Gaussian 09 GINC-KIMIK2026 CBGUSER 000284429 EM64L-G09RevD.01 29-Mar-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 219.6237999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000284429.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 000284429 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 35 32 16 16 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 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 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 (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 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 5 9 6 7 15 8 16 17 8 18 19 20 10 11 12 21 13 22 14 23 14 24 25 1.7823 1.4551 1.4552 1.7724 1.7373 1.5476 1.5476 1.1068 1.5412 1.1049 1.0987 1.5412 1.0987 1.1049 1.1031 1.3976 1.3976 1.3982 1.0957 1.3982 1.0957 1.3994 1.089 1.3994 1.089 1.0909 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 3 3 3 4 4 5 2 2 2 6 6 7 5 5 5 8 8 16 5 5 5 8 8 18 1 1 1 6 6 7 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 6 7 15 7 15 15 8 16 17 16 17 17 8 18 19 18 19 19 6 7 20 7 20 20 10 11 11 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 119.2135 107.9613 108.5511 107.9606 108.5511 103.4816 114.2362 114.2338 112.2371 89.6795 112.3232 112.3249 90.0809 115.2467 114.1759 114.5829 115.2704 107.1134 90.0809 114.1773 115.2461 115.2703 114.5804 107.1148 112.7416 112.7409 107.8035 90.1516 116.39 116.3888 119.8869 119.8879 120.2012 119.9539 120.1763 119.8644 119.954 120.1763 119.8642 119.8316 120.039 120.127 119.8315 120.039 120.1271 120.2081 119.8953 119.8954 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 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 9 9 9 3 3 4 4 5 5 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 6 7 15 6 7 15 10 11 10 11 10 11 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 1 7 20 1 7 20 1 7 20 1 6 20 1 6 20 1 6 20 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 115.7003 14.4025 -114.9487 -14.4232 -115.721 114.9278 -129.3613 129.3409 -0.0103 -154.59 23.6287 -23.6211 154.5976 90.894 -90.8873 -115.9532 1.4733 126.1056 0.6382 118.0646 -117.3031 114.739 -127.8346 -3.2023 115.9553 -126.1031 -1.4681 -0.6382 117.3033 -118.0616 -114.7374 3.2041 127.8392 -115.4919 -0.6408 119.1927 126.4949 -118.654 1.1795 1.4795 116.3306 -123.836 115.4925 0.6408 -119.1937 -1.4805 -116.3322 123.8333 -126.4956 118.6527 -1.1818 179.8009 0.6556 1.5879 -177.5574 -179.8014 -0.6542 -1.5883 177.5588 -0.6503 179.9008 178.4977 -0.9512 0.6512 -179.9006 -178.4986 0.9496 -0.2827 -179.8918 179.1657 -0.4434 0.2822 179.8914 -179.1655 0.4437 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|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-06 150 150 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5907 LenP2D= 19281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00728 0.01150 0.01544 0.01790 0.02097 0.02104 0.02104 0.02109 0.02113 0.02119 0.02122 0.02225 0.02469 0.03585 0.04466 0.04570 0.04644 0.04671 0.05473 0.05940 0.06016 0.06397 0.06448 0.07427 0.08576 0.08700 0.09084 0.10291 0.10805 0.13270 0.15962 0.15996 0.15998 0.16000 0.16010 0.18155 0.18421 0.19854 0.21987 0.22000 0.23228 0.24947 0.25036 0.25861 0.26240 0.26635 0.26964 0.28313 0.30448 0.33061 0.33144 0.33259 0.33635 0.33855 0.34024 0.34165 0.34178 0.34754 0.34924 0.35029 0.41708 0.41889 0.45761 0.45888 0.46006 0.47991 0.62762 0.93679 RFO step: Lambda=-6.09832099D-06. 1 2 0.00034291 0.00000010 0.00032263 0.00032263 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 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 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 D68 D69 D70 D71 D72 D73 D74 D75 3.54854 3.10000 3.10038 3.78564 3.57647 2.92896 2.92950 2.07956 2.94951 2.08452 2.08343 2.94985 2.08352 2.08449 2.07649 2.65409 2.65389 2.67349 2.06961 2.67361 2.06953 2.67482 2.06910 2.67470 2.06914 2.06993 2.11368 1.87321 1.87470 1.87316 1.87420 1.83709 1.91260 1.91163 1.80071 1.59673 2.11800 2.11722 1.53803 2.01879 1.95857 2.02833 1.97308 1.92184 1.53774 1.95804 2.01954 1.97337 2.02921 1.92093 2.01186 2.01226 1.84260 1.58255 2.00758 2.00789 2.05809 2.05943 2.16491 2.05159 2.10197 2.12912 2.05123 2.10133 2.13015 2.09654 2.08880 2.09781 2.09693 2.08863 2.09759 2.10491 2.08920 2.08899 2.02344 0.29662 -1.98079 -0.27379 -2.00061 2.00517 -2.26647 2.28990 0.01248 -2.71206 0.38968 -0.41309 2.68865 1.57888 -1.60257 -1.77557 0.28975 2.51463 0.16795 2.23326 -1.82504 2.41322 -1.80465 0.42023 1.77646 -2.51362 -0.28987 -0.16793 1.82517 -2.23426 -2.41380 -0.42070 1.80306 -2.23598 -0.16673 1.89640 1.99058 -2.22336 -0.16023 -0.25671 1.81254 -2.40751 2.23561 0.16670 -1.89616 0.25700 -1.81190 2.40842 -1.99006 2.22422 0.16136 3.12235 0.01425 0.02322 -3.08488 -3.12169 -0.01258 -0.02259 3.08652 -0.00627 -3.13822 