285 112.5351 106.749 107.0046 107.8306 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 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 5 5 6 6 11 11 5 5 6 6 8 8 4 4 4 21 21 21 15 15 15 22 22 22 10 10 22 22 8 8 8 9 9 9 20 20 20 4 4 14 14 4 4 13 13 11 11 23 23 11 11 24 24 7 7 7 9 9 9 13 13 25 25 14 14 26 26 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 10 21 10 21 10 21 13 14 13 14 13 14 9 12 20 9 12 20 8 12 20 8 12 20 7 19 7 19 1 2 3 1 2 3 1 2 3 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 27 28.0436 -143.0299 157.4765 -13.5971 -87.8807 101.0458 -31.8756 146.8636 -168.7807 9.9585 80.7748 -100.486 115.5493 -125.2995 -5.6411 -73.0866 46.0646 165.723 -108.1102 130.4484 13.9352 65.4158 -56.0256 -172.5388 0.9405 -178.6975 -172.3875 7.9745 -60.2471 -179.5402 60.115 61.4939 -57.7993 -178.144 178.6458 59.3527 -60.9921 179.1134 -1.2129 0.3816 -179.9447 -179.0934 0.3297 -0.3518 179.0714 -0.2522 179.9403 -179.9305 0.262 0.1914 179.8219 -179.2327 0.3978 -3.3194 -122.1244 115.8762 176.2996 57.4946 -64.5048 0.0931 -179.741 179.899 0.0649 -0.0627 179.7718 -179.6931 0.1413 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-06 158 180 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= 11628 NPrTT= 56373 LenC2= 9955 LenP2D= 30237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00156 0.00316 0.00648 0.00754 0.01001 0.01506 0.01825 0.01972 0.02080 0.02090 0.02104 0.02106 0.02112 0.02118 0.02123 0.02194 0.02701 0.04009 0.05128 0.05716 0.06903 0.07182 0.07480 0.08415 0.09177 0.10200 0.11264 0.11465 0.12999 0.14538 0.15731 0.15807 0.15990 0.15991 0.16000 0.16002 0.16032 0.16229 0.16463 0.17649 0.18033 0.19279 0.20222 0.22000 0.22019 0.22551 0.23635 0.24069 0.24673 0.25275 0.25353 0.25717 0.26266 0.27352 0.28241 0.29169 0.29464 0.30689 0.31680 0.32532 0.32931 0.33396 0.33755 0.33816 0.34084 0.34213 0.34746 0.34822 0.34973 0.36453 0.41366 0.41913 0.42217 0.43678 0.44734 0.44987 0.45765 0.45913 0.46165 0.47896 0.51798 0.95297 0.97011 RFO step: Lambda=-2.40832647D-08. 1 2 0.00087696 0.00000093 0.00000088 0.00000004 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 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 A50 A51 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 3.59706 3.50202 3.47937 3.07628 3.07338 3.55633 3.56520 2.39572 2.76481 1.95394 2.76107 2.62699 1.93259 2.94693 2.10434 2.65410 2.65202 2.67329 2.07073 2.67282 2.06873 2.87602 2.67530 2.06870 2.67380 2.06890 2.07006 2.08452 2.08444 2.08599 2.14650 1.84782 1.89622 1.84955 1.89134 1.80172 2.01605 1.88589 2.05650 2.11172 2.05924 2.10026 1.95442 1.97824 1.86595 1.90918 1.87853 1.87259 2.06371 2.03939 2.17967 1.88876 1.88551 1.89726 1.91222 1.93658 1.94195 2.03722 2.12362 2.12218 2.04504 2.10387 2.13414 2.12478 2.14058 2.01783 2.10291 2.08028 2.09999 2.09593 2.08716 2.10008 2.10559 2.08919 2.08840 1.90001 1.98142 1.90503 1.90068 1.87219 1.90145 0.00992 -2.33570 2.31507 -0.03055 -1.98147 1.95609 -0.67384 2.43861 -3.04476 0.06769 1.28227 -1.88847 2.30724 -1.80581 0.25380 -1.71039 0.45974 2.51936 -1.58640 2.48866 0.45949 1.39015 -0.81798 -2.84714 -0.03834 3.10146 -3.01103 0.12877 -1.11399 3.09417 0.96027 1.08051 -0.99452 -3.12842 3.11344 1.03842 -1.09549 3.11021 -0.05060 0.00032 3.12269 -3.10796 0.01566 0.00234 3.12596 -0.00226 3.13980 -3.12466 0.01741 -0.00305 3.13453 -3.12634 0.01124 -0.95637 -3.07647 1.08200 2.18703 0.06693 -2.05779 0.00153 -3.13623 -3.14054 0.00488 0.00123 3.13900 -3.13631 0.00145 0.00000 0.00000 0.00002 -0.00009 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00006 -0.00002 0.00007 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00006 -0.00003 -0.00013 -0.00004 -0.00006 -0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00001 -0.00004 0.00009 -0.00001 -0.00005 0.00017 -0.00006 0.00015 -0.00008 0.00014 0.00014 0.00012 0.00017 0.00014 0.00020 0.00017 -0.00002 -0.00003 -0.00007 -0.00029 -0.00030 -0.00035 0.00059 0.00061 0.00063 0.00003 0.00005 0.00006 -0.00039 -0.00067 0.00020 -0.00008 0.00006 0.00005 0.00005 0.00003 0.00002 0.00002 0.00007 0.00007 0.00006 -0.00003 -0.00013 0.00000 -0.00010 0.00006 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00007 0.00008 -0.00002 -0.00001 0.00002 0.00003 0.00129 0.00136 0.00136 0.00157 0.00164 0.00164 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00015 -0.00007 -0.00034 0.00016 -0.00002 -0.00006 -0.00002 0.00004 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00007 -0.00002 -0.00008 0.00009 0.00024 0.00032 0.00014 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00009 0.00002 0.00004 0.00004 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00006 -0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00006 -0.00068 0.00001 -0.00073 -0.00006 -0.00079 -0.00010 -0.00014 -0.00005 -0.00010 -0.00003 -0.00008 -0.00011 -0.00009 -0.00011 0.00079 0.00081 0.00079 0.00036 0.00036 0.00028 0.00030 0.00031 0.00023 -0.00002 -0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00005 0.00009 -0.00008 -0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00006 0.00000 0.00008 0.00003 0.00002 -0.00004 0.00009 0.00003 0.00003 -0.00003 0.00050 0.00044 0.00046 0.00051 0.00044 0.00046 -0.00005 -0.00004 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00017 -0.00007 -0.00038 0.00022 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00007 -0.00006 -0.00011 0.00016 0.00021 0.00020 0.00010 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00008 0.00003 0.00009 0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00007 -0.00002 0.00005 0.00000 0.00001 -0.00051 -0.00005 -0.00058 -0.00013 -0.00066 0.00005 -0.00003 0.00012 0.00005 0.00017 0.00009 -0.00013 -0.00012 -0.00019 0.00050 0.00051 0.00044 0.00095 0.00097 0.00091 0.00033 0.00036 0.00029 -0.00040 -0.00068 0.00023 -0.00005 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00004 0.00014 0.00011 0.00016 -0.00012 -0.00015 -0.00003 -0.00007 0.00005 0.00007 -0.00003 -0.00002 0.00006 0.00001 0.00009 0.00005 0.00006 0.00001 0.00005 0.00000 0.00180 0.00179 0.00181 0.00208 0.00208 0.00209 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00006 0.00001 -0.00001 3.59703 3.50203 3.47941 3.07611 3.07331 3.55595 3.56542 2.39568 2.76482 1.95392 2.76110 2.62702 1.93261 2.94695 2.10428 2.65410 2.65202 2.67329 2.07072 2.67283 2.06873 2.87605 2.67530 2.06870 2.67380 2.06890 2.07006 2.08450 2.08444 2.08600 2.14647 1.84784 1.89629 1.84949 1.89124 1.80188 2.01625 1.88609 2.05659 2.11168 2.05921 2.10025 1.95442 1.97820 1.86587 1.90921 1.87862 1.87259 2.06373 2.03934 2.17971 1.88876 1.88550 1.89731 1.91220 1.93657 1.94195 2.03721 2.12357 2.12223 2.04501 2.10387 2.13416 2.12477 2.14055 2.01786 2.10290 2.08028 2.10000 2.09594 2.08716 2.10008 2.10560 2.08920 2.08839 1.90000 1.98147 1.90496 1.90066 1.87224 1.90145 0.00993 -2.33621 2.31502 -0.03113 -1.98160 1.95544 -0.67380 2.43858 -3.04464 0.06774 1.28243 -1.88838 2.30711 -1.80593 0.25362 -1.70989 0.46026 2.51980 -1.58545 2.48963 0.46040 1.39048 -0.81762 -2.84685 -0.03874 3.10078 -3.01080 0.12872 -1.11397 3.09417 0.96031 1.08053 -0.99452 -3.12839 3.11358 1.03853 -1.09533 3.11010 -0.05075 0.00028 3.12263 -3.10791 0.01573 0.00231 3.12594 -0.00221 3.13982 -3.12456 0.01746 -0.00299 3.13454 -3.12629 0.01124 -0.95457 -3.07468 1.08381 2.18911 0.06901 -2.05569 0.00151 -3.13623 -3.14052 0.00492 0.00119 3.13894 -3.13630 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.006216 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.936106e-08 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 1 2 3 4 4 4 4 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 19 19 19 12 12 12 5 6 8 11 15 10 21 10 15 22 12 20 13 14 16 23 17 24 19 18 25 18 26 27 28 29 30 1.9035 1.8532 1.8412 1.6279 1.6264 1.8819 1.8866 1.2678 1.4631 1.034 1.4611 1.3901 1.0227 1.5594 1.1136 1.4045 1.4034 1.4146 1.0958 1.4144 1.0947 1.5219 1.4157 1.0947 1.4149 1.0948 1.0954 1.1031 1.103 1.1039 -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 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 A50 A51 5 5 5 6 6 8 4 4 10 10 10 15 8 8 8 9 9 12 4 4 13 1 1 1 2 2 3 11 11 16 11 11 17 7 7 9 13 13 18 14 14 18 16 16 17 15 15 15 28 28 29 4 4 4 4 4 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 8 11 8 11 11 10 21 21 15 22 22 9 12 20 12 20 20 13 14 14 2 3 10 3 10 10 16 23 23 17 24 24 9 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 122.9854 105.8724 108.6455 105.9714 108.366 103.231 115.5109 108.0536 117.8286 120.9929 117.9859 120.3359 111.9798 113.3446 106.9109 109.388 107.6318 107.2916 118.2419 116.8486 124.8862 108.2182 108.0319 108.7048 109.5623 110.9577 111.2657 116.7243 121.6742 121.592 117.1719 120.5427 122.277 121.741 122.646 115.6129 120.4878 119.1914 120.3207 120.0881 119.5856 120.3259 120.6413 119.702 119.6564 108.8623 113.5269 109.1503 108.901 107.2687 108.9451 -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 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 5 5 6 6 11 11 5 5 6 6 8 8 4 4 4 21 21 21 15 15 15 22 22 22 10 10 22 22 8 8 8 9 9 9 20 20 20 4 4 14 14 4 4 13 13 11 11 23 23 11 11 24 24 7 7 7 9 9 9 13 13 25 25 14 14 26 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 10 21 10 21 10 21 13 14 13 14 13 14 9 12 20 9 12 20 8 12 20 8 12 20 7 19 7 19 1 2 3 1 2 3 1 2 3 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 0.5684 -133.8259 132.6439 -1.7505 -113.5298 112.0759 -38.6083 139.722 -174.4522 3.8782 73.4685 -108.2011 132.1949 -103.4654 14.5419 -97.9983 26.3414 144.3487 -90.8942 142.5897 26.3271 79.6495 -46.8666 -163.1292 -2.1966 177.7007 -172.5192 7.3781 -63.8268 177.283 55.0193 61.9086 -56.9816 -179.2454 178.3871 59.4969 -62.7669 178.202 -2.8991 0.0181 178.917 -178.0729 0.8974 0.1339 179.1042 -0.1296 179.8976 -179.0296 0.9976 -0.1748 179.5952 -179.1259 0.6441 -54.7959 -176.2687 61.9938 125.3077 3.835 -117.9026 0.0879 -179.6927 -179.9397 0.2798 0.0707 179.8514 -179.6975 -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 0 334.5425999999999 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846848 0.000000 2.845820 2.846140 0.000000 4.789239 5.356911 3.990756 0.000000 5.233561 5.091737 3.700194 1.442803 0.000000 5.178114 6.301876 4.461581 1.445789 2.527890 0.000000 5.193662 4.084191 5.190478 4.154640 4.014055 5.547088 0.000000 3.126359 4.034371 3.102811 1.734348 2.534295 2.507253 3.670303 0.000000 3.078251 3.003101 4.021316 3.784314 4.146150 4.855919 2.277921 2.426654 0.000000 2.754859 2.725108 2.728859 2.792828 2.963485 3.847761 2.788221 1.454217 1.483041 0.000000 5.787834 6.242186 5.485522 1.721017 2.597506 2.591638 3.825130 2.727070 3.968590 3.567860 0.000000 1.768778 1.756092 1.745082 3.924468 3.941842 4.677873 4.021513 2.489790 2.453129 1.567110 5.016836 0.000000 6.282739 6.175000 5.945145 2.710601 3.008757 3.874464 2.958482 3.431244 3.870430 3.747333 1.398422 5.294568 0.000000 6.531405 7.397498 6.540827 2.702298 3.812843 2.907529 4.987753 3.621067 4.921213 4.679213 1.401003 6.062103 2.425922 0.000000 4.447551 3.732618 5.089102 4.357044 4.531117 5.613217 1.218572 3.434007 1.407571 2.513969 4.090663 3.626427 3.510394 5.085735 0.000000 7.385602 7.280355 7.298979 4.008790 4.377155 5.004780 3.616096 4.664502 4.756156 4.948180 2.421245 6.514336 1.399400 2.798308 4.121068 0.000000 7.596698 8.341009 7.789668 4.001503 4.962568 4.297994 5.403879 4.804361 5.643843 5.685285 2.422442 7.150503 2.801266 1.395922 5.525049 2.426028 0.000000 7.977420 8.287559 8.118016 4.514560 5.188074 5.173099 4.824284 5.233567 5.570876 5.796266 2.793695 7.345182 2.421772 2.420163 5.105093 1.397444 1.401089 0.000000 5.204588 4.634503 6.366696 5.667252 5.981855 6.833096 2.410749 4.667409 2.452742 3.843962 5.162465 4.755634 4.520979 5.919416 1.498396 4.746830 6.094398 5.555713 0.000000 3.747057 2.904296 2.928747 2.804673 2.441206 4.077987 2.348100 2.140618 2.146591 1.143503 3.528464 2.206636 3.424238 4.831767 2.593479 4.676832 5.786071 5.719848 4.072580 0.000000 2.707899 4.357869 3.309334 2.419861 3.410602 2.660223 4.487500 1.024396 2.838789 2.124924 3.359763 2.695446 4.233691 3.935975 4.031786 5.359928 5.126476 5.734913 5.072797 3.041354 0.000000 2.703552 3.318188 4.378423 4.341008 4.915206 5.201205 3.187621 2.798033 1.017553 2.155740 4.518558 2.719802 4.585812 5.258782 2.118914 5.367283 5.952086 5.998993 2.616180 3.055801 2.846100 0.000000 6.057332 5.488843 5.458459 2.881662 2.700601 4.247367 2.235398 3.419169 3.559104 3.347414 2.177874 4.829824 1.100907 3.428877 3.074843 2.163617 3.902124 3.415353 4.258443 2.741300 4.360590 4.437743 0.000000 6.509118 7.729543 6.555608 2.852097 4.120131 2.492684 5.815091 3.745932 5.402785 5.019960 2.168902 6.233373 3.419457 1.096439 5.803876 3.894697 2.162707 3.414395 6.656523 5.312446 3.824603 5.618740 4.335649 0.000000 7.961253 7.518043 7.844831 4.867814 5.015578 5.976880 3.562904 5.416330 5.120186 5.449626 3.406901 6.989012 2.157385 3.888306 4.212500 1.090009 3.416151 2.164013 4.679139 5.049506 6.172547 5.786224 2.478034 4.984685 0.000000 8.312435 9.277895 8.648504 4.860484 5.908994 4.905401 6.434857 5.633986 6.533702 6.610350 3.410108 8.024191 3.890127 2.158285 6.470895 3.412341 1.088873 2.162932 6.922083 6.796449 5.813976 6.731462 4.990978 2.488582 4.315785 0.000000 8.925595 9.195074 9.172498 5.605455 6.247329 6.230707 5.558962 6.279129 6.423362 6.782045 3.884621 8.333398 3.410595 3.407785 5.827684 2.160269 2.161752 1.090928 6.064210 6.699235 6.750616 6.806388 4.313956 4.313519 2.494371 2.489383 0.000000 6.240022 5.355755 7.164104 6.275134 6.456922 7.521123 2.571130 5.490649 3.384342 4.650748 5.593123 5.629478 4.708824 6.359288 2.143309 4.705002 6.357574 5.589398 1.103727 4.655624 6.002293 3.689924 4.386045 7.209394 4.386686 7.196239 5.957223 0.000000 5.013541 4.330432 6.426683 6.361336 6.637962 7.483240 3.153422 5.148957 2.755247 4.168718 6.064351 4.736198 5.514248 6.842568 2.170750 5.829784 7.099771 6.630704 1.099780 4.494356 5.446600 2.690471 5.177781 7.499326 5.763499 7.904000 7.144326 1.768430 0.000000 5.384475 5.360948 6.825335 5.724894 6.282900 6.749248 3.122630 4.742602 2.805934 4.218902 5.046123 5.206876 4.551365 5.557445 2.170937 4.614996 5.610831 5.164408 1.098329 4.625314 4.999243 2.697033 4.554263 6.246503 4.669954 6.320681 5.603993 1.770193 1.776396 0.000000 0.4214426 0.1964770 0.1583155 -18.75911 -18.75543 -14.03910 -14.02747 -10.07855 -10.02269 -10.02194 -9.95011 -9.93666 -9.93148 -9.93100 -9.92982 -9.92726 -9.91515 -9.22414 -9.21222 -9.20975 -7.94482 -7.04982 -7.03849 -7.03613 -7.03589 -7.03547 -7.02360 -7.02331 -7.02103 -7.02073 -5.96485 -5.96186 -5.96009 -1.10508 -0.99471 -0.98347 -0.92866 -0.87543 -0.83554 -0.81860 -0.79696 -0.78816 -0.74511 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74385 1.22400 0.97457 1.01090 1.08802 0.90190 1.80158 1.80332 1.78345 0.22694 0.22674 0.22879 0.91390 0.93685 0.67894 0.91086 0.91134 0.46639 0.74385 1.22399 0.97463 1.01076 1.09214 0.89317 1.79552 1.79337 1.79932 0.22749 0.22772 0.22716 0.83684 0.80842 0.88516 0.75991 0.67394 0.81198 0.74386 1.22398 0.97480 1.01039 1.09497 0.89466 1.80264 1.78586 1.79963 0.22660 0.22841 0.22698 0.93062 0.71226 0.89082 0.89501 0.50967 0.80769 0.74090 1.22758 0.97488 1.00629 1.15437 0.38933 1.79922 1.80010 1.80001 0.20840 0.20799 0.20750 0.74385 0.75024 0.75117 0.42517 0.39820 0.25315 1.13253 0.85903 0.95878 1.02288 1.20792 1.22215 0.98401 0.41962 0.45120 0.27003 1.13252 0.85904 0.95761 1.02070 1.23969 1.03707 1.13867 0.45428 0.31524 0.40654 1.13241 0.85927 0.96720 0.84903 1.05924 1.29395 1.06723 0.36715 0.43500 0.22657 1.15919 0.83117 0.80250 0.78176 1.02104 1.10335 0.98201 0.32759 0.35571 0.28137 1.15919 0.83112 0.82400 0.70510 1.15213 0.96200 0.99272 0.42702 0.10828 0.15279 1.17444 0.81419 0.72731 0.53705 0.80623 0.77028 0.96211 -0.07471 -0.01440 0.28030 1.17421 0.81388 0.75054 0.51533 0.86867 0.89672 0.91800 -0.00795 0.05556 0.09922 1.17456 0.81364 0.70874 0.99184 0.90970 0.82240 0.79161 0.23120 0.23720 0.21419 1.17438 0.81398 0.75867 0.53315 0.91449 0.85042 0.85249 0.11672 -0.00482 0.17731 1.17437 0.81403 0.75458 0.54216 0.87437 0.90223 0.84426 0.00486 0.18507 0.16512 1.17453 0.81417 0.79981 0.20124 0.75442 0.89259 0.85115 0.11826 0.03002 0.05579 1.17438 0.81412 0.75746 0.51926 0.87901 0.89020 0.85321 0.00589 0.18836 0.15234 1.17438 0.81414 0.75675 0.51461 0.89663 0.86893 0.85731 0.11961 0.03675 0.16672 1.17442 0.81412 0.76025 0.52384 0.90097 0.87478 0.83445 0.14481 0.11099 0.08758 1.17414 0.81430 0.72498 0.71708 0.93828 0.88737 0.93428 0.22060 0.16534 0.22833 0.48050 0.16188 0.47938 0.17455 0.49420 0.20188 0.50142 0.18835 0.50843 0.20862 0.51571 0.23055 