3.10128 -0.03067 0.00502 3.13738 -3.10352 0.02885 -0.00997 -3.13691 3.12192 -0.00501 0.01062 3.13756 -3.12169 0.00524 -0.00015 0.00027 0.00028 -0.00045 0.00032 -0.00007 -0.00009 -0.00002 -0.00001 0.00006 -0.00001 0.00003 0.00001 0.00008 -0.00006 -0.00009 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00003 -0.00009 0.00015 0.00000 0.00002 0.00003 0.00009 -0.00006 -0.00007 -0.00008 0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00008 0.00003 -0.00001 0.00007 -0.00001 0.00000 -0.00007 -0.00004 0.00000 0.00002 0.00004 0.00005 -0.00005 -0.00004 0.00008 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00004 0.00001 0.00003 -0.00008 -0.00003 0.00005 -0.00006 0.00000 0.00008 0.00008 -0.00002 -0.00002 0.00004 0.00004 0.00008 0.00000 0.00004 0.00014 0.00005 0.00009 0.00008 0.00000 0.00004 -0.00010 -0.00005 -0.00004 -0.00013 -0.00008 -0.00007 -0.00009 -0.00004 -0.00003 -0.00008 -0.00013 -0.00005 -0.00003 -0.00007 0.00000 -0.00007 -0.00012 -0.00004 0.00005 0.00013 0.00006 0.00005 0.00012 0.00005 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00199 -0.00026 -0.00028 0.00182 -0.00245 -0.00048 -0.00107 0.00022 0.00063 -0.00032 -0.00003 0.00092 0.00001 -0.00040 0.00011 0.00036 0.00024 -0.00018 0.00004 -0.00016 0.00006 0.00002 0.00002 0.00000 0.00002 0.00000 0.00011 -0.00023 0.00060 -0.00077 0.00041 -0.00017 0.00143 0.00095 -0.00168 -0.00070 -0.00005 0.00021 -0.00178 0.00080 0.00066 0.00099 -0.00022 -0.00082 -0.00168 -0.00028 0.00108 0.00027 0.00027 -0.00022 0.00056 0.00045 -0.00041 -0.00174 0.00023 0.00059 0.00051 0.00041 -0.00092 0.00053 -0.00033 -0.00026 0.00053 -0.00053 -0.00002 0.00004 -0.00012 0.00007 0.00007 -0.00012 0.00005 -0.00024 0.00012 0.00011 -0.00168 -0.00200 -0.00184 -0.00113 -0.00146 -0.00129 -0.00118 -0.00151 -0.00134 -0.00317 -0.00327 -0.00232 -0.00241 -0.00310 -0.00319 -0.00255 -0.00224 -0.00224 -0.00147 -0.00116 -0.00116 -0.00130 -0.00098 -0.00098 0.00296 0.00306 0.00334 0.00147 0.00158 0.00186 0.00149 0.00160 0.00188 0.00188 0.00169 0.00188 0.00172 0.00153 0.00172 0.00227 0.00208 0.00226 -0.00174 -0.00167 -0.00156 -0.00128 -0.00121 -0.00109 -0.00138 -0.00131 -0.00120 -0.00142 0.00051 -0.00134 0.00058 0.00108 0.00051 0.00101 0.00044 0.00118 0.00116 -0.00078 -0.00079 -0.00051 -0.00068 0.00008 -0.00009 -0.00077 -0.00015 -0.00075 -0.00013 0.00042 -0.00020 0.00059 -0.00003 -0.00202 0.00033 0.00035 -0.00173 0.00239 0.00028 0.00087 -0.00023 -0.00047 0.00034 0.00002 -0.00076 -0.00001 0.00042 -0.00012 -0.00036 -0.00025 0.00018 -0.00004 0.00016 -0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00011 0.00021 -0.00061 0.00075 -0.00042 0.00024 -0.00114 -0.00072 0.00150 -0.00062 0.00037 0.00013 -0.00007 -0.00026 -0.00039 -0.00035 0.00032 0.00058 -0.00017 0.00049 -0.00052 -0.00013 0.00035 -0.00003 -0.00015 -0.00007 0.00028 0.00021 0.00000 -0.00034 -0.00052 -0.00042 0.00094 -0.00054 0.00034 0.00026 -0.00054 0.00053 0.00002 -0.00005 0.00012 -0.00008 -0.00007 0.00012 -0.00005 0.00024 -0.00012 -0.00011 0.00109 0.00257 0.00185 0.00056 0.00204 0.00132 0.00059 0.00207 0.00135 0.00319 0.00324 0.00233 0.00238 0.00311 0.00317 0.00308 0.00259 0.00282 0.00187 0.00138 0.00161 0.00174 0.00125 0.00148 -0.00347 -0.00361 -0.00366 -0.00188 -0.00203 -0.00207 -0.00193 -0.00208 -0.00213 -0.00195 -0.00195 -0.00222 -0.00154 -0.00154 -0.00181 -0.00237 -0.00236 -0.00264 0.00185 0.00192 0.00189 0.00141 0.00147 0.00145 0.00125 0.00131 0.00129 0.00136 -0.00052 0.00134 -0.00054 -0.00103 -0.00048 -0.00101 -0.00046 -0.00117 -0.00114 0.00075 0.00078 0.00050 0.00066 -0.00007 0.00009 0.00076 0.00015 0.00073 0.00012 -0.00042 0.00019 -0.00058 0.00003 -0.00003 0.00007 0.00007 0.00009 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00011 -0.00015 0.00003 -0.00006 0.00012 0.00012 0.00001 -0.00007 0.00007 0.00007 -0.00004 -0.00002 0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00003 -0.00002 -0.00006 0.00002 -0.00006 0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00008 0.00000 -0.00008 0.00010 0.00002 -0.00010 0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00048 0.00054 0.00051 0.00027 0.00034 0.00031 0.00044 0.00051 0.00048 -0.00044 -0.00046 -0.00050 -0.00027 -0.00029 -0.00033 -0.00045 -0.00046 -0.00050 -0.00017 -0.00027 -0.00023 -0.00011 -0.00021 -0.00017 -0.00010 -0.00020 -0.00016 0.00020 0.00027 0.00023 0.00014 0.00021 0.00016 0.00015 0.00022 0.00018 -0.00005 -0.00001 -0.00001 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 3.54851 3.10006 3.10045 3.78573 3.57641 2.92894 2.92949 2.07956 2.94950 2.08454 2.08342 2.94983 2.08352 2.08450 2.07648 2.65409 2.65388 2.67349 2.06961 2.67362 2.06953 2.67482 2.06910 2.67469 2.06914 2.06993 2.11369 1.87319 1.87468 1.87315 1.87419 1.83715 1.91249 1.91148 1.80074 1.59668 2.11812 2.11734 1.53804 2.01872 1.95864 2.02839 1.97304 1.92182 1.53776 1.95810 2.01948 1.97334 2.02926 1.92090 2.01185 2.01220 1.84262 1.58250 2.00763 2.00794 2.05808 2.05942 2.16493 2.05158 2.10198 2.12911 2.05122 2.10134 2.13015 2.09654 2.08880 2.09780 2.09692 2.08864 2.09759 2.10491 2.08919 2.08899 2.02334 0.29669 -1.98079 -0.27387 -2.00051 2.00519 -2.26657 2.28998 0.01249 -2.71205 0.38965 -0.41308 2.68862 1.57889 -1.60259 -1.77509 0.29029 2.51514 0.16822 2.23360 -1.82474 2.41367 -1.80414 0.42071 1.77602 -2.51408 -0.29036 -0.16820 1.82488 -2.23459 -2.41424 -0.42116 1.80256 -2.23615 -0.16700 1.89617 1.99047 -2.22357 -0.16040 -0.25680 1.81234 -2.40767 2.23581 0.16697 -1.89593 0.25714 -1.81170 2.40859 -1.98990 2.22445 0.16155 3.12230 0.01424 0.02321 -3.08485 -3.12164 -0.01255 -0.02259 3.08650 -0.00626 -3.13819 3.10125 -0.03069 0.00501 3.13737 -3.10350 0.02886 -0.00999 -3.13690 3.12190 -0.00502 0.01063 3.13755 -3.12168 0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000077 0.001862 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.143198e-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 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 5 9 6 7 15 8 16 17 8 18 19 20 10 11 12 21 13 22 14 23 14 24 25 1.8778 1.6404 1.6407 2.0033 1.8926 1.5499 1.5502 1.1005 1.5608 1.1031 1.1025 1.561 1.1026 1.1031 1.0988 1.4045 1.4044 1.4148 1.0952 1.4148 1.0951 1.4155 1.0949 1.4154 1.0949 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 5 2 2 2 6 6 7 5 5 5 8 8 16 5 5 5 8 8 18 1 1 1 6 6 7 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 6 7 15 7 15 15 8 16 17 16 17 17 8 18 19 18 19 19 6 7 20 7 20 20 10 11 11 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 121.105 107.3273 107.4124 107.3244 107.3835 105.2573 109.5838 109.5284 103.1732 91.4862 121.3522 121.3076 88.1227 115.6683 112.218 116.2146 113.0493 110.1133 88.1062 112.1876 115.7113 113.0657 116.2652 110.0609 115.2713 115.2941 105.573 90.6737 115.0256 115.0434 117.9199 117.9969 124.0404 117.5475 120.4342 121.9894 117.5267 120.3973 122.0487 120.123 119.6793 120.1954 120.145 119.6699 120.183 120.6024 119.7021 119.6903 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 9 9 9 3 3 4 4 5 5 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 15 6 7 15 6 7 15 10 11 10 11 10 11 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 1 7 20 1 7 20 1 7 20 1 6 20 1 6 20 1 6 20 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 115.9343 16.9949 -113.4911 -15.6869 -114.6263 114.8877 -129.8592 131.2013 0.7153 -155.3898 22.3269 -23.6681 154.0486 90.4631 -91.8202 -101.7325 16.6014 144.0774 9.6227 127.9566 -104.5674 138.2674 -103.3986 24.0774 101.7838 -144.0199 -16.6082 -9.6217 104.5746 -128.0137 -138.3004 -24.1041 103.3075 -128.1123 -9.5531 108.6556 114.0517 -127.3891 -9.1804 -14.7082 103.851 -137.9403 128.0908 9.5514 -108.6418 14.7251 -103.8143 137.9925 -114.0219 127.4386 9.2455 178.8973 0.8163 1.3304 -176.7506 -178.8596 -0.7208 -1.2944 176.8444 -0.3592 -179.8066 177.69 -1.7575 0.2875 179.7587 -177.8184 1.6528 -0.5715 -179.7316 178.8731 -0.287 0.6085 179.7687 -178.8599 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 219.6237999999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114970 0.000000 5.526894 1.455132 0.000000 5.527072 1.455151 2.510332 0.000000 3.502853 1.772391 2.617139 2.617141 0.000000 2.770505 2.790732 3.709520 2.877974 1.547553 0.000000 2.770483 2.790705 2.877872 3.709675 1.547567 2.182450 0.000000 1.782317 3.514758 3.884808 3.885030 2.185620 1.541195 1.541179 0.000000 6.244522 1.737255 2.596920 2.596934 2.755922 3.972453 3.972275 4.886275 0.000000 6.889351 2.718663 3.844703 2.949365 3.550898 4.425410 4.987071 5.635074 1.397623 0.000000 6.889132 2.718672 2.949406 3.844748 3.550839 4.987125 4.425044 5.634873 1.397619 2.423201 0.000000 8.010070 4.019374 4.983939 4.329986 4.747964 5.689145 6.136680 6.883595 2.420669 1.398175 2.798994 0.000000 8.009878 4.019382 4.330022 4.983973 4.747918 6.136802 5.688773 6.883428 2.420669 2.798996 1.398177 2.426326 0.000000 8.511877 4.529393 5.176986 5.176985 5.241788 6.431693 6.431432 7.426480 2.792171 2.420692 2.420692 1.399375 1.399375 0.000000 3.813728 2.418921 3.336387 3.336250 1.106812 2.218364 2.218398 2.936953 2.680051 3.311919 3.311957 4.289026 4.289052 4.698360 0.000000 3.593217 2.814978 3.784821 2.346333 2.252617 1.104891 2.981524 2.238944 4.131291 4.437243 5.310588 5.778303 6.474024 6.668421 3.041704 0.000000 2.776625 3.598893 4.668533 3.617629 2.234903 1.098715 2.962804 2.242364 4.446823 4.645562 5.475965 5.781583 6.468574 6.596720 2.418680 1.772684 0.000000 2.776591 3.598863 3.617613 4.668638 2.234927 2.962811 1.098708 2.242343 4.446579 5.475818 4.645110 6.468337 5.781087 6.596329 2.418748 3.915610 3.469066 0.000000 3.593186 2.814920 2.346156 3.785012 2.252630 2.981503 