0.51700 0.23856 0.51705 0.24135 0.50348 0.23471 0.50609 0.24609 0.50670 0.24912 -2.2067 -5.3841 -4.6105 7.4239 -128.5730 -144.5868 -139.6039 1.9048 0.1294 1.2948 9.0149 -6.9989 -2.0160 1.9048 0.1294 1.2948 -276.1786 -157.7437 7.5341 -54.2652 -46.1539 -4.8361 -63.1331 -29.9990 -2.7465 12.0131 -5667.4477 -2423.1386 -810.1539 -29.3463 245.7111 -52.0431 68.3208 112.6390 2.5398 -1320.4413 -1082.7363 -549.9400 -24.9477 27.2672 -31.6536 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 0 334.5425999999999 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043554 0.000000 3.030348 3.018161 0.000000 4.875767 5.292430 3.625815 0.000000 5.356640 4.816623 3.484629 1.627899 0.000000 5.219751 6.186207 3.830667 1.626362 2.859702 0.000000 5.354486 4.465798 5.371917 4.062551 3.755832 5.644898 0.000000 3.237138 4.158738 3.159906 1.881928 2.804900 2.805539 3.467723 0.000000 3.139834 3.102371 4.114525 3.970724 4.143989 5.189164 2.322502 2.423960 0.000000 2.821171 2.816654 2.811528 2.837943 2.967471 3.967942 2.815211 1.463074 1.461098 0.000000 6.185316 6.663091 5.452955 1.886622 2.858884 2.852713 4.041196 2.954023 4.594878 3.964714 0.000000 1.903482 1.853189 1.841204 3.798455 3.787491 4.505630 4.165809 2.525999 2.465654 1.559449 5.280103 0.000000 6.667108 6.707468 6.087645 2.835424 3.219102 4.135347 3.227670 3.533995 4.435754 4.139644 1.404491 5.621143 0.000000 6.980720 7.856957 6.348262 2.814319 4.017574 3.048305 5.359749 3.881530 5.736709 5.114463 1.403388 6.325865 2.489329 0.000000 4.525374 3.986436 5.214929 4.425787 4.403016 5.866003 1.267761 3.276325 1.390144 2.481753 4.584546 3.691839 4.004625 5.802340 0.000000 7.882024 8.009485 7.487565 4.142663 4.579233 5.248415 4.138840 4.796552 5.528585 5.442410 2.400161 6.959084 1.414642 2.845536 4.902404 0.000000 8.148815 8.984907 7.700251 4.131368 5.166763 4.455838 5.937337 5.058532 6.609290 6.210329 2.404770 7.535501 2.854563 1.414397 6.441470 2.459274 0.000000 8.544432 9.048096 8.190110 4.650771 5.390575 5.375824 5.426204 5.431106 6.516774 6.343677 2.764722 7.804589 2.457157 2.451344 6.054490 1.415708 1.414915 0.000000 5.293567 4.898676 6.532155 5.839679 5.912879 7.225269 2.450537 4.561554 2.465347 3.837908 5.772584 4.851207 5.068452 6.871068 1.521925 5.672766 7.313861 6.780236 0.000000 3.803664 2.962556 2.991560 2.695127 2.238995 4.052380 2.407027 2.080493 2.088178 1.113567 3.797963 2.168925 3.789396 5.093441 2.569181 5.140725 6.156342 6.172075 4.063848 0.000000 2.826869 4.472604 3.097937 2.411815 3.543991 2.712976 4.440601 1.033981 3.038063 2.149913 3.554615 2.666871 4.356006 4.187464 4.085200 5.540261 5.413946 5.984436 5.231173 2.950585 0.000000 2.693955 3.296160 4.447382 4.662308 5.021229 5.687686 3.232964 2.899849 1.022685 2.140806 5.294146 2.684775 5.233785 6.303897 2.101065 6.249217 7.162401 7.134969 2.614757 2.994462 3.211123 0.000000 6.326634 5.946779 5.710058 2.964458 2.889080 4.495917 2.272006 3.407584 3.823005 3.614003 2.188509 5.100577 1.095782 3.476225 3.238036 2.196835 3.950116 3.458931 4.385454 3.085862 4.371506 4.724896 0.000000 6.894498 8.035792 6.171114 2.907689 4.273272 2.526837 6.101584 4.012022 6.151053 5.367909 2.174714 6.377737 3.467363 1.094726 6.436073 3.939671 2.202873 3.457829 7.555375 5.450380 4.071149 6.636537 4.360283 0.000000 8.463298 8.333591 8.153971 5.005231 5.212829 6.237103 4.124059 5.513363 5.831308 5.941084 3.397343 7.484594 2.170303 3.940239 4.966450 1.094709 3.450942 2.183439 5.543592 5.564350 6.331735 6.567165 2.522760 5.034360 0.000000 8.901803 9.941166 8.497777 4.988428 6.107378 5.027449 7.008413 5.915044 7.567517 7.152837 3.403044 8.416432 3.949357 2.174443 7.457555 3.451195 1.094815 2.182867 8.277676 7.161645 6.137078 8.053637 5.044930 2.539690 4.355505 0.000000 9.541008 10.047391 9.279332 5.746088 6.445950 6.430917 6.234445 6.478194 7.427875 7.361818 3.860145 8.845289 3.445773 3.441149 6.862372 2.177385 2.176180 1.095429 7.431660 7.190368 7.017367 8.014046 4.362292 4.365133 2.511146 2.509731 0.000000 6.026716 5.107696 7.070512 6.545948 6.375751 8.010701 2.740521 5.398919 3.212692 4.501255 6.497306 5.412017 5.653010 7.670956 2.149080 6.214448 8.076508 7.424551 1.103081 4.527638 6.134010 3.447953 4.840281 8.405926 5.931103 9.074541 8.029958 0.000000 4.860591 4.808119 6.578840 6.299412 6.503511 7.545431 3.364361 4.774982 2.575698 4.036765 6.393977 4.790634 5.867551 7.417491 2.207530 6.516387 7.928531 7.521163 1.103039 4.502603 5.261337 2.281759 5.260702 7.996038 6.478179 8.840104 8.187599 1.794929 0.000000 5.997319 5.896762 7.238565 6.024695 6.256598 7.394746 2.788508 4.878605 3.171328 4.450089 5.613038 5.634747 4.810096 6.585616 2.153368 5.158588 6.830162 6.186818 1.103859 4.670807 5.543148 3.319845 4.284136 7.348095 4.948607 7.747685 6.723652 1.777137 1.796056 0.000000 0.4018239 0.1781837 0.1443124 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= 235 235 235 235 236 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 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= 11628 NPrTT= 56373 LenC2= 9777 LenP2D= 29323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2498.95826116058 -2498.14587534069 0.812385819884 -2499.11575618014 -0.969880839444 -2499.28728911316 -0.171532933021 -2499.53949929645 -0.252210183294 -2499.58110400047 -0.041604704020 -2499.58754514108 -0.006441140613 -2499.58935787245 -0.001812731361 -2499.58961440373 -0.000256531287 -2499.58962540695 -0.000011003219 -2499.58962838531 -0.000002978359 -2499.58982740875 -0.000199023440 -2499.58982736471 0.000000044040 -2499.58982775409 -0.000000389382 -2499.58982842197 -0.000000667875 -2499.58982849181 -0.000000069839 -2499.58982849261 -0.000000000804 -2499.58982849279 -0.000000000176 -2499.58982849285 -0.000000000060 -2499.58982849286 -0.000000000011 -2499.58982849 20 2.493569831547e+03 -1.026393639598e+04 3.093933504449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.68170108e-01 -2.11826307e+00 -1.81390369e+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 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004946953 0.001200070 -0.055115274 0.026558518 -0.038500400 0.024335890 0.004612154 0.047791674 0.023103848 0.005125349 -0.097227198 -0.065266370 0.058048569 0.003590675 0.179479233 -0.033873056 0.154364065 -0.095044752 -0.022654452 0.005376429 0.065317157 0.035489739 -0.022202817 -0.009297802 -0.004461633 -0.001862342 0.013608791 -0.007428128 -0.008280311 -0.003931349 -0.054268257 -0.037346614 -0.004112032 -0.031161201 -0.005659056 0.013961837 0.014116330 -0.003374201 0.015586276 0.003289286 0.015156991 -0.011992633 0.027479881 0.007887934 -0.055594593 0.000975340 -0.005536270 0.005469158 -0.005893840 -0.000294070 -0.003630914 -0.009963382 -0.006272820 -0.002533549 -0.003216869 -0.018399693 -0.002009916 0.001615126 0.000314863 -0.022234891 -0.006482284 0.003823927 0.001200160 0.001920063 -0.001156732 -0.003556752 -0.003217323 0.001499862 -0.002846187 0.001150474 0.000238282 0.001237633 0.000510299 -0.002022529 0.001948069 -0.002500921 0.001465755 -0.002657327 -0.002686958 -0.001875005 -0.000179000 -0.000038891 0.003205528 0.000819449 0.003961131 0.001561884 -0.001731789 -0.001952018 0.002532118 -0.004332370 0.179479233 0.035058922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2499.68186637055 -2499.68187128531 -0.000004914757 -2499.68187117013 0.000000115174 -2499.68187130404 -0.000000133907 -2499.68187131174 -0.000000007697 -2499.68187131596 -0.000000004225 -2499.68187131652 -0.000000000557 -2499.68187131655 -0.000000000037 -2499.68187131658 -0.000000000024 -2499.68187132 9 2.491390875676e+03 -1.010521881483e+04 3.016360329572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V -100.740113 -100.737389 -100.736335 -88.313363 -18.778597 -18.777919 -18.754651 -14.053583 -14.047215 -10.095976 -10.026331 -10.024590 -9.969193 -9.941116 -9.935949 -9.935920 -9.934965 -9.933673 -9.919775 -9.218769 -9.216076 -9.215016 -7.904217 -7.044736 -7.042887 -7.041717 -7.030822 -7.030717 -7.027625 -7.027454 -7.026746 -7.026418 -5.924057 -5.922676 -5.921175 -0.989295 -0.970888 -0.907576 -0.894771 -0.856403 -0.831447 -0.811190 -0.778718 -0.777437 -0.725394 -0.706460 -0.706124 -0.667596 -0.635665 -0.578469 -0.576614 -0.568931 -0.556885 -0.506362 -0.500363 -0.482145 -0.481133 -0.448851 -0.444938 -0.436741 -0.434154 -0.426816 -0.417544 -0.414657 -0.404964 -0.400892 -0.387159 -0.377518 -0.362898 -0.355098 -0.346119 -0.338115 -0.330812 -0.321316 -0.319845 -0.308918 -0.298606 -0.294579 -0.281466 -0.279599 -0.266882 -0.258303 -0.257763 -0.254572 -0.252199 -0.248852 -0.232644 -0.224938 -0.109262 -0.101636 -0.084919 -0.065065 -0.062764 -0.057430 -0.040053 -0.031956 -0.007135 0.003404 0.044572 0.065993 0.075771 0.092626 0.101099 0.112447 0.114257 0.121724 0.127188 0.137172 0.137676 0.143279 0.155894 0.159735 0.168341 0.180625 0.197991 0.207151 0.224296 0.231843 0.241063 0.250894 0.256225 0.264321 0.276240 0.294650 0.298799 0.303439 0.310887 0.321588 0.324116 0.332188 0.338696 0.349195 0.353563 0.358881 0.363760 0.370969 0.377650 0.383976 0.385863 0.397348 0.414930 0.418729 0.428291 0.443130 0.453129 0.461807 0.479000 0.503077 0.509485 0.523368 0.536595 0.549615 0.555636 0.567227 0.575613 0.586043 0.596552 0.601766 0.613197 0.616192 0.629117 0.632476 0.649044 0.665083 0.674632 0.688149 0.693658 0.708064 0.714115 0.726289 0.739108 0.756620 0.774956 0.784169 0.786660 0.801663 0.813298 0.823476 0.835158 0.855448 0.858636 0.870673 0.885369 0.900015 0.928609 0.931678 0.938376 0.956593 0.976828 0.988027 1.012151 1.040251 1.043092 1.057711 1.066845 1.098206 1.103738 1.129167 1.171161 1.182012 1.244957 1.271610 1.280612 1.350856 1.437431 1.446265 1.490033 1.588424 1.687214 5.048717 5.086974 5.160086 5.840461 5.844035 5.857198 5.871808 5.883043 5.888076 5.890095 5.898551 5.901998 7.377976 8.563478 8.698747 8.735252 22.255744 22.367050 22.411601 22.507489 22.529059 22.541893 22.591842 22.609990 22.649822 22.750847 31.435244 31.468536 41.421348 41.441731 41.537945 191.618506 217.438387 217.578980 217.622429 137.016929 137.016851 137.016906 121.098239 29.118567 29.118591 29.117443 22.044722 22.047071 15.961451 15.958831 15.959807 15.953443 15.954726 15.953619 15.956771 15.956203 15.955942 15.955109 21.398360 21.398327 21.398311 18.407568 20.479450 20.478174 20.478306 20.497490 20.497735 20.498257 20.498431 20.498046 20.498411 17.469298 17.476249 17.477065 2.535091 2.416228 2.031347 2.834730 2.372367 2.135678 1.541498 3.149899 3.145351 1.900435 1.649864 1.651386 1.907534 2.367848 1.811090 1.621866 1.800216 1.792638 1.347222 1.521727 1.707527 1.704102 1.787162 1.804386 1.671117 1.907230 1.978332 1.304760 1.204915 1.546794 2.108817 1.639408 1.316664 1.902037 1.146945 1.500276 1.498514 1.442033 2.319518 2.274667 2.317013 2.363687 2.485986 2.596104 2.230758 1.441893 2.083981 1.862584 2.010192 1.752447 2.168130 2.124395 2.348351 2.999690 3.107815 2.149434 1.422164 2.631030 2.529901 2.412028 2.539059 2.839338 2.791232 1.330810 1.450955 1.795082 1.328963 1.378275 1.823310 1.260392 1.407960 1.494067 1.715632 1.161370 1.389943 1.148375 1.497760 1.858557 1.923797 1.038112 1.506585 1.665081 1.317658 1.387126 1.192621 1.320851 1.600467 1.560694 1.834304 1.763991 1.899039 1.633124 1.829401 1.833305 1.886830 1.970210 1.700946 1.932148 1.720064 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561.661578 561.816046 561.861990 2.491390875676D+03 PT8026S 2017-11-17T01:40:47.000+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 Cl Cl S O O O N N C C C C C C C C C C H H H H H H H H H H H 0.167673 0.214624 0.241157 1.161652 -0.528150 -0.561363 -0.257044 -0.645685 -0.314356 0.017184 -0.084174 -0.895075 -0.186783 -0.261057 0.308017 -0.234246 -0.205825 -0.226202 -0.804720 0.357623 0.346072 0.303917 0.310234 0.282948 0.253737 0.244434 0.241598 0.261815 0.247814 0.244181 0.00000 -18.77792 -18.75465 -14.05358 -14.04722 -10.09598 -10.02633 -10.02459 -9.96919 -9.94112 -9.93595 -9.93592 -9.93497 -9.93367 -9.91978 -9.21877 -9.21608 -9.21502 -7.90422 -7.04474 -7.04289 -7.04172 -7.03082 -7.03072 -7.02763 -7.02745 -7.02675 -7.02642 -5.92406 -5.92268 -5.92117 -0.98930 -0.97089 -0.90758 -0.89477 -0.85640 -0.83145 -0.81119 -0.77872 -0.77744 -0.72539 -0.70646 -0.70612 -0.66760 -0.63566 -0.57847 -0.57661 -0.56893 -0.55689 -0.50636 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74387 1.22397 0.97491 1.01114 1.09097 0.91474 1.80130 1.80269 1.78257 0.22739 0.22723 0.22952 0.90520 0.92339 0.65934 0.93032 0.94187 0.54344 0.74388 1.22396 0.97498 1.01097 1.09685 0.90420 1.79251 1.79778 1.79619 0.22811 0.22759 0.22779 0.79341 0.86154 0.84062 0.73710 0.81668 0.78722 0.74389 1.22394 0.97521 1.01050 1.10073 0.90481 1.80339 1.78178 1.80114 0.22677 0.22916 0.22708 0.93689 0.65465 0.90719 0.92572 0.50351 0.87146 0.74106 1.22733 0.97829 1.00457 1.14749 0.59569 1.79759 1.79642 1.79612 0.20966 0.20886 0.20868 0.70094 0.69514 0.69381 0.51206 0.40684 0.33685 1.13288 0.85887 0.98153 1.02112 1.19677 1.20743 0.85321 0.46885 0.48860 0.29670 1.13287 0.85887 0.98145 1.01331 1.23862 0.90315 1.11830 0.50228 0.32435 0.45751 1.13250 0.85922 0.96929 0.87137 1.04667 1.29840 1.03799 0.34182 0.44869 0.27987 1.15961 0.83069 0.84321 0.83453 0.99214 1.04499 0.93007 0.30737 0.33851 0.22271 1.15919 0.83109 0.82980 0.68850 1.12265 0.94495 1.04187 0.36919 0.09251 0.22683 1.17436 0.81418 0.73287 0.52841 0.80489 0.78304 0.98552 -0.07941 -0.00331 0.26187 1.17448 0.81388 0.75602 0.55891 0.78662 0.89259 0.88487 -0.03990 0.00364 0.15460 1.17495 0.81356 0.71853 1.00890 0.84948 0.78173 0.72375 0.18021 0.21655 0.21603 1.17440 0.81401 0.76022 0.55340 0.93888 0.86373 0.80750 0.10452 0.02087 0.18444 1.17439 0.81408 0.75611 0.55145 0.88856 0.91797 0.80735 -0.01813 0.20627 0.18442 1.17460 0.81419 0.79968 0.21982 0.76345 0.89675 0.80591 0.10418 0.04045 0.07266 1.17443 0.81415 0.75877 0.52609 0.89009 0.90048 0.81016 -0.02306 0.18563 0.18545 1.17442 0.81416 0.75790 0.52321 0.90736 0.87914 0.81499 0.09096 0.04396 0.19763 1.17444 0.81416 0.75987 0.52703 0.92489 0.87609 0.79436 0.13411 0.06459 0.14732 1.17418 0.81433 0.72676 0.71580 0.93824 0.87546 0.92797 0.22542 0.15820 0.21419 0.48867 0.14038 0.48208 0.19244 0.48896 0.19672 0.49958 0.17618 0.50577 0.20034 0.51355 0.23899 0.51387 0.24307 0.51440 0.24764 0.50271 0.23503 0.51003 0.27076 0.50300 0.24119 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 Cl Cl S O O O N N C C C C C C C C C C H H H H H H H H H H H 0.066147 0.138645 0.172176 0.942617 -0.505968 -0.530708 -0.285809 -0.503818 -0.306593 -0.002433 0.014279 -0.683703 -0.221979 -0.282464 0.308313 -0.222193 -0.203736 -0.216876 -0.770547 0.370949 0.325482 0.314325 0.324245 0.293896 0.247467 0.243066 0.237955 0.262256 0.219207 0.255804 0.00000 -8.24555264e-01 -1.92386826e+00 -1.64191354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0958 -4.8900 -4.1733 6.7617 -122.1483 -139.9639 -143.6352 -3.9081 -0.0770 0.7129 13.1009 -4.7147 -8.3861 -3.9081 -0.0770 0.7129 -303.7953 -168.9297 23.1404 -50.1758 -49.4488 1.2231 -54.6723 -33.6982 0.8464 17.6167 -6123.9064 -2502.9709 -839.6216 -18.7502 302.3974 -25.5749 97.3020 152.6601 42.2070 -1429.0945 -1219.8385 -569.3129 -30.9856 54.1321 -21.0193 0 -2499.6818713 6.512E-9 1.807E-5 9.7401643,-3.5052926,-6.2348717,-2.9055907,-0.0572773,0.530037 C01 [X(C10H11Cl3N2O3S1)] -0.8245553 -1.9238683 -1.6419135 @ 0.000004990 0.000002364 0.000008850 0.000002345 -0.000001361 0.000006023 0.000004492 0.000014433 0.000008142 0.000083691 0.000003273 0.000070001 -0.000029909 0.000015088 -0.000083679 0.000002471 -0.000020154 0.000009128 0.000006109 -0.000006161 -0.000014610 -0.000030595 0.000022289 0.000013635 0.000003053 0.000005586 0.000007210 0.000020783 -0.000013386 0.000020968 -0.000050565 -0.000026844 -0.000006914 -0.000007949 -0.000020173 -0.000014975 -0.000000230 -0.000002875 0.000002600 0.000006575 0.000009848 -0.000003828 -0.000018119 0.000005361 0.000013757 -0.000003044 0.000004270 -0.000001143 0.000001119 -0.000002160 -0.000003088 0.000001336 0.000002499 -0.000004321 0.000008320 -0.000007101 -0.000001836 -0.000000817 0.000004587 -0.000008621 0.000004507 0.000002268 -0.000004177 0.000001119 -0.000000011 -0.000000619 0.000000732 0.000003612 -0.000004831 0.000002927 0.000000988 -0.000001867 -0.000001645 0.000001422 -0.000003288 0.000001227 0.000002378 -0.000004243 -0.000000228 0.000003341 -0.000004391 -0.000004751 -0.000001509 -0.000002317 -0.000002328 -0.000005631 0.000005185 -0.000005616 0.000003761 0.000003249 334.5425999999999 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213486 