1.104900 2.238906 4.131017 5.310434 4.436754 6.473783 5.777799 6.668030 3.041756 3.513770 3.915594 1.772702 0.000000 2.365508 3.932328 4.084722 4.085048 2.999794 2.259046 2.259018 1.103062 5.504932 6.284323 6.284086 7.601906 7.601709 8.178681 3.908601 2.491268 3.051138 3.051094 2.491191 0.000000 6.740529 2.869063 4.179629 2.573077 3.617438 4.110640 5.131034 5.481616 2.166435 1.095700 3.416526 2.163596 3.894452 3.413474 3.530046 3.915916 4.252471 5.750920 5.524226 6.059231 0.000000 6.740118 2.869083 2.573174 4.179706 3.617326 5.130942 4.110155 5.481239 2.166431 3.416528 1.095700 3.894450 2.163595 3.413472 3.530097 5.524225 5.750913 4.251913 3.915296 6.058789 4.321598 0.000000 8.659784 4.878561 5.944863 4.951210 5.539215 6.290198 6.998294 7.599925 3.407971 2.159949 3.887994 1.089043 3.413300 2.161966 5.057099 6.298603 6.250464 7.350182 7.404189 8.318008 2.489002 4.983364 0.000000 8.659468 4.878571 4.951266 5.944910 5.539144 6.998352 6.289746 7.599656 3.407968 3.887995 2.159950 3.413300 1.089043 2.161965 5.057138 7.404368 7.350361 6.249875 6.298009 8.317688 4.983365 2.489000 4.312941 0.000000 9.472564 5.620278 6.235187 6.235183 6.282317 7.455460 7.455185 8.461109 3.883052 3.409105 3.409106 2.161020 2.161020 1.090885 5.666726 7.707116 7.550339 7.549921 7.706703 9.241592 4.313542 4.313541 2.489716 2.489718 0.000000 1.2157468 0.2723167 0.2645489 -9.94760 -9.94527 -9.93871 -9.93868 -9.93429 -9.93315 -9.93309 -9.92066 -9.92066 -9.17314 -7.91651 -6.99843 -6.98500 -6.98497 -5.93644 -5.93325 -5.93128 -1.08202 -0.95938 -0.83684 -0.82214 -0.76938 -0.74241 -0.71058 -0.67436 -0.63028 -0.61171 -0.58093 -0.55376 -0.52911 -0.49309 -0.47974 -0.46954 -0.44402 -0.43884 -0.42188 -0.41869 -0.40512 -0.40268 -0.37961 -0.36746 -0.36653 -0.35019 -0.33734 -0.33184 -0.31657 -0.31298 -0.27482 -0.26770 -0.26458 -0.25839 -0.25460 -0.25392 -0.24855 -0.24370 -0.07862 -0.06603 -0.00522 0.01905 0.02435 0.03517 0.04087 0.05924 0.09086 0.10503 0.10793 0.11280 0.12752 0.12933 0.13596 0.13889 0.14174 0.14611 0.17207 0.18519 0.19556 0.19917 0.20464 0.22786 0.23457 0.23667 0.24260 0.25151 0.26411 0.26621 0.26816 0.29261 0.31405 0.32404 0.32695 0.33834 0.33888 0.34039 0.35288 0.36991 0.37610 0.38797 0.38989 0.39643 0.39779 0.40456 0.43013 0.44635 0.45629 0.45698 0.49405 0.49589 0.52563 0.53210 0.55727 0.57725 0.58548 0.60043 0.60359 0.61783 0.62153 0.64563 0.65646 0.65992 0.70245 0.71410 0.75777 0.75804 0.79340 0.82248 0.84098 0.84378 0.86770 0.88354 0.92216 0.92911 0.94159 0.96165 0.98334 1.00187 1.01658 1.02314 1.04631 1.08082 1.10635 1.12711 1.12905 1.14949 1.16238 1.23428 1.31209 1.33582 1.43272 1.48717 1.48938 1.64951 5.09251 5.16961 5.21311 5.89806 5.90520 5.93129 7.44412 8.69506 22.27611 22.44432 22.51685 22.52970 22.55725 22.57554 22.62421 22.65638 22.68956 22.76452 41.51891 41.53889 191.71986 217.58068 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 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2.870533 4.065695 2.389757 2.258373 1.103081 3.092221 2.274644 4.245298 4.468456 5.427228 5.822184 6.580610 6.742052 3.011032 0.000000 2.896085 3.832039 4.958177 3.934297 2.215882 1.102503 2.875263 2.235873 4.868693 5.115084 5.853733 6.293193 6.902180 7.086222 2.573319 1.807959 0.000000 2.897187 3.830959 3.931223 4.949271 2.215793 2.875109 1.102551 2.236269 4.881607 5.849576 5.154292 6.906412 6.333903 7.110103 2.572451 3.899194 3.175625 0.000000 3.654994 2.870120 2.393956 4.048774 2.259128 3.092855 1.103062 2.275387 4.263917 5.432377 4.511142 6.594788 5.866166 6.772659 3.010827 3.759258 3.899705 1.807405 0.000000 2.416918 3.575803 3.736694 3.710951 2.877147 2.257123 2.257496 1.098831 5.383587 6.145628 6.167022 7.513561 7.531009 8.112712 3.948038 2.517940 3.091726 3.092430 2.519357 0.000000 7.203093 2.937140 4.407455 2.646761 3.852640 4.310276 5.321931 5.580253 2.174937 1.095191 3.460833 2.200594 3.940258 3.457308 3.650439 3.898242 4.717925 6.015896 5.630144 5.874743 0.000000 7.248959 2.938215 2.638215 4.400598 3.878701 5.343186 4.359181 5.619474 2.174409 3.460572 1.095147 3.940717 2.201234 3.457861 3.668626 5.639495 6.036083 4.772351 3.955277 5.912898 4.344640 0.000000 9.375561 5.011873 6.197408 5.093928 5.836697 6.562913 7.278177 7.827993 3.408565 2.175861 3.941353 1.094921 3.450128 2.182045 5.258806 6.326060 6.790777 7.763128 7.535482 8.243447 2.537349 5.035414 0.000000 9.412664 5.012851 5.091007 6.191311 5.855380 7.285760 6.607049 7.857433 3.408278 3.940897 2.175836 3.450073 1.094943 2.181871 5.273205 7.528216 7.768118 6.844724 6.380671 8.271773 5.034959 2.538195 4.353139 0.000000 10.291647 5.762435 6.439293 6.437066 6.602638 7.751806 7.771219 8.734512 3.870106 3.442448 3.442569 2.177100 2.176914 1.095358 5.894171 7.779987 8.057799 8.083929 7.812871 9.197757 4.363962 4.364450 2.508894 