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H11Cl3N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.5425999999999 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8124.inp" -scrdir="/scratch/" chk=000213486-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 000213486 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 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| 0.000144 0.000049 0.054465 0.023092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249193e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.7857451775 244 548 244 88 88 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 0 334.5425999999999 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043554 0.000000 3.030347 3.018160 0.000000 4.875767 5.292430 3.625816 0.000000 5.356639 4.816623 3.484629 1.627900 0.000000 5.219750 6.186206 3.830667 1.626361 2.859702 0.000000 5.354486 4.465798 5.371917 4.062551 3.755831 5.644899 0.000000 3.237138 4.158738 3.159907 1.881928 2.804900 2.805540 3.467723 0.000000 3.139834 3.102372 4.114525 3.970724 4.143988 5.189164 2.322502 2.423959 0.000000 2.821171 2.816654 2.811528 2.837943 2.967470 3.967942 2.815211 1.463073 1.461098 0.000000 6.185315 6.663090 5.452955 1.886622 2.858884 2.852713 4.041196 2.954022 4.594877 3.964713 0.000000 1.903482 1.853189 1.841203 3.798455 3.787491 4.505630 4.165810 2.525999 2.465654 1.559449 5.280103 0.000000 6.667108 6.707468 6.087645 2.835424 3.219102 4.135347 3.227671 3.533995 4.435754 4.139644 1.404491 5.621143 0.000000 6.980720 7.856957 6.348263 2.814319 4.017574 3.048306 5.359749 3.881530 5.736709 5.114463 1.403388 6.325865 2.489329 0.000000 4.525373 3.986436 5.214929 4.425788 4.403017 5.866004 1.267762 3.276325 1.390143 2.481753 4.584546 3.691839 4.004627 5.802341 0.000000 7.882024 8.009485 7.487565 4.142663 4.579233 5.248415 4.138839 4.796551 5.528585 5.442409 2.400161 6.959084 1.414641 2.845535 4.902405 0.000000 8.148815 8.984907 7.700252 4.131368 5.166764 4.455839 5.937337 5.058532 6.609290 6.210329 2.404770 7.535502 2.854563 1.414397 6.441471 2.459274 0.000000 8.544432 9.048096 8.190110 4.650771 5.390575 5.375824 5.426205 5.431105 6.516774 6.343677 2.764723 7.804589 2.457157 2.451344 6.054490 1.415708 1.414916 0.000000 5.293566 4.898676 6.532155 5.839679 5.912878 7.225269 2.450537 4.561553 2.465347 3.837908 5.772584 4.851207 5.068452 6.871067 1.521924 5.672766 7.313861 6.780236 0.000000 3.803663 2.962556 2.991560 2.695128 2.238995 4.052380 2.407027 2.080492 2.088178 1.113566 3.797963 2.168925 3.789397 5.093441 2.569181 5.140725 6.156342 6.172075 4.063847 0.000000 2.826869 4.472604 3.097937 2.411815 3.543991 2.712977 4.440602 1.033981 3.038063 2.149913 3.554615 2.666870 4.356006 4.187465 4.085200 5.540261 5.413947 5.984436 5.231173 2.950584 0.000000 2.693955 3.296161 4.447383 4.662308 5.021229 5.687687 3.232964 2.899850 1.022686 2.140807 5.294146 2.684776 5.233785 6.303898 2.101065 6.249217 7.162401 7.134970 2.614757 2.994462 3.211124 0.000000 6.326634 5.946779 5.710058 2.964458 2.889080 4.495918 2.272006 3.407583 3.823004 3.614002 2.188510 5.100577 1.095782 3.476225 3.238037 2.196835 3.950117 3.458932 4.385453 3.085862 4.371506 4.724896 0.000000 6.894498 8.035791 6.171114 2.907688 4.273272 2.526838 6.101585 4.012022 6.151053 5.367908 2.174713 6.377737 3.467363 1.094726 6.436074 3.939671 2.202873 3.457829 7.555375 5.450379 4.071149 6.636537 4.360283 0.000000 8.463298 8.333591 8.153971 5.005231 5.212829 6.237104 4.124060 5.513363 5.831308 5.941084 3.397344 7.484594 2.170303 3.940239 4.966451 1.094709 3.450942 2.183439 5.543592 5.564351 6.331736 6.567165 2.522760 5.034360 0.000000 8.901802 9.941166 8.497777 4.988427 6.107378 5.027449 7.008413 5.915044 7.567516 7.152837 3.403044 8.416432 3.949357 2.174442 7.457555 3.451195 1.094814 2.182867 8.277676 7.161645 6.137079 8.053636 5.044930 2.539690 4.355505 0.000000 9.541008 10.047391 9.279333 5.746088 6.445950 6.430918 6.234445 6.478194 7.427875 7.361818 3.860146 8.845290 3.445774 3.441149 6.862373 2.177386 2.176180 1.095429 7.431660 7.190369 7.017368 8.014046 4.362292 4.365134 2.511146 2.509731 0.000000 6.026716 5.107697 7.070512 6.545949 6.375751 8.010701 2.740521 5.398918 3.212691 4.501255 6.497306 5.412017 5.653010 7.670955 2.149079 6.214448 8.076508 7.424551 1.103081 4.527638 6.134009 3.447953 4.840281 8.405926 5.931103 9.074540 8.029958 0.000000 4.860591 4.808120 6.578840 6.299412 6.503511 7.545431 3.364361 4.774982 2.575699 4.036765 6.393977 4.790634 5.867552 7.417491 2.207529 6.516387 7.928531 7.521163 1.103039 4.502603 5.261337 2.281758 5.260702 7.996038 6.478179 8.840104 8.187599 1.794929 0.000000 5.997319 5.896762 7.238565 6.024696 6.256598 7.394747 2.788509 4.878605 3.171328 4.450089 5.613038 5.634748 4.810097 6.585616 2.153367 5.158588 6.830163 6.186819 1.103859 4.670807 5.543149 3.319844 4.284136 7.348095 4.948608 7.747685 6.723653 1.777136 1.796055 0.000000 C10H11Cl3N2O3S 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 0 334.5425999999999 AuxInfo=1/0/N:19,18,16,17,13,14,15,11,10,12,1,2,3,9,8,7,5,6,4/E:(3,4)(5,6)(11,12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.1,17.1,18.1/rA:30ClClClSO1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;s4;;s8s9;s4;s1s2s3s10;s11;s11;s7s9;s13;s14;s16s17;s15;s10;s8;s9;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4018239 0.1781837 0.1443124 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= 11628 NPrTT= 56373 LenC2= 9777 LenP2D= 29323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 234 234 234 234 