2.508439 0.000000 1.3132546 0.2373582 0.2357520 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5842 LenP2D= 18806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1394.61999901183 -1394.58928428432 0.030714727508 -1394.99326851284 -0.403984228526 -1395.03265100314 -0.039382490291 -1395.10957554985 -0.076924546712 -1395.11255646801 -0.002980918161 -1395.11312687105 -0.000570403045 -1395.11320321902 -0.000076347971 -1395.11320388461 -0.000000665589 -1395.11331593016 -0.000112045547 -1395.11331602216 -0.000000092004 -1395.11331609314 -0.000000070980 -1395.11331638802 -0.000000294874 -1395.11331639353 -0.000000005514 -1395.11331639379 -0.000000000260 -1395.11331639386 -0.000000000064 -1395.11331639384 0.000000000016 -1395.11331639384 0.000000000003 -1395.11331639 18 1.392052316121e+03 -5.542141028915e+03 1.629248362365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26930663e+00 1.33507099e+00 -8.36068818e-01 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 17 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.029040490 0.024772771 -0.013149784 -0.024108993 0.093602815 -0.055882787 0.011247878 0.001494772 0.184303016 0.023789149 -0.159038166 -0.090663465 0.037306277 0.046021454 -0.025133865 0.000408911 -0.014553552 -0.013180287 -0.001044025 0.004218149 0.019210028 -0.009028004 -0.017840775 0.010008544 -0.053714231 0.020146137 -0.014093453 0.008764234 -0.009959711 -0.011706534 0.007556614 0.005679563 0.015062512 -0.003687219 -0.001923877 -0.006001630 -0.004138913 0.004050121 0.004267265 -0.010136881 0.004821696 -0.003282601 -0.005580117 -0.006874079 0.003789738 -0.002170797 0.001130901 0.002437243 0.001295371 0.002420778 -0.000219517 0.001394420 0.001435525 -0.001912554 -0.001969213 -0.001746603 -0.002387789 -0.002148823 0.001856031 -0.001153337 0.001228103 -0.000635260 0.001024668 0.001306598 -0.001150250 0.000111199 -0.001214074 -0.001307760 -0.003378795 -0.001499963 0.002247365 0.002714191 -0.002896792 0.001131954 -0.000782006 0.184303016 0.035068356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.19398153933 -1395.19468455486 -0.000703015527 -1395.19468479739 -0.000000242531 -1395.19468640575 -0.000001608362 -1395.19468720015 -0.000000794399 -1395.19468962427 -0.000002424125 -1395.19473337071 -0.000043746439 -1395.19473377501 -0.000000404300 -1395.19473359131 0.000000183702 -1395.19473380854 -0.000000217225 -1395.19473381446 -0.000000005925 -1395.19473381497 -0.000000000507 -1395.19473381536 -0.000000000394 -1395.19473381538 -0.000000000020 -1395.19473381541 -0.000000000030 -1395.19473382 15 1.390208780661e+03 -5.439336539498e+03 1.579379922884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.690112 -88.284153 -18.762515 -18.762436 -9.973134 -9.969489 -9.967774 -9.945020 -9.944920 -9.940762 -9.940706 -9.939890 -9.928420 -9.928402 -9.169010 -7.876839 -6.994547 -6.981217 -6.981068 -5.896896 -5.895026 -5.893292 -0.962494 -0.873297 -0.822284 -0.814830 -0.747792 -0.724451 -0.711409 -0.658085 -0.632262 -0.598885 -0.581872 -0.557334 -0.514795 -0.496785 -0.472340 -0.467721 -0.440078 -0.435759 -0.417622 -0.410098 -0.403923 -0.397844 -0.377288 -0.370595 -0.361219 -0.349340 -0.337937 -0.329702 -0.324783 -0.316249 -0.265680 -0.261124 -0.256435 -0.254708 -0.249395 -0.238818 -0.234817 -0.234508 -0.085093 -0.080122 -0.072175 -0.035033 -0.014000 -0.012014 -0.006691 0.041760 0.069363 0.073406 0.092690 0.108535 0.116896 0.118732 0.120748 0.130504 0.135605 0.136241 0.158991 0.162987 0.185094 0.192598 0.208285 0.213627 0.232352 0.236918 0.241805 0.248397 0.260211 0.260999 0.270376 0.297594 0.300249 0.306564 0.310690 0.318965 0.328370 0.330957 0.337492 0.360472 0.361937 0.371637 0.381623 0.387823 0.394823 0.397016 0.420111 0.420748 0.443059 0.447022 0.459602 0.474689 0.494783 0.501382 0.548264 0.564011 0.572027 0.584341 0.585916 0.594993 0.625995 0.632040 0.676012 0.676809 0.694404 0.705333 0.729824 0.755255 0.786256 0.802219 0.820327 0.825731 0.855581 0.882349 0.903210 0.908829 0.937791 0.962933 0.973189 0.979259 1.012363 1.017505 1.031934 1.080237 1.087456 1.097414 1.133183 1.137542 1.150793 1.211842 1.243483 1.292431 1.372129 1.390852 1.450748 1.561230 5.081931 5.147180 5.164376 5.898986 5.903037 5.922523 7.401391 8.677397 22.255310 22.438324 22.498891 22.520998 22.523537 22.564384 22.604838 22.642233 22.663811 22.739671 41.415954 41.450938 191.647405 217.556199 137.017067 121.097881 29.119373 29.119400 15.959437 15.956749 15.953476 15.954527 15.955263 15.956398 15.955779 15.956266 15.956521 15.956510 21.398028 18.404986 20.479617 20.497151 20.497233 17.467149 17.472505 17.475778 2.574318 2.840139 1.538153 1.537412 2.641202 1.847842 1.627667 2.290542 1.409318 1.857607 1.490590 1.776237 1.303357 1.470273 1.193616 1.257303 1.466544 1.647141 1.514573 1.213574 1.714172 2.097069 1.180901 1.473374 1.091333 1.522844 1.383540 1.876895 1.381201 1.430921 1.295101 1.199384 2.255577 2.228572 2.148585 2.294096 2.094421 2.331902 1.966527 2.650057 1.392110 2.298627 2.613964 2.733025 2.477889 1.223754 1.781684 1.675530 1.335060 1.176489 1.381306 1.214272 1.171636 1.591839 1.346046 1.364077 1.616887 1.389771 1.112535 0.921755 1.589201 1.143914 1.340462 1.268475 1.522631 1.228534 1.512535 1.089893 1.441926 1.426177 1.530035 1.836739 1.378189 1.450271 1.633021 1.762252 1.521692 1.570234 1.653229 1.837549 1.720673 1.948402 2.024253 1.771039 2.119411 2.026067 1.869545 1.896616 2.479197 2.382124 2.460571 1.911556 2.302005 2.476269 2.474685 2.532324 2.386071 2.755110 2.944247 2.009574 2.665675 2.838546 3.064157 2.667961 2.860367 2.915105 2.871958 2.700927 2.644784 2.660398 2.820161 2.960743 3.157595 2.980539 3.123331 3.026421 3.028300 2.913209 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97400 1.01214 1.08191 0.93053 1.78695 1.79895 1.80166 0.22885 0.22809 0.22796 0.71918 0.86977 0.90330 0.65412 0.90920 0.97230 0.74104 1.22737 0.97788 1.00528 1.13079 0.61882 1.79806 1.79717 1.79625 0.20977 0.20915 0.20849 0.70623 0.70115 0.69755 0.55231 0.42646 0.32228 1.13286 0.85893 0.97744 1.01999 1.23922 1.21684 0.80418 0.50781 0.50464 0.28218 1.13286 0.85893 0.97740 1.02013 1.23394 0.92944 1.09675 0.50452 0.34389 0.44571 1.17455 0.81390 0.73292 0.68738 0.83845 0.82499 0.87225 0.11238 0.17707 0.12254 1.17431 0.81422 0.73132 0.61977 0.81261 0.95357 0.89052 0.05980 0.28625 0.08790 1.17431 0.81422 0.73129 0.62011 0.81463 0.91796 0.92388 0.06294 0.14965 0.22092 1.17456 0.81404 0.73393 0.73507 0.73628 0.89894 0.88619 0.06537 0.18667 0.12913 1.17447 0.81391 0.74992 0.56930 0.79528 0.85533 0.91614 0.01812 0.13951 0.01143 1.17440 0.81407 0.75622 0.53962 0.89587 0.82855 0.88638 0.05509 0.20699 0.10254 1.17440 0.81407 0.75622 0.54061 0.89033 0.80209 0.91831 0.03504 0.14150 0.18931 1.17443 0.81416 0.75842 0.52379 0.88391 0.80978 0.90578 0.03171 0.14668 0.15540 1.17443 0.81416 0.75843 0.52371 0.88677 0.81705 0.89562 0.04823 0.20880 0.07645 1.17444 0.81417 0.75965 0.52995 0.91477 0.80295 0.87785 0.15795 0.15778 0.02725 0.51071 0.20800 0.50236 0.18170 0.50532 0.23559 0.50530 0.23574 0.50242 0.18141 0.51193 0.17760 0.50665 0.20452 0.50653 0.20376 0.51377 0.24292 0.51376 0.24291 0.51424 0.24618 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 Cl S O O C C C C C C C C C C H H H H H H H H H H H -0.066762 0.873986 -0.544084 -0.543568 -0.356444 -0.430276 -0.429903 -0.360156 -0.043395 -0.259729 -0.261881 -0.204047 -0.203648 -0.216765 0.281294 0.315940 0.259097 0.258955 0.316169 0.310464 0.288830 0.289708 0.243306 0.243329 0.239579 0.00000 -1.62886421e+00 1.60895218e+00 -1.02194987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1402 4.0895 -2.5975 6.3728 -96.7577 -103.7043 -98.3659 -4.2796 1.7884 5.7474 2.8516 -4.0950 1.2434 -4.2796 1.7884 5.7474 -291.3206 14.7743 -73.3540 -50.4275 -1.3588 -21.4438 -58.8971 5.6790 -13.8078 -9.2903 -5360.9928 -611.5178 -652.8967 -256.0507 -13.6720 -51.4402 -13.8393 -80.6058 18.3186 -923.5673 -893.3238 -194.8444 14.8251 -35.2673 -19.4892 0 -1395.1947338 4.937E-9 1.737E-4 2.1200785,-3.0445228,0.9244443,-3.1817489,1.3296175,4.2730508 C01 [X(C10H11Cl1O2S1)] -1.6288642 1.6089522 -1.0219499 @ -0.000112488 -0.000110587 0.000036666 0.000675475 0.000476881 -0.000259667 -0.000031016 -0.000017465 0.000271189 -0.000014880 -0.000239877 -0.000162595 -0.000024789 -0.000578522 0.000391784 0.000030432 0.000271609 -0.000292552 0.000023010 0.000346480 -0.000123895 -0.000069773 -0.000295176 0.000186460 -0.000505898 0.000089055 -0.000125952 0.000117603 -0.000078829 0.000067308 0.000164769 -0.000011097 0.000007064 -0.000059517 0.000027043 0.000012620 -0.000036863 0.000014520 -0.000018433 0.000037576 -0.000020704 -0.000005622 -0.000055900 -0.000056683 0.000042591 0.000027817 -0.000053002 -0.000052096 -0.000017661 0.000122028 0.000080908 -0.000011181 0.000006318 -0.000122131 -0.000029209 0.000061508 0.000095639 -0.000066047 0.000041045 -0.000030204 0.000009612 0.000015884 0.000009077 -0.000037400 -0.000004090 -0.000004130 -0.000007609 0.000003664 0.000007484 -0.000006324 -0.000005850 -0.000010732 0.000000261 -0.000004154 -0.000000783 219.6237999999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000284429 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6237999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17802.inp" -scrdir="/scratch/" chk=000284429-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 000284429 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 35 32 16 16 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 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 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 (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| 0.000668 0.000175 0.131803 0.033254 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.603857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.5531558983 178 404 178 60 60 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 25 25 25 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 0 219.6237999999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296074 0.000000 5.635776 1.640446 0.000000 5.620185 1.640652 2.857202 0.000000 3.724822 2.003274 2.943070 2.943173 0.000000 2.909424 2.914940 3.956424 3.041348 1.549937 0.000000 2.909929 2.914188 3.044869 3.943992 1.550224 2.220390 0.000000 1.877806 3.450111 3.849846 3.832886 2.163321 1.560816 1.560992 0.000000 6.790697 1.892587 2.851506 2.851142 3.096840 4.243742 4.254461 5.061253 0.000000 7.456756 2.836144 4.095204 3.110672 3.845046 4.668372 5.237201 5.795166 1.404486 0.000000 7.482832 2.837169 3.107256 4.090777 3.860748 5.243444 4.702542 5.817431 1.404377 2.480543 0.000000 8.706228 4.151785 5.224533 4.500256 5.055926 5.962039 6.419521 7.103152 2.410810 1.414750 2.846504 0.000000 8.728672 4.152363 4.498890 5.219885 5.067982 6.418643 5.995387 7.121360 2.410508 2.846031 1.414816 2.458989 0.000000 9.270661 4.667115 5.384476 5.382431 5.561248 6.718362 6.736387 7.674996 2.774749 2.452547 2.452817 1.415455 1.415389 0.000000 4.433909 2.495778 3.529904 3.540570 1.100456 2.321247 2.321021 3.129755 2.853678 3.479717 3.491518 4.491534 4.500919 4.916213 0.000000 3.654263 2.870533 4.065695 2.389757 2.258373 1.103081 3.092220 2.274644 4.245298 4.468456 5.427227 5.822183 6.580610 6.742051 3.011031 0.000000 2.896086 3.832039 4.958177 3.934297 2.215882 1.102504 2.875263 2.235874 4.868693 5.115084 5.853733 6.293192 6.902179 7.086221 2.573319 1.807959 0.000000 2.897186 3.830959 3.931223 4.949272 2.215793 2.875108 1.102551 2.236269 4.881607 5.849576 5.154292 6.906412 6.333904 7.110103 2.572451 3.899194 3.175625 0.000000 3.654994 2.870119 2.393956 4.048774 2.259128 3.092854 1.103063 2.275388 4.263916 5.432377 4.511141 6.594787 5.866165 6.772658 3.010827 3.759258 3.899706 1.807405 0.000000 2.416918 3.575803 3.736694 3.710951 2.877147 2.257123 2.257496 1.098831 5.383587 6.145628 6.167021 7.513561 7.531008 8.112712 3.948038 2.517940 3.091727 3.092430 2.519358 0.000000 7.203092 2.937140 4.407454 2.646761 3.852639 4.310275 5.321930 5.580253 2.174937 1.095191 3.460832 2.200594 3.940257 3.457308 3.650438 3.898242 4.717924 6.015896 5.630143 5.874742 0.000000 7.248958 2.938215 2.638215 4.400599 3.878701 5.343186 4.359181 5.619474 2.174409 3.460572 1.095147 3.940717 2.201234 3.457861 3.668626 5.639495 6.036084 4.772351 3.955276 5.912898 4.344640 0.000000 9.375561 5.011873 6.197408 5.093928 5.836697 6.562913 7.278176 7.827993 3.408565 2.175861 3.941353 1.094921 3.450128 2.182045 5.258806 6.326059 6.790776 7.763128 7.535482 8.243447 2.537349 5.035414 0.000000 9.412664 5.012852 5.091007 6.191312 5.855380 7.285760 6.607049 7.857433 3.408278 3.940897 2.175836 3.450073 1.094943 2.181871 5.273205 7.528216 7.768118 6.844724 6.380671 8.271774 5.034959 2.538195 4.353139 0.000000 10.291646 5.762435 6.439293 6.437066 6.602638 7.751806 7.771219 8.734513 3.870106 3.442448 3.442570 2.177101 2.176914 1.095358 5.894172 7.779986 8.057799 8.083929 7.812871 9.197757 4.363962 4.364450 2.508894 2.508439 0.000000 C10H11ClO2S 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 0 219.6237999999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.1,13.1/rA:25ClSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1s6s7;s2;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3132547 0.2373582 0.2357520 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= 6555 NPrTT= 32203 LenC2= 5842 LenP2D= 18806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 169 170 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1394.65892571933 -1394.17201619899 0.486909520339 -1394.86661560916 -0.694599410165 -1394.79508340430 0.071532204859 -1395.15917302513 -0.364089620828 -1395.18774837657 -0.028575351448 -1395.19111268876 -0.003364312190 -1395.19428198856 -0.003169299795 -1395.19472430156 -0.000442313004 -1395.19474404692 -0.000019745355 -1395.19474592864 -0.000001881720 -1395.19473212190 0.000013806735 -1395.19473222620 -0.000000104298 -1395.19473221491 0.000000011289 -1395.19473261679 -0.000000401884 -1395.19473264110 -0.000000024303 -1395.19473264773 -0.000000006629 -1395.19473264810 -0.000000000369 -1395.19473264808 0.000000000013 -1395.19473264811 -0.000000000031 -1395.19473265 20 1.390208819091e+03 -5.439336694719e+03 1.579379987082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 3.07D+02 7.24D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 2.02D+02 4.63D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 4.49D-01 1.35D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 4.93D-04 3.32D-03. 