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2498.98651838076 -2495.54751211121 3.439006269546 -2498.13771249767 -2.590200386458 -2499.50312192440 -1.365409426731 -2499.55541053700 -0.052288612602 -2499.62661504082 -0.071204503821 -2499.66162808308 -0.035013042257 -2499.67866645778 -0.017038374700 -2499.68030470811 -0.001638250335 -2499.68122982775 -0.000925119634 -2499.68144945293 -0.000219625182 -2499.68153707269 -0.000087619760 -2499.68155336249 -0.000016289798 -2499.68155620982 -0.000002847330 -2499.68192502630 -0.000368816485 -2499.68192559417 -0.000000567865 -2499.68192473412 0.000000860044 -2499.68192576126 -0.000001027141 -2499.68192580947 -0.000000048210 -2499.68192581374 -0.000000004266 -2499.68192581524 -0.000000001504 -2499.68192581520 0.000000000046 -2499.68192581522 -0.000000000025 -2499.68192582 23 2.491390715856e+03 -1.010521872458e+04 3.016360337730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083134. 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= 29890 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= 1.48D-14 1.08D-09 XBig12= 3.94D+02 5.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.48D-14 1.08D-09 XBig12= 2.00D+02 2.68D+00. 90 vectors produced by pass 2 Test12= 1.48D-14 1.08D-09 XBig12= 1.00D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 1.48D-14 1.08D-09 XBig12= 9.98D-04 3.53D-03. 81 vectors produced by pass 4 Test12= 1.48D-14 1.08D-09 XBig12= 2.93D-07 4.13D-05. 17 vectors produced by pass 5 Test12= 1.48D-14 1.08D-09 XBig12= 4.18D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.08D-09 XBig12= 7.99D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.328 -0.532 195.145 -9.256 -13.276 139.896 360.034 8.602 403.771 -20.462 -60.200 341.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.200S 2017-11-17T01:50:50.000+01:00 -100.74012 -100.73738 -100.73634 -88.31336 -18.77858 -18.77792 -18.75465 -14.05358 -14.04723 -10.09598 -10.02633 -10.02459 -9.96919 -9.94111 -9.93595 -9.93592 -9.93496 -9.93367 -9.91978 -9.21878 -9.21607 -9.21502 -7.90422 -7.04475 -7.04288 -7.04172 -7.03083 -7.03073 -7.02762 -7.02745 -7.02675 -7.02642 -5.92406 -5.92268 -5.92118 -0.98929 -0.97089 -0.90758 -0.89477 -0.85640 -0.83145 -0.81119 -0.77872 -0.77744 -0.72539 -0.70646 -0.70612 -0.66760 -0.63566 -0.57847 -0.57661 -0.56893 -0.55688 -0.50636 -0.50036 -0.48215 -0.48113 -0.44885 -0.44494 -0.43674 -0.43415 -0.42682 -0.41754 -0.41466 -0.40496 -0.40089 -0.38716 -0.37752 -0.36290 -0.35509 -0.34612 -0.33811 -0.33081 -0.32132 -0.31985 -0.30892 -0.29861 -0.29458 -0.28147 -0.27960 -0.26688 -0.25830 -0.25776 -0.25457 -0.25220 -0.24884 -0.23264 -0.22493 -0.10926 -0.10164 -0.08492 -0.06506 -0.06276 -0.05743 -0.04005 -0.03196 -0.00715 0.00341 0.04457 0.06598 0.07577 0.09262 0.10110 0.11245 0.11426 0.12172 0.12719 0.13717 0.13767 0.14328 0.15588 0.15972 0.16834 0.18063 0.19799 0.20715 0.22429 0.23182 0.24106 0.25089 0.25627 0.26433 0.27623 0.29464 0.29881 0.30344 0.31089 0.32157 0.32410 0.33219 0.33870 0.34919 0.35357 0.35889 0.36378 0.37097 0.37765 0.38397 0.38586 0.39733 0.41492 0.41874 0.42827 0.44314 0.45312 0.46180 0.47899 0.50308 0.50948 0.52337 0.53660 0.54962 0.55563 0.56723 0.57561 0.58604 0.59655 0.60177 0.61321 0.61617 0.62911 0.63246 0.64905 0.66508 0.67463 0.68815 0.69368 0.70803 0.71410 0.72628 0.73911 0.75662 0.77496 0.78417 0.78667 0.80166 0.81330 0.82347 0.83517 0.85546 0.85862 0.87068 0.88537 0.90002 0.92861 0.93167 0.93839 0.95659 0.97684 0.98802 1.01214 1.04024 1.04309 1.05771 1.06685 1.09822 1.10374 1.12918 1.17115 1.18202 1.24496 1.27160 1.28061 1.35086 1.43743 1.44626 1.49005 1.58841 1.68721 5.04874 5.08697 5.16009 5.84045 5.84402 5.85721 5.87182 5.88304 5.88808 5.89010 5.89856 5.90201 7.37798 8.56348 8.69875 8.73527 22.25575 22.36705 22.41160 22.50749 22.52906 22.54189 22.59184 22.60999 22.64983 22.75085 31.43524 31.46853 41.42136 41.44173 41.53794 191.61851 217.43838 217.57897 217.62243 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 Cl Cl S O O O N N C C C C C C C C C C H H H H H H H H H H H 0.066124 0.138678 0.172229 0.942488 -0.505933 -0.530667 -0.285797 -0.503846 -0.306602 -0.002376 0.014266 -0.683714 -0.221885 -0.282511 0.308253 -0.222194 -0.203736 -0.216897 -0.770583 0.370919 0.325489 0.314335 0.324247 0.293900 0.247459 0.243065 0.237971 0.262281 0.219211 0.255825 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 Cl Cl S O O O N N C C C C C C C C C C 0.066124 0.138678 0.172229 0.942488 -0.505933 -0.530667 -0.285797 -0.178357 0.007733 0.368543 0.014266 -0.683714 0.102362 0.011389 0.308253 0.025266 0.039329 0.021074 -0.033267 0.00000 -7.05016166e-01 1.82846301e+00 1.79903637e+00 2.25328250e+02 -5.31768099e-01 1.95144857e+02 -9.25610871e+00 -1.32762769e+01 1.39895845e+02 -4.2517 -0.0020 -0.0018 -0.0011 4.7129 6.6764 28.9054 35.1100 44.7726 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 28.7346 35.0333 44.7685 50.8484 64.4796 75.7889 78.4198 91.1958 96.7364 138.9258 160.4704 182.1978 190.2454 198.3393 222.3811 227.1336 249.5934 262.4499 267.6631 282.0642 320.3731 334.6487 371.2846 382.9920 406.4702 430.0351 477.1197 490.7364 498.5755 528.6946 600.9494 603.3447 617.5670 632.2738 654.1814 680.2891 690.7738 751.5442 764.5339 772.4638 804.9331 856.6900 938.1630 942.4188 945.1145 974.8023 984.0846 991.6430 1007.3604 1007.4943 1020.1559 1044.3394 1047.5711 1067.0253 1085.0152 1113.3627 1173.1352 1188.6498 1233.5412 1241.3849 1293.1498 1316.7299 1383.2333 1389.4378 1399.5052 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