60 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 7.72D-08 3.64D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 6.21D-12 3.56D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 2.79D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.090 0.572 132.820 10.466 -1.946 98.339 308.171 0.856 327.991 23.742 -8.019 199.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1156.700S 2018-03-29T21:33:52.000+02:00 -100.69012 -88.28413 -18.76248 -18.76243 -9.97314 -9.96948 -9.96779 -9.94503 -9.94493 -9.94077 -9.94071 -9.93989 -9.92843 -9.92840 -9.16902 -7.87682 -6.99456 -6.98123 -6.98108 -5.89688 -5.89501 -5.89328 -0.96249 -0.87329 -0.82229 -0.81484 -0.74780 -0.72445 -0.71141 -0.65808 -0.63227 -0.59889 -0.58187 -0.55733 -0.51480 -0.49679 -0.47234 -0.46772 -0.44008 -0.43576 -0.41762 -0.41009 -0.40392 -0.39783 -0.37729 -0.37060 -0.36123 -0.34934 -0.33794 -0.32971 -0.32479 -0.31625 -0.26568 -0.26112 -0.25644 -0.25472 -0.24939 -0.23881 -0.23481 -0.23450 -0.08509 -0.08012 -0.07217 -0.03502 -0.01400 -0.01201 -0.00665 0.04177 0.06936 0.07341 0.09268 0.10853 0.11689 0.11873 0.12075 0.13050 0.13561 0.13624 0.15899 0.16298 0.18509 0.19258 0.20828 0.21361 0.23235 0.23693 0.24178 0.24840 0.26017 0.26100 0.27040 0.29762 0.30024 0.30654 0.31067 0.31896 0.32838 0.33092 0.33749 0.36038 0.36194 0.37166 0.38160 0.38782 0.39480 0.39692 0.42012 0.42075 0.44306 0.44702 0.45962 0.47469 0.49479 0.50145 0.54827 0.56401 0.57208 0.58436 0.58593 0.59500 0.62600 0.63203 0.67601 0.67681 0.69441 0.70535 0.72983 0.75527 0.78623 0.80225 0.82036 0.82575 0.85558 0.88235 0.90322 0.90883 0.93779 0.96295 0.97320 0.97926 1.01238 1.01751 1.03190 1.08022 1.08746 1.09741 1.13319 1.13755 1.15078 1.21184 1.24347 1.29244 1.37212 1.39086 1.45074 1.56123 5.08194 5.14720 5.16441 5.89899 5.90302 5.92252 7.40140 8.67739 22.25530 22.43832 22.49888 22.52099 22.52354 22.56438 22.60483 22.64222 22.66381 22.73966 41.41597 41.45096 191.64742 217.55619 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 Cl S O O C C C C C C C C C C H H H H H H H H H H H -0.066777 0.874311 -0.544238 -0.543585 -0.356294 -0.430322 -0.430064 -0.360075 -0.043755 -0.259646 -0.261761 -0.204090 -0.203616 -0.216733 0.281204 0.315922 0.259109 0.259007 0.316185 0.310458 0.288846 0.289706 0.243320 0.243309 0.239578 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 Cl S O O C C C C C C C C C C -0.066777 0.874311 -0.544238 -0.543585 -0.075090 0.144709 0.145128 -0.049616 -0.043755 0.029200 0.027945 0.039230 0.039693 0.022845 0.00000 -1.59686347e+00 -1.42070114e-01 -1.92762023e+00 2.02089711e+02 5.71930715e-01 1.32819692e+02 1.04655981e+01 -1.94599693e+00 9.83394667e+01 -13.7791 -7.3832 -0.0022 -0.0020 0.0007 6.1329 14.8804 30.5670 37.4384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4901 30.4761 37.3701 71.2468 127.6461 163.5087 181.1596 191.4166 243.9254 245.1773 313.3341 336.3262 366.9868 395.1145 404.9118 427.1946 467.2161 520.7732 542.0311 603.0462 659.3671 693.5290 761.1463 785.6272 789.6630 792.1329 854.8602 910.8279 915.8621 919.2706 936.0250 979.0123 984.9509 997.7523 1006.0740 1006.8774 1010.4862 1029.8227 1050.1288 1069.3114 1076.2874 1116.7661 1173.7395 1177.1796 1185.5734 1196.3942 1238.7928 1245.3587 1261.4624 1278.1646 1302.3422 1383.3407 1425.1954 1435.5344 1436.4978 1452.7652 1578.4613 1603.0080 3024.3537 3027.8447 3089.1895 3099.6153 3103.4850 3116.4164 3137.3635 3146.1024 3153.9083 3163.2798 3174.1685 3.8775 7.9022 4.0102 5.1454 5.9802 6.1650 7.5051 5.5941 8.5918 7.5556 3.9276 7.7857 3.4572 4.0014 2.8362 4.0122 3.8002 5.3060 3.9330 6.4775 6.9824 2.3939 1.4555 8.1632 1.3879 6.2760 1.2425 2.8259 6.3569 1.8811 1.3565 5.8375 1.3877 3.4766 1.3528 2.0198 2.4114 3.0546 2.1781 1.2735 1.5452 1.4441 1.0569 1.1254 1.5284 1.2480 1.3595 1.3473 1.2329 1.3937 1.3036 8.5215 1.0770 2.2052 1.0949 2.0367 5.8197 6.9030 1.0586 1.0613 1.0939 1.0986 1.1046 1.0943 1.0857 1.0882 1.0927 1.0970 1.1017 0.0004 0.0043 0.0033 0.0154 0.0574 0.0971 0.1451 0.1208 0.3012 0.2676 0.2272 0.5189 0.2743 0.3681 0.2740 0.4314 0.4888 0.8478 0.6808 1.3879 1.7886 0.6784 0.4968 2.9685 0.5099 2.3202 0.5350 1.3813 3.1416 0.9366 0.7003 3.2965 0.7932 2.0392 0.8068 1.2064 1.4507 1.9087 1.4152 0.8579 1.0546 1.0612 0.8579 0.9188 1.2657 1.0525 1.2292 1.2311 1.1559 1.3415 1.3027 9.6078 1.2888 2.6775 1.3311 2.5326 8.5431 10.4510 5.7046 5.7327 6.1505 6.2186 6.2682 6.2619 6.2965 6.3463 6.4037 6.4673 6.5398 0.1137 1.3156 0.3800 3.6709 3.9262 0.9555 1.9485 7.3502 9.0796 0.4918 0.0125 22.5929 43.2663 0.2061 0.0047 1.4084 36.2008 88.7151 2.0334 0.0082 3.4494 34.2890 79.4383 38.5696 1.1193 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